diff --git a/.gitattributes b/.gitattributes index e26c908546d6c99abcf4f176d2a2dd8a35671440..868ebcc091c9971da72dff82f3d2c96a231bd3ff 100644 --- a/.gitattributes +++ b/.gitattributes @@ -266,3 +266,18 @@ aobasis/siesta.DM filter=lfs diff=lfs merge=lfs -text 3_epc/displacements/group_4/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text 3_epc/displacements/group_5/tmp/VSC filter=lfs diff=lfs merge=lfs -text 3_epc/displacements/group_5/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +3_epc/displacements/group_2/tmp/VSC filter=lfs diff=lfs merge=lfs -text +3_epc/displacements/group_2/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +4_epw/diamond.chk filter=lfs diff=lfs merge=lfs -text +4_epw/displacements/group_1/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +4_epw/displacements/scf_0/V_list.jld2 filter=lfs diff=lfs merge=lfs -text +4_epw/displacements/scf_0/U_list.jld2 filter=lfs diff=lfs merge=lfs -text +4_epw/displacements/scf_0/eps_arr_list.jld2 filter=lfs diff=lfs merge=lfs -text +4_epw/displacements/scf_0/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +4_epw/diamond_dft.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +4_epw/diamond_dft.save/diamond.epb1 filter=lfs diff=lfs merge=lfs -text +4_epw/tmp/diamond.epb1 filter=lfs diff=lfs merge=lfs -text +4_epw/tmp/diamond.epmatwp filter=lfs diff=lfs merge=lfs -text +4_epw/tmp/save/diamond.dvscf_q1 filter=lfs diff=lfs merge=lfs -text +4_epw/tmp/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +4_epw/tmp/_ph0/diamond.dvscf1 filter=lfs diff=lfs merge=lfs -text diff --git a/3_epc/__pycache__/ml_epc.cpython-311.pyc b/3_epc/__pycache__/ml_epc.cpython-311.pyc new file mode 100644 index 0000000000000000000000000000000000000000..aa158774e710919e0a15622c052aedc63bbf422d Binary files /dev/null and b/3_epc/__pycache__/ml_epc.cpython-311.pyc differ diff --git a/3_epc/displacements/dyn_mat/dyn_mat1 b/3_epc/displacements/dyn_mat/dyn_mat1 new file mode 100644 index 0000000000000000000000000000000000000000..c29b6e45b049530a0934d169362d32fef890b894 --- /dev/null +++ b/3_epc/displacements/dyn_mat/dyn_mat1 @@ -0,0 +1,6 @@ +0.7550842162591483 0.0 2.4077714294854348e-17 0.0 1.692729733763709e-17 0.0 -0.7550842162591483 0.0 -2.4077714294854348e-17 0.0 -1.692729733763709e-17 0.0 +2.4077714294854348e-17 0.0 0.7550842162591482 0.0 3.6362959038875524e-18 0.0 -2.4077714294854348e-17 0.0 -0.7550842162591482 0.0 -3.6362959038875524e-18 0.0 +1.692729733763709e-17 0.0 3.6362959038875524e-18 0.0 0.7550842162591483 0.0 -1.692729733763709e-17 0.0 -3.6362959038875524e-18 0.0 -0.7550842162591483 0.0 +-0.7550842162591483 -0.0 -2.4077714294854348e-17 -0.0 -1.692729733763709e-17 -0.0 0.7550842162591483 0.0 2.4077714294854348e-17 0.0 1.692729733763709e-17 0.0 +-2.4077714294854348e-17 -0.0 -0.7550842162591482 -0.0 -3.6362959038875524e-18 -0.0 2.4077714294854348e-17 0.0 0.7550842162591482 0.0 3.6362959038875524e-18 0.0 +-1.692729733763709e-17 -0.0 -3.6362959038875524e-18 -0.0 -0.7550842162591483 -0.0 1.692729733763709e-17 0.0 3.6362959038875524e-18 0.0 0.7550842162591483 0.0 diff --git a/3_epc/displacements/group_2/errs.txt b/3_epc/displacements/group_2/errs.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_2/nerrs.txt b/3_epc/displacements/group_2/nerrs.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_2/nscf.in b/3_epc/displacements/group_2/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..ddd93d207943a23a9a829c873347999066887474 --- /dev/null +++ b/3_epc/displacements/group_2/nscf.in @@ -0,0 +1,261 @@ +&CONTROL + calculation = 'nscf' + verbosity = 'high' + tstress = .false. + tprnfor = .true. + outdir = './tmp/' + prefix = 'scf' + pseudo_dir = '/home/apolyukhin/scripts/ml/diamond-qe/pseudos/' +/ +&SYSTEM + ibrav = 0 + nbnd = 8 + ecutwfc = 60 + nosym = .true. + noinv = .true. + ntyp = 1 + nat = 2 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS crystal +216 + 0.000000000000 0.000000000000 0.000000000000 4.62962963e-03 + 0.000000000000 0.000000000000 0.166666666667 4.62962963e-03 + 0.000000000000 0.000000000000 0.333333333333 4.62962963e-03 + 0.000000000000 0.000000000000 0.500000000000 4.62962963e-03 + 0.000000000000 0.000000000000 0.666666666667 4.62962963e-03 + 0.000000000000 0.000000000000 0.833333333333 4.62962963e-03 + 0.000000000000 0.166666666667 0.000000000000 4.62962963e-03 + 0.000000000000 0.166666666667 0.166666666667 4.62962963e-03 + 0.000000000000 0.166666666667 0.333333333333 4.62962963e-03 + 0.000000000000 0.166666666667 0.500000000000 4.62962963e-03 + 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+1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C -0.0002098036 -0.0000000000 -0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/3_epc/displacements/group_2/nscf.out b/3_epc/displacements/group_2/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..d6f903bb89b0322b0ffe300c0184d51c3491569b --- /dev/null +++ b/3_epc/displacements/group_2/nscf.out @@ -0,0 +1,2818 @@ + + Program PWSCF v.7.2 starts on 19Feb2026 at 20:39:23 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 838 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in +Warning: card &IONS ignored +Warning: card / ignored +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/scf.save/ + Atomic positions from file used, from input discarded + + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 16 613 613 129 + Max 48 48 18 615 615 130 + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 8 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/scripts/ml/diamond-qe/pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 -0.0001484 -0.0001484 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( -0.0002098 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593 + k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593 + k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593 + k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593 + k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593 + k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593 + k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593 + k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593 + k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593 + k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593 + k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593 + k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593 + k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593 + k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593 + k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593 + k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593 + k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593 + k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593 + k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593 + k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593 + k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593 + k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593 + k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593 + k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593 + k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593 + k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 + k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593 + k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593 + k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593 + k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593 + k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593 + k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593 + k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593 + k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593 + k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593 + k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593 + k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593 + k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593 + k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593 + k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593 + k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593 + k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593 + k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593 + k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593 + k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593 + k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593 + k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593 + k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593 + k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593 + k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593 + k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593 + k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593 + k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593 + k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593 + k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593 + k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593 + k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593 + k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593 + k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593 + k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593 + k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593 + k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593 + k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593 + k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593 + k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593 + k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593 + k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593 + k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593 + k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593 + k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593 + k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593 + k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593 + k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593 + k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593 + k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593 + k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593 + k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593 + k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593 + k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593 + k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593 + k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593 + k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593 + k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.01 MB + + Dynamical RAM for wfc (w. buffer): 0.01 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.01 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.02 MB + + Dynamical RAM for hpsi: 0.02 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 0.58 MB + + Estimated max dynamical RAM per process > 0.63 MB + + Estimated total dynamical RAM > 5.08 MB + + The potential is recalculated from file : + ./tmp/scf.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 2 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 3 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 4 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 5 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 6 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 7 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 8 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 9 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 10 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 11 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 12 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 13 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 14 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 15 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 16 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 17 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 18 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 19 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 20 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 21 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 22 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 23 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 24 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 25 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 26 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 27 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 28 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 29 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 30 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 31 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 32 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 33 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 34 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 35 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 36 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 37 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 38 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 39 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 40 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 41 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 42 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 43 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 44 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 45 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 46 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 47 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 48 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 49 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 50 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 51 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 52 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 53 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 54 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 55 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 56 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 57 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 58 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 59 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 60 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 61 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 62 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 63 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 64 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 65 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 66 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 67 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 68 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 69 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 70 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 71 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 72 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 73 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 74 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 75 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 76 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 77 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 78 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 79 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 80 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 81 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 82 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 83 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 84 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 85 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 86 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 87 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 88 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 89 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 90 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 91 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 92 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 93 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 94 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 95 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 96 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 97 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 98 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 99 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 100 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 101 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 102 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 103 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 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130 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 131 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 132 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 133 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 134 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 135 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 136 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 137 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 138 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 139 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 140 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 141 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 142 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 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169 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 170 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 171 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 172 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 173 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 174 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 175 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 176 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 177 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 178 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 179 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 180 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 181 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 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208 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 209 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 210 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 211 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 212 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 213 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 214 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 215 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 216 of 216 + total cpu time spent up to now is 3.2 secs + + ethr = 1.00E-13, avg # of iterations = 27.0 + + total cpu time spent up to now is 3.2 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3565 13.3647 13.3728 18.9907 18.9980 19.0052 26.6730 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 20.3369 20.3493 20.8026 27.3268 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 21.6882 21.7047 21.9691 28.6290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 21.8748 21.8929 22.2452 29.0910 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.4714-0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 21.6882 21.7047 21.9691 28.6290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.5893-0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 20.3369 20.3493 20.8026 27.3268 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 20.3369 20.3493 20.8026 27.3268 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 18.3356 22.4378 22.4379 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 19.4251 24.1870 24.2714 25.1991 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 20.5189 24.1443 24.6311 27.6947 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 21.4840 22.9837 24.4423 28.3296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.4714-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 21.0370 22.0398 22.7680 27.0854 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 21.6882 21.7047 21.9691 28.6290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 19.4251 24.1870 24.2714 25.1991 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 17.5642 21.1734 27.4507 27.4508 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 18.6876 21.7827 28.2367 28.6090 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 19.7728 26.3303 26.9419 28.3798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 21.4840 22.9837 24.4423 28.3296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 21.8748 21.8929 22.2452 29.0910 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 20.5189 24.1443 24.6311 27.6947 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 18.6876 21.7827 28.2367 28.6090 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 18.1822 18.1822 30.1935 30.1935 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 18.6876 21.7827 28.2367 28.6090 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 20.5189 24.1443 24.6311 27.6947 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 21.6882 21.7047 21.9691 28.6290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 21.4840 22.9837 24.4423 28.3296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071-0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 19.7728 26.3303 26.9419 28.3798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 18.6876 21.7827 28.2367 28.6090 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 17.5642 21.1734 27.4507 27.4508 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0607 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 19.4251 24.1870 24.2714 25.1991 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 20.3369 20.3493 20.8026 27.3268 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071-0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 21.0370 22.0398 22.7680 27.0854 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 21.4840 22.9837 24.4423 28.3296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 20.5189 24.1443 24.6311 27.6947 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0607-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 19.4251 24.1870 24.2714 25.1991 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.1785 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 18.3356 22.4378 22.4379 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 20.3383 20.3454 20.8053 27.3279 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 18.3356 22.4351 22.4406 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 19.4271 24.1905 24.2666 25.1971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 20.5220 24.1378 24.6341 27.6921 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 21.4864 22.9770 24.4464 28.3294 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.7071-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 21.0321 22.0402 22.7730 27.0859 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 18.3356 22.4351 22.4406 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 20.3409 20.3480 20.7999 27.3257 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 21.0421 22.0392 22.7630 27.0849 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 21.4816 22.9903 24.4383 28.3298 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 20.5159 24.1508 24.6280 27.6974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.5893-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 19.4232 24.1835 24.2762 25.2011 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 19.4271 24.1905 24.2666 25.1971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 21.0421 22.0392 22.7630 27.0849 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 19.4265 24.1889 24.2677 25.1966 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 22.2130 23.4596 27.1422 27.4016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1162 23.4303 24.8287 27.5742 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 20.5220 24.1378 24.6341 27.6921 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 21.4816 22.9903 24.4383 28.3298 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 18.6883 21.7819 28.2344 28.6094 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 21.6441 21.6472 27.9162 27.9170 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 22.2266 23.4428 27.1508 27.3963 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 21.4864 22.9770 24.4464 28.3294 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 20.5159 24.1508 24.6280 27.6974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 22.2130 23.4596 27.1422 27.4016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 21.6441 21.6472 27.9162 27.9170 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 18.6870 21.7834 28.2389 28.6085 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 21.0321 22.0402 22.7730 27.0859 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 19.4232 24.1835 24.2762 25.2011 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1162 23.4303 24.8287 27.5742 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 22.2266 23.4428 27.1508 27.3963 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 1.0607 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 19.4238 24.1850 24.2751 25.2016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 21.6926 21.7022 21.9699 28.6326 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 19.4258 24.1885 24.2703 25.1996 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 17.5642 21.1734 27.4480 27.4535 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 18.6897 21.7807 28.2319 28.6114 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 19.7749 26.3258 26.9423 28.3799 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 21.4861 22.9809 24.4449 28.3329 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 19.4258 24.1885 24.2703 25.1996 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 21.0371 22.0397 22.7680 27.0854 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 19.4245 24.1855 24.2725 25.1986 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 22.2198 23.4512 27.1465 27.3990 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 17.5642 21.1734 27.4480 27.4535 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 19.4245 24.1855 24.2725 25.1986 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 21.6908 21.7003 21.9681 28.6255 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 21.4819 22.9863 24.4398 28.3263 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 19.7708 26.3348 26.9414 28.3798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 18.6856 21.7846 28.2414 28.6065 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 18.6897 21.7807 28.2319 28.6114 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 21.4819 22.9863 24.4398 28.3263 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 20.5199 24.1390 24.6326 27.6905 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 22.2212 23.4471 27.1534 27.3937 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.4714 0.0000 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 21.6436 21.6477 27.9149 27.9183 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 19.7749 26.3258 26.9423 28.3799 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 22.2198 23.4512 27.1465 27.3990 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 19.7708 26.3348 26.9414 28.3798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 22.2212 23.4471 27.1534 27.3937 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 19.7728 26.3303 26.9418 28.3798 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 22.2184 23.4553 27.1396 27.4042 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 21.4861 22.9809 24.4449 28.3329 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 18.6856 21.7846 28.2414 28.6065 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.7071 0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 21.6436 21.6477 27.9149 27.9183 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 22.2184 23.4553 27.1396 27.4042 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 20.5180 24.1495 24.6295 27.6990 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3563 -0.0312 10.5558 10.5619 21.8802 21.8906 22.2457 29.0955 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 20.5211 24.1431 24.6325 27.6963 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 18.6890 21.7814 28.2341 28.6109 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 18.1804 18.1840 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0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 21.4864 22.9770 24.4464 28.3294 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 20.5220 24.1378 24.6341 27.6921 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 19.4271 24.1905 24.2666 25.1971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 1.1785 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 18.3356 22.4351 22.4406 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 21.0321 22.0402 22.7730 27.0859 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 19.4238 24.1850 24.2751 25.2016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 22.2266 23.4428 27.1508 27.3963 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.9428 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1162 23.4303 24.8287 27.5742 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 19.4232 24.1835 24.2762 25.2011 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 21.4864 22.9770 24.4464 28.3294 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 21.1146 23.4345 24.8261 27.5762 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 18.6870 21.7834 28.2389 28.6085 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 21.6441 21.6472 27.9162 27.9170 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 22.2130 23.4596 27.1422 27.4016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 20.5159 24.1508 24.6280 27.6974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 20.5220 24.1378 24.6341 27.6921 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 22.2266 23.4428 27.1508 27.3963 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.4714 0.7071 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 21.6441 21.6472 27.9162 27.9170 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 18.6883 21.7819 28.2344 28.6094 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 21.4816 22.9903 24.4383 28.3298 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k =-0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 19.4271 24.1905 24.2666 25.1971 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.2357 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1162 23.4303 24.8287 27.5742 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 22.2130 23.4596 27.1422 27.4016 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 27.5722 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 19.4265 24.1889 24.2677 25.1966 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 21.0421 22.0392 22.7630 27.0849 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.0000 0.0000 1.1785 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 18.3356 22.4351 22.4406 26.0868 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 19.4232 24.1835 24.2762 25.2011 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 20.5159 24.1508 24.6280 27.6974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 21.4816 22.9903 24.4383 28.3298 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 21.0421 22.0392 22.7630 27.0849 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 20.3409 20.3480 20.7999 27.3257 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): 13.3728 17.5642 + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.01s CPU 0.01s WALL ( 1 calls) + electrons : 2.19s CPU 3.15s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.09s CPU 0.14s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 2.18s CPU 3.14s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 216 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 216 calls) + cegterg : 2.07s CPU 2.97s WALL ( 430 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.26s CPU 0.36s WALL ( 6043 calls) + cegterg:over : 0.12s CPU 0.17s WALL ( 5827 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 5827 calls) + cegterg:last : 0.03s CPU 0.04s WALL ( 4379 calls) + h_psi : 1.59s CPU 2.30s WALL ( 6473 calls) + g_psi : 0.01s CPU 0.02s WALL ( 5827 calls) + + Called by h_psi: + h_psi:calbec : 0.08s CPU 0.12s WALL ( 6473 calls) + vloc_psi : 1.42s CPU 2.05s WALL ( 6473 calls) + add_vuspsi : 0.03s CPU 0.04s WALL ( 6473 calls) + + General routines + calbec : 0.06s CPU 0.09s WALL ( 6473 calls) + fft : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 1.24s CPU 1.79s WALL ( 75634 calls) + davcio : 0.01s CPU 0.01s WALL ( 432 calls) + + Parallel routines + + PWSCF : 2.28s CPU 3.30s WALL + + + This run was terminated on: 20:39:26 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_2/pw2bgw.in b/3_epc/displacements/group_2/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3fefc12d26adb121afad6eb7ac3cdd47b1d5b37e --- /dev/null +++ b/3_epc/displacements/group_2/pw2bgw.in @@ -0,0 +1,19 @@ +&input_pw2bgw + prefix = 'scf' + outdir = './tmp/' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + wfng_kgrid = .true. + wfng_nk1 = 6 + wfng_nk2 = 6 + wfng_nk3 = 6 + wfng_dk1 = 0.0 + wfng_dk2 = 0.0 + wfng_dk3 = 0.0 + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/3_epc/displacements/group_2/pw2bgw.out b/3_epc/displacements/group_2/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..ad2f31b5eebddf6d70fa24dd9d7b31297a590294 --- /dev/null +++ b/3_epc/displacements/group_2/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 19Feb2026 at 20:57:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 1180 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./tmp/scf.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 16 613 613 129 + Max 48 48 18 615 615 130 + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.09s CPU 0.10s WALL + + + This run was terminated on: 20:57:34 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/element.dat b/3_epc/displacements/group_2/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..1eb61bf3521ddecdb69977631fed8bb365e704eb --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,2 @@ +6 +6 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/graph.pkl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/graph.pkl new file mode 100644 index 0000000000000000000000000000000000000000..18921bac75b5ef278b9eb66f6fc2bc5d760b2053 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/graph.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a15241b608961969795238c6f169bd5bd3051a9dbb5ea8d0547de68662e7cf4b +size 8317809 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..57380272a7f482c8859a11fa8281d4921d58065e --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ae52fa39525ef0a718bf370f90561ad42402644cf68db6e16843af1eab02568 +size 558800 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred.h5 new file mode 100644 index 0000000000000000000000000000000000000000..b8458b9a7a4fa27b8526806bc88d654d74dd4e3f --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96b6b776c234093a0122295856519a5cc69df11111a2ffd8d05f1f47661c33cf +size 519600 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred_e3.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred_e3.h5 new file mode 100644 index 0000000000000000000000000000000000000000..49f17dbb068ea08b058173aedad6f4e4aab1b069 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/hamiltonians_pred_e3.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a210043a81f63d4a67c18658090918c3feeb233c03d37d28ba790be28cab499 +size 349388 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/info.json b/3_epc/displacements/group_2/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..cedc0800527d526067961acb4770f85a552de7f3 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false} \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/lat.dat b/3_epc/displacements/group_2/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..57549559fdf027105474116f6f1bc1721925996e --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 1.783499998856923785e+00 1.783499998856923785e+00 +1.783499998856923785e+00 0.000000000000000000e+00 1.783499998856923785e+00 +1.783499998856923785e+00 1.783499998856923785e+00 0.000000000000000000e+00 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/orbital_types.dat b/3_epc/displacements/group_2/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..eab49e9b18c4e546de944bf4decf3042bb987aad --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,2 @@ +0 0 1 1 2 +0 0 1 1 2 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/overlaps.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..2a97807ac43b8483e012076cd8ef1b8f881c4084 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93be262efa2eaefa593c5f63b5ce80fc26d40fcfaa49cd7c55c13da50cccd381 +size 499888 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/config.ini b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/config.ini new file mode 100644 index 0000000000000000000000000000000000000000..8e0b597caaa2b9647260d04ba0ba03d69399d477 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/config.ini @@ -0,0 +1,82 @@ +[basic] +graph_dir = /home/apolyukhin/scripts/ml/diamond-qe/deeph-data/graph +save_dir = /home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std +raw_dir = /home/apolyukhin/scripts/ml/diamond-qe/deeph-data/preprocess +dataset_name = diamond_qe +only_get_graph = False +interface = h5 +target = hamiltonian +disable_cuda = True +device = cpu +num_threads = -1 +save_to_time_folder = False +save_csv = True +tb_writer = False +seed = 42 +multiprocessing = 0 +orbital = [{"6 6": [0, 0]}, {"6 6": [0, 1]}, {"6 6": [0, 2]}, {"6 6": [0, 3]}, {"6 6": [0, 4]}, {"6 6": [0, 5]}, {"6 6": [0, 6]}, {"6 6": [0, 7]}, {"6 6": [0, 8]}, {"6 6": [0, 9]}, {"6 6": [0, 10]}, {"6 6": [0, 11]}, {"6 6": [0, 12]}, {"6 6": [1, 0]}, {"6 6": [1, 1]}, {"6 6": [1, 2]}, {"6 6": [1, 3]}, {"6 6": [1, 4]}, {"6 6": [1, 5]}, {"6 6": [1, 6]}, {"6 6": [1, 7]}, {"6 6": [1, 8]}, {"6 6": [1, 9]}, {"6 6": [1, 10]}, {"6 6": [1, 11]}, {"6 6": [1, 12]}, {"6 6": [2, 0]}, {"6 6": [2, 1]}, {"6 6": [2, 2]}, {"6 6": [2, 3]}, {"6 6": [2, 4]}, {"6 6": [2, 5]}, {"6 6": [2, 6]}, {"6 6": [2, 7]}, {"6 6": [2, 8]}, {"6 6": [2, 9]}, {"6 6": [2, 10]}, {"6 6": [2, 11]}, {"6 6": [2, 12]}, {"6 6": [3, 0]}, {"6 6": [3, 1]}, {"6 6": [3, 2]}, {"6 6": [3, 3]}, {"6 6": [3, 4]}, {"6 6": [3, 5]}, {"6 6": [3, 6]}, {"6 6": [3, 7]}, {"6 6": [3, 8]}, {"6 6": [3, 9]}, {"6 6": [3, 10]}, {"6 6": [3, 11]}, {"6 6": [3, 12]}, {"6 6": [4, 0]}, {"6 6": [4, 1]}, {"6 6": [4, 2]}, {"6 6": [4, 3]}, {"6 6": [4, 4]}, {"6 6": [4, 5]}, {"6 6": [4, 6]}, {"6 6": [4, 7]}, {"6 6": [4, 8]}, {"6 6": [4, 9]}, {"6 6": [4, 10]}, {"6 6": [4, 11]}, {"6 6": [4, 12]}, {"6 6": [5, 0]}, {"6 6": [5, 1]}, {"6 6": [5, 2]}, {"6 6": [5, 3]}, {"6 6": [5, 4]}, {"6 6": [5, 5]}, {"6 6": [5, 6]}, {"6 6": [5, 7]}, {"6 6": [5, 8]}, {"6 6": [5, 9]}, {"6 6": [5, 10]}, {"6 6": [5, 11]}, {"6 6": [5, 12]}, {"6 6": [6, 0]}, {"6 6": [6, 1]}, {"6 6": [6, 2]}, {"6 6": [6, 3]}, {"6 6": [6, 4]}, {"6 6": [6, 5]}, {"6 6": [6, 6]}, {"6 6": [6, 7]}, {"6 6": [6, 8]}, {"6 6": [6, 9]}, {"6 6": [6, 10]}, {"6 6": [6, 11]}, {"6 6": [6, 12]}, {"6 6": [7, 0]}, {"6 6": [7, 1]}, {"6 6": [7, 2]}, {"6 6": [7, 3]}, {"6 6": [7, 4]}, {"6 6": [7, 5]}, {"6 6": [7, 6]}, {"6 6": [7, 7]}, {"6 6": [7, 8]}, {"6 6": [7, 9]}, {"6 6": [7, 10]}, {"6 6": [7, 11]}, {"6 6": [7, 12]}, {"6 6": [8, 0]}, {"6 6": [8, 1]}, {"6 6": [8, 2]}, {"6 6": [8, 3]}, {"6 6": [8, 4]}, {"6 6": [8, 5]}, {"6 6": [8, 6]}, {"6 6": [8, 7]}, {"6 6": [8, 8]}, {"6 6": [8, 9]}, {"6 6": [8, 10]}, {"6 6": [8, 11]}, {"6 6": [8, 12]}, {"6 6": [9, 0]}, {"6 6": [9, 1]}, {"6 6": [9, 2]}, {"6 6": [9, 3]}, {"6 6": [9, 4]}, {"6 6": [9, 5]}, {"6 6": [9, 6]}, {"6 6": [9, 7]}, {"6 6": [9, 8]}, {"6 6": [9, 9]}, {"6 6": [9, 10]}, {"6 6": [9, 11]}, {"6 6": [9, 12]}, {"6 6": [10, 0]}, {"6 6": [10, 1]}, {"6 6": [10, 2]}, {"6 6": [10, 3]}, {"6 6": [10, 4]}, {"6 6": [10, 5]}, {"6 6": [10, 6]}, {"6 6": [10, 7]}, {"6 6": [10, 8]}, {"6 6": [10, 9]}, {"6 6": [10, 10]}, {"6 6": [10, 11]}, {"6 6": [10, 12]}, {"6 6": [11, 0]}, {"6 6": [11, 1]}, {"6 6": [11, 2]}, {"6 6": [11, 3]}, {"6 6": [11, 4]}, {"6 6": [11, 5]}, {"6 6": [11, 6]}, {"6 6": [11, 7]}, {"6 6": [11, 8]}, {"6 6": [11, 9]}, {"6 6": [11, 10]}, {"6 6": [11, 11]}, {"6 6": [11, 12]}, {"6 6": [12, 0]}, {"6 6": [12, 1]}, {"6 6": [12, 2]}, {"6 6": [12, 3]}, {"6 6": [12, 4]}, {"6 6": [12, 5]}, {"6 6": [12, 6]}, {"6 6": [12, 7]}, {"6 6": [12, 8]}, {"6 6": [12, 9]}, {"6 6": [12, 10]}, {"6 6": [12, 11]}, {"6 6": [12, 12]}] +o_component = H +energy_component = summation +max_element = -1 +statistics = False +normalizer = False +boxcox = False + +[graph] +radius = -1.0 +max_num_nbr = 0 +create_from_dft = True +if_lcmp_graph = True +separate_onsite = False +new_sp = False + +[train] +epochs = 5000 +pretrained = +resume = +train_ratio = 0.6 +val_ratio = 0.2 +test_ratio = 0.2 +early_stopping_loss = 0.0 +early_stopping_loss_epoch = [0.000000, 500] +revert_then_decay = True +revert_threshold = 30 +revert_decay_epoch = [800, 2000, 3000, 4000] +revert_decay_gamma = [0.4, 0.5, 0.5, 0.4] +clip_grad = True +clip_grad_value = 4.2 +switch_sgd = False +switch_sgd_lr = 1e-4 +switch_sgd_epoch = -1 + +[hyperparameter] +batch_size = 1 +dtype = float32 +optimizer = adam +learning_rate = 0.001 +lr_scheduler = +lr_milestones = [] +momentum = 0.9 +weight_decay = 0 +criterion = MaskMSELoss +retain_edge_fea = True +lambda_eij = 0.0 +lambda_ei = 0.1 +lambda_etot = 0.0 + +[network] +atom_fea_len = 64 +edge_fea_len = 128 +gauss_stop = 6.0 +num_l = 4 +aggr = add +distance_expansion = GaussianBasis +if_exp = True +if_multiplelinear = False +if_edge_update = True +if_lcmp = True +normalization = LayerNorm +atom_update_net = PAINN +trainable_gaussians = False +type_affine = False + diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/result.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/result.txt new file mode 100644 index 0000000000000000000000000000000000000000..7db13bf0d582ce6e1bab5ce8d67a01d34695c798 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/result.txt @@ -0,0 +1,87 @@ +====== CONFIG ====== +[basic] +graph_dir=/home/apolyukhin/scripts/ml/diamond-qe/deeph-data/graph +save_dir=/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std +raw_dir=/home/apolyukhin/scripts/ml/diamond-qe/deeph-data/preprocess +dataset_name=diamond_qe +only_get_graph=False +interface=h5 +target=hamiltonian +disable_cuda=True +device=cpu +num_threads=-1 +save_to_time_folder=False +save_csv=True +tb_writer=False +seed=42 +multiprocessing=0 +orbital=[{"6 6": [0, 0]}, {"6 6": [0, 1]}, {"6 6": [0, 2]}, {"6 6": [0, 3]}, {"6 6": [0, 4]}, {"6 6": [0, 5]}, {"6 6": [0, 6]}, {"6 6": [0, 7]}, {"6 6": [0, 8]}, {"6 6": [0, 9]}, {"6 6": [0, 10]}, {"6 6": [0, 11]}, {"6 6": [0, 12]}, {"6 6": [1, 0]}, {"6 6": [1, 1]}, {"6 6": [1, 2]}, {"6 6": [1, 3]}, {"6 6": [1, 4]}, {"6 6": [1, 5]}, {"6 6": [1, 6]}, {"6 6": [1, 7]}, {"6 6": [1, 8]}, {"6 6": [1, 9]}, {"6 6": [1, 10]}, {"6 6": [1, 11]}, {"6 6": [1, 12]}, {"6 6": [2, 0]}, {"6 6": [2, 1]}, {"6 6": [2, 2]}, {"6 6": [2, 3]}, {"6 6": [2, 4]}, {"6 6": [2, 5]}, {"6 6": [2, 6]}, {"6 6": [2, 7]}, {"6 6": [2, 8]}, {"6 6": [2, 9]}, {"6 6": [2, 10]}, {"6 6": [2, 11]}, {"6 6": [2, 12]}, {"6 6": [3, 0]}, {"6 6": [3, 1]}, {"6 6": [3, 2]}, {"6 6": [3, 3]}, {"6 6": [3, 4]}, {"6 6": [3, 5]}, {"6 6": [3, 6]}, {"6 6": [3, 7]}, {"6 6": [3, 8]}, {"6 6": [3, 9]}, {"6 6": [3, 10]}, {"6 6": [3, 11]}, {"6 6": [3, 12]}, {"6 6": [4, 0]}, {"6 6": [4, 1]}, {"6 6": [4, 2]}, {"6 6": [4, 3]}, {"6 6": [4, 4]}, {"6 6": [4, 5]}, {"6 6": [4, 6]}, {"6 6": [4, 7]}, {"6 6": [4, 8]}, {"6 6": [4, 9]}, {"6 6": [4, 10]}, {"6 6": [4, 11]}, {"6 6": [4, 12]}, {"6 6": [5, 0]}, {"6 6": [5, 1]}, {"6 6": [5, 2]}, {"6 6": [5, 3]}, {"6 6": [5, 4]}, {"6 6": [5, 5]}, {"6 6": [5, 6]}, {"6 6": [5, 7]}, {"6 6": [5, 8]}, {"6 6": [5, 9]}, {"6 6": [5, 10]}, {"6 6": [5, 11]}, {"6 6": [5, 12]}, {"6 6": [6, 0]}, {"6 6": [6, 1]}, {"6 6": [6, 2]}, {"6 6": [6, 3]}, {"6 6": [6, 4]}, {"6 6": [6, 5]}, {"6 6": [6, 6]}, {"6 6": [6, 7]}, {"6 6": [6, 8]}, {"6 6": [6, 9]}, {"6 6": [6, 10]}, {"6 6": [6, 11]}, {"6 6": [6, 12]}, {"6 6": [7, 0]}, {"6 6": [7, 1]}, {"6 6": [7, 2]}, {"6 6": [7, 3]}, {"6 6": [7, 4]}, {"6 6": [7, 5]}, {"6 6": [7, 6]}, {"6 6": [7, 7]}, {"6 6": [7, 8]}, {"6 6": [7, 9]}, {"6 6": [7, 10]}, {"6 6": [7, 11]}, {"6 6": [7, 12]}, {"6 6": [8, 0]}, {"6 6": [8, 1]}, {"6 6": [8, 2]}, {"6 6": [8, 3]}, {"6 6": [8, 4]}, {"6 6": [8, 5]}, {"6 6": [8, 6]}, {"6 6": [8, 7]}, {"6 6": [8, 8]}, {"6 6": [8, 9]}, {"6 6": [8, 10]}, {"6 6": [8, 11]}, {"6 6": [8, 12]}, {"6 6": [9, 0]}, {"6 6": [9, 1]}, {"6 6": [9, 2]}, {"6 6": [9, 3]}, {"6 6": [9, 4]}, {"6 6": [9, 5]}, {"6 6": [9, 6]}, {"6 6": [9, 7]}, {"6 6": [9, 8]}, {"6 6": [9, 9]}, {"6 6": [9, 10]}, {"6 6": [9, 11]}, {"6 6": [9, 12]}, {"6 6": [10, 0]}, {"6 6": [10, 1]}, {"6 6": [10, 2]}, {"6 6": [10, 3]}, {"6 6": [10, 4]}, {"6 6": [10, 5]}, {"6 6": [10, 6]}, {"6 6": [10, 7]}, {"6 6": [10, 8]}, {"6 6": [10, 9]}, {"6 6": [10, 10]}, {"6 6": [10, 11]}, {"6 6": [10, 12]}, {"6 6": [11, 0]}, {"6 6": [11, 1]}, {"6 6": [11, 2]}, {"6 6": [11, 3]}, {"6 6": [11, 4]}, {"6 6": [11, 5]}, {"6 6": [11, 6]}, {"6 6": [11, 7]}, {"6 6": [11, 8]}, {"6 6": [11, 9]}, {"6 6": [11, 10]}, {"6 6": [11, 11]}, {"6 6": [11, 12]}, {"6 6": [12, 0]}, {"6 6": [12, 1]}, {"6 6": [12, 2]}, {"6 6": [12, 3]}, {"6 6": [12, 4]}, {"6 6": [12, 5]}, {"6 6": [12, 6]}, {"6 6": [12, 7]}, {"6 6": [12, 8]}, {"6 6": [12, 9]}, {"6 6": [12, 10]}, {"6 6": [12, 11]}, {"6 6": [12, 12]}] +o_component=H +energy_component=summation +max_element=-1 +statistics=False +normalizer=False +boxcox=False + +[graph] +radius=-1.0 +max_num_nbr=0 +create_from_dft=True +if_lcmp_graph=True +separate_onsite=False +new_sp=False + +[train] +epochs=5000 +pretrained= +resume= +train_ratio=0.6 +val_ratio=0.2 +test_ratio=0.2 +early_stopping_loss=0.0 +early_stopping_loss_epoch=[0.000000, 500] +revert_then_decay=True +revert_threshold=30 +revert_decay_epoch=[800, 2000, 3000, 4000] +revert_decay_gamma=[0.4, 0.5, 0.5, 0.4] +clip_grad=True +clip_grad_value=4.2 +switch_sgd=False +switch_sgd_lr=1e-4 +switch_sgd_epoch=-1 + +[hyperparameter] +batch_size=1 +dtype=float32 +optimizer=adam +learning_rate=0.001 +lr_scheduler= +lr_milestones=[] +momentum=0.9 +weight_decay=0 +criterion=MaskMSELoss +retain_edge_fea=True +lambda_eij=0.0 +lambda_ei=0.1 +lambda_etot=0.0 + +[network] +atom_fea_len=64 +edge_fea_len=128 +gauss_stop=6.0 +num_l=4 +aggr=add +distance_expansion=GaussianBasis +if_exp=True +if_multiplelinear=False +if_edge_update=True +if_lcmp=True +normalization=LayerNorm +atom_update_net=PAINN +trainable_gaussians=False +type_affine=False + +=> load best checkpoint (epoch 3217) +=> Atomic types: [6], spinful: False, the number of atomic types: 1. +Save processed graph to /home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/group_2/reconstruction/aohamiltonian/graph.pkl, cost 0.11085939407348633 seconds + 0%| | 0/1 [00:00`_ paper, which normalizes node features + group-wise via a learnable soft cluster assignment + + .. math:: + + \mathbf{S} = \text{softmax} (\mathbf{X} \mathbf{W}) + + where :math:`\mathbf{W} \in \mathbb{R}^{F \times G}` denotes a trainable + weight matrix mapping each node into one of :math:`G` clusters. + Normalization is then performed group-wise via: + + .. math:: + + \mathbf{X}^{\prime} = \mathbf{X} + \lambda \sum_{i = 1}^G + \text{BatchNorm}(\mathbf{S}[:, i] \odot \mathbf{X}) + + Args: + in_channels (int): Size of each input sample :math:`F`. + groups (int): The number of groups :math:`G`. + lamda (float, optional): The balancing factor :math:`\lambda` between + input embeddings and normalized embeddings. (default: :obj:`0.01`) + eps (float, optional): A value added to the denominator for numerical + stability. (default: :obj:`1e-5`) + momentum (float, optional): The value used for the running mean and + running variance computation. (default: :obj:`0.1`) + affine (bool, optional): If set to :obj:`True`, this module has + learnable affine parameters :math:`\gamma` and :math:`\beta`. + (default: :obj:`True`) + track_running_stats (bool, optional): If set to :obj:`True`, this + module tracks the running mean and variance, and when set to + :obj:`False`, this module does not track such statistics and always + uses batch statistics in both training and eval modes. + (default: :obj:`True`) + """ + def __init__(self, in_channels, groups, lamda=0.01, eps=1e-5, momentum=0.1, + affine=True, track_running_stats=True): + super(DiffGroupNorm, self).__init__() + + self.in_channels = in_channels + self.groups = groups + self.lamda = lamda + + self.lin = Linear(in_channels, groups, bias=False) + self.norm = BatchNorm1d(groups * in_channels, eps, momentum, affine, + track_running_stats) + + self.reset_parameters() + + def reset_parameters(self): + self.lin.reset_parameters() + self.norm.reset_parameters() + + def forward(self, x: Tensor) -> Tensor: + """""" + F, G = self.in_channels, self.groups + + s = self.lin(x).softmax(dim=-1) # [N, G] + out = s.unsqueeze(-1) * x.unsqueeze(-2) # [N, G, F] + out = self.norm(out.view(-1, G * F)).view(-1, G, F).sum(-2) # [N, F] + + return x + self.lamda * out + + @staticmethod + def group_distance_ratio(x: Tensor, y: Tensor, eps: float = 1e-5) -> float: + r"""Measures the ratio of inter-group distance over intra-group + distance + + .. math:: + R_{\text{Group}} = \frac{\frac{1}{(C-1)^2} \sum_{i!=j} + \frac{1}{|\mathbf{X}_i||\mathbf{X}_j|} \sum_{\mathbf{x}_{iv} + \in \mathbf{X}_i } \sum_{\mathbf{x}_{jv^{\prime}} \in \mathbf{X}_j} + {\| \mathbf{x}_{iv} - \mathbf{x}_{jv^{\prime}} \|}_2 }{ + \frac{1}{C} \sum_{i} \frac{1}{{|\mathbf{X}_i|}^2} + \sum_{\mathbf{x}_{iv}, \mathbf{x}_{iv^{\prime}} \in \mathbf{X}_i } + {\| \mathbf{x}_{iv} - \mathbf{x}_{iv^{\prime}} \|}_2 } + + where :math:`\mathbf{X}_i` denotes the set of all nodes that belong to + class :math:`i`, and :math:`C` denotes the total number of classes in + :obj:`y`. + """ + num_classes = int(y.max()) + 1 + + numerator = 0. + for i in range(num_classes): + mask = y == i + dist = torch.cdist(x[mask].unsqueeze(0), x[~mask].unsqueeze(0)) + numerator += (1 / dist.numel()) * float(dist.sum()) + numerator *= 1 / (num_classes - 1)**2 + + denominator = 0. + for i in range(num_classes): + mask = y == i + dist = torch.cdist(x[mask].unsqueeze(0), x[mask].unsqueeze(0)) + denominator += (1 / dist.numel()) * float(dist.sum()) + denominator *= 1 / num_classes + + return numerator / (denominator + eps) + + def __repr__(self): + return '{}({}, groups={})'.format(self.__class__.__name__, + self.in_channels, self.groups) diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py new file mode 100644 index 0000000000000000000000000000000000000000..1ee9a35f5463ae41f573f087a99d4b4242e8ab9a --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/graph_norm.py @@ -0,0 +1,60 @@ +from typing import Optional + +import torch +from torch import Tensor +from torch_scatter import scatter_mean + +from torch_geometric.nn.inits import zeros, ones + + +class GraphNorm(torch.nn.Module): + r"""Applies graph normalization over individual graphs as described in the + `"GraphNorm: A Principled Approach to Accelerating Graph Neural Network + Training" `_ paper + + .. math:: + \mathbf{x}^{\prime}_i = \frac{\mathbf{x} - \alpha \odot + \textrm{E}[\mathbf{x}]} + {\sqrt{\textrm{Var}[\mathbf{x} - \alpha \odot \textrm{E}[\mathbf{x}]] + + \epsilon}} \odot \gamma + \beta + + where :math:`\alpha` denotes parameters that learn how much information + to keep in the mean. + + Args: + in_channels (int): Size of each input sample. + eps (float, optional): A value added to the denominator for numerical + stability. (default: :obj:`1e-5`) + """ + def __init__(self, in_channels: int, eps: float = 1e-5): + super(GraphNorm, self).__init__() + + self.in_channels = in_channels + self.eps = eps + + self.weight = torch.nn.Parameter(torch.Tensor(in_channels)) + self.bias = torch.nn.Parameter(torch.Tensor(in_channels)) + self.mean_scale = torch.nn.Parameter(torch.Tensor(in_channels)) + + self.reset_parameters() + + def reset_parameters(self): + ones(self.weight) + zeros(self.bias) + ones(self.mean_scale) + + def forward(self, x: Tensor, batch: Optional[Tensor] = None) -> Tensor: + """""" + if batch is None: + batch = x.new_zeros(x.size(0), dtype=torch.long) + + batch_size = int(batch.max()) + 1 + + mean = scatter_mean(x, batch, dim=0, dim_size=batch_size)[batch] + out = x - mean * self.mean_scale + var = scatter_mean(out.pow(2), batch, dim=0, dim_size=batch_size) + std = (var + self.eps).sqrt()[batch] + return self.weight * out / std + self.bias + + def __repr__(self): + return f'{self.__class__.__name__}({self.in_channels})' diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..c404d8d688a86a04d2ed9841a71f13b29b39c0bf --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_PyG_future/license.txt @@ -0,0 +1,22 @@ +The code in this folder was obtained from "https://github.com/rusty1s/pytorch_geometric", which has the following license: + + +Copyright (c) 2020 Matthias Fey + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..60b7bd19f9e3d0ad28ec4c5c1a73016019be6645 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__init__.py @@ -0,0 +1 @@ +from .lattice import find_neighbors, _one_to_three, _compute_cube_index, _three_to_one diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..d86e9cd6aafc3adb73ce873a23e06882d1489322 Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..471c206252e45618c89532c650cf05cd9e1df919 Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/__pycache__/lattice.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py new file mode 100644 index 0000000000000000000000000000000000000000..7fe692b9e533bcaa15351b77dadf314f4b945ef3 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/lattice.py @@ -0,0 +1,71 @@ +import itertools +import numpy as np + + +# The following internal methods are used in the get_points_in_sphere method. +def _compute_cube_index(coords: np.ndarray, global_min: float, radius: float + ) -> np.ndarray: + """ + Compute the cube index from coordinates + Args: + coords: (nx3 array) atom coordinates + global_min: (float) lower boundary of coordinates + radius: (float) cutoff radius + + Returns: (nx3 array) int indices + + """ + return np.array(np.floor((coords - global_min) / radius), dtype=int) + +def _three_to_one(label3d: np.ndarray, ny: int, nz: int) -> np.ndarray: + """ + The reverse of _one_to_three + """ + return np.array(label3d[:, 0] * ny * nz + + label3d[:, 1] * nz + label3d[:, 2]).reshape((-1, 1)) + +def _one_to_three(label1d: np.ndarray, ny: int, nz: int) -> np.ndarray: + """ + Convert a 1D index array to 3D index array + + Args: + label1d: (array) 1D index array + ny: (int) number of cells in y direction + nz: (int) number of cells in z direction + + Returns: (nx3) int array of index + + """ + last = np.mod(label1d, nz) + second = np.mod((label1d - last) / nz, ny) + first = (label1d - last - second * nz) / (ny * nz) + return np.concatenate([first, second, last], axis=1) + +def find_neighbors(label: np.ndarray, nx: int, ny: int, nz: int): + """ + Given a cube index, find the neighbor cube indices + + Args: + label: (array) (n,) or (n x 3) indice array + nx: (int) number of cells in y direction + ny: (int) number of cells in y direction + nz: (int) number of cells in z direction + + Returns: neighbor cell indices + + """ + + array = [[-1, 0, 1]] * 3 + neighbor_vectors = np.array(list(itertools.product(*array)), + dtype=int) + if np.shape(label)[1] == 1: + label3d = _one_to_three(label, ny, nz) + else: + label3d = label + all_labels = label3d[:, None, :] - neighbor_vectors[None, :, :] + filtered_labels = [] + # filter out out-of-bound labels i.e., label < 0 + for labels in all_labels: + ind = (labels[:, 0] < nx) * (labels[:, 1] < ny) * (labels[:, 2] < nz) * np.all(labels > -1e-5, axis=1) + filtered_labels.append(labels[ind]) + return filtered_labels \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..ae43d142bcc2b5f43c69db4acef48fdd4690fb41 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_pymatgen/license.txt @@ -0,0 +1,22 @@ +The code in this folder was obtained from "https://github.com/materialsproject/pymatgen", which has the following license: + + +The MIT License (MIT) +Copyright (c) 2011-2012 MIT & The Regents of the University of California, through Lawrence Berkeley National Laboratory + +Permission is hereby granted, free of charge, to any person obtaining a copy of +this software and associated documentation files (the "Software"), to deal in +the Software without restriction, including without limitation the rights to +use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of +the Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS +FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR +COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER +IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN +CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..1f24e5f1ea7da6de5dc80cc6cff2a0cf7a11403a --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__init__.py @@ -0,0 +1 @@ +from .acsf import GaussianBasis diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..ded86b48c0acd11887f5f5fb9369f5984355b575 Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..6329599ed558bdb325c0aa0fd80071ca52304fcf Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/__pycache__/acsf.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py new file mode 100644 index 0000000000000000000000000000000000000000..9194cc403895f15e1dadfd321338ebfe968fce0e --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/acsf.py @@ -0,0 +1,50 @@ +import torch +from torch import nn + + +def gaussian_smearing(distances, offset, widths, centered=False): + if not centered: + # compute width of Gaussian functions (using an overlap of 1 STDDEV) + coeff = -0.5 / torch.pow(widths, 2) + # Use advanced indexing to compute the individual components + diff = distances[..., None] - offset + else: + # if Gaussian functions are centered, use offsets to compute widths + coeff = -0.5 / torch.pow(offset, 2) + # if Gaussian functions are centered, no offset is subtracted + diff = distances[..., None] + # compute smear distance values + gauss = torch.exp(coeff * torch.pow(diff, 2)) + return gauss + + +class GaussianBasis(nn.Module): + def __init__( + self, start=0.0, stop=5.0, n_gaussians=50, centered=False, trainable=False + ): + super(GaussianBasis, self).__init__() + # compute offset and width of Gaussian functions + offset = torch.linspace(start, stop, n_gaussians) + widths = torch.FloatTensor((offset[1] - offset[0]) * torch.ones_like(offset)) + if trainable: + self.width = nn.Parameter(widths) + self.offsets = nn.Parameter(offset) + else: + self.register_buffer("width", widths) + self.register_buffer("offsets", offset) + self.centered = centered + + def forward(self, distances): + """Compute smeared-gaussian distance values. + + Args: + distances (torch.Tensor): interatomic distance values of + (N_b x N_at x N_nbh) shape. + + Returns: + torch.Tensor: layer output of (N_b x N_at x N_nbh x N_g) shape. + + """ + return gaussian_smearing( + distances, self.offsets, self.width, centered=self.centered + ) \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..d0a792528f90d0b88f073bbd663e795f1b548a5c --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_schnetpack/license.txt @@ -0,0 +1,35 @@ +The code in this folder was obtained from "https://github.com/atomistic-machine-learning/schnetpack", which has the following license: + + +COPYRIGHT + +Copyright (c) 2018 Kristof Schütt, Michael Gastegger, Pan Kessel, Kim Nicoli + +All other contributions: +Copyright (c) 2018, the respective contributors. +All rights reserved. + +Each contributor holds copyright over their respective contributions. +The project versioning (Git) records all such contribution source information. + +LICENSE + +The MIT License + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..1dc6e2de9bea1f996abbb2f4bac19d42e6c1b2b8 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py @@ -0,0 +1 @@ +from .representations import SphericalHarmonics \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..85b8b320b50491e14fcbd20f4eb35fdbf5322de0 Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..65eb06a0ba835a1c179fc9fcad5c3e58fc65a790 Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..b1f1e8fbd2324c47b884577aa1e77d2b935bf6e8 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt @@ -0,0 +1,24 @@ +The code in this folder was obtained from "https://github.com/mariogeiger/se3cnn/", which has the following license: + + +MIT License + +Copyright (c) 2019 Mario Geiger + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py new file mode 100644 index 0000000000000000000000000000000000000000..64952e1bda4e3cd9684a7e982b631958d9afaa64 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py @@ -0,0 +1,204 @@ +import torch +import numpy as np + + +def semifactorial(x): + """Compute the semifactorial function x!!. + + x!! = x * (x-2) * (x-4) *... + + Args: + x: positive int + Returns: + float for x!! + """ + y = 1. + for n in range(x, 1, -2): + y *= n + return y + + +def pochhammer(x, k): + """Compute the pochhammer symbol (x)_k. + + (x)_k = x * (x+1) * (x+2) *...* (x+k-1) + + Args: + x: positive int + Returns: + float for (x)_k + """ + xf = float(x) + for n in range(x+1, x+k): + xf *= n + return xf + +def lpmv(l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + m_abs = abs(m) + if m_abs > l: + return torch.zeros_like(x) + + # Compute P_m^m + yold = ((-1)**m_abs * semifactorial(2*m_abs-1)) * torch.pow(1-x*x, m_abs/2) + + # Compute P_{m+1}^m + if m_abs != l: + y = x * (2*m_abs+1) * yold + else: + y = yold + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + for i in range(m_abs+2, l+1): + tmp = y + # Inplace speedup + y = ((2*i-1) / (i-m_abs)) * x * y + y -= ((i+m_abs-1)/(i-m_abs)) * yold + yold = tmp + + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + + return y + +def tesseral_harmonics(l, m, theta=0., phi=0.): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + +class SphericalHarmonics(object): + def __init__(self): + self.leg = {} + + def clear(self): + self.leg = {} + + def negative_lpmv(self, l, m, y): + """Compute negative order coefficients""" + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + return y + + def lpmv(self, l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + # Check memoized versions + m_abs = abs(m) + if (l,m) in self.leg: + return self.leg[(l,m)] + elif m_abs > l: + return None + elif l == 0: + self.leg[(l,m)] = torch.ones_like(x) + return self.leg[(l,m)] + + # Check if on boundary else recurse solution down to boundary + if m_abs == l: + # Compute P_m^m + y = (-1)**m_abs * semifactorial(2*m_abs-1) + y *= torch.pow(1-x*x, m_abs/2) + self.leg[(l,m)] = self.negative_lpmv(l, m, y) + return self.leg[(l,m)] + else: + # Recursively precompute lower degree harmonics + self.lpmv(l-1, m, x) + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + # Inplace speedup + y = ((2*l-1) / (l-m_abs)) * x * self.lpmv(l-1, m_abs, x) + if l - m_abs > 1: + y -= ((l+m_abs-1)/(l-m_abs)) * self.leg[(l-2, m_abs)] + #self.leg[(l, m_abs)] = y + + if m < 0: + y = self.negative_lpmv(l, m, y) + self.leg[(l,m)] = y + + return self.leg[(l,m)] + + def get_element(self, l, m, theta, phi): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = self.lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + + def get(self, l, theta, phi, refresh=True): + """Tesseral harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape [*theta.shape, 2*l+1] + """ + results = [] + if refresh: + self.clear() + for m in range(-l, l+1): + results.append(self.get_element(l, m, theta, phi)) + return torch.stack(results, -1) + diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py new file mode 100644 index 0000000000000000000000000000000000000000..1eeb610c0c40511009172bc7b64b2b5060647a04 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/graph.py @@ -0,0 +1,934 @@ +import collections +import itertools +import os +import json +import warnings +import math + +import torch +import torch_geometric +from torch_geometric.data import Data, Batch +import numpy as np +import h5py + +from .model import get_spherical_from_cartesian, SphericalHarmonics +from .from_pymatgen import find_neighbors, _one_to_three, _compute_cube_index, _three_to_one + + +""" +The function _spherical_harmonics below is come from "https://github.com/e3nn/e3nn", which has the MIT License below + +--------------------------------------------------------------------------- +MIT License + +Euclidean neural networks (e3nn) Copyright (c) 2020, The Regents of the +University of California, through Lawrence Berkeley National Laboratory +(subject to receipt of any required approvals from the U.S. Dept. of Energy), +Ecole Polytechnique Federale de Lausanne (EPFL), Free University of Berlin +and Kostiantyn Lapchevskyi. All rights reserved. + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights to use, +copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the +Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. +""" +def _spherical_harmonics(lmax: int, x: torch.Tensor, y: torch.Tensor, z: torch.Tensor) -> torch.Tensor: + sh_0_0 = torch.ones_like(x) + if lmax == 0: + return torch.stack([ + sh_0_0, + ], dim=-1) + + sh_1_0 = x + sh_1_1 = y + sh_1_2 = z + if lmax == 1: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2 + ], dim=-1) + + sh_2_0 = math.sqrt(3.0) * x * z + sh_2_1 = math.sqrt(3.0) * x * y + y2 = y.pow(2) + x2z2 = x.pow(2) + z.pow(2) + sh_2_2 = y2 - 0.5 * x2z2 + sh_2_3 = math.sqrt(3.0) * y * z + sh_2_4 = math.sqrt(3.0) / 2.0 * (z.pow(2) - x.pow(2)) + + if lmax == 2: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4 + ], dim=-1) + + sh_3_0 = math.sqrt(5.0 / 6.0) * (sh_2_0 * z + sh_2_4 * x) + sh_3_1 = math.sqrt(5.0) * sh_2_0 * y + sh_3_2 = math.sqrt(3.0 / 8.0) * (4.0 * y2 - x2z2) * x + sh_3_3 = 0.5 * y * (2.0 * y2 - 3.0 * x2z2) + sh_3_4 = math.sqrt(3.0 / 8.0) * z * (4.0 * y2 - x2z2) + sh_3_5 = math.sqrt(5.0) * sh_2_4 * y + sh_3_6 = math.sqrt(5.0 / 6.0) * (sh_2_4 * z - sh_2_0 * x) + + if lmax == 3: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6 + ], dim=-1) + + sh_4_0 = 0.935414346693485*sh_3_0*z + 0.935414346693485*sh_3_6*x + sh_4_1 = 0.661437827766148*sh_3_0*y + 0.810092587300982*sh_3_1*z + 0.810092587300983*sh_3_5*x + sh_4_2 = -0.176776695296637*sh_3_0*z + 0.866025403784439*sh_3_1*y + 0.684653196881458*sh_3_2*z + 0.684653196881457*sh_3_4*x + 0.176776695296637*sh_3_6*x + sh_4_3 = -0.306186217847897*sh_3_1*z + 0.968245836551855*sh_3_2*y + 0.790569415042095*sh_3_3*x + 0.306186217847897*sh_3_5*x + sh_4_4 = -0.612372435695795*sh_3_2*x + sh_3_3*y - 0.612372435695795*sh_3_4*z + sh_4_5 = -0.306186217847897*sh_3_1*x + 0.790569415042096*sh_3_3*z + 0.968245836551854*sh_3_4*y - 0.306186217847897*sh_3_5*z + sh_4_6 = -0.176776695296637*sh_3_0*x - 0.684653196881457*sh_3_2*x + 0.684653196881457*sh_3_4*z + 0.866025403784439*sh_3_5*y - 0.176776695296637*sh_3_6*z + sh_4_7 = -0.810092587300982*sh_3_1*x + 0.810092587300982*sh_3_5*z + 0.661437827766148*sh_3_6*y + sh_4_8 = -0.935414346693485*sh_3_0*x + 0.935414346693486*sh_3_6*z + if lmax == 4: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8 + ], dim=-1) + + sh_5_0 = 0.948683298050513*sh_4_0*z + 0.948683298050513*sh_4_8*x + sh_5_1 = 0.6*sh_4_0*y + 0.848528137423857*sh_4_1*z + 0.848528137423858*sh_4_7*x + sh_5_2 = -0.14142135623731*sh_4_0*z + 0.8*sh_4_1*y + 0.748331477354788*sh_4_2*z + 0.748331477354788*sh_4_6*x + 0.14142135623731*sh_4_8*x + sh_5_3 = -0.244948974278318*sh_4_1*z + 0.916515138991168*sh_4_2*y + 0.648074069840786*sh_4_3*z + 0.648074069840787*sh_4_5*x + 0.244948974278318*sh_4_7*x + sh_5_4 = -0.346410161513776*sh_4_2*z + 0.979795897113272*sh_4_3*y + 0.774596669241484*sh_4_4*x + 0.346410161513776*sh_4_6*x + sh_5_5 = -0.632455532033676*sh_4_3*x + sh_4_4*y - 0.632455532033676*sh_4_5*z + sh_5_6 = -0.346410161513776*sh_4_2*x + 0.774596669241483*sh_4_4*z + 0.979795897113273*sh_4_5*y - 0.346410161513776*sh_4_6*z + sh_5_7 = -0.244948974278318*sh_4_1*x - 0.648074069840787*sh_4_3*x + 0.648074069840786*sh_4_5*z + 0.916515138991169*sh_4_6*y - 0.244948974278318*sh_4_7*z + sh_5_8 = -0.141421356237309*sh_4_0*x - 0.748331477354788*sh_4_2*x + 0.748331477354788*sh_4_6*z + 0.8*sh_4_7*y - 0.141421356237309*sh_4_8*z + sh_5_9 = -0.848528137423857*sh_4_1*x + 0.848528137423857*sh_4_7*z + 0.6*sh_4_8*y + sh_5_10 = -0.948683298050513*sh_4_0*x + 0.948683298050513*sh_4_8*z + if lmax == 5: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10 + ], dim=-1) + + sh_6_0 = 0.957427107756337*sh_5_0*z + 0.957427107756338*sh_5_10*x + sh_6_1 = 0.552770798392565*sh_5_0*y + 0.874007373475125*sh_5_1*z + 0.874007373475125*sh_5_9*x + sh_6_2 = -0.117851130197757*sh_5_0*z + 0.745355992499929*sh_5_1*y + 0.117851130197758*sh_5_10*x + 0.790569415042094*sh_5_2*z + 0.790569415042093*sh_5_8*x + sh_6_3 = -0.204124145231931*sh_5_1*z + 0.866025403784437*sh_5_2*y + 0.707106781186546*sh_5_3*z + 0.707106781186547*sh_5_7*x + 0.204124145231931*sh_5_9*x + sh_6_4 = -0.288675134594813*sh_5_2*z + 0.942809041582062*sh_5_3*y + 0.623609564462323*sh_5_4*z + 0.623609564462322*sh_5_6*x + 0.288675134594812*sh_5_8*x + sh_6_5 = -0.372677996249965*sh_5_3*z + 0.986013297183268*sh_5_4*y + 0.763762615825972*sh_5_5*x + 0.372677996249964*sh_5_7*x + sh_6_6 = -0.645497224367901*sh_5_4*x + sh_5_5*y - 0.645497224367902*sh_5_6*z + sh_6_7 = -0.372677996249964*sh_5_3*x + 0.763762615825972*sh_5_5*z + 0.986013297183269*sh_5_6*y - 0.372677996249965*sh_5_7*z + sh_6_8 = -0.288675134594813*sh_5_2*x - 0.623609564462323*sh_5_4*x + 0.623609564462323*sh_5_6*z + 0.942809041582062*sh_5_7*y - 0.288675134594812*sh_5_8*z + sh_6_9 = -0.20412414523193*sh_5_1*x - 0.707106781186546*sh_5_3*x + 0.707106781186547*sh_5_7*z + 0.866025403784438*sh_5_8*y - 0.204124145231931*sh_5_9*z + sh_6_10 = -0.117851130197757*sh_5_0*x - 0.117851130197757*sh_5_10*z - 0.790569415042094*sh_5_2*x + 0.790569415042093*sh_5_8*z + 0.745355992499929*sh_5_9*y + sh_6_11 = -0.874007373475124*sh_5_1*x + 0.552770798392566*sh_5_10*y + 0.874007373475125*sh_5_9*z + sh_6_12 = -0.957427107756337*sh_5_0*x + 0.957427107756336*sh_5_10*z + if lmax == 6: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12 + ], dim=-1) + + sh_7_0 = 0.963624111659433*sh_6_0*z + 0.963624111659432*sh_6_12*x + sh_7_1 = 0.515078753637713*sh_6_0*y + 0.892142571199771*sh_6_1*z + 0.892142571199771*sh_6_11*x + sh_7_2 = -0.101015254455221*sh_6_0*z + 0.699854212223765*sh_6_1*y + 0.82065180664829*sh_6_10*x + 0.101015254455222*sh_6_12*x + 0.82065180664829*sh_6_2*z + sh_7_3 = -0.174963553055942*sh_6_1*z + 0.174963553055941*sh_6_11*x + 0.82065180664829*sh_6_2*y + 0.749149177264394*sh_6_3*z + 0.749149177264394*sh_6_9*x + sh_7_4 = 0.247435829652697*sh_6_10*x - 0.247435829652697*sh_6_2*z + 0.903507902905251*sh_6_3*y + 0.677630927178938*sh_6_4*z + 0.677630927178938*sh_6_8*x + sh_7_5 = -0.31943828249997*sh_6_3*z + 0.95831484749991*sh_6_4*y + 0.606091526731326*sh_6_5*z + 0.606091526731326*sh_6_7*x + 0.31943828249997*sh_6_9*x + sh_7_6 = -0.391230398217976*sh_6_4*z + 0.989743318610787*sh_6_5*y + 0.755928946018454*sh_6_6*x + 0.391230398217975*sh_6_8*x + sh_7_7 = -0.654653670707977*sh_6_5*x + sh_6_6*y - 0.654653670707978*sh_6_7*z + sh_7_8 = -0.391230398217976*sh_6_4*x + 0.755928946018455*sh_6_6*z + 0.989743318610787*sh_6_7*y - 0.391230398217975*sh_6_8*z + sh_7_9 = -0.31943828249997*sh_6_3*x - 0.606091526731327*sh_6_5*x + 0.606091526731326*sh_6_7*z + 0.95831484749991*sh_6_8*y - 0.31943828249997*sh_6_9*z + sh_7_10 = -0.247435829652697*sh_6_10*z - 0.247435829652697*sh_6_2*x - 0.677630927178938*sh_6_4*x + 0.677630927178938*sh_6_8*z + 0.903507902905251*sh_6_9*y + sh_7_11 = -0.174963553055942*sh_6_1*x + 0.820651806648289*sh_6_10*y - 0.174963553055941*sh_6_11*z - 0.749149177264394*sh_6_3*x + 0.749149177264394*sh_6_9*z + sh_7_12 = -0.101015254455221*sh_6_0*x + 0.82065180664829*sh_6_10*z + 0.699854212223766*sh_6_11*y - 0.101015254455221*sh_6_12*z - 0.82065180664829*sh_6_2*x + sh_7_13 = -0.892142571199772*sh_6_1*x + 0.892142571199772*sh_6_11*z + 0.515078753637713*sh_6_12*y + sh_7_14 = -0.963624111659431*sh_6_0*x + 0.963624111659433*sh_6_12*z + if lmax == 7: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14 + ], dim=-1) + + sh_8_0 = 0.968245836551854*sh_7_0*z + 0.968245836551853*sh_7_14*x + sh_8_1 = 0.484122918275928*sh_7_0*y + 0.90571104663684*sh_7_1*z + 0.90571104663684*sh_7_13*x + sh_8_2 = -0.0883883476483189*sh_7_0*z + 0.661437827766148*sh_7_1*y + 0.843171097702002*sh_7_12*x + 0.088388347648318*sh_7_14*x + 0.843171097702003*sh_7_2*z + sh_8_3 = -0.153093108923948*sh_7_1*z + 0.7806247497998*sh_7_11*x + 0.153093108923949*sh_7_13*x + 0.7806247497998*sh_7_2*y + 0.780624749799799*sh_7_3*z + sh_8_4 = 0.718070330817253*sh_7_10*x + 0.21650635094611*sh_7_12*x - 0.21650635094611*sh_7_2*z + 0.866025403784439*sh_7_3*y + 0.718070330817254*sh_7_4*z + sh_8_5 = 0.279508497187474*sh_7_11*x - 0.279508497187474*sh_7_3*z + 0.927024810886958*sh_7_4*y + 0.655505530106345*sh_7_5*z + 0.655505530106344*sh_7_9*x + sh_8_6 = 0.342326598440729*sh_7_10*x - 0.342326598440729*sh_7_4*z + 0.968245836551854*sh_7_5*y + 0.592927061281572*sh_7_6*z + 0.592927061281571*sh_7_8*x + sh_8_7 = -0.405046293650492*sh_7_5*z + 0.992156741649221*sh_7_6*y + 0.75*sh_7_7*x + 0.405046293650492*sh_7_9*x + sh_8_8 = -0.661437827766148*sh_7_6*x + sh_7_7*y - 0.661437827766148*sh_7_8*z + sh_8_9 = -0.405046293650492*sh_7_5*x + 0.75*sh_7_7*z + 0.992156741649221*sh_7_8*y - 0.405046293650491*sh_7_9*z + sh_8_10 = -0.342326598440728*sh_7_10*z - 0.342326598440729*sh_7_4*x - 0.592927061281571*sh_7_6*x + 0.592927061281571*sh_7_8*z + 0.968245836551855*sh_7_9*y + sh_8_11 = 0.927024810886958*sh_7_10*y - 0.279508497187474*sh_7_11*z - 0.279508497187474*sh_7_3*x - 0.655505530106345*sh_7_5*x + 0.655505530106345*sh_7_9*z + sh_8_12 = 0.718070330817253*sh_7_10*z + 0.866025403784439*sh_7_11*y - 0.216506350946109*sh_7_12*z - 0.216506350946109*sh_7_2*x - 0.718070330817254*sh_7_4*x + sh_8_13 = -0.153093108923948*sh_7_1*x + 0.7806247497998*sh_7_11*z + 0.7806247497998*sh_7_12*y - 0.153093108923948*sh_7_13*z - 0.780624749799799*sh_7_3*x + sh_8_14 = -0.0883883476483179*sh_7_0*x + 0.843171097702002*sh_7_12*z + 0.661437827766147*sh_7_13*y - 0.088388347648319*sh_7_14*z - 0.843171097702002*sh_7_2*x + sh_8_15 = -0.90571104663684*sh_7_1*x + 0.90571104663684*sh_7_13*z + 0.484122918275927*sh_7_14*y + sh_8_16 = -0.968245836551853*sh_7_0*x + 0.968245836551855*sh_7_14*z + if lmax == 8: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16 + ], dim=-1) + + sh_9_0 = 0.97182531580755*sh_8_0*z + 0.971825315807551*sh_8_16*x + sh_9_1 = 0.458122847290851*sh_8_0*y + 0.916245694581702*sh_8_1*z + 0.916245694581702*sh_8_15*x + sh_9_2 = -0.078567420131839*sh_8_0*z + 0.62853936105471*sh_8_1*y + 0.86066296582387*sh_8_14*x + 0.0785674201318385*sh_8_16*x + 0.860662965823871*sh_8_2*z + sh_9_3 = -0.136082763487955*sh_8_1*z + 0.805076485899413*sh_8_13*x + 0.136082763487954*sh_8_15*x + 0.74535599249993*sh_8_2*y + 0.805076485899413*sh_8_3*z + sh_9_4 = 0.749485420179558*sh_8_12*x + 0.192450089729875*sh_8_14*x - 0.192450089729876*sh_8_2*z + 0.831479419283099*sh_8_3*y + 0.749485420179558*sh_8_4*z + sh_9_5 = 0.693888666488711*sh_8_11*x + 0.248451997499977*sh_8_13*x - 0.248451997499976*sh_8_3*z + 0.895806416477617*sh_8_4*y + 0.69388866648871*sh_8_5*z + sh_9_6 = 0.638284738504225*sh_8_10*x + 0.304290309725092*sh_8_12*x - 0.304290309725092*sh_8_4*z + 0.942809041582063*sh_8_5*y + 0.638284738504225*sh_8_6*z + sh_9_7 = 0.360041149911548*sh_8_11*x - 0.360041149911548*sh_8_5*z + 0.974996043043569*sh_8_6*y + 0.582671582316751*sh_8_7*z + 0.582671582316751*sh_8_9*x + sh_9_8 = 0.415739709641549*sh_8_10*x - 0.415739709641549*sh_8_6*z + 0.993807989999906*sh_8_7*y + 0.74535599249993*sh_8_8*x + sh_9_9 = -0.66666666666666666667*sh_8_7*x + sh_8_8*y - 0.66666666666666666667*sh_8_9*z + sh_9_10 = -0.415739709641549*sh_8_10*z - 0.415739709641549*sh_8_6*x + 0.74535599249993*sh_8_8*z + 0.993807989999906*sh_8_9*y + sh_9_11 = 0.974996043043568*sh_8_10*y - 0.360041149911547*sh_8_11*z - 0.360041149911548*sh_8_5*x - 0.582671582316751*sh_8_7*x + 0.582671582316751*sh_8_9*z + sh_9_12 = 0.638284738504225*sh_8_10*z + 0.942809041582063*sh_8_11*y - 0.304290309725092*sh_8_12*z - 0.304290309725092*sh_8_4*x - 0.638284738504225*sh_8_6*x + sh_9_13 = 0.693888666488711*sh_8_11*z + 0.895806416477617*sh_8_12*y - 0.248451997499977*sh_8_13*z - 0.248451997499977*sh_8_3*x - 0.693888666488711*sh_8_5*x + sh_9_14 = 0.749485420179558*sh_8_12*z + 0.831479419283098*sh_8_13*y - 0.192450089729875*sh_8_14*z - 0.192450089729875*sh_8_2*x - 0.749485420179558*sh_8_4*x + sh_9_15 = -0.136082763487954*sh_8_1*x + 0.805076485899413*sh_8_13*z + 0.745355992499929*sh_8_14*y - 0.136082763487955*sh_8_15*z - 0.805076485899413*sh_8_3*x + sh_9_16 = -0.0785674201318389*sh_8_0*x + 0.86066296582387*sh_8_14*z + 0.628539361054709*sh_8_15*y - 0.0785674201318387*sh_8_16*z - 0.860662965823871*sh_8_2*x + sh_9_17 = -0.9162456945817*sh_8_1*x + 0.916245694581702*sh_8_15*z + 0.458122847290851*sh_8_16*y + sh_9_18 = -0.97182531580755*sh_8_0*x + 0.97182531580755*sh_8_16*z + if lmax == 9: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18 + ], dim=-1) + + sh_10_0 = 0.974679434480897*sh_9_0*z + 0.974679434480897*sh_9_18*x + sh_10_1 = 0.435889894354067*sh_9_0*y + 0.924662100445347*sh_9_1*z + 0.924662100445347*sh_9_17*x + sh_10_2 = -0.0707106781186546*sh_9_0*z + 0.6*sh_9_1*y + 0.874642784226796*sh_9_16*x + 0.070710678118655*sh_9_18*x + 0.874642784226795*sh_9_2*z + sh_10_3 = -0.122474487139159*sh_9_1*z + 0.824621125123533*sh_9_15*x + 0.122474487139159*sh_9_17*x + 0.714142842854285*sh_9_2*y + 0.824621125123533*sh_9_3*z + sh_10_4 = 0.774596669241484*sh_9_14*x + 0.173205080756887*sh_9_16*x - 0.173205080756888*sh_9_2*z + 0.8*sh_9_3*y + 0.774596669241483*sh_9_4*z + sh_10_5 = 0.724568837309472*sh_9_13*x + 0.223606797749979*sh_9_15*x - 0.223606797749979*sh_9_3*z + 0.866025403784438*sh_9_4*y + 0.724568837309472*sh_9_5*z + sh_10_6 = 0.674536878161602*sh_9_12*x + 0.273861278752583*sh_9_14*x - 0.273861278752583*sh_9_4*z + 0.916515138991168*sh_9_5*y + 0.674536878161602*sh_9_6*z + sh_10_7 = 0.62449979983984*sh_9_11*x + 0.324037034920393*sh_9_13*x - 0.324037034920393*sh_9_5*z + 0.953939201416946*sh_9_6*y + 0.62449979983984*sh_9_7*z + sh_10_8 = 0.574456264653803*sh_9_10*x + 0.374165738677394*sh_9_12*x - 0.374165738677394*sh_9_6*z + 0.979795897113272*sh_9_7*y + 0.574456264653803*sh_9_8*z + sh_10_9 = 0.424264068711928*sh_9_11*x - 0.424264068711929*sh_9_7*z + 0.99498743710662*sh_9_8*y + 0.741619848709567*sh_9_9*x + sh_10_10 = -0.670820393249937*sh_9_10*z - 0.670820393249937*sh_9_8*x + sh_9_9*y + sh_10_11 = 0.99498743710662*sh_9_10*y - 0.424264068711929*sh_9_11*z - 0.424264068711929*sh_9_7*x + 0.741619848709567*sh_9_9*z + sh_10_12 = 0.574456264653803*sh_9_10*z + 0.979795897113272*sh_9_11*y - 0.374165738677395*sh_9_12*z - 0.374165738677394*sh_9_6*x - 0.574456264653803*sh_9_8*x + sh_10_13 = 0.62449979983984*sh_9_11*z + 0.953939201416946*sh_9_12*y - 0.324037034920393*sh_9_13*z - 0.324037034920393*sh_9_5*x - 0.62449979983984*sh_9_7*x + sh_10_14 = 0.674536878161602*sh_9_12*z + 0.916515138991168*sh_9_13*y - 0.273861278752583*sh_9_14*z - 0.273861278752583*sh_9_4*x - 0.674536878161603*sh_9_6*x + sh_10_15 = 0.724568837309472*sh_9_13*z + 0.866025403784439*sh_9_14*y - 0.223606797749979*sh_9_15*z - 0.223606797749979*sh_9_3*x - 0.724568837309472*sh_9_5*x + sh_10_16 = 0.774596669241484*sh_9_14*z + 0.8*sh_9_15*y - 0.173205080756888*sh_9_16*z - 0.173205080756887*sh_9_2*x - 0.774596669241484*sh_9_4*x + sh_10_17 = -0.12247448713916*sh_9_1*x + 0.824621125123532*sh_9_15*z + 0.714142842854285*sh_9_16*y - 0.122474487139158*sh_9_17*z - 0.824621125123533*sh_9_3*x + sh_10_18 = -0.0707106781186548*sh_9_0*x + 0.874642784226796*sh_9_16*z + 0.6*sh_9_17*y - 0.0707106781186546*sh_9_18*z - 0.874642784226796*sh_9_2*x + sh_10_19 = -0.924662100445348*sh_9_1*x + 0.924662100445347*sh_9_17*z + 0.435889894354068*sh_9_18*y + sh_10_20 = -0.974679434480898*sh_9_0*x + 0.974679434480896*sh_9_18*z + if lmax == 10: + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18, + sh_10_0, sh_10_1, sh_10_2, sh_10_3, sh_10_4, sh_10_5, sh_10_6, sh_10_7, sh_10_8, sh_10_9, sh_10_10, sh_10_11, sh_10_12, sh_10_13, sh_10_14, sh_10_15, sh_10_16, sh_10_17, sh_10_18, sh_10_19, sh_10_20 + ], dim=-1) + + sh_11_0 = 0.977008420918394*sh_10_0*z + 0.977008420918394*sh_10_20*x + sh_11_1 = 0.416597790450531*sh_10_0*y + 0.9315409787236*sh_10_1*z + 0.931540978723599*sh_10_19*x + sh_11_2 = -0.0642824346533223*sh_10_0*z + 0.574959574576069*sh_10_1*y + 0.88607221316445*sh_10_18*x + 0.886072213164452*sh_10_2*z + 0.0642824346533226*sh_10_20*x + sh_11_3 = -0.111340442853781*sh_10_1*z + 0.84060190949577*sh_10_17*x + 0.111340442853781*sh_10_19*x + 0.686348585024614*sh_10_2*y + 0.840601909495769*sh_10_3*z + sh_11_4 = 0.795129803842541*sh_10_16*x + 0.157459164324444*sh_10_18*x - 0.157459164324443*sh_10_2*z + 0.771389215839871*sh_10_3*y + 0.795129803842541*sh_10_4*z + sh_11_5 = 0.74965556829412*sh_10_15*x + 0.203278907045435*sh_10_17*x - 0.203278907045436*sh_10_3*z + 0.838140405208444*sh_10_4*y + 0.74965556829412*sh_10_5*z + sh_11_6 = 0.70417879021953*sh_10_14*x + 0.248964798865985*sh_10_16*x - 0.248964798865985*sh_10_4*z + 0.890723542830247*sh_10_5*y + 0.704178790219531*sh_10_6*z + sh_11_7 = 0.658698943008611*sh_10_13*x + 0.294579122654903*sh_10_15*x - 0.294579122654903*sh_10_5*z + 0.9315409787236*sh_10_6*y + 0.658698943008611*sh_10_7*z + sh_11_8 = 0.613215343783275*sh_10_12*x + 0.340150671524904*sh_10_14*x - 0.340150671524904*sh_10_6*z + 0.962091385841669*sh_10_7*y + 0.613215343783274*sh_10_8*z + sh_11_9 = 0.567727090763491*sh_10_11*x + 0.385694607919935*sh_10_13*x - 0.385694607919935*sh_10_7*z + 0.983332166035633*sh_10_8*y + 0.56772709076349*sh_10_9*z + sh_11_10 = 0.738548945875997*sh_10_10*x + 0.431219680932052*sh_10_12*x - 0.431219680932052*sh_10_8*z + 0.995859195463938*sh_10_9*y + sh_11_11 = sh_10_10*y - 0.674199862463242*sh_10_11*z - 0.674199862463243*sh_10_9*x + sh_11_12 = 0.738548945875996*sh_10_10*z + 0.995859195463939*sh_10_11*y - 0.431219680932052*sh_10_12*z - 0.431219680932053*sh_10_8*x + sh_11_13 = 0.567727090763491*sh_10_11*z + 0.983332166035634*sh_10_12*y - 0.385694607919935*sh_10_13*z - 0.385694607919935*sh_10_7*x - 0.567727090763491*sh_10_9*x + sh_11_14 = 0.613215343783275*sh_10_12*z + 0.96209138584167*sh_10_13*y - 0.340150671524904*sh_10_14*z - 0.340150671524904*sh_10_6*x - 0.613215343783274*sh_10_8*x + sh_11_15 = 0.658698943008611*sh_10_13*z + 0.9315409787236*sh_10_14*y - 0.294579122654903*sh_10_15*z - 0.294579122654903*sh_10_5*x - 0.65869894300861*sh_10_7*x + sh_11_16 = 0.70417879021953*sh_10_14*z + 0.890723542830246*sh_10_15*y - 0.248964798865985*sh_10_16*z - 0.248964798865985*sh_10_4*x - 0.70417879021953*sh_10_6*x + sh_11_17 = 0.749655568294121*sh_10_15*z + 0.838140405208444*sh_10_16*y - 0.203278907045436*sh_10_17*z - 0.203278907045435*sh_10_3*x - 0.749655568294119*sh_10_5*x + sh_11_18 = 0.79512980384254*sh_10_16*z + 0.77138921583987*sh_10_17*y - 0.157459164324443*sh_10_18*z - 0.157459164324444*sh_10_2*x - 0.795129803842541*sh_10_4*x + sh_11_19 = -0.111340442853782*sh_10_1*x + 0.84060190949577*sh_10_17*z + 0.686348585024614*sh_10_18*y - 0.111340442853781*sh_10_19*z - 0.840601909495769*sh_10_3*x + sh_11_20 = -0.0642824346533226*sh_10_0*x + 0.886072213164451*sh_10_18*z + 0.57495957457607*sh_10_19*y - 0.886072213164451*sh_10_2*x - 0.0642824346533228*sh_10_20*z + sh_11_21 = -0.9315409787236*sh_10_1*x + 0.931540978723599*sh_10_19*z + 0.416597790450531*sh_10_20*y + sh_11_22 = -0.977008420918393*sh_10_0*x + 0.977008420918393*sh_10_20*z + return torch.stack([ + sh_0_0, + sh_1_0, sh_1_1, sh_1_2, + sh_2_0, sh_2_1, sh_2_2, sh_2_3, sh_2_4, + sh_3_0, sh_3_1, sh_3_2, sh_3_3, sh_3_4, sh_3_5, sh_3_6, + sh_4_0, sh_4_1, sh_4_2, sh_4_3, sh_4_4, sh_4_5, sh_4_6, sh_4_7, sh_4_8, + sh_5_0, sh_5_1, sh_5_2, sh_5_3, sh_5_4, sh_5_5, sh_5_6, sh_5_7, sh_5_8, sh_5_9, sh_5_10, + sh_6_0, sh_6_1, sh_6_2, sh_6_3, sh_6_4, sh_6_5, sh_6_6, sh_6_7, sh_6_8, sh_6_9, sh_6_10, sh_6_11, sh_6_12, + sh_7_0, sh_7_1, sh_7_2, sh_7_3, sh_7_4, sh_7_5, sh_7_6, sh_7_7, sh_7_8, sh_7_9, sh_7_10, sh_7_11, sh_7_12, sh_7_13, sh_7_14, + sh_8_0, sh_8_1, sh_8_2, sh_8_3, sh_8_4, sh_8_5, sh_8_6, sh_8_7, sh_8_8, sh_8_9, sh_8_10, sh_8_11, sh_8_12, sh_8_13, sh_8_14, sh_8_15, sh_8_16, + sh_9_0, sh_9_1, sh_9_2, sh_9_3, sh_9_4, sh_9_5, sh_9_6, sh_9_7, sh_9_8, sh_9_9, sh_9_10, sh_9_11, sh_9_12, sh_9_13, sh_9_14, sh_9_15, sh_9_16, sh_9_17, sh_9_18, + sh_10_0, sh_10_1, sh_10_2, sh_10_3, sh_10_4, sh_10_5, sh_10_6, sh_10_7, sh_10_8, sh_10_9, sh_10_10, sh_10_11, sh_10_12, sh_10_13, sh_10_14, sh_10_15, sh_10_16, sh_10_17, sh_10_18, sh_10_19, sh_10_20, + sh_11_0, sh_11_1, sh_11_2, sh_11_3, sh_11_4, sh_11_5, sh_11_6, sh_11_7, sh_11_8, sh_11_9, sh_11_10, sh_11_11, sh_11_12, sh_11_13, sh_11_14, sh_11_15, sh_11_16, sh_11_17, sh_11_18, sh_11_19, sh_11_20, sh_11_21, sh_11_22 + ], dim=-1) + + +def collate_fn(graph_list): + return Collater(if_lcmp=True)(graph_list) + + +class Collater: + def __init__(self, if_lcmp): + self.if_lcmp = if_lcmp + self.flag_pyg2 = (torch_geometric.__version__[0] == '2') + + def __call__(self, graph_list): + if self.if_lcmp: + flag_dict = hasattr(graph_list[0], 'subgraph_dict') + if self.flag_pyg2: + assert flag_dict, 'Please generate the graph file with the current version of PyG' + batch = Batch.from_data_list(graph_list) + + subgraph_atom_idx_batch = [] + subgraph_edge_idx_batch = [] + subgraph_edge_ang_batch = [] + subgraph_index_batch = [] + if flag_dict: + for index_batch in range(len(graph_list)): + (subgraph_atom_idx, subgraph_edge_idx, subgraph_edge_ang, + subgraph_index) = graph_list[index_batch].subgraph_dict.values() + if self.flag_pyg2: + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch._slice_dict['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch._slice_dict['edge_attr'][index_batch]) + subgraph_index_batch.append(subgraph_index + batch._slice_dict['edge_attr'][index_batch] * 2) + else: + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch.__slices__['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch.__slices__['edge_attr'][index_batch]) + subgraph_index_batch.append(subgraph_index + batch.__slices__['edge_attr'][index_batch] * 2) + subgraph_edge_ang_batch.append(subgraph_edge_ang) + else: + for index_batch, (subgraph_atom_idx, subgraph_edge_idx, + subgraph_edge_ang, subgraph_index) in enumerate(batch.subgraph): + subgraph_atom_idx_batch.append(subgraph_atom_idx + batch.__slices__['x'][index_batch]) + subgraph_edge_idx_batch.append(subgraph_edge_idx + batch.__slices__['edge_attr'][index_batch]) + subgraph_edge_ang_batch.append(subgraph_edge_ang) + subgraph_index_batch.append(subgraph_index + batch.__slices__['edge_attr'][index_batch] * 2) + + subgraph_atom_idx_batch = torch.cat(subgraph_atom_idx_batch, dim=0) + subgraph_edge_idx_batch = torch.cat(subgraph_edge_idx_batch, dim=0) + subgraph_edge_ang_batch = torch.cat(subgraph_edge_ang_batch, dim=0) + subgraph_index_batch = torch.cat(subgraph_index_batch, dim=0) + + subgraph = (subgraph_atom_idx_batch, subgraph_edge_idx_batch, subgraph_edge_ang_batch, subgraph_index_batch) + + return batch, subgraph + else: + return Batch.from_data_list(graph_list) + + +def load_orbital_types(path, return_orbital_types=False): + orbital_types = [] + with open(path) as f: + line = f.readline() + while line: + orbital_types.append(list(map(int, line.split()))) + line = f.readline() + atom_num_orbital = [sum(map(lambda x: 2 * x + 1,atom_orbital_types)) for atom_orbital_types in orbital_types] + if return_orbital_types: + return atom_num_orbital, orbital_types + else: + return atom_num_orbital + + +""" +The function get_graph below is extended from "https://github.com/materialsproject/pymatgen", which has the MIT License below + +--------------------------------------------------------------------------- +The MIT License (MIT) +Copyright (c) 2011-2012 MIT & The Regents of the University of California, through Lawrence Berkeley National Laboratory + +Permission is hereby granted, free of charge, to any person obtaining a copy of +this software and associated documentation files (the "Software"), to deal in +the Software without restriction, including without limitation the rights to +use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of +the Software, and to permit persons to whom the Software is furnished to do so, +subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS +FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR +COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER +IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN +CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. +""" +def get_graph(cart_coords, frac_coords, numbers, stru_id, r, max_num_nbr, numerical_tol, lattice, + default_dtype_torch, tb_folder, interface, num_l, create_from_DFT, if_lcmp_graph, + separate_onsite, target='hamiltonian', huge_structure=False, only_get_R_list=False, if_new_sp=False, + if_require_grad=False, fid_rc=None, **kwargs): + assert target in ['hamiltonian', 'phiVdphi', 'density_matrix', 'O_ij', 'E_ij', 'E_i'] + if target == 'density_matrix' or target == 'O_ij': + assert interface == 'h5' or interface == 'h5_rc_only' + if target == 'E_ij': + assert interface == 'h5' + assert create_from_DFT is True + assert separate_onsite is True + if target == 'E_i': + assert interface == 'h5' + assert if_lcmp_graph is False + assert separate_onsite is True + if create_from_DFT: + assert tb_folder is not None + assert max_num_nbr == 0 + if interface == 'h5_rc_only' and target == 'E_ij': + raise NotImplementedError + elif interface == 'h5' or (interface == 'h5_rc_only' and target != 'E_ij'): + key_atom_list = [[] for _ in range(len(numbers))] + edge_idx, edge_fea, edge_idx_first = [], [], [] + if if_lcmp_graph: + atom_idx_connect, edge_idx_connect = [], [] + edge_idx_connect_cursor = 0 + if target == 'E_ij': + fid = h5py.File(os.path.join(tb_folder, 'E_delta_ee_ij.h5'), 'r') + else: + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k in fid.keys(): + key = json.loads(k) + key_tensor = torch.tensor([key[0], key[1], key[2], key[3] - 1, key[4] - 1]) # (R, i, j) i and j is 0-based index + if separate_onsite: + if key[0] == 0 and key[1] == 0 and key[2] == 0 and key[3] == key[4]: + continue + key_atom_list[key[3] - 1].append(key_tensor) + if target != 'E_ij' and not if_require_grad: + fid.close() + + for index_first, (cart_coord, keys_tensor) in enumerate(zip(cart_coords, key_atom_list)): + keys_tensor = torch.stack(keys_tensor) + cart_coords_j = cart_coords[keys_tensor[:, 4]] + keys_tensor[:, :3].type(default_dtype_torch).to(cart_coords.device) @ lattice.to(cart_coords.device) + dist = torch.norm(cart_coords_j - cart_coord[None, :], dim=1) + len_nn = keys_tensor.shape[0] + edge_idx_first.extend([index_first] * len_nn) + edge_idx.extend(keys_tensor[:, 4].tolist()) + + edge_fea_single = torch.cat([dist.view(-1, 1), cart_coord.view(1, 3).expand(len_nn, 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, cart_coords_j, cart_coords[keys_tensor[:, 4]]], dim=-1) + edge_fea.append(edge_fea_single) + + if if_lcmp_graph: + atom_idx_connect.append(keys_tensor[:, 4]) + edge_idx_connect.append(range(edge_idx_connect_cursor, edge_idx_connect_cursor + len_nn)) + edge_idx_connect_cursor += len_nn + + edge_fea = torch.cat(edge_fea).type(default_dtype_torch) + edge_idx = torch.stack([torch.LongTensor(edge_idx_first), torch.LongTensor(edge_idx)]) + else: + raise NotImplemented + else: + cart_coords_np = cart_coords.detach().numpy() + frac_coords_np = frac_coords.detach().numpy() + lattice_np = lattice.detach().numpy() + num_atom = cart_coords.shape[0] + + center_coords_min = np.min(cart_coords_np, axis=0) + center_coords_max = np.max(cart_coords_np, axis=0) + global_min = center_coords_min - r - numerical_tol + global_max = center_coords_max + r + numerical_tol + global_min_torch = torch.tensor(global_min) + global_max_torch = torch.tensor(global_max) + + reciprocal_lattice = np.linalg.inv(lattice_np).T * 2 * np.pi + recp_len = np.sqrt(np.sum(reciprocal_lattice ** 2, axis=1)) + maxr = np.ceil((r + 0.15) * recp_len / (2 * np.pi)) + nmin = np.floor(np.min(frac_coords_np, axis=0)) - maxr + nmax = np.ceil(np.max(frac_coords_np, axis=0)) + maxr + all_ranges = [np.arange(x, y, dtype='int64') for x, y in zip(nmin, nmax)] + images = torch.tensor(list(itertools.product(*all_ranges))).type_as(lattice) + + if only_get_R_list: + return images + + coords = (images @ lattice)[:, None, :] + cart_coords[None, :, :] + indices = torch.arange(num_atom).unsqueeze(0).expand(images.shape[0], num_atom) + valid_index_bool = coords.gt(global_min_torch) * coords.lt(global_max_torch) + valid_index_bool = valid_index_bool.all(dim=-1) + valid_coords = coords[valid_index_bool] + valid_indices = indices[valid_index_bool] + + + valid_coords_np = valid_coords.detach().numpy() + all_cube_index = _compute_cube_index(valid_coords_np, global_min, r) + nx, ny, nz = _compute_cube_index(global_max, global_min, r) + 1 + all_cube_index = _three_to_one(all_cube_index, ny, nz) + site_cube_index = _three_to_one(_compute_cube_index(cart_coords_np, global_min, r), ny, nz) + cube_to_coords_index = collections.defaultdict(list) # type: Dict[int, List] + + for index, cart_coord in enumerate(all_cube_index.ravel()): + cube_to_coords_index[cart_coord].append(index) + + site_neighbors = find_neighbors(site_cube_index, nx, ny, nz) + + edge_idx, edge_fea, edge_idx_first = [], [], [] + if if_lcmp_graph: + atom_idx_connect, edge_idx_connect = [], [] + edge_idx_connect_cursor = 0 + for index_first, (cart_coord, j) in enumerate(zip(cart_coords, site_neighbors)): + l1 = np.array(_three_to_one(j, ny, nz), dtype=int).ravel() + ks = [k for k in l1 if k in cube_to_coords_index] + nn_coords_index = np.concatenate([cube_to_coords_index[k] for k in ks], axis=0) + nn_coords = valid_coords[nn_coords_index] + nn_indices = valid_indices[nn_coords_index] + dist = torch.norm(nn_coords - cart_coord[None, :], dim=1) + + if separate_onsite is False: + nn_coords = nn_coords.squeeze() + nn_indices = nn_indices.squeeze() + dist = dist.squeeze() + else: + nonzero_index = dist.nonzero(as_tuple=False) + nn_coords = nn_coords[nonzero_index] + nn_coords = nn_coords.squeeze(1) + nn_indices = nn_indices[nonzero_index].view(-1) + dist = dist[nonzero_index].view(-1) + + if max_num_nbr > 0: + if len(dist) >= max_num_nbr: + dist_top, index_top = dist.topk(max_num_nbr, largest=False, sorted=True) + edge_idx.extend(nn_indices[index_top]) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices[index_top]) + edge_idx_first.extend([index_first] * len(index_top)) + edge_fea_single = torch.cat([dist_top.view(-1, 1), cart_coord.view(1, 3).expand(len(index_top), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords[index_top], cart_coords[nn_indices[index_top]]], dim=-1) + edge_fea.append(edge_fea_single) + else: + warnings.warn("Can not find a number of max_num_nbr atoms within radius") + edge_idx.extend(nn_indices) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices) + edge_idx_first.extend([index_first] * len(nn_indices)) + edge_fea_single = torch.cat([dist.view(-1, 1), cart_coord.view(1, 3).expand(len(nn_indices), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords, cart_coords[nn_indices]], dim=-1) + edge_fea.append(edge_fea_single) + else: + index_top = dist.lt(r + numerical_tol) + edge_idx.extend(nn_indices[index_top]) + if if_lcmp_graph: + atom_idx_connect.append(nn_indices[index_top]) + edge_idx_first.extend([index_first] * len(nn_indices[index_top])) + edge_fea_single = torch.cat([dist[index_top].view(-1, 1), cart_coord.view(1, 3).expand(len(nn_indices[index_top]), 3)], dim=-1) + edge_fea_single = torch.cat([edge_fea_single, nn_coords[index_top], cart_coords[nn_indices[index_top]]], dim=-1) + edge_fea.append(edge_fea_single) + if if_lcmp_graph: + edge_idx_connect.append(range(edge_idx_connect_cursor, edge_idx_connect_cursor + len(atom_idx_connect[-1]))) + edge_idx_connect_cursor += len(atom_idx_connect[-1]) + + + edge_fea = torch.cat(edge_fea).type(default_dtype_torch) + edge_idx_first = torch.LongTensor(edge_idx_first) + edge_idx = torch.stack([edge_idx_first, torch.LongTensor(edge_idx)]) + + + if tb_folder is not None: + if target == 'E_ij': + read_file_list = ['E_ij.h5', 'E_delta_ee_ij.h5', 'E_xc_ij.h5'] + graph_key_list = ['E_ij', 'E_delta_ee_ij', 'E_xc_ij'] + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + read_terms[key] = torch.tensor(v[...], dtype=default_dtype_torch) + read_terms_dict[graph_key] = read_terms + fid.close() + + local_rotation_dict = {} + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + if if_require_grad: + local_rotation_dict[key] = v + else: + local_rotation_dict[key] = torch.tensor(v, dtype=default_dtype_torch) + if not if_require_grad: + fid.close() + elif target == 'E_i': + read_file_list = ['E_i.h5'] + graph_key_list = ['E_i'] + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + index_i = int(k) # index_i is 0-based index + read_terms[index_i] = torch.tensor(v[...], dtype=default_dtype_torch) + fid.close() + read_terms_dict[graph_key] = read_terms + else: + if interface == 'h5' or interface == 'h5_rc_only': + atom_num_orbital = load_orbital_types(os.path.join(tb_folder, 'orbital_types.dat')) + + if interface == 'h5': + with open(os.path.join(tb_folder, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + + if interface == 'h5': + if target == 'hamiltonian': + read_file_list = ['rh.h5'] + graph_key_list = ['term_real'] + elif target == 'phiVdphi': + read_file_list = ['rphiVdphi.h5'] + graph_key_list = ['term_real'] + elif target == 'density_matrix': + read_file_list = ['rdm.h5'] + graph_key_list = ['term_real'] + elif target == 'O_ij': + read_file_list = ['rh.h5', 'rdm.h5', 'rvna.h5', 'rvdee.h5', 'rvxc.h5'] + graph_key_list = ['rh', 'rdm', 'rvna', 'rvdee', 'rvxc'] + else: + raise ValueError('Unknown prediction target: {}'.format(target)) + read_terms_dict = {} + for read_file, graph_key in zip(read_file_list, graph_key_list): + read_terms = {} + fid = h5py.File(os.path.join(tb_folder, read_file), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + if spinful: + num_orbital_row = atom_num_orbital[key[3]] + num_orbital_column = atom_num_orbital[key[4]] + # soc block order: + # 1 3 + # 4 2 + if target == 'phiVdphi': + raise NotImplementedError + else: + read_value = torch.stack([ + torch.tensor(v[:num_orbital_row, :num_orbital_column].real, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, :num_orbital_column].imag, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, num_orbital_column:].real, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, num_orbital_column:].imag, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, num_orbital_column:].real, dtype=default_dtype_torch), + torch.tensor(v[:num_orbital_row, num_orbital_column:].imag, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, :num_orbital_column].real, dtype=default_dtype_torch), + torch.tensor(v[num_orbital_row:, :num_orbital_column].imag, dtype=default_dtype_torch) + ], dim=-1) + read_terms[key] = read_value + else: + read_terms[key] = torch.tensor(v[...], dtype=default_dtype_torch) + read_terms_dict[graph_key] = read_terms + fid.close() + + local_rotation_dict = {} + if if_require_grad: + fid = fid_rc + else: + fid = h5py.File(os.path.join(tb_folder, 'rc.h5'), 'r') + for k, v in fid.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + if if_require_grad: + local_rotation_dict[key] = v + else: + local_rotation_dict[key] = torch.tensor(v[...], dtype=default_dtype_torch) + if not if_require_grad: + fid.close() + + max_num_orbital = max(atom_num_orbital) + + elif interface == 'npz' or interface == 'npz_rc_only': + spinful = False + atom_num_orbital = load_orbital_types(os.path.join(tb_folder, 'orbital_types.dat')) + + if interface == 'npz': + graph_key_list = ['term_real'] + read_terms_dict = {'term_real': {}} + hopping_dict_read = np.load(os.path.join(tb_folder, 'rh.npz')) + for k, v in hopping_dict_read.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) # (R, i, j) i and j is 0-based index + read_terms_dict['term_real'][key] = torch.tensor(v, dtype=default_dtype_torch) + + local_rotation_dict = {} + local_rotation_dict_read = np.load(os.path.join(tb_folder, 'rc.npz')) + for k, v in local_rotation_dict_read.items(): + key = json.loads(k) + key = (key[0], key[1], key[2], key[3] - 1, key[4] - 1) + local_rotation_dict[key] = torch.tensor(v, dtype=default_dtype_torch) + + max_num_orbital = max(atom_num_orbital) + else: + raise ValueError(f'Unknown interface: {interface}') + + if target == 'E_i': + term_dict = {} + onsite_term_dict = {} + for graph_key in graph_key_list: + term_dict[graph_key] = torch.full([numbers.shape[0], 1], np.nan, dtype=default_dtype_torch) + for index_atom in range(numbers.shape[0]): + assert index_atom in read_terms_dict[graph_key_list[0]] + for graph_key in graph_key_list: + term_dict[graph_key][index_atom] = read_terms_dict[graph_key][index_atom] + subgraph = None + else: + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + local_rotation = [] + else: + term_dict = {} + onsite_term_dict = {} + if target == 'E_ij': + for graph_key in graph_key_list: + term_dict[graph_key] = torch.full([edge_fea.shape[0], 1], np.nan, dtype=default_dtype_torch) + local_rotation = [] + if separate_onsite is True: + for graph_key in graph_key_list: + onsite_term_dict['onsite_' + graph_key] = torch.full([numbers.shape[0], 1], np.nan, dtype=default_dtype_torch) + else: + term_mask = torch.zeros(edge_fea.shape[0], dtype=torch.bool) + for graph_key in graph_key_list: + if spinful: + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital, 8], + np.nan, dtype=default_dtype_torch) + else: + if target == 'phiVdphi': + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital, 3], + np.nan, dtype=default_dtype_torch) + else: + term_dict[graph_key] = torch.full([edge_fea.shape[0], max_num_orbital, max_num_orbital], + np.nan, dtype=default_dtype_torch) + local_rotation = [] + if separate_onsite is True: + for graph_key in graph_key_list: + if spinful: + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital, 8], + np.nan, dtype=default_dtype_torch) + else: + if target == 'phiVdphi': + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital, 3], + np.nan, dtype=default_dtype_torch) + else: + onsite_term_dict['onsite_' + graph_key] = torch.full( + [numbers.shape[0], max_num_orbital, max_num_orbital], + np.nan, dtype=default_dtype_torch) + + inv_lattice = torch.inverse(lattice).type(default_dtype_torch) + for index_edge in range(edge_fea.shape[0]): + # h_{i0, jR} i and j is 0-based index + R = torch.round(edge_fea[index_edge, 4:7].cpu() @ inv_lattice - edge_fea[index_edge, 7:10].cpu() @ inv_lattice).int().tolist() + i, j = edge_idx[:, index_edge] + + key_term = (*R, i.item(), j.item()) + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + local_rotation.append(local_rotation_dict[key_term]) + else: + if key_term in read_terms_dict[graph_key_list[0]]: + for graph_key in graph_key_list: + if target == 'E_ij': + term_dict[graph_key][index_edge] = read_terms_dict[graph_key][key_term] + else: + term_mask[index_edge] = True + if spinful: + term_dict[graph_key][index_edge, :atom_num_orbital[i], :atom_num_orbital[j], :] = read_terms_dict[graph_key][key_term] + else: + term_dict[graph_key][index_edge, :atom_num_orbital[i], :atom_num_orbital[j]] = read_terms_dict[graph_key][key_term] + local_rotation.append(local_rotation_dict[key_term]) + else: + raise NotImplementedError( + "Not yet have support for graph radius including hopping without calculation") + + if separate_onsite is True and interface != 'h5_rc_only' and interface != 'npz_rc_only': + for index_atom in range(numbers.shape[0]): + key_term = (0, 0, 0, index_atom, index_atom) + assert key_term in read_terms_dict[graph_key_list[0]] + for graph_key in graph_key_list: + if target == 'E_ij': + onsite_term_dict['onsite_' + graph_key][index_atom] = read_terms_dict[graph_key][key_term] + else: + if spinful: + onsite_term_dict['onsite_' + graph_key][index_atom, :atom_num_orbital[i], :atom_num_orbital[j], :] = \ + read_terms_dict[graph_key][key_term] + else: + onsite_term_dict['onsite_' + graph_key][index_atom, :atom_num_orbital[i], :atom_num_orbital[j]] = \ + read_terms_dict[graph_key][key_term] + + if if_lcmp_graph: + local_rotation = torch.stack(local_rotation, dim=0) + assert local_rotation.shape[0] == edge_fea.shape[0] + r_vec = edge_fea[:, 1:4] - edge_fea[:, 4:7] + r_vec = r_vec.unsqueeze(1) + if huge_structure is False: + r_vec = torch.matmul(r_vec[:, None, :, :], local_rotation[None, :, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec = torch.nn.functional.normalize(r_vec, dim=-1) + angular_expansion = _spherical_harmonics(num_l - 1, -r_vec[..., 2], r_vec[..., 0], + r_vec[..., 1]) + angular_expansion.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=angular_expansion.dtype, + device=angular_expansion.device) + for l in range(num_l) + ])) + angular_expansion = angular_expansion.reshape(edge_fea.shape[0], edge_fea.shape[0], -1) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + angular_expansion = torch.cat(angular_expansion, dim=-1).reshape(edge_fea.shape[0], edge_fea.shape[0], -1) + + subgraph_atom_idx_list = [] + subgraph_edge_idx_list = [] + subgraph_edge_ang_list = [] + subgraph_index = [] + index_cursor = 0 + + for index in range(edge_fea.shape[0]): + # h_{i0, jR} + i, j = edge_idx[:, index] + subgraph_atom_idx = torch.stack([i.repeat(len(atom_idx_connect[i])), atom_idx_connect[i]]).T + subgraph_edge_idx = torch.LongTensor(edge_idx_connect[i]) + if huge_structure: + r_vec_tmp = torch.matmul(r_vec[subgraph_edge_idx, :, :], local_rotation[index, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec_tmp = torch.nn.functional.normalize(r_vec_tmp, dim=-1) + subgraph_edge_ang = _spherical_harmonics(num_l - 1, -r_vec_tmp[..., 2], r_vec_tmp[..., 0], r_vec_tmp[..., 1]) + subgraph_edge_ang.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=subgraph_edge_ang.dtype, + device=subgraph_edge_ang.device) + for l in range(num_l) + ])) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec_tmp) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + subgraph_edge_ang = torch.cat(angular_expansion, dim=-1).reshape(-1, num_l ** 2) + else: + subgraph_edge_ang = angular_expansion[subgraph_edge_idx, index, :] + + subgraph_atom_idx_list.append(subgraph_atom_idx) + subgraph_edge_idx_list.append(subgraph_edge_idx) + subgraph_edge_ang_list.append(subgraph_edge_ang) + subgraph_index += [index_cursor] * len(atom_idx_connect[i]) + index_cursor += 1 + + subgraph_atom_idx = torch.stack([j.repeat(len(atom_idx_connect[j])), atom_idx_connect[j]]).T + subgraph_edge_idx = torch.LongTensor(edge_idx_connect[j]) + if huge_structure: + r_vec_tmp = torch.matmul(r_vec[subgraph_edge_idx, :, :], local_rotation[index, :, :].to(r_vec.device)).reshape(-1, 3) + if if_new_sp: + r_vec_tmp = torch.nn.functional.normalize(r_vec_tmp, dim=-1) + subgraph_edge_ang = _spherical_harmonics(num_l - 1, -r_vec_tmp[..., 2], r_vec_tmp[..., 0], r_vec_tmp[..., 1]) + subgraph_edge_ang.mul_(torch.cat([ + (math.sqrt(2 * l + 1) / math.sqrt(4 * math.pi)) * torch.ones(2 * l + 1, + dtype=subgraph_edge_ang.dtype, + device=subgraph_edge_ang.device) + for l in range(num_l) + ])) + else: + r_vec_sp = get_spherical_from_cartesian(r_vec_tmp) + sph_harm_func = SphericalHarmonics() + angular_expansion = [] + for l in range(num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + subgraph_edge_ang = torch.cat(angular_expansion, dim=-1).reshape(-1, num_l ** 2) + else: + subgraph_edge_ang = angular_expansion[subgraph_edge_idx, index, :] + subgraph_atom_idx_list.append(subgraph_atom_idx) + subgraph_edge_idx_list.append(subgraph_edge_idx) + subgraph_edge_ang_list.append(subgraph_edge_ang) + subgraph_index += [index_cursor] * len(atom_idx_connect[j]) + index_cursor += 1 + subgraph = {"subgraph_atom_idx":torch.cat(subgraph_atom_idx_list, dim=0), + "subgraph_edge_idx":torch.cat(subgraph_edge_idx_list, dim=0), + "subgraph_edge_ang":torch.cat(subgraph_edge_ang_list, dim=0), + "subgraph_index":torch.LongTensor(subgraph_index)} + else: + subgraph = None + + if interface == 'h5_rc_only' or interface == 'npz_rc_only': + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, term_mask=None, + term_real=None, onsite_term_real=None, + atom_num_orbital=torch.tensor(atom_num_orbital), + subgraph_dict=subgraph, + **kwargs) + else: + if target == 'E_ij' or target == 'E_i': + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, + **term_dict, **onsite_term_dict, + subgraph_dict=subgraph, + spinful=False, + **kwargs) + else: + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, term_mask=term_mask, + **term_dict, **onsite_term_dict, + atom_num_orbital=torch.tensor(atom_num_orbital), + subgraph_dict=subgraph, + spinful=spinful, + **kwargs) + else: + data = Data(x=numbers, edge_index=edge_idx, edge_attr=edge_fea, stru_id=stru_id, **kwargs) + return data diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..d925f2cb2e3a1ae4f48ca789c37d3357733ac3e3 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py @@ -0,0 +1 @@ +from .pred_ham import predict, predict_with_grad \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d81434a8ca9f831cdcbbb7ebc999baa47b3d5ca Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..02e9bbaf9f08b328846dc3fa33397f7df5149dfe Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json new file mode 100644 index 0000000000000000000000000000000000000000..bd8f43e64b6ed56995f1d3c0078559f56c037595 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json @@ -0,0 +1,8 @@ +{ + "calc_job": "band", + "which_k": 0, + "fermi_level": -3.82373, + "max_iter": 300, + "num_band": 50, + "k_data": ["15 0 0 0 0.5 0.5 0 Γ M", "15 0.5 0.5 0 0.3333333333333333 0.6666666666666667 0 M K", "15 0.3333333333333333 0.6666666666666667 0 0 0 0 K Γ"] +} \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..96a79e7e75bf2250c6eb6b5fdaca7f738f3c956a --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl @@ -0,0 +1,234 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Arpack +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + H_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + S_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + + @info "construct Hamiltonian and overlap matrix in the real space" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + else + # continue + overlap = zero(hamiltonian_pred) + end + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(H_R)) + H_R[R] = zeros(default_dtype, norbits, norbits) + S_R[R] = zeros(default_dtype, norbits, norbits) + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i, block_matrix_j] + S_R[R][index_i, index_j] = overlap[block_matrix_i, block_matrix_j] + end + end + end + println("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + + + if calc_job == "band" + fermi_level = config["fermi_level"] + k_data = config["k_data"] + + ill_project = parsed_args["ill_project"] || ("ill_project" in keys(config) && config["ill_project"]) + ill_threshold = max(parsed_args["ill_threshold"], get(config, "ill_threshold", 0.)) + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, norbits, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + idx_k + H_k = zeros(default_dtype, norbits, norbits) + S_k = zeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + (egval_S, egvec_S) = eigen(Hermitian(S_k)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + # egval_S = egval_S[project_index] + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k = egvec_S' * H_k * egvec_S + S_k = egvec_S' * S_k * egvec_S + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, " s") + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, norbits, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + idx_k + kvec = k_list[j,:] + println(f, norbits, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + end +end + + +main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py new file mode 100644 index 0000000000000000000000000000000000000000..2c7b6d235d391333f18904e7605feb15589ccc81 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py @@ -0,0 +1,277 @@ +import json +import argparse +import h5py +import numpy as np +import os +from time import time +from scipy import linalg +import tqdm +from pathos.multiprocessing import ProcessingPool as Pool + +def parse_commandline(): + parser = argparse.ArgumentParser() + parser.add_argument( + "--input_dir", "-i", type=str, default="./", + help="path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + ) + parser.add_argument( + "--output_dir", "-o", type=str, default="./", + help="path of output openmx.Band" + ) + parser.add_argument( + "--config", type=str, + help="config file in the format of JSON" + ) + parser.add_argument( + "--ill_project", type=bool, + help="projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold", + default=True + ) + parser.add_argument( + "--ill_threshold", type=float, + help="threshold for ill_project", + default=5e-4 + ) + parser.add_argument( + "--multiprocessing", type=int, + help="multiprocessing for band calculation", + default=0 + ) + return parser.parse_args() + +parsed_args = parse_commandline() + +def _create_dict_h5(filename): + fid = h5py.File(filename, "r") + d_out = {} + for key in fid.keys(): + data = np.array(fid[key]) + nk = tuple(map(int, key[1:-1].split(','))) + # BS: + # the matrix do not need be transposed in Python, + # But the transpose should be done in Julia. + d_out[nk] = data # np.transpose(data) + fid.close() + return d_out + + +ev2Hartree = 0.036749324533634074 +Bohr2Ang = 0.529177249 + + +def genlist(x): + return np.linspace(x[0], x[1], int(x[2])) + + +def k_data2num_ks(kdata): + return int(kdata.split()[0]) + + +def k_data2kpath(kdata): + return [float(x) for x in kdata.split()[1:7]] + + +def std_out_array(a): + return ''.join([str(x) + ' ' for x in a]) + + +default_dtype = np.complex128 + +print(parsed_args.config) +with open(parsed_args.config) as f: + config = json.load(f) +calc_job = config["calc_job"] + +if os.path.isfile(os.path.join(parsed_args.input_dir, "info.json")): + with open(os.path.join(parsed_args.input_dir, "info.json")) as f: + spinful = json.load(f)["isspinful"] +else: + spinful = False + +site_positions = np.loadtxt(os.path.join(parsed_args.input_dir, "site_positions.dat")) + +if len(site_positions.shape) == 2: + nsites = site_positions.shape[1] +else: + nsites = 1 + # in case of single atom + + +with open(os.path.join(parsed_args.input_dir, "orbital_types.dat")) as f: + site_norbits = np.zeros(nsites, dtype=int) + orbital_types = [] + for index_site in range(nsites): + orbital_type = list(map(int, f.readline().split())) + orbital_types.append(orbital_type) + site_norbits[index_site] = np.sum(np.array(orbital_type) * 2 + 1) + norbits = np.sum(site_norbits) + site_norbits_cumsum = np.cumsum(site_norbits) + +rlat = np.loadtxt(os.path.join(parsed_args.input_dir, "rlat.dat")).T +# require transposition while reading rlat.dat in python + + +print("read h5") +begin_time = time() +hamiltonians_pred = _create_dict_h5(os.path.join(parsed_args.input_dir, "hamiltonians_pred.h5")) +overlaps = _create_dict_h5(os.path.join(parsed_args.input_dir, "overlaps.h5")) +print("Time for reading h5: ", time() - begin_time, "s") + +H_R = {} +S_R = {} + +print("construct Hamiltonian and overlap matrix in the real space") +begin_time = time() + +# BS: +# this is for debug python and julia +# in julia, you can use 'sort(collect(keys(hamiltonians_pred)))' +# for key in dict(sorted(hamiltonians_pred.items())).keys(): +for key in hamiltonians_pred.keys(): + + hamiltonian_pred = hamiltonians_pred[key] + + if key in overlaps.keys(): + overlap = overlaps[key] + else: + overlap = np.zeros_like(hamiltonian_pred) + if spinful: + overlap = np.vstack((np.hstack((overlap, np.zeros_like(overlap))), np.hstack((np.zeros_like(overlap), overlap)))) + R = key[:3] + atom_i = key[3] - 1 + atom_j = key[4] - 1 + + assert (site_norbits[atom_i], site_norbits[atom_j]) == hamiltonian_pred.shape + assert (site_norbits[atom_i], site_norbits[atom_j]) == overlap.shape + + if R not in H_R.keys(): + H_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + S_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + + for block_matrix_i in range(1, site_norbits[atom_i]+1): + for block_matrix_j in range(1, site_norbits[atom_j]+1): + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i - 1 + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j - 1 + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i-1, block_matrix_j-1] + S_R[R][index_i, index_j] = overlap[block_matrix_i-1, block_matrix_j-1] + + +print("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + +if calc_job == "band": + fermi_level = config["fermi_level"] + k_data = config["k_data"] + ill_project = parsed_args.ill_project or ("ill_project" in config.keys() and config["ill_project"]) + ill_threshold = max(parsed_args.ill_threshold, config["ill_threshold"] if ("ill_threshold" in config.keys()) else 0.) + multiprocessing = max(parsed_args.multiprocessing, config["multiprocessing"] if ("multiprocessing" in config.keys()) else 0) + + print("calculate bands") + num_ks = [k_data2num_ks(k) for k in k_data] + kpaths = [k_data2kpath(k) for k in k_data] + + egvals = np.zeros((norbits, sum(num_ks))) + + begin_time = time() + idx_k = 0 + # calculate total k points + total_num_ks = sum(num_ks) + list_index_kpath= [] + list_index_kxyz=[] + for i in range(len(num_ks)): + list_index_kpath = list_index_kpath + ([i]*num_ks[i]) + list_index_kxyz.extend(range(num_ks[i])) + + def process_worker(k_point): + """ calculate band + + Args: + k_point (int): the index of k point of all calculated k points + + Returns: + json: { + "k_point":k_point, + "egval" (np array 1D) : eigen value , + "num_projected_out" (int) : ill-conditioned eigenvalues detected。 default is 0 + } + """ + index_kpath = list_index_kpath[k_point] + kpath = kpaths[index_kpath] + pnkpts = num_ks[index_kpath] + kx = np.linspace(kpath[0], kpath[3], pnkpts)[list_index_kxyz[k_point]] + ky = np.linspace(kpath[1], kpath[4], pnkpts)[list_index_kxyz[k_point]] + kz = np.linspace(kpath[2], kpath[5], pnkpts)[list_index_kxyz[k_point]] + + H_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + S_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + for R in H_R.keys(): + H_k += H_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + S_k += S_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + # print(H_k) + H_k = (H_k + H_k.getH())/2. + S_k = (S_k + S_k.getH())/2. + num_projected_out = 0 + if ill_project: + egval_S, egvec_S = linalg.eig(S_k) + project_index = np.argwhere(abs(egval_S)> ill_threshold) + if len(project_index) != norbits: + egvec_S = np.matrix(egvec_S[:, project_index]) + num_projected_out = norbits - len(project_index) + H_k = egvec_S.H @ H_k @ egvec_S + S_k = egvec_S.H @ S_k @ egvec_S + egval = linalg.eigvalsh(H_k, S_k, lower=False) + egval = np.concatenate([egval, np.full(num_projected_out, 1e4)]) + else: + egval = linalg.eigvalsh(H_k, S_k, lower=False) + else: + #--------------------------------------------- + # BS: only eigenvalues are needed in this part, + # the upper matrix is used + egval = linalg.eigvalsh(H_k, S_k, lower=False) + + return {"k_point":k_point, "egval":egval, "num_projected_out":num_projected_out} + + # parallizing the band calculation + if multiprocessing == 0: + print(f'No use of multiprocessing') + data_list = [process_worker(k_point) for k_point in tqdm.tqdm(range(sum(num_ks)))] + else: + pool_dict = {} if multiprocessing < 0 else {'nodes': multiprocessing} + + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing x {multiprocessing})') + data_list = list(tqdm.tqdm(pool.imap(process_worker, range(sum(num_ks))), total=sum(num_ks))) + + # post-process returned band data, and store them in egvals with the order k_point + projected_out = [] + for data in data_list: + egvals[:, data["k_point"]] = data["egval"] + if data["num_projected_out"] > 0: + projected_out.append(data["num_projected_out"]) + if len(projected_out) > 0: + print(f"There are {len(projected_out)} bands with ill-conditioned eigenvalues detected.") + print(f"Projected out {int(np.average(projected_out))} eigenvalues on average.") + print('Finish the calculation of %d k-points, have cost %d seconds' % (sum(num_ks), time() - begin_time)) + + + # output in openmx band format + with open(os.path.join(parsed_args.output_dir, "openmx.Band"), "w") as f: + f.write("{} {} {}\n".format(norbits, 0, ev2Hartree * fermi_level)) + openmx_rlat = np.reshape((rlat * Bohr2Ang), (1, -1))[0] + f.write(std_out_array(openmx_rlat) + "\n") + f.write(str(len(k_data)) + "\n") + for line in k_data: + f.write(line + "\n") + idx_k = 0 + for i in range(len(kpaths)): + pnkpts = num_ks[i] + kstart = kpaths[i][:3] + kend = kpaths[i][3:] + k_list = np.zeros((pnkpts, 3)) + for alpha in range(3): + k_list[:, alpha] = genlist([kstart[alpha], kend[alpha], pnkpts]) + for j in range(pnkpts): + kvec = k_list[j, :] + f.write("{} {}\n".format(norbits, std_out_array(kvec))) + f.write(std_out_array(ev2Hartree * egvals[:, idx_k]) + "\n") + idx_k += 1 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini new file mode 100644 index 0000000000000000000000000000000000000000..426ba6e26887bbdc470d1ba27c267a16d2672fdc --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini @@ -0,0 +1,23 @@ +[basic] +work_dir = /your/own/path +OLP_dir = /your/own/path +interface = openmx +trained_model_dir = ["/your/trained/model1", "/your/trained/model2"] +task = [1, 2, 3, 4, 5] +sparse_calc_config = /your/own/path +eigen_solver = sparse_jl +disable_cuda = True +device = cuda:0 +huge_structure = True +restore_blocks_py = True +gen_rc_idx = False +gen_rc_by_idx = +with_grad = False + +[interpreter] +julia_interpreter = julia +python_interpreter = python + +[graph] +radius = -1.0 +create_from_DFT = True diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl new file mode 100644 index 0000000000000000000000000000000000000000..392e3eb95a8b766bc64cff29300324e38ce3a929 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl @@ -0,0 +1,79 @@ +using DelimitedFiles, LinearAlgebra +using HDF5 +using ArgParse +using StaticArrays + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of site_positions.dat, lat.dat, element.dat, and R_list.dat (overlaps.h5)" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rc.h5" + arg_type = String + default = "./" + "--radius", "-r" + help = "cutoff radius" + arg_type = Float64 + default = 8.0 + "--create_from_DFT" + help = "retain edges by DFT overlaps neighbour" + arg_type = Bool + default = true + "--output_text" + help = "an option without argument, i.e. a flag" + action = :store_true + "--Hop_dir" + help = "path of Hop.jl" + arg_type = String + default = "/home/lihe/DeepH/process_ham/Hop.jl/" + end + return parse_args(s) +end +parsed_args = parse_commandline() + +using Pkg +Pkg.activate(parsed_args["Hop_dir"]) +using Hop + + +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +lat = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +R_list_read = convert(Matrix{Int64}, readdlm(joinpath(parsed_args["input_dir"], "R_list.dat"))) +num_R = size(R_list_read, 1) +R_list = Vector{SVector{3, Int64}}() +for index_R in 1:num_R + push!(R_list, SVector{3, Int64}(R_list_read[index_R, :])) +end + +@info "get local coordinate" +begin_time = time() +rcoordinate = Hop.Deeph.rotate_system(site_positions, lat, R_list, parsed_args["radius"]) +println("time for calculating local coordinate is: ", time() - begin_time) + +if parsed_args["output_text"] + @info "output txt" + mkpath(joinpath(parsed_args["output_dir"], "rresult")) + mkpath(joinpath(parsed_args["output_dir"], "rresult/rc")) + for (R, coord) in rcoordinate + open(joinpath(parsed_args["output_dir"], "rresult/rc/", R, "_real.dat"), "w") do f + writedlm(f, coord) + end + end +end + +@info "output h5" +h5open(joinpath(parsed_args["input_dir"], "overlaps.h5"), "r") do fid_OLP + graph_key = Set(keys(fid_OLP)) + h5open(joinpath(parsed_args["output_dir"], "rc.h5"), "w") do fid + for (key, coord) in rcoordinate + if (parsed_args["create_from_DFT"] == true) && (!(string(key) in graph_key)) + continue + end + write(fid, string(key), permutedims(coord)) + end + end +end diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py new file mode 100644 index 0000000000000000000000000000000000000000..875f137cc5e942888947ab4b70fbc5ca6f05dde2 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py @@ -0,0 +1,365 @@ +import json +import os +import time +import warnings +from typing import Union, List +import sys + +import tqdm +from configparser import ConfigParser +import numpy as np +from pymatgen.core.structure import Structure +import torch +import torch.autograd.forward_ad as fwAD +import h5py + +from deeph import get_graph, DeepHKernel, collate_fn, write_ham_h5, load_orbital_types, Rotate, dtype_dict, get_rc + + +def predict(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, restore_blocks_py: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat')) + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + with torch.no_grad(): + read_structure_flag = False + if restore_blocks_py: + hoppings_pred = {} + else: + index_model = 0 + block_without_restoration = {} + os.makedirs(os.path.join(output_dir, 'block_without_restoration'), exist_ok=True) + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype()) + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + if os.path.exists(os.path.join(input_dir, 'graph.pkl')): + data = torch.load(os.path.join(input_dir, 'graph.pkl')) + print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}") + else: + begin = time.time() + data = get_graph(cart_coords, frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', + fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=kernel.config.getboolean('graph', 'new_sp', fallback=False), + ) + torch.save(data, os.path.join(input_dir, 'graph.pkl')) + print( + f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds") + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device), + batch.edge_attr.to(kernel.device), + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang.to(kernel.device), sub_index.to(kernel.device), + huge_structure=huge_structure) + output = output.detach().cpu() + if restore_blocks_py: + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7] @ inv_lattice - batch.edge_attr[index, 7:10] @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_term = (*R, i.item() + 1, j.item() + 1) + key_term = str(list(key_term)) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + + if not key_term in hoppings_pred: + if kernel.spinful: + hoppings_pred[key_term] = np.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), np.nan + np.nan * (1j)) + else: + hoppings_pred[key_term] = np.full((atom_num_orbital[i], atom_num_orbital[j]), np.nan) + if kernel.spinful: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital * 8 + 0] + output[index][index_orbital * 8 + 1] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 2] + output[index][index_orbital * 8 + 3] * 1j + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 4] + output[index][index_orbital * 8 + 5] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index][index_orbital * 8 + 6] + output[index][index_orbital * 8 + 7] * 1j + else: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital] # about output shape w/ or w/o soc, see graph.py line 164, and kernel.py line 281. + else: + if 'edge_index' not in block_without_restoration: + assert index_model == 0 + block_without_restoration['edge_index'] = batch.edge_index + block_without_restoration['edge_attr'] = batch.edge_attr + block_without_restoration[f'output_{index_model}'] = output.numpy() + with open(os.path.join(output_dir, 'block_without_restoration', f'orbital_{index_model}.json'), 'w') as orbital_f: + json.dump(kernel.orbital, orbital_f, indent=4) + index_model += 1 + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + if restore_blocks_py: + for hamiltonian in hoppings_pred.values(): + assert np.all(np.isnan(hamiltonian) == False) + write_ham_h5(hoppings_pred, path=os.path.join(output_dir, 'rh_pred.h5')) + else: + block_without_restoration['num_model'] = index_model + write_ham_h5(block_without_restoration, path=os.path.join(output_dir, 'block_without_restoration', 'block_without_restoration.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + + +def predict_with_grad(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), return_orbital_types=True) + + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + read_structure_flag = False + rh_dict = {} + hamiltonians_pred = {} + hamiltonians_grad_pred = {} + + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype(), requires_grad=True, device=kernel.device) + num_atom = cart_coords.shape[0] + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + fid_rc = get_rc(input_dir, None, radius=-1, create_from_DFT=True, if_require_grad=True, cart_coords=cart_coords) + + assert kernel.config.getboolean('graph', 'new_sp', fallback=False) + data = get_graph(cart_coords.to(kernel.device), frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=True, if_require_grad=True, fid_rc=fid_rc) + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[torch.get_default_dtype()] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, + torch_dtype_complex=torch_dtype_complex, + device=kernel.device, spinful=kernel.spinful) + + output = kernel.model(batch.x, batch.edge_index.to(kernel.device), + batch.edge_attr, + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang, sub_index.to(kernel.device), + huge_structure=huge_structure) + + index_for_matrix_block_real_dict = {} # key is atomic number pair + if kernel.spinful: + index_for_matrix_block_imag_dict = {} # key is atomic number pair + + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7].cpu() @ inv_lattice - batch.edge_attr[index, 7:10].cpu() @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_tensor = torch.tensor([*R, i, j]) + numbers_pair = (kernel.index_to_Z[numbers[i]].item(), kernel.index_to_Z[numbers[j]].item()) + if numbers_pair not in index_for_matrix_block_real_dict: + if not kernel.spinful: + index_for_matrix_block_real = torch.full((atom_num_orbital[i], atom_num_orbital[j]), -1) + else: + index_for_matrix_block_real = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + index_for_matrix_block_imag = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + if not kernel.spinful: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital + else: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital * 8 + 0 + index_for_matrix_block_imag[orbital_i, orbital_j] = index_orbital * 8 + 1 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 2 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 3 + index_for_matrix_block_real[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 4 + index_for_matrix_block_imag[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 5 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 6 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 7 + assert torch.all(index_for_matrix_block_real != -1), 'json string "orbital" should be complete for Hamiltonian grad' + if kernel.spinful: + assert torch.all(index_for_matrix_block_imag != -1), 'json string "orbital" should be complete for Hamiltonian grad' + + index_for_matrix_block_real_dict[numbers_pair] = index_for_matrix_block_real + if kernel.spinful: + index_for_matrix_block_imag_dict[numbers_pair] = index_for_matrix_block_imag + else: + index_for_matrix_block_real = index_for_matrix_block_real_dict[numbers_pair] + if kernel.spinful: + index_for_matrix_block_imag = index_for_matrix_block_imag_dict[numbers_pair] + + if not kernel.spinful: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + else: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + 1j * output[index][index_for_matrix_block_imag] + + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + print("=> Hamiltonian has been predicted, calculate the grad...") + for key_tensor, rotated_hamiltonian in tqdm.tqdm(rh_dict.items()): + atom_i = key_tensor[3] + atom_j = key_tensor[4] + assert atom_i >= 0 + assert atom_i < num_atom + assert atom_j >= 0 + assert atom_j < num_atom + key_str = str(list([key_tensor[0].item(), key_tensor[1].item(), key_tensor[2].item(), atom_i.item() + 1, atom_j.item() + 1])) + assert key_str in fid_rc, f'Can not found the key "{key_str}" in rc.h5' + # rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=kernel.device).T + rotation_matrix = fid_rc[key_str].T + hamiltonian = rotate_kernel.rotate_openmx_H(rotated_hamiltonian, rotation_matrix, orbital_types[atom_i], orbital_types[atom_j]) + hamiltonians_pred[key_str] = hamiltonian.detach().cpu() + assert kernel.spinful is False # 检查soc时是否正确 + assert len(hamiltonian.shape) == 2 + dim_1, dim_2 = hamiltonian.shape[:] + assert key_str not in hamiltonians_grad_pred + if not kernel.spinful: + hamiltonians_grad_pred[key_str] = np.full((dim_1, dim_2, num_atom, 3), np.nan) + else: + hamiltonians_grad_pred[key_str] = np.full((2 * dim_1, 2 * dim_2, num_atom, 3), np.nan + 1j * np.nan) + + write_ham_h5(hamiltonians_pred, path=os.path.join(output_dir, 'hamiltonians_pred.h5')) + write_ham_h5(hamiltonians_grad_pred, path=os.path.join(output_dir, 'hamiltonians_grad_pred.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + fid_rc.close() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl new file mode 100644 index 0000000000000000000000000000000000000000..9e1eb75c2c4f2594a62c72f1f305723b65b960dd --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl @@ -0,0 +1,115 @@ +using JSON +using LinearAlgebra +using DelimitedFiles +using HDF5 +using ArgParse + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of block_without_restoration, element.dat, site_positions.dat, orbital_types.dat, and info.json" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rh_pred.h5" + arg_type = String + default = "./" + end + return parse_args(s) +end +parsed_args = parse_commandline() + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +else + spinful = false +end + +spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +numbers = readdlm(joinpath(parsed_args["input_dir"], "element.dat"), Int64) +lattice = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +inv_lattice = inv(lattice) +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +nsites = size(site_positions, 2) +orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") +site_norbits = zeros(nsites) +orbital_types = Vector{Vector{Int64}}() +for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) +end +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +atom_num_orbital = (x->sum(x .* 2 .+ 1)).(orbital_types) + +fid = h5open(joinpath(parsed_args["input_dir"], "block_without_restoration", "block_without_restoration.h5"), "r") +num_model = read(fid["num_model"]) +T_pytorch = eltype(fid["output_0"]) +if spinful + T_Hamiltonian = Complex{T_pytorch} +else + T_Hamiltonian = T_pytorch +end +hoppings_pred = Dict{Array{Int64,1}, Array{T_Hamiltonian, 2}}() +println("Found $num_model models, spinful:$spinful") +edge_attr = read(fid["edge_attr"]) +edge_index = read(fid["edge_index"]) +for index_model in 0:(num_model-1) + output = read(fid["output_$index_model"]) + orbital = JSON.parsefile(joinpath(parsed_args["input_dir"], "block_without_restoration", "orbital_$index_model.json")) + orbital = convert(Vector{Dict{String, Vector{Int}}}, orbital) + for index in 1:size(edge_index, 1) + R = Int.(round.(inv_lattice * edge_attr[5:7, index] - inv_lattice * edge_attr[8:10, index])) + i = edge_index[index, 1] + 1 + j = edge_index[index, 2] + 1 + key_term = cat(R, i, j, dims=1) + for (index_orbital, orbital_dict) in enumerate(orbital) + atomic_number_pair = "$(numbers[i]) $(numbers[j])" + if !(atomic_number_pair ∈ keys(orbital_dict)) + continue + end + orbital_i, orbital_j = orbital_dict[atomic_number_pair] + orbital_i += 1 + orbital_j += 1 + + if !(key_term ∈ keys(hoppings_pred)) + if spinful + hoppings_pred[key_term] = fill(NaN + NaN * im, 2 * atom_num_orbital[i], 2 * atom_num_orbital[j]) + else + hoppings_pred[key_term] = fill(NaN, atom_num_orbital[i], atom_num_orbital[j]) + end + end + if spinful + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital * 8 - 7, index] + output[index_orbital * 8 - 6, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 5, index] + output[index_orbital * 8 - 4, index] * im + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 3, index] + output[index_orbital * 8 - 2, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index_orbital * 8 - 1, index] + output[index_orbital * 8, index] * im + else + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital, index] + end + end + end +end +close(fid) + +h5open(joinpath(parsed_args["output_dir"], "rh_pred.h5"), "w") do fid + for (key, rh_pred) in hoppings_pred + write(fid, string(key), permutedims(rh_pred)) + end +end diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..466031d64f6566877ba64e613b1028296809930a --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl @@ -0,0 +1,412 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Pardiso, Arpack, LinearMaps +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +# The function construct_linear_map below is come from https://discourse.julialang.org/t/smallest-magnitude-eigenvalues-of-the-generalized-eigenvalue-equation-for-a-large-sparse-matrix/75485/11 +function construct_linear_map(H, S) + ps = MKLPardisoSolver() + set_matrixtype!(ps, Pardiso.COMPLEX_HERM_INDEF) + pardisoinit(ps) + fix_iparm!(ps, :N) + H_pardiso = get_matrix(ps, H, :N) + b = rand(ComplexF64, size(H, 1)) + set_phase!(ps, Pardiso.ANALYSIS) + pardiso(ps, H_pardiso, b) + set_phase!(ps, Pardiso.NUM_FACT) + pardiso(ps, H_pardiso, b) + return ( + LinearMap{ComplexF64}( + (y, x) -> begin + set_phase!(ps, Pardiso.SOLVE_ITERATIVE_REFINE) + pardiso(ps, y, H_pardiso, S * x) + end, + size(H, 1); + ismutating=true + ), + ps + ) +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function constructmeshkpts(nkmesh::Vector{Int64}; offset::Vector{Float64}=[0.0, 0.0, 0.0], + k1::Vector{Float64}=[0.0, 0.0, 0.0], k2::Vector{Float64}=[1.0, 1.0, 1.0]) + length(nkmesh) == 3 || throw(ArgumentError("nkmesh in wrong size.")) + nkpts = prod(nkmesh) + kpts = zeros(3, nkpts) + ik = 1 + for ikx in 1:nkmesh[1], iky in 1:nkmesh[2], ikz in 1:nkmesh[3] + kpts[:, ik] = [ + (ikx-1)/nkmesh[1]*(k2[1]-k1[1])+k1[1], + (iky-1)/nkmesh[2]*(k2[2]-k1[2])+k1[2], + (ikz-1)/nkmesh[3]*(k2[3]-k1[3])+k1[3] + ] + ik += 1 + end + return kpts.+offset +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + ill_project = parsed_args["ill_project"] + ill_threshold = parsed_args["ill_threshold"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + if isfile(joinpath(parsed_args["input_dir"], "sparse_matrix.jld")) + @info string("read sparse matrix from ", parsed_args["input_dir"], "/sparse_matrix.jld") + H_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R") + S_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "S_R") + else + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + I_R = Dict{Vector{Int64}, Vector{Int64}}() + J_R = Dict{Vector{Int64}, Vector{Int64}}() + H_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + S_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + + @info "construct sparse matrix in the format of COO" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + else + # continue + overlap = zero(hamiltonian_pred) + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(I_R)) + I_R[R] = Vector{Int64}() + J_R[R] = Vector{Int64}() + H_V_R[R] = Vector{default_dtype}() + S_V_R[R] = Vector{default_dtype}() + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + coo_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + coo_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + push!(I_R[R], coo_i) + push!(J_R[R], coo_j) + push!(H_V_R[R], hamiltonian_pred[block_matrix_i, block_matrix_j]) + push!(S_V_R[R], overlap[block_matrix_i, block_matrix_j]) + end + end + end + println("Time for constructing sparse matrix in the format of COO: ", time() - begin_time, "s") + + @info "convert sparse matrix to the format of CSC" + begin_time = time() + H_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + S_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + + for R in keys(I_R) + H_R[R] = sparse(I_R[R], J_R[R], H_V_R[R], norbits, norbits) + S_R[R] = sparse(I_R[R], J_R[R], S_V_R[R], norbits, norbits) + end + println("Time for converting to the format of CSC: ", time() - begin_time, "s") + + save(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R", H_R, "S_R", S_R) + end + + if calc_job == "band" + which_k = config["which_k"] # which k point to calculate, start counting from 1, 0 for all k points + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + k_data = config["k_data"] + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, num_band, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + if which_k == 0 || which_k == idx_k + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + if which_k == 0 + # println(egval .- fermi_level) + else + open(joinpath(parsed_args["output_dir"], "kpoint.dat"), "w") do f + writedlm(f, [kx, ky, kz]) + end + open(joinpath(parsed_args["output_dir"], "egval.dat"), "w") do f + writedlm(f, egval) + end + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, num_band, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + kvec = k_list[j,:] + println(f, num_band, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + elseif calc_job == "dos" + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + nkmesh = convert(Array{Int64,1}, config["kmesh"]) + ks = constructmeshkpts(nkmesh) + nks = size(ks, 2) + + egvals = zeros(Float64, num_band, nks) + begin_time = time() + for idx_k in 1:nks + kx, ky, kz = ks[:, idx_k] + + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + + open(joinpath(parsed_args["output_dir"], "egvals.dat"), "w") do f + writedlm(f, egvals) + end + + ϵ = config["epsilon"] + ωs = genlist(config["omegas"]) + nωs = length(ωs) + dos = zeros(nωs) + factor = 1/((2π)^3*ϵ*√π) + for idx_k in 1:nks, idx_band in 1:num_band, (idx_ω, ω) in enumerate(ωs) + dos[idx_ω] += exp(-(egvals[idx_band, idx_k] - ω - fermi_level) ^ 2 / ϵ ^ 2) * factor + end + open(joinpath(parsed_args["output_dir"], "dos.dat"), "w") do f + writedlm(f, [ωs dos]) + end + end +end + + +main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py new file mode 100644 index 0000000000000000000000000000000000000000..8e7ab196125c813959c595873b10eb7405916580 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/kernel.py @@ -0,0 +1,844 @@ +import json +import os +from inspect import signature +import time +import csv +import sys +import shutil +import random +import warnings +from math import sqrt +from itertools import islice +from configparser import ConfigParser + +import torch +import torch.optim as optim +from torch import package +from torch.nn import MSELoss +from torch.optim.lr_scheduler import MultiStepLR, ReduceLROnPlateau, CyclicLR +from torch.utils.data import SubsetRandomSampler, DataLoader +from torch.nn.utils import clip_grad_norm_ +from torch.utils.tensorboard import SummaryWriter +from torch_scatter import scatter_add +import numpy as np +from psutil import cpu_count + +from .data import HData +from .graph import Collater +from .utils import Logger, save_model, LossRecord, MaskMSELoss, Transform + + +class DeepHKernel: + def __init__(self, config: ConfigParser): + self.config = config + + # basic config + if config.getboolean('basic', 'save_to_time_folder'): + config.set('basic', 'save_dir', + os.path.join(config.get('basic', 'save_dir'), + str(time.strftime('%Y-%m-%d_%H-%M-%S', time.localtime(time.time()))))) + assert not os.path.exists(config.get('basic', 'save_dir')) + os.makedirs(config.get('basic', 'save_dir'), exist_ok=True) + + sys.stdout = Logger(os.path.join(config.get('basic', 'save_dir'), "result.txt")) + sys.stderr = Logger(os.path.join(config.get('basic', 'save_dir'), "stderr.txt")) + self.if_tensorboard = config.getboolean('basic', 'tb_writer') + if self.if_tensorboard: + self.tb_writer = SummaryWriter(os.path.join(config.get('basic', 'save_dir'), "tensorboard")) + src_dir = os.path.join(config.get('basic', 'save_dir'), "src") + os.makedirs(src_dir, exist_ok=True) + try: + shutil.copytree(os.path.dirname(__file__), os.path.join(src_dir, 'deeph')) + except: + warnings.warn("Unable to copy scripts") + if not config.getboolean('basic', 'disable_cuda'): + self.device = torch.device(config.get('basic', 'device') if torch.cuda.is_available() else 'cpu') + else: + self.device = torch.device('cpu') + config.set('basic', 'device', str(self.device)) + if config.get('hyperparameter', 'dtype') == 'float32': + default_dtype_torch = torch.float32 + elif config.get('hyperparameter', 'dtype') == 'float16': + default_dtype_torch = torch.float16 + elif config.get('hyperparameter', 'dtype') == 'float64': + default_dtype_torch = torch.float64 + else: + raise ValueError('Unknown dtype: {}'.format(config.get('hyperparameter', 'dtype'))) + np.seterr(all='raise') + np.seterr(under='warn') + np.set_printoptions(precision=8, linewidth=160) + torch.set_default_dtype(default_dtype_torch) + torch.set_printoptions(precision=8, linewidth=160, threshold=np.inf) + np.random.seed(config.getint('basic', 'seed')) + torch.manual_seed(config.getint('basic', 'seed')) + torch.cuda.manual_seed_all(config.getint('basic', 'seed')) + random.seed(config.getint('basic', 'seed')) + torch.backends.cudnn.benchmark = False + torch.backends.cudnn.deterministic = True + torch.cuda.empty_cache() + + if config.getint('basic', 'num_threads', fallback=-1) == -1: + if torch.cuda.device_count() == 0: + torch.set_num_threads(cpu_count(logical=False)) + else: + torch.set_num_threads(cpu_count(logical=False) // torch.cuda.device_count()) + else: + torch.set_num_threads(config.getint('basic', 'num_threads')) + + print('====== CONFIG ======') + for section_k, section_v in islice(config.items(), 1, None): + print(f'[{section_k}]') + for k, v in section_v.items(): + print(f'{k}={v}') + print('') + config.write(open(os.path.join(config.get('basic', 'save_dir'), 'config.ini'), "w")) + + self.if_lcmp = self.config.getboolean('network', 'if_lcmp', fallback=True) + self.if_lcmp_graph = self.config.getboolean('graph', 'if_lcmp_graph', fallback=True) + self.new_sp = self.config.getboolean('graph', 'new_sp', fallback=False) + self.separate_onsite = self.config.getboolean('graph', 'separate_onsite', fallback=False) + if self.if_lcmp == True: + assert self.if_lcmp_graph == True + self.target = self.config.get('basic', 'target') + if self.target == 'O_ij': + self.O_component = config['basic']['O_component'] + if self.target != 'E_ij' and self.target != 'E_i': + self.orbital = json.loads(config.get('basic', 'orbital')) + self.num_orbital = len(self.orbital) + else: + self.energy_component = config['basic']['energy_component'] + # early_stopping + self.early_stopping_loss_epoch = json.loads(self.config.get('train', 'early_stopping_loss_epoch')) + + def build_model(self, model_pack_dir: str = None, old_version=None): + if model_pack_dir is not None: + assert old_version is not None + if old_version is True: + print(f'import HGNN from {model_pack_dir}') + sys.path.append(model_pack_dir) + from src.deeph import HGNN + else: + imp = package.PackageImporter(os.path.join(model_pack_dir, 'best_model.pt')) + checkpoint = imp.load_pickle('checkpoint', 'model.pkl', map_location=self.device) + self.model = checkpoint['model'] + self.model.to(self.device) + self.index_to_Z = checkpoint["index_to_Z"] + self.Z_to_index = checkpoint["Z_to_index"] + self.spinful = checkpoint["spinful"] + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {self.index_to_Z.tolist()}, " + f"spinful: {self.spinful}, the number of atomic types: {len(self.index_to_Z)}.") + if self.target != 'E_ij': + if self.spinful: + self.out_fea_len = self.num_orbital * 8 + else: + self.out_fea_len = self.num_orbital + else: + if self.energy_component == 'both': + self.out_fea_len = 2 + elif self.energy_component in ['xc', 'delta_ee', 'summation']: + self.out_fea_len = 1 + else: + raise ValueError('Unknown energy_component: {}'.format(self.energy_component)) + return checkpoint + else: + from .model import HGNN + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + self.out_fea_len = self.num_orbital * 8 + else: + if self.target == 'phiVdphi': + self.out_fea_len = self.num_orbital * 3 + else: + self.out_fea_len = self.num_orbital + + print(f'Output features length of single edge: {self.out_fea_len}') + model_kwargs = dict( + n_elements=self.num_species, + num_species=self.num_species, + in_atom_fea_len=self.config.getint('network', 'atom_fea_len'), + in_vfeats=self.config.getint('network', 'atom_fea_len'), + in_edge_fea_len=self.config.getint('network', 'edge_fea_len'), + in_efeats=self.config.getint('network', 'edge_fea_len'), + out_edge_fea_len=self.out_fea_len, + out_efeats=self.out_fea_len, + num_orbital=self.out_fea_len, + distance_expansion=self.config.get('network', 'distance_expansion'), + gauss_stop=self.config.getfloat('network', 'gauss_stop'), + cutoff=self.config.getfloat('network', 'gauss_stop'), + if_exp=self.config.getboolean('network', 'if_exp'), + if_MultipleLinear=self.config.getboolean('network', 'if_MultipleLinear'), + if_edge_update=self.config.getboolean('network', 'if_edge_update'), + if_lcmp=self.if_lcmp, + normalization=self.config.get('network', 'normalization'), + atom_update_net=self.config.get('network', 'atom_update_net', fallback='CGConv'), + separate_onsite=self.separate_onsite, + num_l=self.config.getint('network', 'num_l'), + trainable_gaussians=self.config.getboolean('network', 'trainable_gaussians', fallback=False), + type_affine=self.config.getboolean('network', 'type_affine', fallback=False), + if_fc_out=False, + ) + parameter_list = list(signature(HGNN.__init__).parameters.keys()) + current_parameter_list = list(model_kwargs.keys()) + for k in current_parameter_list: + if k not in parameter_list: + model_kwargs.pop(k) + if 'num_elements' in parameter_list: + model_kwargs['num_elements'] = self.config.getint('basic', 'max_element') + 1 + self.model = HGNN( + **model_kwargs + ) + + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + params = sum([np.prod(p.size()) for p in model_parameters]) + print("The model you built has: %d parameters" % params) + self.model.to(self.device) + self.load_pretrained() + + def set_train(self): + self.criterion_name = self.config.get('hyperparameter', 'criterion', fallback='MaskMSELoss') + if self.target == "E_i": + self.criterion = MSELoss() + elif self.target == "E_ij": + self.criterion = MSELoss() + self.retain_edge_fea = self.config.getboolean('hyperparameter', 'retain_edge_fea') + self.lambda_Eij = self.config.getfloat('hyperparameter', 'lambda_Eij') + self.lambda_Ei = self.config.getfloat('hyperparameter', 'lambda_Ei') + self.lambda_Etot = self.config.getfloat('hyperparameter', 'lambda_Etot') + if self.retain_edge_fea is False: + assert self.lambda_Eij == 0.0 + else: + if self.criterion_name == 'MaskMSELoss': + self.criterion = MaskMSELoss() + else: + raise ValueError(f'Unknown criterion: {self.criterion_name}') + + learning_rate = self.config.getfloat('hyperparameter', 'learning_rate') + momentum = self.config.getfloat('hyperparameter', 'momentum') + weight_decay = self.config.getfloat('hyperparameter', 'weight_decay') + + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + if self.config.get('hyperparameter', 'optimizer') == 'sgd': + self.optimizer = optim.SGD(model_parameters, lr=learning_rate, weight_decay=weight_decay) + elif self.config.get('hyperparameter', 'optimizer') == 'sgdm': + self.optimizer = optim.SGD(model_parameters, lr=learning_rate, momentum=momentum, weight_decay=weight_decay) + elif self.config.get('hyperparameter', 'optimizer') == 'adam': + self.optimizer = optim.Adam(model_parameters, lr=learning_rate, betas=(0.9, 0.999)) + elif self.config.get('hyperparameter', 'optimizer') == 'adamW': + self.optimizer = optim.AdamW(model_parameters, lr=learning_rate, betas=(0.9, 0.999)) + elif self.config.get('hyperparameter', 'optimizer') == 'adagrad': + self.optimizer = optim.Adagrad(model_parameters, lr=learning_rate) + elif self.config.get('hyperparameter', 'optimizer') == 'RMSprop': + self.optimizer = optim.RMSprop(model_parameters, lr=learning_rate) + elif self.config.get('hyperparameter', 'optimizer') == 'lbfgs': + self.optimizer = optim.LBFGS(model_parameters, lr=0.1) + else: + raise ValueError(f'Unknown optimizer: {self.optimizer}') + + if self.config.get('hyperparameter', 'lr_scheduler') == '': + pass + elif self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + lr_milestones = json.loads(self.config.get('hyperparameter', 'lr_milestones')) + self.scheduler = MultiStepLR(self.optimizer, milestones=lr_milestones, gamma=0.2) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler = ReduceLROnPlateau(self.optimizer, mode='min', factor=0.2, patience=10, + verbose=True, threshold=1e-4, threshold_mode='rel', min_lr=0) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler = CyclicLR(self.optimizer, base_lr=learning_rate * 0.1, max_lr=learning_rate, + mode='triangular', step_size_up=50, step_size_down=50, cycle_momentum=False) + else: + raise ValueError('Unknown lr_scheduler: {}'.format(self.config.getfloat('hyperparameter', 'lr_scheduler'))) + self.load_resume() + + def load_pretrained(self): + pretrained = self.config.get('train', 'pretrained') + if pretrained: + if os.path.isfile(pretrained): + checkpoint = torch.load(pretrained, map_location=self.device) + pretrained_dict = checkpoint['state_dict'] + model_dict = self.model.state_dict() + + transfer_dict = {} + for k, v in pretrained_dict.items(): + if v.shape == model_dict[k].shape: + transfer_dict[k] = v + print('Use pretrained parameters:', k) + + model_dict.update(transfer_dict) + self.model.load_state_dict(model_dict) + print(f'=> loaded pretrained model at "{pretrained}" (epoch {checkpoint["epoch"]})') + else: + print(f'=> no checkpoint found at "{pretrained}"') + + def load_resume(self): + resume = self.config.get('train', 'resume') + if resume: + if os.path.isfile(resume): + checkpoint = torch.load(resume, map_location=self.device) + self.model.load_state_dict(checkpoint['state_dict']) + self.optimizer.load_state_dict(checkpoint['optimizer_state_dict']) + print(f'=> loaded model at "{resume}" (epoch {checkpoint["epoch"]})') + else: + print(f'=> no checkpoint found at "{resume}"') + + def get_dataset(self, only_get_graph=False): + dataset = HData( + raw_data_dir=self.config.get('basic', 'raw_dir'), + graph_dir=self.config.get('basic', 'graph_dir'), + interface=self.config.get('basic', 'interface'), + target=self.target, + dataset_name=self.config.get('basic', 'dataset_name'), + multiprocessing=self.config.getint('basic', 'multiprocessing', fallback=0), + radius=self.config.getfloat('graph', 'radius'), + max_num_nbr=self.config.getint('graph', 'max_num_nbr'), + num_l=self.config.getint('network', 'num_l'), + max_element=self.config.getint('basic', 'max_element'), + create_from_DFT=self.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=self.if_lcmp_graph, + separate_onsite=self.separate_onsite, + new_sp=self.new_sp, + default_dtype_torch=torch.get_default_dtype(), + ) + if only_get_graph: + return None, None, None, None + self.spinful = dataset.info["spinful"] + self.index_to_Z = dataset.info["index_to_Z"] + self.Z_to_index = dataset.info["Z_to_index"] + self.num_species = len(dataset.info["index_to_Z"]) + if self.target != 'E_ij' and self.target != 'E_i': + dataset = self.make_mask(dataset) + + dataset_size = len(dataset) + train_size = int(self.config.getfloat('train', 'train_ratio') * dataset_size) + val_size = int(self.config.getfloat('train', 'val_ratio') * dataset_size) + test_size = int(self.config.getfloat('train', 'test_ratio') * dataset_size) + assert train_size + val_size + test_size <= dataset_size + + indices = list(range(dataset_size)) + np.random.shuffle(indices) + print(f'number of train set: {len(indices[:train_size])}') + print(f'number of val set: {len(indices[train_size:train_size + val_size])}') + print(f'number of test set: {len(indices[train_size + val_size:train_size + val_size + test_size])}') + train_sampler = SubsetRandomSampler(indices[:train_size]) + val_sampler = SubsetRandomSampler(indices[train_size:train_size + val_size]) + test_sampler = SubsetRandomSampler(indices[train_size + val_size:train_size + val_size + test_size]) + train_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=train_sampler, + collate_fn=Collater(self.if_lcmp)) + val_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=val_sampler, + collate_fn=Collater(self.if_lcmp)) + test_loader = DataLoader(dataset, batch_size=self.config.getint('hyperparameter', 'batch_size'), + shuffle=False, sampler=test_sampler, + collate_fn=Collater(self.if_lcmp)) + + if self.config.getboolean('basic', 'statistics'): + sample_label = torch.cat([dataset[i].label for i in range(len(dataset))]) + sample_mask = torch.cat([dataset[i].mask for i in range(len(dataset))]) + mean_value = abs(sample_label).sum(dim=0) / sample_mask.sum(dim=0) + import matplotlib.pyplot as plt + len_matrix = int(sqrt(self.out_fea_len)) + if len_matrix ** 2 != self.out_fea_len: + raise ValueError + mean_value = mean_value.reshape(len_matrix, len_matrix) + im = plt.imshow(mean_value, cmap='Blues') + plt.colorbar(im) + plt.xticks(range(len_matrix), range(len_matrix)) + plt.yticks(range(len_matrix), range(len_matrix)) + plt.xlabel(r'Orbital $\beta$') + plt.ylabel(r'Orbital $\alpha$') + plt.title(r'Mean of abs($H^\prime_{i\alpha, j\beta}$)') + plt.tight_layout() + plt.savefig(os.path.join(self.config.get('basic', 'save_dir'), 'mean.png'), dpi=800) + np.savetxt(os.path.join(self.config.get('basic', 'save_dir'), 'mean.dat'), mean_value.numpy()) + + print(f"The statistical results are saved to {os.path.join(self.config.get('basic', 'save_dir'), 'mean.dat')}") + + normalizer = self.config.getboolean('basic', 'normalizer') + boxcox = self.config.getboolean('basic', 'boxcox') + if normalizer == False and boxcox == False: + transform = Transform() + else: + sample_label = torch.cat([dataset[i].label for i in range(len(dataset))]) + sample_mask = torch.cat([dataset[i].mask for i in range(len(dataset))]) + transform = Transform(sample_label, mask=sample_mask, normalizer=normalizer, boxcox=boxcox) + print(transform.state_dict()) + + return train_loader, val_loader, test_loader, transform + + def make_mask(self, dataset): + dataset_mask = [] + for data in dataset: + if self.target == 'hamiltonian' or self.target == 'phiVdphi' or self.target == 'density_matrix': + Oij_value = data.term_real + if data.term_real is not None: + if_only_rc = False + else: + if_only_rc = True + elif self.target == 'O_ij': + if self.O_component == 'H_minimum': + Oij_value = data.rvdee + data.rvxc + elif self.O_component == 'H_minimum_withNA': + Oij_value = data.rvna + data.rvdee + data.rvxc + elif self.O_component == 'H': + Oij_value = data.rh + elif self.O_component == 'Rho': + Oij_value = data.rdm + else: + raise ValueError(f'Unknown O_component: {self.O_component}') + if_only_rc = False + else: + raise ValueError(f'Unknown target: {self.target}') + if if_only_rc == False: + if not torch.all(data.term_mask): + raise NotImplementedError("Not yet have support for graph radius including hopping without calculation") + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + out_fea_len = self.num_orbital * 8 + else: + if self.target == 'phiVdphi': + out_fea_len = self.num_orbital * 3 + else: + out_fea_len = self.num_orbital + mask = torch.zeros(data.edge_attr.shape[0], out_fea_len, dtype=torch.int8) + label = torch.zeros(data.edge_attr.shape[0], out_fea_len, dtype=torch.get_default_dtype()) + + atomic_number_edge_i = self.index_to_Z[data.x[data.edge_index[0]]] + atomic_number_edge_j = self.index_to_Z[data.x[data.edge_index[1]]] + + for index_out, orbital_dict in enumerate(self.orbital): + for N_M_str, a_b in orbital_dict.items(): + # N_M, a_b means: H_{ia, jb} when the atomic number of atom i is N and the atomic number of atom j is M + condition_atomic_number_i, condition_atomic_number_j = map(lambda x: int(x), N_M_str.split()) + condition_orbital_i, condition_orbital_j = a_b + + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError("Not yet have support for phiVdphi") + else: + mask[:, 8 * index_out:8 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + )[:, None].repeat(1, 8) + else: + if self.target == 'phiVdphi': + mask[:, 3 * index_out:3 * (index_out + 1)] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + )[:, None].repeat(1, 3) + else: + mask[:, index_out] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + 1, + 0 + ) + + if if_only_rc == False: + if self.spinful: + if self.target == 'phiVdphi': + raise NotImplementedError + else: + label[:, 8 * index_out:8 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j].t(), + torch.zeros(8, data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ).t() + else: + if self.target == 'phiVdphi': + label[:, 3 * index_out:3 * (index_out + 1)] = torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j].t(), + torch.zeros(3, data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ).t() + else: + label[:, index_out] += torch.where( + (atomic_number_edge_i == condition_atomic_number_i) + & (atomic_number_edge_j == condition_atomic_number_j), + Oij_value[:, condition_orbital_i, condition_orbital_j], + torch.zeros(data.edge_attr.shape[0], dtype=torch.get_default_dtype()) + ) + assert len(torch.where((mask != 1) & (mask != 0))[0]) == 0 + mask = mask.bool() + data.mask = mask + del data.term_mask + if if_only_rc == False: + data.label = label + if self.target == 'hamiltonian' or self.target == 'density_matrix': + del data.term_real + elif self.target == 'O_ij': + del data.rh + del data.rdm + del data.rvdee + del data.rvxc + del data.rvna + dataset_mask.append(data) + return dataset_mask + + def train(self, train_loader, val_loader, test_loader): + begin_time = time.time() + self.best_val_loss = 1e10 + if self.config.getboolean('train', 'revert_then_decay'): + lr_step = 0 + + revert_decay_epoch = json.loads(self.config.get('train', 'revert_decay_epoch')) + revert_decay_gamma = json.loads(self.config.get('train', 'revert_decay_gamma')) + assert len(revert_decay_epoch) == len(revert_decay_gamma) + lr_step_num = len(revert_decay_epoch) + + try: + for epoch in range(self.config.getint('train', 'epochs')): + if self.config.getboolean('train', 'switch_sgd') and epoch == self.config.getint('train', 'switch_sgd_epoch'): + model_parameters = filter(lambda p: p.requires_grad, self.model.parameters()) + self.optimizer = optim.SGD(model_parameters, lr=self.config.getfloat('train', 'switch_sgd_lr')) + print(f"Switch to sgd (epoch: {epoch})") + + learning_rate = self.optimizer.param_groups[0]['lr'] + if self.if_tensorboard: + self.tb_writer.add_scalar('Learning rate', learning_rate, global_step=epoch) + + # train + train_losses = self.kernel_fn(train_loader, 'TRAIN') + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Train loss': train_losses.avg}, global_step=epoch) + + # val + with torch.no_grad(): + val_losses = self.kernel_fn(val_loader, 'VAL') + if val_losses.avg > self.config.getfloat('train', 'revert_threshold') * self.best_val_loss: + print(f'Epoch #{epoch:01d} \t| ' + f'Learning rate: {learning_rate:0.2e} \t| ' + f'Epoch time: {time.time() - begin_time:.2f} \t| ' + f'Train loss: {train_losses.avg:.8f} \t| ' + f'Val loss: {val_losses.avg:.8f} \t| ' + f'Best val loss: {self.best_val_loss:.8f}.' + ) + best_checkpoint = torch.load(os.path.join(self.config.get('basic', 'save_dir'), 'best_state_dict.pkl')) + self.model.load_state_dict(best_checkpoint['state_dict']) + self.optimizer.load_state_dict(best_checkpoint['optimizer_state_dict']) + if self.config.getboolean('train', 'revert_then_decay'): + if lr_step < lr_step_num: + for param_group in self.optimizer.param_groups: + param_group['lr'] = learning_rate * revert_decay_gamma[lr_step] + lr_step += 1 + with torch.no_grad(): + val_losses = self.kernel_fn(val_loader, 'VAL') + print(f"Revert (threshold: {self.config.getfloat('train', 'revert_threshold')}) to epoch {best_checkpoint['epoch']} \t| Val loss: {val_losses.avg:.8f}") + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Validation loss': val_losses.avg}, global_step=epoch) + + if self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + self.scheduler.step() + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler.step(val_losses.avg) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler.step() + continue + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Validation loss': val_losses.avg}, global_step=epoch) + + if self.config.getboolean('train', 'revert_then_decay'): + if lr_step < lr_step_num and epoch >= revert_decay_epoch[lr_step]: + for param_group in self.optimizer.param_groups: + param_group['lr'] *= revert_decay_gamma[lr_step] + lr_step += 1 + + is_best = val_losses.avg < self.best_val_loss + self.best_val_loss = min(val_losses.avg, self.best_val_loss) + + save_complete = False + while not save_complete: + try: + save_model({ + 'epoch': epoch + 1, + 'optimizer_state_dict': self.optimizer.state_dict(), + 'best_val_loss': self.best_val_loss, + 'spinful': self.spinful, + 'Z_to_index': self.Z_to_index, + 'index_to_Z': self.index_to_Z, + }, {'model': self.model}, {'state_dict': self.model.state_dict()}, + path=self.config.get('basic', 'save_dir'), is_best=is_best) + save_complete = True + except KeyboardInterrupt: + print('\nKeyboardInterrupt while saving model to disk') + + if self.config.get('hyperparameter', 'lr_scheduler') == 'MultiStepLR': + self.scheduler.step() + elif self.config.get('hyperparameter', 'lr_scheduler') == 'ReduceLROnPlateau': + self.scheduler.step(val_losses.avg) + elif self.config.get('hyperparameter', 'lr_scheduler') == 'CyclicLR': + self.scheduler.step() + + print(f'Epoch #{epoch:01d} \t| ' + f'Learning rate: {learning_rate:0.2e} \t| ' + f'Epoch time: {time.time() - begin_time:.2f} \t| ' + f'Train loss: {train_losses.avg:.8f} \t| ' + f'Val loss: {val_losses.avg:.8f} \t| ' + f'Best val loss: {self.best_val_loss:.8f}.' + ) + + if val_losses.avg < self.config.getfloat('train', 'early_stopping_loss'): + print(f"Early stopping because the target accuracy (validation loss < {self.config.getfloat('train', 'early_stopping_loss')}) is achieved at eopch #{epoch:01d}") + break + if epoch > self.early_stopping_loss_epoch[1] and val_losses.avg < self.early_stopping_loss_epoch[0]: + print(f"Early stopping because the target accuracy (validation loss < {self.early_stopping_loss_epoch[0]} and epoch > {self.early_stopping_loss_epoch[1]}) is achieved at eopch #{epoch:01d}") + break + + begin_time = time.time() + except KeyboardInterrupt: + print('\nKeyboardInterrupt') + + print('---------Evaluate Model on Test Set---------------') + best_checkpoint = torch.load(os.path.join(self.config.get('basic', 'save_dir'), 'best_state_dict.pkl')) + self.model.load_state_dict(best_checkpoint['state_dict']) + print("=> load best checkpoint (epoch {})".format(best_checkpoint['epoch'])) + with torch.no_grad(): + test_csv_name = 'test_results.csv' + train_csv_name = 'train_results.csv' + val_csv_name = 'val_results.csv' + + if self.config.getboolean('basic', 'save_csv'): + tmp = 'TEST' + else: + tmp = 'VAL' + test_losses = self.kernel_fn(test_loader, tmp, test_csv_name, output_E=True) + print(f'Test loss: {test_losses.avg:.8f}.') + if self.if_tensorboard: + self.tb_writer.add_scalars('loss', {'Test loss': test_losses.avg}, global_step=epoch) + test_losses = self.kernel_fn(train_loader, tmp, train_csv_name, output_E=True) + print(f'Train loss: {test_losses.avg:.8f}.') + test_losses = self.kernel_fn(val_loader, tmp, val_csv_name, output_E=True) + print(f'Val loss: {test_losses.avg:.8f}.') + + def predict(self, hamiltonian_dirs): + raise NotImplementedError + + def kernel_fn(self, loader, task: str, save_name=None, output_E=False): + assert task in ['TRAIN', 'VAL', 'TEST'] + + losses = LossRecord() + if task == 'TRAIN': + self.model.train() + else: + self.model.eval() + if task == 'TEST': + assert save_name != None + if self.target == "E_i" or self.target == "E_ij": + test_targets = [] + test_preds = [] + test_ids = [] + test_atom_ids = [] + test_atomic_numbers = [] + else: + test_targets = [] + test_preds = [] + test_ids = [] + test_atom_ids = [] + test_atomic_numbers = [] + test_edge_infos = [] + + if task != 'TRAIN' and (self.out_fea_len != 1): + losses_each_out = [LossRecord() for _ in range(self.out_fea_len)] + for step, batch_tuple in enumerate(loader): + if self.if_lcmp: + batch, subgraph = batch_tuple + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device), + sub_atom_idx.to(self.device), + sub_edge_idx.to(self.device), + sub_edge_ang.to(self.device), + sub_index.to(self.device) + ) + else: + batch = batch_tuple + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device) + ) + if self.target == 'E_ij': + if self.energy_component == 'E_ij': + label_non_onsite = batch.E_ij.to(self.device) + label_onsite = batch.onsite_E_ij.to(self.device) + elif self.energy_component == 'summation': + label_non_onsite = batch.E_delta_ee_ij.to(self.device) + batch.E_xc_ij.to(self.device) + label_onsite = batch.onsite_E_delta_ee_ij.to(self.device) + batch.onsite_E_xc_ij.to(self.device) + elif self.energy_component == 'delta_ee': + label_non_onsite = batch.E_delta_ee_ij.to(self.device) + label_onsite = batch.onsite_E_delta_ee_ij.to(self.device) + elif self.energy_component == 'xc': + label_non_onsite = batch.E_xc_ij.to(self.device) + label_onsite = batch.onsite_E_xc_ij.to(self.device) + elif self.energy_component == 'both': + raise NotImplementedError + output_onsite, output_non_onsite = output + if self.retain_edge_fea is False: + output_non_onsite = output_non_onsite * 0 + + elif self.target == 'E_i': + label = batch.E_i.to(self.device) + output = output.reshape(label.shape) + else: + label = batch.label.to(self.device) + output = output.reshape(label.shape) + + if self.target == 'E_i': + loss = self.criterion(output, label) + elif self.target == 'E_ij': + loss_Eij = self.criterion(torch.cat([output_onsite, output_non_onsite], dim=0), + torch.cat([label_onsite, label_non_onsite], dim=0)) + output_non_onsite_Ei = scatter_add(output_non_onsite, batch.edge_index.to(self.device)[0, :], dim=0) + label_non_onsite_Ei = scatter_add(label_non_onsite, batch.edge_index.to(self.device)[0, :], dim=0) + output_Ei = output_non_onsite_Ei + output_onsite + label_Ei = label_non_onsite_Ei + label_onsite + loss_Ei = self.criterion(output_Ei, label_Ei) + loss_Etot = self.criterion(scatter_add(output_Ei, batch.batch.to(self.device), dim=0), + scatter_add(label_Ei, batch.batch.to(self.device), dim=0)) + loss = loss_Eij * self.lambda_Eij + loss_Ei * self.lambda_Ei + loss_Etot * self.lambda_Etot + else: + if self.criterion_name == 'MaskMSELoss': + mask = batch.mask.to(self.device) + loss = self.criterion(output, label, mask) + else: + raise ValueError(f'Unknown criterion: {self.criterion_name}') + if task == 'TRAIN': + if self.config.get('hyperparameter', 'optimizer') == 'lbfgs': + def closure(): + self.optimizer.zero_grad() + if self.if_lcmp: + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device), + sub_atom_idx.to(self.device), + sub_edge_idx.to(self.device), + sub_edge_ang.to(self.device), + sub_index.to(self.device) + ) + else: + output = self.model( + batch.x.to(self.device), + batch.edge_index.to(self.device), + batch.edge_attr.to(self.device), + batch.batch.to(self.device) + ) + loss = self.criterion(output, label.to(self.device), mask) + loss.backward() + return loss + + self.optimizer.step(closure) + else: + self.optimizer.zero_grad() + loss.backward() + if self.config.getboolean('train', 'clip_grad'): + clip_grad_norm_(self.model.parameters(), self.config.getfloat('train', 'clip_grad_value')) + self.optimizer.step() + + if self.target == "E_i" or self.target == "E_ij": + losses.update(loss.item(), batch.num_nodes) + else: + if self.criterion_name == 'MaskMSELoss': + losses.update(loss.item(), mask.sum()) + if task != 'TRAIN' and self.out_fea_len != 1: + if self.criterion_name == 'MaskMSELoss': + se_each_out = torch.pow(output - label.to(self.device), 2) + for index_out, losses_each_out_for in enumerate(losses_each_out): + count = mask[:, index_out].sum().item() + if count == 0: + losses_each_out_for.update(-1, 1) + else: + losses_each_out_for.update( + torch.masked_select(se_each_out[:, index_out], mask[:, index_out]).mean().item(), + count + ) + if task == 'TEST': + if self.target == "E_ij": + test_targets += torch.squeeze(label_Ei.detach().cpu()).tolist() + test_preds += torch.squeeze(output_Ei.detach().cpu()).tolist() + test_ids += np.array(batch.stru_id)[torch.squeeze(batch.batch).numpy()].tolist() + test_atom_ids += torch.squeeze( + torch.tensor(range(batch.num_nodes)) - torch.tensor(batch.__slices__['x'])[ + batch.batch]).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x]).tolist() + elif self.target == "E_i": + test_targets = torch.squeeze(label.detach().cpu()).tolist() + test_preds = torch.squeeze(output.detach().cpu()).tolist() + test_ids = np.array(batch.stru_id)[torch.squeeze(batch.batch).numpy()].tolist() + test_atom_ids += torch.squeeze(torch.tensor(range(batch.num_nodes)) - torch.tensor(batch.__slices__['x'])[batch.batch]).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x]).tolist() + else: + edge_stru_index = torch.squeeze(batch.batch[batch.edge_index[0]]).numpy() + edge_slices = torch.tensor(batch.__slices__['x'])[edge_stru_index].view(-1, 1) + test_preds += torch.squeeze(output.detach().cpu()).tolist() + test_targets += torch.squeeze(label.detach().cpu()).tolist() + test_ids += np.array(batch.stru_id)[edge_stru_index].tolist() + test_atom_ids += torch.squeeze(batch.edge_index.T - edge_slices).tolist() + test_atomic_numbers += torch.squeeze(self.index_to_Z[batch.x[batch.edge_index.T]]).tolist() + test_edge_infos += torch.squeeze(batch.edge_attr[:, :7].detach().cpu()).tolist() + if output_E is True: + if self.target == 'E_ij': + output_non_onsite_Ei = scatter_add(output_non_onsite, batch.edge_index.to(self.device)[1, :], dim=0) + label_non_onsite_Ei = scatter_add(label_non_onsite, batch.edge_index.to(self.device)[1, :], dim=0) + output_Ei = output_non_onsite_Ei + output_onsite + label_Ei = label_non_onsite_Ei + label_onsite + Etot_error = abs(scatter_add(output_Ei, batch.batch.to(self.device), dim=0) + - scatter_add(label_Ei, batch.batch.to(self.device), dim=0)).reshape(-1).tolist() + for test_stru_id, test_error in zip(batch.stru_id, Etot_error): + print(f'{test_stru_id}: {test_error * 1000:.2f} meV / unit_cell') + elif self.target == 'E_i': + Etot_error = abs(scatter_add(output, batch.batch.to(self.device), dim=0) + - scatter_add(label, batch.batch.to(self.device), dim=0)).reshape(-1).tolist() + for test_stru_id, test_error in zip(batch.stru_id, Etot_error): + print(f'{test_stru_id}: {test_error * 1000:.2f} meV / unit_cell') + + if task != 'TRAIN' and (self.out_fea_len != 1): + print('%s loss each out:' % task) + loss_list = list(map(lambda x: f'{x.avg:0.1e}', losses_each_out)) + print('[' + ', '.join(loss_list) + ']') + loss_list = list(map(lambda x: x.avg, losses_each_out)) + print(f'max orbital: {max(loss_list):0.1e} (0-based index: {np.argmax(loss_list)})') + if task == 'TEST': + with open(os.path.join(self.config.get('basic', 'save_dir'), save_name), 'w', newline='') as f: + writer = csv.writer(f) + if self.target == "E_i" or self.target == "E_ij": + writer.writerow(['stru_id', 'atom_id', 'atomic_number'] + + ['target'] * self.out_fea_len + ['pred'] * self.out_fea_len) + for stru_id, atom_id, atomic_number, target, pred in zip(test_ids, test_atom_ids, + test_atomic_numbers, + test_targets, test_preds): + if self.out_fea_len == 1: + writer.writerow((stru_id, atom_id, atomic_number, target, pred)) + else: + writer.writerow((stru_id, atom_id, atomic_number, *target, *pred)) + + else: + writer.writerow(['stru_id', 'atom_id', 'atomic_number', 'dist', 'atom1_x', 'atom1_y', 'atom1_z', + 'atom2_x', 'atom2_y', 'atom2_z'] + + ['target'] * self.out_fea_len + ['pred'] * self.out_fea_len) + for stru_id, atom_id, atomic_number, edge_info, target, pred in zip(test_ids, test_atom_ids, + test_atomic_numbers, + test_edge_infos, test_targets, + test_preds): + if self.out_fea_len == 1: + writer.writerow((stru_id, atom_id, atomic_number, *edge_info, target, pred)) + else: + writer.writerow((stru_id, atom_id, atomic_number, *edge_info, *target, *pred)) + return losses diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py new file mode 100644 index 0000000000000000000000000000000000000000..3c709eaefeed241cefbf658e04c716e3c9b36231 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/model.py @@ -0,0 +1,676 @@ +import os +from typing import Union, Tuple +from math import ceil, sqrt + +import torch +from torch import nn +import torch.nn.functional as F +from torch_geometric.nn.conv import MessagePassing +from torch_geometric.nn.norm import LayerNorm, PairNorm, InstanceNorm +from torch_geometric.typing import PairTensor, Adj, OptTensor, Size +from torch_geometric.nn.inits import glorot, zeros +from torch_geometric.utils import softmax +from torch_geometric.nn.models.dimenet import BesselBasisLayer +from torch_scatter import scatter_add, scatter +import numpy as np +from scipy.special import comb + +from .from_se3_transformer import SphericalHarmonics +from .from_schnetpack import GaussianBasis +from .from_PyG_future import GraphNorm, DiffGroupNorm +from .from_HermNet import RBF, cosine_cutoff, ShiftedSoftplus, _eps + + +class ExpBernsteinBasis(nn.Module): + def __init__(self, K, gamma, cutoff, trainable=True): + super(ExpBernsteinBasis, self).__init__() + self.K = K + if trainable: + self.gamma = nn.Parameter(torch.tensor(gamma)) + else: + self.gamma = torch.tensor(gamma) + self.register_buffer('cutoff', torch.tensor(cutoff)) + self.register_buffer('comb_k', torch.Tensor(comb(K - 1, np.arange(K)))) + + def forward(self, distances): + f_zero = torch.zeros_like(distances) + f_cut = torch.where(distances < self.cutoff, torch.exp( + -(distances ** 2) / (self.cutoff ** 2 - distances ** 2)), f_zero) + x = torch.exp(-self.gamma * distances) + out = [] + for k in range(self.K): + out.append((x ** k) * ((1 - x) ** (self.K - 1 - k))) + out = torch.stack(out, dim=-1) + out = out * self.comb_k[None, :] * f_cut[:, None] + return out + + +def get_spherical_from_cartesian(cartesian, cartesian_x=1, cartesian_y=2, cartesian_z=0): + spherical = torch.zeros_like(cartesian[..., 0:2]) + r_xy = cartesian[..., cartesian_x] ** 2 + cartesian[..., cartesian_y] ** 2 + spherical[..., 0] = torch.atan2(torch.sqrt(r_xy), cartesian[..., cartesian_z]) + spherical[..., 1] = torch.atan2(cartesian[..., cartesian_y], cartesian[..., cartesian_x]) + return spherical + + +class SphericalHarmonicsBasis(nn.Module): + def __init__(self, num_l=5): + super(SphericalHarmonicsBasis, self).__init__() + self.num_l = num_l + + def forward(self, edge_attr): + r_vec = edge_attr[:, 1:4] - edge_attr[:, 4:7] + r_vec_sp = get_spherical_from_cartesian(r_vec) + sph_harm_func = SphericalHarmonics() + + angular_expansion = [] + for l in range(self.num_l): + angular_expansion.append(sph_harm_func.get(l, r_vec_sp[:, 0], r_vec_sp[:, 1])) + angular_expansion = torch.cat(angular_expansion, dim=-1) + + return angular_expansion + + +""" +The class CGConv below is extended from "https://github.com/rusty1s/pytorch_geometric", which has the MIT License below + +--------------------------------------------------------------------------- +Copyright (c) 2020 Matthias Fey + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. +""" +class CGConv(MessagePassing): + def __init__(self, channels: Union[int, Tuple[int, int]], dim: int = 0, + aggr: str = 'add', normalization: str = None, + bias: bool = True, if_exp: bool = False, **kwargs): + super(CGConv, self).__init__(aggr=aggr, flow="source_to_target", **kwargs) + self.channels = channels + self.dim = dim + self.normalization = normalization + self.if_exp = if_exp + + if isinstance(channels, int): + channels = (channels, channels) + + self.lin_f = nn.Linear(sum(channels) + dim, channels[1], bias=bias) + self.lin_s = nn.Linear(sum(channels) + dim, channels[1], bias=bias) + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(channels[1], track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(channels[1]) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(channels[1]) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(channels[1]) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(channels[1]) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(channels[1], 128) + elif self.normalization is None: + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + self.reset_parameters() + + def reset_parameters(self): + self.lin_f.reset_parameters() + self.lin_s.reset_parameters() + if self.normalization == 'BatchNorm': + self.bn.reset_parameters() + + def forward(self, x: Union[torch.Tensor, PairTensor], edge_index: Adj, + edge_attr: OptTensor, batch, distance, size: Size = None) -> torch.Tensor: + """""" + if isinstance(x, torch.Tensor): + x: PairTensor = (x, x) + + # propagate_type: (x: PairTensor, edge_attr: OptTensor) + out = self.propagate(edge_index, x=x, edge_attr=edge_attr, distance=distance, size=size) + if self.normalization == 'BatchNorm': + out = self.bn(out) + elif self.normalization == 'LayerNorm': + out = self.ln(out, batch) + elif self.normalization == 'PairNorm': + out = self.pn(out, batch) + elif self.normalization == 'InstanceNorm': + out = self.instance_norm(out, batch) + elif self.normalization == 'GraphNorm': + out = self.gn(out, batch) + elif self.normalization == 'DiffGroupNorm': + out = self.group_norm(out) + out += x[1] + return out + + def message(self, x_i, x_j, edge_attr: OptTensor, distance) -> torch.Tensor: + z = torch.cat([x_i, x_j, edge_attr], dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance ** n / sigma ** n / 2).view(-1, 1) + return out + + def __repr__(self): + return '{}({}, dim={})'.format(self.__class__.__name__, self.channels, self.dim) + + +class GAT_Crystal(MessagePassing): + def __init__(self, in_features, out_features, edge_dim, heads, concat=False, normalization: str = None, + dropout=0, bias=True, **kwargs): + super(GAT_Crystal, self).__init__(node_dim=0, aggr='add', flow='target_to_source', **kwargs) + self.in_features = in_features + self.out_features = out_features + self.heads = heads + self.concat = concat + self.dropout = dropout + self.neg_slope = 0.2 + self.prelu = nn.PReLU() + self.bn1 = nn.BatchNorm1d(heads) + self.W = nn.Parameter(torch.Tensor(in_features + edge_dim, heads * out_features)) + self.att = nn.Parameter(torch.Tensor(1, heads, 2 * out_features)) + + if bias and concat: + self.bias = nn.Parameter(torch.Tensor(heads * out_features)) + elif bias and not concat: + self.bias = nn.Parameter(torch.Tensor(out_features)) + else: + self.register_parameter('bias', None) + + self.normalization = normalization + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(out_features, track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(out_features) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(out_features) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(out_features) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(out_features) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(out_features, 128) + elif self.normalization is None: + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + self.reset_parameters() + + def reset_parameters(self): + glorot(self.W) + glorot(self.att) + zeros(self.bias) + + def forward(self, x, edge_index, edge_attr, batch, distance): + out = self.propagate(edge_index, x=x, edge_attr=edge_attr) + + if self.normalization == 'BatchNorm': + out = self.bn(out) + elif self.normalization == 'LayerNorm': + out = self.ln(out, batch) + elif self.normalization == 'PairNorm': + out = self.pn(out, batch) + elif self.normalization == 'InstanceNorm': + out = self.instance_norm(out, batch) + elif self.normalization == 'GraphNorm': + out = self.gn(out, batch) + elif self.normalization == 'DiffGroupNorm': + out = self.group_norm(out) + return out + + def message(self, edge_index_i, x_i, x_j, size_i, index, ptr: OptTensor, edge_attr): + x_i = torch.cat([x_i, edge_attr], dim=-1) + x_j = torch.cat([x_j, edge_attr], dim=-1) + + x_i = F.softplus(torch.matmul(x_i, self.W)) + x_j = F.softplus(torch.matmul(x_j, self.W)) + x_i = x_i.view(-1, self.heads, self.out_features) + x_j = x_j.view(-1, self.heads, self.out_features) + + alpha = F.softplus((torch.cat([x_i, x_j], dim=-1) * self.att).sum(dim=-1)) + alpha = F.softplus(self.bn1(alpha)) + + alpha = softmax(alpha, index, ptr, size_i) + + alpha = F.dropout(alpha, p=self.dropout, training=self.training) + + return x_j * alpha.view(-1, self.heads, 1) + + def update(self, aggr_out, x): + if self.concat is True: + aggr_out = aggr_out.view(-1, self.heads * self.out_features) + else: + aggr_out = aggr_out.mean(dim=1) + if self.bias is not None: aggr_out = aggr_out + self.bias + return aggr_out + + +class PaninnNodeFea(): + def __init__(self, node_fea_s, node_fea_v=None): + self.node_fea_s = node_fea_s + if node_fea_v == None: + self.node_fea_v = torch.zeros(node_fea_s.shape[0], node_fea_s.shape[1], 3, dtype=node_fea_s.dtype, + device=node_fea_s.device) + else: + self.node_fea_v = node_fea_v + + def __add__(self, other): + return PaninnNodeFea(self.node_fea_s + other.node_fea_s, self.node_fea_v + other.node_fea_v) + + +class PAINN(nn.Module): + def __init__(self, in_features, edge_dim, rc: float, l: int, normalization): + super(PAINN, self).__init__() + self.ms1 = nn.Linear(in_features, in_features) + self.ssp = ShiftedSoftplus() + self.ms2 = nn.Linear(in_features, in_features * 3) + + self.rbf = RBF(rc, l) + self.mv = nn.Linear(l, in_features * 3) + self.fc = cosine_cutoff(rc) + + self.us1 = nn.Linear(in_features * 2, in_features) + self.us2 = nn.Linear(in_features, in_features * 3) + + self.normalization = normalization + if self.normalization == 'BatchNorm': + self.bn = nn.BatchNorm1d(in_features, track_running_stats=True) + elif self.normalization == 'LayerNorm': + self.ln = LayerNorm(in_features) + elif self.normalization == 'PairNorm': + self.pn = PairNorm(in_features) + elif self.normalization == 'InstanceNorm': + self.instance_norm = InstanceNorm(in_features) + elif self.normalization == 'GraphNorm': + self.gn = GraphNorm(in_features) + elif self.normalization == 'DiffGroupNorm': + self.group_norm = DiffGroupNorm(in_features, 128) + elif self.normalization is None or self.normalization == 'None': + pass + else: + raise ValueError('Unknown normalization function: {}'.format(normalization)) + + def forward(self, x: Union[torch.Tensor, PairTensor], edge_index: Adj, + edge_attr: OptTensor, batch, edge_vec) -> torch.Tensor: + r = torch.sqrt((edge_vec ** 2).sum(dim=-1) + _eps).unsqueeze(-1) + sj = x.node_fea_s[edge_index[1, :]] + vj = x.node_fea_v[edge_index[1, :]] + + phi = self.ms2(self.ssp(self.ms1(sj))) + w = self.fc(r) * self.mv(self.rbf(r)) + v_, s_, r_ = torch.chunk(phi * w, 3, dim=-1) + + ds_update = s_ + dv_update = vj * v_.unsqueeze(-1) + r_.unsqueeze(-1) * (edge_vec / r).unsqueeze(1) + + ds = scatter(ds_update, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + dv = scatter(dv_update, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + x = x + PaninnNodeFea(ds, dv) + + sj = x.node_fea_s[edge_index[1, :]] + vj = x.node_fea_v[edge_index[1, :]] + norm = torch.sqrt((vj ** 2).sum(dim=-1) + _eps) + s = torch.cat([norm, sj], dim=-1) + sj = self.us2(self.ssp(self.us1(s))) + + uv = scatter(vj, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + norm = torch.sqrt((uv ** 2).sum(dim=-1) + _eps).unsqueeze(-1) + s_ = scatter(sj, edge_index[0], dim=0, dim_size=x.node_fea_s.shape[0], reduce='mean') + avv, asv, ass = torch.chunk(s_, 3, dim=-1) + + ds = ((uv / norm) ** 2).sum(dim=-1) * asv + ass + dv = uv * avv.unsqueeze(-1) + + if self.normalization == 'BatchNorm': + ds = self.bn(ds) + elif self.normalization == 'LayerNorm': + ds = self.ln(ds, batch) + elif self.normalization == 'PairNorm': + ds = self.pn(ds, batch) + elif self.normalization == 'InstanceNorm': + ds = self.instance_norm(ds, batch) + elif self.normalization == 'GraphNorm': + ds = self.gn(ds, batch) + elif self.normalization == 'DiffGroupNorm': + ds = self.group_norm(ds) + + x = x + PaninnNodeFea(ds, dv) + + return x + + +class MPLayer(nn.Module): + def __init__(self, in_atom_fea_len, in_edge_fea_len, out_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop, output_layer=False): + super(MPLayer, self).__init__() + if atom_update_net == 'CGConv': + self.cgconv = CGConv(channels=in_atom_fea_len, + dim=in_edge_fea_len, + aggr='add', + normalization=normalization, + if_exp=if_exp) + elif atom_update_net == 'GAT': + self.cgconv = GAT_Crystal( + in_features=in_atom_fea_len, + out_features=in_atom_fea_len, + edge_dim=in_edge_fea_len, + heads=3, + normalization=normalization + ) + elif atom_update_net == 'PAINN': + self.cgconv = PAINN( + in_features=in_atom_fea_len, + edge_dim=in_edge_fea_len, + rc=gauss_stop, + l=64, + normalization=normalization + ) + + self.if_edge_update = if_edge_update + self.atom_update_net = atom_update_net + if if_edge_update: + if output_layer: + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len), + ) + else: + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len), + nn.SiLU(), + ) + + def forward(self, atom_fea, edge_idx, edge_fea, batch, distance, edge_vec): + if self.atom_update_net == 'PAINN': + atom_fea = self.cgconv(atom_fea, edge_idx, edge_fea, batch, edge_vec) + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea = self.cgconv(atom_fea, edge_idx, edge_fea, batch, distance) + atom_fea_s = atom_fea + if self.if_edge_update: + row, col = edge_idx + edge_fea = self.e_lin(torch.cat([atom_fea_s[row], atom_fea_s[col], edge_fea], dim=-1)) + return atom_fea, edge_fea + else: + return atom_fea + + +class LCMPLayer(nn.Module): + def __init__(self, in_atom_fea_len, in_edge_fea_len, out_edge_fea_len, num_l, + normalization: str = None, bias: bool = True, if_exp: bool = False): + super(LCMPLayer, self).__init__() + self.in_atom_fea_len = in_atom_fea_len + self.normalization = normalization + self.if_exp = if_exp + + self.lin_f = nn.Linear(in_atom_fea_len * 2 + in_edge_fea_len, in_atom_fea_len, bias=bias) + self.lin_s = nn.Linear(in_atom_fea_len * 2 + in_edge_fea_len, in_atom_fea_len, bias=bias) + self.bn = nn.BatchNorm1d(in_atom_fea_len, track_running_stats=True) + + self.e_lin = nn.Sequential(nn.Linear(in_edge_fea_len + in_atom_fea_len * 2 - num_l ** 2, 128), + nn.SiLU(), + nn.Linear(128, out_edge_fea_len) + ) + self.reset_parameters() + + def reset_parameters(self): + self.lin_f.reset_parameters() + self.lin_s.reset_parameters() + if self.normalization == 'BatchNorm': + self.bn.reset_parameters() + + def forward(self, atom_fea, edge_fea, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron): + if huge_structure: + sub_graph_batch_num = 8 + + sub_graph_num = sub_atom_idx.shape[0] + sub_graph_batch_size = ceil(sub_graph_num / sub_graph_batch_num) + + num_edge = edge_fea.shape[0] + vf_update = torch.zeros((num_edge * 2, self.in_atom_fea_len)).type(torch.get_default_dtype()).to(atom_fea.device) + for sub_graph_batch_index in range(sub_graph_batch_num): + if sub_graph_batch_index == sub_graph_batch_num - 1: + sub_graph_idx = slice(sub_graph_batch_size * sub_graph_batch_index, sub_graph_num) + else: + sub_graph_idx = slice(sub_graph_batch_size * sub_graph_batch_index, + sub_graph_batch_size * (sub_graph_batch_index + 1)) + + sub_atom_idx_batch = sub_atom_idx[sub_graph_idx] + sub_edge_idx_batch = sub_edge_idx[sub_graph_idx] + sub_edge_ang_batch = sub_edge_ang[sub_graph_idx] + sub_index_batch = sub_index[sub_graph_idx] + + z = torch.cat([atom_fea[sub_atom_idx_batch][:, 0, :], atom_fea[sub_atom_idx_batch][:, 1, :], + edge_fea[sub_edge_idx_batch], sub_edge_ang_batch], dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance[sub_edge_idx_batch] ** n / sigma ** n / 2).view(-1, 1) + + vf_update += scatter_add(out, sub_index_batch, dim=0, dim_size=num_edge * 2) + + if self.normalization == 'BatchNorm': + vf_update = self.bn(vf_update) + vf_update = vf_update.reshape(num_edge, 2, -1) + if output_final_layer_neuron != '': + final_layer_neuron = torch.cat([vf_update[:, 0, :], vf_update[:, 1, :], edge_fea], + dim=-1).detach().cpu().numpy() + np.save(os.path.join(output_final_layer_neuron, 'final_layer_neuron.npy'), final_layer_neuron) + out = self.e_lin(torch.cat([vf_update[:, 0, :], vf_update[:, 1, :], edge_fea], dim=-1)) + + return out + + num_edge = edge_fea.shape[0] + z = torch.cat( + [atom_fea[sub_atom_idx][:, 0, :], atom_fea[sub_atom_idx][:, 1, :], edge_fea[sub_edge_idx], sub_edge_ang], + dim=-1) + out = self.lin_f(z).sigmoid() * F.softplus(self.lin_s(z)) + + if self.if_exp: + sigma = 3 + n = 2 + out = out * torch.exp(-distance[sub_edge_idx] ** n / sigma ** n / 2).view(-1, 1) + + out = scatter_add(out, sub_index, dim=0) + if self.normalization == 'BatchNorm': + out = self.bn(out) + out = out.reshape(num_edge, 2, -1) + if output_final_layer_neuron != '': + final_layer_neuron = torch.cat([out[:, 0, :], out[:, 1, :], edge_fea], dim=-1).detach().cpu().numpy() + np.save(os.path.join(output_final_layer_neuron, 'final_layer_neuron.npy'), final_layer_neuron) + out = self.e_lin(torch.cat([out[:, 0, :], out[:, 1, :], edge_fea], dim=-1)) + return out + + +class MultipleLinear(nn.Module): + def __init__(self, num_linear: int, in_fea_len: int, out_fea_len: int, bias: bool = True) -> None: + super(MultipleLinear, self).__init__() + self.num_linear = num_linear + self.out_fea_len = out_fea_len + self.weight = nn.Parameter(torch.Tensor(num_linear, in_fea_len, out_fea_len)) + if bias: + self.bias = nn.Parameter(torch.Tensor(num_linear, out_fea_len)) + else: + self.register_parameter('bias', None) + # self.ln = LayerNorm(num_linear * out_fea_len) + # self.gn = GraphNorm(out_fea_len) + self.reset_parameters() + + def reset_parameters(self) -> None: + nn.init.kaiming_uniform_(self.weight, a=sqrt(5)) + if self.bias is not None: + fan_in, _ = nn.init._calculate_fan_in_and_fan_out(self.weight) + bound = 1 / sqrt(fan_in) + nn.init.uniform_(self.bias, -bound, bound) + + def forward(self, input: torch.Tensor, batch_edge: torch.Tensor) -> torch.Tensor: + output = torch.matmul(input, self.weight) + + if self.bias is not None: + output += self.bias[:, None, :] + return output + + +class HGNN(nn.Module): + def __init__(self, num_species, in_atom_fea_len, in_edge_fea_len, num_orbital, + distance_expansion, gauss_stop, if_exp, if_MultipleLinear, if_edge_update, if_lcmp, + normalization, atom_update_net, separate_onsite, + trainable_gaussians, type_affine, num_l=5): + super(HGNN, self).__init__() + self.num_species = num_species + self.embed = nn.Embedding(num_species + 5, in_atom_fea_len) + + # pair-type aware affine + if type_affine: + self.type_affine = nn.Embedding( + num_species ** 2, 2, + _weight=torch.stack([torch.ones(num_species ** 2), torch.zeros(num_species ** 2)], dim=-1) + ) + else: + self.type_affine = None + + if if_edge_update or (if_edge_update is False and if_lcmp is False): + distance_expansion_len = in_edge_fea_len + else: + distance_expansion_len = in_edge_fea_len - num_l ** 2 + if distance_expansion == 'GaussianBasis': + self.distance_expansion = GaussianBasis( + 0.0, gauss_stop, distance_expansion_len, trainable=trainable_gaussians + ) + elif distance_expansion == 'BesselBasis': + self.distance_expansion = BesselBasisLayer(distance_expansion_len, gauss_stop, envelope_exponent=5) + elif distance_expansion == 'ExpBernsteinBasis': + self.distance_expansion = ExpBernsteinBasis(K=distance_expansion_len, gamma=0.5, cutoff=gauss_stop, + trainable=True) + else: + raise ValueError('Unknown distance expansion function: {}'.format(distance_expansion)) + + self.if_MultipleLinear = if_MultipleLinear + self.if_edge_update = if_edge_update + self.if_lcmp = if_lcmp + self.atom_update_net = atom_update_net + self.separate_onsite = separate_onsite + + if if_lcmp == True: + mp_output_edge_fea_len = in_edge_fea_len - num_l ** 2 + else: + assert if_MultipleLinear == False + mp_output_edge_fea_len = in_edge_fea_len + + if if_edge_update == True: + self.mp1 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp2 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp3 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp4 = MPLayer(in_atom_fea_len, in_edge_fea_len, in_edge_fea_len, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp5 = MPLayer(in_atom_fea_len, in_edge_fea_len, mp_output_edge_fea_len, if_exp, if_edge_update, + normalization, atom_update_net, gauss_stop) + else: + self.mp1 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp2 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp3 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp4 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + self.mp5 = MPLayer(in_atom_fea_len, distance_expansion_len, None, if_exp, if_edge_update, normalization, + atom_update_net, gauss_stop) + + if if_lcmp == True: + if self.if_MultipleLinear == True: + self.lcmp = LCMPLayer(in_atom_fea_len, in_edge_fea_len, 32, num_l, if_exp=if_exp) + self.multiple_linear1 = MultipleLinear(num_orbital, 32, 16) + self.multiple_linear2 = MultipleLinear(num_orbital, 16, 1) + else: + self.lcmp = LCMPLayer(in_atom_fea_len, in_edge_fea_len, num_orbital, num_l, if_exp=if_exp) + else: + self.mp_output = MPLayer(in_atom_fea_len, in_edge_fea_len, num_orbital, if_exp, if_edge_update=True, + normalization=normalization, atom_update_net=atom_update_net, + gauss_stop=gauss_stop, output_layer=True) + + + def forward(self, atom_attr, edge_idx, edge_attr, batch, + sub_atom_idx=None, sub_edge_idx=None, sub_edge_ang=None, sub_index=None, + huge_structure=False, output_final_layer_neuron=''): + batch_edge = batch[edge_idx[0]] + atom_fea0 = self.embed(atom_attr) + distance = edge_attr[:, 0] + edge_vec = edge_attr[:, 1:4] - edge_attr[:, 4:7] + if self.type_affine is None: + edge_fea0 = self.distance_expansion(distance) + else: + affine_coeff = self.type_affine(self.num_species * atom_attr[edge_idx[0]] + atom_attr[edge_idx[1]]) + edge_fea0 = self.distance_expansion(distance * affine_coeff[:, 0] + affine_coeff[:, 1]) + if self.atom_update_net == "PAINN": + atom_fea0 = PaninnNodeFea(atom_fea0) + + if self.if_edge_update == True: + atom_fea, edge_fea = self.mp1(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea, edge_fea = self.mp2(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + atom_fea0, edge_fea0 = atom_fea0 + atom_fea, edge_fea0 + edge_fea + atom_fea, edge_fea = self.mp3(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea, edge_fea = self.mp4(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + atom_fea0, edge_fea0 = atom_fea0 + atom_fea, edge_fea0 + edge_fea + atom_fea, edge_fea = self.mp5(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + + if self.if_lcmp == True: + if self.atom_update_net == 'PAINN': + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea_s = atom_fea + out = self.lcmp(atom_fea_s, edge_fea, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron) + else: + atom_fea, edge_fea = self.mp_output(atom_fea, edge_idx, edge_fea, batch, distance, edge_vec) + out = edge_fea + else: + atom_fea = self.mp1(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea = self.mp2(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea0 = atom_fea0 + atom_fea + atom_fea = self.mp3(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea = self.mp4(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + atom_fea0 = atom_fea0 + atom_fea + atom_fea = self.mp5(atom_fea0, edge_idx, edge_fea0, batch, distance, edge_vec) + + if self.atom_update_net == 'PAINN': + atom_fea_s = atom_fea.node_fea_s + else: + atom_fea_s = atom_fea + if self.if_lcmp == True: + out = self.lcmp(atom_fea_s, edge_fea0, sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index, distance, + huge_structure, output_final_layer_neuron) + else: + atom_fea, edge_fea = self.mp_output(atom_fea, edge_idx, edge_fea0, batch, distance, edge_vec) + out = edge_fea + + if self.if_MultipleLinear == True: + out = self.multiple_linear1(F.silu(out), batch_edge) + out = self.multiple_linear2(F.silu(out), batch_edge) + out = out.T + + return out diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..46467f369e4bb9d6a43440871d924e32b1d84c15 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py @@ -0,0 +1,4 @@ +from .openmx_parse import OijLoad, GetEEiEij, openmx_parse_overlap +from .get_rc import get_rc +from .abacus_get_data import abacus_parse +from .siesta_get_data import siesta_parse diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..eae50e6edc01ecc02d4e68ecfd398da0f79dd8dc Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/abacus_get_data.cpython-312.pyc 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a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..a6d829c5ebb08e9c557d13558d94835d9637bd6e Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/openmx_parse.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d7a8c3dbdd7ad2cfad7809cdf425e8bb11ef17c Binary files /dev/null and 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from running_scf.log +# 20220919: The suffix of the output sub-directories (OUT.suffix) can be set by ["basic"]["abacus_suffix"] keyword in preprocess.ini +# 20220920: Supporting cartesian coordinates in the log file +# 20231228: Supporting ABACUS v3.4 + +import os +import sys +import json +import re + +import numpy as np +from scipy.sparse import csr_matrix +from scipy.linalg import block_diag +import argparse +import h5py + + +Bohr2Ang = 0.529177249 +periodic_table = {'Ac': 89, 'Ag': 47, 'Al': 13, 'Am': 95, 'Ar': 18, 'As': 33, 'At': 85, 'Au': 79, 'B': 5, 'Ba': 56, + 'Be': 4, 'Bi': 83, 'Bk': 97, 'Br': 35, 'C': 6, 'Ca': 20, 'Cd': 48, 'Ce': 58, 'Cf': 98, 'Cl': 17, + 'Cm': 96, 'Co': 27, 'Cr': 24, 'Cs': 55, 'Cu': 29, 'Dy': 66, 'Er': 68, 'Es': 99, 'Eu': 63, 'F': 9, + 'Fe': 26, 'Fm': 100, 'Fr': 87, 'Ga': 31, 'Gd': 64, 'Ge': 32, 'H': 1, 'He': 2, 'Hf': 72, 'Hg': 80, + 'Ho': 67, 'I': 53, 'In': 49, 'Ir': 77, 'K': 19, 'Kr': 36, 'La': 57, 'Li': 3, 'Lr': 103, 'Lu': 71, + 'Md': 101, 'Mg': 12, 'Mn': 25, 'Mo': 42, 'N': 7, 'Na': 11, 'Nb': 41, 'Nd': 60, 'Ne': 10, 'Ni': 28, + 'No': 102, 'Np': 93, 'O': 8, 'Os': 76, 'P': 15, 'Pa': 91, 'Pb': 82, 'Pd': 46, 'Pm': 61, 'Po': 84, + 'Pr': 59, 'Pt': 78, 'Pu': 94, 'Ra': 88, 'Rb': 37, 'Re': 75, 'Rh': 45, 'Rn': 86, 'Ru': 44, 'S': 16, + 'Sb': 51, 'Sc': 21, 'Se': 34, 'Si': 14, 'Sm': 62, 'Sn': 50, 'Sr': 38, 'Ta': 73, 'Tb': 65, 'Tc': 43, + 'Te': 52, 'Th': 90, 'Ti': 22, 'Tl': 81, 'Tm': 69, 'U': 92, 'V': 23, 'W': 74, 'Xe': 54, 'Y': 39, + 'Yb': 70, 'Zn': 30, 'Zr': 40, 'Rf': 104, 'Db': 105, 'Sg': 106, 'Bh': 107, 'Hs': 108, 'Mt': 109, + 'Ds': 110, 'Rg': 111, 'Cn': 112, 'Nh': 113, 'Fl': 114, 'Mc': 115, 'Lv': 116, 'Ts': 117, 'Og': 118} + + +class OrbAbacus2DeepH: + def __init__(self): + self.Us_abacus2deeph = {} + self.Us_abacus2deeph[0] = np.eye(1) + self.Us_abacus2deeph[1] = np.eye(3)[[1, 2, 0]] + self.Us_abacus2deeph[2] = np.eye(5)[[0, 3, 4, 1, 2]] + self.Us_abacus2deeph[3] = np.eye(7)[[0, 1, 2, 3, 4, 5, 6]] + + minus_dict = { + 1: [0, 1], + 2: [3, 4], + 3: [1, 2, 5, 6], + } + for k, v in minus_dict.items(): + self.Us_abacus2deeph[k][v] *= -1 + + def get_U(self, l): + if l > 3: + raise NotImplementedError("Only support l = s, p, d, f") + return self.Us_abacus2deeph[l] + + def transform(self, mat, l_lefts, l_rights): + block_lefts = block_diag(*[self.get_U(l_left) for l_left in l_lefts]) + block_rights = block_diag(*[self.get_U(l_right) for l_right in l_rights]) + return block_lefts @ mat @ block_rights.T + +def abacus_parse(input_path, output_path, data_name, only_S=False, get_r=False): + input_path = os.path.abspath(input_path) + output_path = os.path.abspath(output_path) + os.makedirs(output_path, exist_ok=True) + + def find_target_line(f, target): + line = f.readline() + while line: + if target in line: + return line + line = f.readline() + return None + if only_S: + log_file_name = "running_get_S.log" + else: + log_file_name = "running_scf.log" + with open(os.path.join(input_path, data_name, log_file_name), 'r') as f: + f.readline() + line = f.readline() + # assert "WELCOME TO ABACUS" in line + assert find_target_line(f, "READING UNITCELL INFORMATION") is not None, 'Cannot find "READING UNITCELL INFORMATION" in log file' + num_atom_type = int(f.readline().split()[-1]) + + assert find_target_line(f, "lattice constant (Bohr)") is not None + lattice_constant = float(f.readline().split()[-1]) # unit is Angstrom + + site_norbits_dict = {} + orbital_types_dict = {} + for index_type in range(num_atom_type): + tmp = find_target_line(f, "READING ATOM TYPE") + assert tmp is not None, 'Cannot find "ATOM TYPE" in log file' + assert tmp.split()[-1] == str(index_type + 1) + if tmp is None: + raise Exception(f"Cannot find ATOM {index_type} in {log_file_name}") + + line = f.readline() + assert "atom label =" in line + atom_label = line.split()[-1] + assert atom_label in periodic_table, "Atom label should be in periodic table" + atom_type = periodic_table[atom_label] + + current_site_norbits = 0 + current_orbital_types = [] + while True: + line = f.readline() + if "number of zeta" in line: + tmp = line.split() + L = int(tmp[0][2:-1]) + num_L = int(tmp[-1]) + current_site_norbits += (2 * L + 1) * num_L + current_orbital_types.extend([L] * num_L) + else: + break + site_norbits_dict[atom_type] = current_site_norbits + orbital_types_dict[atom_type] = current_orbital_types + + line = find_target_line(f, "TOTAL ATOM NUMBER") + assert line is not None, 'Cannot find "TOTAL ATOM NUMBER" in log file' + nsites = int(line.split()[-1]) + + line = find_target_line(f, " COORDINATES") + assert line is not None, 'Cannot find "DIRECT COORDINATES" or "CARTESIAN COORDINATES" in log file' + if "DIRECT" in line: + coords_type = "direct" + elif "CARTESIAN" in line: + coords_type = "cartesian" + else: + raise ValueError('Cannot find "DIRECT COORDINATES" or "CARTESIAN COORDINATES" in log file') + + assert "atom" in f.readline() + frac_coords = np.zeros((nsites, 3)) + site_norbits = np.zeros(nsites, dtype=int) + element = np.zeros(nsites, dtype=int) + for index_site in range(nsites): + line = f.readline() + tmp = line.split() + assert "tau" in tmp[0] + atom_label = ''.join(re.findall(r'[A-Za-z]', tmp[0][5:])) + assert atom_label in periodic_table, "Atom label should be in periodic table" + element[index_site] = periodic_table[atom_label] + site_norbits[index_site] = site_norbits_dict[element[index_site]] + frac_coords[index_site, :] = np.array(tmp[1:4]) + norbits = int(np.sum(site_norbits)) + site_norbits_cumsum = np.cumsum(site_norbits) + + assert find_target_line(f, "Lattice vectors: (Cartesian coordinate: in unit of a_0)") is not None + lattice = np.zeros((3, 3)) + for index_lat in range(3): + lattice[index_lat, :] = np.array(f.readline().split()) + if coords_type == "cartesian": + frac_coords = frac_coords @ np.matrix(lattice).I + lattice = lattice * lattice_constant + if only_S: + spinful = False + else: + line = find_target_line(f, "NSPIN") + assert line is not None, 'Cannot find "NSPIN" in log file' + if "NSPIN == 1" in line: + spinful = False + elif "NSPIN == 4" in line: + spinful = True + else: + raise ValueError(f'{line} is not supported') + if only_S: + fermi_level = 0.0 + else: + with open(os.path.join(input_path, data_name, log_file_name), 'r') as f: + line = find_target_line(f, "EFERMI") + assert line is not None, 'Cannot find "EFERMI" in log file' + assert "eV" in line + fermi_level = float(line.split()[2]) + assert find_target_line(f, "EFERMI") is None, "There is more than one EFERMI in log file" + + np.savetxt(os.path.join(output_path, "lat.dat"), np.transpose(lattice)) + np.savetxt(os.path.join(output_path, "rlat.dat"), np.linalg.inv(lattice) * 2 * np.pi) + cart_coords = frac_coords @ lattice + np.savetxt(os.path.join(output_path, "site_positions.dat").format(output_path), np.transpose(cart_coords)) + np.savetxt(os.path.join(output_path, "element.dat"), element, fmt='%d') + info = {'nsites' : nsites, 'isorthogonal': False, 'isspinful': spinful, 'norbits': norbits, 'fermi_level': fermi_level} + with open('{}/info.json'.format(output_path), 'w') as info_f: + json.dump(info, info_f) + with open(os.path.join(output_path, "orbital_types.dat"), 'w') as f: + for atomic_number in element: + for index_l, l in enumerate(orbital_types_dict[atomic_number]): + if index_l == 0: + f.write(str(l)) + else: + f.write(f" {l}") + f.write('\n') + + U_orbital = OrbAbacus2DeepH() + def parse_matrix(matrix_path, factor, spinful=False): + matrix_dict = dict() + with open(matrix_path, 'r') as f: + line = f.readline() # read "Matrix Dimension of ..." + if not "Matrix Dimension of" in line: + line = f.readline() # ABACUS >= 3.0 + assert "Matrix Dimension of" in line + f.readline() # read "Matrix number of ..." + norbits = int(line.split()[-1]) + for line in f: + line1 = line.split() + if len(line1) == 0: + break + num_element = int(line1[3]) + if num_element != 0: + R_cur = np.array(line1[:3]).astype(int) + line2 = f.readline().split() + line3 = f.readline().split() + line4 = f.readline().split() + if not spinful: + hamiltonian_cur = csr_matrix((np.array(line2).astype(float), np.array(line3).astype(int), + np.array(line4).astype(int)), shape=(norbits, norbits)).toarray() + else: + line2 = np.char.replace(line2, '(', '') + line2 = np.char.replace(line2, ')', 'j') + line2 = np.char.replace(line2, ',', '+') + line2 = np.char.replace(line2, '+-', '-') + hamiltonian_cur = csr_matrix((np.array(line2).astype(np.complex128), np.array(line3).astype(int), + np.array(line4).astype(int)), shape=(norbits, norbits)).toarray() + for index_site_i in range(nsites): + for index_site_j in range(nsites): + key_str = f"[{R_cur[0]}, {R_cur[1]}, {R_cur[2]}, {index_site_i + 1}, {index_site_j + 1}]" + mat = hamiltonian_cur[(site_norbits_cumsum[index_site_i] + - site_norbits[index_site_i]) * (1 + spinful): + site_norbits_cumsum[index_site_i] * (1 + spinful), + (site_norbits_cumsum[index_site_j] - site_norbits[index_site_j]) * (1 + spinful): + site_norbits_cumsum[index_site_j] * (1 + spinful)] + if abs(mat).max() < 1e-8: + continue + if not spinful: + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]], + orbital_types_dict[element[index_site_j]]) + else: + mat = mat.reshape((site_norbits[index_site_i], 2, site_norbits[index_site_j], 2)) + mat = mat.transpose((1, 0, 3, 2)).reshape((2 * site_norbits[index_site_i], + 2 * site_norbits[index_site_j])) + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]] * 2, + orbital_types_dict[element[index_site_j]] * 2) + matrix_dict[key_str] = mat * factor + return matrix_dict, norbits + + if only_S: + overlap_dict, tmp = parse_matrix(os.path.join(input_path, "SR.csr"), 1) + assert tmp == norbits + else: + hamiltonian_dict, tmp = parse_matrix( + os.path.join(input_path, data_name, "data-HR-sparse_SPIN0.csr"), 13.605698, # Ryd2eV + spinful=spinful) + assert tmp == norbits * (1 + spinful) + overlap_dict, tmp = parse_matrix(os.path.join(input_path, data_name, "data-SR-sparse_SPIN0.csr"), 1, + spinful=spinful) + assert tmp == norbits * (1 + spinful) + if spinful: + overlap_dict_spinless = {} + for k, v in overlap_dict.items(): + overlap_dict_spinless[k] = v[:v.shape[0] // 2, :v.shape[1] // 2].real + overlap_dict_spinless, overlap_dict = overlap_dict, overlap_dict_spinless + + if not only_S: + with h5py.File(os.path.join(output_path, "hamiltonians.h5"), 'w') as fid: + for key_str, value in hamiltonian_dict.items(): + fid[key_str] = value + with h5py.File(os.path.join(output_path, "overlaps.h5"), 'w') as fid: + for key_str, value in overlap_dict.items(): + fid[key_str] = value + if get_r: + def parse_r_matrix(matrix_path, factor): + matrix_dict = dict() + with open(matrix_path, 'r') as f: + line = f.readline(); + norbits = int(line.split()[-1]) + for line in f: + line1 = line.split() + if len(line1) == 0: + break + assert len(line1) > 3 + R_cur = np.array(line1[:3]).astype(int) + mat_cur = np.zeros((3, norbits * norbits)) + for line_index in range(norbits * norbits): + line_mat = f.readline().split() + assert len(line_mat) == 3 + mat_cur[:, line_index] = np.array(line_mat) + mat_cur = mat_cur.reshape((3, norbits, norbits)) + + for index_site_i in range(nsites): + for index_site_j in range(nsites): + for direction in range(3): + key_str = f"[{R_cur[0]}, {R_cur[1]}, {R_cur[2]}, {index_site_i + 1}, {index_site_j + 1}, {direction + 1}]" + mat = mat_cur[direction, site_norbits_cumsum[index_site_i] + - site_norbits[index_site_i]:site_norbits_cumsum[index_site_i], + site_norbits_cumsum[index_site_j] + - site_norbits[index_site_j]:site_norbits_cumsum[index_site_j]] + if abs(mat).max() < 1e-8: + continue + mat = U_orbital.transform(mat, orbital_types_dict[element[index_site_i]], + orbital_types_dict[element[index_site_j]]) + matrix_dict[key_str] = mat * factor + return matrix_dict, norbits + position_dict, tmp = parse_r_matrix(os.path.join(input_path, data_name, "data-rR-tr_SPIN1"), 0.529177249) # Bohr2Ang + assert tmp == norbits + + with h5py.File(os.path.join(output_path, "positions.h5"), 'w') as fid: + for key_str, value in position_dict.items(): + fid[key_str] = value + + +if __name__ == '__main__': + parser = argparse.ArgumentParser(description='Predict Hamiltonian') + parser.add_argument( + '-i','--input_dir', type=str, default='./', + help='path of output subdirectory' + ) + parser.add_argument( + '-o','--output_dir', type=str, default='./', + help='path of output .h5 and .dat' + ) + parser.add_argument( + '-a','--abacus_suffix', type=str, default='ABACUS', + help='suffix of output subdirectory' + ) + parser.add_argument( + '-S','--only_S', type=int, default=0 + ) + parser.add_argument( + '-g','--get_r', type=int, default=0 + ) + args = parser.parse_args() + + input_path = args.input_dir + output_path = args.output_dir + data_name = "OUT." + args.abacus_suffix + only_S = bool(args.only_S) + get_r = bool(args.get_r) + print("only_S: {}".format(only_S)) + print("get_r: {}".format(get_r)) + abacus_parse(input_path, output_path, data_name, only_S, get_r) diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..0b041a28f5ed60ff3b06b4ba325668a5b53d3380 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl @@ -0,0 +1,477 @@ +using JSON +using HDF5 +using LinearAlgebra +using DelimitedFiles +using StaticArrays +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "NoTB.dat, basis-indices.out, geometry.in" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + "--save_position", "-p" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +input_dir = abspath(parsed_args["input_dir"]) +output_dir = abspath(parsed_args["output_dir"]) + +@assert isfile(joinpath(input_dir, "NoTB.dat")) +@assert isfile(joinpath(input_dir, "basis-indices.out")) +@assert isfile(joinpath(input_dir, "geometry.in")) + +# @info string("get data from: ", input_dir) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) +mkpath(output_dir) + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +f = open(joinpath(input_dir, "NoTB.dat")) +# number of basis +@assert occursin("n_basis", readline(f)) # start +norbits = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_ham", readline(f)) # start +nhams = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_cell", readline(f)) # start +ncells = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +# lattice vector +@assert occursin("lattice_vector", readline(f)) # start +lat = Matrix{Float64}(I, 3, 3) +for i in 1:3 + lat[:, i] = map(x->parse(Float64, x), split(readline(f))) +end +@assert occursin("end", readline(f)) # end +# hamiltonian +@assert occursin("hamiltonian", readline(f)) # start +hamiltonian = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + hamiltonian[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# overlaps +@assert occursin("overlap", readline(f)) # start +overlaps = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + overlaps[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# index hamiltonian +@assert occursin("index_hamiltonian", readline(f)) # start +indexhamiltonian = zeros(Int64, ncells * norbits, 4) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + indexhamiltonian[i, :] = map(x->parse(Int64, x), ln) + i += 1 +end +# cell index +@assert occursin("cell_index", readline(f)) # start +cellindex = zeros(Int64, ncells, 3) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + if i <= ncells + cellindex[i, :] = map(x->parse(Int64, x), ln) + end + i += 1 +end +# column index hamiltonian +@assert occursin("column_index_hamiltonian", readline(f)) # start +columnindexhamiltonian = zeros(Int64, nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + columnindexhamiltonian[i:i + length(ln) - 1] = map(x->parse(Int64, x), ln) + i += length(ln) +end +# positions +positions = zeros(nhams, 3) +for dir in 1:3 + positionsdir = zeros(nhams) + @assert occursin("position", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + positionsdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + positions[:, dir] = positionsdir +end +if !eof(f) + spinful = true + soc_matrix = zeros(nhams, 3) + for dir in 1:3 + socdir = zeros(nhams) + @assert occursin("soc_matrix", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + socdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + soc_matrix[:, dir] = socdir + end +else + spinful = false +end +close(f) + +orbital_types = Array{Array{Int64,1},1}(undef, 0) +basis_dir = joinpath(input_dir, "basis-indices.out") +@assert ispath(basis_dir) +f = open(basis_dir) +readline(f) +@assert split(readline(f))[1] == "fn." +basis_indices = zeros(Int64, norbits, 4) +for index_orbit in 1:norbits + line = map(x->parse(Int64, x), split(readline(f))[[1, 3, 4, 5, 6]]) + @assert line[1] == index_orbit + basis_indices[index_orbit, :] = line[2:5] + # basis_indices: 1 ia, 2 n, 3 l, 4 m + if size(orbital_types, 1) < line[2] + orbital_type = Array{Int64,1}(undef, 0) + push!(orbital_types, orbital_type) + end + if line[4] == line[5] + push!(orbital_types[line[2]], line[4]) + end +end +nsites = size(orbital_types, 1) +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +@assert norbits == sum(site_norbits) +site_norbits_cumsum = cumsum(site_norbits) +site_indices = zeros(Int64, norbits) +for index_site in 1:nsites + if index_site == 1 + site_indices[1:site_norbits_cumsum[index_site]] .= index_site + else + site_indices[site_norbits_cumsum[index_site - 1] + 1:site_norbits_cumsum[index_site]] .= index_site + end +end +close(f) + +f = open(joinpath(input_dir, "geometry.in")) +# atom_frac_pos = zeros(Float64, 3, nsites) +element = Array{Int64,1}(undef, 0) +index_atom = 0 +while !eof(f) + line = split(readline(f)) + if size(line, 1) > 0 && line[1] == "atom_frac" + global index_atom + index_atom += 1 + # atom_frac_pos[:, index_atom] = map(x->parse(Float64, x), line[[2, 3, 4]]) + push!(element, periodic_table[line[5]]["Atomic no"]) + end +end +@assert index_atom == nsites +# site_positions = lat * atom_frac_pos +close(f) + +@info string("spinful: ", spinful) +# write to file +site_positions = fill(NaN, (3, nsites)) +overlaps_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +positions_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +R_list = Set{Vector{Int64}}() +if spinful + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + @error "spinful not implemented yet" + σx = [0 1; 1 0] + σy = [0 -im; im 0] + σz = [1 0; 0 -1] + σ0 = [1 0; 0 1] + nm = TBModel{ComplexF64}(2*norbits, lat, isorthogonal=false) + # convention here is first half up (spin=0); second half down (spin=1). + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + sethopping!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * hamiltonian[j] - + (σx[nspin + 1, mspin + 1] * soc_matrix[j, 1] + + σy[nspin + 1, mspin + 1] * soc_matrix[j, 2] + + σz[nspin + 1, mspin + 1] * soc_matrix[j, 3]) * im) + setoverlap!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * overlaps[j]) + end + end + end + end + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + for dir in 1:3 + setposition!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + dir, + σ0[nspin + 1, mspin + 1] * positions[j, dir]) + end + end + end + end + end + return nm +else + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + R = cellindex[indexhamiltonian[i, 1], :] + push!(R_list, SVector{3, Int64}(R)) + orbital_i_whole = columnindexhamiltonian[j] + orbital_j_whole = indexhamiltonian[i, 2] + site_i = site_indices[orbital_i_whole] + site_j = site_indices[orbital_j_whole] + block_matrix_i = orbital_i_whole - site_norbits_cumsum[site_i] + site_norbits[site_i] + block_matrix_j = orbital_j_whole - site_norbits_cumsum[site_j] + site_norbits[site_j] + key = cat(dims=1, R, site_i, site_j) + key_inv = cat(dims=1, -R, site_j, site_i) + + mi = 0 + mj = 0 + # p-orbital + if basis_indices[orbital_i_whole, 3] == 1 + if basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -2 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 1 + if basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -2 + mj = 1 + end + end + # d-orbital + if basis_indices[orbital_i_whole, 3] == 2 + if basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += 0 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -3 + mi = 0 + end + end + if basis_indices[orbital_j_whole, 3] == 2 + if basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += 0 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -3 + mj = 0 + end + end + # f-orbital + if basis_indices[orbital_i_whole, 3] == 3 + if basis_indices[orbital_i_whole, 4] == -3 + block_matrix_i += 6 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 0 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -3 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 3 + block_matrix_i += -1 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 3 + if basis_indices[orbital_j_whole, 4] == -3 + block_matrix_j += 6 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 0 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -3 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 3 + block_matrix_j += -1 + mj = 1 + end + end + if (basis_indices[orbital_i_whole, 3] > 3) || (basis_indices[orbital_j_whole, 3] > 3) + @error("The case of l>3 is not implemented") + end + + if !(key ∈ keys(hamiltonians_dict)) + # overlaps_dict[key] = fill(convert(Float64, NaN), (site_norbits[site_i], site_norbits[site_j])) + overlaps_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + hamiltonians_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + end + end + if !(key_inv ∈ keys(hamiltonians_dict)) + overlaps_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + hamiltonians_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + end + end + overlaps_dict[key][block_matrix_i, block_matrix_j] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key][block_matrix_i, block_matrix_j] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)][block_matrix_i, block_matrix_j] = positions[j, direction] * (-1) ^ (mi + mj) + end + + overlaps_dict[key_inv][block_matrix_j, block_matrix_i] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key_inv][block_matrix_j, block_matrix_i] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)][block_matrix_j, block_matrix_i] = positions[j, direction] * (-1) ^ (mi + mj) + if (R == [0, 0, 0]) && (block_matrix_i == block_matrix_j) && isnan(site_positions[direction, site_i]) + site_positions[direction, site_i] = positions[j, direction] + end + end + end + end +end + +if parsed_args["save_overlap"] + h5open(joinpath(output_dir, "overlaps.h5"), "w") do fid + for (key, overlap) in overlaps_dict + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open(joinpath(output_dir, "hamiltonians.h5"), "w") do fid + for (key, hamiltonian) in hamiltonians_dict + write(fid, string(key), permutedims(hamiltonian)) # npz似乎为julia专门做了个转置而h5没有做 + end +end +if parsed_args["save_position"] + h5open(joinpath(output_dir, "positions.h5"), "w") do fid + for (key, position) in positions_dict + write(fid, string(key), permutedims(position)) # npz似乎为julia专门做了个转置而h5没有做 + end + end +end + +open(joinpath(output_dir, "orbital_types.dat"), "w") do f + writedlm(f, orbital_types) +end +open(joinpath(output_dir, "lat.dat"), "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open(joinpath(output_dir, "rlat.dat"), "w") do f + writedlm(f, rlat) +end +open(joinpath(output_dir, "site_positions.dat"), "w") do f + writedlm(f, site_positions) +end +R_list = collect(R_list) +open(joinpath(output_dir, "R_list.dat"), "w") do f + writedlm(f, R_list) +end +info_dict = Dict( + "isspinful" => spinful + ) +open(joinpath(output_dir, "info.json"), "w") do f + write(f, json(info_dict, 4)) +end +open(joinpath(output_dir, "element.dat"), "w") do f + writedlm(f, element) +end diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py new file mode 100644 index 0000000000000000000000000000000000000000..70414629f6a04cee25081a124ce26ea1f0c80143 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py @@ -0,0 +1,165 @@ +import os +import json + +import h5py +import numpy as np +import torch + + +class Neighbours: + def __init__(self): + self.Rs = [] + self.dists = [] + self.eijs = [] + self.indices = [] + + def __str__(self): + return 'Rs: {}\ndists: {}\neijs: {}\nindices: {}'.format( + self.Rs, self.dists, self.indices, self.eijs) + + +def _get_local_coordinate(eij, neighbours_i, gen_rc_idx=False, atom_j=None, atom_j_R=None, r2_rand=False): + if gen_rc_idx: + rc_idx = np.full(8, np.nan, dtype=np.int32) + assert r2_rand is False + assert atom_j is not None, 'atom_j must be specified when gen_rc_idx is True' + assert atom_j_R is not None, 'atom_j_R must be specified when gen_rc_idx is True' + else: + rc_idx = None + if r2_rand: + r2_list = [] + + if not np.allclose(eij.detach(), torch.zeros_like(eij)): + r1 = eij + if gen_rc_idx: + rc_idx[0] = atom_j + rc_idx[1:4] = atom_j_R + else: + r1 = neighbours_i.eijs[1] + if gen_rc_idx: + rc_idx[0] = neighbours_i.indices[1] + rc_idx[1:4] = neighbours_i.Rs[1] + r2_flag = None + for r2, r2_index, r2_R in zip(neighbours_i.eijs[1:], neighbours_i.indices[1:], neighbours_i.Rs[1:]): + if torch.norm(torch.cross(r1, r2)) > 1e-6: + if gen_rc_idx: + rc_idx[4] = r2_index + rc_idx[5:8] = r2_R + r2_flag = True + if r2_rand: + if (len(r2_list) == 0) or (torch.norm(r2_list[0]) + 0.5 > torch.norm(r2)): + r2_list.append(r2) + else: + break + else: + break + assert r2_flag is not None, "There is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is 1D" + if r2_rand: + # print(f"r2 is randomly chosen from {len(r2_list)} candidates") + r2 = r2_list[np.random.randint(len(r2_list))] + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + return torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1), rc_idx + + +def get_rc(input_dir, output_dir, radius, r2_rand=False, gen_rc_idx=False, gen_rc_by_idx="", create_from_DFT=True, neighbour_file='overlaps.h5', if_require_grad=False, cart_coords=None): + if not if_require_grad: + assert os.path.exists(os.path.join(input_dir, 'site_positions.dat')), 'No site_positions.dat found in {}'.format(input_dir) + cart_coords = torch.tensor(np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T) + else: + assert cart_coords is not None, 'cart_coords must be provided if "if_require_grad" is True' + assert os.path.exists(os.path.join(input_dir, 'lat.dat')), 'No lat.dat found in {}'.format(input_dir) + lattice = torch.tensor(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, dtype=cart_coords.dtype) + + rc_dict = {} + if gen_rc_idx: + assert r2_rand is False, 'r2_rand must be False when gen_rc_idx is True' + assert gen_rc_by_idx == "", 'gen_rc_by_idx must be "" when gen_rc_idx is True' + rc_idx_dict = {} + neighbours_dict = {} + if gen_rc_by_idx != "": + # print(f'get local coordinate using {os.path.join(gen_rc_by_idx, "rc_idx.h5")} from: {input_dir}') + assert os.path.exists(os.path.join(gen_rc_by_idx, "rc_idx.h5")), 'Atomic indices for constructing rc rc_idx.h5 is not found in {}'.format(gen_rc_by_idx) + fid_rc_idx = h5py.File(os.path.join(gen_rc_by_idx, "rc_idx.h5"), 'r') + for key_str, rc_idx in fid_rc_idx.items(): + key = json.loads(key_str) + # R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + cart_coords_i = cart_coords[atom_i] + + r1 = cart_coords[rc_idx[0]] + torch.tensor(rc_idx[1:4]).type(cart_coords.dtype) @ lattice - cart_coords_i + r2 = cart_coords[rc_idx[4]] + torch.tensor(rc_idx[5:8]).type(cart_coords.dtype) @ lattice - cart_coords_i + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + + rc_dict[key_str] = torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1) + fid_rc_idx.close() + else: + # print("get local coordinate from:", input_dir) + if create_from_DFT: + assert os.path.exists(os.path.join(input_dir, neighbour_file)), 'No {} found in {}'.format(neighbour_file, input_dir) + fid_OLP = h5py.File(os.path.join(input_dir, neighbour_file), 'r') + for key_str in fid_OLP.keys(): + key = json.loads(key_str) + R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + cart_coords_i = cart_coords[atom_i] + cart_coords_j = cart_coords[atom_j] + R.type(cart_coords.dtype) @ lattice + eij = cart_coords_j - cart_coords_i + dist = torch.norm(eij) + if radius > 0 and dist > radius: + continue + if atom_i not in neighbours_dict: + neighbours_dict[atom_i] = Neighbours() + neighbours_dict[atom_i].Rs.append(R) + neighbours_dict[atom_i].dists.append(dist) + neighbours_dict[atom_i].eijs.append(eij) + neighbours_dict[atom_i].indices.append(atom_j) + + for atom_i, neighbours_i in neighbours_dict.items(): + neighbours_i.Rs = torch.stack(neighbours_i.Rs) + neighbours_i.dists = torch.tensor(neighbours_i.dists, dtype=cart_coords.dtype) + neighbours_i.eijs = torch.stack(neighbours_i.eijs) + neighbours_i.indices = torch.tensor(neighbours_i.indices) + + neighbours_i.dists, sorted_index = torch.sort(neighbours_i.dists) + neighbours_i.Rs = neighbours_i.Rs[sorted_index] + neighbours_i.eijs = neighbours_i.eijs[sorted_index] + neighbours_i.indices = neighbours_i.indices[sorted_index] + + assert np.allclose(neighbours_i.eijs[0].detach(), torch.zeros_like(neighbours_i.eijs[0])), 'eijs[0] should be zero' + + for R, eij, atom_j, atom_j_R in zip(neighbours_i.Rs, neighbours_i.eijs, neighbours_i.indices, neighbours_i.Rs): + key_str = str(list([*R.tolist(), atom_i + 1, atom_j.item() + 1])) + if gen_rc_idx: + rc_dict[key_str], rc_idx_dict[key_str] = _get_local_coordinate(eij, neighbours_i, gen_rc_idx, atom_j, atom_j_R) + else: + rc_dict[key_str] = _get_local_coordinate(eij, neighbours_i, r2_rand=r2_rand)[0] + else: + raise NotImplementedError + + if create_from_DFT: + fid_OLP.close() + + if if_require_grad: + return rc_dict + else: + if os.path.exists(os.path.join(output_dir, 'rc_julia.h5')): + rc_old_flag = True + fid_rc_old = h5py.File(os.path.join(output_dir, 'rc_julia.h5'), 'r') + else: + rc_old_flag = False + fid_rc = h5py.File(os.path.join(output_dir, 'rc.h5'), 'w') + for k, v in rc_dict.items(): + if rc_old_flag: + assert np.allclose(v, fid_rc_old[k][...], atol=1e-4), f"{k}, {v}, {fid_rc_old[k][...]}" + fid_rc[k] = v + fid_rc.close() + if gen_rc_idx: + fid_rc_idx = h5py.File(os.path.join(output_dir, 'rc_idx.h5'), 'w') + for k, v in rc_idx_dict.items(): + fid_rc_idx[k] = v + fid_rc_idx.close() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..da6f4b53a45f0f17a8c895ccda35175a87dc0317 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl @@ -0,0 +1,471 @@ +using StaticArrays +using LinearAlgebra +using HDF5 +using JSON +using DelimitedFiles +using Statistics +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--if_DM", "-d" + help = "" + arg_type = Bool + default = false + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +# @info string("get data from: ", parsed_args["input_dir"]) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) + +#= +struct Site_list + R::Array{StaticArrays.SArray{Tuple{3},Int16,1,3},1} + site::Array{Int64,1} + pos::Array{Float64,2} +end + +function _cal_neighbour_site(e_ij::Array{Float64,2},Rcut::Float64) + r_ij = sum(dims=1,e_ij.^2)[1,:] + p = sortperm(r_ij) + j_cut = searchsorted(r_ij[p],Rcut^2).stop + return p[1:j_cut] +end + +function cal_neighbour_site(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Union{Vector{SVector{3, Int64}}, Vector{Vector{Int64}}}, nsites::Int64, Rcut::Float64) + # writed by lihe + neighbour_site = Array{Site_list,1}([]) + # R_list = collect(keys(tm.hoppings)) + pos_R_list = map(R -> collect(lat * R), R_list) + pos_j_list = cat(dims=2, map(pos_R -> pos_R .+ site_positions, pos_R_list)...) + for site_i in 1:nsites + pos_i = site_positions[:, site_i] + e_ij = pos_j_list .- pos_i + p = _cal_neighbour_site(e_ij, Rcut) + R_ordered = R_list[map(x -> div(x + (nsites - 1), nsites),p)] + site_ordered = map(x -> mod(x - 1, nsites) + 1,p) + pos_ordered = e_ij[:,p] + @assert pos_ordered[:,1] ≈ [0,0,0] + push!(neighbour_site, Site_list(R_ordered, site_ordered, pos_ordered)) + end + return neighbour_site +end + +function _get_local_coordinate(e_ij::Array{Float64,1},site_list_i::Site_list) + if e_ij != [0,0,0] + r1 = e_ij + else + r1 = site_list_i.pos[:,2] + end + nsites_i = length(site_list_i.R) + r2 = [0,0,0] + for j in 1:nsites_i + r2 = site_list_i.pos[:,j] + if norm(cross(r1,r2)) != 0 + break + end + if j == nsites_i + for k in 1:3 + r2 = [[1,0,0],[0,1,0],[0,0,1]][k] + if norm(cross(r1,r2)) != 0 + break + end + end + end + end + if r2 == [0,0,0] + error("there is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is1D") + end + local_coordinate = zeros(Float64,(3,3)) + local_coordinate[:,1] = r1/norm(r1) + + local_coordinate[:,2] = cross(r1,r2)/norm(cross(r1,r2)) + local_coordinate[:,3] = cross(local_coordinate[:,1],local_coordinate[:,2]) + return local_coordinate +end + +function get_local_coordinates(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Vector{SVector{3, Int64}}, Rcut::Float64)::Dict{Array{Int64,1},Array{Float64,2}} + nsites = size(site_positions, 2) + neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + local_coordinates = Dict{Array{Int64,1},Array{Float64,2}}() + for site_i = 1:nsites + site_list_i = neighbour_site[site_i] + nsites_i = length(site_list_i.R) + for j = 1:nsites_i + R = site_list_i.R[j]; site_j = site_list_i.site[j]; e_ij = site_list_i.pos[:,j] + local_coordinate = _get_local_coordinate(e_ij, site_list_i) + local_coordinates[cat(dims=1, R, site_i, site_j)] = local_coordinate + end + end + return local_coordinates +end +=# + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +function parse_openmx(filepath::String; return_DM::Bool = false) + # define some helper functions for mixed structure of OpenMX binary data file. + function multiread(::Type{T}, f, size)::Vector{T} where T + ret = Vector{T}(undef, size) + read!(f, ret);ret + end + multiread(f, size) = multiread(Int32, f, size) + + function read_mixed_matrix(::Type{T}, f, dims::Vector{<:Integer}) where T + ret::Vector{Vector{T}} = [] + for i = dims; t = Vector{T}(undef, i);read!(f, t);push!(ret, t); end; ret + end + + function read_matrix_in_mixed_matrix(::Type{T}, f, spins, atomnum, FNAN, natn, Total_NumOrbs) where T + ret = Vector{Vector{Vector{Matrix{T}}}}(undef, spins) + for spin = 1:spins;t_spin = Vector{Vector{Matrix{T}}}(undef, atomnum) + for ai = 1:atomnum;t_ai = Vector{Matrix{T}}(undef, FNAN[ai]) + for aj_inner = 1:FNAN[ai] + t = Matrix{T}(undef, Total_NumOrbs[natn[ai][aj_inner]], Total_NumOrbs[ai]) + read!(f, t);t_ai[aj_inner] = t + end;t_spin[ai] = t_ai + end;ret[spin] = t_spin + end;return ret + end + read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) = read_matrix_in_mixed_matrix(Float64, f, spins, atomnum, FNAN, natn, Total_NumOrbs) + + read_3d_vecs(::Type{T}, f, num) where T = reshape(multiread(T, f, 4 * num), 4, Int(num))[2:4,:] + read_3d_vecs(f, num) = read_3d_vecs(Float64, f, num) + # End of helper functions + + bound_multiread(T, size) = multiread(T, f, size) + bound_multiread(size) = multiread(f, size) + bound_read_mixed_matrix() = read_mixed_matrix(Int32, f, FNAN) + bound_read_matrix_in_mixed_matrix(spins) = read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) + bound_read_3d_vecs(num) = read_3d_vecs(f, num) + bound_read_3d_vecs(::Type{T}, num) where T = read_3d_vecs(T, f, num) + # End of bound helper functions + + f = open(filepath) + atomnum, SpinP_switch, Catomnum, Latomnum, Ratomnum, TCpyCell, order_max = bound_multiread(7) + @assert (SpinP_switch >> 2) == 3 "DeepH-pack only supports OpenMX v3.9. Please check your OpenMX version" + SpinP_switch &= 0x03 + + atv, atv_ijk = bound_read_3d_vecs.([Float64,Int32], TCpyCell + 1) + + Total_NumOrbs, FNAN = bound_multiread.([atomnum,atomnum]) + FNAN .+= 1 + natn = bound_read_mixed_matrix() + ncn = ((x)->x .+ 1).(bound_read_mixed_matrix()) # These is to fix that atv and atv_ijk starts from 0 in original C code. + + tv, rtv, Gxyz = bound_read_3d_vecs.([3,3,atomnum]) + + Hk = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iHk = SpinP_switch == 3 ? bound_read_matrix_in_mixed_matrix(3) : nothing + OLP = bound_read_matrix_in_mixed_matrix(1)[1] + OLP_r = [] + for dir in 1:3, order in 1:order_max + t = bound_read_matrix_in_mixed_matrix(1)[1] + if order == 1 push!(OLP_r, t) end + end + OLP_p = bound_read_matrix_in_mixed_matrix(3) + DM = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iDM = bound_read_matrix_in_mixed_matrix(2) + solver = bound_multiread(1)[1] + chem_p, E_temp = bound_multiread(Float64, 2) + dipole_moment_core, dipole_moment_background = bound_multiread.(Float64, [3,3]) + Valence_Electrons, Total_SpinS = bound_multiread(Float64, 2) + dummy_blocks = bound_multiread(1)[1] + for i in 1:dummy_blocks + bound_multiread(UInt8, 256) + end + + # we suppose that the original output file(.out) was appended to the end of the scfout file. + function strip1(s::Vector{UInt8}) + startpos = 0 + for i = 1:length(s) + 1 + if i > length(s) || s[i] & 0x80 != 0 || !isspace(Char(s[i] & 0x7f)) + startpos = i + break + end + end + return s[startpos:end] + end + function startswith1(s::Vector{UInt8}, prefix::Vector{UInt8}) + return length(s) >= length(prefix) && s[1:length(prefix)] == prefix + end + function isnum(s::Char) + if s >= '1' && s <= '9' + return true + else + return false + end + end + + function isorb(s::Char) + if s in ['s','p','d','f'] + return true + else + return false + end + end + + function orbital_types_str2num(str::AbstractString) + orbs = split(str, isnum, keepempty = false) + nums = map(x->parse(Int, x), split(str, isorb, keepempty = false)) + orb2l = Dict("s" => 0, "p" => 1, "d" => 2, "f" => 3) + @assert length(orbs) == length(nums) + orbital_types = Array{Int64,1}(undef, 0) + for (orb, num) in zip(orbs, nums) + for i = 1:num + push!(orbital_types, orb2l[orb]) + end + end + return orbital_types + end + + function find_target_line(target_line::String) + target_line_UInt8 = Vector{UInt8}(target_line) + while !startswith1(strip1(Vector{UInt8}(readline(f))), target_line_UInt8) + if eof(f) + error(string(target_line, "not found. Please check if the .out file was appended to the end of .scfout file!")) + end + end + end + +# @info """get orbital setting of element:orbital_types_element::Dict{String,Array{Int64,1}} "element" => orbital_types""" + find_target_line("" + break + end + element = split(str)[1] + orbital_types_str = split(split(str)[2], "-")[2] + orbital_types_element[element] = orbital_types_str2num(orbital_types_str) + end + + +# @info "get Chemical potential (Hartree)" + find_target_line("(see also PRB 72, 045121(2005) for the energy contributions)") + readline(f) + readline(f) + readline(f) + str = split(readline(f)) + @assert "Chemical" == str[1] + @assert "potential" == str[2] + @assert "(Hartree)" == str[3] + ev2Hartree = 0.036749324533634074 + fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + # @info "get Chemical potential (Hartree)" + # find_target_line("Eigenvalues (Hartree)") + # for i = 1:2;@assert readline(f) == "***********************************************************";end + # readline(f) + # str = split(readline(f)) + # ev2Hartree = 0.036749324533634074 + # fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + +# @info "get Fractional coordinates & orbital types:" + find_target_line("Fractional coordinates of the final structure") + target_line = Vector{UInt8}("Fractional coordinates of the final structure") + for i = 1:2;@assert readline(f) == "***********************************************************";end + @assert readline(f) == "" + orbital_types = Array{Array{Int64,1},1}(undef, 0) #orbital_types + element = Array{Int64,1}(undef, 0) #orbital_types + atom_frac_pos = zeros(3, atomnum) #Fractional coordinates + for i = 1:atomnum + str = readline(f) + element_str = split(str)[2] + push!(orbital_types, orbital_types_element[element_str]) + m = match(r"^\s*\d+\s+\w+\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)", str) + push!(element, periodic_table[element_str]["Atomic no"]) + atom_frac_pos[:,i] = ((x)->parse(Float64, x)).(m.captures) + end + atom_pos = tv * atom_frac_pos + close(f) + + # use the atom_pos to fix + # TODO: Persuade wangc to accept the following code, which seems hopeless and meaningless. + """ + for axis = 1:3 + ((x2, y2, z)->((x, y)->x .+= z * y).(x2, y2)).(OLP_r[axis], OLP, atom_pos[axis,:]) + end + """ + for axis in 1:3,i in 1:atomnum, j in 1:FNAN[i] + OLP_r[axis][i][j] .+= atom_pos[axis,i] * OLP[i][j] + end + + # fix type mismatch + atv_ijk = Matrix{Int64}(atv_ijk) + + if return_DM + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, DM + else + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, nothing + end +end + +function get_data(filepath_scfout::String, Rcut::Float64; if_DM::Bool = false) + element, nsites, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, lat, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, site_positions, DM = parse_openmx(filepath_scfout; return_DM=if_DM) + + for t in [Hk, iHk] + if t != nothing + ((x)->((y)->((z)->z .*= 27.2113845).(y)).(x)).(t) # Hartree to eV + end + end + site_positions .*= 0.529177249 # Bohr to Ang + lat .*= 0.529177249 # Bohr to Ang + + # get R_list + R_list = Set{Vector{Int64}}() + for atom_i in 1:nsites, index_nn_i in 1:FNAN[atom_i] + atom_j = natn[atom_i][index_nn_i] + R = atv_ijk[:, ncn[atom_i][index_nn_i]] + push!(R_list, SVector{3, Int64}(R)) + end + R_list = collect(R_list) + + # get neighbour_site + nsites = size(site_positions, 2) + # neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + # local_coordinates = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + # process hamiltonian + norbits = sum(Total_NumOrbs) + overlaps = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if SpinP_switch == 0 + spinful = false + hamiltonians = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if if_DM + density_matrixs = Dict{Array{Int64, 1}, Array{Float64, 2}}() + else + density_matrixs = nothing + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + @assert if_DM == false + density_matrixs = nothing + spinful = true + for i in 1:length(Hk[4]),j in 1:length(Hk[4][i]) + Hk[4][i][j] += iHk[3][i][j] + iHk[3][i][j] = -Hk[4][i][j] + end + hamiltonians = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + + for site_i in 1:nsites, index_nn_i in 1:FNAN[site_i] + site_j = natn[site_i][index_nn_i] + R = atv_ijk[:, ncn[site_i][index_nn_i]] + e_ij = lat * R + site_positions[:, site_j] - site_positions[:, site_i] + # if norm(e_ij) > Rcut + # continue + # end + key = cat(dims=1, R, site_i, site_j) + # site_list_i = neighbour_site[site_i] + # local_coordinate = _get_local_coordinate(e_ij, site_list_i) + # local_coordinates[key] = local_coordinate + + overlap = permutedims(OLP[site_i][index_nn_i]) + overlaps[key] = overlap + if SpinP_switch == 0 + hamiltonian = permutedims(Hk[1][site_i][index_nn_i]) + hamiltonians[key] = hamiltonian + if if_DM + density_matrix = permutedims(DM[1][site_i][index_nn_i]) + density_matrixs[key] = density_matrix + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + key_inv = cat(dims=1, -R, site_j, site_i) + + len_i_wo_spin = Total_NumOrbs[site_i] + len_j_wo_spin = Total_NumOrbs[site_j] + + if !(key in keys(hamiltonians)) + @assert !(key_inv in keys(hamiltonians)) + hamiltonians[key] = zeros(Complex{Float64}, len_i_wo_spin * 2, len_j_wo_spin * 2) + hamiltonians[key_inv] = zeros(Complex{Float64}, len_j_wo_spin * 2, len_i_wo_spin * 2) + end + for spini in 0:1,spinj in spini:1 + Hk_real, Hk_imag = spini == 0 ? spinj == 0 ? (Hk[1][site_i][index_nn_i], iHk[1][site_i][index_nn_i]) : (Hk[3][site_i][index_nn_i], Hk[4][site_i][index_nn_i]) : spinj == 0 ? (Hk[3][site_i][index_nn_i], iHk[3][site_i][index_nn_i]) : (Hk[2][site_i][index_nn_i], iHk[2][site_i][index_nn_i]) + hamiltonians[key][spini * len_i_wo_spin + 1 : (spini + 1) * len_i_wo_spin, spinj * len_j_wo_spin + 1 : (spinj + 1) * len_j_wo_spin] = permutedims(Hk_real) + im * permutedims(Hk_imag) + if spini == 0 && spinj == 1 + hamiltonians[key_inv][1 * len_j_wo_spin + 1 : (1 + 1) * len_j_wo_spin, 0 * len_i_wo_spin + 1 : (0 + 1) * len_i_wo_spin] = (permutedims(Hk_real) + im * permutedims(Hk_imag))' + end + end + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + end + + return element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list +end + +parsed_args["input_dir"] = abspath(parsed_args["input_dir"]) +mkpath(parsed_args["output_dir"]) +cd(parsed_args["output_dir"]) + +element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list = get_data(joinpath(parsed_args["input_dir"], "openmx.scfout"), -1.0; if_DM=parsed_args["if_DM"]) + +if parsed_args["if_DM"] + h5open("density_matrixs.h5", "w") do fid + for (key, density_matrix) in density_matrixs + write(fid, string(key), permutedims(density_matrix)) + end + end +end +if parsed_args["save_overlap"] + h5open("overlaps.h5", "w") do fid + for (key, overlap) in overlaps + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open("hamiltonians.h5", "w") do fid + for (key, hamiltonian) in hamiltonians + write(fid, string(key), permutedims(hamiltonian)) + end +end + +info_dict = Dict( + "fermi_level" => fermi_level, + "isspinful" => spinful + ) +open("info.json", "w") do f + write(f, json(info_dict, 4)) +end +open("site_positions.dat", "w") do f + writedlm(f, site_positions) +end +open("R_list.dat", "w") do f + writedlm(f, R_list) +end +open("lat.dat", "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open("rlat.dat", "w") do f + writedlm(f, rlat) +end +open("orbital_types.dat", "w") do f + writedlm(f, orbital_types) +end +open("element.dat", "w") do f + writedlm(f, element) +end diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py new file mode 100644 index 0000000000000000000000000000000000000000..83612ead536d5b9a7a1adf4140497006180494cd --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py @@ -0,0 +1,425 @@ +import os +import json +from math import pi + +import tqdm +import argparse +import h5py +import numpy as np +from pymatgen.core.structure import Structure + +from .abacus_get_data import periodic_table + +Hartree2Ev = 27.2113845 +Ev2Kcalmol = 23.061 +Bohr2R = 0.529177249 + + +def openmx_force_intferface(out_file_dir, save_dir=None, return_Etot=False, return_force=False): + with open(out_file_dir, 'r') as out_file: + lines = out_file.readlines() + for index_line, line in enumerate(lines): + if line.find('Total energy (Hartree) at MD = 1') != -1: + assert lines[index_line + 3].find("Uele.") != -1 + assert lines[index_line + 5].find("Ukin.") != -1 + assert lines[index_line + 7].find("UH1.") != -1 + assert lines[index_line + 8].find("Una.") != -1 + assert lines[index_line + 9].find("Unl.") != -1 + assert lines[index_line + 10].find("Uxc0.") != -1 + assert lines[index_line + 20].find("Utot.") != -1 + parse_E = lambda x: float(x.split()[-1]) + E_tot = parse_E(lines[index_line + 20]) * Hartree2Ev + E_kin = parse_E(lines[index_line + 5]) * Hartree2Ev + E_delta_ee = parse_E(lines[index_line + 7]) * Hartree2Ev + E_NA = parse_E(lines[index_line + 8]) * Hartree2Ev + E_NL = parse_E(lines[index_line + 9]) * Hartree2Ev + E_xc = parse_E(lines[index_line + 10]) * 2 * Hartree2Ev + if save_dir is not None: + with open(os.path.join(save_dir, "openmx_E.json"), 'w') as E_file: + json.dump({ + "Total energy": E_tot, + "E_kin": E_kin, + "E_delta_ee": E_delta_ee, + "E_NA": E_NA, + "E_NL": E_NL, + "E_xc": E_xc + }, E_file) + if line.find('xyz-coordinates (Ang) and forces (Hartree/Bohr)') != -1: + assert lines[index_line + 4].find("') != -1: + flag_read_orbital = False + if flag_read_orbital: + element = line.split()[0] + orbital_str = (line.split()[1]).split('-')[-1] + l_list = [] + assert len(orbital_str) % 2 == 0 + for index_str in range(len(orbital_str) // 2): + l_list.extend([orbital2l[orbital_str[index_str * 2]]] * int(orbital_str[index_str * 2 + 1])) + orbital_dict[element] = l_list + if line.find('-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "10070 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].6d1.7s2", "Ionic radii": {"3": 1.26}, "Liquid range": "2250 K", "Melting point": "1323 K", "Mendeleev no": 48, "Mineral hardness": "no data", "Molar volume": "22.55 cm3", "Name": "Actinium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "12 W m-1 K-1", "Van der waals radius": 2.47, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.1, "Youngs modulus": "no data GPa", "Metallic radius": 1.878, "iupac_ordering": 32, "IUPAC ordering": 32, "Ground level": "2D3/2", "Ionization energies": [5.380226, 11.75, 17.431, 44.8, 55.0, 67.0, 79.0, 98.9, 113.9, 143.9, 161.1, 233.0, 255.0, 279.0, 305.0, 330.0, 355.0, 390.0, 416.0, 444.0, 470.0, 610.0, 640.0, 670.0, 710.0, 780.0, 820.0, 920.0, 950.0, 1030.0, 1100.0, 1170.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1900.0, 1970.0, 2298.0, 2362.0, 2430.0, 2503.0, 2572.0, 2639.0, 2762.0, 2833.0, 2908.0, 2980.0, 3264.0, 3334.0, 3409.0, 3479.0, 3811.0, 3893.0, 4093.0, 4175.0, 6767.0, 6923.0, 7088.0, 7265.0, 7430.0, 7600.0, 7950.0, 8120.0, 8310.0, 8480.0, 8970.0, 9120.0, 9290.0, 9440.0, 10480.0, 10660.0, 11030.0, 11200.0, 23480.0, 23890.0, 24340.0, 24760.0, 28610.0, 29160.0, 29850.0, 30293.1, 119938.6, 122062.9], "Electron affinity": 0.35}, "Ag": {"Atomic mass": 107.8682, "Atomic no": 47, "Atomic orbitals": {"1s": -900.324578, "2p": -120.913351, "2s": -129.859807, "3d": -13.367803, "3p": -20.06763, "3s": -23.678437, "4d": -0.298706, "4p": -2.086602, "4s": -3.22309, "5s": -0.157407}, "Atomic radius": 1.6, "Atomic radius calculated": 1.65, "Boiling point": "2435 K", "Brinell hardness": "24.5 MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "18.9 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "10490 kg m-3", "Electrical resistivity": "1.63 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 1.29, "2": 1.08, "3": 0.89}, "Liquid range": "1200.07 K", "Melting point": "1234.93 K", "Mendeleev no": 71, "Mineral hardness": "2.5", "Molar volume": "10.27 cm3", "Name": "Silver", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.37", "Reflectivity": "97 %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "IV": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IVSQ": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "V": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "VI": {"": {"crystal_radius": 1.29, "ionic_radius": 1.15}}, "VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.42, "ionic_radius": 1.28}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}, "VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "430 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "2600 m s-1", "Vickers hardness": "251 MN m-2", "X": 1.93, "Youngs modulus": "83 GPa", "Metallic radius": 1.445, "iupac_ordering": 72, "IUPAC ordering": 72, "Ground level": "2S1/2", "Ionization energies": [7.576234, 21.4844, 34.8, 49.0, 65.0, 82.0, 106.0, 125.0, 145.1, 167.0, 188.0, 271.46, 294.0, 321.0, 347.0, 381.0, 408.43, 469.0, 500.87, 885.0, 946.0, 1013.0, 1082.0, 1149.0, 1231.0, 1308.0, 1382.0, 1460.0, 1535.0, 1747.0, 1810.5, 1888.0, 1979.0, 2077.0, 2131.0, 2302.0, 2371.99, 5558.0, 5753.0, 5966.0, 6170.0, 6551.0, 6785.0, 7082.0, 7271.298, 30097.318, 30965.698], "Electron affinity": 1.304473}, "Al": {"Atomic mass": 26.9815386, "Atomic no": 13, "Atomic orbitals": {"1s": -55.156044, "2p": -2.564018, "2s": -3.934827, "3p": -0.102545, "3s": -0.286883}, "Atomic radius": 1.25, "Atomic radius calculated": 1.18, "Boiling point": "2792 K", "Brinell hardness": "245 MN m-2", "Bulk modulus": "76 GPa", "Coefficient of linear thermal expansion": "23.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2700 kg m-3", "Electrical resistivity": "2.7 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p1", "ICSD oxidation states": [3], "Ionic radii": {"3": 0.675}, "Liquid range": "1858.53 K", "Melting point": "933.47 K", "Mendeleev no": 80, "Mineral hardness": "2.75", "Molar volume": "10.00 cm3", "Name": "Aluminum", "Oxidation states": [1, 3], "Poissons ratio": "0.35", "Reflectivity": "71 %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "V": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.675, "ionic_radius": 0.535}}}}, "Superconduction temperature": "1.175 K", "Thermal conductivity": "235 W m-1 K-1", "Van der waals radius": 1.84, "Velocity of sound": "5100 m s-1", "Vickers hardness": "167 MN m-2", "X": 1.61, "Youngs modulus": "70 GPa", "NMR Quadrupole Moment": {"Al-27": 146.6}, "Metallic radius": 1.43, "iupac_ordering": 80, "IUPAC ordering": 80, "Ground level": "2P\u00b01/2", "Ionization energies": [5.985769, 18.82855, 28.447642, 119.9924, 153.8252, 190.49, 241.76, 284.64, 330.21, 398.65, 442.005, 2085.97702, 2304.14007], "Electron affinity": 0.432835}, "Am": {"Atomic mass": 243.0, "Atomic no": 95, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2880 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f7.7s2", "Ionic radii": {"2": 1.4, "3": 1.115, "4": 0.99}, "Liquid range": "1431 K", "Melting point": "1449 K", "Mendeleev no": 42, "Mineral hardness": "no data", "Molar volume": "17.63 cm3", "Name": "Americium", "Oxidation states": [2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}, "3": {"VI": {"": {"crystal_radius": 1.115, "ionic_radius": 0.975}}, "VIII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "0.6 K", "Thermal conductivity": "10 W m-1 K-1", "Van der waals radius": 2.44, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.73, "iupac_ordering": 26, "IUPAC ordering": 26, "Ground level": "8S\u00b07/2", "Ionization energies": [5.97381, 11.7, 21.7, 36.8, 50.0, 67.9, 95.0, 110.0, 125.0, 141.0, 163.0, 184.0, 206.0, 225.0, 242.0, 284.0, 305.0, 424.0, 451.0, 481.0, 511.0, 541.0, 571.0, 616.0, 646.0, 680.0, 711.0, 870.0, 900.0, 940.0, 980.0, 1090.0, 1130.0, 1240.0, 1280.0, 1410.0, 1490.0, 1570.0, 1650.0, 1730.0, 1820.0, 1900.0, 1980.0, 2070.0, 2160.0, 2240.0, 2320.0, 2410.0, 2480.0, 2874.0, 2946.0, 3021.0, 3101.0, 3178.0, 3251.0, 3402.0, 3479.0, 3563.0, 3641.0, 3956.0, 4033.0, 4115.0, 4191.0, 4642.0, 4733.0, 4960.0, 5050.0, 8040.0, 8210.0, 8390.0, 8590.0, 8770.0, 8950.0, 9380.0, 9560.0, 9770.0, 9960.0, 10490.0, 10650.0, 10830.0, 11000.0, 12400.0, 12600.0, 13000.0, 13190.0, 27110.0, 27550.0, 28040.0, 28500.0, 33700.0, 34300.0, 35100.0, 35549.4, 139769.5, 142161.0], "Electron affinity": 0.1}, "Ar": {"Atomic mass": 39.948, "Atomic no": 18, "Atomic orbitals": {"1s": -113.800134, "2p": -8.443439, "2s": -10.794172, "3p": -0.38233, "3s": -0.883384}, "Atomic radius": 0.71, "Atomic radius calculated": 0.71, "Boiling point": "87.3 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "150.8 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p6", "Liquid range": "3.5 K", "Max oxidation state": 0.0, "Melting point": "83.8 K", "Mendeleev no": 3, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "22.56 cm3", "Name": "Argon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000281", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.01772 W m-1 K-1", "Van der waals radius": 1.88, "Velocity of sound": "319 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 3, "IUPAC ordering": 3, "Ground level": "1S0", "Ionization energies": [15.7596119, 27.62967, 40.735, 59.58, 74.84, 91.29, 124.41, 143.4567, 422.6, 479.76, 540.4, 619.0, 685.5, 755.13, 855.5, 918.375, 4120.6657, 4426.2229], "Electron affinity": -1.02}, "As": {"Atomic mass": 74.9216, "Atomic no": 33, "Atomic orbitals": {"1s": -423.336658, "2p": -47.527869, "2s": -53.093086, "3d": -1.542767, "3p": -4.851725, "3s": -6.730755, "4p": -0.197497, "4s": -0.52367}, "Atomic radius": 1.15, "Atomic radius calculated": 1.14, "Boiling point": "887 K", "Brinell hardness": "1440 MN m-2", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "1700 K", "Density of solid": "5727 kg m-3", "Electrical resistivity": "33 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p3", "ICSD oxidation states": [2, 3, 5, -2, -3, -1], "Ionic radii": {"3": 0.72, "5": 0.6}, "Liquid range": "203 K", "Melting point": "1090 K", "Mendeleev no": 89, "Mineral hardness": "3.5", "Molar volume": "12.95 cm3", "Name": "Arsenic", "Oxidation states": [-3, 2, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001552", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "5": {"IV": {"": {"crystal_radius": 0.475, "ionic_radius": 0.335}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "50 W m-1 K-1", "Van der waals radius": 1.85, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.18, "Youngs modulus": "8 GPa", "Metallic radius": "no data", "iupac_ordering": 89, "IUPAC ordering": 89, "Ground level": "4S\u00b03/2", "Ionization energies": [9.78855, 18.5892, 28.349, 50.15, 62.77, 121.19, 147.0, 180.0, 213.0, 247.0, 296.0, 333.0, 375.0, 418.0, 460.0, 587.6, 628.8, 672.9, 728.9, 774.0, 814.0, 911.7, 956.79, 2356.9, 2486.0, 2626.0, 2766.0, 2938.0, 3088.1, 3287.0, 3411.643, 14447.678, 15028.907], "Electron affinity": 0.80482}, "At": {"Atomic mass": 210.0, "Atomic no": 85, "Atomic orbitals": {"1s": -3127.390276, "2p": -513.044243, "2s": -531.81835, "3d": -103.060375, "3p": -119.995013, "3s": -129.035542, "4d": -18.295162, "4f": -8.063483, "4p": -25.778264, "4s": -29.809515, "5d": -1.643758, "5p": -4.027061, "5s": -5.453383, "6p": -0.255453, "6s": -0.560189}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p5", "Ionic radii": {"7": 0.76}, "Liquid range": "no data K", "Melting point": "575 K", "Mendeleev no": 96, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Astatine", "Oxidation states": [-1, 1, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"7": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "2 (estimate)W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 98, "IUPAC ordering": 98, "Ground level": "2P\u00b03/2", "Ionization energies": [9.31751, 17.88, 26.58, 39.65, 50.39, 72.0, 85.1, 130.1, 149.0, 169.0, 192.1, 212.0, 236.0, 263.0, 287.0, 311.0, 335.0, 452.0, 481.0, 510.0, 540.0, 600.0, 630.0, 720.0, 750.0, 790.0, 860.0, 920.0, 990.0, 1050.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1450.0, 1510.0, 1590.0, 1650.0, 1948.0, 2007.0, 2071.0, 2139.0, 2203.0, 2266.0, 2373.0, 2439.0, 2510.0, 2576.0, 2841.0, 2905.0, 2977.0, 3042.0, 3312.0, 3388.0, 3573.0, 3649.0, 5976.0, 6122.0, 6279.0, 6445.0, 6604.0, 6759.0, 7068.0, 7230.0, 7410.0, 7570.0, 8030.0, 8180.0, 8330.0, 8480.0, 9330.0, 9500.0, 9830.0, 9990.0, 21210.0, 21600.0, 22030.0, 22420.0, 25580.0, 26090.0, 26730.0, 27139.0, 107923.4, 109886.0], "Electron affinity": 2.415787}, "Au": {"Atomic mass": 196.966569, "Atomic no": 79, "Atomic orbitals": {"1s": -2683.508245, "2p": -430.725701, "2s": -447.888973, "3d": -81.511751, "3p": -96.707, "3s": -104.824516, "4d": -12.131815, "4f": -3.486824, "4p": -18.578652, "4s": -22.078357, "5d": -0.304738, "5p": -2.002495, "5s": -3.113936, "6s": -0.162334}, "Atomic radius": 1.35, "Atomic radius calculated": 1.74, "Boiling point": "3129 K", "Brinell hardness": "2450 MN m-2", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "14.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "19300 kg m-3", "Electrical resistivity": "2.2 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s1", "Ionic radii": {"1": 1.51, "3": 0.99, "5": 0.71}, "Liquid range": "1791.67 K", "Melting point": "1337.33 K", "Mendeleev no": 70, "Mineral hardness": "2.5", "Molar volume": "10.21 cm3", "Name": "Gold", "Oxidation states": [-1, 1, 2, 3, 5], "Poissons ratio": "0.44", "Reflectivity": "95 %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "320 W m-1 K-1", "Van der waals radius": 2.14, "Velocity of sound": "1740 m s-1", "Vickers hardness": "216 MN m-2", "X": 2.54, "Youngs modulus": "78 GPa", "Metallic radius": 1.442, "iupac_ordering": 71, "IUPAC ordering": 71, "Ground level": "2S1/2", "Ionization energies": [9.225554, 20.203, 30.0, 45.0, 60.0, 74.0, 94.0, 112.0, 130.1, 149.0, 168.2, 248.0, 275.0, 299.0, 324.0, 365.0, 392.0, 433.0, 487.0, 520.0, 550.0, 600.0, 650.0, 710.0, 760.0, 820.0, 870.0, 930.0, 990.0, 1040.0, 1100.0, 1150.0, 1210.0, 1475.0, 1527.0, 1584.0, 1644.0, 1702.0, 1758.0, 1845.0, 1904.0, 1967.0, 2026.0, 2261.0, 2320.0, 2383.0, 2443.0, 2640.0, 2708.0, 2870.0, 2941.0, 4888.0, 5013.0, 5156.0, 5307.0, 5452.0, 5594.0, 5846.0, 5994.0, 6156.0, 6305.0, 6724.0, 6854.0, 6997.0, 7130.0, 7760.0, 7910.0, 8210.0, 8360.0, 18040.0, 18400.0, 18790.0, 19150.0, 21470.0, 21920.0, 22500.0, 22868.1, 91515.82, 93254.3], "Electron affinity": 2.30861025}, "B": {"Atomic mass": 10.811, "Atomic no": 5, "Atomic orbitals": {"1s": -6.564347, "2p": -0.136603, "2s": -0.344701}, "Atomic radius": 0.85, "Atomic radius calculated": 0.87, "Boiling point": "4200 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2460 kg m-3", "Electrical resistivity": "> 101210-8 Ω m", "Electronic structure": "[He].2s2.2p1", "ICSD oxidation states": [3, -3], "Ionic radii": {"3": 0.41}, "Liquid range": "1851 K", "Melting point": "2349 K", "Mendeleev no": 86, "Mineral hardness": "9.3", "Molar volume": "4.39 cm3", "Name": "Boron", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"III": {"": {"crystal_radius": 0.15, "ionic_radius": 0.01}}, "IV": {"": {"crystal_radius": 0.25, "ionic_radius": 0.11}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "27 W m-1 K-1", "Van der waals radius": 1.92, "Velocity of sound": "16200 m s-1", "Vickers hardness": "49000 MN m-2", "X": 2.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"B-10": 84.59, "B-11": 40.59}, "Metallic radius": "no data", "iupac_ordering": 81, "IUPAC ordering": 81, "Ground level": "2P\u00b01/2", "Ionization energies": [8.298019, 25.15483, 37.93059, 259.3715, 340.2260229], "Electron affinity": 0.27972325}, "Ba": {"Atomic mass": 137.327, "Atomic no": 56, "Atomic orbitals": {"1s": -1305.743258, "2p": -189.598483, "2s": -200.844444, "3d": -28.528933, "3p": -37.536931, "3s": -42.359434, "4d": -3.432441, "4p": -6.497622, "4s": -8.257061, "5p": -0.698605, "5s": -1.157159, "6s": -0.118967}, "Atomic radius": 2.15, "Atomic radius calculated": 2.53, "Boiling point": "2143 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "9.6 GPa", "Coefficient of linear thermal expansion": "20.6 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "3510 kg m-3", "Electrical resistivity": "34 10-8 Ω m", "Electronic structure": "[Xe].6s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.49}, "Liquid range": "1143 K", "Melting point": "1000 K", "Mendeleev no": 14, "Mineral hardness": "1.25", "Molar volume": "38.16 cm3", "Name": "Barium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "VII": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VIII": {"": {"crystal_radius": 1.56, "ionic_radius": 1.42}}, "IX": {"": {"crystal_radius": 1.61, "ionic_radius": 1.47}}, "X": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "XI": {"": {"crystal_radius": 1.71, "ionic_radius": 1.57}}, "XII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "18 W m-1 K-1", "Van der waals radius": 2.68, "Velocity of sound": "1620 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.89, "Youngs modulus": "13 GPa", "Metallic radius": 2.236, "iupac_ordering": 13, "IUPAC ordering": 13, "Ground level": "1S0", "Ionization energies": [5.2116646, 10.003826, 35.8438, 47.0, 58.0, 71.0, 86.0, 101.0, 130.5, 146.52, 241.0, 267.1, 296.0, 325.0, 354.0, 390.0, 422.0, 455.0, 488.0, 520.0, 646.0, 679.0, 717.0, 752.0, 809.0, 846.0, 935.0, 976.62, 1695.0, 1776.0, 1864.0, 1958.0, 2047.0, 2142.0, 2256.0, 2349.0, 2452.0, 2547.0, 2814.0, 2901.0, 2994.0, 3081.0, 3266.0, 3363.0, 3546.0, 3640.0, 8326.0, 8565.0, 8831.0, 9077.0, 9739.0, 10023.0, 10376.0, 10616.42, 43485.366, 44561.47], "Electron affinity": 0.144626}, "Be": {"Atomic mass": 9.012182, "Atomic no": 4, "Atomic orbitals": {"1s": -3.856411, "2s": -0.205744}, "Atomic radius": 1.05, "Atomic radius calculated": 1.12, "Boiling point": "2742 K", "Brinell hardness": "600 MN m-2", "Bulk modulus": "130 GPa", "Coefficient of linear thermal expansion": "11.3 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1848 kg m-3", "Electrical resistivity": "3.8 10-8 Ω m", "Electronic structure": "[He].2s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.59}, "Liquid range": "1182 K", "Melting point": "1560 K", "Mendeleev no": 77, "Mineral hardness": "5.5", "Molar volume": "4.85 cm3", "Name": "Beryllium", "Oxidation states": [2], "Poissons ratio": "0.032", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "132 GPa", "Shannon radii": {"2": {"III": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}, "IV": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}, "VI": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}}}, "Superconduction temperature": "0.026 K", "Thermal conductivity": "190 W m-1 K-1", "Van der waals radius": 1.53, "Velocity of sound": "13000 m s-1", "Vickers hardness": "1670 MN m-2", "X": 1.57, "Youngs modulus": "287 GPa", "NMR Quadrupole Moment": {"Be-9": 52.88}, "Metallic radius": 1.12, "iupac_ordering": 17, "IUPAC ordering": 17, "Ground level": "1S0", "Ionization energies": [9.322699, 18.21115, 153.896205, 217.7185861], "Electron affinity": -0.52}, "Bi": {"Atomic mass": 208.9804, "Atomic no": 83, "Atomic orbitals": {"1s": -2975.550959, "2p": -484.716359, "2s": -502.950758, "3d": -95.532476, "3p": -111.883393, "3s": -120.613998, "4d": -16.084817, "4f": -6.382744, "4p": -23.218641, "4s": -27.07034, "5d": -1.139408, "5p": -3.293637, "5s": -4.611934, "6p": -0.180198, "6s": -0.426129}, "Atomic radius": 1.6, "Atomic radius calculated": 1.43, "Boiling point": "1837 K", "Brinell hardness": "94.2 MN m-2", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "13.4 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9780 kg m-3", "Electrical resistivity": "130 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p3", "ICSD oxidation states": [1, 2, 3, 5], "Ionic radii": {"3": 1.17, "5": 0.9}, "Liquid range": "1292.6 K", "Melting point": "544.4 K", "Mendeleev no": 87, "Mineral hardness": "2.25", "Molar volume": "21.31 cm3", "Name": "Bismuth", "Oxidation states": [-3, 3, 5], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "12 GPa", "Shannon radii": {"3": {"V": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8 W m-1 K-1", "Van der waals radius": 2.07, "Velocity of sound": "1790 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.02, "Youngs modulus": "32 GPa", "Metallic radius": 1.82, "iupac_ordering": 87, "IUPAC ordering": 87, "Ground level": "4S\u00b03/2", "Ionization energies": [7.285516, 16.703, 25.57075, 45.37, 54.856, 88.4, 103.0, 122.0, 143.0, 161.1, 183.0, 208.0, 229.0, 252.0, 272.6, 370.2, 409.0, 436.0, 464.0, 520.0, 550.0, 620.0, 660.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1310.0, 1380.0, 1440.0, 1500.0, 1784.0, 1840.0, 1902.0, 1967.0, 2029.0, 2090.0, 2190.0, 2253.0, 2321.0, 2385.0, 2641.0, 2703.0, 2771.0, 2835.0, 3078.0, 3151.0, 3329.0, 3401.8, 5599.0, 5740.0, 5892.0, 6054.0, 6208.0, 6358.0, 6648.0, 6804.0, 6977.0, 7137.0, 7580.0, 7720.0, 7870.0, 8010.0, 8780.0, 8950.0, 9270.0, 9430.0, 20130.0, 20500.0, 20920.0, 21300.0, 24150.0, 24640.0, 25260.0, 25656.9, 102251.76, 104132.8], "Electron affinity": 0.94236213}, "Bk": {"Atomic mass": 247.0, "Atomic no": 97, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "14780 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f9.7s2", "Ionic radii": {"3": 1.1, "4": 0.97}, "Liquid range": "no data K", "Melting point": "1259 K", "Mendeleev no": 40, "Mineral hardness": "no data", "Molar volume": "16.84 cm3", "Name": "Berkelium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "4": {"VI": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VIII": {"": {"crystal_radius": 1.07, "ionic_radius": 0.93}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "10 W m-1 K-1", "Van der waals radius": 2.44, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.703, "iupac_ordering": 24, "IUPAC ordering": 24, "Ground level": "6H\u00b015/2", "Ionization energies": [6.19785, 11.9, 21.6, 36.0, 56.0, 70.1, 90.0, 114.0, 130.0, 147.0, 171.0, 195.0, 218.0, 240.0, 259.0, 279.0, 303.0, 339.0, 361.0, 497.0, 526.0, 557.0, 590.0, 621.0, 652.0, 700.0, 733.0, 768.0, 800.0, 960.0, 1000.0, 1040.0, 1080.0, 1200.0, 1240.0, 1360.0, 1410.0, 1550.0, 1630.0, 1720.0, 1800.0, 1890.0, 1970.0, 2050.0, 2140.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 3080.0, 3154.0, 3232.0, 3315.0, 3393.0, 3469.0, 3630.0, 3709.0, 3797.0, 3877.0, 4202.0, 4281.0, 4365.0, 4445.0, 4940.0, 5040.0, 5270.0, 5360.0, 8500.0, 8670.0, 8850.0, 9050.0, 9240.0, 9420.0, 9880.0, 10070.0, 10280.0, 10480.0, 11020.0, 11190.0, 11380.0, 11550.0, 13090.0, 13300.0, 13720.0, 13910.0, 28380.0, 28800.0, 29300.0, 29800.0, 35500.0, 36200.0, 37000.0, 37457.6, 146904.7, 149398.0], "Electron affinity": -1.72}, "Br": {"Atomic mass": 79.904, "Atomic no": 35, "Atomic orbitals": {"1s": -480.182643, "2p": -55.67796, "2s": -61.710022, "3d": -2.52211, "3p": -6.298805, "3s": -8.409057, "4p": -0.295334, "4s": -0.720066}, "Atomic radius": 1.15, "Atomic radius calculated": 0.94, "Boiling point": "332 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "1.9 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "586 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "> 101810-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p5", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 1.82, "3": 0.73, "5": 0.45, "7": 0.53}, "Liquid range": "66.2 K", "Melting point": "265.8 K", "Mendeleev no": 98, "Mineral hardness": "no data", "Molar volume": "19.78 cm3", "Name": "Bromine", "Oxidation states": [-1, 1, 3, 4, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001132", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.82, "ionic_radius": 1.96}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.45, "ionic_radius": 0.31}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.12 W m-1 K-1", "Van der waals radius": 1.85, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.96, "Youngs modulus": "no data GPa", "Metallic radius": 1.14, "iupac_ordering": 100, "IUPAC ordering": 100, "Ground level": "2P\u00b03/2", "Ionization energies": [11.81381, 21.591, 34.871, 47.782, 59.595, 87.39, 103.03, 192.61, 224.0, 261.0, 301.0, 338.0, 393.0, 436.0, 481.0, 530.0, 577.0, 716.3, 761.0, 809.8, 870.0, 920.8, 963.0, 1070.6, 1119.17, 2731.4, 2869.0, 3021.0, 3169.0, 3361.0, 3523.1, 3735.0, 3868.986, 16317.011, 16937.127], "Electron affinity": 3.3635883}, "C": {"Atomic mass": 12.0107, "Atomic no": 6, "Atomic orbitals": {"1s": -9.947718, "2p": -0.199186, "2s": -0.500866}, "Atomic radius": 0.7, "Atomic radius calculated": 0.67, "Boiling point": "4300 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "7.1 x10-6K-1", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2267 kg m-3", "Electrical resistivity": "about 1000 - direction dependent10-8 Ω m", "Electronic structure": "[He].2s2.2p2", "ICSD oxidation states": [2, 3, 4, -4, -3, -2], "Ionic radii": {"4": 0.3}, "Liquid range": "500 K", "Melting point": "3800 K", "Mendeleev no": 95, "Mineral hardness": "0.5 (graphite; diamond is 10.0)(no units)", "Molar volume": "5.29 cm3", "Name": "Carbon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "27 %", "Refractive index": "2.417 (diamond)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"III": {"": {"crystal_radius": 0.06, "ionic_radius": -0.08}}, "IV": {"": {"crystal_radius": 0.29, "ionic_radius": 0.15}}, "VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m-1 K-1", "Van der waals radius": 1.7, "Velocity of sound": "18350 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.55, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"C-11": 33.27}, "Metallic radius": "no data", "iupac_ordering": 86, "IUPAC ordering": 86, "Ground level": "3P0", "Ionization energies": [11.260288, 24.383154, 47.88778, 64.49352, 392.090518, 489.993198], "Electron affinity": 1.262113612}, "Ca": {"Atomic mass": 40.078, "Atomic no": 20, "Atomic orbitals": {"1s": -143.935181, "2p": -12.285376, "2s": -15.046905, "3p": -1.030572, "3s": -1.706331, "4s": -0.141411}, "Atomic radius": 1.8, "Atomic radius calculated": 1.94, "Boiling point": "1757 K", "Brinell hardness": "167 MN m-2", "Bulk modulus": "17 GPa", "Coefficient of linear thermal expansion": "22.3 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1550 kg m-3", "Electrical resistivity": "3.4 10-8 Ω m", "Electronic structure": "[Ar].4s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.14}, "Liquid range": "642 K", "Melting point": "1115 K", "Mendeleev no": 16, "Mineral hardness": "1.75", "Molar volume": "26.20 cm3", "Name": "Calcium", "Oxidation states": [2], "Poissons ratio": "0.31", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.4 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VII": {"": {"crystal_radius": 1.2, "ionic_radius": 1.06}}, "VIII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "IX": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "X": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "200 W m-1 K-1", "Van der waals radius": 2.31, "Velocity of sound": "3810 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.0, "Youngs modulus": "20 GPa", "NMR Quadrupole Moment": {"Ca-41": -66.5, "Ca-43": -40.8}, "Metallic radius": 1.976, "iupac_ordering": 15, "IUPAC ordering": 15, "Ground level": "1S0", "Ionization energies": [6.11315547, 11.871719, 50.91316, 67.2732, 84.34, 108.78, 127.21, 147.24, 188.54, 211.275, 591.6, 658.2, 728.6, 817.2, 894.0, 973.7, 1086.8, 1157.726, 5128.8578, 5469.8616], "Electron affinity": 0.024551}, "Cd": {"Atomic mass": 112.411, "Atomic no": 48, "Atomic orbitals": {"1s": -941.476646, "2p": -127.63512, "2s": -136.83249, "3d": -14.685252, "3p": -21.637522, "3s": -25.379908, "4d": -0.47053, "4p": -2.39526, "4s": -3.596069, "5s": -0.204228}, "Atomic radius": 1.55, "Atomic radius calculated": 1.61, "Boiling point": "1040 K", "Brinell hardness": "203 MN m-2", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "30.8 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8650 kg m-3", "Electrical resistivity": "7 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.09}, "Liquid range": "445.78 K", "Melting point": "594.22 K", "Mendeleev no": 75, "Mineral hardness": "2.0", "Molar volume": "13.00 cm3", "Name": "Cadmium", "Oxidation states": [1, 2], "Poissons ratio": "0.30", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "19 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "V": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VII": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "XII": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}}, "Superconduction temperature": "0.517 K", "Thermal conductivity": "97 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "2310 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.69, "Youngs modulus": "50 GPa", "Metallic radius": 1.51, "iupac_ordering": 75, "IUPAC ordering": 75, "Ground level": "1S0", "Ionization energies": [8.99382, 16.908313, 37.468, 51.0, 67.9, 87.0, 105.0, 130.1, 150.0, 173.0, 195.0, 218.0, 305.0, 329.0, 358.0, 385.0, 421.0, 452.6, 513.0, 546.19, 963.0, 1026.0, 1095.0, 1167.0, 1237.0, 1320.0, 1401.0, 1477.0, 1558.0, 1635.0, 1852.0, 1917.9, 1998.0, 2091.0, 2195.0, 2250.0, 2427.0, 2498.62, 5839.0, 6039.0, 6257.0, 6460.0, 6869.0, 7109.0, 7414.0, 7607.95, 31451.062, 32341.49], "Electron affinity": -0.72}, "Ce": {"Atomic mass": 140.116, "Atomic no": 58, "Atomic orbitals": {"1s": -1406.148284, "2p": -206.925148, "2s": -218.684842, "3d": -32.412569, "3p": -41.938282, "3s": -47.035283, "4d": -4.192548, "4f": -0.337442, "4p": -7.532106, "4s": -9.432744, "5d": -0.14055, "5p": -0.85011, "5s": -1.369728, "6s": -0.133974}, "Atomic radius": 1.85, "Atomic radius calculated": "no data", "Boiling point": "3633 K", "Brinell hardness": "412 MN m-2", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "6.3 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "6689 kg m-3", "Electrical resistivity": "74 10-8 Ω m", "Electronic structure": "[Xe].4f1.5d1.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.15, "4": 1.01}, "Liquid range": "2565 K", "Melting point": "1068 K", "Mendeleev no": 32, "Mineral hardness": "2.5", "Molar volume": "20.69 cm3", "Name": "Cerium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VII": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VIII": {"": {"crystal_radius": 1.283, "ionic_radius": 1.143}}, "IX": {"": {"crystal_radius": 1.336, "ionic_radius": 1.196}}, "X": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "X": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "XII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "0.022 (under pressure)K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.42, "Velocity of sound": "2100 m s-1", "Vickers hardness": "270 MN m-2", "X": 1.12, "Youngs modulus": "34 GPa", "Metallic radius": 1.707, "iupac_ordering": 46, "IUPAC ordering": 46, "Ground level": "1G\u00b04", "Ionization energies": [5.5386, 10.956, 20.1974, 36.906, 65.55, 77.6, 91.0, 106.0, 125.0, 140.0, 172.0, 192.24, 312.0, 340.0, 371.0, 403.0, 435.0, 472.0, 509.0, 543.0, 579.0, 613.0, 749.0, 785.0, 824.0, 862.0, 924.0, 965.0, 1060.0, 1103.5, 1908.0, 1994.0, 2087.0, 2185.0, 2280.0, 2378.0, 2500.0, 2600.0, 2706.0, 2806.0, 3087.0, 3176.0, 3274.0, 3366.0, 3570.0, 3672.0, 3865.0, 3963.0, 9020.0, 9269.0, 9545.0, 9803.0, 10542.0, 10840.0, 11210.0, 11459.85, 46840.306, 47965.72], "Electron affinity": 0.572}, "Cf": {"Atomic mass": 251.0, "Atomic no": 98, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "15100 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f10.7s2", "Ionic radii": {"3": 1.09, "4": 0.961}, "Liquid range": "no data K", "Melting point": "1173 K", "Mendeleev no": 39, "Mineral hardness": "no data", "Molar volume": "16.50 cm3", "Name": "Californium", "Oxidation states": [2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "4": {"VI": {"": {"crystal_radius": 0.961, "ionic_radius": 0.821}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 23, "IUPAC ordering": 23, "Ground level": "5I8", "Ionization energies": [6.28166, 12.0, 22.4, 37.7, 51.9, 75.0, 91.0, 112.9, 133.0, 152.0, 178.0, 201.0, 225.0, 247.0, 265.0, 286.0, 310.0, 334.0, 368.0, 390.0, 536.0, 566.0, 597.0, 630.0, 662.0, 695.0, 744.0, 778.0, 814.0, 847.0, 1010.0, 1050.0, 1090.0, 1120.0, 1250.0, 1300.0, 1420.0, 1470.0, 1620.0, 1700.0, 1790.0, 1880.0, 1960.0, 2050.0, 2130.0, 2220.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 2750.0, 3186.0, 3261.0, 3340.0, 3424.0, 3503.0, 3581.0, 3747.0, 3828.0, 3915.0, 3998.0, 4329.0, 4407.0, 4494.0, 4570.0, 5100.0, 5190.0, 5430.0, 5520.0, 8730.0, 8900.0, 9090.0, 9290.0, 9480.0, 9660.0, 10140.0, 10330.0, 10550.0, 10740.0, 11300.0, 11470.0, 11650.0, 11820.0, 13450.0, 13660.0, 14080.0, 14280.0, 29000.0, 29500.0, 30000.0, 30500.0, 36500.0, 37100.0, 37900.0, 38443.5, 150579.3, 153124.0], "Electron affinity": -1.01}, "Cl": {"Atomic mass": 35.453, "Atomic no": 17, "Atomic orbitals": {"1s": -100.369229, "2p": -7.039982, "2s": -9.187993, "3p": -0.32038, "3s": -0.754458}, "Atomic radius": 1.0, "Atomic radius calculated": 0.79, "Boiling point": "239.11 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "1.1 (liquid)GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "417 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "> 101010-8 Ω m", "Electronic structure": "[Ne].3s2.3p5", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.67, "5": 0.26, "7": 0.41}, "Liquid range": "67.51 K", "Melting point": "171.6 K", "Mendeleev no": 99, "Mineral hardness": "no data", "Molar volume": "17.39 cm3", "Name": "Chlorine", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000773", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.67, "ionic_radius": 1.81}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}}, "7": {"IV": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0089 W m-1 K-1", "Van der waals radius": 1.75, "Velocity of sound": "206 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.16, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Cl-35": -81.65, "Cl-37": -64.35}, "Metallic radius": "no data", "iupac_ordering": 101, "IUPAC ordering": 101, "Ground level": "2P\u00b03/2", "Ionization energies": [12.967633, 23.81364, 39.8, 53.24, 67.68, 96.94, 114.2013, 348.306, 400.851, 456.7, 530.0, 591.58, 656.3, 750.23, 809.198, 3658.3438, 3946.2909], "Electron affinity": 3.61272528}, "Cm": {"Atomic mass": 247.0, "Atomic no": 96, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "3383 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "13510 kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f7.6d1.7s2", "Ionic radii": {"3": 1.11, "4": 0.99}, "Liquid range": "1770 K", "Melting point": "1613 K", "Mendeleev no": 41, "Mineral hardness": "no data", "Molar volume": "18.05 cm3", "Name": "Curium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8.8 W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.743, "iupac_ordering": 25, "IUPAC ordering": 25, "Ground level": "9D\u00b02", "Ionization energies": [5.99141, 12.4, 20.1, 37.7, 51.0, 69.1, 97.0, 112.0, 128.0, 144.0, 167.0, 190.0, 213.0, 235.0, 253.0, 272.0, 311.0, 332.0, 460.0, 489.0, 518.0, 550.0, 580.0, 611.0, 657.0, 689.0, 723.0, 755.0, 910.0, 950.0, 990.0, 1030.0, 1140.0, 1180.0, 1300.0, 1340.0, 1480.0, 1560.0, 1650.0, 1730.0, 1810.0, 1890.0, 1980.0, 2060.0, 2160.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2976.0, 3050.0, 3125.0, 3207.0, 3284.0, 3360.0, 3515.0, 3593.0, 3679.0, 3758.0, 4078.0, 4156.0, 4239.0, 4317.0, 4791.0, 4880.0, 5110.0, 5200.0, 8270.0, 8440.0, 8620.0, 8820.0, 9000.0, 9180.0, 9630.0, 9820.0, 10020.0, 10220.0, 10760.0, 10920.0, 11100.0, 11270.0, 12740.0, 12950.0, 13350.0, 13550.0, 27740.0, 28180.0, 28700.0, 29100.0, 34600.0, 35200.0, 36000.0, 36493.0, 143299.6, 145743.0], "Electron affinity": 0.28}, "Co": {"Atomic mass": 58.933195, "Atomic no": 27, "Atomic orbitals": {"1s": -275.616639, "2p": -28.152095, "2s": -32.379758, "3d": -0.322368, "3p": -2.388285, "3s": -3.651812, "4s": -0.204497}, "Atomic radius": 1.35, "Atomic radius calculated": 1.52, "Boiling point": "3200 K", "Brinell hardness": "700 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.0 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "8900 kg m-3", "Electrical resistivity": "6 10-8 Ω m", "Electronic structure": "[Ar].3d7.4s2", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii hs": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii ls": {"2": 0.79, "3": 0.685}, "Liquid range": "1432 K", "Melting point": "1768 K", "Mendeleev no": 64, "Mineral hardness": "5.0", "Molar volume": "6.67 cm3", "Name": "Cobalt", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.31", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "75 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "V": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"Low Spin": {"crystal_radius": 0.79, "ionic_radius": 0.65}, "High Spin": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}, "3": {"VI": {"High Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "Low Spin": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "4": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"High Spin": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m-1 K-1", "Van der waals radius": 2.0, "Velocity of sound": "4720 m s-1", "Vickers hardness": "1043 MN m-2", "X": 1.88, "Youngs modulus": "209 GPa", "NMR Quadrupole Moment": {"Co-59": 420.3}, "Metallic radius": 1.25, "iupac_ordering": 67, "IUPAC ordering": 67, "Ground level": "4F9/2", "Ionization energies": [7.88101, 17.0844, 33.5, 51.27, 79.5, 102.0, 128.9, 157.8, 186.14, 275.4, 305.32, 336.1, 378.5, 410.0, 441.1, 511.96, 546.588, 1397.2, 1504.5, 1606.0, 1724.0, 1844.0, 1960.8, 2119.4, 2218.876, 9544.1833, 10012.122], "Electron affinity": 0.662265}, "Cr": {"Atomic mass": 51.9961, "Atomic no": 24, "Atomic orbitals": {"1s": -213.881191, "2p": -20.526273, "2s": -24.113457, "3d": -0.118123, "3p": -1.65423, "3s": -2.649085, "4s": -0.150445}, "Atomic radius": 1.4, "Atomic radius calculated": 1.66, "Boiling point": "2944 K", "Brinell hardness": "1120 MN m-2", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "4.9 x10-6K-1", "Common oxidation states": [3, 6], "Critical temperature": "no data K", "Density of solid": "7140 kg m-3", "Electrical resistivity": "12.7 10-8 Ω m", "Electronic structure": "[Ar].3d5.4s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"2": 0.94}, "Ionic radii hs": {"2": 0.94}, "Ionic radii ls": {"2": 0.87, "3": 0.755, "4": 0.69, "5": 0.63, "6": 0.58}, "Liquid range": "764 K", "Melting point": "2180 K", "Mendeleev no": 57, "Mineral hardness": "8.5", "Molar volume": "7.23 cm3", "Name": "Chromium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "115 GPa", "Shannon radii": {"2": {"VI": {"Low Spin": {"crystal_radius": 0.87, "ionic_radius": 0.73}, "High Spin": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "3": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}, "4": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "5": {"IV": {"": {"crystal_radius": 0.485, "ionic_radius": 0.345}}, "VI": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VIII": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}, "6": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "94 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "5940 m s-1", "Vickers hardness": "1060 MN m-2", "X": 1.66, "Youngs modulus": "279 GPa", "NMR Quadrupole Moment": {"Cr-53": -150.5}, "Metallic radius": 1.285, "iupac_ordering": 58, "IUPAC ordering": 58, "Ground level": "7S3", "Ionization energies": [6.76651, 16.486305, 30.959, 49.16, 69.46, 90.6349, 160.29, 184.76, 209.5, 244.5, 270.8, 296.7, 354.7, 384.163, 1011.6, 1097.2, 1188.0, 1294.8, 1394.5, 1495.1, 1634.1, 1721.183, 7481.8628, 7894.7992], "Electron affinity": 0.6758412}, "Cs": {"Atomic mass": 132.9054519, "Atomic no": 55, "Atomic orbitals": {"1s": -1256.738791, "2p": -180.995344, "2s": -191.981873, "3d": -26.418398, "3p": -35.166423, "3s": -39.851584, "4d": -2.848386, "4p": -5.769326, "4s": -7.455966, "5p": -0.504903, "5s": -0.915819, "6s": -0.078699}, "Atomic radius": 2.6, "Atomic radius calculated": 2.98, "Boiling point": "944 K", "Brinell hardness": "0.14 MN m-2", "Bulk modulus": "1.6 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "1938 K", "Density of solid": "1879 kg m-3", "Electrical resistivity": "21 10-8 Ω m", "Electronic structure": "[Xe].6s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.81}, "Liquid range": "642.41 K", "Melting point": "301.59 K", "Mendeleev no": 8, "Mineral hardness": "0.2", "Molar volume": "70.94 cm3", "Name": "Cesium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.81, "ionic_radius": 1.67}}, "VIII": {"": {"crystal_radius": 1.88, "ionic_radius": 1.74}}, "IX": {"": {"crystal_radius": 1.92, "ionic_radius": 1.78}}, "X": {"": {"crystal_radius": 1.95, "ionic_radius": 1.81}}, "XI": {"": {"crystal_radius": 1.99, "ionic_radius": 1.85}}, "XII": {"": {"crystal_radius": 2.02, "ionic_radius": 1.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "36 W m-1 K-1", "Van der waals radius": 3.43, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.79, "Youngs modulus": "1.7 GPa", "Metallic radius": 2.719, "iupac_ordering": 7, "IUPAC ordering": 7, "Ground level": "2S1/2", "Ionization energies": [3.89390572743, 23.15745, 33.195, 43.0, 56.0, 69.1, 82.9, 110.1, 125.61, 213.3, 233.0, 261.0, 289.0, 316.0, 352.0, 382.0, 413.0, 445.0, 476.0, 597.0, 629.0, 666.0, 700.0, 753.0, 791.0, 875.0, 916.1, 1592.0, 1672.0, 1757.0, 1848.0, 1936.0, 2029.0, 2137.0, 2230.0, 2329.0, 2422.0, 2683.0, 2767.0, 2859.0, 2945.0, 3118.0, 3214.0, 3392.0, 3485.0, 7989.0, 8224.0, 8484.0, 8726.0, 9350.0, 9629.0, 9974.0, 10208.78, 41861.075, 42912.99], "Electron affinity": 0.47163025}, "Cu": {"Atomic mass": 63.546, "Atomic no": 29, "Atomic orbitals": {"1s": -320.78852, "2p": -33.481247, "2s": -38.14131, "3d": -0.202272, "3p": -2.609244, "3s": -4.057453, "4s": -0.172056}, "Atomic radius": 1.35, "Atomic radius calculated": 1.45, "Boiling point": "3200 K", "Brinell hardness": "874 MN m-2", "Bulk modulus": "140 GPa", "Coefficient of linear thermal expansion": "16.5 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8920 kg m-3", "Electrical resistivity": "1.72 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 0.91, "2": 0.87, "3": 0.68}, "Liquid range": "1842.23 K", "Melting point": "1357.77 K", "Mendeleev no": 72, "Mineral hardness": "3.0", "Molar volume": "7.11 cm3", "Name": "Copper", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "90 %", "Refractive index": "no data", "Rigidity modulus": "48 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.91, "ionic_radius": 0.77}}}, "2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "IVSQ": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "400 W m-1 K-1", "Van der waals radius": 1.96, "Velocity of sound": "3570 m s-1", "Vickers hardness": "369 MN m-2", "X": 1.9, "Youngs modulus": "130 GPa", "NMR Quadrupole Moment": {"Cu-63": -220.15, "Cu-65": -204.14}, "Metallic radius": 1.278, "iupac_ordering": 73, "IUPAC ordering": 73, "Ground level": "2S1/2", "Ionization energies": [7.72638, 20.29239, 36.841, 57.38, 79.8, 103.0, 139.0, 166.0, 198.0, 232.2, 265.33, 367.0, 401.0, 436.0, 483.1, 518.7, 552.8, 632.5, 670.608, 1690.5, 1800.0, 1918.0, 2044.0, 2179.4, 2307.3, 2479.1, 2586.954, 11062.4313, 11567.613], "Electron affinity": 1.235784}, "Dy": {"Atomic mass": 162.5, "Atomic no": 66, "Atomic orbitals": {"1s": -1843.229585, "2p": -281.558531, "2s": -295.342856, "3d": -47.4867, "3p": -59.091931, "3s": -65.299442, "4d": -5.686352, "4f": -0.265302, "4p": -10.094091, "4s": -12.551251, "5p": -0.90349, "5s": -1.547977, "6s": -0.132769}, "Atomic radius": 1.75, "Atomic radius calculated": 2.28, "Boiling point": "2840 K", "Brinell hardness": "500 MN m-2", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "9.9 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8551 kg m-3", "Electrical resistivity": "92.6 10-8 Ω m", "Electronic structure": "[Xe].4f10.6s2", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.21, "3": 1.052}, "Liquid range": "1160 K", "Melting point": "1680 K", "Mendeleev no": 24, "Mineral hardness": "no data", "Molar volume": "19.01 cm3", "Name": "Dysprosium", "Oxidation states": [2, 3], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "25 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VII": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "VIII": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "3": {"VI": {"": {"crystal_radius": 1.052, "ionic_radius": 0.912}}, "VII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.167, "ionic_radius": 1.027}}, "IX": {"": {"crystal_radius": 1.223, "ionic_radius": 1.083}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.31, "Velocity of sound": "2710 m s-1", "Vickers hardness": "540 MN m-2", "X": 1.22, "Youngs modulus": "61 GPa", "Metallic radius": 1.773, "iupac_ordering": 38, "IUPAC ordering": 38, "Ground level": "5I8", "Ionization energies": [5.93905, 11.647, 22.89, 41.23, 62.1, 93.0, 110.0, 127.0, 152.0, 170.0, 192.0, 224.0, 259.0, 279.0, 300.0, 332.0, 366.0, 399.0, 431.0, 464.9, 664.0, 702.0, 743.0, 786.0, 827.0, 872.0, 924.0, 969.0, 1014.0, 1059.0, 1232.0, 1275.0, 1325.0, 1371.0, 1468.0, 1520.0, 1638.0, 1691.7, 2882.0, 2987.0, 3098.0, 3217.0, 3331.0, 3445.0, 3607.0, 3725.0, 3852.0, 3970.0, 4303.0, 4407.0, 4523.0, 4629.0, 4945.0, 5066.0, 5296.0, 5412.0, 12081.0, 12370.0, 12690.0, 12986.0, 14144.0, 14495.0, 14936.0, 15228.06, 61736.56, 63073.5], "Electron affinity": 0.352}, "Er": {"Atomic mass": 167.259, "Atomic no": 68, "Atomic orbitals": {"1s": -1961.799176, "2p": -302.01827, "2s": -316.310631, "3d": -51.682149, "3p": -63.818655, "3s": -70.310142, "4d": -6.127443, "4f": -0.278577, "4p": -10.819574, "4s": -13.423547, "5p": -0.935202, "5s": -1.616073, "6s": -0.134905}, "Atomic radius": 1.75, "Atomic radius calculated": 2.26, "Boiling point": "3141 K", "Brinell hardness": "814 MN m-2", "Bulk modulus": "44 GPa", "Coefficient of linear thermal expansion": "12.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9066 kg m-3", "Electrical resistivity": "86.0 10-8 Ω m", "Electronic structure": "[Xe].4f12.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.03}, "Liquid range": "1371 K", "Melting point": "1802 K", "Mendeleev no": 22, "Mineral hardness": "no data", "Molar volume": "18.46 cm3", "Name": "Erbium", "Oxidation states": [3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "28 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.085, "ionic_radius": 0.945}}, "VIII": {"": {"crystal_radius": 1.144, "ionic_radius": 1.004}}, "IX": {"": {"crystal_radius": 1.202, "ionic_radius": 1.062}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m-1 K-1", "Van der waals radius": 2.29, "Velocity of sound": "2830 m s-1", "Vickers hardness": "589 MN m-2", "X": 1.24, "Youngs modulus": "70 GPa", "Metallic radius": 1.756, "iupac_ordering": 36, "IUPAC ordering": 36, "Ground level": "3H6", "Ionization energies": [6.1077, 11.916, 22.7, 42.42, 65.1, 96.0, 114.0, 131.0, 158.0, 177.0, 201.0, 235.0, 268.0, 290.0, 311.0, 345.0, 381.0, 415.0, 450.0, 486.0, 520.0, 555.0, 770.0, 810.0, 853.0, 899.0, 943.0, 989.0, 1046.0, 1092.0, 1142.0, 1188.0, 1370.0, 1416.0, 1468.0, 1516.0, 1625.0, 1678.0, 1803.0, 1858.5, 3157.0, 3265.0, 3381.0, 3505.0, 3624.0, 3742.0, 3916.0, 4038.0, 4170.0, 4294.0, 4639.0, 4748.0, 4866.0, 4978.0, 5329.0, 5455.0, 5695.0, 5815.0, 12918.0, 13217.0, 13548.0, 13855.0, 15146.0, 15511.0, 15971.0, 16274.56, 65848.24, 67241.9], "Electron affinity": 0.312}, "Es": {"Atomic mass": 252.0, "Atomic no": 99, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f11.7s2", "Liquid range": "no data K", "Melting point": "1133 K", "Mendeleev no": 38, "Mineral hardness": "no data", "Molar volume": "28.52 cm3", "Name": "Einsteinium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 22, "IUPAC ordering": 22, "Ground level": "4I\u00b015/2", "Ionization energies": [6.36758, 12.2, 22.7, 38.8, 54.1, 71.0, 97.0, 112.9, 137.0, 157.0, 180.0, 206.0, 231.0, 252.0, 270.0, 294.0, 317.0, 342.0, 367.0, 398.0, 421.0, 576.0, 606.0, 638.0, 672.0, 705.0, 738.0, 790.0, 824.0, 861.0, 895.0, 1060.0, 1100.0, 1140.0, 1180.0, 1310.0, 1360.0, 1480.0, 1530.0, 1690.0, 1780.0, 1870.0, 1950.0, 2040.0, 2130.0, 2220.0, 2300.0, 2410.0, 2490.0, 2580.0, 2680.0, 2760.0, 2850.0, 3294.0, 3370.0, 3449.0, 3535.0, 3616.0, 3694.0, 3866.0, 3947.0, 4038.0, 4120.0, 4456.0, 4537.0, 4620.0, 4700.0, 5260.0, 5350.0, 5600.0, 5690.0, 8960.0, 9140.0, 9330.0, 9530.0, 9720.0, 9910.0, 10400.0, 10590.0, 10810.0, 11010.0, 11570.0, 11740.0, 11930.0, 12110.0, 13810.0, 14030.0, 14460.0, 14700.0, 29700.0, 30100.0, 30700.0, 31100.0, 37400.0, 38100.0, 38900.0, 39451.4, 154328.1, 156926.0], "Electron affinity": -0.3}, "Eu": {"Atomic mass": 151.964, "Atomic no": 63, "Atomic orbitals": {"1s": -1672.309322, "2p": -252.176697, "2s": -265.199534, "3d": -41.465518, "3p": -52.281987, "3s": -58.068128, "4d": -5.03242, "4f": -0.232773, "4p": -9.025455, "4s": -11.267747, "5p": -0.853575, "5s": -1.444087, "6s": -0.129426}, "Atomic radius": 1.85, "Atomic radius calculated": 2.31, "Boiling point": "1800 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "35 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "5244 kg m-3", "Electrical resistivity": "90 10-8 Ω m", "Electronic structure": "[Xe].4f7.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.31, "3": 1.087}, "Liquid range": "701 K", "Melting point": "1099 K", "Mendeleev no": 18, "Mineral hardness": "no data", "Molar volume": "28.97 cm3", "Name": "Europium", "Oxidation states": [2, 3], "Poissons ratio": "0.15", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}, "VII": {"": {"crystal_radius": 1.34, "ionic_radius": 1.2}}, "VIII": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "IX": {"": {"crystal_radius": 1.44, "ionic_radius": 1.3}}, "X": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.087, "ionic_radius": 0.947}}, "VII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VIII": {"": {"crystal_radius": 1.206, "ionic_radius": 1.066}}, "IX": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "14 W m-1 K-1", "Van der waals radius": 2.35, "Velocity of sound": "no data m s-1", "Vickers hardness": "167 MN m-2", "X": 1.2, "Youngs modulus": "18 GPa", "Metallic radius": 2.041, "iupac_ordering": 41, "IUPAC ordering": 41, "Ground level": "8S\u00b07/2", "Ionization energies": [5.670385, 11.24, 24.84, 42.94, 63.2, 89.0, 105.0, 120.0, 144.0, 161.0, 183.0, 213.0, 243.0, 263.0, 281.0, 311.0, 344.4, 518.0, 553.0, 590.0, 630.0, 667.0, 709.0, 755.0, 795.0, 838.0, 879.0, 1037.0, 1078.0, 1124.0, 1167.0, 1249.0, 1296.0, 1406.0, 1456.06, 2495.0, 2591.0, 2697.0, 2807.0, 2914.0, 3022.0, 3168.0, 3279.0, 3398.0, 3510.0, 3823.0, 3921.0, 4031.0, 4131.0, 4400.0, 4513.0, 4729.0, 4838.0, 10880.0, 11153.0, 11457.0, 11739.0, 12718.0, 13050.0, 13462.0, 13738.58, 55865.92, 57120.64], "Electron affinity": 0.11613}, "F": {"Atomic mass": 18.9984032, "Atomic no": 9, "Atomic orbitals": {"1s": -24.189391, "2p": -0.415606, "2s": -1.086859}, "Atomic radius": 0.5, "Atomic radius calculated": 0.42, "Boiling point": "85.03 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1], "Critical temperature": "144 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p5", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.19, "7": 0.22}, "Liquid range": "31.5 K", "Melting point": "53.53 K", "Mendeleev no": 102, "Mineral hardness": "no data", "Molar volume": "11.20 cm3", "Name": "Fluorine", "Oxidation states": [-1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000195", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"II": {"": {"crystal_radius": 1.145, "ionic_radius": 1.285}}, "III": {"": {"crystal_radius": 1.16, "ionic_radius": 1.3}}, "IV": {"": {"crystal_radius": 1.17, "ionic_radius": 1.31}}, "VI": {"": {"crystal_radius": 1.19, "ionic_radius": 1.33}}}, "7": {"VI": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0277 W m-1 K-1", "Van der waals radius": 1.47, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 3.98, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"F-19": -94.2}, "Metallic radius": "no data", "iupac_ordering": 102, "IUPAC ordering": 102, "Ground level": "2P\u00b03/2", "Ionization energies": [17.42282, 34.97081, 62.70798, 87.175, 114.249, 157.16311, 185.1868, 953.89805, 1103.11748], "Electron affinity": 3.401189824}, "Fe": {"Atomic mass": 55.845, "Atomic no": 26, "Atomic orbitals": {"1s": -254.225505, "2p": -25.551766, "2s": -29.56486, "3d": -0.295049, "3p": -2.187523, "3s": -3.360621, "4s": -0.197978}, "Atomic radius": 1.4, "Atomic radius calculated": 1.56, "Boiling point": "3134 K", "Brinell hardness": "490 MN m-2", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "11.8 x10-6K-1", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "7874 kg m-3", "Electrical resistivity": "10 10-8 Ω m", "Electronic structure": "[Ar].3d6.4s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 0.92, "3": 0.785}, "Ionic radii hs": {"2": 0.92, "3": 0.785}, "Ionic radii ls": {"2": 0.75, "3": 0.69, "4": 0.725, "6": 0.39}, "Liquid range": "1323 K", "Melting point": "1811 K", "Mendeleev no": 61, "Mineral hardness": "4.0", "Molar volume": "7.09 cm3", "Name": "Iron", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.29", "Reflectivity": "65 %", "Refractive index": "no data", "Rigidity modulus": "82 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "IVSQ": {"High Spin": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"Low Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"High Spin": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}, "3": {"IV": {"High Spin": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.69, "ionic_radius": 0.55}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}, "VIII": {"High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}}, "4": {"VI": {"": {"crystal_radius": 0.725, "ionic_radius": 0.585}}}, "6": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "80 W m-1 K-1", "Van der waals radius": 2.04, "Velocity of sound": "4910 m s-1", "Vickers hardness": "608 MN m-2", "X": 1.83, "Youngs modulus": "211 GPa", "NMR Quadrupole Moment": {"Fe-57": 160.0}, "Metallic radius": 1.277, "iupac_ordering": 64, "IUPAC ordering": 64, "Ground level": "5D4", "Ionization energies": [7.9024681, 16.19921, 30.651, 54.91, 75.0, 98.985, 124.976, 151.06, 233.6, 262.1, 290.9, 330.8, 361.0, 392.2, 456.2, 489.312, 1262.7, 1357.8, 1460.0, 1575.6, 1687.0, 1798.4, 1950.4, 2045.759, 8828.1879, 9277.6818], "Electron affinity": 0.15323634}, "Fm": {"Atomic mass": 257.0, "Atomic no": 100, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f12.7s2", "Liquid range": "no data K", "Melting point": "about 1800 K", "Mendeleev no": 37, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Fermium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 21, "IUPAC ordering": 21, "Ground level": "3H6", "Ionization energies": [6.5, 12.4, 23.2, 39.3, 55.0, 74.0, 93.0, 120.0, 136.0, 162.0, 185.0, 209.0, 237.0, 257.0, 276.0, 300.0, 326.0, 351.0, 377.0, 402.0, 430.0, 453.0, 616.0, 647.0, 680.0, 716.0, 749.0, 782.0, 837.0, 871.0, 909.0, 944.0, 1110.0, 1150.0, 1190.0, 1230.0, 1370.0, 1420.0, 1550.0, 1600.0, 1770.0, 1850.0, 1940.0, 2030.0, 2120.0, 2210.0, 2300.0, 2390.0, 2490.0, 2590.0, 2680.0, 2760.0, 2850.0, 2950.0, 3403.0, 3480.0, 3561.0, 3647.0, 3730.0, 3810.0, 3986.0, 4070.0, 4160.0, 4245.0, 4586.0, 4670.0, 4760.0, 4840.0, 5420.0, 5510.0, 5760.0, 5860.0, 9200.0, 9370.0, 9570.0, 9770.0, 9970.0, 10160.0, 10660.0, 10860.0, 11080.0, 11280.0, 11850.0, 12020.0, 12220.0, 12390.0, 14180.0, 14400.0, 14800.0, 15000.0, 30300.0, 30800.0, 31300.0, 31800.0, 38400.0, 39100.0, 40000.0, 40482.2, 158152.5, 160804.0], "Electron affinity": 0.35}, "Fr": {"Atomic mass": 223.0, "Atomic no": 87, "Atomic orbitals": {"1s": -3283.263399, "2p": -542.41424, "2s": -561.73045, "3d": -111.085223, "3p": -128.607136, "3s": -137.959632, "4d": -20.812462, "4f": -10.050648, "4p": -28.648131, "4s": -32.861013, "5d": -2.360991, "5p": -4.97328, "5s": -6.509516, "6p": -0.466197, "6s": -0.841848, "7s": -0.076176}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].7s1", "Ionic radii": {"1": 1.94}, "Liquid range": "no data K", "Melting point": "maybe about 300 K", "Mendeleev no": 7, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Francium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.94, "ionic_radius": 1.8}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 3.48, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.7, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 6, "IUPAC ordering": 6, "Ground level": "2S1/2", "Ionization energies": [4.0727411, 22.4, 33.5, 39.1, 50.0, 67.0, 80.0, 106.0, 120.0, 179.0, 200.0, 222.1, 245.0, 269.0, 293.0, 324.0, 349.0, 375.0, 400.0, 530.0, 560.0, 590.0, 620.0, 690.0, 720.0, 810.0, 850.0, 910.0, 980.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1380.0, 1460.0, 1530.0, 1600.0, 1670.0, 1740.0, 1810.0, 2119.0, 2182.0, 2247.0, 2317.0, 2384.0, 2450.0, 2564.0, 2631.0, 2706.0, 2774.0, 3049.0, 3115.0, 3190.0, 3257.0, 3556.0, 3635.0, 3828.0, 3907.0, 6365.0, 6516.0, 6678.0, 6849.0, 7013.0, 7172.0, 7500.0, 7670.0, 7850.0, 8020.0, 8500.0, 8640.0, 8800.0, 8950.0, 9890.0, 10070.0, 10420.0, 10590.0, 22330.0, 22730.0, 23170.0, 23570.0, 27060.0, 27590.0, 28260.0, 28683.4, 113817.2, 115859.0], "Electron affinity": 0.486}, "Ga": {"Atomic mass": 69.723, "Atomic no": 31, "Atomic orbitals": {"1s": -370.170639, "2p": -40.093339, "2s": -45.200869, "3d": -0.736204, "3p": -3.584666, "3s": -5.241645, "4p": -0.101634, "4s": -0.328019}, "Atomic radius": 1.3, "Atomic radius calculated": 1.36, "Boiling point": "2477 K", "Brinell hardness": "60 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "120 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "5904 kg m-3", "Electrical resistivity": "about 14 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p1", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.76}, "Liquid range": "2174.09 K", "Melting point": "302.91 K", "Mendeleev no": 81, "Mineral hardness": "1.5", "Molar volume": "11.80 cm3", "Name": "Gallium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.61, "ionic_radius": 0.47}}, "V": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "29 W m-1 K-1", "Van der waals radius": 1.87, "Velocity of sound": "2740 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.81, "Youngs modulus": "no data GPa", "Metallic radius": 1.35, "iupac_ordering": 79, "IUPAC ordering": 79, "Ground level": "2P\u00b01/2", "Ionization energies": [5.999302, 20.51514, 30.72576, 63.241, 86.01, 112.7, 140.8, 169.9, 211.0, 244.0, 280.0, 319.0, 356.0, 471.2, 508.8, 548.3, 599.8, 640.0, 677.0, 765.7, 807.308, 2010.0, 2129.0, 2258.0, 2391.0, 2543.9, 2683.0, 2868.0, 2984.426, 12696.5575, 13239.489], "Electron affinity": 0.3012011}, "Gd": {"Atomic mass": 157.25, "Atomic no": 64, "Atomic orbitals": {"1s": -1728.625195, "2p": -262.081616, "2s": -275.36313, "3d": -43.754556, "3p": -54.836922, "3s": -60.764408, "4d": -5.531835, "4f": -0.489012, "4p": -9.669866, "4s": -11.986486, "5d": -0.12722, "5p": -0.978749, "5s": -1.608477, "6s": -0.143627}, "Atomic radius": 1.8, "Atomic radius calculated": 2.33, "Boiling point": "3523 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "9.4 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7901 kg m-3", "Electrical resistivity": "131 10-8 Ω m", "Electronic structure": "[Xe].4f7.5d1.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.075}, "Liquid range": "1938 K", "Melting point": "1585 K", "Mendeleev no": 27, "Mineral hardness": "no data", "Molar volume": "19.90 cm3", "Name": "Gadolinium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.078, "ionic_radius": 0.938}}, "VII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VIII": {"": {"crystal_radius": 1.193, "ionic_radius": 1.053}}, "IX": {"": {"crystal_radius": 1.247, "ionic_radius": 1.107}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.34, "Velocity of sound": "2680 m s-1", "Vickers hardness": "570 MN m-2", "X": 1.2, "Youngs modulus": "55 GPa", "Metallic radius": 1.802, "iupac_ordering": 40, "IUPAC ordering": 40, "Ground level": "9D\u00b02", "Ionization energies": [6.1498, 12.076, 20.54, 44.44, 64.8, 89.0, 106.0, 123.0, 144.0, 165.0, 183.0, 213.0, 246.0, 268.0, 288.0, 319.0, 352.0, 384.4, 565.0, 601.0, 639.0, 680.0, 719.0, 761.0, 810.0, 851.0, 895.0, 937.0, 1100.0, 1142.0, 1189.0, 1233.0, 1321.0, 1368.0, 1481.0, 1532.3, 2621.0, 2720.0, 2827.0, 2941.0, 3050.0, 3160.0, 3312.0, 3424.0, 3546.0, 3660.0, 3980.0, 4080.0, 4191.0, 4294.0, 4578.0, 4693.0, 4914.0, 5025.0, 11273.0, 11552.0, 11861.0, 12147.0, 13183.0, 13521.0, 13943.0, 14224.57, 57783.9, 59065.53], "Electron affinity": 0.137}, "Ge": {"Atomic mass": 72.64, "Atomic no": 32, "Atomic orbitals": {"1s": -396.292991, "2p": -43.720129, "2s": -49.055282, "3d": -1.117316, "3p": -4.194822, "3s": -5.961472, "4p": -0.149882, "4s": -0.426523}, "Atomic radius": 1.25, "Atomic radius calculated": 1.25, "Boiling point": "3093 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "6 x10-6K-1", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "5323 kg m-3", "Electrical resistivity": "about 50000 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 0.87, "4": 0.67}, "Liquid range": "1881.6 K", "Melting point": "1211.4 K", "Mendeleev no": 84, "Mineral hardness": "6.0", "Molar volume": "13.63 cm3", "Name": "Germanium", "Oxidation states": [-4, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "60 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "5400 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.01, "Youngs modulus": "no data GPa", "Metallic radius": 1.39, "iupac_ordering": 84, "IUPAC ordering": 84, "Ground level": "3P0", "Ionization energies": [7.899435, 15.93461, 34.0576, 45.7155, 90.5, 115.9, 144.9, 176.4, 212.5, 252.1, 286.0, 326.0, 367.0, 407.0, 527.9, 567.3, 609.1, 662.8, 706.7, 744.0, 837.1, 880.44, 2180.1, 2304.0, 2439.0, 2575.0, 2737.1, 2881.9, 3074.0, 3194.293, 13557.4208, 14119.43], "Electron affinity": 1.232676413}, "H": {"Atomic mass": 1.00794, "Atomic no": 1, "Atomic orbitals": {"1s": -0.233471}, "Atomic radius": 0.25, "Atomic radius calculated": 0.53, "Boiling point": "20.28 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1], "Critical temperature": "33 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "1s1", "ICSD oxidation states": [1, -1], "Liquid range": "6.27 K", "Melting point": "14.01 K", "Mendeleev no": 103, "Mineral hardness": "no data", "Molar volume": "11.42 cm3", "Name": "Hydrogen", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000132 (gas; liquid 1.12)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"I": {"": {"crystal_radius": -0.24, "ionic_radius": -0.38}}, "II": {"": {"crystal_radius": -0.04, "ionic_radius": -0.18}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.1805 W m-1 K-1", "Van der waals radius": 1.1, "Velocity of sound": "1270 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"H-2": 2.86}, "Metallic radius": "no data", "iupac_ordering": 92, "IUPAC ordering": 92, "Ground level": "2S1/2", "Ionization energies": [13.598434599702], "Electron affinity": 0.754598}, "He": {"Atomic mass": 4.002602, "Atomic no": 2, "Atomic orbitals": {"1s": -0.570425}, "Atomic radius": "no data", "Atomic radius calculated": 0.31, "Boiling point": "4.22 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "5.19 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "1s2", "Liquid range": "3.27 K", "Max oxidation state": 0.0, "Melting point": "0.95 K", "Mendeleev no": 1, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "21.0 cm3", "Name": "Helium", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000035 (gas; liquid 1.028)(no units)", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.1513 W m-1 K-1", "Van der waals radius": 1.4, "Velocity of sound": "970 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 5, "IUPAC ordering": 5, "Ground level": "1S0", "Ionization energies": [24.587389011, 54.417765486], "Electron affinity": -0.52}, "Hf": {"Atomic mass": 178.49, "Atomic no": 72, "Atomic orbitals": {"1s": -2210.65199, "2p": -345.687023, "2s": -361.006527, "3d": -61.231443, "3p": -74.452656, "3s": -81.522812, "4d": -7.676638, "4f": -0.871574, "4p": -12.971211, "4s": -15.883625, "5d": -0.143805, "5p": -1.246441, "5s": -2.049828, "6s": -0.166465}, "Atomic radius": 1.55, "Atomic radius calculated": 2.08, "Boiling point": "4876 K", "Brinell hardness": "1700 MN m-2", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "5.9 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "13310 kg m-3", "Electrical resistivity": "34 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d2.6s2", "ICSD oxidation states": [4], "Ionic radii": {"4": 0.85}, "Liquid range": "2370 K", "Melting point": "2506 K", "Mendeleev no": 50, "Mineral hardness": "5.5", "Molar volume": "13.44 cm3", "Name": "Hafnium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.37", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}, "VII": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}}}, "Superconduction temperature": "0.128 K", "Thermal conductivity": "23 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "3010 m s-1", "Vickers hardness": "1760 MN m-2", "X": 1.3, "Youngs modulus": "78 GPa", "Metallic radius": 1.58, "iupac_ordering": 50, "IUPAC ordering": 50, "Ground level": "3F2", "Ionization energies": [6.82507, 14.61, 22.55, 33.37, 68.37, 98.0, 118.0, 137.0, 157.0, 187.0, 209.0, 230.0, 270.0, 310.0, 334.0, 359.0, 399.0, 440.0, 481.0, 520.0, 570.0, 610.0, 650.0, 690.0, 730.0, 772.0, 1002.0, 1047.0, 1094.0, 1146.0, 1195.0, 1245.0, 1311.0, 1362.0, 1417.0, 1467.0, 1669.0, 1719.0, 1776.0, 1827.0, 1963.0, 2022.0, 2159.0, 2218.9, 3741.0, 3858.0, 3984.0, 4118.0, 4246.0, 4372.0, 4573.0, 4703.0, 4846.0, 4980.0, 5350.0, 5468.0, 5595.0, 5713.0, 6149.0, 6284.0, 6545.0, 6674.0, 14678.0, 14999.0, 15351.0, 15680.0, 17280.0, 17680.0, 18180.0, 18502.32, 74565.93, 76077.8], "Electron affinity": 0.17807}, "Hg": {"Atomic mass": 200.59, "Atomic no": 80, "Atomic orbitals": {"1s": -2755.022637, "2p": -443.848676, "2s": -461.27864, "3d": -84.845492, "3p": -100.328031, "3s": -108.597921, "4d": -13.019221, "4f": -4.110291, "4p": -19.636187, "4s": -23.222921, "5d": -0.452552, "5p": -2.261975, "5s": -3.423486, "6s": -0.205137}, "Atomic radius": 1.5, "Atomic radius calculated": 1.71, "Boiling point": "629.88 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "25 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1, 2], "Critical temperature": "1750 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "96 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2", "ICSD oxidation states": [1, 2], "Ionic radii": {"1": 1.33, "2": 1.16}, "Liquid range": "395.56 K", "Melting point": "234.32 K", "Mendeleev no": 74, "Mineral hardness": "1.5", "Molar volume": "14.09 cm3", "Name": "Mercury", "Oxidation states": [1, 2, 4], "Poissons ratio": "no data", "Reflectivity": "73 %", "Refractive index": "1.000933", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"III": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "2": {"II": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "IV": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "3.95 K", "Thermal conductivity": "8.3 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "1407 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.0, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Hg-201": 387.6}, "Metallic radius": 1.51, "iupac_ordering": 74, "IUPAC ordering": 74, "Ground level": "1S0", "Ionization energies": [10.437504, 18.75688, 34.49, 48.55, 61.2, 76.6, 93.0, 113.9, 134.0, 153.0, 173.0, 192.7, 276.9, 307.0, 332.0, 357.0, 402.0, 429.0, 477.0, 530.0, 560.0, 590.0, 650.0, 710.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1050.0, 1110.0, 1160.0, 1220.0, 1280.0, 1549.0, 1603.0, 1661.0, 1723.0, 1780.0, 1839.0, 1928.0, 1989.0, 2052.0, 2113.0, 2354.0, 2412.0, 2478.0, 2539.0, 2745.0, 2815.0, 2981.0, 3049.9, 5055.0, 5191.0, 5335.0, 5490.0, 5636.0, 5780.0, 6041.0, 6192.0, 6356.0, 6508.0, 6933.0, 7066.0, 7211.0, 7350.0, 8010.0, 8160.0, 8470.0, 8620.0, 18550.0, 18910.0, 19310.0, 19680.0, 22120.0, 22580.0, 23170.0, 23544.1, 94124.7, 95897.7], "Electron affinity": -0.52}, "Ho": {"Atomic mass": 164.93032, "Atomic no": 67, "Atomic orbitals": {"1s": -1902.051908, "2p": -291.700994, "2s": -305.739294, "3d": -49.565996, "3p": -61.436304, "3s": -67.785492, "4d": -5.906195, "4f": -0.272677, "4p": -10.455303, "4s": -12.985498, "5p": -0.919463, "5s": -1.582088, "6s": -0.133845}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2993 K", "Brinell hardness": "746 MN m-2", "Bulk modulus": "40 GPa", "Coefficient of linear thermal expansion": "11.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8795 kg m-3", "Electrical resistivity": "81.4 10-8 Ω m", "Electronic structure": "[Xe].4f11.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.041}, "Liquid range": "1259 K", "Melting point": "1734 K", "Mendeleev no": 23, "Mineral hardness": "no data", "Molar volume": "18.74 cm3", "Name": "Holmium", "Oxidation states": [3], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.041, "ionic_radius": 0.901}}, "VIII": {"": {"crystal_radius": 1.155, "ionic_radius": 1.015}}, "IX": {"": {"crystal_radius": 1.212, "ionic_radius": 1.072}}, "X": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.3, "Velocity of sound": "2760 m s-1", "Vickers hardness": "481 MN m-2", "X": 1.23, "Youngs modulus": "65 GPa", "Metallic radius": 1.765, "iupac_ordering": 37, "IUPAC ordering": 37, "Ground level": "4I\u00b015/2", "Ionization energies": [6.0215, 11.781, 22.79, 42.52, 63.9, 95.0, 112.0, 129.0, 155.0, 173.0, 197.0, 229.0, 263.0, 284.0, 305.0, 340.0, 373.0, 408.0, 441.0, 475.0, 510.0, 715.0, 755.0, 797.0, 842.0, 885.0, 929.0, 985.0, 1029.0, 1077.0, 1122.0, 1300.0, 1346.0, 1395.0, 1443.0, 1545.0, 1598.0, 1719.0, 1773.6, 3018.0, 3125.0, 3238.0, 3359.0, 3476.0, 3592.0, 3760.0, 3880.0, 4009.0, 4131.0, 4469.0, 4576.0, 4693.0, 4802.0, 5135.0, 5258.0, 5494.0, 5611.0, 12495.0, 12790.0, 13116.0, 13417.0, 14639.0, 14998.0, 15448.0, 15745.77, 63772.43, 65136.8], "Electron affinity": 0.338}, "I": {"Atomic mass": 126.90447, "Atomic no": 53, "Atomic orbitals": {"1s": -1161.787047, "2p": -164.603788, "2s": -175.073804, "3d": -22.600693, "3p": -30.831092, "3s": -35.243351, "4d": -1.938179, "4p": -4.572522, "4s": -6.115811, "5p": -0.267904, "5s": -0.596339}, "Atomic radius": 1.4, "Atomic radius calculated": 1.15, "Boiling point": "457.4 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "819 K", "Density of solid": "4940 kg m-3", "Electrical resistivity": "> 101510-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p5", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 2.06, "5": 1.09, "7": 0.67}, "Liquid range": "70.55 K", "Melting point": "386.85 K", "Mendeleev no": 97, "Mineral hardness": "no data", "Molar volume": "25.72 cm3", "Name": "Iodine", "Oxidation states": [-1, 1, 3, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 2.06, "ionic_radius": 2.2}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "7": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.449 W m-1 K-1", "Van der waals radius": 1.98, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.66, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"I-127": -696.12, "I-129": -604.1}, "Metallic radius": "no data", "iupac_ordering": 99, "IUPAC ordering": 99, "Ground level": "2P\u00b03/2", "Ionization energies": [10.45126, 19.13126, 29.57, 40.357, 51.52, 74.4, 87.61, 150.81, 171.0, 197.0, 220.9, 247.0, 279.0, 307.0, 335.0, 365.0, 393.0, 505.0, 535.0, 569.0, 601.0, 649.0, 683.0, 762.0, 800.8, 1397.0, 1472.0, 1553.0, 1639.0, 1720.0, 1812.0, 1911.0, 1999.0, 2093.0, 2181.0, 2431.0, 2510.0, 2598.0, 2680.0, 2836.0, 2926.0, 3096.0, 3185.5, 7337.0, 7563.0, 7811.0, 8044.0, 8601.0, 8867.0, 9196.0, 9421.1, 38716.996, 39721.41], "Electron affinity": 3.05905238}, "In": {"Atomic mass": 114.818, "Atomic no": 49, "Atomic orbitals": {"1s": -983.647445, "2p": -134.628845, "2s": -144.078357, "3d": -16.139823, "3p": -23.345778, "3s": -27.2206, "4d": -0.730481, "4p": -2.795832, "4s": -4.062639, "5p": -0.101782, "5s": -0.290497}, "Atomic radius": 1.55, "Atomic radius calculated": 1.56, "Boiling point": "2345 K", "Brinell hardness": "8.83 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "32.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7310 kg m-3", "Electrical resistivity": "8 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p1", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"3": 0.94}, "Liquid range": "1915.25 K", "Melting point": "429.75 K", "Mendeleev no": 79, "Mineral hardness": "1.2", "Molar volume": "15.76 cm3", "Name": "Indium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "3.41 K", "Thermal conductivity": "82 W m-1 K-1", "Van der waals radius": 1.93, "Velocity of sound": "1215 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.78, "Youngs modulus": "11 GPa", "NMR Quadrupole Moment": {"In-113": 759.8, "In-115": 770.8}, "Metallic radius": 1.67, "iupac_ordering": 78, "IUPAC ordering": 78, "Ground level": "2P\u00b01/2", "Ionization energies": [5.7863557, 18.87041, 28.04415, 55.45, 69.3, 90.0, 109.0, 130.1, 156.0, 178.0, 201.0, 226.0, 249.0, 341.0, 368.0, 396.0, 425.0, 462.0, 497.1, 560.0, 593.38, 1043.0, 1109.0, 1181.0, 1255.0, 1328.0, 1413.0, 1496.0, 1575.0, 1659.0, 1738.0, 1961.0, 2028.5, 2111.0, 2207.0, 2317.0, 2373.0, 2555.0, 2628.77, 6126.0, 6331.0, 6554.0, 6770.0, 7196.0, 7442.0, 7754.0, 7953.14, 32837.592, 33750.31], "Electron affinity": 0.383926}, "Ir": {"Atomic mass": 192.217, "Atomic no": 77, "Atomic orbitals": {"1s": -2543.761342, "2p": -405.526834, "2s": -422.159424, "3d": -75.485027, "3p": -90.108427, "3s": -97.923081, "4d": -10.856593, "4f": -2.738339, "4p": -16.966578, "4s": -20.29429, "5d": -0.335189, "5p": -1.883349, "5s": -2.909174, "6s": -0.195511}, "Atomic radius": 1.35, "Atomic radius calculated": 1.8, "Boiling point": "4701 K", "Brinell hardness": "1670 MN m-2", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6.4 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "22650 kg m-3", "Electrical resistivity": "4.7 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d7.6s2", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.82, "4": 0.765, "5": 0.71}, "Liquid range": "1962 K", "Melting point": "2739 K", "Mendeleev no": 66, "Mineral hardness": "6.5", "Molar volume": "8.52 cm3", "Name": "Iridium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "210 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "0.11 K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "4825 m s-1", "Vickers hardness": "1760 MN m-2", "X": 2.2, "Youngs modulus": "528 GPa", "Metallic radius": 1.357, "iupac_ordering": 65, "IUPAC ordering": 65, "Ground level": "4F9/2", "Ionization energies": [8.96702, 17.0, 28.0, 40.0, 57.0, 72.0, 89.0, 105.0, 122.7, 194.8, 217.0, 240.0, 264.0, 303.0, 329.0, 356.0, 407.0, 445.0, 472.0, 510.0, 560.0, 610.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 980.0, 1030.0, 1080.0, 1331.0, 1381.0, 1436.0, 1493.0, 1548.0, 1603.0, 1684.0, 1739.0, 1801.0, 1857.0, 2083.0, 2139.0, 2201.0, 2258.0, 2435.0, 2500.0, 2656.0, 2720.4, 4540.0, 4668.0, 4806.0, 4952.0, 5092.0, 5229.0, 5466.0, 5609.0, 5765.0, 5910.0, 6315.0, 6441.0, 6580.0, 6708.0, 7274.0, 7421.0, 7710.0, 7850.0, 17040.0, 17390.0, 17770.0, 18120.0, 20210.0, 20650.0, 21200.0, 21556.6, 86438.9, 88113.3], "Electron affinity": 1.5643615}, "K": {"Atomic mass": 39.0983, "Atomic no": 19, "Atomic orbitals": {"1s": -128.414957, "2p": -10.283851, "2s": -12.839001, "3p": -0.693776, "3s": -1.281897, "4s": -0.088815}, "Atomic radius": 2.2, "Atomic radius calculated": 2.43, "Boiling point": "1032 K", "Brinell hardness": "0.363 MN m-2", "Bulk modulus": "3.1 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2223 K", "Density of solid": "856 kg m-3", "Electrical resistivity": "7.5 10-8 Ω m", "Electronic structure": "[Ar].4s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.52}, "Liquid range": "695.47 K", "Melting point": "336.53 K", "Mendeleev no": 10, "Mineral hardness": "0.4", "Molar volume": "45.94 cm3", "Name": "Potassium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "1.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}, "VI": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VII": {"": {"crystal_radius": 1.6, "ionic_radius": 1.46}}, "VIII": {"": {"crystal_radius": 1.65, "ionic_radius": 1.51}}, "IX": {"": {"crystal_radius": 1.69, "ionic_radius": 1.55}}, "X": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.78, "ionic_radius": 1.64}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m-1 K-1", "Van der waals radius": 2.75, "Velocity of sound": "2000 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.82, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"K-39": 58.5, "K-40": -73.0, "K-41": 71.1}, "Metallic radius": 2.381, "iupac_ordering": 9, "IUPAC ordering": 9, "Ground level": "2S1/2", "Ionization energies": [4.34066373, 31.625, 45.8031, 60.917, 82.66, 99.44, 117.56, 154.87, 175.8174, 503.67, 565.6, 631.1, 714.7, 786.3, 860.92, 967.7, 1034.542, 4610.87018, 4934.0484], "Electron affinity": 0.50145913}, "Kr": {"Atomic mass": 83.798, "Atomic no": 36, "Atomic orbitals": {"1s": -509.982989, "2p": -60.017328, "2s": -66.285953, "3d": -3.074109, "3p": -7.086634, "3s": -9.315192, "4p": -0.34634, "4s": -0.820574}, "Atomic radius": "no data", "Atomic radius calculated": 0.88, "Boiling point": "119.93 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "209.4 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p6", "Liquid range": "4.14 K", "Max oxidation state": 0.0, "Melting point": "115.79 K", "Mendeleev no": 4, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "27.99 cm3", "Name": "Krypton", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000427", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00943 W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "1120 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.0, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 2, "IUPAC ordering": 2, "Ground level": "1S0", "Ionization energies": [13.9996055, 24.35984, 35.838, 50.85, 64.69, 78.49, 109.13, 125.802, 233.0, 268.0, 308.0, 350.0, 391.0, 446.0, 492.0, 540.0, 591.0, 640.0, 785.0, 831.6, 882.8, 945.0, 999.0, 1042.0, 1155.0, 1205.23, 2928.9, 3072.0, 3228.0, 3380.0, 3584.0, 3752.0, 3971.0, 4109.083, 17296.421, 17936.209], "Electron affinity": -1.02}, "La": {"Atomic mass": 138.90547, "Atomic no": 57, "Atomic orbitals": {"1s": -1355.622446, "2p": -198.325243, "2s": -209.831151, "3d": -30.626696, "3p": -39.895838, "3s": -44.856283, "4d": -3.95801, "4p": -7.167724, "4s": -9.000543, "5d": -0.141085, "5p": -0.824498, "5s": -1.324936, "6s": -0.132233}, "Atomic radius": 1.95, "Atomic radius calculated": "no data", "Boiling point": "3743 K", "Brinell hardness": "363 MN m-2", "Bulk modulus": "28 GPa", "Coefficient of linear thermal expansion": "12.1 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6146 kg m-3", "Electrical resistivity": "61.5 10-8 Ω m", "Electronic structure": "[Xe].5d1.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 1.172}, "Liquid range": "2550 K", "Melting point": "1193 K", "Mendeleev no": 33, "Mineral hardness": "2.5", "Molar volume": "22.39 cm3", "Name": "Lanthanum", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}, "VII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "VIII": {"": {"crystal_radius": 1.3, "ionic_radius": 1.16}}, "IX": {"": {"crystal_radius": 1.356, "ionic_radius": 1.216}}, "X": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "XII": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}}}, "Superconduction temperature": "6.00 K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.43, "Velocity of sound": "2475 m s-1", "Vickers hardness": "491 MN m-2", "X": 1.1, "Youngs modulus": "37 GPa", "NMR Quadrupole Moment": {"La-139": 200.6}, "Metallic radius": 1.877, "iupac_ordering": 47, "IUPAC ordering": 47, "Ground level": "2D3/2", "Ionization energies": [5.5769, 11.18496, 19.1773, 49.95, 61.6, 74.0, 88.0, 105.0, 119.0, 151.4, 168.77, 275.0, 303.0, 332.0, 364.0, 393.0, 431.0, 464.0, 498.0, 533.0, 566.0, 696.0, 731.0, 770.0, 806.0, 865.0, 906.0, 995.0, 1039.09, 1800.0, 1884.0, 1974.0, 2069.0, 2162.0, 2259.0, 2377.0, 2473.0, 2577.0, 2674.0, 2950.0, 3036.0, 3133.0, 3222.0, 3416.0, 3515.0, 3704.0, 3800.0, 8669.0, 8914.0, 9184.0, 9437.0, 10136.0, 10426.0, 10789.0, 11033.4, 45144.996, 46245.6], "Electron affinity": 0.5575462}, "Li": {"Atomic mass": 6.941, "Atomic no": 3, "Atomic orbitals": {"1s": -1.878564, "2s": -0.10554}, "Atomic radius": 1.45, "Atomic radius calculated": 1.67, "Boiling point": "1615 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "46 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "3223 K", "Density of solid": "535 kg m-3", "Electrical resistivity": "9.5 10-8 Ω m", "Electronic structure": "[He].2s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 0.9}, "Liquid range": "1161.31 K", "Melting point": "453.69 K", "Mendeleev no": 12, "Mineral hardness": "0.6", "Molar volume": "13.02 cm3", "Name": "Lithium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.2 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "85 W m-1 K-1", "Van der waals radius": 1.82, "Velocity of sound": "6000 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.98, "Youngs modulus": "4.9 GPa", "NMR Quadrupole Moment": {"Li-6": -0.808, "Li-7": -40.1}, "Metallic radius": 1.52, "iupac_ordering": 11, "IUPAC ordering": 11, "Ground level": "2S1/2", "Ionization energies": [5.391714996, 75.640097, 122.45435914], "Electron affinity": 0.61804922}, "Lr": {"Atomic mass": 262.0, "Atomic no": 103, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f14.7s2.7p1 (tentative)", "Liquid range": "no data K", "Melting point": "about 1900 K", "Mendeleev no": 34, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Lawrencium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": "no data", "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 18, "IUPAC ordering": 18, "Ground level": "2P\u00b01/2", "Ionization energies": [4.96, 14.54, 21.8, 43.6, 56.0, 80.0, 96.0, 121.0, 143.0, 165.0, 197.0, 216.0, 244.0, 269.0, 290.0, 322.0, 344.0, 374.0, 403.0, 431.0, 459.0, 487.0, 510.0, 540.0, 560.0, 745.0, 779.0, 814.0, 852.0, 888.0, 922.0, 985.0, 1020.0, 1061.0, 1098.0, 1280.0, 1320.0, 1360.0, 1410.0, 1570.0, 1620.0, 1760.0, 1810.0, 2010.0, 2100.0, 2190.0, 2290.0, 2380.0, 2470.0, 2570.0, 2670.0, 2780.0, 2860.0, 2960.0, 3060.0, 3150.0, 3250.0, 3741.0, 3821.0, 3906.0, 3996.0, 4082.0, 4165.0, 4360.0, 4448.0, 4540.0, 4630.0, 4990.0, 5070.0, 5160.0, 5250.0, 5920.0, 6030.0, 6290.0, 6390.0, 9920.0, 10110.0, 10310.0, 10520.0, 10720.0, 10920.0, 11470.0, 11680.0, 11910.0, 12120.0, 12710.0, 12890.0, 13090.0, 13300.0, 15300.0, 15600.0, 16000.0, 16200.0, 32400.0, 32900.0, 33400.0, 33900.0, 41600.0, 42300.0, 43200.0, 43759.0, null, 172930.0], "Electron affinity": -0.31}, "Lu": {"Atomic mass": 174.967, "Atomic no": 71, "Atomic orbitals": {"1s": -2146.885351, "2p": -334.330902, "2s": -349.390492, "3d": -58.592982, "3p": -71.538779, "3s": -78.462398, "4d": -7.113364, "4f": -0.568096, "4p": -12.250904, "4s": -15.08337, "5d": -0.103686, "5p": -1.111991, "5s": -1.872086, "6s": -0.155112}, "Atomic radius": 1.75, "Atomic radius calculated": 2.17, "Boiling point": "3675 K", "Brinell hardness": "893 MN m-2", "Bulk modulus": "48 GPa", "Coefficient of linear thermal expansion": "9.9 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9841 kg m-3", "Electrical resistivity": "58 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d1.6s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.001}, "Liquid range": "1750 K", "Melting point": "1925 K", "Mendeleev no": 20, "Mineral hardness": "no data", "Molar volume": "17.78 cm3", "Name": "Lutetium", "Oxidation states": [3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.001, "ionic_radius": 0.861}}, "VIII": {"": {"crystal_radius": 1.117, "ionic_radius": 0.977}}, "IX": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}}}, "Superconduction temperature": "0.022 K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.24, "Velocity of sound": "no data m s-1", "Vickers hardness": "1160 MN m-2", "X": 1.27, "Youngs modulus": "69 GPa", "Metallic radius": 1.735, "iupac_ordering": 33, "IUPAC ordering": 33, "Ground level": "2D3/2", "Ionization energies": [5.425871, 14.13, 20.9594, 45.249, 66.8, 98.0, 117.0, 136.0, 159.0, 185.0, 205.0, 238.0, 276.0, 305.0, 328.0, 361.0, 399.0, 438.0, 476.0, 520.0, 560.0, 600.0, 630.0, 670.0, 713.0, 941.0, 985.0, 1032.0, 1081.0, 1130.0, 1178.0, 1242.0, 1292.0, 1345.0, 1395.0, 1591.0, 1641.0, 1696.0, 1747.0, 1875.0, 1933.0, 2067.0, 2125.5, 3590.0, 3706.0, 3828.0, 3960.0, 4086.0, 4211.0, 4403.0, 4532.0, 4673.0, 4803.0, 5168.0, 5282.0, 5408.0, 5525.0, 5937.0, 6070.0, 6326.0, 6452.0, 14228.0, 14542.0, 14890.0, 15211.0, 16730.0, 17120.0, 17610.0, 17928.05, 72322.91, 73804.8], "Electron affinity": 0.23887}, "Md": {"Atomic mass": 258.0, "Atomic no": 101, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f13.7s2", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 36, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Mendelevium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.46, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 20, "IUPAC ordering": 20, "Ground level": "2F\u00b07/2", "Ionization energies": [6.58, 12.4, 24.3, 40.0, 54.1, 76.0, 96.0, 115.1, 143.9, 162.0, 187.0, 215.0, 240.0, 260.0, 282.0, 307.0, 334.0, 360.0, 386.0, 412.0, 438.0, 462.0, 486.0, 659.0, 690.0, 723.0, 760.0, 794.0, 828.0, 885.0, 920.0, 958.0, 994.0, 1160.0, 1210.0, 1250.0, 1290.0, 1430.0, 1480.0, 1620.0, 1660.0, 1840.0, 1930.0, 2020.0, 2110.0, 2200.0, 2290.0, 2390.0, 2480.0, 2580.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3513.0, 3592.0, 3675.0, 3762.0, 3845.0, 3926.0, 4109.0, 4194.0, 4286.0, 4371.0, 4720.0, 4800.0, 4890.0, 4970.0, 5580.0, 5680.0, 5930.0, 6030.0, 9430.0, 9620.0, 9810.0, 10020.0, 10220.0, 10410.0, 10930.0, 11130.0, 11350.0, 11560.0, 12130.0, 12310.0, 12500.0, 12680.0, 14560.0, 14800.0, 15200.0, 15400.0, 31000.0, 31500.0, 32000.0, 32500.0, 39500.0, 40100.0, 41000.0, 41548.0, null, 164764.0], "Electron affinity": 0.98}, "Mg": {"Atomic mass": 24.305, "Atomic no": 12, "Atomic orbitals": {"1s": -45.973167, "2p": -1.71897, "2s": -2.903746, "3s": -0.175427}, "Atomic radius": 1.5, "Atomic radius calculated": 1.45, "Boiling point": "1363 K", "Brinell hardness": "260 MN m-2", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "8.2 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1738 kg m-3", "Electrical resistivity": "4.4 10-8 Ω m", "Electronic structure": "[Ne].3s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.86}, "Liquid range": "440 K", "Melting point": "923 K", "Mendeleev no": 73, "Mineral hardness": "2.5", "Molar volume": "14.00 cm3", "Name": "Magnesium", "Oxidation states": [1, 2], "Poissons ratio": "0.29", "Reflectivity": "74 %", "Refractive index": "no data", "Rigidity modulus": "17 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VIII": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "160 W m-1 K-1", "Van der waals radius": 1.73, "Velocity of sound": "4602 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.31, "Youngs modulus": "45 GPa", "NMR Quadrupole Moment": {"Mg-25": 199.4}, "Metallic radius": 1.6, "iupac_ordering": 16, "IUPAC ordering": 16, "Ground level": "1S0", "Ionization energies": [7.646236, 15.035271, 80.1436, 109.2654, 141.33, 186.76, 225.02, 265.924, 327.99, 367.489, 1761.80488, 1962.66366], "Electron affinity": -0.42}, "Mn": {"Atomic mass": 54.938045, "Atomic no": 25, "Atomic orbitals": {"1s": -233.696912, "2p": -23.066297, "2s": -26.866646, "3d": -0.26654, "3p": -1.99145, "3s": -3.076637, "4s": -0.191136}, "Atomic radius": 1.4, "Atomic radius calculated": 1.61, "Boiling point": "2334 K", "Brinell hardness": "196 MN m-2", "Bulk modulus": "120 GPa", "Coefficient of linear thermal expansion": "21.7 x10-6K-1", "Common oxidation states": [2, 4, 7], "Critical temperature": "no data K", "Density of solid": "7470 kg m-3", "Electrical resistivity": "144 10-8 Ω m", "Electronic structure": "[Ar].3d5.4s2", "ICSD oxidation states": [2, 3, 4, 7], "Ionic radii": {"2": 0.97, "3": 0.785, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Ionic radii hs": {"2": 0.97, "3": 0.785}, "Ionic radii ls": {"2": 0.81, "3": 0.72, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Liquid range": "815 K", "Melting point": "1519 K", "Mendeleev no": 60, "Mineral hardness": "6.0", "Molar volume": "7.35 cm3", "Name": "Manganese", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "V": {"High Spin": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"Low Spin": {"crystal_radius": 0.81, "ionic_radius": 0.67}, "High Spin": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VII": {"High Spin": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "3": {"V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}, "5": {"IV": {"": {"crystal_radius": 0.47, "ionic_radius": 0.33}}}, "6": {"IV": {"": {"crystal_radius": 0.395, "ionic_radius": 0.255}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "7.8 W m-1 K-1", "Van der waals radius": 2.05, "Velocity of sound": "5150 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.55, "Youngs modulus": "198 GPa", "NMR Quadrupole Moment": {"Mn-55": 330.1}, "Metallic radius": 1.292, "iupac_ordering": 61, "IUPAC ordering": 61, "Ground level": "6S5/2", "Ionization energies": [7.434038, 15.63999, 33.668, 51.21, 72.41, 95.604, 119.203, 195.5, 221.89, 248.6, 286.1, 314.4, 343.6, 402.95, 435.172, 1133.7, 1224.1, 1320.3, 1430.9, 1537.2, 1643.2, 1788.7, 1879.873, 8140.7872, 8571.9488], "Electron affinity": -0.52}, "Mo": {"Atomic mass": 95.94, "Atomic no": 42, "Atomic orbitals": {"1s": -709.232119, "2p": -90.791541, "2s": -98.503638, "3d": -8.257721, "3p": -13.71481, "3s": -16.681545, "4d": -0.153347, "4p": -1.39005, "4s": -2.234824, "5s": -0.14788}, "Atomic radius": 1.45, "Atomic radius calculated": 1.9, "Boiling point": "4912 K", "Brinell hardness": "1500 MN m-2", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "4.8 x10-6K-1", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "10280 kg m-3", "Electrical resistivity": "5.5 10-8 Ω m", "Electronic structure": "[Kr].4d5.5s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.83, "4": 0.79, "5": 0.75, "6": 0.73}, "Liquid range": "2016 K", "Melting point": "2896 K", "Mendeleev no": 56, "Mineral hardness": "5.5", "Molar volume": "9.38 cm3", "Name": "Molybdenum", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.31", "Reflectivity": "58 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "4": {"VI": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}}, "5": {"IV": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.75, "ionic_radius": 0.61}}}, "6": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "V": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}, "VI": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VII": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}}, "Superconduction temperature": "0.915 K", "Thermal conductivity": "139 W m-1 K-1", "Van der waals radius": 2.17, "Velocity of sound": "6190 m s-1", "Vickers hardness": "1530 MN m-2", "X": 2.16, "Youngs modulus": "329 GPa", "Metallic radius": 1.402, "iupac_ordering": 57, "IUPAC ordering": 57, "Ground level": "7S3", "Ionization energies": [7.09243, 16.16, 27.13, 40.33, 54.417, 68.82704, 125.638, 143.6, 164.12, 186.3, 209.3, 230.28, 279.1, 302.6, 544.0, 591.0, 646.0, 702.0, 758.0, 829.0, 890.0, 953.0, 1019.0, 1082.0, 1263.0, 1319.6, 1385.1, 1462.0, 1537.0, 1587.0, 1730.1, 1790.93, 4259.0, 4430.0, 4618.0, 4800.0, 5084.0, 5287.0, 5548.0, 5713.194, 23810.654, 24572.156], "Electron affinity": 0.74733}, "N": {"Atomic mass": 14.0067, "Atomic no": 7, "Atomic orbitals": {"1s": -14.011501, "2p": -0.266297, "2s": -0.676151}, "Atomic radius": 0.65, "Atomic radius calculated": 0.56, "Boiling point": "77.36 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "126.2 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p3", "ICSD oxidation states": [1, 3, 5, -1, -3, -2], "Ionic radii": {"-3": 1.32, "3": 0.3, "5": 0.27}, "Liquid range": "14.31 K", "Melting point": "63.05 K", "Mendeleev no": 100, "Mineral hardness": "no data", "Molar volume": "13.54 cm3", "Name": "Nitrogen", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000298 (gas; liquid 1.197)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-3": {"IV": {"": {"crystal_radius": 1.32, "ionic_radius": 1.46}}}, "3": {"VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}, "5": {"III": {"": {"crystal_radius": 0.044, "ionic_radius": -0.104}}, "VI": {"": {"crystal_radius": 0.27, "ionic_radius": 0.13}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02583 W m-1 K-1", "Van der waals radius": 1.55, "Velocity of sound": "333.6 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"N-14": 20.44}, "Metallic radius": "no data", "iupac_ordering": 91, "IUPAC ordering": 91, "Ground level": "4S\u00b03/2", "Ionization energies": [14.53413, 29.60125, 47.4453, 77.4735, 97.8901, 552.06733, 667.046121], "Electron affinity": -0.07}, "Na": {"Atomic mass": 22.98976928, "Atomic no": 11, "Atomic orbitals": {"1s": -37.719975, "2p": -1.060636, "2s": -2.063401, "3s": -0.103415}, "Atomic radius": 1.8, "Atomic radius calculated": 1.9, "Boiling point": "1156 K", "Brinell hardness": "0.69 MN m-2", "Bulk modulus": "6.3 GPa", "Coefficient of linear thermal expansion": "71 x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2573 K", "Density of solid": "968 kg m-3", "Electrical resistivity": "4.9 10-8 Ω m", "Electronic structure": "[Ne].3s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.16}, "Liquid range": "785.13 K", "Melting point": "370.87 K", "Mendeleev no": 11, "Mineral hardness": "0.5", "Molar volume": "23.78 cm3", "Name": "Sodium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "3.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "V": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "VIII": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "IX": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}, "XII": {"": {"crystal_radius": 1.53, "ionic_radius": 1.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m-1 K-1", "Van der waals radius": 2.27, "Velocity of sound": "3200 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.93, "Youngs modulus": "10 GPa", "NMR Quadrupole Moment": {"Na-23": 104.1}, "Metallic radius": 1.86, "iupac_ordering": 10, "IUPAC ordering": 10, "Ground level": "2S1/2", "Ionization energies": [5.13907696, 47.28636, 71.62, 98.936, 138.404, 172.23, 208.504, 264.192, 299.856, 1465.134502, 1648.7022], "Electron affinity": 0.54792625}, "Nb": {"Atomic mass": 92.90638, "Atomic no": 41, "Atomic orbitals": {"1s": -673.76253, "2p": -85.272175, "2s": -92.74086, "3d": -7.339839, "3p": -12.552855, "3s": -15.393727, "4d": -0.125252, "4p": -1.250049, "4s": -2.036693, "5s": -0.144272}, "Atomic radius": 1.45, "Atomic radius calculated": 1.98, "Boiling point": "5017 K", "Brinell hardness": "736 MN m-2", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "7.3 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "8570 kg m-3", "Electrical resistivity": "15.2 10-8 Ω m", "Electronic structure": "[Kr].4d4.5s1", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2267 K", "Melting point": "2750 K", "Mendeleev no": 53, "Mineral hardness": "6.0", "Molar volume": "10.83 cm3", "Name": "Niobium", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.40", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "38 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VIII": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "5": {"IV": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "9.25 K", "Thermal conductivity": "54 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "3480 m s-1", "Vickers hardness": "1320 MN m-2", "X": 1.6, "Youngs modulus": "105 GPa", "Metallic radius": 1.473, "iupac_ordering": 54, "IUPAC ordering": 54, "Ground level": "6D1/2", "Ionization energies": [6.75885, 14.32, 25.04, 37.611, 50.5728, 102.069, 119.1, 136.0, 159.2, 180.0, 200.28, 246.1, 268.59, 482.5, 530.0, 581.0, 636.0, 688.0, 758.0, 816.0, 877.0, 940.0, 1000.0, 1176.0, 1230.6, 1293.7, 1368.0, 1439.0, 1488.0, 1625.9, 1684.97, 4020.1, 4187.0, 4369.0, 4540.0, 4815.0, 5011.0, 5265.0, 5426.066, 22648.046, 23388.801], "Electron affinity": 0.917407}, "Nd": {"Atomic mass": 144.242, "Atomic no": 60, "Atomic orbitals": {"1s": -1509.698955, "2p": -224.351816, "2s": -236.613572, "3d": -35.754515, "3p": -45.791219, "3s": -51.161263, "4d": -4.377027, "4f": -0.179508, "4p": -7.96782, "4s": -10.000891, "5p": -0.798503, "5s": -1.334934, "6s": -0.125796}, "Atomic radius": 1.85, "Atomic radius calculated": 2.06, "Boiling point": "3373 K", "Brinell hardness": "265 MN m-2", "Bulk modulus": "32 GPa", "Coefficient of linear thermal expansion": "9.6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6800 kg m-3", "Electrical resistivity": "64.3 10-8 Ω m", "Electronic structure": "[Xe].4f4.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.43, "3": 1.123}, "Liquid range": "2076 K", "Melting point": "1297 K", "Mendeleev no": 30, "Mineral hardness": "no data", "Molar volume": "20.59 cm3", "Name": "Neodymium", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "16 GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.123, "ionic_radius": 0.983}}, "VIII": {"": {"crystal_radius": 1.249, "ionic_radius": 1.109}}, "IX": {"": {"crystal_radius": 1.303, "ionic_radius": 1.163}}, "XII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.39, "Velocity of sound": "2330 m s-1", "Vickers hardness": "343 MN m-2", "X": 1.14, "Youngs modulus": "41 GPa", "Metallic radius": 1.821, "iupac_ordering": 44, "IUPAC ordering": 44, "Ground level": "5I4", "Ionization energies": [5.525, 10.783, 22.09, 40.6, 60.0, 84.0, 99.0, 114.0, 136.0, 152.0, 168.0, 195.0, 221.0, 243.0, 389.0, 420.0, 453.0, 489.0, 522.0, 562.0, 602.0, 638.0, 678.0, 714.0, 859.0, 896.0, 939.0, 978.0, 1049.0, 1092.0, 1191.0, 1238.42, 2134.0, 2224.0, 2321.0, 2425.0, 2525.0, 2627.0, 2758.0, 2861.0, 2974.0, 3078.0, 3371.0, 3465.0, 3567.0, 3662.0, 3891.0, 3997.0, 4198.0, 4302.0, 9742.0, 10002.0, 10288.0, 10555.0, 11384.0, 11694.0, 12082.0, 12341.66, 50339.59, 51515.58], "Electron affinity": 0.0974933}, "Ne": {"Atomic mass": 20.1797, "Atomic no": 10, "Atomic orbitals": {"1s": -30.305855, "2p": -0.498034, "2s": -1.322809}, "Atomic radius": "no data", "Atomic radius calculated": 0.38, "Boiling point": "27.07 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "44.4 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p6", "Liquid range": "2.51 K", "Max oxidation state": 0.0, "Melting point": "24.56 K", "Mendeleev no": 2, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "13.23 cm3", "Name": "Neon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000067", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.0491 W m-1 K-1", "Van der waals radius": 1.54, "Velocity of sound": "936 m s-1", "Vickers hardness": "no data MN m-2", "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ne-21": 101.55}, "Metallic radius": "no data", "iupac_ordering": 4, "IUPAC ordering": 4, "Ground level": "1S0", "Ionization energies": [21.564541, 40.96297, 63.4233, 97.19, 126.247, 157.934, 207.271, 239.097, 1195.80784, 1362.19916], "Electron affinity": -1.22}, "Ni": {"Atomic mass": 58.6934, "Atomic no": 28, "Atomic orbitals": {"1s": -297.870824, "2p": -30.868027, "2s": -35.312112, "3d": -0.348699, "3p": -2.594158, "3s": -3.950717, "4s": -0.210764}, "Atomic radius": 1.35, "Atomic radius calculated": 1.49, "Boiling point": "3186 K", "Brinell hardness": "700 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.4 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8908 kg m-3", "Electrical resistivity": "7.2 10-8 Ω m", "Electronic structure": "[Ar].3d8.4s2", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"3": 0.74}, "Ionic radii hs": {"3": 0.74}, "Ionic radii ls": {"2": 0.83, "3": 0.7, "4": 0.62}, "Liquid range": "1458 K", "Melting point": "1728 K", "Mendeleev no": 67, "Mineral hardness": "4.0", "Molar volume": "6.59 cm3", "Name": "Nickel", "Oxidation states": [-1, 1, 2, 3, 4], "Poissons ratio": "0.31", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "76 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "IVSQ": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.7, "ionic_radius": 0.56}, "High Spin": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "4": {"VI": {"Low Spin": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "91 W m-1 K-1", "Van der waals radius": 1.97, "Velocity of sound": "4970 m s-1", "Vickers hardness": "638 MN m-2", "X": 1.91, "Youngs modulus": "200 GPa", "NMR Quadrupole Moment": {"Ni-61": 162.15}, "Metallic radius": 1.246, "iupac_ordering": 70, "IUPAC ordering": 70, "Ground level": "3F4", "Ionization energies": [7.639878, 18.168838, 35.187, 54.92, 76.06, 108.0, 132.0, 162.0, 193.2, 224.7, 319.5, 351.6, 384.5, 429.3, 462.8, 495.4, 571.07, 607.02, 1541.0, 1646.0, 1758.0, 1880.0, 2008.1, 2130.5, 2295.6, 2399.259, 10288.8862, 10775.386], "Electron affinity": 1.1571612}, "No": {"Atomic mass": 259.0, "Atomic no": 102, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Rn].5f14.7s2", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 35, "Mineral hardness": "no data", "Molar volume": "no data cm3", "Name": "Nobelium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m-1 K-1", "Van der waals radius": 2.46, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 19, "IUPAC ordering": 19, "Ground level": "1S0", "Ionization energies": [6.62621, 12.93, 25.8, 41.5, 60.0, 74.0, 97.0, 119.0, 140.0, 170.0, 187.0, 216.0, 246.0, 267.0, 285.0, 312.0, 341.0, 367.0, 394.0, 422.0, 448.0, 475.0, 496.0, 520.0, 701.0, 734.0, 768.0, 805.0, 840.0, 875.0, 934.0, 969.0, 1010.0, 1045.0, 1220.0, 1260.0, 1300.0, 1350.0, 1500.0, 1550.0, 1680.0, 1730.0, 1920.0, 2010.0, 2110.0, 2200.0, 2290.0, 2380.0, 2470.0, 2570.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3140.0, 3627.0, 3705.0, 3790.0, 3878.0, 3962.0, 4045.0, 4234.0, 4320.0, 4413.0, 4500.0, 4850.0, 4930.0, 5030.0, 5110.0, 5750.0, 5850.0, 6110.0, 6210.0, 9680.0, 9860.0, 10060.0, 10270.0, 10470.0, 10660.0, 11200.0, 11410.0, 11630.0, 11840.0, 12420.0, 12600.0, 12800.0, 12980.0, 15000.0, 15200.0, 15600.0, 15800.0, 31700.0, 32200.0, 32700.0, 33200.0, 40500.0, 41200.0, 42100.0, 42632.0, null, 168806.0], "Electron affinity": -2.33}, "Np": {"Atomic mass": 237.0, "Atomic no": 93, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4273 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "20450 kg m-3", "Electrical resistivity": "120 10-8 Ω m", "Electronic structure": "[Rn].5f4.6d1.7s2", "Ionic radii": {"2": 1.24, "3": 1.15, "4": 1.01, "5": 0.89, "6": 0.86, "7": 0.85}, "Liquid range": "3363 K", "Melting point": "910 K", "Mendeleev no": 44, "Mineral hardness": "no data", "Molar volume": "11.59 cm3", "Name": "Neptunium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}, "3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}, "5": {"VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}, "6": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "7": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m-1 K-1", "Van der waals radius": 2.39, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.36, "Youngs modulus": "no data GPa", "Metallic radius": 1.503, "iupac_ordering": 28, "IUPAC ordering": 28, "Ground level": "6L11/2", "Ionization energies": [6.26554, 11.5, 19.7, 33.8, 48.0, 65.0, 92.0, 107.0, 121.0, 136.0, 151.0, 179.0, 196.0, 233.0, 252.0, 355.0, 382.0, 408.0, 438.0, 466.0, 495.0, 535.0, 565.0, 596.0, 626.0, 770.0, 810.0, 850.0, 880.0, 980.0, 1020.0, 1130.0, 1170.0, 1280.0, 1360.0, 1430.0, 1510.0, 1590.0, 1670.0, 1740.0, 1820.0, 1910.0, 1990.0, 2070.0, 2140.0, 2230.0, 2310.0, 2675.0, 2745.0, 2817.0, 2894.0, 2969.0, 3041.0, 3181.0, 3255.0, 3338.0, 3413.0, 3718.0, 3792.0, 3872.0, 3947.0, 4353.0, 4441.0, 4658.0, 4744.0, 7610.0, 7770.0, 7950.0, 8130.0, 8310.0, 8480.0, 8890.0, 9070.0, 9270.0, 9450.0, 9970.0, 10130.0, 10300.0, 10470.0, 11730.0, 11930.0, 12320.0, 12500.0, 25870.0, 26300.0, 26770.0, 27210.0, 31910.0, 32500.0, 33300.0, 33722.2, 132901.8, 135202.0], "Electron affinity": 0.48}, "O": {"Atomic mass": 15.9994, "Atomic no": 8, "Atomic orbitals": {"1s": -18.758245, "2p": -0.338381, "2s": -0.871362}, "Atomic radius": 0.6, "Atomic radius calculated": 0.48, "Boiling point": "90.2 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2], "Critical temperature": "154.6 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[He].2s2.2p4", "ICSD oxidation states": [-2], "Ionic radii": {"-2": 1.26}, "Liquid range": "35.4 K", "Melting point": "54.8 K", "Mendeleev no": 101, "Mineral hardness": "no data", "Molar volume": "17.36 cm3", "Name": "Oxygen", "Oxidation states": [-2, -1, 1, 2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000271 (gas; liquid 1.221)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"II": {"": {"crystal_radius": 1.21, "ionic_radius": 1.35}}, "III": {"": {"crystal_radius": 1.22, "ionic_radius": 1.36}}, "IV": {"": {"crystal_radius": 1.24, "ionic_radius": 1.38}}, "VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.4}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02658 W m-1 K-1", "Van der waals radius": 1.52, "Velocity of sound": "317.5 m s-1", "Vickers hardness": "no data MN m-2", "X": 3.44, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"O-17": -25.58}, "Metallic radius": "no data", "iupac_ordering": 97, "IUPAC ordering": 97, "Ground level": "3P2", "Ionization energies": [13.618055, 35.12112, 54.93554, 77.4135, 113.899, 138.1189, 739.32683, 871.409883], "Electron affinity": 1.4611053}, "Os": {"Atomic mass": 190.23, "Atomic no": 76, "Atomic orbitals": {"1s": -2475.238617, "2p": -393.15408, "2s": -409.522396, "3d": -72.497183, "3p": -86.837047, "3s": -94.501324, "4d": -10.176082, "4f": -2.321175, "4p": -16.119671, "4s": -19.362527, "5d": -0.296791, "5p": -1.757404, "5s": -2.738293, "6s": -0.191489}, "Atomic radius": 1.3, "Atomic radius calculated": 1.85, "Boiling point": "5285 K", "Brinell hardness": "3920 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.1 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "22610 kg m-3", "Electrical resistivity": "8.1 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d6.6s2", "Ionic radii": {"4": 0.77, "5": 0.715, "6": 0.685, "7": 0.665, "8": 0.53}, "Liquid range": "1979 K", "Melting point": "3306 K", "Mendeleev no": 63, "Mineral hardness": "7.0", "Molar volume": "8.42 cm3", "Name": "Osmium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "222 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.715, "ionic_radius": 0.575}}}, "6": {"V": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VI": {"": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "7": {"VI": {"": {"crystal_radius": 0.665, "ionic_radius": 0.525}}}, "8": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "0.66 K", "Thermal conductivity": "88 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "4940 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": 1.352, "iupac_ordering": 62, "IUPAC ordering": 62, "Ground level": "5D4", "Ionization energies": [8.43823, 17.0, 25.0, 41.0, 55.0, 70.1, 85.1, 102.02, 168.7, 190.0, 213.0, 235.0, 269.0, 298.0, 322.0, 367.0, 410.0, 436.0, 470.0, 520.0, 570.0, 620.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 970.0, 1015.0, 1262.0, 1311.0, 1364.0, 1420.0, 1474.0, 1528.0, 1606.0, 1660.0, 1720.0, 1776.0, 1996.0, 2052.0, 2112.0, 2168.0, 2336.0, 2400.0, 2552.0, 2615.5, 4374.0, 4501.0, 4635.0, 4779.0, 4917.0, 5052.0, 5280.0, 5421.0, 5575.0, 5717.0, 6115.0, 6240.0, 6376.0, 6503.0, 7039.0, 7185.0, 7468.0, 7610.0, 16560.0, 16900.0, 17270.0, 17620.0, 19600.0, 20030.0, 20570.0, 20920.6, 83976.21, 85614.4], "Electron affinity": 1.0778013}, "P": {"Atomic mass": 30.973762, "Atomic no": 15, "Atomic orbitals": {"1s": -76.061897, "2p": -4.576617, "2s": -6.329346, "3p": -0.20608, "3s": -0.512364}, "Atomic radius": 1.0, "Atomic radius calculated": 0.98, "Boiling point": "550 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "994 K", "Density of solid": "1823 kg m-3", "Electrical resistivity": "about 10 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p3", "ICSD oxidation states": [3, 4, 5, -2, -3, -1], "Ionic radii": {"3": 0.58, "5": 0.52}, "Liquid range": "232.7 K", "Melting point": "(white P) 317.3 K", "Mendeleev no": 90, "Mineral hardness": "no data", "Molar volume": "17.02 cm3", "Name": "Phosphorus", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001212", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}, "5": {"IV": {"": {"crystal_radius": 0.31, "ionic_radius": 0.17}}, "V": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}, "VI": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.236 W m-1 K-1", "Van der waals radius": 1.8, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.19, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 90, "IUPAC ordering": 90, "Ground level": "4S\u00b03/2", "Ionization energies": [10.486686, 19.76949, 30.20264, 51.44387, 65.02511, 220.43, 263.57, 309.6, 372.31, 424.4, 479.44, 560.62, 611.741, 2816.90879, 3069.8416], "Electron affinity": 0.7466071}, "Pa": {"Atomic mass": 231.03588, "Atomic no": 91, "Atomic orbitals": {"1s": -3606.333629, "2p": -603.470278, "2s": -623.870431, "3d": -127.781168, "3p": -146.485678, "3s": -156.466742, "4d": -25.933121, "4f": -14.105747, "4p": -34.48293, "4s": -39.064507, "5d": -3.659928, "5f": -0.316813, "5p": -6.709821, "5s": -8.463463, "6d": -0.142481, "6p": -0.799756, "6s": -1.287232, "7s": -0.129653}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "15370 kg m-3", "Electrical resistivity": "18 10-8 Ω m", "Electronic structure": "[Rn].5f2.6d1.7s2", "Ionic radii": {"3": 1.16, "4": 1.04, "5": 0.92}, "Liquid range": "no data K", "Melting point": "1841 K", "Mendeleev no": 46, "Mineral hardness": "no data", "Molar volume": "15.18 cm3", "Name": "Protactinium", "Oxidation states": [3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}}, "4": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "5": {"VI": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 1.05, "ionic_radius": 0.91}}, "IX": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "1.4 K", "Thermal conductivity": "47 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.5, "Youngs modulus": "no data GPa", "Metallic radius": 1.642, "iupac_ordering": 30, "IUPAC ordering": 30, "Ground level": "4K11/2", "Ionization energies": [5.89, 11.9, 18.6, 30.9, 44.3, 72.0, 85.1, 98.9, 111.0, 137.0, 153.0, 187.0, 203.0, 292.0, 316.0, 342.0, 369.0, 395.0, 423.0, 460.0, 488.0, 518.0, 546.0, 690.0, 720.0, 760.0, 790.0, 880.0, 920.0, 1020.0, 1060.0, 1150.0, 1220.0, 1300.0, 1370.0, 1450.0, 1520.0, 1600.0, 1670.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2130.0, 2483.0, 2550.0, 2620.0, 2696.0, 2766.0, 2837.0, 2968.0, 3040.0, 3119.0, 3193.0, 3488.0, 3558.0, 3637.0, 3709.0, 4077.0, 4161.0, 4370.0, 4454.0, 7181.0, 7341.0, 7510.0, 7690.0, 7870.0, 8040.0, 8410.0, 8590.0, 8780.0, 8960.0, 9460.0, 9620.0, 9790.0, 9950.0, 11100.0, 11290.0, 11660.0, 11840.0, 24660.0, 25080.0, 25540.0, 25970.0, 30230.0, 30800.0, 31520.0, 31971.6, 126296.6, 128507.1], "Electron affinity": 0.55}, "Pb": {"Atomic mass": 207.2, "Atomic no": 82, "Atomic orbitals": {"1s": -2901.078061, "2p": -470.877785, "2s": -488.843335, "3d": -91.889924, "3p": -107.950391, "3s": -116.526852, "4d": -15.030026, "4f": -5.592532, "4p": -21.990564, "4s": -25.75333, "5d": -0.902393, "5p": -2.941657, "5s": -4.206797, "6p": -0.141831, "6s": -0.357187}, "Atomic radius": 1.8, "Atomic radius calculated": 1.54, "Boiling point": "2022 K", "Brinell hardness": "38.3 MN m-2", "Bulk modulus": "46 GPa", "Coefficient of linear thermal expansion": "28.9 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "11340 kg m-3", "Electrical resistivity": "21 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p2", "ICSD oxidation states": [2, 4], "Ionic radii": {"2": 1.33, "4": 0.915}, "Liquid range": "1421.39 K", "Melting point": "600.61 K", "Mendeleev no": 82, "Mineral hardness": "1.5", "Molar volume": "18.26 cm3", "Name": "Lead", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.44", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "5.6 GPa", "Shannon radii": {"2": {"IVPY": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}, "VII": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "X": {"": {"crystal_radius": 1.54, "ionic_radius": 1.4}}, "XI": {"": {"crystal_radius": 1.59, "ionic_radius": 1.45}}, "XII": {"": {"crystal_radius": 1.63, "ionic_radius": 1.49}}}, "4": {"IV": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "V": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VI": {"": {"crystal_radius": 0.915, "ionic_radius": 0.775}}, "VIII": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}}, "Superconduction temperature": "7.2 K", "Thermal conductivity": "35 W m-1 K-1", "Van der waals radius": 2.02, "Velocity of sound": "1260 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.33, "Youngs modulus": "16 GPa", "Metallic radius": 1.75, "iupac_ordering": 82, "IUPAC ordering": 82, "Ground level": "1/2,1/2)0", "Ionization energies": [7.4166799, 15.032499, 31.9373, 42.33256, 68.8, 82.9, 100.1, 120.0, 138.0, 158.0, 182.0, 203.0, 224.0, 245.1, 338.1, 374.0, 401.0, 427.0, 478.0, 507.0, 570.0, 610.0, 650.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1050.0, 1120.0, 1180.0, 1240.0, 1300.0, 1360.0, 1430.0, 1704.0, 1760.0, 1819.0, 1884.0, 1945.0, 2004.0, 2101.0, 2163.0, 2230.0, 2292.0, 2543.0, 2605.0, 2671.0, 2735.0, 2965.0, 3036.0, 3211.0, 3282.1, 5414.0, 5555.0, 5703.0, 5862.0, 6015.0, 6162.0, 6442.0, 6597.0, 6767.0, 6924.0, 7362.0, 7500.0, 7650.0, 7790.0, 8520.0, 8680.0, 9000.0, 9150.0, 19590.0, 19970.0, 20380.0, 20750.0, 23460.0, 23940.0, 24550.0, 24938.2, 99491.85, 101336.4], "Electron affinity": 0.3567212}, "Pd": {"Atomic mass": 106.42, "Atomic no": 46, "Atomic orbitals": {"1s": -860.134909, "2p": -114.408286, "2s": -123.105078, "3d": -12.132197, "3p": -18.580798, "3s": -22.060898, "4d": -0.160771, "4p": -1.815215, "4s": -2.889173}, "Atomic radius": 1.4, "Atomic radius calculated": 1.69, "Boiling point": "3236 K", "Brinell hardness": "37.3 MN m-2", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "11.8 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "12023 kg m-3", "Electrical resistivity": "10.8 10-8 Ω m", "Electronic structure": "[Kr].4d10", "ICSD oxidation states": [2, 4], "Ionic radii": {"1": 0.73, "2": 1.0, "3": 0.9, "4": 0.755}, "Liquid range": "1407.95 K", "Melting point": "1828.05 K", "Mendeleev no": 69, "Mineral hardness": "4.75", "Molar volume": "8.56 cm3", "Name": "Palladium", "Oxidation states": [2, 4], "Poissons ratio": "0.39", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "4": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "3070 m s-1", "Vickers hardness": "461 MN m-2", "X": 2.2, "Youngs modulus": "121 GPa", "Metallic radius": 1.376, "iupac_ordering": 69, "IUPAC ordering": 69, "Ground level": "1S0", "Ionization energies": [8.336839, 19.43, 32.93, 46.0, 61.0, 84.1, 101.0, 120.0, 141.0, 159.9, 238.57, 260.0, 286.0, 311.0, 342.0, 369.1, 427.0, 457.5, 810.0, 869.0, 933.0, 1000.0, 1065.0, 1145.0, 1218.0, 1290.0, 1366.0, 1438.0, 1644.0, 1706.2, 1781.3, 1869.0, 1962.0, 2016.0, 2181.0, 2248.87, 5284.0, 5475.0, 5683.0, 5880.0, 6242.0, 6469.0, 6759.0, 6943.097, 28776.034, 29622.6], "Electron affinity": 0.5621412}, "Pm": {"Atomic mass": 145.0, "Atomic no": 61, "Atomic orbitals": {"1s": -1562.980284, "2p": -233.455114, "2s": -245.970548, "3d": -37.625433, "3p": -47.921132, "3s": -53.429311, "4d": -4.596822, "4f": -0.200159, "4p": -8.320495, "4s": -10.422756, "5p": -0.817702, "5s": -1.372265, "6s": -0.127053}, "Atomic radius": 1.85, "Atomic radius calculated": 2.05, "Boiling point": "3273 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "11 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7264 kg m-3", "Electrical resistivity": "about 75 10-8 Ω m", "Electronic structure": "[Xe].4f5.6s2", "Ionic radii": {"3": 1.11}, "Liquid range": "1900 K", "Melting point": "1373 K", "Mendeleev no": 29, "Mineral hardness": "no data", "Molar volume": "20.23 cm3", "Name": "Promethium", "Oxidation states": [3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.233, "ionic_radius": 1.093}}, "IX": {"": {"crystal_radius": 1.284, "ionic_radius": 1.144}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m-1 K-1", "Van der waals radius": 2.38, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.13, "Youngs modulus": "46 GPa", "Metallic radius": 1.811, "iupac_ordering": 43, "IUPAC ordering": 43, "Ground level": "6H\u00b05/2", "Ionization energies": [5.58187, 10.938, 22.44, 41.17, 61.7, 85.0, 101.0, 116.0, 138.0, 155.0, 174.0, 202.0, 229.0, 248.0, 269.0, 430.0, 462.0, 497.0, 534.0, 569.0, 609.0, 651.0, 689.0, 730.0, 767.0, 916.0, 956.0, 998.0, 1040.0, 1113.0, 1158.0, 1261.0, 1308.7, 2251.0, 2344.0, 2443.0, 2549.0, 2652.0, 2755.0, 2892.0, 2997.0, 3112.0, 3219.0, 3519.0, 3613.0, 3718.0, 3816.0, 4056.0, 4166.0, 4371.0, 4476.0, 10115.0, 10378.0, 10671.0, 10942.0, 11819.0, 12136.0, 12532.0, 12797.26, 52144.29, 53346.1], "Electron affinity": 0.129}, "Po": {"Atomic mass": 210.0, "Atomic no": 84, "Atomic orbitals": {"1s": -3050.988417, "2p": -498.77192, "2s": -517.275843, "3d": -99.256068, "3p": -115.898384, "3s": -124.783683, "4d": -17.173307, "4f": -7.206499, "4p": -24.481337, "4s": -28.42254, "5d": -1.386458, "5p": -3.655382, "5s": -5.027447, "6p": -0.217889, "6s": -0.493528}, "Atomic radius": 1.9, "Atomic radius calculated": 1.35, "Boiling point": "1235 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4], "Critical temperature": "no data K", "Density of solid": "9196 kg m-3", "Electrical resistivity": "40 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p4", "Ionic radii": {"4": 1.08, "6": 0.81}, "Liquid range": "708 K", "Melting point": "527 K", "Mendeleev no": 91, "Mineral hardness": "no data", "Molar volume": "22.97 cm3", "Name": "Polonium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}}, "6": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "20 W m-1 K-1", "Van der waals radius": 1.97, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.0, "Youngs modulus": "no data GPa", "Metallic radius": 1.53, "iupac_ordering": 93, "IUPAC ordering": 93, "Ground level": "3P2", "Ionization energies": [8.41807, 19.3, 27.3, 36.0, 57.0, 69.1, 108.0, 125.0, 146.1, 166.0, 186.0, 209.0, 235.0, 257.0, 281.0, 304.0, 416.0, 444.0, 473.0, 502.0, 560.0, 590.0, 670.0, 700.0, 740.0, 800.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1440.0, 1510.0, 1570.0, 1865.0, 1923.0, 1986.0, 2052.0, 2115.0, 2177.0, 2281.0, 2345.0, 2414.0, 2480.0, 2740.0, 2803.0, 2873.0, 2938.0, 3194.0, 3268.0, 3450.0, 3524.2, 5785.0, 5930.0, 6084.0, 6248.0, 6405.0, 6557.0, 6856.0, 7015.0, 7191.0, 7350.0, 7810.0, 7950.0, 8100.0, 8240.0, 9050.0, 9220.0, 9550.0, 9710.0, 20670.0, 21050.0, 21470.0, 21860.0, 24860.0, 25360.0, 25990.0, 26390.4, 105064.3, 106982.7], "Electron affinity": 1.407}, "Pr": {"Atomic mass": 140.90765, "Atomic no": 59, "Atomic orbitals": {"1s": -1457.338067, "2p": -215.418313, "2s": -227.426363, "3d": -33.913996, "3p": -43.692548, "3s": -48.924994, "4d": -4.154228, "4f": -0.155138, "4p": -7.613108, "4s": -9.577447, "5p": -0.778046, "5s": -1.296106, "6s": -0.124465}, "Atomic radius": 1.85, "Atomic radius calculated": 2.47, "Boiling point": "3563 K", "Brinell hardness": "481 MN m-2", "Bulk modulus": "29 GPa", "Coefficient of linear thermal expansion": "6.7 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6640 kg m-3", "Electrical resistivity": "70 10-8 Ω m", "Electronic structure": "[Xe].4f3.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.13, "4": 0.99}, "Liquid range": "2355 K", "Melting point": "1208 K", "Mendeleev no": 31, "Mineral hardness": "no data", "Molar volume": "20.80 cm3", "Name": "Praseodymium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "15 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "VIII": {"": {"crystal_radius": 1.266, "ionic_radius": 1.126}}, "IX": {"": {"crystal_radius": 1.319, "ionic_radius": 1.179}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.4, "Velocity of sound": "2280 m s-1", "Vickers hardness": "400 MN m-2", "X": 1.13, "Youngs modulus": "37 GPa", "Metallic radius": 1.828, "iupac_ordering": 45, "IUPAC ordering": 45, "Ground level": "4I\u00b09/2", "Ionization energies": [5.4702, 10.631, 21.6237, 38.981, 57.53, 82.0, 97.0, 112.0, 131.0, 148.0, 162.0, 196.0, 217.02, 350.0, 378.0, 412.0, 445.0, 478.0, 516.0, 554.0, 590.0, 627.0, 663.0, 803.0, 840.0, 880.0, 920.0, 985.0, 1028.0, 1124.0, 1169.9, 2019.0, 2108.0, 2202.0, 2304.0, 2400.0, 2501.0, 2628.0, 2729.0, 2838.0, 2941.0, 3227.0, 3319.0, 3419.0, 3512.0, 3729.0, 3832.0, 4030.0, 4130.0, 9378.0, 9632.0, 9913.0, 10175.0, 10959.0, 11262.0, 11641.0, 11895.89, 48571.71, 49722.25], "Electron affinity": 0.1092346}, "Pt": {"Atomic mass": 195.084, "Atomic no": 78, "Atomic orbitals": {"1s": -2613.096532, "2p": -417.96053, "2s": -434.858003, "3d": -78.400271, "3p": -93.309108, "3s": -101.274869, "4d": -11.419476, "4f": -3.038049, "4p": -17.697297, "4s": -21.110651, "5d": -0.273634, "5p": -1.884256, "5s": -2.950526, "6s": -0.161308}, "Atomic radius": 1.35, "Atomic radius calculated": 1.77, "Boiling point": "4098 K", "Brinell hardness": "392 MN m-2", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "8.8 x10-6K-1", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "21090 kg m-3", "Electrical resistivity": "10.6 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d9.6s1", "Ionic radii": {"2": 0.94, "4": 0.765, "5": 0.71}, "Liquid range": "2056.6 K", "Melting point": "2041.4 K", "Mendeleev no": 68, "Mineral hardness": "3.5", "Molar volume": "9.09 cm3", "Name": "Platinum", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "0.38", "Reflectivity": "73 %", "Refractive index": "no data", "Rigidity modulus": "61 GPa", "Shannon radii": {"2": {"IVSQ": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "2680 m s-1", "Vickers hardness": "549 MN m-2", "X": 2.28, "Youngs modulus": "168 GPa", "Metallic radius": 1.387, "iupac_ordering": 68, "IUPAC ordering": 68, "Ground level": "3D3", "Ionization energies": [8.95883, 18.56, 29.0, 43.0, 56.0, 75.0, 91.0, 109.0, 126.0, 144.9, 220.4, 245.0, 269.0, 293.0, 332.0, 358.0, 392.0, 445.0, 479.0, 507.0, 550.0, 610.0, 660.0, 710.0, 760.0, 820.0, 870.0, 930.0, 980.0, 1040.0, 1090.0, 1140.0, 1402.0, 1454.0, 1509.0, 1567.0, 1624.0, 1680.0, 1763.0, 1821.0, 1883.0, 1941.0, 2171.0, 2228.0, 2291.0, 2350.0, 2536.0, 2603.0, 2762.0, 2827.8, 4715.0, 4839.0, 4980.0, 5128.0, 5270.0, 5410.0, 5654.0, 5800.0, 5959.0, 6106.0, 6517.0, 6646.0, 6787.0, 6918.0, 7512.0, 7660.0, 7960.0, 8100.0, 17540.0, 17890.0, 18280.0, 18630.0, 20840.0, 21280.0, 21840.0, 22205.7, 88955.18, 90659.7], "Electron affinity": 2.125105}, "Pu": {"Atomic mass": 244.0, "Atomic no": 94, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "3503 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "19816 kg m-3", "Electrical resistivity": "150 10-8 Ω m", "Electronic structure": "[Rn].5f6.7s2", "Ionic radii": {"3": 1.14, "4": 1.0, "5": 0.88, "6": 0.85}, "Liquid range": "2590.5 K", "Melting point": "912.5 K", "Mendeleev no": 43, "Mineral hardness": "no data", "Molar volume": "12.29 cm3", "Name": "Plutonium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "43 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}}, "4": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "5": {"VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}, "6": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m-1 K-1", "Van der waals radius": 2.43, "Velocity of sound": "2260 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.28, "Youngs modulus": "96 GPa", "Metallic radius": 1.523, "iupac_ordering": 27, "IUPAC ordering": 27, "Ground level": "7F0", "Ionization energies": [6.02576, 11.5, 21.1, 35.0, 49.0, 80.0, 95.0, 109.0, 124.0, 139.0, 159.0, 179.0, 200.0, 219.0, 258.0, 278.0, 389.0, 416.0, 444.0, 474.0, 503.0, 532.0, 575.0, 605.0, 637.0, 668.0, 820.0, 850.0, 890.0, 930.0, 1030.0, 1070.0, 1180.0, 1220.0, 1340.0, 1420.0, 1500.0, 1580.0, 1660.0, 1740.0, 1820.0, 1890.0, 1990.0, 2070.0, 2150.0, 2230.0, 2310.0, 2390.0, 2774.0, 2844.0, 2918.0, 2997.0, 3072.0, 3146.0, 3290.0, 3366.0, 3449.0, 3527.0, 3836.0, 3911.0, 3993.0, 4068.0, 4496.0, 4585.0, 4807.0, 4890.0, 7830.0, 7990.0, 8170.0, 8360.0, 8540.0, 8710.0, 9130.0, 9310.0, 9520.0, 9700.0, 10230.0, 10390.0, 10570.0, 10730.0, 12060.0, 12260.0, 12660.0, 12840.0, 26480.0, 26920.0, 27400.0, 27840.0, 32800.0, 33400.0, 34100.0, 34625.8, 136299.2, 138646.0], "Electron affinity": -0.5}, "Ra": {"Atomic mass": 226.0, "Atomic no": 88, "Atomic orbitals": {"1s": -3362.736563, "2p": -557.513214, "2s": -577.101208, "3d": -115.306476, "3p": -133.12325, "3s": -142.632426, "4d": -22.208125, "4f": -11.181066, "4p": -30.221208, "4s": -34.525628, "5d": -2.819853, "5p": -5.547203, "5s": -7.139137, "6p": -0.634674, "6s": -1.05135, "7s": -0.113732}, "Atomic radius": 2.15, "Atomic radius calculated": "no data", "Boiling point": "2010 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "5000 kg m-3", "Electrical resistivity": "100 10-8 Ω m", "Electronic structure": "[Rn].7s2", "Ionic radii": {"2": 1.62}, "Liquid range": "1037 K", "Melting point": "973 K", "Mendeleev no": 13, "Mineral hardness": "no data", "Molar volume": "41.09 cm3", "Name": "Radium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.62, "ionic_radius": 1.48}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "19 W m-1 K-1", "Van der waals radius": 2.83, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.9, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ra-223": 1210.3}, "Metallic radius": 2.293, "iupac_ordering": 12, "IUPAC ordering": 12, "Ground level": "1S0", "Ionization energies": [5.2784239, 10.14718, 31.0, 41.0, 52.9, 64.0, 82.0, 97.0, 124.0, 140.0, 204.9, 227.0, 250.0, 274.0, 299.0, 324.0, 356.0, 382.0, 409.0, 435.0, 570.0, 600.0, 630.0, 660.0, 740.0, 770.0, 860.0, 900.0, 970.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1390.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1880.0, 2208.0, 2271.0, 2338.0, 2409.0, 2477.0, 2544.0, 2662.0, 2731.0, 2806.0, 2876.0, 3155.0, 3224.0, 3298.0, 3368.0, 3682.0, 3762.0, 3959.0, 4040.0, 6565.0, 6718.0, 6881.0, 7056.0, 7222.0, 7380.0, 7720.0, 7890.0, 8080.0, 8250.0, 8730.0, 8880.0, 9040.0, 9200.0, 10190.0, 10360.0, 10720.0, 10890.0, 22900.0, 23300.0, 23750.0, 24160.0, 27830.0, 28370.0, 29050.0, 29479.8, 116848.7, 118931.3], "Electron affinity": 0.1}, "Rb": {"Atomic mass": 85.4678, "Atomic no": 37, "Atomic orbitals": {"1s": -540.957115, "2p": -64.784678, "2s": -71.291202, "3d": -3.915508, "3p": -8.165416, "3s": -10.513861, "4p": -0.59217, "4s": -1.135051, "5s": -0.085375}, "Atomic radius": 2.35, "Atomic radius calculated": 2.65, "Boiling point": "961 K", "Brinell hardness": "0.216 MN m-2", "Bulk modulus": "2.5 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [1], "Critical temperature": "2093 K", "Density of solid": "1532 kg m-3", "Electrical resistivity": "13.3 10-8 Ω m", "Electronic structure": "[Kr].5s1", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.66}, "Liquid range": "648.54 K", "Melting point": "312.46 K", "Mendeleev no": 9, "Mineral hardness": "0.3", "Molar volume": "55.76 cm3", "Name": "Rubidium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "VII": {"": {"crystal_radius": 1.7, "ionic_radius": 1.56}}, "VIII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}, "IX": {"": {"crystal_radius": 1.77, "ionic_radius": 1.63}}, "X": {"": {"crystal_radius": 1.8, "ionic_radius": 1.66}}, "XI": {"": {"crystal_radius": 1.83, "ionic_radius": 1.69}}, "XII": {"": {"crystal_radius": 1.86, "ionic_radius": 1.72}}, "XIV": {"": {"crystal_radius": 1.97, "ionic_radius": 1.83}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "58 W m-1 K-1", "Van der waals radius": 3.03, "Velocity of sound": "1300 m s-1", "Vickers hardness": "no data MN m-2", "X": 0.82, "Youngs modulus": "2.4 GPa", "Metallic radius": 2.537, "iupac_ordering": 8, "IUPAC ordering": 8, "Ground level": "2S1/2", "Ionization energies": [4.1771281, 27.28954, 39.247, 52.2, 68.44, 82.9, 98.67, 132.79, 150.628, 277.12, 313.1, 356.0, 400.0, 443.0, 502.0, 550.0, 601.0, 654.0, 706.0, 857.0, 905.3, 958.9, 1024.0, 1080.0, 1125.0, 1242.5, 1294.57, 3133.3, 3281.0, 3443.0, 3600.0, 3815.0, 3988.0, 4214.0, 4356.865, 18305.884, 18965.516], "Electron affinity": 0.48591621}, "Re": {"Atomic mass": 186.207, "Atomic no": 75, "Atomic orbitals": {"1s": -2407.665572, "2p": -380.982869, "2s": -397.087707, "3d": -69.57676, "3p": -83.634578, "3s": -91.149193, "4d": -9.516816, "4f": -1.92508, "4p": -15.295495, "4s": -18.454325, "5d": -0.258639, "5p": -1.631227, "5s": -2.567348, "6s": -0.186859}, "Atomic radius": 1.35, "Atomic radius calculated": 1.88, "Boiling point": "5869 K", "Brinell hardness": "1320 MN m-2", "Bulk modulus": "370 GPa", "Coefficient of linear thermal expansion": "6.2 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "21020 kg m-3", "Electrical resistivity": "18 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d5.6s2", "ICSD oxidation states": [3, 4, 5, 6, 7], "Ionic radii": {"4": 0.77, "5": 0.72, "6": 0.69, "7": 0.67}, "Liquid range": "2410 K", "Melting point": "3459 K", "Mendeleev no": 58, "Mineral hardness": "7.0", "Molar volume": "8.86 cm3", "Name": "Rhenium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "178 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "6": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "1.70 K", "Thermal conductivity": "48 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "4700 m s-1", "Vickers hardness": "2450 MN m-2", "X": 1.9, "Youngs modulus": "463 GPa", "Metallic radius": 1.375, "iupac_ordering": 59, "IUPAC ordering": 59, "Ground level": "6S5/2", "Ionization energies": [7.83352, 16.6, 27.0, 39.1, 51.9, 67.0, 82.71, 144.4, 165.0, 187.0, 208.0, 236.0, 268.0, 291.0, 330.0, 377.0, 403.0, 429.0, 476.0, 520.0, 570.0, 620.0, 670.0, 720.0, 760.0, 810.0, 860.0, 910.0, 953.0, 1194.0, 1242.0, 1294.0, 1349.0, 1402.0, 1454.0, 1530.0, 1583.0, 1641.0, 1696.0, 1912.0, 1966.0, 2025.0, 2080.0, 2240.0, 2302.0, 2450.0, 2514.5, 4214.0, 4335.0, 4468.0, 4609.0, 4745.0, 4877.0, 5099.0, 5236.0, 5388.0, 5528.0, 5919.0, 6042.0, 6176.0, 6300.0, 6810.0, 6952.0, 7230.0, 7366.0, 16080.0, 16410.0, 16780.0, 17120.0, 19000.0, 19420.0, 19950.0, 20297.4, 81556.9, 83162.3], "Electron affinity": 0.06039663}, "Rh": {"Atomic mass": 102.9055, "Atomic no": 45, "Atomic orbitals": {"1s": -821.136773, "2p": -108.357665, "2s": -116.80695, "3d": -11.21725, "3p": -17.415299, "3s": -20.765603, "4d": -0.239422, "4p": -1.806456, "4s": -2.825505, "5s": -0.154624}, "Atomic radius": 1.35, "Atomic radius calculated": 1.73, "Boiling point": "3968 K", "Brinell hardness": "1100 MN m-2", "Bulk modulus": "380 GPa", "Coefficient of linear thermal expansion": "8.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "12450 kg m-3", "Electrical resistivity": "4.3 10-8 Ω m", "Electronic structure": "[Kr].4d8.5s1", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 0.805, "4": 0.74, "5": 0.69}, "Liquid range": "1731 K", "Melting point": "2237 K", "Mendeleev no": 65, "Mineral hardness": "6.0", "Molar volume": "8.28 cm3", "Name": "Rhodium", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "84 %", "Refractive index": "no data", "Rigidity modulus": "150 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.805, "ionic_radius": 0.665}}}, "4": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "5": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "4700 m s-1", "Vickers hardness": "1246 MN m-2", "X": 2.28, "Youngs modulus": "275 GPa", "Metallic radius": 1.345, "iupac_ordering": 66, "IUPAC ordering": 66, "Ground level": "4F9/2", "Ionization energies": [7.4589, 18.08, 31.06, 42.0, 63.0, 80.0, 97.0, 115.1, 135.0, 207.51, 228.0, 252.1, 277.0, 306.0, 331.58, 389.3, 415.97, 739.0, 794.0, 857.0, 921.0, 984.0, 1061.0, 1131.0, 1202.0, 1274.0, 1344.0, 1544.0, 1604.9, 1677.6, 1763.0, 1851.0, 1903.0, 2063.0, 2129.22, 5018.0, 5203.0, 5406.0, 5600.0, 5940.0, 6161.0, 6444.0, 6623.262, 27486.983, 28311.965], "Electron affinity": 1.142892}, "Rn": {"Atomic mass": 220.0, "Atomic no": 86, "Atomic orbitals": {"1s": -3204.756288, "2p": -527.533025, "2s": -546.57796, "3d": -106.945006, "3p": -124.172862, "3s": -133.369144, "4d": -19.449994, "4f": -8.953318, "4p": -27.108985, "4s": -31.230804, "5d": -1.911329, "5p": -4.408702, "5s": -5.889683, "6p": -0.29318, "6s": -0.62657}, "Atomic radius": "no data", "Atomic radius calculated": 1.2, "Boiling point": "211.3 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "377 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p6", "Liquid range": "9.3 K", "Max oxidation state": 0.0, "Melting point": "202 K", "Mendeleev no": 6, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "50.50 cm3", "Name": "Radon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00361 W m-1 K-1", "Van der waals radius": 2.2, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 0, "IUPAC ordering": 0, "Ground level": "1S0", "Ionization energies": [10.7485, 21.4, 29.4, 36.9, 52.9, 64.0, 88.0, 102.0, 154.0, 173.9, 195.0, 218.0, 240.0, 264.0, 293.0, 317.0, 342.0, 367.0, 488.0, 520.0, 550.0, 580.0, 640.0, 680.0, 760.0, 800.0, 850.0, 920.0, 980.0, 1050.0, 1110.0, 1180.0, 1250.0, 1310.0, 1390.0, 1460.0, 1520.0, 1590.0, 1660.0, 1720.0, 2033.0, 2094.0, 2158.0, 2227.0, 2293.0, 2357.0, 2467.0, 2535.0, 2606.0, 2674.0, 2944.0, 3010.0, 3082.0, 3149.0, 3433.0, 3510.0, 3699.0, 3777.0, 6169.0, 6318.0, 6476.0, 6646.0, 6807.0, 6964.0, 7283.0, 7450.0, 7630.0, 7800.0, 8260.0, 8410.0, 8570.0, 8710.0, 9610.0, 9780.0, 10120.0, 10290.0, 21770.0, 22160.0, 22600.0, 22990.0, 26310.0, 26830.0, 27490.0, 27903.1, 110842.0, 112843.7], "Electron affinity": -0.72}, "Ru": {"Atomic mass": 101.07, "Atomic no": 44, "Atomic orbitals": {"1s": -782.918621, "2p": -102.333649, "2s": -110.536054, "3d": -10.195668, "3p": -16.145217, "3s": -19.366692, "4d": -0.210375, "4p": -1.667549, "4s": -2.628363, "5s": -0.152834}, "Atomic radius": 1.3, "Atomic radius calculated": 1.78, "Boiling point": "4423 K", "Brinell hardness": "2160 MN m-2", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "6.4 x10-6K-1", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "12370 kg m-3", "Electrical resistivity": "7.1 10-8 Ω m", "Electronic structure": "[Kr].4d7.5s1", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.82, "4": 0.76, "5": 0.705, "7": 0.52, "8": 0.5}, "Liquid range": "1816 K", "Melting point": "2607 K", "Mendeleev no": 62, "Mineral hardness": "6.5", "Molar volume": "8.17 cm3", "Name": "Ruthenium", "Oxidation states": [-2, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "173 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "5": {"VI": {"": {"crystal_radius": 0.705, "ionic_radius": 0.565}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}, "8": {"IV": {"": {"crystal_radius": 0.5, "ionic_radius": 0.36}}}}, "Superconduction temperature": "0.49 K", "Thermal conductivity": "120 W m-1 K-1", "Van der waals radius": 2.13, "Velocity of sound": "5970 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.2, "Youngs modulus": "447 GPa", "Metallic radius": 1.339, "iupac_ordering": 63, "IUPAC ordering": 63, "Ground level": "5F5", "Ionization energies": [7.3605, 16.76, 28.47, 45.0, 59.0, 76.0, 93.0, 110.0, 178.41, 198.0, 219.9, 245.0, 271.0, 295.9, 348.0, 376.25, 670.0, 723.0, 784.0, 845.0, 905.0, 981.0, 1048.0, 1115.0, 1187.0, 1253.0, 1447.0, 1506.7, 1577.0, 1659.0, 1743.0, 1794.0, 1949.0, 2013.04, 4758.0, 4939.0, 5136.0, 5330.0, 5647.0, 5861.0, 6137.0, 6311.721, 26229.895, 27033.502], "Electron affinity": 1.0463825}, "S": {"Atomic mass": 32.065, "Atomic no": 16, "Atomic orbitals": {"1s": -87.789937, "2p": -5.751257, "2s": -7.69994, "3p": -0.261676, "3s": -0.630912}, "Atomic radius": 1.0, "Atomic radius calculated": 0.88, "Boiling point": "717.87 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1314 K", "Density of solid": "1960 kg m-3", "Electrical resistivity": "> 102310-8 Ω m", "Electronic structure": "[Ne].3s2.3p4", "ICSD oxidation states": [-1, 2, 4, -2, 6], "Ionic radii": {"-2": 1.7, "4": 0.51, "6": 0.43}, "Liquid range": "329.51 K", "Melting point": "388.36 K", "Mendeleev no": 94, "Mineral hardness": "2.0", "Molar volume": "15.53 cm3", "Name": "Sulfur", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001111", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.7, "ionic_radius": 1.84}}}, "4": {"VI": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}}, "6": {"IV": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}, "VI": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.205 W m-1 K-1", "Van der waals radius": 1.8, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 2.58, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"S-33": -67.8, "S-35": 47.1}, "Metallic radius": "no data", "iupac_ordering": 96, "IUPAC ordering": 96, "Ground level": "3P2", "Ionization energies": [10.36001, 23.33788, 34.86, 47.222, 72.5945, 88.0529, 280.954, 328.794, 379.84, 447.7, 504.55, 564.41, 651.96, 706.994, 3223.7807, 3494.1879], "Electron affinity": 2.077104512}, "Sb": {"Atomic mass": 121.76, "Atomic no": 51, "Atomic orbitals": {"1s": -1070.823495, "2p": -149.214271, "2s": -159.171745, "3d": -19.239895, "3p": -26.956184, "3s": -31.098242, "4d": -1.297338, "4p": -3.646579, "4s": -5.04964, "5p": -0.185623, "5s": -0.445605}, "Atomic radius": 1.45, "Atomic radius calculated": 1.33, "Boiling point": "1860 K", "Brinell hardness": "294 MN m-2", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "11 x10-6K-1", "Common oxidation states": [-3, 3, 5], "Critical temperature": "no data K", "Density of solid": "6697 kg m-3", "Electrical resistivity": "40 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p3", "ICSD oxidation states": [-2, 3, 5, -1, -3], "Ionic radii": {"3": 0.9, "5": 0.76}, "Liquid range": "956.22 K", "Melting point": "903.78 K", "Mendeleev no": 88, "Mineral hardness": "3.0", "Molar volume": "18.19 cm3", "Name": "Antimony", "Oxidation states": [-3, 3, 5], "Poissons ratio": "no data", "Reflectivity": "55 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"IVPY": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "V": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "24 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "3420 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.05, "Youngs modulus": "55 GPa", "NMR Quadrupole Moment": {"Sb-121": -543.11, "Sb-123": -692.14}, "Metallic radius": 1.61, "iupac_ordering": 88, "IUPAC ordering": 88, "Ground level": "4S\u00b03/2", "Ionization energies": [8.608389, 16.626, 25.3235, 43.804, 55.0, 99.51, 117.0, 139.0, 162.0, 185.0, 214.0, 238.0, 265.0, 292.0, 317.0, 420.0, 447.0, 479.0, 510.0, 552.0, 584.0, 657.0, 693.26, 1214.0, 1285.0, 1360.0, 1441.0, 1518.0, 1606.0, 1698.0, 1781.0, 1869.0, 1954.0, 2190.0, 2266.0, 2349.0, 2428.0, 2567.0, 2654.0, 2815.0, 2900.0, 6714.0, 6929.0, 7167.0, 7390.0, 7887.0, 8140.0, 8455.0, 8669.48, 35710.028, 36668.05], "Electron affinity": 1.04740119}, "Sc": {"Atomic mass": 44.955912, "Atomic no": 21, "Atomic orbitals": {"1s": -160.184109, "2p": -14.240006, "2s": -17.206464, "3d": -0.13108, "3p": -1.233165, "3s": -1.988378, "4s": -0.156478}, "Atomic radius": 1.6, "Atomic radius calculated": 1.84, "Boiling point": "3103 K", "Brinell hardness": "750 MN m-2", "Bulk modulus": "57 GPa", "Coefficient of linear thermal expansion": "10.2 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2985 kg m-3", "Electrical resistivity": "about 55 10-8 Ω m", "Electronic structure": "[Ar].3d1.4s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.885}, "Liquid range": "1289 K", "Melting point": "1814 K", "Mendeleev no": 19, "Mineral hardness": "no data", "Molar volume": "15.00 cm3", "Name": "Scandium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "29 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}}}, "Superconduction temperature": "0.05 (under pressure)K", "Thermal conductivity": "16 W m-1 K-1", "Van der waals radius": 2.15, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.36, "Youngs modulus": "74 GPa", "NMR Quadrupole Moment": {"Sc-45": -220.2}, "Metallic radius": 1.641, "iupac_ordering": 49, "IUPAC ordering": 49, "Ground level": "2D3/2", "Ionization energies": [6.56149, 12.79977, 24.756839, 73.4894, 91.95, 110.68, 137.99, 158.08, 180.03, 225.18, 249.798, 687.36, 757.7, 833.2, 926.5, 1008.6, 1093.5, 1213.1, 1287.957, 5674.9037, 6033.7542], "Electron affinity": 0.1882}, "Se": {"Atomic mass": 78.96, "Atomic no": 34, "Atomic orbitals": {"1s": -451.300258, "2p": -51.514388, "2s": -57.311948, "3d": -2.011392, "3p": -5.553517, "3s": -7.547186, "4p": -0.245806, "4s": -0.621248}, "Atomic radius": 1.15, "Atomic radius calculated": 1.03, "Boiling point": "958 K", "Brinell hardness": "736 MN m-2", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1766 K", "Density of solid": "4819 kg m-3", "Electrical resistivity": "high 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2.4p4", "ICSD oxidation states": [-1, 4, -2, 6], "Ionic radii": {"-2": 1.84, "4": 0.64, "6": 0.56}, "Liquid range": "464 K", "Melting point": "494 K", "Mendeleev no": 93, "Mineral hardness": "2.0", "Molar volume": "16.42 cm3", "Name": "Selenium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "1.000895", "Rigidity modulus": "3.7 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.84, "ionic_radius": 1.98}}}, "4": {"VI": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}}, "6": {"IV": {"": {"crystal_radius": 0.42, "ionic_radius": 0.28}}, "VI": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.52 W m-1 K-1", "Van der waals radius": 1.9, "Velocity of sound": "3350 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.55, "Youngs modulus": "10 GPa", "Metallic radius": "no data", "iupac_ordering": 95, "IUPAC ordering": 95, "Ground level": "3P2", "Ionization energies": [9.752392, 21.196, 31.697, 42.947, 68.3, 81.83, 155.327, 184.0, 219.0, 255.0, 291.0, 342.9, 383.0, 426.0, 473.0, 517.0, 650.5, 693.4, 739.8, 798.0, 845.8, 887.0, 989.6, 1036.36, 2540.7, 2674.0, 2820.0, 2964.0, 3146.0, 3301.8, 3507.0, 3636.526, 15367.491, 15968.084], "Electron affinity": 2.020604712}, "Si": {"Atomic mass": 28.0855, "Atomic no": 14, "Atomic orbitals": {"1s": -65.184426, "2p": -3.514938, "2s": -5.075056, "3p": -0.153293, "3s": -0.398139}, "Atomic radius": 1.1, "Atomic radius calculated": 1.11, "Boiling point": "3173 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "2.6 x10-6K-1", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2330 kg m-3", "Electrical resistivity": "about 100000 10-8 Ω m", "Electronic structure": "[Ne].3s2.3p2", "ICSD oxidation states": [-4, 4], "Ionic radii": {"4": 0.54}, "Liquid range": "1486 K", "Melting point": "1687 K", "Mendeleev no": 85, "Mineral hardness": "6.5", "Molar volume": "12.06 cm3", "Name": "Silicon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "28 %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m-1 K-1", "Van der waals radius": 2.1, "Velocity of sound": "2200 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.9, "Youngs modulus": "47 GPa", "Metallic radius": "no data", "iupac_ordering": 85, "IUPAC ordering": 85, "Ground level": "3P0", "Ionization energies": [8.15168, 16.34585, 33.493, 45.14179, 166.767, 205.279, 246.57, 303.59, 351.28, 401.38, 476.273, 523.415, 2437.65815, 2673.17755], "Electron affinity": 1.38952128}, "Sm": {"Atomic mass": 150.36, "Atomic no": 62, "Atomic orbitals": {"1s": -1617.183426, "2p": -242.729726, "2s": -255.498846, "3d": -39.528656, "3p": -50.08426, "3s": -55.731133, "4d": -4.814978, "4f": -0.21776, "4p": -8.672685, "4s": -10.844667, "5p": -0.835987, "5s": -1.408552, "6s": -0.128259}, "Atomic radius": 1.85, "Atomic radius calculated": 2.38, "Boiling point": "2076 K", "Brinell hardness": "441 MN m-2", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "12.7 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7353 kg m-3", "Electrical resistivity": "94 10-8 Ω m", "Electronic structure": "[Xe].4f6.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.36, "3": 1.0979999999999999}, "Liquid range": "731 K", "Melting point": "1345 K", "Mendeleev no": 28, "Mineral hardness": "no data", "Molar volume": "19.98 cm3", "Name": "Samarium", "Oxidation states": [2, 3], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "IX": {"": {"crystal_radius": 1.46, "ionic_radius": 1.32}}}, "3": {"VI": {"": {"crystal_radius": 1.098, "ionic_radius": 0.958}}, "VII": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.219, "ionic_radius": 1.079}}, "IX": {"": {"crystal_radius": 1.272, "ionic_radius": 1.132}}, "XII": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m-1 K-1", "Van der waals radius": 2.36, "Velocity of sound": "2130 m s-1", "Vickers hardness": "412 MN m-2", "X": 1.17, "Youngs modulus": "50 GPa", "Metallic radius": 1.804, "iupac_ordering": 42, "IUPAC ordering": 42, "Ground level": "7F0", "Ionization energies": [5.64371, 11.078, 23.55, 41.64, 62.7, 87.0, 103.0, 118.0, 141.0, 158.0, 179.0, 208.0, 237.0, 257.0, 276.0, 306.5, 474.0, 506.0, 543.0, 581.0, 617.0, 658.0, 702.0, 742.0, 782.0, 822.0, 976.0, 1016.0, 1060.0, 1103.0, 1180.0, 1226.0, 1332.0, 1381.56, 2371.0, 2466.0, 2569.0, 2676.0, 2782.0, 2887.0, 3028.0, 3137.0, 3253.0, 3363.0, 3669.0, 3766.0, 3873.0, 3971.0, 4227.0, 4337.0, 4548.0, 4655.0, 10494.0, 10762.0, 11060.0, 11337.0, 12264.0, 12588.0, 12992.0, 13262.85, 53986.12, 55214.23], "Electron affinity": 0.162}, "Sn": {"Atomic mass": 118.71, "Atomic no": 50, "Atomic orbitals": {"1s": -1026.762169, "2p": -141.821093, "2s": -151.523991, "3d": -17.657276, "3p": -25.117913, "3s": -29.125969, "4d": -1.004952, "4p": -3.211998, "4s": -4.546335, "5p": -0.14445, "5s": -0.369349}, "Atomic radius": 1.45, "Atomic radius calculated": 1.45, "Boiling point": "2875 K", "Brinell hardness": "51 MN m-2", "Bulk modulus": "58 GPa", "Coefficient of linear thermal expansion": "22 x10-6K-1", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "7310 kg m-3", "Electrical resistivity": "11.5 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.83}, "Liquid range": "2369.92 K", "Melting point": "505.08 K", "Mendeleev no": 83, "Mineral hardness": "1.5", "Molar volume": "16.29 cm3", "Name": "Tin", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.36", "Reflectivity": "54 %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "V": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VII": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VIII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}}}, "Superconduction temperature": "3.72 K", "Thermal conductivity": "67 W m-1 K-1", "Van der waals radius": 2.17, "Velocity of sound": "2500 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.96, "Youngs modulus": "50 GPa", "NMR Quadrupole Moment": {"Sn-119": -132.1}, "Metallic radius": 1.58, "iupac_ordering": 83, "IUPAC ordering": 83, "Ground level": "3P0", "Ionization energies": [7.343918, 14.63307, 30.506, 40.74, 77.03, 94.0, 112.9, 135.0, 156.0, 184.0, 208.0, 232.0, 258.0, 282.0, 379.0, 407.0, 437.0, 466.0, 506.0, 537.0, 608.0, 642.35, 1127.0, 1195.0, 1269.0, 1347.0, 1421.0, 1508.0, 1596.0, 1676.0, 1763.0, 1844.0, 2074.0, 2142.1, 2227.0, 2326.0, 2443.0, 2499.0, 2687.0, 2762.49, 6421.0, 6631.0, 6859.0, 7080.0, 7531.0, 7790.0, 8103.0, 8306.95, 34257.143, 35192.39], "Electron affinity": 1.1120702}, "Sr": {"Atomic mass": 87.62, "Atomic no": 38, "Atomic orbitals": {"1s": -572.870169, "2p": -69.745941, "2s": -76.491823, "3d": -4.813498, "3p": -9.301863, "3s": -11.771585, "4p": -0.844489, "4s": -1.455317, "5s": -0.131793}, "Atomic radius": 2.0, "Atomic radius calculated": 2.19, "Boiling point": "1655 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "22.5 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "2630 kg m-3", "Electrical resistivity": "13.5 10-8 Ω m", "Electronic structure": "[Kr].5s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.32}, "Liquid range": "605 K", "Melting point": "1050 K", "Mendeleev no": 15, "Mineral hardness": "1.5", "Molar volume": "33.94 cm3", "Name": "Strontium", "Oxidation states": [2], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "6.1 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}, "X": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}, "XII": {"": {"crystal_radius": 1.58, "ionic_radius": 1.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "35 W m-1 K-1", "Van der waals radius": 2.49, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 0.95, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Sr-87": 305.2}, "Metallic radius": 2.151, "iupac_ordering": 14, "IUPAC ordering": 14, "Ground level": "1S0", "Ionization energies": [5.69486745, 11.0302765, 42.88353, 56.28, 70.7, 88.0, 104.0, 121.21, 158.33, 177.3, 324.07, 362.0, 408.0, 454.0, 499.0, 562.0, 612.0, 665.0, 722.0, 774.0, 932.0, 982.1, 1038.0, 1105.0, 1165.0, 1211.0, 1333.4, 1387.19, 3344.7, 3497.0, 3664.0, 3830.0, 4053.0, 4232.0, 4465.0, 4612.397, 19345.588, 20025.233], "Electron affinity": 0.052066}, "Ta": {"Atomic mass": 180.94788, "Atomic no": 73, "Atomic orbitals": {"1s": -2275.371387, "2p": -357.248334, "2s": -372.828724, "3d": -63.942521, "3p": -77.440942, "3s": -84.658467, "4d": -8.265848, "4f": -1.199347, "4p": -13.71981, "4s": -16.713337, "5d": -0.182464, "5p": -1.37653, "5s": -2.223807, "6s": -0.174814}, "Atomic radius": 1.45, "Atomic radius calculated": 2.0, "Boiling point": "5731 K", "Brinell hardness": "800 MN m-2", "Bulk modulus": "200 GPa", "Coefficient of linear thermal expansion": "6.3 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "16650 kg m-3", "Electrical resistivity": "13.5 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d3.6s2", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2441 K", "Melting point": "3290 K", "Mendeleev no": 52, "Mineral hardness": "6.5", "Molar volume": "10.85 cm3", "Name": "Tantalum", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.34", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "69 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "5": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "4.47 K", "Thermal conductivity": "57 W m-1 K-1", "Van der waals radius": 2.22, "Velocity of sound": "3400 m s-1", "Vickers hardness": "873 MN m-2", "X": 1.5, "Youngs modulus": "186 GPa", "Metallic radius": 1.47, "iupac_ordering": 53, "IUPAC ordering": 53, "Ground level": "4F3/2", "Ionization energies": [7.549571, 16.2, 23.1, 35.0, 48.272, 94.01, 119.0, 139.0, 159.0, 180.0, 213.0, 235.0, 262.0, 304.0, 338.0, 363.0, 396.0, 439.0, 482.0, 530.0, 570.0, 610.0, 660.0, 700.0, 750.0, 790.0, 832.0, 1064.0, 1110.0, 1160.0, 1211.0, 1262.0, 1313.0, 1382.0, 1434.0, 1490.0, 1542.0, 1748.0, 1799.0, 1857.0, 1910.0, 2053.0, 2113.0, 2254.0, 2314.7, 3898.7, 4014.0, 4143.0, 4278.0, 4410.0, 4537.0, 4745.0, 4877.0, 5024.0, 5159.0, 5537.0, 5655.0, 5785.0, 5907.0, 6364.0, 6502.0, 6769.0, 6900.0, 15137.0, 15461.0, 15820.0, 16150.0, 17840.0, 18250.0, 18760.0, 19088.51, 76852.03, 78394.7], "Electron affinity": 0.32312}, "Tb": {"Atomic mass": 158.92535, "Atomic no": 65, "Atomic orbitals": {"1s": -1785.331942, "2p": -271.590585, "2s": -285.121013, "3d": -45.443863, "3p": -56.785113, "3s": -62.851563, "4d": -5.467662, "4f": -0.256311, "4p": -9.735637, "4s": -12.120486, "5p": -0.88723, "5s": -1.513669, "6s": -0.131677}, "Atomic radius": 1.75, "Atomic radius calculated": 2.25, "Boiling point": "3503 K", "Brinell hardness": "677 MN m-2", "Bulk modulus": "38.7 GPa", "Coefficient of linear thermal expansion": "10.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8219 kg m-3", "Electrical resistivity": "115 10-8 Ω m", "Electronic structure": "[Xe].4f9.6s2", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.063, "4": 0.9}, "Liquid range": "1874 K", "Melting point": "1629 K", "Mendeleev no": 26, "Mineral hardness": "no data", "Molar volume": "19.30 cm3", "Name": "Terbium", "Oxidation states": [1, 3, 4], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.063, "ionic_radius": 0.923}}, "VII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VIII": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}, "IX": {"": {"crystal_radius": 1.235, "ionic_radius": 1.095}}}, "4": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m-1 K-1", "Van der waals radius": 2.33, "Velocity of sound": "2620 m s-1", "Vickers hardness": "863 MN m-2", "X": 1.1, "Youngs modulus": "56 GPa", "Metallic radius": 1.781, "iupac_ordering": 39, "IUPAC ordering": 39, "Ground level": "6H\u00b015/2", "Ionization energies": [5.8638, 11.513, 21.82, 39.33, 66.5, 90.0, 108.0, 125.0, 143.0, 168.0, 186.0, 216.0, 250.0, 273.0, 294.0, 325.0, 358.0, 393.0, 426.6, 613.0, 651.0, 690.0, 732.0, 772.0, 816.0, 866.0, 909.0, 954.0, 997.0, 1165.0, 1208.0, 1256.0, 1301.0, 1393.0, 1443.0, 1559.0, 1610.4, 2750.0, 2852.0, 2961.0, 3078.0, 3189.0, 3300.0, 3458.0, 3573.0, 3698.0, 3814.0, 4139.0, 4242.0, 4355.0, 4460.0, 4760.0, 4877.0, 5103.0, 5217.0, 11673.0, 11957.0, 12272.0, 12563.0, 13658.0, 14003.0, 14434.0, 14721.02, 59739.3, 61049.65], "Electron affinity": 0.131318}, "Tc": {"Atomic mass": 98.0, "Atomic no": 43, "Atomic orbitals": {"1s": -745.742024, "2p": -96.61021, "2s": -104.567508, "3d": -9.33986, "3p": -15.041738, "3s": -18.135303, "4d": -0.270262, "4p": -1.64323, "4s": -2.550712, "5s": -0.183636}, "Atomic radius": 1.35, "Atomic radius calculated": 1.83, "Boiling point": "4538 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [4, 7], "Critical temperature": "no data K", "Density of solid": "11500 kg m-3", "Electrical resistivity": "about 22 10-8 Ω m", "Electronic structure": "[Kr].4d5.5s2", "Ionic radii": {"4": 0.785, "5": 0.74, "7": 0.7}, "Liquid range": "2108 K", "Melting point": "2430 K", "Mendeleev no": 59, "Mineral hardness": "no data", "Molar volume": "8.63 cm3", "Name": "Technetium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "7": {"IV": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "7.8 K", "Thermal conductivity": "51 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "no data m s-1", "Vickers hardness": "no data MN m-2", "X": 1.9, "Youngs modulus": "no data GPa", "Metallic radius": 1.363, "iupac_ordering": 60, "IUPAC ordering": 60, "Ground level": "6S5/2", "Ionization energies": [7.11938, 15.26, 29.55, 41.0, 57.0, 72.0, 88.0, 150.0, 169.0, 189.9, 214.0, 239.0, 262.08, 311.0, 338.55, 604.0, 655.0, 713.0, 773.0, 829.0, 904.0, 968.0, 1032.0, 1102.0, 1166.0, 1354.0, 1411.6, 1479.5, 1559.0, 1638.0, 1689.0, 1838.0, 1900.28, 4505.0, 4681.0, 4874.0, 5060.0, 5361.0, 5570.0, 5838.0, 6008.391, 25004.533, 25786.99], "Electron affinity": 0.552}, "Te": {"Atomic mass": 127.6, "Atomic no": 52, "Atomic orbitals": {"1s": -1115.831819, "2p": -156.808583, "2s": -167.021776, "3d": -20.887801, "3p": -28.860685, "3s": -33.137485, "4d": -1.608381, "4p": -4.100084, "4s": -5.572846, "5p": -0.226594, "5s": -0.520997}, "Atomic radius": 1.4, "Atomic radius calculated": 1.23, "Boiling point": "1261 K", "Brinell hardness": "180 MN m-2", "Bulk modulus": "65 GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "no data K", "Density of solid": "6240 kg m-3", "Electrical resistivity": "about 10000 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p4", "ICSD oxidation states": [-2, 4, -1, 6], "Ionic radii": {"-2": 2.07, "4": 1.11, "6": 0.7}, "Liquid range": "538.34 K", "Melting point": "722.66 K", "Mendeleev no": 92, "Mineral hardness": "2.25", "Molar volume": "20.46 cm3", "Name": "Tellurium", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "50 %", "Refractive index": "1.000991", "Rigidity modulus": "16 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 2.07, "ionic_radius": 2.21}}}, "4": {"III": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "IV": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "6": {"IV": {"": {"crystal_radius": 0.57, "ionic_radius": 0.43}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "3 W m-1 K-1", "Van der waals radius": 2.06, "Velocity of sound": "2610 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.1, "Youngs modulus": "43 GPa", "Metallic radius": "no data", "iupac_ordering": 94, "IUPAC ordering": 94, "Ground level": "3P2", "Ionization energies": [9.009808, 18.6, 27.84, 37.4155, 59.3, 69.1, 124.2, 143.0, 167.0, 191.1, 215.0, 245.0, 272.0, 299.0, 328.0, 354.0, 461.0, 491.0, 522.0, 555.0, 599.0, 633.0, 709.0, 746.12, 1304.0, 1377.0, 1455.0, 1538.0, 1618.0, 1707.0, 1803.0, 1889.0, 1979.0, 2066.0, 2309.0, 2386.0, 2472.0, 2552.0, 2700.0, 2788.0, 2954.0, 3041.0, 7022.0, 7243.0, 7485.0, 7714.0, 8240.0, 8499.0, 8821.0, 9040.83, 37196.522, 38177.56], "Electron affinity": 1.9708757}, "Th": {"Atomic mass": 232.03806, "Atomic no": 90, "Atomic orbitals": {"1s": -3524.439052, "2p": -588.218112, "2s": -608.350958, "3d": -123.846396, "3p": -142.25581, "3s": -152.079741, "4d": -24.955184, "4f": -13.397389, "4p": -33.325252, "4s": -37.814094, "5d": -3.625729, "5p": -6.58281, "5s": -8.287057, "6d": -0.172896, "6p": -0.846921, "6s": -1.333769, "7s": -0.135872}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "5093 K", "Brinell hardness": "400 MN m-2", "Bulk modulus": "54 GPa", "Coefficient of linear thermal expansion": "11.0 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "11724 kg m-3", "Electrical resistivity": "15 10-8 Ω m", "Electronic structure": "[Rn].6d2.7s2", "ICSD oxidation states": [4], "Ionic radii": {"4": 1.08}, "Liquid range": "2978 K", "Melting point": "2115 K", "Mendeleev no": 47, "Mineral hardness": "3.0", "Molar volume": "19.80 cm3", "Name": "Thorium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "IX": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "X": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "XI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "XII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}}}, "Superconduction temperature": "1.38 K", "Thermal conductivity": "54 W m-1 K-1", "Van der waals radius": 2.45, "Velocity of sound": "2490 m s-1", "Vickers hardness": "350 MN m-2", "X": 1.3, "Youngs modulus": "79 GPa", "Metallic radius": 1.798, "iupac_ordering": 31, "IUPAC ordering": 31, "Ground level": "3F2", "Ionization energies": [6.3067, 12.1, 18.32, 28.648, 58.0, 69.1, 82.0, 95.0, 118.0, 133.0, 165.0, 181.0, 262.0, 285.0, 310.0, 336.0, 362.0, 389.0, 424.0, 451.0, 480.0, 508.0, 650.0, 680.0, 720.0, 750.0, 830.0, 870.0, 970.0, 1010.0, 1090.0, 1160.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1600.0, 1680.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2390.0, 2455.0, 2524.0, 2598.0, 2669.0, 2737.0, 2864.0, 2935.0, 3013.0, 3086.0, 3375.0, 3445.0, 3522.0, 3593.0, 3943.0, 4025.0, 4230.0, 4313.0, 6972.0, 7130.0, 7299.0, 7480.0, 7650.0, 7810.0, 8180.0, 8350.0, 8550.0, 8720.0, 9220.0, 9370.0, 9540.0, 9690.0, 10790.0, 10970.0, 11340.0, 11510.0, 24060.0, 24480.0, 24940.0, 25360.0, 29410.0, 29970.0, 30680.0, 31122.8, 123086.4, 125253.4], "Electron affinity": 1.17}, "Ti": {"Atomic mass": 47.867, "Atomic no": 22, "Atomic orbitals": {"1s": -177.276643, "2p": -16.285339, "2s": -19.457901, "3d": -0.17001, "3p": -1.422947, "3s": -2.258007, "4s": -0.167106}, "Atomic radius": 1.4, "Atomic radius calculated": 1.76, "Boiling point": "3560 K", "Brinell hardness": "716 MN m-2", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "8.6 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "4507 kg m-3", "Electrical resistivity": "about 40 10-8 Ω m", "Electronic structure": "[Ar].3d2.4s2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 1.0, "3": 0.81, "4": 0.745}, "Liquid range": "1619 K", "Melting point": "1941 K", "Mendeleev no": 51, "Mineral hardness": "6.0", "Molar volume": "10.64 cm3", "Name": "Titanium", "Oxidation states": [-1, 2, 3, 4], "Poissons ratio": "0.32", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}, "4": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.745, "ionic_radius": 0.605}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "0.40 K", "Thermal conductivity": "22 W m-1 K-1", "Van der waals radius": 2.11, "Velocity of sound": "4140 m s-1", "Vickers hardness": "970 MN m-2", "X": 1.54, "Youngs modulus": "116 GPa", "NMR Quadrupole Moment": {"Ti-47": 302.1, "Ti-49": 247.11}, "Metallic radius": 1.462, "iupac_ordering": 52, "IUPAC ordering": 52, "Ground level": "3F2", "Ionization energies": [6.82812, 13.5755, 27.49171, 43.26717, 99.299, 119.533, 140.68, 170.5, 192.1, 215.92, 265.07, 291.5, 787.67, 864.0, 944.5, 1042.5, 1130.2, 1220.3, 1346.3, 1425.257, 6249.0226, 6625.8073], "Electron affinity": 0.075545}, "Tl": {"Atomic mass": 204.3833, "Atomic no": 81, "Atomic orbitals": {"1s": -2827.569408, "2p": -457.255971, "2s": -474.953368, "3d": -88.328299, "3p": -104.099296, "3s": -112.52218, "4d": -14.008848, "4f": -4.835747, "4p": -20.797078, "4s": -24.471512, "5d": -0.674544, "5p": -2.59873, "5s": -3.811512, "6p": -0.101507, "6s": -0.28502}, "Atomic radius": 1.9, "Atomic radius calculated": 1.56, "Boiling point": "1746 K", "Brinell hardness": "26.4 MN m-2", "Bulk modulus": "43 GPa", "Coefficient of linear thermal expansion": "29.9 x10-6K-1", "Common oxidation states": [1, 3], "Critical temperature": "no data K", "Density of solid": "11850 kg m-3", "Electrical resistivity": "15 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d10.6s2.6p1", "ICSD oxidation states": [1, 3], "Ionic radii": {"1": 1.64, "3": 1.025}, "Liquid range": "1169 K", "Melting point": "577 K", "Mendeleev no": 78, "Mineral hardness": "1.2", "Molar volume": "17.22 cm3", "Name": "Thallium", "Oxidation states": [1, 3], "Poissons ratio": "0.45", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "2.8 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.64, "ionic_radius": 1.5}}, "VIII": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}, "3": {"IV": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"": {"crystal_radius": 1.025, "ionic_radius": 0.885}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}}, "Superconduction temperature": "2.38 K", "Thermal conductivity": "46 W m-1 K-1", "Van der waals radius": 1.96, "Velocity of sound": "818 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.62, "Youngs modulus": "8 GPa", "Metallic radius": 1.7, "iupac_ordering": 77, "IUPAC ordering": 77, "Ground level": "2P\u00b01/2", "Ionization energies": [6.1082873, 20.4283, 29.852, 51.14, 62.6, 80.0, 97.9, 116.0, 135.0, 158.0, 177.0, 198.0, 218.3, 306.9, 340.0, 366.0, 392.0, 439.0, 467.0, 520.0, 570.0, 600.0, 640.0, 700.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1060.0, 1110.0, 1170.0, 1230.0, 1290.0, 1350.0, 1625.0, 1681.0, 1740.0, 1802.0, 1862.0, 1920.0, 2014.0, 2075.0, 2140.0, 2202.0, 2447.0, 2508.0, 2574.0, 2635.0, 2854.0, 2925.0, 3094.0, 3164.7, 5234.0, 5371.0, 5518.0, 5674.0, 5824.0, 5969.0, 6241.0, 6392.0, 6560.0, 6714.0, 7146.0, 7281.0, 7430.0, 7570.0, 8260.0, 8420.0, 8730.0, 8880.0, 19070.0, 19440.0, 19840.0, 20210.0, 22780.0, 23250.0, 23850.0, 24234.1, 96783.21, 98591.6], "Electron affinity": 0.32005319}, "Tm": {"Atomic mass": 168.93421, "Atomic no": 69, "Atomic orbitals": {"1s": -2022.471608, "2p": -312.510608, "2s": -327.05712, "3d": -53.835494, "3p": -66.239338, "3s": -72.873753, "4d": -6.350307, "4f": -0.28312, "4p": -11.187151, "4s": -13.865665, "5p": -0.950748, "5s": -1.64999, "6s": -0.135953}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "2223 K", "Brinell hardness": "471 MN m-2", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "13.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9321 kg m-3", "Electrical resistivity": "67.6 10-8 Ω m", "Electronic structure": "[Xe].4f13.6s2", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.17, "3": 1.02}, "Liquid range": "405 K", "Melting point": "1818 K", "Mendeleev no": 21, "Mineral hardness": "no data", "Molar volume": "19.1 cm3", "Name": "Thulium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "3": {"VI": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}, "VIII": {"": {"crystal_radius": 1.134, "ionic_radius": 0.994}}, "IX": {"": {"crystal_radius": 1.192, "ionic_radius": 1.052}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.27, "Velocity of sound": "no data m s-1", "Vickers hardness": "520 MN m-2", "X": 1.25, "Youngs modulus": "74 GPa", "Metallic radius": 1.747, "iupac_ordering": 35, "IUPAC ordering": 35, "Ground level": "2F\u00b07/2", "Ionization energies": [6.18431, 12.065, 23.66, 42.41, 65.4, 98.0, 116.0, 133.0, 160.0, 180.0, 205.0, 239.0, 274.0, 295.0, 317.0, 352.0, 387.0, 424.0, 460.0, 496.0, 530.0, 570.0, 603.0, 825.0, 866.0, 911.0, 958.0, 1004.0, 1050.0, 1110.0, 1157.0, 1207.0, 1255.0, 1442.0, 1490.0, 1542.0, 1591.0, 1706.0, 1761.0, 1889.0, 1945.2, 3298.0, 3409.0, 3528.0, 3653.0, 3775.0, 3895.0, 4075.0, 4199.0, 4335.0, 4461.0, 4812.0, 4922.0, 5044.0, 5157.0, 5527.0, 5656.0, 5901.0, 6023.0, 13347.0, 13651.0, 13988.0, 14300.0, 15663.0, 16036.0, 16510.0, 16814.34, 67965.26, 69387.3], "Electron affinity": 1.02922}, "U": {"Atomic mass": 238.02891, "Atomic no": 92, "Atomic orbitals": {"1s": -3689.355141, "2p": -619.10855, "2s": -639.778728, "3d": -131.977358, "3p": -150.97898, "3s": -161.118073, "4d": -27.123212, "4f": -15.02746, "4p": -35.853321, "4s": -40.528084, "5d": -3.866175, "5f": -0.366543, "5p": -7.018092, "5s": -8.824089, "6d": -0.14319, "6p": -0.822538, "6s": -1.325976, "7s": -0.130948}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4200 K", "Brinell hardness": "2400 MN m-2", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "13.9 x10-6K-1", "Common oxidation states": [6], "Critical temperature": "no data K", "Density of solid": "19050 kg m-3", "Electrical resistivity": "28 10-8 Ω m", "Electronic structure": "[Rn].5f3.6d1.7s2", "ICSD oxidation states": [3, 4, 5, 6], "Ionic radii": {"3": 1.165, "4": 1.03, "5": 0.9, "6": 0.87}, "Liquid range": "2794.7 K", "Melting point": "1405.3 K", "Mendeleev no": 45, "Mineral hardness": "6.0", "Molar volume": "12.49 cm3", "Name": "Uranium", "Oxidation states": [3, 4, 5, 6], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "111 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.165, "ionic_radius": 1.025}}}, "4": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VIII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IX": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "XII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}}, "6": {"II": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}, "IV": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}, "VIII": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}}, "Superconduction temperature": "0.2 K", "Thermal conductivity": "27 W m-1 K-1", "Van der waals radius": 2.41, "Velocity of sound": "3155 m s-1", "Vickers hardness": "1960 MN m-2", "X": 1.38, "Youngs modulus": "208 GPa", "Metallic radius": 1.542, "iupac_ordering": 29, "IUPAC ordering": 29, "Ground level": "5L\u00b06", "Ionization energies": [6.19405, 11.6, 19.8, 36.7, 46.0, 62.0, 89.0, 101.0, 116.0, 128.9, 158.0, 173.0, 210.0, 227.0, 323.0, 348.0, 375.0, 402.0, 431.0, 458.0, 497.0, 525.0, 557.0, 585.0, 730.0, 770.0, 800.0, 840.0, 930.0, 970.0, 1070.0, 1110.0, 1210.0, 1290.0, 1370.0, 1440.0, 1520.0, 1590.0, 1670.0, 1750.0, 1830.0, 1910.0, 1990.0, 2070.0, 2140.0, 2220.0, 2578.0, 2646.0, 2718.0, 2794.0, 2867.0, 2938.0, 3073.0, 3147.0, 3228.0, 3301.0, 3602.0, 3675.0, 3753.0, 3827.0, 4214.0, 4299.0, 4513.0, 4598.0, 7393.0, 7550.0, 7730.0, 7910.0, 8090.0, 8260.0, 8650.0, 8830.0, 9030.0, 9210.0, 9720.0, 9870.0, 10040.0, 10200.0, 11410.0, 11600.0, 11990.0, 12160.0, 25260.0, 25680.0, 26150.0, 26590.0, 31060.0, 31640.0, 32400.0, 32836.5, 129570.3, 131821.0], "Electron affinity": 0.53}, "V": {"Atomic mass": 50.9415, "Atomic no": 23, "Atomic orbitals": {"1s": -195.224014, "2p": -18.435189, "2s": -21.815346, "3d": -0.204634, "3p": -1.610516, "3s": -2.526904, "4s": -0.175968}, "Atomic radius": 1.35, "Atomic radius calculated": 1.71, "Boiling point": "3680 K", "Brinell hardness": "628 MN m-2", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "8.4 x10-6K-1", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "6110 kg m-3", "Electrical resistivity": "20 10-8 Ω m", "Electronic structure": "[Ar].3d3.4s2", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"2": 0.93, "3": 0.78, "4": 0.72, "5": 0.68}, "Liquid range": "1497 K", "Melting point": "2183 K", "Mendeleev no": 54, "Mineral hardness": "7.0", "Molar volume": "8.32 cm3", "Name": "Vanadium", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.37", "Reflectivity": "61 %", "Refractive index": "no data", "Rigidity modulus": "47 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "3": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}}, "4": {"V": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}, "VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VIII": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "5": {"IV": {"": {"crystal_radius": 0.495, "ionic_radius": 0.355}}, "V": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "5.40 K", "Thermal conductivity": "31 W m-1 K-1", "Van der waals radius": 2.07, "Velocity of sound": "4560 m s-1", "Vickers hardness": "628 MN m-2", "X": 1.63, "Youngs modulus": "128 GPa", "NMR Quadrupole Moment": {"V-50": 210.4, "V-51": -52.1}, "Metallic radius": 1.347, "iupac_ordering": 55, "IUPAC ordering": 55, "Ground level": "4F3/2", "Ionization energies": [6.746187, 14.634, 29.3111, 46.709, 65.28165, 128.125, 150.72, 173.55, 206.0, 230.5, 254.8, 308.5, 336.274, 896.0, 977.2, 1062.9, 1165.2, 1258.9, 1354.2, 1486.7, 1569.656, 6851.3109, 7246.1226], "Electron affinity": 0.527662}, "W": {"Atomic mass": 183.84, "Atomic no": 74, "Atomic orbitals": {"1s": -2341.042887, "2p": -369.013973, "2s": -384.856157, "3d": -66.724787, "3p": -80.502102, "3s": -87.867792, "4d": -8.879693, "4f": -1.550835, "4p": -14.495102, "4s": -17.570797, "5d": -0.220603, "5p": -1.504457, "5s": -2.396018, "6s": -0.181413}, "Atomic radius": 1.35, "Atomic radius calculated": 1.93, "Boiling point": "5828 K", "Brinell hardness": "2570 MN m-2", "Bulk modulus": "310 GPa", "Coefficient of linear thermal expansion": "4.5 x10-6K-1", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "19250 kg m-3", "Electrical resistivity": "5.4 10-8 Ω m", "Electronic structure": "[Xe].4f14.5d4.6s2", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"4": 0.8, "5": 0.76, "6": 0.74}, "Liquid range": "2133 K", "Melting point": "3695 K", "Mendeleev no": 55, "Mineral hardness": "7.5", "Molar volume": "9.47 cm3", "Name": "Tungsten", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.28", "Reflectivity": "62 %", "Refractive index": "no data", "Rigidity modulus": "161 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}}, "5": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "6": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "0.015 K", "Thermal conductivity": "170 W m-1 K-1", "Van der waals radius": 2.18, "Velocity of sound": "5174 m s-1", "Vickers hardness": "3430 MN m-2", "X": 2.36, "Youngs modulus": "411 GPa", "Metallic radius": 1.41, "iupac_ordering": 56, "IUPAC ordering": 56, "Ground level": "5D0", "Ionization energies": [7.86403, 16.37, 26.0, 38.2, 51.6, 64.77, 122.01, 141.2, 160.2, 179.0, 208.9, 231.6, 258.3, 290.7, 325.3, 361.9, 387.9, 420.7, 462.1, 502.6, 543.4, 594.5, 640.6, 685.6, 734.1, 784.4, 833.4, 881.4, 1132.2, 1180.0, 1230.4, 1283.4, 1335.1, 1386.8, 1459.9, 1512.4, 1569.1, 1621.7, 1829.8, 1882.9, 1940.6, 1994.8, 2149.1, 2210.0, 2354.5, 2414.1, 4057.0, 4180.0, 4309.0, 4446.0, 4578.0, 4709.0, 4927.0, 5063.0, 5209.0, 5348.0, 5719.0, 5840.0, 5970.0, 6093.0, 6596.0, 6735.0, 7000.0, 7130.0, 15566.0, 15896.0, 16252.0, 16588.0, 18476.0, 18872.0, 19362.0, 19686.74, 79181.94, 80755.6], "Electron affinity": 0.816268}, "Xe": {"Atomic mass": 131.293, "Atomic no": 54, "Atomic orbitals": {"1s": -1208.688993, "2p": -172.599583, "2s": -183.327495, "3d": -24.37823, "3p": -32.867042, "3s": -37.415454, "4d": -2.286666, "4p": -5.063802, "4s": -6.67834, "5p": -0.309835, "5s": -0.672086}, "Atomic radius": "no data", "Atomic radius calculated": 1.08, "Boiling point": "165.1 K", "Brinell hardness": "no data MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10-6K-1", "Critical temperature": "289.7 K", "Density of solid": "no data kg m-3", "Electrical resistivity": "no data 10-8 Ω m", "Electronic structure": "[Kr].4d10.5s2.5p6", "Ionic radii": {"8": 0.62}, "Liquid range": "3.7 K", "Max oxidation state": 8.0, "Melting point": "161.4 K", "Mendeleev no": 5, "Min oxidation state": 2.0, "Mineral hardness": "no data", "Molar volume": "35.92 cm3", "Name": "Xenon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000702", "Rigidity modulus": "no data GPa", "Shannon radii": {"8": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.00565 W m-1 K-1", "Van der waals radius": 2.16, "Velocity of sound": "1090 m s-1", "Vickers hardness": "no data MN m-2", "X": 2.6, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 1, "IUPAC ordering": 1, "Ground level": "1S0", "Ionization energies": [12.1298437, 20.975, 31.05, 42.2, 54.1, 66.703, 91.6, 105.9778, 179.84, 202.0, 229.02, 255.0, 281.0, 314.0, 343.0, 374.0, 404.0, 434.0, 549.0, 582.0, 616.0, 650.0, 700.0, 736.0, 818.0, 857.0, 1493.0, 1571.0, 1653.0, 1742.0, 1826.0, 1919.0, 2023.0, 2113.0, 2209.0, 2300.0, 2556.0, 2637.0, 2726.0, 2811.0, 2975.0, 3068.0, 3243.0, 3333.8, 7660.0, 7889.0, 8144.0, 8382.0, 8971.0, 9243.0, 9581.0, 9810.37, 40271.724, 41299.71], "Electron affinity": -0.82}, "Y": {"Atomic mass": 88.90585, "Atomic no": 39, "Atomic orbitals": {"1s": -605.631981, "2p": -74.803201, "2s": -81.789102, "3d": -5.671499, "3p": -10.399926, "3s": -12.992217, "4d": -0.108691, "4p": -1.02449, "4s": -1.697124, "5s": -0.150727}, "Atomic radius": 1.8, "Atomic radius calculated": 2.12, "Boiling point": "3609 K", "Brinell hardness": "589 MN m-2", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "10.6 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "4472 kg m-3", "Electrical resistivity": "about 60 10-8 Ω m", "Electronic structure": "[Kr].4d1.5s2", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.04}, "Liquid range": "1810 K", "Melting point": "1799 K", "Mendeleev no": 25, "Mineral hardness": "no data", "Molar volume": "19.88 cm3", "Name": "Yttrium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VIII": {"": {"crystal_radius": 1.159, "ionic_radius": 1.019}}, "IX": {"": {"crystal_radius": 1.215, "ionic_radius": 1.075}}}}, "Superconduction temperature": "1.3 (under pressure)K", "Thermal conductivity": "17 W m-1 K-1", "Van der waals radius": 2.32, "Velocity of sound": "3300 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.22, "Youngs modulus": "64 GPa", "Metallic radius": 1.8, "iupac_ordering": 48, "IUPAC ordering": 48, "Ground level": "2D3/2", "Ionization energies": [6.21726, 12.2236, 20.52441, 60.6072, 75.35, 91.39, 110.02, 128.12, 145.64, 185.7, 205.814, 374.04, 414.0, 463.0, 512.0, 559.0, 624.0, 677.0, 733.0, 790.0, 847.0, 1010.0, 1061.9, 1120.2, 1190.0, 1253.0, 1300.0, 1427.6, 1483.12, 3562.9, 3720.0, 3892.0, 4060.0, 4299.0, 4484.0, 4724.0, 4875.731, 20415.717, 21115.55], "Electron affinity": 0.30712}, "Yb": {"Atomic mass": 173.04, "Atomic no": 70, "Atomic orbitals": {"1s": -2084.069389, "2p": -323.178219, "2s": -337.978976, "3d": -56.026315, "3p": -68.698655, "3s": -75.47663, "4d": -6.574963, "4f": -0.286408, "4p": -11.558246, "4s": -14.312076, "5p": -0.966137, "5s": -1.683886, "6s": -0.136989}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "1469 K", "Brinell hardness": "343 MN m-2", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "26.3 x10-6K-1", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6570 kg m-3", "Electrical resistivity": "25.0 10-8 Ω m", "Electronic structure": "[Xe].4f14.6s2", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.16, "3": 1.008}, "Liquid range": "372 K", "Melting point": "1097 K", "Mendeleev no": 17, "Mineral hardness": "no data", "Molar volume": "24.84 cm3", "Name": "Ytterbium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "9.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}, "3": {"VI": {"": {"crystal_radius": 1.008, "ionic_radius": 0.868}}, "VII": {"": {"crystal_radius": 1.065, "ionic_radius": 0.925}}, "VIII": {"": {"crystal_radius": 1.125, "ionic_radius": 0.985}}, "IX": {"": {"crystal_radius": 1.182, "ionic_radius": 1.042}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "39 W m-1 K-1", "Van der waals radius": 2.26, "Velocity of sound": "1590 m s-1", "Vickers hardness": "206 MN m-2", "X": 1.1, "Youngs modulus": "24 GPa", "Metallic radius": 1.94, "iupac_ordering": 34, "IUPAC ordering": 34, "Ground level": "1S0", "Ionization energies": [6.25416, 12.179185, 25.053, 43.61, 65.6, 99.0, 117.0, 135.0, 163.0, 182.0, 209.0, 244.0, 279.0, 301.0, 324.0, 360.0, 396.0, 431.0, 469.0, 505.0, 540.0, 580.0, 610.0, 651.0, 882.0, 924.0, 971.0, 1019.0, 1065.0, 1114.0, 1175.0, 1224.0, 1275.0, 1324.0, 1516.0, 1564.0, 1618.0, 1668.0, 1789.0, 1845.0, 1978.0, 2036.4, 3443.0, 3555.0, 3677.0, 3805.0, 3929.0, 4051.0, 4238.0, 4364.0, 4502.0, 4630.0, 4988.0, 5101.0, 5224.0, 5339.0, 5731.0, 5860.0, 6111.0, 6236.0, 13784.0, 14093.0, 14435.0, 14752.0, 16191.0, 16570.0, 17050.0, 17365.44, 70123.04, 71574.8], "Electron affinity": -0.02}, "Zn": {"Atomic mass": 65.409, "Atomic no": 30, "Atomic orbitals": {"1s": -344.969756, "2p": -36.648765, "2s": -41.531323, "3d": -0.398944, "3p": -3.022363, "3s": -4.573041, "4s": -0.222725}, "Atomic radius": 1.35, "Atomic radius calculated": 1.42, "Boiling point": "1180 K", "Brinell hardness": "412 MN m-2", "Bulk modulus": "70 GPa", "Coefficient of linear thermal expansion": "30.2 x10-6K-1", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "7140 kg m-3", "Electrical resistivity": "6.0 10-8 Ω m", "Electronic structure": "[Ar].3d10.4s2", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.88}, "Liquid range": "487.32 K", "Melting point": "692.68 K", "Mendeleev no": 76, "Mineral hardness": "2.5", "Molar volume": "9.16 cm3", "Name": "Zinc", "Oxidation states": [1, 2], "Poissons ratio": "0.25", "Reflectivity": "80 %", "Refractive index": "1.002050", "Rigidity modulus": "43 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "V": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}}, "Superconduction temperature": "0.85 K", "Thermal conductivity": "120 W m-1 K-1", "Van der waals radius": 2.01, "Velocity of sound": "3700 m s-1", "Vickers hardness": "no data MN m-2", "X": 1.65, "Youngs modulus": "108 GPa", "NMR Quadrupole Moment": {"Zn-67": 150.15}, "Metallic radius": 1.34, "iupac_ordering": 76, "IUPAC ordering": 76, "Ground level": "1S0", "Ionization energies": [9.394197, 17.96439, 39.7233, 59.573, 82.6, 108.0, 133.9, 173.9, 203.0, 238.0, 274.4, 310.8, 417.6, 453.4, 490.6, 540.0, 577.8, 613.3, 697.5, 737.366, 1846.8, 1961.0, 2085.0, 2214.0, 2358.0, 2491.5, 2669.9, 2781.996, 11864.9399, 12388.929], "Electron affinity": -0.62}, "Zr": {"Atomic mass": 91.224, "Atomic no": 40, "Atomic orbitals": {"1s": -639.292236, "2p": -80.010043, "2s": -87.237062, "3d": -6.544643, "3p": -11.514415, "3s": -14.230432, "4d": -0.150673, "4p": -1.186597, "4s": -1.918971, "5s": -0.162391}, "Atomic radius": 1.55, "Atomic radius calculated": 2.06, "Boiling point": "4682 K", "Brinell hardness": "650 MN m-2", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.7 x10-6K-1", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "6511 kg m-3", "Electrical resistivity": "43.3 10-8 Ω m", "Electronic structure": "[Kr].4d2.5s2", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.86}, "Liquid range": "2554 K", "Melting point": "2128 K", "Mendeleev no": 49, "Mineral hardness": "5.0", "Molar volume": "14.02 cm3", "Name": "Zirconium", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "33 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VII": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}, "IX": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "0.61 K", "Thermal conductivity": "23 W m-1 K-1", "Van der waals radius": 2.23, "Velocity of sound": "3800 m s-1", "Vickers hardness": "903 MN m-2", "X": 1.33, "Youngs modulus": "68 GPa", "Metallic radius": 1.602, "iupac_ordering": 51, "IUPAC ordering": 51, "Ground level": "3F2", "Ionization energies": [6.634126, 13.13, 23.17, 34.41836, 80.348, 96.38, 112.0, 133.7, 153.0, 172.02, 214.9, 236.252, 426.0, 470.0, 520.0, 573.0, 622.0, 690.0, 745.0, 803.0, 863.0, 922.0, 1092.0, 1144.7, 1205.4, 1277.0, 1344.0, 1392.0, 1525.1, 1582.37, 3788.0, 3950.0, 4127.0, 4300.0, 4553.0, 4744.0, 4991.0, 5146.935, 21516.469, 22236.678], "Electron affinity": 0.433289}, "Rf": {"Atomic mass": 267, "Atomic no": 104, "Name": "Rutherfordium", "Ground level": "3F2", "Ionization energies": [6.02, 14.35, 23.84, 31.87, 64.0, 77.0, 102.0, 119.0, 146.1, 169.0, 193.0, 225.0, 244.0, 275.0, null, 791.0, 825.0, 860.0, 899.0, 936.0, 972.0, 1036.0, 1073.0, 1114.0, 1151.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3857.0, 3938.0, 4025.0, 4116.0, 4203.0, 4287.0, 4489.0, 4580.0, 4670.0, 4760.0, 5130.0, 5210.0, 5300.0, 5390.0, 6100.0, 6200.0, 6470.0, 6570.0, 10170.0, 10360.0, 10560.0, 10780.0, 10980.0, 11180.0, 11750.0, 11960.0, 12200.0, 12410.0, 13010.0, 13190.0, 13400.0, 13600.0, 15800.0, 16000.0, 16400.0, 16700.0, 33100.0, 33600.0, 34100.0, 34600.0, 42700.0, 43400.0, 44300.0, null, null, 177148.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Db": {"Atomic mass": 268, "Atomic no": 105, "Name": "Dubnium", "Ground level": "4F3/2", "Ionization energies": [6.8, 14.0, 23.1, 33.0, 43.0, 86.0, 98.9, 126.0, 145.1, 172.0, 196.0, 220.9, 254.0, 274.0, 307.0, null, 838.0, 872.0, 908.0, 948.0, 985.0, 1022.0, 1089.0, 1126.0, 1168.0, 1207.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3975.0, 4057.0, 4145.0, 4237.0, 4326.0, 4411.0, 4620.0, 4710.0, 4810.0, 4900.0, 5260.0, 5350.0, 5450.0, 5530.0, 6280.0, 6380.0, 6650.0, 6760.0, 10420.0, 10610.0, 10820.0, 11040.0, 11240.0, 11440.0, 12040.0, 12250.0, 12480.0, 12700.0, 13300.0, 13500.0, 13700.0, 13900.0, 16200.0, 16400.0, 16900.0, 17100.0, 33800.0, 34300.0, 34800.0, 35300.0, 43800.0, 44500.0, 45400.0, null, null, 181444.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Sg": {"Atomic mass": 269, "Atomic no": 106, "Name": "Seaborgium", "Ground level": "0", "Ionization energies": [7.8, 17.1, 25.8, 35.5, 47.2, 59.3, 109.0, 122.0, 152.0, 170.0, 200.0, 224.0, 251.0, 285.0, 306.0, 339.0, null, 885.0, 921.0, 958.0, 998.0, 1036.0, 1073.0, 1143.0, 1181.0, 1223.0, 1263.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4095.0, 4178.0, 4267.0, 4360.0, 4450.0, 4540.0, 4750.0, 4840.0, 4940.0, 5030.0, 5410.0, 5490.0, 5590.0, 5680.0, 6460.0, 6570.0, 6840.0, 6950.0, 10680.0, 10870.0, 11080.0, 11300.0, 11510.0, 11710.0, 12320.0, 12540.0, 12780.0, 12990.0, 13600.0, 13800.0, 14000.0, 14200.0, 16600.0, 16800.0, 17300.0, 17500.0, 34500.0, 35000.0, 35600.0, 36100.0, 44900.0, 45700.0, 46600.0, null, null, 185839.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Bh": {"Atomic mass": 270, "Atomic no": 107, "Name": "Bohrium", "Ground level": "5/2", "Ionization energies": [7.7, 17.5, 26.7, 37.3, 49.0, 62.1, 74.9, 134.0, 148.0, 178.0, 198.0, 228.0, 255.0, 281.0, 318.0, 337.0, 374.0, null, 934.0, 969.0, 1008.0, 1049.0, 1088.0, 1126.0, 1197.0, 1237.0, 1280.0, 1320.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4216.0, 4301.0, 4390.0, 4486.0, 4580.0, 4660.0, 4890.0, 4980.0, 5080.0, 5170.0, 5550.0, 5640.0, 5740.0, 5830.0, 6650.0, 6760.0, 7040.0, 7140.0, 10930.0, 11130.0, 11340.0, 11560.0, 11780.0, 11980.0, 12610.0, 12830.0, 13070.0, 13300.0, 13900.0, 14100.0, 14300.0, 14500.0, 17000.0, 17300.0, 17700.0, 18000.0, 35200.0, 35700.0, 36300.0, 36800.0, 46100.0, 46900.0, 47800.0, null, null, 190331.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Hs": {"Atomic mass": 270, "Atomic no": 108, "Name": "Hassium", "Ground level": "4", "Ionization energies": [7.6, 18.2, 29.3, 37.7, 51.2, 64.0, 78.1, 91.7, 159.9, 173.9, 206.1, 227.0, 258.0, 285.0, 314.0, 351.0, 371.0, 409.0, null, 984.0, 1020.0, 1060.0, 1101.0, 1140.0, 1180.0, 1253.0, 1294.0, 1338.0, 1379.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4339.0, 4425.0, 4516.0, 4610.0, 4700.0, 4790.0, 5020.0, 5110.0, 5220.0, 5310.0, 5700.0, 5780.0, 5880.0, 5980.0, 6840.0, 6950.0, 7230.0, 7340.0, 11200.0, 11390.0, 11610.0, 11830.0, 12040.0, 12250.0, 12910.0, 13130.0, 13400.0, 13600.0, 14200.0, 14400.0, 14600.0, 14800.0, 17500.0, 17700.0, 18200.0, 18400.0, 35900.0, 36400.0, 37000.0, 37500.0, 47300.0, 48100.0, 49000.0, null, null, 194917.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Mt": {"Atomic mass": 278, "Atomic no": 109, "Name": "Meitnerium", "Ground level": null, "Ionization energies": [50.0, null, null, 94.0, 109.0, 187.0, 202.0, 235.9, 257.0, 289.0, 318.0, 346.0, 386.0, 406.0, 445.0, null, 1035.0, 1072.0, 1112.0, 1154.0, 1195.0, 1234.0, 1311.0, 1352.0, 1397.0, 1439.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4464.0, 4551.0, 4640.0, 4740.0, 4830.0, 4920.0, 5160.0, 5250.0, 5360.0, 5450.0, 5840.0, 5930.0, 6030.0, 6130.0, 7030.0, 7150.0, 7430.0, 7550.0, 11460.0, 11660.0, 11870.0, 12100.0, 12320.0, 12530.0, 13200.0, 13400.0, 13700.0, 13900.0, 14500.0, 14700.0, 14900.0, 15100.0, 17900.0, 18200.0, 18700.0, 18900.0, 36700.0, 37200.0, 37800.0, 38300.0, 48500.0, 49400.0, 50300.0, null, null, 199606.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Ds": {"Atomic mass": 281, "Atomic no": 110, "Name": "Darmstadtium", "Ground level": null, "Ionization energies": [65.0, null, null, 112.9, 128.0, 216.0, 231.0, 266.0, 288.0, 322.0, 352.0, 380.0, 422.0, 442.0, 483.0, null, 1087.0, 1125.0, 1165.0, 1208.0, 1250.0, 1290.0, 1369.0, 1412.0, 1457.0, 1500.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4590.0, 4680.0, 4770.0, 4870.0, 4960.0, 5060.0, 5300.0, 5400.0, 5500.0, 5600.0, 5990.0, 6080.0, 6190.0, 6280.0, 7230.0, 7350.0, 7640.0, 7750.0, 11730.0, 11930.0, 12140.0, 12380.0, 12600.0, 12810.0, 13500.0, 13700.0, 14000.0, 14200.0, 14800.0, 15000.0, 15300.0, 15500.0, 18400.0, 18600.0, 19100.0, 19400.0, 37400.0, 37900.0, 38500.0, 39100.0, 49800.0, 50700.0, 51600.0, null, null, 204400.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Rg": {"Atomic mass": 282, "Atomic no": 111, "Name": "Roentgenium", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.565, "Van der waals radius": "no data"}, "Cn": {"Atomic mass": 285, "Atomic no": 112, "Name": "Copernicium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Nh": {"Atomic mass": 286, "Atomic no": 113, "Name": "Nihonium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.69, "Van der waals radius": "no data"}, "Fl": {"Atomic mass": 289, "Atomic no": 114, "Name": "Flerovium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Mc": {"Atomic mass": 290, "Atomic no": 115, "Name": "Moscovium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.366, "Van der waals radius": "no data"}, "Lv": {"Atomic mass": 293, "Atomic no": 116, "Name": "Livermorium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.776, "Van der waals radius": "no data"}, "Ts": {"Atomic mass": 294, "Atomic no": 117, "Name": "Tennessine", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.719, "Van der waals radius": "no data"}, "Og": {"Atomic mass": 2949, "Atomic no": 118, "Name": "Oganesson", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.0561, "Van der waals radius": "no data"}} \ No newline at end of file diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini new file mode 100644 index 0000000000000000000000000000000000000000..ea0795d3944031a94a863d2bfd419fbcac26cd99 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/preprocess_default.ini @@ -0,0 +1,20 @@ +[basic] +raw_dir = /your/own/path +processed_dir = /your/own/path +target = hamiltonian +interface = openmx +multiprocessing = 0 +local_coordinate = True +get_S = False + +[interpreter] +julia_interpreter = julia + +[graph] +radius = -1.0 +create_from_DFT = True +r2_rand = False + +[magnetic_moment] +parse_magnetic_moment = False +magnetic_element = ["Cr", "Mn", "Fe", "Co", "Ni"] diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py new file mode 100644 index 0000000000000000000000000000000000000000..f8840aecbdcd152153954f02d0ce6e8e42cb450c --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/siesta_get_data.py @@ -0,0 +1,336 @@ +import os +import numpy as np +from numpy.core.fromnumeric import sort +import scipy as sp +import h5py +import json +from scipy.io import FortranFile + +# Transfer SIESTA output to DeepH format +# DeepH-pack: https://deeph-pack.readthedocs.io/en/latest/index.html +# Coded by ZC Tang @ Tsinghua Univ. e-mail: az_txycha@126.com + +def siesta_parse(input_path, output_path): + input_path = os.path.abspath(input_path) + output_path = os.path.abspath(output_path) + os.makedirs(output_path, exist_ok=True) + + # finds system name + f_list = os.listdir(input_path) + for f_name in f_list: + if f_name[::-1][0:9] == 'XDNI_BRO.': + system_name = f_name[:-9] + + with open('{}/{}.STRUCT_OUT'.format(input_path,system_name), 'r') as struct: # structure info from standard output + lattice = np.empty((3,3)) + for i in range(3): + line = struct.readline() + linesplit = line.split() + lattice[i,:] = linesplit[:] + np.savetxt('{}/lat.dat'.format(output_path), np.transpose(lattice), fmt='%.18e') + line = struct.readline() + linesplit = line.split() + num_atoms = int(linesplit[0]) + atom_coord = np.empty((num_atoms, 4)) + for i in range(num_atoms): + line = struct.readline() + linesplit = line.split() + atom_coord[i, :] = linesplit[1:] + np.savetxt('{}/element.dat'.format(output_path), atom_coord[:,0], fmt='%d') + + atom_coord_cart = np.genfromtxt('{}/{}.XV'.format(input_path,system_name),skip_header = 4) + atom_coord_cart = atom_coord_cart[:,2:5] * 0.529177249 + np.savetxt('{}/site_positions.dat'.format(output_path), np.transpose(atom_coord_cart)) + + orb_indx = np.genfromtxt('{}/{}.ORB_INDX'.format(input_path,system_name), skip_header=3, skip_footer=17) + # orb_indx rows: 0 orbital id 1 atom id 2 atom type 3 element symbol + # 4 orbital id within atom 5 n 6 l + # 7 m 8 zeta 9 Polarized? 10 orbital symmetry + # 11 rc(a.u.) 12-14 R 15 equivalent orbital index in uc + + orb_indx[:,12:15]=orb_indx[:,12:15] + + with open('{}/R_list.dat'.format(output_path),'w') as R_list_f: + R_prev = np.empty(3) + for i in range(len(orb_indx)): + R = orb_indx[i, 12:15] + if (R != R_prev).any(): + R_prev = R + R_list_f.write('{} {} {}\n'.format(int(R[0]), int(R[1]), int(R[2]))) + + ia2Riua = np.empty((0,4)) #DeepH key + ia = 0 + for i in range(len(orb_indx)): + if orb_indx[i][1] != ia: + ia = orb_indx[i][1] + Riua = np.empty((1,4)) + Riua[0,0:3] = orb_indx[i][12:15] + iuo = int(orb_indx[i][15]) + iua = int(orb_indx[iuo-1,1]) + Riua[0,3] = int(iua) + ia2Riua = np.append(ia2Riua, Riua) + ia2Riua = ia2Riua.reshape(int(len(ia2Riua)/4),4) + + + #hamiltonians.h5, density_matrixs.h5, overlap.h5 + info = {'nsites' : num_atoms, 'isorthogonal': False, 'isspinful': False, 'norbits': len(orb_indx)} + with open('{}/info.json'.format(output_path), 'w') as info_f: + json.dump(info, info_f) + + a1 = lattice[0, :] + a2 = lattice[1, :] + a3 = lattice[2, :] + b1 = 2 * np.pi * np.cross(a2, a3) / (np.dot(a1, np.cross(a2, a3))) + b2 = 2 * np.pi * np.cross(a3, a1) / (np.dot(a2, np.cross(a3, a1))) + b3 = 2 * np.pi * np.cross(a1, a2) / (np.dot(a3, np.cross(a1, a2))) + rlattice = np.array([b1, b2, b3]) + np.savetxt('{}/rlat.dat'.format(output_path), np.transpose(rlattice), fmt='%.18e') + + # Cope with orbital type information + i = 0 + with open('{}/orbital_types.dat'.format(output_path), 'w') as orb_type_f: + atom_current = 0 + while True: # Loop over atoms in unitcell + if atom_current != orb_indx[i, 1]: + if atom_current != 0: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + + atom_current = int(orb_indx[i, 1]) + atom_orb_cnt = np.array([0,0,0,0]) # number of s, p, d, f orbitals in specific atom + l = int(orb_indx[i, 6]) + atom_orb_cnt[l] += 1 + i += 1 + if i > len(orb_indx)-1: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + if orb_indx[i, 0] != orb_indx[i, 15]: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + + # yields key for *.h5 file + orb2deephorb = np.zeros((len(orb_indx), 5)) + atom_current = 1 + orb_atom_current = np.empty((0)) # stores orbitals' id in siesta, n, l, m and z, will be reshaped into orb*5 + t = 0 + for i in range(len(orb_indx)): + orb_atom_current = np.append(orb_atom_current, i) + orb_atom_current = np.append(orb_atom_current, orb_indx[i,5:9]) + if i != len(orb_indx)-1 : + if orb_indx[i+1,1] != atom_current: + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: #p + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: #d + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + atom_current += 1 + orb_atom_current = np.empty((0)) + + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + + # Read Useful info of HSX, We only need H and S from this file, but due to structure of fortran unformatted, extra information must be read + f = FortranFile('{}/{}.HSX'.format(input_path,system_name), 'r') + tmpt = f.read_ints() # no_u, no_s, nspin, nh + no_u = tmpt[0] + no_s = tmpt[1] + nspin = tmpt[2] + nh = tmpt[3] + tmpt = f.read_ints() # gamma + tmpt = f.read_ints() # indxuo + tmpt = f.read_ints() # numh + maxnumh = max(tmpt) + listh = np.zeros((no_u, maxnumh),dtype=int) + for i in range(no_u): + tmpt=f.read_ints() # listh + for j in range(len(tmpt)): + listh[i,j] = tmpt[j] + + # finds set of connected atoms + connected_atoms = set() + for i in range(no_u): + for j in range(maxnumh): + if listh[i,j] == 0: + #print(j) + break + else: + atom_1 = int(orb2deephorb[i,3])#orbit i belongs to atom_1 + atom_2 = int(orb2deephorb[listh[i,j]-1,3])# orbit j belongs to atom_2 + Rijk = orb2deephorb[listh[i,j]-1,0:3] + Rijk = Rijk.astype(int) + connected_atoms = connected_atoms | set(['[{}, {}, {}, {}, {}]'.format(Rijk[0],Rijk[1],Rijk[2],atom_1,atom_2)]) + + + H_block_sparse = dict() + for atom_pair in connected_atoms: + H_block_sparse[atom_pair] = [] + # converts csr-like matrix into coo form in atomic pairs + for i in range(nspin): + for j in range(no_u): + tmpt=f.read_reals(dtype=' atom2nu[int(orb_indx[i,1])-1]: + atom2nu[int(orb_indx[i,1]-1)] = int(orb_indx[i,4]) + + # converts coo sparse matrix into full matrix + for Rijkab in H_block_sparse.keys(): + sparse_form = H_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2]/0.036749324533634074/2 + H_block_sparse[Rijkab]=tmpt + f.close() + f = h5py.File('{}/hamiltonians.h5'.format(output_path),'w') + for Rijkab in H_block_sparse.keys(): + f[Rijkab] = H_block_sparse[Rijkab] + + for Rijkab in S_block_sparse.keys(): + sparse_form = S_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2] + S_block_sparse[Rijkab]=tmpt + + f.close() + f = h5py.File('{}/overlaps.h5'.format(output_path),'w') + for Rijkab in S_block_sparse.keys(): + f[Rijkab] = S_block_sparse[Rijkab] + f.close() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py new file mode 100644 index 0000000000000000000000000000000000000000..7e0279129b325df3032288c579de9a937ea0ba14 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/rotate.py @@ -0,0 +1,277 @@ +import json +import os.path +import warnings + +import numpy as np +import h5py +import torch +from e3nn.o3 import Irrep, Irreps, matrix_to_angles + +from deeph import load_orbital_types + +dtype_dict = { + np.float32: (torch.float32, torch.float32, torch.complex64), + np.float64: (torch.float64, torch.float64, torch.complex128), + np.complex64: (torch.complex64, torch.float32, torch.complex64), + np.complex128: (torch.complex128, torch.float64, torch.complex128), + torch.float32: (torch.float32, torch.float32, torch.complex64), + torch.float64: (torch.float64, torch.float64, torch.complex128), + torch.complex64: (torch.complex64, torch.float32, torch.complex64), + torch.complex128: (torch.complex128, torch.float64, torch.complex128), +} + + +class Rotate: + def __init__(self, torch_dtype, torch_dtype_real=torch.float64, torch_dtype_complex=torch.cdouble, + device=torch.device('cpu'), spinful=False): + self.dtype = torch_dtype + self.torch_dtype_real = torch_dtype_real + self.device = device + self.spinful = spinful + sqrt_2 = 1.4142135623730951 + self.Us_openmx = { + 0: torch.tensor([1], dtype=torch_dtype_complex, device=device), + 1: torch.tensor([[-1 / sqrt_2, 1j / sqrt_2, 0], [0, 0, 1], [1 / sqrt_2, 1j / sqrt_2, 0]], + dtype=torch_dtype_complex, device=device), + 2: torch.tensor([[0, 1 / sqrt_2, -1j / sqrt_2, 0, 0], + [0, 0, 0, -1 / sqrt_2, 1j / sqrt_2], + [1, 0, 0, 0, 0], + [0, 0, 0, 1 / sqrt_2, 1j / sqrt_2], + [0, 1 / sqrt_2, 1j / sqrt_2, 0, 0]], dtype=torch_dtype_complex, device=device), + 3: torch.tensor([[0, 0, 0, 0, 0, -1 / sqrt_2, 1j / sqrt_2], + [0, 0, 0, 1 / sqrt_2, -1j / sqrt_2, 0, 0], + [0, -1 / sqrt_2, 1j / sqrt_2, 0, 0, 0, 0], + [1, 0, 0, 0, 0, 0, 0], + [0, 1 / sqrt_2, 1j / sqrt_2, 0, 0, 0, 0], + [0, 0, 0, 1 / sqrt_2, 1j / sqrt_2, 0, 0], + [0, 0, 0, 0, 0, 1 / sqrt_2, 1j / sqrt_2]], dtype=torch_dtype_complex, device=device), + } + self.Us_openmx2wiki = { + 0: torch.eye(1, dtype=torch_dtype).to(device=device), + 1: torch.eye(3, dtype=torch_dtype)[[1, 2, 0]].to(device=device), + 2: torch.eye(5, dtype=torch_dtype)[[2, 4, 0, 3, 1]].to(device=device), + 3: torch.eye(7, dtype=torch_dtype)[[6, 4, 2, 0, 1, 3, 5]].to(device=device) + } + self.Us_wiki2openmx = {k: v.T for k, v in self.Us_openmx2wiki.items()} + + def rotate_e3nn_v(self, v, R, l, order_xyz=True): + if self.spinful: + raise NotImplementedError + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + return v @ Irrep(l, 1).D_from_matrix(R_e3nn) + + def rotate_openmx_H_old(self, H, R, l_lefts, l_rights, order_xyz=True): + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + + block_lefts = [] + for l_left in l_lefts: + block_lefts.append( + self.Us_openmx2wiki[l_left].T @ Irrep(l_left, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_left]) + rotation_left = torch.block_diag(*block_lefts) + + block_rights = [] + for l_right in l_rights: + block_rights.append( + self.Us_openmx2wiki[l_right].T @ Irrep(l_right, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_right]) + rotation_right = torch.block_diag(*block_rights) + + return torch.einsum("cd,ca,db->ab", H, rotation_left, rotation_right) + + def rotate_openmx_H(self, H, R, l_lefts, l_rights, order_xyz=True): + # spin-1/2 is writed by gongxx + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + irreps_left = Irreps([(1, (l, 1)) for l in l_lefts]) + irreps_right = Irreps([(1, (l, 1)) for l in l_rights]) + U_left = irreps_left.D_from_matrix(R_e3nn) + U_right = irreps_right.D_from_matrix(R_e3nn) + openmx2wiki_left = torch.block_diag(*[self.Us_openmx2wiki[l] for l in l_lefts]) + openmx2wiki_right = torch.block_diag(*[self.Us_openmx2wiki[l] for l in l_rights]) + if self.spinful: + U_left = torch.kron(self.D_one_half(R_e3nn), U_left) + U_right = torch.kron(self.D_one_half(R_e3nn), U_right) + openmx2wiki_left = torch.block_diag(openmx2wiki_left, openmx2wiki_left) + openmx2wiki_right = torch.block_diag(openmx2wiki_right, openmx2wiki_right) + return openmx2wiki_left.T @ U_left.transpose(-1, -2).conj() @ openmx2wiki_left @ H \ + @ openmx2wiki_right.T @ U_right @ openmx2wiki_right + + def rotate_openmx_phiVdphi(self, phiVdphi, R, l_lefts, l_rights, order_xyz=True): + if self.spinful: + raise NotImplementedError + assert phiVdphi.shape[-1] == 3 + assert len(R.shape) == 2 + if order_xyz: + R_e3nn = self.rotate_matrix_convert(R) + else: + R_e3nn = R + block_lefts = [] + for l_left in l_lefts: + block_lefts.append( + self.Us_openmx2wiki[l_left].T @ Irrep(l_left, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_left]) + rotation_left = torch.block_diag(*block_lefts) + + block_rights = [] + for l_right in l_rights: + block_rights.append( + self.Us_openmx2wiki[l_right].T @ Irrep(l_right, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[l_right]) + rotation_right = torch.block_diag(*block_rights) + + rotation_x = self.Us_openmx2wiki[1].T @ Irrep(1, 1).D_from_matrix(R_e3nn) @ self.Us_openmx2wiki[1] + + return torch.einsum("def,da,eb,fc->abc", phiVdphi, rotation_left, rotation_right, rotation_x) + + def wiki2openmx_H(self, H, l_left, l_right): + if self.spinful: + raise NotImplementedError + return self.Us_openmx2wiki[l_left].T @ H @ self.Us_openmx2wiki[l_right] + + def openmx2wiki_H(self, H, l_left, l_right): + if self.spinful: + raise NotImplementedError + return self.Us_openmx2wiki[l_left] @ H @ self.Us_openmx2wiki[l_right].T + + def rotate_matrix_convert(self, R): + return R.index_select(0, R.new_tensor([1, 2, 0]).int()).index_select(1, R.new_tensor([1, 2, 0]).int()) + + def D_one_half(self, R): + # writed by gongxx + assert self.spinful + d = torch.det(R).sign() + R = d[..., None, None] * R + k = (1 - d) / 2 # parity index + alpha, beta, gamma = matrix_to_angles(R) + J = torch.tensor([[1, 1], [1j, -1j]], dtype=self.dtype) / 1.4142135623730951 # <1/2 mz|1/2 my> + Uz1 = self._sp_z_rot(alpha) + Uy = J @ self._sp_z_rot(beta) @ J.T.conj() + Uz2 = self._sp_z_rot(gamma) + return Uz1 @ Uy @ Uz2 + + def _sp_z_rot(self, angle): + # writed by gongxx + assert self.spinful + M = torch.zeros([*angle.shape, 2, 2], dtype=self.dtype) + inds = torch.tensor([0, 1]) + freqs = torch.tensor([0.5, -0.5], dtype=self.dtype) + M[..., inds, inds] = torch.exp(- freqs * (1j) * angle[..., None]) + return M + + +def get_rh(input_dir, output_dir, target='hamiltonian'): + torch_device = torch.device('cpu') + assert target in ['hamiltonian', 'phiVdphi'] + file_name = { + 'hamiltonian': 'hamiltonians.h5', + 'phiVdphi': 'phiVdphi.h5', + }[target] + prime_file_name = { + 'hamiltonian': 'rh.h5', + 'phiVdphi': 'rphiVdphi.h5', + }[target] + assert os.path.exists(os.path.join(input_dir, file_name)) + assert os.path.exists(os.path.join(input_dir, 'rc.h5')) + assert os.path.exists(os.path.join(input_dir, 'orbital_types.dat')) + assert os.path.exists(os.path.join(input_dir, 'info.json')) + + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), + return_orbital_types=True) + nsite = len(atom_num_orbital) + with open(os.path.join(input_dir, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + fid_H = h5py.File(os.path.join(input_dir, file_name), 'r') + fid_rc = h5py.File(os.path.join(input_dir, 'rc.h5'), 'r') + fid_rh = h5py.File(os.path.join(output_dir, prime_file_name), 'w') + assert '[0, 0, 0, 1, 1]' in fid_H.keys() + h5_dtype = fid_H['[0, 0, 0, 1, 1]'].dtype + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[h5_dtype.type] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, torch_dtype_complex=torch_dtype_complex, + device=torch_device, spinful=spinful) + + for key_str, hamiltonian in fid_H.items(): + if key_str not in fid_rc: + warnings.warn(f'Hamiltonian matrix block ({key_str}) do not have local coordinate') + continue + rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=torch_device) + key = json.loads(key_str) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + assert atom_i >= 0 + assert atom_i < nsite + assert atom_j >= 0 + assert atom_j < nsite + if target == 'hamiltonian': + rotated_hamiltonian = rotate_kernel.rotate_openmx_H(torch.tensor(hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + elif target == 'phiVdphi': + rotated_hamiltonian = rotate_kernel.rotate_openmx_phiVdphi(torch.tensor(hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + fid_rh[key_str] = rotated_hamiltonian.numpy() + + fid_H.close() + fid_rc.close() + fid_rh.close() + + +def rotate_back(input_dir, output_dir, target='hamiltonian'): + torch_device = torch.device('cpu') + assert target in ['hamiltonian', 'phiVdphi'] + file_name = { + 'hamiltonian': 'hamiltonians_pred.h5', + 'phiVdphi': 'phiVdphi_pred.h5', + }[target] + prime_file_name = { + 'hamiltonian': 'rh_pred.h5', + 'phiVdphi': 'rphiVdphi_pred.h5', + }[target] + assert os.path.exists(os.path.join(input_dir, prime_file_name)) + assert os.path.exists(os.path.join(input_dir, 'rc.h5')) + assert os.path.exists(os.path.join(input_dir, 'orbital_types.dat')) + assert os.path.exists(os.path.join(input_dir, 'info.json')) + + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), + return_orbital_types=True) + nsite = len(atom_num_orbital) + with open(os.path.join(input_dir, 'info.json'), 'r') as info_f: + info_dict = json.load(info_f) + spinful = info_dict["isspinful"] + fid_rc = h5py.File(os.path.join(input_dir, 'rc.h5'), 'r') + fid_rh = h5py.File(os.path.join(input_dir, prime_file_name), 'r') + fid_H = h5py.File(os.path.join(output_dir, file_name), 'w') + assert '[0, 0, 0, 1, 1]' in fid_rh.keys() + h5_dtype = fid_rh['[0, 0, 0, 1, 1]'].dtype + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[h5_dtype.type] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, torch_dtype_complex=torch_dtype_complex, + device=torch_device, spinful=spinful) + + for key_str, rotated_hamiltonian in fid_rh.items(): + assert key_str in fid_rc + rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=torch_device).T + key = json.loads(key_str) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + assert atom_i >= 0 + assert atom_i < nsite + assert atom_j >= 0 + assert atom_j < nsite + if target == 'hamiltonian': + hamiltonian = rotate_kernel.rotate_openmx_H(torch.tensor(rotated_hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + elif target == 'phiVdphi': + hamiltonian = rotate_kernel.rotate_openmx_phiVdphi(torch.tensor(rotated_hamiltonian), rotation_matrix, + orbital_types[atom_i], orbital_types[atom_j]) + fid_H[key_str] = hamiltonian.numpy() + + fid_H.close() + fid_rc.close() + fid_rh.close() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__init__.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__pycache__/__init__.cpython-312.pyc 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a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__pycache__/train.cpython-312.pyc b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__pycache__/train.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..d15e90c8d13f92411a31ccb8345733a7171afa0d Binary files /dev/null and b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/__pycache__/train.cpython-312.pyc differ diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/evaluate.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/evaluate.py new file mode 100644 index 0000000000000000000000000000000000000000..3331afbd42fd0861c76e989d53bfa05e72f8358f --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/evaluate.py @@ -0,0 +1,173 @@ +import csv +import os +import argparse +import time +import warnings +from configparser import ConfigParser + +import numpy as np +import torch +from pymatgen.core.structure import Structure + +from deeph import get_graph, DeepHKernel, collate_fn + + +def main(): + parser = argparse.ArgumentParser(description='Predict Hamiltonian') + parser.add_argument('--trained_model_dir', type=str, + help='path of trained model') + parser.add_argument('--input_dir', type=str, + help='') + parser.add_argument('--output_dir', type=str, + help='') + parser.add_argument('--disable_cuda', action='store_true', help='Disable CUDA') + parser.add_argument('--save_csv', action='store_true', help='Save the result for each edge in csv format') + parser.add_argument( + '--interface', + type=str, + default='h5', + choices=['h5', 'npz']) + parser.add_argument('--huge_structure', type=bool, default=False, help='') + args = parser.parse_args() + + old_version = False + assert os.path.exists(os.path.join(args.trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(args.trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(args.trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(args.trained_model_dir, 'src')) + + os.makedirs(args.output_dir, exist_ok=True) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(args.trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(args.output_dir)) + config.set('basic', 'disable_cuda', str(args.disable_cuda)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(args.trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(args.trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(args.trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + with torch.no_grad(): + input_dir = args.input_dir + structure = Structure(np.loadtxt(os.path.join(args.input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(args.input_dir, 'element.dat')), + np.loadtxt(os.path.join(args.input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype()) + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + if os.path.exists(os.path.join(input_dir, 'graph.pkl')): + data = torch.load(os.path.join(input_dir, 'graph.pkl')) + print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}") + else: + begin = time.time() + data = get_graph(cart_coords, frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=args.input_dir, interface=args.interface, + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=args.huge_structure) + torch.save(data, os.path.join(input_dir, 'graph.pkl')) + print(f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds") + + dataset_mask = kernel.make_mask([data]) + batch, subgraph = collate_fn(dataset_mask) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device), + batch.edge_attr.to(kernel.device), + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang.to(kernel.device), sub_index.to(kernel.device), + huge_structure=args.huge_structure) + + label = batch.label + mask = batch.mask + output = output.cpu().reshape(label.shape) + + assert label.shape == output.shape == mask.shape + mse = torch.pow(label - output, 2) + mae = torch.abs(label - output) + + print() + for index_orb, orbital_single in enumerate(kernel.orbital): + if index_orb != 0: + print('================================================================') + print('orbital:', orbital_single) + if kernel.spinful == False: + print(f'mse: {torch.masked_select(mse[:, index_orb], mask[:, index_orb]).mean().item()}, ' + f'mae: {torch.masked_select(mae[:, index_orb], mask[:, index_orb]).mean().item()}') + else: + for index_soc, str_soc in enumerate([ + 'left_up_real', 'left_up_imag', 'right_down_real', 'right_down_imag', + 'right_up_real', 'right_up_imag', 'left_down_real', 'left_down_imag', + ]): + if index_soc != 0: + print('----------------------------------------------------------------') + print(str_soc, ':') + index_out = index_orb * 8 + index_soc + print(f'mse: {torch.masked_select(mse[:, index_out], mask[:, index_out]).mean().item()}, ' + f'mae: {torch.masked_select(mae[:, index_out], mask[:, index_out]).mean().item()}') + + if args.save_csv: + edge_stru_index = torch.squeeze(batch.batch[batch.edge_index[0]]).numpy() + edge_slices = torch.tensor(batch.__slices__['x'])[edge_stru_index].view(-1, 1) + atom_ids = torch.squeeze(batch.edge_index.T - edge_slices).tolist() + atomic_numbers = torch.squeeze(kernel.index_to_Z[batch.x[batch.edge_index.T]]).tolist() + edge_infos = torch.squeeze(batch.edge_attr[:, :7].detach().cpu()).tolist() + + with open(os.path.join(kernel.config.get('basic', 'save_dir'), 'error_distance.csv'), 'w', newline='') as f: + writer = csv.writer(f) + writer.writerow(['index', 'atom_id', 'atomic_number', 'dist', 'atom1_x', 'atom1_y', 'atom1_z', + 'atom2_x', 'atom2_y', 'atom2_z'] + + ['target'] * kernel.out_fea_len + ['pred'] * kernel.out_fea_len + [ + 'mask'] * kernel.out_fea_len) + for index_edge in range(batch.edge_attr.shape[0]): + writer.writerow([ + index_edge, + atom_ids[index_edge], + atomic_numbers[index_edge], + *(edge_infos[index_edge]), + *(label[index_edge].tolist()), + *(output[index_edge].tolist()), + *(mask[index_edge].tolist()), + ]) + + +if __name__ == '__main__': + main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py new file mode 100644 index 0000000000000000000000000000000000000000..e5a93fa9b8af1155a52fee361c07ea4db9af3f9f --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/inference.py @@ -0,0 +1,157 @@ +import os +import time +import subprocess as sp +import json + +import argparse + +from deeph import get_inference_config, rotate_back, abacus_parse +from deeph.preprocess import openmx_parse_overlap, get_rc +from deeph.inference import predict, predict_with_grad + + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_inference_config(args.config) + + work_dir = os.path.abspath(config.get('basic', 'work_dir')) + OLP_dir = os.path.abspath(config.get('basic', 'OLP_dir')) + interface = config.get('basic', 'interface') + abacus_suffix = str(config.get('basic', 'abacus_suffix', fallback='ABACUS')) + task = json.loads(config.get('basic', 'task')) + assert isinstance(task, list) + eigen_solver = config.get('basic', 'eigen_solver') + disable_cuda = config.getboolean('basic', 'disable_cuda') + device = config.get('basic', 'device') + huge_structure = config.getboolean('basic', 'huge_structure') + restore_blocks_py = config.getboolean('basic', 'restore_blocks_py') + gen_rc_idx = config.getboolean('basic', 'gen_rc_idx') + gen_rc_by_idx = config.get('basic', 'gen_rc_by_idx') + with_grad = config.getboolean('basic', 'with_grad') + julia_interpreter = config.get('interpreter', 'julia_interpreter', fallback='') + python_interpreter = config.get('interpreter', 'python_interpreter', fallback='') + radius = config.getfloat('graph', 'radius') + + if 5 in task: + if eigen_solver in ['sparse_jl', 'dense_jl']: + assert julia_interpreter, "Please specify julia_interpreter to use Julia code to calculate eigenpairs" + elif eigen_solver in ['dense_py']: + assert python_interpreter, "Please specify python_interpreter to use Python code to calculate eigenpairs" + else: + raise ValueError(f"Unknown eigen_solver: {eigen_solver}") + if 3 in task and not restore_blocks_py: + assert julia_interpreter, "Please specify julia_interpreter to use Julia code to rearrange matrix blocks" + + if with_grad: + assert restore_blocks_py is True + assert 4 not in task + assert 5 not in task + + os.makedirs(work_dir, exist_ok=True) + config.write(open(os.path.join(work_dir, 'config.ini'), "w")) + + + if not restore_blocks_py: + cmd3_post = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'restore_blocks.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir}" + + if eigen_solver == 'sparse_jl': + cmd5 = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'sparse_calc.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + elif eigen_solver == 'dense_jl': + cmd5 = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'dense_calc.jl')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + elif eigen_solver == 'dense_py': + cmd5 = f"{python_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'inference', 'dense_calc.py')} " \ + f"--input_dir {work_dir} --output_dir {work_dir} --config {config.get('basic', 'sparse_calc_config')}" + else: + raise ValueError(f"Unknown eigen_solver: {eigen_solver}") + + print(f"\n~~~~~~~ 1.parse_Overlap\n") + print(f"\n~~~~~~~ 2.get_local_coordinate\n") + print(f"\n~~~~~~~ 3.get_pred_Hamiltonian\n") + if not restore_blocks_py: + print(f"\n~~~~~~~ 3_post.restore_blocks, command: \n{cmd3_post}\n") + print(f"\n~~~~~~~ 4.rotate_back\n") + print(f"\n~~~~~~~ 5.sparse_calc, command: \n{cmd5}\n") + + if 1 in task: + begin = time.time() + print(f"\n####### Begin 1.parse_Overlap") + if interface == 'openmx': + assert os.path.exists(os.path.join(OLP_dir, 'openmx.out')), "Necessary files could not be found in OLP_dir" + assert os.path.exists(os.path.join(OLP_dir, 'output')), "Necessary files could not be found in OLP_dir" + openmx_parse_overlap(OLP_dir, work_dir) + elif interface == 'abacus': + print("Output subdirectories:", "OUT." + abacus_suffix) + assert os.path.exists(os.path.join(OLP_dir, 'SR.csr')), "Necessary files could not be found in OLP_dir" + assert os.path.exists(os.path.join(OLP_dir, f'OUT.{abacus_suffix}')), "Necessary files could not be found in OLP_dir" + abacus_parse(OLP_dir, work_dir, data_name=f'OUT.{abacus_suffix}', only_S=True) + assert os.path.exists(os.path.join(work_dir, "overlaps.h5")) + assert os.path.exists(os.path.join(work_dir, "lat.dat")) + assert os.path.exists(os.path.join(work_dir, "rlat.dat")) + assert os.path.exists(os.path.join(work_dir, "site_positions.dat")) + assert os.path.exists(os.path.join(work_dir, "orbital_types.dat")) + assert os.path.exists(os.path.join(work_dir, "element.dat")) + print('\n******* Finish 1.parse_Overlap, cost %d seconds\n' % (time.time() - begin)) + + if not with_grad and 2 in task: + begin = time.time() + print(f"\n####### Begin 2.get_local_coordinate") + get_rc(work_dir, work_dir, radius=radius, gen_rc_idx=gen_rc_idx, gen_rc_by_idx=gen_rc_by_idx, + create_from_DFT=config.getboolean('graph', 'create_from_DFT')) + assert os.path.exists(os.path.join(work_dir, "rc.h5")) + print('\n******* Finish 2.get_local_coordinate, cost %d seconds\n' % (time.time() - begin)) + + if 3 in task: + begin = time.time() + print(f"\n####### Begin 3.get_pred_Hamiltonian") + trained_model_dir = config.get('basic', 'trained_model_dir') + if trained_model_dir[0] == '[' and trained_model_dir[-1] == ']': + trained_model_dir = json.loads(trained_model_dir) + if with_grad: + predict_with_grad(input_dir=work_dir, output_dir=work_dir, disable_cuda=disable_cuda, device=device, + huge_structure=huge_structure, trained_model_dirs=trained_model_dir) + else: + predict(input_dir=work_dir, output_dir=work_dir, disable_cuda=disable_cuda, device=device, + huge_structure=huge_structure, restore_blocks_py=restore_blocks_py, + trained_model_dirs=trained_model_dir) + if restore_blocks_py: + if with_grad: + assert os.path.exists(os.path.join(work_dir, "hamiltonians_grad_pred.h5")) + assert os.path.exists(os.path.join(work_dir, "hamiltonians_pred.h5")) + else: + assert os.path.exists(os.path.join(work_dir, "rh_pred.h5")) + else: + capture_output = sp.run(cmd3_post, shell=True, capture_output=False, encoding="utf-8") + assert capture_output.returncode == 0 + assert os.path.exists(os.path.join(work_dir, "rh_pred.h5")) + print('\n******* Finish 3.get_pred_Hamiltonian, cost %d seconds\n' % (time.time() - begin)) + + if 4 in task: + begin = time.time() + print(f"\n####### Begin 4.rotate_back") + rotate_back(input_dir=work_dir, output_dir=work_dir) + assert os.path.exists(os.path.join(work_dir, "hamiltonians_pred.h5")) + print('\n******* Finish 4.rotate_back, cost %d seconds\n' % (time.time() - begin)) + + if 5 in task: + begin = time.time() + print(f"\n####### Begin 5.sparse_calc") + capture_output = sp.run(cmd5, shell=True, capture_output=False, encoding="utf-8") + assert capture_output.returncode == 0 + if eigen_solver in ['sparse_jl']: + assert os.path.exists(os.path.join(work_dir, "sparse_matrix.jld")) + print('\n******* Finish 5.sparse_calc, cost %d seconds\n' % (time.time() - begin)) + + +if __name__ == '__main__': + main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py new file mode 100644 index 0000000000000000000000000000000000000000..bd518fac80f131fe913964854719fa7ad2629f3a --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/preprocess.py @@ -0,0 +1,199 @@ +import os +import subprocess as sp +import time + +import numpy as np +import argparse +from pathos.multiprocessing import ProcessingPool as Pool + +from deeph import get_preprocess_config, get_rc, get_rh, abacus_parse, siesta_parse + + +def collect_magmom_from_openmx(input_dir, output_dir, num_atom, mag_element): + magmom_data = np.zeros((num_atom, 4)) + + cmd = f'grep --text -A {num_atom + 3} "Total spin moment" {os.path.join(input_dir, "openmx.scfout")}' + magmom_str = os.popen(cmd).read().splitlines() + # print("Total local magnetic moment:", magmom_str[0].split()[4]) + + for index in range(num_atom): + line = magmom_str[3 + index].split() + assert line[0] == str(index + 1) + element_str = line[1] + magmom_r = line[5] + magmom_theta = line[6] + magmom_phi = line[7] + magmom_data[index] = int(element_str in mag_element), magmom_r, magmom_theta, magmom_phi + + np.savetxt(os.path.join(output_dir, "magmom.txt"), magmom_data) + +def collect_magmom_from_abacus(input_dir, output_dir, abacus_suffix, num_atom, mag_element): #to use this feature, be sure to turn out_chg and out_mul in abacus INPUT file, if not, will use mag setting in STRU file, and this may loss accuracy or incorrect + magmom_data = np.zeros((num_atom, 4)) + + # using running_scf.log file with INPUT file out_chg and out_mul == 1 + cmd = f"grep 'Total Magnetism' {os.path.join(input_dir, 'OUT.' + abacus_suffix, 'running_scf.log')}" + datas = os.popen(cmd).read().strip().splitlines() + if datas: + for index, data in enumerate(datas): + element_str = data.split()[4] + x, y, z = map(float, data.split('(')[-1].split(')')[0].split(',')) + vector = np.array([x, y, z]) + r = np.linalg.norm(vector) + theta = np.degrees(np.arctan2(vector[1], vector[0])) + phi = np.degrees(np.arccos(vector[2] / r)) + magmom_data[index] = int(element_str in mag_element), r, theta, phi + else: # using STRU file magmom setting, THIS MAY CAUSE WRONG OUTPUT! + index_atom = 0 + with open(os.path.join(input_dir, "STRU"), 'r') as file: + lines = file.readlines() + for k in range(len(lines)): # k = line index + if lines[k].strip() == 'ATOMIC_POSITIONS': + kk = k + 2 # kk = current line index + while kk < len(lines): + if lines[kk] == "\n": # for if empty line between two elements, as ABACUS accepts + continue + element_str = lines[kk].strip() + element_amount = int(lines[kk + 2].strip()) + for j in range(element_amount): + line = lines[kk + 3 + j].strip().split() + if len(line) < 11: # check if magmom is included + raise ValueError('this line do not contain magmom: {} in this file: {}'.format(line, input_dir)) + if line[7] != "angle1" and line[8] != "angle1": # check if magmom is in angle mode + raise ValueError('mag in STRU should be mag * angle1 * angle2 *') + if line[6] == "mag": # for if 'm' is included + index_str = 7 + else: + index_str = 8 + magmom_data[index_atom] = int(element_str in mag_element), line[index_str], line[index_str + 2], line[index_str + 4] + index_atom += 1 + kk += 3 + element_amount + + np.savetxt(os.path.join(output_dir, "magmom.txt"), magmom_data) + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_preprocess_config(args.config) + + raw_dir = os.path.abspath(config.get('basic', 'raw_dir')) + processed_dir = os.path.abspath(config.get('basic', 'processed_dir')) + abacus_suffix = str(config.get('basic', 'abacus_suffix', fallback='ABACUS')) + target = config.get('basic', 'target') + interface = config.get('basic', 'interface') + local_coordinate = config.getboolean('basic', 'local_coordinate') + multiprocessing = config.getint('basic', 'multiprocessing') + get_S = config.getboolean('basic', 'get_S') + + julia_interpreter = config.get('interpreter', 'julia_interpreter') + + def make_cmd(input_dir, output_dir, target, interface, get_S): + if interface == 'openmx': + if target == 'hamiltonian': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'openmx_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()}" + elif target == 'density_matrix': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'openmx_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()} --if_DM true" + else: + raise ValueError('Unknown target: {}'.format(target)) + elif interface == 'siesta' or interface == 'abacus': + cmd = '' + elif interface == 'aims': + cmd = f"{julia_interpreter} " \ + f"{os.path.join(os.path.dirname(os.path.dirname(__file__)), 'preprocess', 'aims_get_data.jl')} " \ + f"--input_dir {input_dir} --output_dir {output_dir} --save_overlap {str(get_S).lower()}" + else: + raise ValueError('Unknown interface: {}'.format(interface)) + return cmd + + os.chdir(raw_dir) + relpath_list = [] + abspath_list = [] + for root, dirs, files in os.walk('./'): + if (interface == 'openmx' and 'openmx.scfout' in files) or ( + interface == 'abacus' and 'OUT.' + abacus_suffix in dirs) or ( + interface == 'siesta' and any(['.HSX' in ifile for ifile in files])) or ( + interface == 'aims' and 'NoTB.dat' in files): + relpath_list.append(root) + abspath_list.append(os.path.abspath(root)) + + os.makedirs(processed_dir, exist_ok=True) + os.chdir(processed_dir) + print(f"Found {len(abspath_list)} directories to preprocess") + + def worker(index): + time_cost = time.time() - begin_time + current_block = index // nodes + if current_block < 1: + time_estimate = '?' + else: + num_blocks = (len(abspath_list) + nodes - 1) // nodes + time_estimate = time.localtime(time_cost / (current_block) * (num_blocks - current_block)) + time_estimate = time.strftime("%H:%M:%S", time_estimate) + print(f'\rPreprocessing No. {index + 1}/{len(abspath_list)} ' + f'[{time.strftime("%H:%M:%S", time.localtime(time_cost))}<{time_estimate}]...', end='') + abspath = abspath_list[index] + relpath = relpath_list[index] + os.makedirs(relpath, exist_ok=True) + cmd = make_cmd( + abspath, + os.path.abspath(relpath), + target=target, + interface=interface, + get_S=get_S, + ) + capture_output = sp.run(cmd, shell=True, capture_output=True, encoding="utf-8") + if capture_output.returncode != 0: + with open(os.path.join(os.path.abspath(relpath), 'error.log'), 'w') as f: + f.write(f'[stdout of cmd "{cmd}"]:\n\n{capture_output.stdout}\n\n\n' + f'[stderr of cmd "{cmd}"]:\n\n{capture_output.stderr}') + print(f'\nFailed to preprocess: {abspath}, ' + f'log file was saved to {os.path.join(os.path.abspath(relpath), "error.log")}') + return + + if interface == 'abacus': + print("Output subdirectories:", "OUT." + abacus_suffix) + abacus_parse(abspath, os.path.abspath(relpath), 'OUT.' + abacus_suffix) + elif interface == 'siesta': + siesta_parse(abspath, os.path.abspath(relpath)) + if local_coordinate: + get_rc(os.path.abspath(relpath), os.path.abspath(relpath), radius=config.getfloat('graph', 'radius'), + r2_rand=config.getboolean('graph', 'r2_rand'), + create_from_DFT=config.getboolean('graph', 'create_from_DFT'), neighbour_file='hamiltonians.h5') + get_rh(os.path.abspath(relpath), os.path.abspath(relpath), target) + if config.getboolean('magnetic_moment', 'parse_magnetic_moment'): + num_atom = np.loadtxt(os.path.join(os.path.abspath(relpath), 'element.dat')).shape[0] + if interface == 'openmx': + collect_magmom_from_openmx( + abspath, os.path.abspath(relpath), + num_atom, eval(config.get('magnetic_moment', 'magnetic_element'))) + elif interface == 'abacus': + collect_magmom_from_abacus( + abspath, os.path.abspath(relpath), abacus_suffix, + num_atom, eval(config.get('magnetic_moment', 'magnetic_element'))) + else: + raise ValueError('Magnetic moment can only be parsed from OpenMX or ABACUS output for now, but your interface is {}'.format(interface)) + + begin_time = time.time() + if multiprocessing != 0: + if multiprocessing > 0: + pool_dict = {'nodes': multiprocessing} + else: + pool_dict = {} + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing (nodes = {nodes})') + pool.map(worker, range(len(abspath_list))) + else: + nodes = 1 + for index in range(len(abspath_list)): + worker(index) + print(f'\nPreprocess finished in {time.time() - begin_time:.2f} seconds') + +if __name__ == '__main__': + main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py new file mode 100644 index 0000000000000000000000000000000000000000..d4072790c7fb275a418ed8599ba75b20383e6143 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/scripts/train.py @@ -0,0 +1,23 @@ +import argparse + +from deeph import DeepHKernel, get_config + + +def main(): + parser = argparse.ArgumentParser(description='Deep Hamiltonian') + parser.add_argument('--config', default=[], nargs='+', type=str, metavar='N') + args = parser.parse_args() + + print(f'User config name: {args.config}') + config = get_config(args.config) + only_get_graph = config.getboolean('basic', 'only_get_graph') + kernel = DeepHKernel(config) + train_loader, val_loader, test_loader, transform = kernel.get_dataset(only_get_graph) + if only_get_graph: + return + kernel.build_model() + kernel.set_train() + kernel.train(train_loader, val_loader, test_loader) + +if __name__ == '__main__': + main() diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py new file mode 100644 index 0000000000000000000000000000000000000000..72729ac1360957e91cc1f361afb0f02795a8bfd2 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/src/deeph/utils.py @@ -0,0 +1,213 @@ +import os +import shutil +import sys +from configparser import ConfigParser +from inspect import signature + +import numpy as np +import scipy +import torch +from torch import nn, package +import h5py + + +def print_args(args): + for k, v in args._get_kwargs(): + print('{} = {}'.format(k, v)) + print('') + + +class Logger(object): + def __init__(self, filename): + self.terminal = sys.stdout + self.log = open(filename, "a", buffering=1) + + def write(self, message): + self.terminal.write(message) + self.log.write(message) + + def flush(self): + pass + + +class MaskMSELoss(nn.Module): + def __init__(self) -> None: + super(MaskMSELoss, self).__init__() + + def forward(self, input: torch.Tensor, target: torch.Tensor, mask: torch.Tensor) -> torch.Tensor: + assert input.shape == target.shape == mask.shape + mse = torch.pow(input - target, 2) + mse = torch.masked_select(mse, mask).mean() + + return mse + + +class MaskMAELoss(nn.Module): + def __init__(self) -> None: + super(MaskMAELoss, self).__init__() + + def forward(self, input: torch.Tensor, target: torch.Tensor, mask: torch.Tensor) -> torch.Tensor: + assert input.shape == target.shape == mask.shape + mae = torch.abs(input - target) + mae = torch.masked_select(mae, mask).mean() + + return mae + + +class LossRecord: + def __init__(self): + self.reset() + + def reset(self): + self.last_val = 0 + self.avg = 0 + self.sum = 0 + self.count = 0 + + def update(self, val, num=1): + self.last_val = val + self.sum += val * num + self.count += num + self.avg = self.sum / self.count + + +def if_integer(string): + try: + int(string) + return True + except ValueError: + return False + + +class Transform: + def __init__(self, tensor=None, mask=None, normalizer=False, boxcox=False): + self.normalizer = normalizer + self.boxcox = boxcox + if normalizer: + raise NotImplementedError + self.mean = abs(tensor).sum(dim=0) / mask.sum(dim=0) + self.std = None + print(f'[normalizer] mean: {self.mean}, std: {self.std}') + if boxcox: + raise NotImplementedError + _, self.opt_lambda = scipy.stats.boxcox(tensor.double()) + print('[boxcox] optimal lambda value:', self.opt_lambda) + + def tran(self, tensor): + if self.boxcox: + tensor = scipy.special.boxcox(tensor, self.opt_lambda) + if self.normalizer: + tensor = (tensor - self.mean) / self.std + return tensor + + def inv_tran(self, tensor): + if self.normalizer: + tensor = tensor * self.std + self.mean + if self.boxcox: + tensor = scipy.special.inv_boxcox(tensor, self.opt_lambda) + return tensor + + def state_dict(self): + result = {'normalizer': self.normalizer, + 'boxcox': self.boxcox} + if self.normalizer: + result['mean'] = self.mean + result['std'] = self.std + if self.boxcox: + result['opt_lambda'] = self.opt_lambda + return result + + def load_state_dict(self, state_dict): + self.normalizer = state_dict['normalizer'] + self.boxcox = state_dict['boxcox'] + if self.normalizer: + self.mean = state_dict['mean'] + self.std = state_dict['std'] + print(f'Load state dict, mean: {self.mean}, std: {self.std}') + if self.boxcox: + self.opt_lambda = state_dict['opt_lambda'] + print('Load state dict, optimal lambda value:', self.opt_lambda) + + +def save_model(state, model_dict, model_state_dict, path, is_best): + model_dir = os.path.join(path, 'model.pt') + package_dict = {} + if 'verbose' in list(signature(package.PackageExporter.__init__).parameters.keys()): + package_dict['verbose'] = False + with package.PackageExporter(model_dir, **package_dict) as exp: + exp.intern('deeph.**') + exp.extern([ + 'scipy.**', 'numpy.**', 'torch_geometric.**', 'sklearn.**', + 'torch_scatter.**', 'torch_sparse.**', 'torch_sparse.**', 'torch_cluster.**', 'torch_spline_conv.**', + 'pyparsing', 'jinja2', 'sys', 'mkl', 'io', 'setuptools.**', 'rdkit.Chem', 'tqdm', + '__future__', '_operator', '_ctypes', 'six.moves.urllib', 'ase', 'matplotlib.pyplot', 'sympy', 'networkx', + ]) + exp.save_pickle('checkpoint', 'model.pkl', state | model_dict) + torch.save(state | model_state_dict, os.path.join(path, 'state_dict.pkl')) + if is_best: + shutil.copyfile(os.path.join(path, 'model.pt'), os.path.join(path, 'best_model.pt')) + shutil.copyfile(os.path.join(path, 'state_dict.pkl'), os.path.join(path, 'best_state_dict.pkl')) + + +def write_ham_h5(hoppings_dict, path): + fid = h5py.File(path, "w") + for k, v in hoppings_dict.items(): + fid[k] = v + fid.close() + + +def write_ham_npz(hoppings_dict, path): + np.savez(path, **hoppings_dict) + + +def write_ham(hoppings_dict, path): + os.makedirs(path, exist_ok=True) + for key_term, matrix in hoppings_dict.items(): + np.savetxt(os.path.join(path, f'{key_term}_real.dat'), matrix) + + +def get_config(args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'default.ini')) + for config_file in args: + assert os.path.exists(config_file) + config.read(config_file) + if config['basic']['target'] == 'O_ij': + assert config['basic']['O_component'] in ['H_minimum', 'H_minimum_withNA', 'H', 'Rho'] + if config['basic']['target'] == 'E_ij': + assert config['basic']['energy_component'] in ['xc', 'delta_ee', 'both', 'summation', 'E_ij'] + else: + assert config['hyperparameter']['criterion'] in ['MaskMSELoss'] + assert config['basic']['target'] in ['hamiltonian'] + assert config['basic']['interface'] in ['h5', 'h5_rc_only', 'h5_Eij', 'npz', 'npz_rc_only'] + assert config['network']['aggr'] in ['add', 'mean', 'max'] + assert config['network']['distance_expansion'] in ['GaussianBasis', 'BesselBasis', 'ExpBernsteinBasis'] + assert config['network']['normalization'] in ['BatchNorm', 'LayerNorm', 'PairNorm', 'InstanceNorm', 'GraphNorm', + 'DiffGroupNorm', 'None'] + assert config['network']['atom_update_net'] in ['CGConv', 'GAT', 'PAINN'] + assert config['hyperparameter']['optimizer'] in ['sgd', 'sgdm', 'adam', 'adamW', 'adagrad', 'RMSprop', 'lbfgs'] + assert config['hyperparameter']['lr_scheduler'] in ['', 'MultiStepLR', 'ReduceLROnPlateau', 'CyclicLR'] + + return config + + +def get_inference_config(*args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'inference', 'inference_default.ini')) + for config_file in args: + config.read(config_file) + assert config['basic']['interface'] in ['openmx', 'abacus'] + + return config + + +def get_preprocess_config(*args): + config = ConfigParser() + config.read(os.path.join(os.path.dirname(__file__), 'preprocess', 'preprocess_default.ini')) + for config_file in args: + config.read(config_file) + assert config['basic']['target'] in ['hamiltonian', 'density_matrix', 'phiVdphi'] + assert config['basic']['interface'] in ['openmx', 'abacus', 'aims', 'siesta'] + assert if_integer(config['basic']['multiprocessing']), "value of multiprocessing must be an integer" + + return config diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/stderr.txt b/3_epc/displacements/group_2/reconstruction/aohamiltonian/pred_ham_std/stderr.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/rc.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..9a6ad7e8cb5069c036b81717c72ec3e1e56481a8 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f638d76015383677db280912a585ca285a48130f733f5ee948f85e6b3d33982b +size 134472 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..39a42a2dadc860e4f1a4cdc57541079318dc2d36 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf111aeb8036cd2ac676bbf3da68bb6a7d8ae55fc42b0bbebf3e9e088bc6be26 +size 519600 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh_pred.h5 b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh_pred.h5 new file mode 100644 index 0000000000000000000000000000000000000000..dd7ce50beb7b0f7ba9869598d97ae875841b82f8 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rh_pred.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9bde7be5df4539536b369690c28315c2d3ebe859a4ce5ea99d81dff81251a91 +size 511408 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/rlat.dat b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..d85f9e35400c4889647fa474185cec84e7d3318c --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-1.761476117523574025e+00 1.761476117523574025e+00 1.761476117523574025e+00 +1.761476117523574025e+00 -1.761476117523574025e+00 1.761476117523574025e+00 +1.761476117523574025e+00 1.761476117523574025e+00 -1.761476117523574025e+00 diff --git a/3_epc/displacements/group_2/reconstruction/aohamiltonian/site_positions.dat b/3_epc/displacements/group_2/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..edfbaaba853f45b6046e1620934ec37971c2a8d3 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 8.917499994284623366e-01 +-3.741847203601785248e-04 8.917499994284623366e-01 +-3.741847203601785248e-04 8.917499994284623366e-01 diff --git a/3_epc/displacements/group_2/reconstruction/calc.py b/3_epc/displacements/group_2/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..a590b4623802d5b62e8a684238b73e00aef4a0bd --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/calc.py @@ -0,0 +1,10 @@ +from HPRO import PW2AOkernel +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/home/apolyukhin/scripts/ml/diamond-qe/aobasis', + hrdata_interface='qe-bgw', + vscdir='/home/apolyukhin/scripts/ml/diamond-qe/diamond_epc/displacements/group_2/tmp/VSC', + upfdir='/home/apolyukhin/scripts/ml/diamond-qe/pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/3_epc/displacements/group_2/reconstruction/hpro.log b/3_epc/displacements/group_2/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..a2553fac2d9fca7d1f80f6c9609bf32df3a10fa9 --- /dev/null +++ b/3_epc/displacements/group_2/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 1.7835000 1.7835000) +b = ( 1.7835000 0.0000000 1.7835000) +c = ( 1.7835000 1.7835000 0.0000000) +Atomic species and numbers in unit cell: C: 2. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 24 24 24) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 148 blocks + 10%|████ | 15/148 [00:01<00:09, 13.73it/s] + 20%|████████ | 30/148 [00:02<00:09, 13.00it/s] + 30%|████████████▏ | 45/148 [00:03<00:08, 12.79it/s] + 41%|████████████████▏ | 60/148 [00:05<00:08, 10.96it/s] + 51%|████████████████████▎ | 75/148 [00:06<00:06, 12.03it/s] + 61%|████████████████████████▎ | 90/148 [00:07<00:05, 11.36it/s] + 71%|████████████████████████████▍ | 105/148 [00:09<00:03, 11.09it/s] + 81%|████████████████████████████████▍ | 120/148 [00:10<00:02, 11.23it/s] + 91%|████████████████████████████████████▍ | 135/148 [00:12<00:01, 9.50it/s] +100%|████████████████████████████████████████| 148/148 [00:13<00:00, 10.95it/s] +Done, elapsed time: 13.5s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:00:15 + diff --git a/3_epc/displacements/group_2/scf.in b/3_epc/displacements/group_2/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c85d936ebfa4c33a405c5971c87ddcfeffa7e004 --- /dev/null +++ b/3_epc/displacements/group_2/scf.in @@ -0,0 +1,44 @@ +&CONTROL + calculation = 'scf' + verbosity = 'high' + tstress = .false. + tprnfor = .true. + outdir = './tmp/' + prefix = 'scf' + pseudo_dir = '/home/apolyukhin/scripts/ml/diamond-qe/pseudos/' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 60 + nosym = .true. + noinv = .true. + ntyp = 1 + nat = 2 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS automatic +6 6 6 0 0 0 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C -0.0002098036 -0.0000000000 -0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/3_epc/displacements/group_2/scf.out b/3_epc/displacements/group_2/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..329a89a274700e1c004fa710593219316304cf60 --- /dev/null +++ b/3_epc/displacements/group_2/scf.out @@ -0,0 +1,2372 @@ + + Program PWSCF v.7.2 starts on 19Feb2026 at 20:38:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 851 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 15 613 613 117 + Max 48 48 16 615 615 121 + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-13 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/scripts/ml/diamond-qe/pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 -0.0001484 -0.0001484 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( -0.0002098 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 5) = ( -0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 6) = ( -0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.0092593 + k( 11) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 12) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.0092593 + k( 17) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.0092593 + k( 18) = ( 0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 19) = ( -0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 20) = ( -0.2357023 0.4714045 -0.4714045), wk = 0.0092593 + k( 21) = ( -0.1178511 0.5892557 -0.5892557), wk = 0.0092593 + k( 22) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( -0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( -0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( -0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 26) = ( -0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 27) = ( -0.0000000 0.4714045 -0.4714045), wk = 0.0092593 + k( 28) = ( -0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( -0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( -0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( -0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 32) = ( 0.0000000 0.2357023 -0.2357023), wk = 0.0092593 + k( 33) = ( 0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 34) = ( -0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( -0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( -0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( -0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 41) = ( -0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 42) = ( -0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( -0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 47) = ( -0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 48) = ( -0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.0092593 + k( 53) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.0092593 + k( 54) = ( 0.0000000 -0.2357023 0.4714045), wk = 0.0092593 + k( 55) = ( -0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 56) = ( -0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 57) = ( -0.2357023 0.7071068 -0.4714045), wk = 0.0092593 + k( 58) = ( -0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( -0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( -0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( -0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 62) = ( -0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 63) = ( -0.1178511 0.5892557 -0.3535534), wk = 0.0092593 + k( 64) = ( -0.7071068 0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( -0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( -0.4714045 0.2357023 -0.0000000), wk = 0.0092593 + k( 67) = ( -0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 68) = ( -0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 69) = ( 0.0000000 0.4714045 -0.2357023), wk = 0.0092593 + k( 70) = ( -0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( -0.4714045 -0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( -0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( -0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 77) = ( -0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 78) = ( -0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( -0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 83) = ( -0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 84) = ( -0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( -0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 89) = ( -0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 90) = ( -0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 91) = ( -0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 92) = ( -0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 93) = ( -0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 94) = ( -0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( -0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( -0.7071068 0.4714045 -0.0000000), wk = 0.0092593 + k( 97) = ( -0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 98) = ( -0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 99) = ( -0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 100) = ( -0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( -0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( -0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( -0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 104) = ( -0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 105) = ( -0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 106) = ( -0.7071068 -0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( -0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( -0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 110) = ( 0.4714045 -0.2357023 -0.4714045), wk = 0.0092593 + k( 111) = ( 0.5892557 -0.1178511 -0.5892557), wk = 0.0092593 + k( 112) = ( 0.0000000 -0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 115) = ( 0.4714045 -0.4714045 -0.2357023), wk = 0.0092593 + k( 116) = ( 0.5892557 -0.3535534 -0.3535534), wk = 0.0092593 + k( 117) = ( 0.7071068 -0.2357023 -0.4714045), wk = 0.0092593 + k( 118) = ( 0.1178511 -0.8249579 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 -0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 -0.5892557 -0.1178511), wk = 0.0092593 + k( 121) = ( 0.5892557 -0.5892557 -0.1178511), wk = 0.0092593 + k( 122) = ( 0.7071068 -0.4714045 -0.2357023), wk = 0.0092593 + k( 123) = ( 0.8249579 -0.3535534 -0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 -0.9428090 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 -0.8249579 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 -0.7071068 -0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 -0.8249579), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 -0.9428090), wk = 0.0092593 + k( 130) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 131) = ( -0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 132) = ( -0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 134) = ( 0.2357023 0.0000000 -0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 -0.8249579), wk = 0.0092593 + k( 136) = ( -0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 137) = ( -0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 138) = ( -0.0000000 -0.2357023 -0.4714045), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 -0.5892557), wk = 0.0092593 + k( 141) = ( 0.4714045 -0.0000000 -0.7071068), wk = 0.0092593 + k( 142) = ( -0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 143) = ( 0.0000000 -0.4714045 -0.2357023), wk = 0.0092593 + k( 144) = ( 0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 145) = ( 0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 146) = ( 0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 147) = ( 0.4714045 -0.0000000 -0.4714045), wk = 0.0092593 + k( 148) = ( -0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 -0.4714045 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 151) = ( 0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 152) = ( 0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 153) = ( 0.5892557 -0.1178511 -0.3535534), wk = 0.0092593 + k( 154) = ( 0.0000000 -0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 -0.4714045 -0.0000000), wk = 0.0092593 + k( 157) = ( 0.4714045 -0.4714045 -0.0000000), wk = 0.0092593 + k( 158) = ( 0.5892557 -0.3535534 -0.1178511), wk = 0.0092593 + k( 159) = ( 0.7071068 -0.2357023 -0.2357023), wk = 0.0092593 + k( 160) = ( 0.1178511 -0.8249579 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 -0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 -0.5892557 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 164) = ( 0.0000000 0.2357023 -0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 -0.8249579), wk = 0.0092593 + k( 166) = ( -0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 167) = ( -0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 168) = ( -0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 -0.4714045), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 -0.7071068), wk = 0.0092593 + k( 172) = ( -0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 173) = ( -0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 174) = ( -0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 176) = ( 0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 -0.5892557), wk = 0.0092593 + k( 178) = ( -0.2357023 -0.4714045 0.0000000), wk = 0.0092593 + k( 179) = ( -0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 180) = ( 0.0000000 -0.2357023 -0.2357023), wk = 0.0092593 + k( 181) = ( 0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + k( 182) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 183) = ( 0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 -0.2357023 0.0000000), wk = 0.0092593 + k( 187) = ( 0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 188) = ( 0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 189) = ( 0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 190) = ( -0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 191) = ( -0.0000000 -0.4714045 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 193) = ( 0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 194) = ( 0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 195) = ( 0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 196) = ( -0.0000000 -0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 201) = ( -0.0000000 0.4714045 -0.7071068), wk = 0.0092593 + k( 202) = ( -0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 203) = ( -0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 204) = ( -0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 206) = ( -0.0000000 0.2357023 -0.4714045), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 208) = ( -0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 209) = ( -0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 210) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 -0.2357023), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 214) = ( -0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 215) = ( -0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 216) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 24) = ( 0.0000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 25) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 30) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 31) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 36) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 55) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 60) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 61) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 66) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 67) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 72) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 91) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 96) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 97) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 102) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 103) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 108) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 113) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 114) = ( -0.5000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 115) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 119) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 120) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 121) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 125) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 126) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 131) = ( -0.5000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 132) = ( -0.5000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 133) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 134) = ( -0.5000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 135) = ( -0.5000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 136) = ( -0.5000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 137) = ( -0.5000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 138) = ( -0.5000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 139) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 140) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 141) = ( -0.5000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 142) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 143) = ( -0.5000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 144) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 145) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( -0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( -0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 149) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 150) = ( -0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 151) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( -0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 155) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 156) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 157) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 161) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 162) = ( -0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 163) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( -0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( -0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( -0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 167) = ( -0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 168) = ( -0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 169) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 170) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 171) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 172) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 173) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 174) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 175) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 176) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 177) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 178) = ( -0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 179) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 180) = ( -0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 181) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( -0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 185) = ( -0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 186) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 187) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 191) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 192) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 197) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 198) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 199) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( -0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 203) = ( -0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 204) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 205) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 206) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 207) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 208) = ( -0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 209) = ( -0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 210) = ( -0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 211) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 212) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 213) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 214) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 215) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 216) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.00 MB + + Dynamical RAM for wfc (w. buffer): 0.99 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for rhoin: 0.02 MB + + Dynamical RAM for rho*nmix: 0.15 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.01 MB + + Dynamical RAM for hpsi: 0.01 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 1.59 MB + + Estimated max dynamical RAM per process > 1.76 MB + + Estimated total dynamical RAM > 14.11 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 66 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 799 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -24.06023670 Ry + estimated scf accuracy < 0.10755919 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 803 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.34E-03, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.6 secs + + total energy = -24.06652288 Ry + estimated scf accuracy < 0.00374948 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 802 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.69E-05, avg # of iterations = 2.8 + + total cpu time spent up to now is 0.9 secs + + total energy = -24.06800309 Ry + estimated scf accuracy < 0.00008275 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 814 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.03E-06, avg # of iterations = 4.6 + + total cpu time spent up to now is 1.3 secs + + total energy = -24.06809221 Ry + estimated scf accuracy < 0.00001201 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 819 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.50E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 1.5 secs + + total energy = -24.06809566 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 829 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.05E-08, avg # of iterations = 3.1 + + total cpu time spent up to now is 1.8 secs + + total energy = -24.06809595 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 829 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.82E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 2.2 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 2.8E-10 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 827 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.48E-12, avg # of iterations = 4.8 + + total cpu time spent up to now is 2.6 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 9.9E-11 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 827 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.24E-12, avg # of iterations = 1.5 + + total cpu time spent up to now is 2.8 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 2.9E-12 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 829 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 2.7 + + total cpu time spent up to now is 3.1 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 4.4E-13 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 831 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3565 13.3647 13.3728 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.4714-0.0000 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071-0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3563 -0.0312 10.5558 10.5619 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.7071-0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.7071 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.8250 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.9428 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3590 -0.0252 10.5540 10.5601 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.8250 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.4714 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.7071 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.8250 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.7071 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.7071 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3728 + +! total energy = -24.06809597 Ry + estimated scf accuracy < 1.7E-14 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150439 Ry + hartree contribution = 1.93107050 Ry + xc contribution = -8.67784739 Ry + ewald contribution = -25.57282348 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000065 0.00053396 0.00053394 + atom 2 type 1 force = 0.00000065 -0.00053396 -0.00053394 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000036 0.00034717 0.00034713 + atom 2 type 1 force = 0.00000035 -0.00034715 -0.00034713 + The ionic contribution to forces + atom 1 type 1 force = -0.00000238 0.00123788 0.00123788 + atom 2 type 1 force = 0.00000238 -0.00123788 -0.00123788 + The local contribution to forces + atom 1 type 1 force = 0.00000205 -0.00102609 -0.00102608 + atom 2 type 1 force = -0.00000204 0.00102608 0.00102608 + The core correction contribution to forces + atom 1 type 1 force = 0.00000004 -0.00002499 -0.00002499 + atom 2 type 1 force = -0.00000004 0.00002499 0.00002499 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.001068 Total SCF correction = 0.000000 + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.09s CPU 0.15s WALL ( 1 calls) + electrons : 2.00s CPU 3.12s WALL ( 1 calls) + forces : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.09s CPU 0.14s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.08s CPU 0.13s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.78s CPU 2.77s WALL ( 11 calls) + sum_band : 0.20s CPU 0.34s WALL ( 11 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) + v_h : 0.00s CPU 0.00s WALL ( 12 calls) + v_xc : 0.01s CPU 0.01s WALL ( 13 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.07s WALL ( 5184 calls) + init_us_2:cp : 0.03s CPU 0.05s WALL ( 5184 calls) + cegterg : 1.69s CPU 2.63s WALL ( 2376 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 0.20s CPU 0.34s WALL ( 11 calls) + sum_band:buf : 0.00s CPU 0.01s WALL ( 2376 calls) + sum_band:ini : 0.02s CPU 0.04s WALL ( 2376 calls) + + Called by *egterg: + cdiaghg : 0.13s CPU 0.20s WALL ( 9136 calls) + cegterg:over : 0.08s CPU 0.12s WALL ( 6760 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 6760 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 5973 calls) + h_psi : 1.34s CPU 2.09s WALL ( 9352 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6760 calls) + + Called by h_psi: + h_psi:calbec : 0.09s CPU 0.14s WALL ( 9352 calls) + vloc_psi : 1.14s CPU 1.77s WALL ( 9352 calls) + add_vuspsi : 0.04s CPU 0.05s WALL ( 9352 calls) + + General routines + calbec : 0.07s CPU 0.11s WALL ( 10216 calls) + fft : 0.00s CPU 0.01s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 1.13s CPU 1.78s WALL ( 73694 calls) + + Parallel routines + + PWSCF : 2.15s CPU 3.37s WALL + + + This run was terminated on: 20:38:38 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_2/tmp/VSC b/3_epc/displacements/group_2/tmp/VSC new file mode 100644 index 0000000000000000000000000000000000000000..1793ae234107619c473496a249f65a41530c7a2a --- /dev/null +++ b/3_epc/displacements/group_2/tmp/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f31776856176f87a6bf3171eee8d114c81d960d81280fb7ea09d4e51f6bccfeb +size 138152 diff --git a/3_epc/displacements/group_2/tmp/scf.save/C.upf b/3_epc/displacements/group_2/tmp/scf.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/3_epc/displacements/group_2/tmp/scf.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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file mode 100644 index 0000000000000000000000000000000000000000..5edce644d6d5ed978e3cb30513e02f5900ca2072 --- /dev/null +++ b/4_epw/EPW.bib @@ -0,0 +1,24 @@ + % Copyright (C) 2010-2016 Samuel Ponce', Roxana Margine, Carla Verdi, Feliciano Giustino + + % Paper describing the method on which EPW relies + @Article{Giustino2007 + Title = {Electron-phonon interaction using Wannier functions}, + Author = {F. Giustino and M. L. Cohen and S. G. Louie}, + Journal = {Phys. Rev. B}, + Year = {2007}, + Volume = {76}, + Pages = {165108}, + Doi = {10.1103/PhysRevB.76.165108} + } + + % Paper describing the EPW software + @Article{Ponce2016, + Title = {EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions}, + Author = {S. Ponc\'e and E.R. Margine and C. Verdi and F. Giustino}, + Journal = {Computer Physics Communications}, + Year = {2016}, + Volume = {209}, + Pages = {116 - 133}, + Doi = {https://doi.org/10.1016/j.cpc.2016.07.028} + } + diff --git a/4_epw/crystal.fmt b/4_epw/crystal.fmt new file mode 100644 index 0000000000000000000000000000000000000000..0c954b8e158a138f1c6e3c2c453b00f5d6219f26 --- /dev/null +++ b/4_epw/crystal.fmt @@ -0,0 +1,23 @@ + 2 + 6 + 8.00000000000000 + 0.000000000000000E+000 0.707106781186548 0.707106781186548 + 0.707106781186548 0.000000000000000E+000 0.707106781186548 + 0.707106781186548 0.707106781186548 0.000000000000000E+000 + -0.707106781186547 0.707106781186547 0.707106781186547 + 0.707106781186547 -0.707106781186547 0.707106781186547 + 0.707106781186547 0.707106781186547 -0.707106781186547 + 76.5677592717210 + 4.76636150711855 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.353553390593274 0.353553390593274 0.353553390593274 + 10947.3568039781 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 + 0.000000000000000E+000 + 1 1 + F + 0.176776692806000 0.176776691209000 0.176776692017000 + 0.176776690193000 -0.176776691644000 -0.176776691265000 + -0.176776691537000 0.176776691996000 -0.176776690468000 + -0.176776692115000 -0.176776691575000 0.176776692185000 diff --git a/4_epw/decay.H b/4_epw/decay.H new file mode 100644 index 0000000000000000000000000000000000000000..f24fd9782aa3478ee0a8a6153a38f33661625ffd --- /dev/null +++ b/4_epw/decay.H @@ -0,0 +1,377 @@ +# Spatial decay of Hamiltonian in Wannier basis +# R_e [Ang] max_{n,m} |H(n,m)| [Ry] + 8.73732991250760 4.154607404802435E-005 + 8.36535650764509 1.256821425774766E-004 + 8.36535650764509 1.256821081539472E-004 + 8.73732991250760 4.154605399996136E-005 + 8.36535650764509 1.256821073463613E-004 + 8.73732991250760 4.154606778711017E-005 + 10.7010000000000 6.481100417483508E-005 + 9.09410130249273 5.979252566887935E-005 + 9.09410130249273 5.979252033015751E-005 + 7.97605447574175 9.645377326456140E-005 + 7.56674966547724 1.167723276069892E-004 + 7.97605447574175 9.645386091813965E-005 + 7.56674966547724 2.457909934867598E-003 + 6.67324594931132 4.161977153918464E-004 + 6.67324594931132 4.161977182015923E-004 + 7.56674966547724 2.457910021123743E-003 + 7.97605447574175 9.645377324791326E-005 + 6.67324594931132 4.161977190296341E-004 + 6.17822523059819 5.030375841563780E-004 + 6.67324594931132 4.161977430352732E-004 + 7.97605447574175 9.645386091614494E-005 + 9.09410130249273 5.979252566887241E-005 + 7.56674966547724 1.167723161986324E-004 + 6.67324594931132 4.161977123301015E-004 + 6.67324594931132 4.161977280108737E-004 + 7.56674966547724 1.167723077876693E-004 + 9.09410130249273 5.979252032964229E-005 + 10.7010000000000 6.481100417483508E-005 + 9.09410130249273 5.979250636432092E-005 + 7.97605447574175 9.645383723811286E-005 + 7.56674966547724 2.457909961541549E-003 + 7.97605447574175 9.645383724009521E-005 + 9.09410130249273 5.979250636380137E-005 + 10.7010000000000 6.481100417483508E-005 + 9.09410130249273 5.979252290472465E-005 + 9.09410130249273 5.979251457516811E-005 + 8.73732991250760 4.154605399983668E-005 + 7.56674966547724 1.167723230342027E-004 + 7.13400000000000 1.167721236245123E-004 + 7.56674966547724 1.167723312313766E-004 + 8.73732991250760 4.154606778711103E-005 + 8.36535650764509 1.256821425734786E-004 + 6.67324594931132 4.161976168145356E-004 + 5.63992220691030 4.695845309218176E-004 + 5.63992220691030 4.695845177824710E-004 + 6.67324594931132 4.161977256592926E-004 + 8.36535650764509 1.256821081553532E-004 + 8.73732991250760 4.154607404800809E-005 + 6.67324594931132 4.161977132692630E-004 + 5.04449977698483 1.289596138226332E-002 + 4.36866495625380 4.510876415572816E-003 + 5.04449977698483 1.289596149135571E-002 + 6.67324594931132 4.161976984713731E-004 + 8.73732991250760 4.154607404807205E-005 + 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1.167723594906184E-004 + 9.76863181310464 1.167723077847380E-004 + 9.09410130249273 4.161977280138986E-004 + 9.09410130249273 4.161977123038523E-004 + 9.76863181310464 1.167723162072149E-004 + 9.76863181310464 1.167722794281805E-004 + 9.09410130249273 4.161976984451349E-004 + 9.09410130249273 4.161977256623097E-004 + 9.76863181310464 1.167723312283779E-004 + 9.76863181310464 1.167723077847339E-004 + 9.09410130249273 4.161977430383155E-004 + 9.09410130249273 4.161977181753650E-004 + 9.76863181310464 1.167723276155531E-004 + 9.76863181310464 1.167723297134138E-004 + 9.76863181310464 1.167723361870337E-004 + 9.09410130249273 4.161976584196986E-004 + 9.09410130249273 4.161976723428534E-004 + 9.09410130249273 4.161976962534088E-004 + 9.09410130249273 4.161977746673220E-004 + 9.76863181310464 1.167723030137360E-004 + 9.76863181310464 1.167723230427995E-004 + 9.76863181310464 1.167723162072149E-004 + 9.09410130249273 4.161977123038523E-004 + 9.09410130249273 4.161977280138986E-004 + 9.76863181310464 1.167723077847380E-004 + 9.76863181310464 1.167723594906184E-004 + 9.09410130249273 4.161977539526958E-004 + 9.09410130249273 4.161977499436286E-004 + 9.76863181310464 1.167723297133825E-004 + 9.76863181310464 1.167723594906154E-004 + 9.76863181310464 1.167722903648811E-004 + 9.09410130249273 4.161977072228574E-004 + 9.09410130249273 4.161977096528361E-004 + 9.09410130249273 4.161976947843025E-004 + 9.09410130249273 4.161977018001207E-004 + 9.76863181310464 1.167723030137084E-004 + 9.76863181310464 1.167723312283771E-004 + 9.76863181310464 1.167722794281965E-004 + 9.09410130249273 4.161976441768944E-004 + 9.76863181310464 1.167723361870207E-004 + 9.09410130249273 4.161977092823426E-004 + 9.09410130249273 4.161977152841274E-004 + 9.76863181310464 1.167722903648945E-004 + 9.09410130249273 4.161977067491548E-004 + 9.76863181310464 1.167723098179035E-004 + 9.76863181310464 1.167723276155531E-004 + 9.09410130249273 4.161977181753650E-004 + 9.09410130249273 4.161977430383155E-004 + 9.76863181310464 1.167723077847339E-004 + 9.76863181310464 1.167723312283779E-004 + 9.09410130249273 4.161977256623097E-004 + 9.09410130249273 4.161976984451349E-004 + 9.76863181310464 1.167722794281805E-004 + 9.76863181310464 1.167723312283771E-004 + 9.76863181310464 1.167723030137084E-004 + 9.09410130249273 4.161977018001207E-004 + 9.09410130249273 4.161976947843025E-004 + 9.09410130249273 4.161977096528361E-004 + 9.09410130249273 4.161977072228574E-004 + 9.76863181310464 1.167722903648811E-004 + 9.76863181310464 1.167723594906154E-004 diff --git a/4_epw/decay.dynmat b/4_epw/decay.dynmat new file mode 100644 index 0000000000000000000000000000000000000000..516f5b4cf855fa87c0a51392106298e7f21b9a73 --- /dev/null +++ b/4_epw/decay.dynmat @@ -0,0 +1,9 @@ +# Spatial decay of Dynamical matrix in Wannier basis +# R_p [Ang] max_{mu,nu} |D(mu,nu)| [Ry] + 0.000000000000000E+000 0.755086100000000 + 2.52224988849241 0.755086100000000 + 2.52224988849241 0.755086100000000 + 2.52224988849241 0.755086100000000 + 2.52224988849241 0.755086100000000 + 2.52224988849241 0.755086100000000 + 2.52224988849241 0.755086100000000 diff --git a/4_epw/decay.epmate b/4_epw/decay.epmate new file mode 100644 index 0000000000000000000000000000000000000000..7c5a5694f1b47040610b28db3920c33b09e3045a --- /dev/null +++ b/4_epw/decay.epmate @@ -0,0 +1,376 @@ +# R_e [Ang] max_{m,n,nu} |g(m, n, nu, R_e, :)| [Ry] + 8.7373299125 0.0188221643 + 8.3653565076 0.0381979921 + 8.3653565076 0.0297511153 + 8.7373299125 0.0256995153 + 8.3653565076 0.0406907518 + 8.7373299125 0.0237765233 + 10.7010000000 0.0504375521 + 9.0941013025 0.0263417924 + 9.0941013025 0.0348433050 + 7.9760544757 0.0242058723 + 7.5667496655 0.0272696189 + 7.9760544757 0.0200804732 + 7.5667496655 0.0333174840 + 6.6732459493 0.0255944808 + 6.6732459493 0.0225478156 + 7.5667496655 0.0236166968 + 7.9760544757 0.0242058723 + 6.6732459493 0.0292360474 + 6.1782252306 0.0228720815 + 6.6732459493 0.0278856151 + 7.9760544757 0.0200804732 + 9.0941013025 0.0263417924 + 7.5667496655 0.0214816531 + 6.6732459493 0.0226887962 + 6.6732459493 0.0251935540 + 7.5667496655 0.0240791211 + 9.0941013025 0.0348433050 + 10.7010000000 0.0504375521 + 9.0941013025 0.0250158592 + 7.9760544757 0.0272386210 + 7.5667496655 0.0276264269 + 7.9760544757 0.0272386210 + 9.0941013025 0.0250158592 + 10.7010000000 0.0504375521 + 9.0941013025 0.0243839498 + 9.0941013025 0.0242544044 + 8.7373299125 0.0256995153 + 7.5667496655 0.0235107720 + 7.1340000000 0.0461753522 + 7.5667496655 0.0265488385 + 8.7373299125 0.0237765233 + 8.3653565076 0.0381979921 + 6.6732459493 0.0245031150 + 5.6399222069 0.0262172849 + 5.6399222069 0.0250353369 + 6.6732459493 0.0254322797 + 8.3653565076 0.0297511153 + 8.7373299125 0.0188221643 + 6.6732459493 0.0208479659 + 5.0444997770 0.0355951711 + 4.3686649563 0.0287847357 + 5.0444997770 0.0313825076 + 6.6732459493 0.0207292497 + 8.7373299125 0.0188221643 + 7.5667496655 0.0213339913 + 5.6399222069 0.0181299959 + 4.3686649563 0.0159281375 + 4.3686649563 0.0282918941 + 5.6399222069 0.0204152210 + 7.5667496655 0.0286745462 + 9.0941013025 0.0285232257 + 7.1340000000 0.0269496370 + 5.6399222069 0.0268268272 + 5.0444997770 0.0209729992 + 5.6399222069 0.0243108691 + 7.1340000000 0.0268289833 + 9.0941013025 0.0285232257 + 9.0941013025 0.0242544044 + 7.5667496655 0.0315426177 + 6.6732459493 0.0324399000 + 6.6732459493 0.0292944827 + 7.5667496655 0.0239803935 + 9.0941013025 0.0243839498 + 8.7373299125 0.0237765233 + 8.3653565076 0.0406907518 + 8.7373299125 0.0256995153 + 7.9760544757 0.0230930286 + 7.5667496655 0.0343738167 + 7.9760544757 0.0206139190 + 8.3653565076 0.0228786395 + 6.6732459493 0.0209662685 + 5.6399222069 0.0290027562 + 5.6399222069 0.0288896979 + 6.6732459493 0.0312149618 + 8.3653565076 0.0297799961 + 8.3653565076 0.0328514605 + 6.1782252306 0.0259651562 + 4.3686649563 0.0238994609 + 3.5670000000 0.0282479174 + 4.3686649563 0.0210635372 + 6.1782252306 0.0292386839 + 8.3653565076 0.0328514605 + 6.6732459493 0.0252909046 + 4.3686649563 0.0280792268 + 2.5222498885 0.0253936974 + 2.5222498885 0.0406092542 + 4.3686649563 0.0255620328 + 6.6732459493 0.0309517983 + 7.9760544757 0.0277085056 + 5.6399222069 0.0213822271 + 3.5670000000 0.0259603413 + 2.5222498885 0.0312051175 + 3.5670000000 0.0258630792 + 5.6399222069 0.0221526851 + 7.9760544757 0.0277085056 + 7.5667496655 0.0254430852 + 5.6399222069 0.0221429299 + 4.3686649563 0.0302480836 + 4.3686649563 0.0254027040 + 5.6399222069 0.0214416451 + 7.5667496655 0.0227571809 + 7.9760544757 0.0206139190 + 6.6732459493 0.0187717452 + 6.1782252306 0.0202467759 + 6.6732459493 0.0221449415 + 7.9760544757 0.0230930286 + 8.3653565076 0.0297799961 + 8.3653565076 0.0228786395 + 8.7373299125 0.0207304378 + 7.5667496655 0.0305941521 + 6.6732459493 0.0237788060 + 6.6732459493 0.0289290973 + 7.5667496655 0.0289833713 + 8.7373299125 0.0207304378 + 6.6732459493 0.0252444479 + 5.0444997770 0.0255179984 + 4.3686649563 0.0265445669 + 5.0444997770 0.0343224488 + 6.6732459493 0.0283724069 + 8.7373299125 0.0207304378 + 6.6732459493 0.0250382669 + 4.3686649563 0.0293886285 + 2.5222498885 0.0367405750 + 2.5222498885 0.0305481873 + 4.3686649563 0.0253577935 + 6.6732459493 0.0299319566 + 7.5667496655 0.0377853643 + 5.0444997770 0.0312010717 + 2.5222498885 0.0388716172 + 0.0000000000 0.1263426907 + 2.5222498885 0.0388716172 + 5.0444997770 0.0312010717 + 7.5667496655 0.0377853643 + 6.6732459493 0.0299319566 + 4.3686649563 0.0253577935 + 2.5222498885 0.0305481873 + 2.5222498885 0.0367405750 + 4.3686649563 0.0293886285 + 6.6732459493 0.0250382669 + 8.7373299125 0.0207304378 + 6.6732459493 0.0283724069 + 5.0444997770 0.0343224488 + 4.3686649563 0.0265445669 + 5.0444997770 0.0255179984 + 6.6732459493 0.0252444479 + 8.7373299125 0.0207304378 + 7.5667496655 0.0289833713 + 6.6732459493 0.0289290973 + 6.6732459493 0.0237788060 + 7.5667496655 0.0305941521 + 8.7373299125 0.0207304378 + 8.3653565076 0.0228786395 + 8.3653565076 0.0297799961 + 7.9760544757 0.0230930286 + 6.6732459493 0.0221449415 + 6.1782252306 0.0202467759 + 6.6732459493 0.0187717452 + 7.9760544757 0.0206139190 + 7.5667496655 0.0227571809 + 5.6399222069 0.0214416451 + 4.3686649563 0.0254027040 + 4.3686649563 0.0302480836 + 5.6399222069 0.0221429299 + 7.5667496655 0.0254430852 + 7.9760544757 0.0277085056 + 5.6399222069 0.0221526851 + 3.5670000000 0.0258630792 + 2.5222498885 0.0312051175 + 3.5670000000 0.0259603413 + 5.6399222069 0.0213822271 + 7.9760544757 0.0277085056 + 6.6732459493 0.0309517983 + 4.3686649563 0.0255620328 + 2.5222498885 0.0406092542 + 2.5222498885 0.0253936974 + 4.3686649563 0.0280792268 + 6.6732459493 0.0252909046 + 8.3653565076 0.0328514605 + 6.1782252306 0.0292386839 + 4.3686649563 0.0210635372 + 3.5670000000 0.0282479174 + 4.3686649563 0.0238994609 + 6.1782252306 0.0259651562 + 8.3653565076 0.0328514605 + 8.3653565076 0.0297799961 + 6.6732459493 0.0312149618 + 5.6399222069 0.0288896979 + 5.6399222069 0.0290027562 + 6.6732459493 0.0209662685 + 8.3653565076 0.0228786395 + 7.9760544757 0.0206139190 + 7.5667496655 0.0343738167 + 7.9760544757 0.0230930286 + 8.7373299125 0.0256995153 + 8.3653565076 0.0406907518 + 8.7373299125 0.0237765233 + 9.0941013025 0.0243839498 + 7.5667496655 0.0239803935 + 6.6732459493 0.0292944827 + 6.6732459493 0.0324399000 + 7.5667496655 0.0315426177 + 9.0941013025 0.0242544044 + 9.0941013025 0.0285232257 + 7.1340000000 0.0268289833 + 5.6399222069 0.0243108691 + 5.0444997770 0.0209729992 + 5.6399222069 0.0268268272 + 7.1340000000 0.0269496370 + 9.0941013025 0.0285232257 + 7.5667496655 0.0286745462 + 5.6399222069 0.0204152210 + 4.3686649563 0.0282918941 + 4.3686649563 0.0159281375 + 5.6399222069 0.0181299959 + 7.5667496655 0.0213339913 + 8.7373299125 0.0188221643 + 6.6732459493 0.0207292497 + 5.0444997770 0.0313825076 + 4.3686649563 0.0287847357 + 5.0444997770 0.0355951711 + 6.6732459493 0.0208479659 + 8.7373299125 0.0188221643 + 8.3653565076 0.0297511153 + 6.6732459493 0.0254322797 + 5.6399222069 0.0250353369 + 5.6399222069 0.0262172849 + 6.6732459493 0.0245031150 + 8.3653565076 0.0381979921 + 8.7373299125 0.0237765233 + 7.5667496655 0.0265488385 + 7.1340000000 0.0461753522 + 7.5667496655 0.0235107720 + 8.7373299125 0.0256995153 + 9.0941013025 0.0242544044 + 9.0941013025 0.0243839498 + 10.7010000000 0.0504375521 + 9.0941013025 0.0250158592 + 7.9760544757 0.0272386210 + 7.5667496655 0.0276264269 + 7.9760544757 0.0272386210 + 9.0941013025 0.0250158592 + 10.7010000000 0.0504375521 + 9.0941013025 0.0348433050 + 7.5667496655 0.0240791211 + 6.6732459493 0.0251935540 + 6.6732459493 0.0226887962 + 7.5667496655 0.0214816531 + 9.0941013025 0.0263417924 + 7.9760544757 0.0200804732 + 6.6732459493 0.0278856151 + 6.1782252306 0.0228720815 + 6.6732459493 0.0292360474 + 7.9760544757 0.0242058723 + 7.5667496655 0.0236166968 + 6.6732459493 0.0225478156 + 6.6732459493 0.0255944808 + 7.5667496655 0.0333174840 + 7.9760544757 0.0200804732 + 7.5667496655 0.0272696189 + 7.9760544757 0.0242058723 + 9.0941013025 0.0348433050 + 9.0941013025 0.0263417924 + 10.7010000000 0.0504375521 + 8.7373299125 0.0237765233 + 8.3653565076 0.0406907518 + 8.7373299125 0.0256995153 + 8.3653565076 0.0297511153 + 8.3653565076 0.0381979921 + 8.7373299125 0.0188221643 + 9.7686318131 0.0272696189 + 9.0941013025 0.0255944808 + 9.0941013025 0.0292360474 + 9.7686318131 0.0214816531 + 9.7686318131 0.0235107720 + 9.0941013025 0.0245031150 + 9.0941013025 0.0208479659 + 9.7686318131 0.0213339913 + 9.7686318131 0.0235107720 + 9.7686318131 0.0343738167 + 9.0941013025 0.0209662685 + 9.0941013025 0.0237788060 + 9.0941013025 0.0252444479 + 9.0941013025 0.0221449415 + 9.7686318131 0.0227571809 + 9.7686318131 0.0239803935 + 9.7686318131 0.0213339913 + 9.0941013025 0.0252909046 + 9.7686318131 0.0254430852 + 9.0941013025 0.0250382669 + 9.0941013025 0.0299319566 + 9.7686318131 0.0227571809 + 9.0941013025 0.0309517983 + 9.7686318131 0.0286745462 + 9.7686318131 0.0213339913 + 9.0941013025 0.0208479659 + 9.0941013025 0.0245031150 + 9.7686318131 0.0235107720 + 9.7686318131 0.0214816531 + 9.0941013025 0.0292360474 + 9.0941013025 0.0255944808 + 9.7686318131 0.0272696189 + 9.7686318131 0.0239803935 + 9.0941013025 0.0292944827 + 9.0941013025 0.0324399000 + 9.7686318131 0.0315426177 + 9.7686318131 0.0240791211 + 9.0941013025 0.0251935540 + 9.0941013025 0.0226887962 + 9.7686318131 0.0214816531 + 9.7686318131 0.0286745462 + 9.0941013025 0.0207292497 + 9.0941013025 0.0254322797 + 9.7686318131 0.0265488385 + 9.7686318131 0.0240791211 + 9.0941013025 0.0278856151 + 9.0941013025 0.0225478156 + 9.7686318131 0.0272696189 + 9.7686318131 0.0239803935 + 9.7686318131 0.0227571809 + 9.0941013025 0.0221449415 + 9.0941013025 0.0252444479 + 9.0941013025 0.0237788060 + 9.0941013025 0.0209662685 + 9.7686318131 0.0343738167 + 9.7686318131 0.0235107720 + 9.7686318131 0.0214816531 + 9.0941013025 0.0226887962 + 9.0941013025 0.0251935540 + 9.7686318131 0.0240791211 + 9.7686318131 0.0315426177 + 9.0941013025 0.0324399000 + 9.0941013025 0.0292944827 + 9.7686318131 0.0239803935 + 9.7686318131 0.0315426177 + 9.7686318131 0.0254430852 + 9.0941013025 0.0187717452 + 9.0941013025 0.0283724069 + 9.0941013025 0.0289290973 + 9.0941013025 0.0312149618 + 9.7686318131 0.0343738167 + 9.7686318131 0.0265488385 + 9.7686318131 0.0286745462 + 9.0941013025 0.0309517983 + 9.7686318131 0.0227571809 + 9.0941013025 0.0299319566 + 9.0941013025 0.0250382669 + 9.7686318131 0.0254430852 + 9.0941013025 0.0252909046 + 9.7686318131 0.0213339913 + 9.7686318131 0.0272696189 + 9.0941013025 0.0225478156 + 9.0941013025 0.0278856151 + 9.7686318131 0.0240791211 + 9.7686318131 0.0265488385 + 9.0941013025 0.0254322797 + 9.0941013025 0.0207292497 + 9.7686318131 0.0286745462 + 9.7686318131 0.0265488385 + 9.7686318131 0.0343738167 + 9.0941013025 0.0312149618 + 9.0941013025 0.0289290973 + 9.0941013025 0.0283724069 + 9.0941013025 0.0187717452 + 9.7686318131 0.0254430852 + 9.7686318131 0.0315426177 diff --git a/4_epw/decay.epmatp b/4_epw/decay.epmatp new file mode 100644 index 0000000000000000000000000000000000000000..2a6f3fe925ece81ba4394b1d96064948c9b639f8 --- /dev/null +++ b/4_epw/decay.epmatp @@ -0,0 +1,5 @@ +# R_p [Ang] max_{m,n,nu} |g(m, n, nu, :, R_p)| [Ry] + 0.0000000000 0.1263426907 + 2.5222498885 0.1263426907 + 2.5222498885 0.1263426907 + 2.5222498885 0.1263426907 diff --git a/4_epw/decay.v b/4_epw/decay.v new file mode 100644 index 0000000000000000000000000000000000000000..9243a77e04094250d9b2eca98e657d68c1db35d9 --- /dev/null +++ b/4_epw/decay.v @@ -0,0 +1,377 @@ +# Spatial decay of Velocity matrix element in Wannier basis +# R_e [Ang] max_{a,m,n} |v(a,m,n)| [Bohr/2.418E-17s] + 8.73732991250760 9.083429898112295E-004 + 8.36535650764509 1.050543514886164E-003 + 8.36535650764509 1.050543447172700E-003 + 8.73732991250760 9.083412847321734E-004 + 8.36535650764509 1.050544871177512E-003 + 8.73732991250760 9.083406421017446E-004 + 10.7010000000000 2.421816796157625E-005 + 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0000000000000000000000000000000000000000..beb9b3615be5fd9c169325aca3b54c503e8e97ee --- /dev/null +++ b/4_epw/diamond.dyn1 @@ -0,0 +1,84 @@ +Dynamical matrix file +default + 1 2 0 4.7663615 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +Basis vectors + 0.000000000 0.707106781 0.707106781 + 0.707106781 0.000000000 0.707106781 + 0.707106781 0.707106781 0.000000000 + 1 'C ' 10947.3568039781 + 1 1 0.0000000000 0.0000000000 0.0000000000 + 2 1 0.3535533906 0.3535533906 0.3535533906 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000 0.000000000 0.000000000 ) + + 1 1 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + 1 2 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 1 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 2 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + + Dielectric Tensor: + + 6.067507073328 -0.000000000000 -0.000000000000 + -0.000000000000 6.067507073328 -0.000000000000 + -0.000000000000 -0.000000000000 6.067507073328 + + Effective Charges E-U: Z_{alpha}{s,beta} + + atom # 1 + -0.054188418104 -0.000000000000 0.000000000000 + -0.000000000000 -0.054188418104 0.000000000000 + 0.000000000000 0.000000000000 -0.054188418104 + atom # 2 + -0.054188418104 0.000000000000 0.000000000000 + 0.000000000000 -0.054188418104 0.000000000000 + -0.000000000000 0.000000000000 -0.054188418104 + + Effective Charges U-E: Z_{s,alpha}{beta} + + atom # 1 + -0.541883123455E-01 -0.107212619332E-14 -0.183947773623E-15 + -0.133226762955E-14 -0.541883123455E-01 0.444089209850E-15 + 0.000000000000E+00 0.888178419700E-15 -0.541883123455E-01 + atom # 2 + -0.541883123455E-01 0.417150682095E-15 -0.135920615731E-14 + 0.000000000000E+00 -0.541883123455E-01 0.000000000000E+00 + -0.888178419700E-15 0.888178419700E-15 -0.541883123455E-01 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1] + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1] + ( 0.279429 0.000000 -0.379876 0.000000 0.526891 0.000000 ) + ( -0.279429 0.000000 0.379876 0.000000 -0.526891 0.000000 ) + freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.569604 0.000000 -0.418988 0.000000 0.000000 0.000000 ) + ( 0.569604 0.000000 0.418988 0.000000 0.000000 0.000000 ) + freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.312203 0.000000 0.424432 0.000000 0.471578 0.000000 ) + ( 0.312203 0.000000 -0.424432 0.000000 -0.471578 0.000000 ) + ************************************************************************** diff --git a/4_epw/diamond.jl b/4_epw/diamond.jl new file mode 100644 index 0000000000000000000000000000000000000000..285c1a413e16a42576286222f72f4e252c874e43 --- /dev/null +++ b/4_epw/diamond.jl @@ -0,0 +1,172 @@ +#!/usr/bin/env julia +#= +EPW electron-phonon coupling workflow for diamond using ElectronPhonon.jl. +Generates frozen-displacement (FD) EPC braket files compatible with EPW. + +Workflow (set flags at top): + create = true → create symmetry-reduced displacement structures + run = true → run QE SCF for all structures + prepare = true → read QE output, create JLD2 eigenvalue/phonon files + calc_ep = true → compute FD EPC brakets → displacements/epw/ (save_epw=true) + +After calc_ep, run the standalone QE/EPW workflow (see run.sh): + SCF → NSCF → ph.x → epw0 (Wannierize) → epw1 (DFPT ref) → parse_ml_data.py → epw2 + +Usage: + cd example/diamond/4_epw + julia diamond.jl +=# +using ElectronPhonon, PythonCall, ProgressMeter + +# ============================================================ +# Workflow flags — set interactively or via command-line ARGS: +# julia diamond.jl create run prepare calc_ep +# ============================================================ +create = "create" in ARGS || false +from_scratch = "scratch" in ARGS || false +run = "run" in ARGS || false +prepare = "prepare" in ARGS || false +calc_ep = "calc_ep" in ARGS || false + +# ============================================================ +# Paths +# ============================================================ +SCRIPT_DIR = @__DIR__ +path_to_calc = SCRIPT_DIR * "/" + +# Path to QE binary directory (must contain pw.x). +# Update to match your local QE installation. +path_to_qe = "/home/apolyukhin/Development/q-e_tmp/" + +mpi_ranks = 8 + +# ============================================================ +# Diamond FCC primitive cell (a = 3.567 Å) +# EPW uses only 4 valence bands; nosym/noinv for all 216 k-pts in save/ +# ============================================================ +a = 3.567 +sc_size = [1, 1, 1] +k_mesh = [6, 6, 6] + +pseudo_dir = SCRIPT_DIR * "/../pseudos/" + +unitcell = Dict( + :symbols => pylist(["C", "C"]), + :cell => pylist([ + [0.0, a/2, a/2], + [a/2, 0.0, a/2], + [a/2, a/2, 0.0] + ]), + :scaled_positions => pylist([ + (0.0, 0.0, 0.0), + (0.25, 0.25, 0.25) + ]), + :masses => pylist([12.011, 12.011]), +) + +# nosym/noinv: ensures all 216 k-pts are in scf.save/ for fake2nscf eigenvalue patching +scf_parameters = Dict( + :format => "espresso-in", + :kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])), + :calculation => "scf", + :prefix => "scf", + :outdir => "./tmp/", + :pseudo_dir => pseudo_dir, + :ecutwfc => 60, + :conv_thr => 1.0e-13, + :pseudopotentials => Dict("C" => "C.upf"), + :diagonalization => "david", + :mixing_mode => "plain", + :mixing_beta => 0.7, + :crystal_coordinates => true, + :verbosity => "high", + :tstress => false, + :ibrav => 0, + :tprnfor => true, + :nbnd => 4, + :electron_maxstep => 1000, + :nosym => true, + :noinv => true, +) + +# use_symm=true: symmetry-reduced displacements compatible with EPW +abs_disp = 1e-3 # Angstrom +use_symm = true + +# Ensure pw.x is on PATH when Julia runs QE subprocesses +ENV["PATH"] = path_to_qe * "bin:" * get(ENV, "PATH", "") + +model = create_model( + path_to_calc = path_to_calc, + abs_disp = abs_disp, + path_to_qe = path_to_qe, + mpi_ranks = mpi_ranks, + sc_size = sc_size, + k_mesh = k_mesh, + unitcell = unitcell, + scf_parameters = scf_parameters, + use_symm = use_symm, +) + +# When not creating, detect existing displacement dirs to set Ndispalce +if !create + disp_dir = path_to_calc * "displacements/" + if isdir(disp_dir) + n = length(filter(d -> startswith(d, "group_"), readdir(disp_dir))) + model.Ndispalce = n + println("Detected $n displacement groups from displacements/") + end +end + +# ============================================================ +# Step 1: Create displacement structures +# ============================================================ +if create + println("Creating symmetry-reduced displacement structures...") + create_disp_calc!(model; from_scratch = from_scratch) + println("Done. Created displacements/scf_0/ and symmetry-reduced group dirs.") +end + +# ============================================================ +# Step 2: Run QE SCF for all structures +# ============================================================ +if run + println("Running QE SCF for all displacement structures...") + run_calculations(model) + println("Done. QE calculations complete.") +end + +# ============================================================ +# Step 3: Prepare model +# ============================================================ +if prepare + println("Preparing model (reading QE output, creating JLD2 files)...") + prepare_model(model) + electrons = create_electrons(model) + phonons = create_phonons(model) + println("Done. JLD2 eigenvalue and phonon files created.") +end + +# ============================================================ +# Step 4: Compute FD EPC brakets (save_epw=true → displacements/epw/) +# ============================================================ +if calc_ep + electrons = load_electrons(model) + phonons = load_phonons(model) + + ik_list = collect(1:prod(k_mesh .* sc_size)) # 1..216 + iq_list = [1] # q=Gamma only + + mkpath(path_to_calc * "displacements/epw") + progress = Progress(length(ik_list) * length(iq_list), dt=5.0) + println("Computing FD EPC brakets for $(length(ik_list)) k-points (q=Gamma)...") + + for ik in ik_list + for iq in iq_list + electron_phonon(model, ik, iq, electrons, phonons; save_epw = true) + next!(progress) + end + end + println("Done. FD braket files written to displacements/epw/") + println("Next: run the standalone QE/EPW workflow (see run.sh), then parse_ml_data.py") +end diff --git a/4_epw/diamond.kgmap b/4_epw/diamond.kgmap new file mode 100644 index 0000000000000000000000000000000000000000..b4e87f5b41718b543988d9eb63b9fdab56e92b08 --- /dev/null +++ b/4_epw/diamond.kgmap @@ -0,0 +1,13265 @@ + 4347 + 1 63 + 2 63 + 3 63 + 4 63 + 5 63 + 6 63 + 7 63 + 8 63 + 9 63 + 10 63 + 11 63 + 12 63 + 13 63 + 14 63 + 15 63 + 16 63 + 17 63 + 18 63 + 19 63 + 20 63 + 21 63 + 22 63 + 23 63 + 24 63 + 25 63 + 26 63 + 27 63 + 28 63 + 29 63 + 30 63 + 31 63 + 32 63 + 33 63 + 34 63 + 35 63 + 36 63 + 37 63 + 38 63 + 39 63 + 40 63 + 41 63 + 42 63 + 43 63 + 44 63 + 45 63 + 46 63 + 47 63 + 48 63 + 49 63 + 50 63 + 51 63 + 52 63 + 53 63 + 54 63 + 55 63 + 56 63 + 57 63 + 58 63 + 59 63 + 60 63 + 61 63 + 62 63 + 63 63 + 64 63 + 65 63 + 66 63 + 67 63 + 68 63 + 69 63 + 70 63 + 71 63 + 72 63 + 73 63 + 74 63 + 75 63 + 76 63 + 77 63 + 78 63 + 79 63 + 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-0.176776690468E+00 + -0.176776692115E+00 -0.176776691575E+00 0.176776692185E+00 diff --git a/4_epw/diamond.win b/4_epw/diamond.win new file mode 100644 index 0000000000000000000000000000000000000000..5130538f05786b49bb61fa917de5c6dc738a009a --- /dev/null +++ b/4_epw/diamond.win @@ -0,0 +1,21 @@ +begin projections + f=0,0,0:sp3 +end projections +num_wann = 4 +iprint = 2 +num_iter = 50000 +write_bvec = .true. + bands_plot = .true. + begin kpoint_path + G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 + X 0.50000 0.00000 0.50000 U 0.62500 0.25000 0.62500 + U 0.62500 0.25000 0.62500 K 0.37500 0.37500 0.75000 + K 0.37500 0.37500 0.75000 G 0.00000 0.00000 0.00000 + G 0.00000 0.00000 0.00000 L 0.50000 0.50000 0.50000 + end kpoint_path + bands_plot_format = gnuplot + dis_num_iter = 5000 + num_print_cycles = 10 + conv_tol = 1E-12 + conv_window = 4 + write_hr = .true. diff --git a/4_epw/diamond.wout b/4_epw/diamond.wout new file mode 100644 index 0000000000000000000000000000000000000000..bfe76b94e224f048baf10961dadfb43bc0f11130 --- /dev/null +++ b/4_epw/diamond.wout @@ -0,0 +1,971 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (EPFL) | + | Valerio Vitale (Cambridge) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 5Mar2026 at 21:20:42 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Wannier90 is running in LIBRARY MODE + + Setting up k-point neighbours... + + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 0.000000 1.783500 1.783500 + a_2 1.783500 0.000000 1.783500 + a_3 1.783500 1.783500 0.000000 + + Unit Cell Volume: 11.34617 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.761476 1.761476 1.761476 + b_2 1.761476 -1.761476 1.761476 + b_3 1.761476 1.761476 -1.761476 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | C 2 0.25000 0.25000 0.25000 | 0.89175 0.89175 0.89175 | + *----------------------------------------------------------------------------* + ----------- + PROJECTIONS + ----------- + + +----------------------------------------------------------------------------+ + | Frac. Coord. l mr r z-axis x-axis Z/a | + +----------------------------------------------------------------------------+ + | 0.00 0.00 0.00 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + +----------------------------------------------------------------------------+ + + ------------ + K-POINT GRID + ------------ + + Grid size = 6 x 6 x 6 Total points = 216 + + *----------------------------------------------------------------------------* + | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | + +----------------------------------------------------------------------------+ + | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | 2 0.00000 0.00000 0.16667 | 0.29358 0.29358 -0.29358 | + | 3 0.00000 0.00000 0.33333 | 0.58716 0.58716 -0.58716 | + | 4 0.00000 0.00000 0.50000 | 0.88074 0.88074 -0.88074 | + | 5 0.00000 0.00000 0.66667 | 1.17432 1.17432 -1.17432 | + | 6 0.00000 0.00000 0.83333 | 1.46790 1.46790 -1.46790 | + | 7 0.00000 0.16667 0.00000 | 0.29358 -0.29358 0.29358 | + | 8 0.00000 0.16667 0.16667 | 0.58716 0.00000 0.00000 | + | 9 0.00000 0.16667 0.33333 | 0.88074 0.29358 -0.29358 | + | 10 0.00000 0.16667 0.50000 | 1.17432 0.58716 -0.58716 | + | 11 0.00000 0.16667 0.66667 | 1.46790 0.88074 -0.88074 | + | 12 0.00000 0.16667 0.83333 | 1.76148 1.17432 -1.17432 | + | 13 0.00000 0.33333 0.00000 | 0.58716 -0.58716 0.58716 | + | 14 0.00000 0.33333 0.16667 | 0.88074 -0.29358 0.29358 | + | 15 0.00000 0.33333 0.33333 | 1.17432 0.00000 0.00000 | + | 16 0.00000 0.33333 0.50000 | 1.46790 0.29358 -0.29358 | + | 17 0.00000 0.33333 0.66667 | 1.76148 0.58716 -0.58716 | + | 18 0.00000 0.33333 0.83333 | 2.05506 0.88074 -0.88074 | + | 19 0.00000 0.50000 0.00000 | 0.88074 -0.88074 0.88074 | + | 20 0.00000 0.50000 0.16667 | 1.17432 -0.58716 0.58716 | + | 21 0.00000 0.50000 0.33333 | 1.46790 -0.29358 0.29358 | + | 22 0.00000 0.50000 0.50000 | 1.76148 0.00000 0.00000 | + | 23 0.00000 0.50000 0.66667 | 2.05506 0.29358 -0.29358 | + | 24 0.00000 0.50000 0.83333 | 2.34863 0.58716 -0.58716 | + | 25 0.00000 0.66667 0.00000 | 1.17432 -1.17432 1.17432 | + | 26 0.00000 0.66667 0.16667 | 1.46790 -0.88074 0.88074 | + | 27 0.00000 0.66667 0.33333 | 1.76148 -0.58716 0.58716 | + | 28 0.00000 0.66667 0.50000 | 2.05506 -0.29358 0.29358 | + | 29 0.00000 0.66667 0.66667 | 2.34863 0.00000 0.00000 | + | 30 0.00000 0.66667 0.83333 | 2.64221 0.29358 -0.29358 | + | 31 0.00000 0.83333 0.00000 | 1.46790 -1.46790 1.46790 | + | 32 0.00000 0.83333 0.16667 | 1.76148 -1.17432 1.17432 | + | 33 0.00000 0.83333 0.33333 | 2.05506 -0.88074 0.88074 | + | 34 0.00000 0.83333 0.50000 | 2.34863 -0.58716 0.58716 | + | 35 0.00000 0.83333 0.66667 | 2.64221 -0.29358 0.29358 | + | 36 0.00000 0.83333 0.83333 | 2.93579 0.00000 0.00000 | + | 37 0.16667 0.00000 0.00000 | -0.29358 0.29358 0.29358 | + | 38 0.16667 0.00000 0.16667 | 0.00000 0.58716 0.00000 | + | 39 0.16667 0.00000 0.33333 | 0.29358 0.88074 -0.29358 | + | 40 0.16667 0.00000 0.50000 | 0.58716 1.17432 -0.58716 | + | 41 0.16667 0.00000 0.66667 | 0.88074 1.46790 -0.88074 | + | 42 0.16667 0.00000 0.83333 | 1.17432 1.76148 -1.17432 | + | 43 0.16667 0.16667 0.00000 | 0.00000 0.00000 0.58716 | + | 44 0.16667 0.16667 0.16667 | 0.29358 0.29358 0.29358 | + | 45 0.16667 0.16667 0.33333 | 0.58716 0.58716 0.00000 | + | 46 0.16667 0.16667 0.50000 | 0.88074 0.88074 -0.29358 | + | 47 0.16667 0.16667 0.66667 | 1.17432 1.17432 -0.58716 | + | 48 0.16667 0.16667 0.83333 | 1.46790 1.46790 -0.88074 | + | 49 0.16667 0.33333 0.00000 | 0.29358 -0.29358 0.88074 | + | 50 0.16667 0.33333 0.16667 | 0.58716 0.00000 0.58716 | + | 51 0.16667 0.33333 0.33333 | 0.88074 0.29358 0.29358 | + | 52 0.16667 0.33333 0.50000 | 1.17432 0.58716 0.00000 | + | 53 0.16667 0.33333 0.66667 | 1.46790 0.88074 -0.29358 | + | 54 0.16667 0.33333 0.83333 | 1.76148 1.17432 -0.58716 | + | 55 0.16667 0.50000 0.00000 | 0.58716 -0.58716 1.17432 | + | 56 0.16667 0.50000 0.16667 | 0.88074 -0.29358 0.88074 | + | 57 0.16667 0.50000 0.33333 | 1.17432 0.00000 0.58716 | + | 58 0.16667 0.50000 0.50000 | 1.46790 0.29358 0.29358 | + | 59 0.16667 0.50000 0.66667 | 1.76148 0.58716 0.00000 | + | 60 0.16667 0.50000 0.83333 | 2.05506 0.88074 -0.29358 | + | 61 0.16667 0.66667 0.00000 | 0.88074 -0.88074 1.46790 | + | 62 0.16667 0.66667 0.16667 | 1.17432 -0.58716 1.17432 | + | 63 0.16667 0.66667 0.33333 | 1.46790 -0.29358 0.88074 | + | 64 0.16667 0.66667 0.50000 | 1.76148 0.00000 0.58716 | + | 65 0.16667 0.66667 0.66667 | 2.05506 0.29358 0.29358 | + | 66 0.16667 0.66667 0.83333 | 2.34863 0.58716 0.00000 | + | 67 0.16667 0.83333 0.00000 | 1.17432 -1.17432 1.76148 | + | 68 0.16667 0.83333 0.16667 | 1.46790 -0.88074 1.46790 | + | 69 0.16667 0.83333 0.33333 | 1.76148 -0.58716 1.17432 | + | 70 0.16667 0.83333 0.50000 | 2.05506 -0.29358 0.88074 | + | 71 0.16667 0.83333 0.66667 | 2.34863 0.00000 0.58716 | + | 72 0.16667 0.83333 0.83333 | 2.64221 0.29358 0.29358 | + | 73 0.33333 0.00000 0.00000 | -0.58716 0.58716 0.58716 | + | 74 0.33333 0.00000 0.16667 | -0.29358 0.88074 0.29358 | + | 75 0.33333 0.00000 0.33333 | 0.00000 1.17432 0.00000 | + | 76 0.33333 0.00000 0.50000 | 0.29358 1.46790 -0.29358 | + | 77 0.33333 0.00000 0.66667 | 0.58716 1.76148 -0.58716 | + | 78 0.33333 0.00000 0.83333 | 0.88074 2.05506 -0.88074 | + | 79 0.33333 0.16667 0.00000 | -0.29358 0.29358 0.88074 | + | 80 0.33333 0.16667 0.16667 | 0.00000 0.58716 0.58716 | + | 81 0.33333 0.16667 0.33333 | 0.29358 0.88074 0.29358 | + | 82 0.33333 0.16667 0.50000 | 0.58716 1.17432 0.00000 | + | 83 0.33333 0.16667 0.66667 | 0.88074 1.46790 -0.29358 | + | 84 0.33333 0.16667 0.83333 | 1.17432 1.76148 -0.58716 | + | 85 0.33333 0.33333 0.00000 | 0.00000 0.00000 1.17432 | + | 86 0.33333 0.33333 0.16667 | 0.29358 0.29358 0.88074 | + | 87 0.33333 0.33333 0.33333 | 0.58716 0.58716 0.58716 | + | 88 0.33333 0.33333 0.50000 | 0.88074 0.88074 0.29358 | + | 89 0.33333 0.33333 0.66667 | 1.17432 1.17432 -0.00000 | + | 90 0.33333 0.33333 0.83333 | 1.46790 1.46790 -0.29358 | + | 91 0.33333 0.50000 0.00000 | 0.29358 -0.29358 1.46790 | + | 92 0.33333 0.50000 0.16667 | 0.58716 0.00000 1.17432 | + | 93 0.33333 0.50000 0.33333 | 0.88074 0.29358 0.88074 | + | 94 0.33333 0.50000 0.50000 | 1.17432 0.58716 0.58716 | + | 95 0.33333 0.50000 0.66667 | 1.46790 0.88074 0.29358 | + | 96 0.33333 0.50000 0.83333 | 1.76148 1.17432 0.00000 | + | 97 0.33333 0.66667 0.00000 | 0.58716 -0.58716 1.76148 | + | 98 0.33333 0.66667 0.16667 | 0.88074 -0.29358 1.46790 | + | 99 0.33333 0.66667 0.33333 | 1.17432 -0.00000 1.17432 | + | 100 0.33333 0.66667 0.50000 | 1.46790 0.29358 0.88074 | + | 101 0.33333 0.66667 0.66667 | 1.76148 0.58716 0.58716 | + | 102 0.33333 0.66667 0.83333 | 2.05506 0.88074 0.29358 | + | 103 0.33333 0.83333 0.00000 | 0.88074 -0.88074 2.05506 | + | 104 0.33333 0.83333 0.16667 | 1.17432 -0.58716 1.76148 | + | 105 0.33333 0.83333 0.33333 | 1.46790 -0.29358 1.46790 | + | 106 0.33333 0.83333 0.50000 | 1.76148 0.00000 1.17432 | + | 107 0.33333 0.83333 0.66667 | 2.05506 0.29358 0.88074 | + | 108 0.33333 0.83333 0.83333 | 2.34863 0.58716 0.58716 | + | 109 0.50000 0.00000 0.00000 | -0.88074 0.88074 0.88074 | + | 110 0.50000 0.00000 0.16667 | -0.58716 1.17432 0.58716 | + | 111 0.50000 0.00000 0.33333 | -0.29358 1.46790 0.29358 | + | 112 0.50000 0.00000 0.50000 | 0.00000 1.76148 0.00000 | + | 113 0.50000 0.00000 0.66667 | 0.29358 2.05506 -0.29358 | + | 114 0.50000 0.00000 0.83333 | 0.58716 2.34863 -0.58716 | + | 115 0.50000 0.16667 0.00000 | -0.58716 0.58716 1.17432 | + | 116 0.50000 0.16667 0.16667 | -0.29358 0.88074 0.88074 | + | 117 0.50000 0.16667 0.33333 | 0.00000 1.17432 0.58716 | + | 118 0.50000 0.16667 0.50000 | 0.29358 1.46790 0.29358 | + | 119 0.50000 0.16667 0.66667 | 0.58716 1.76148 0.00000 | + | 120 0.50000 0.16667 0.83333 | 0.88074 2.05506 -0.29358 | + | 121 0.50000 0.33333 0.00000 | -0.29358 0.29358 1.46790 | + | 122 0.50000 0.33333 0.16667 | 0.00000 0.58716 1.17432 | + | 123 0.50000 0.33333 0.33333 | 0.29358 0.88074 0.88074 | + | 124 0.50000 0.33333 0.50000 | 0.58716 1.17432 0.58716 | + | 125 0.50000 0.33333 0.66667 | 0.88074 1.46790 0.29358 | + | 126 0.50000 0.33333 0.83333 | 1.17432 1.76148 0.00000 | + | 127 0.50000 0.50000 0.00000 | 0.00000 0.00000 1.76148 | + | 128 0.50000 0.50000 0.16667 | 0.29358 0.29358 1.46790 | + | 129 0.50000 0.50000 0.33333 | 0.58716 0.58716 1.17432 | + | 130 0.50000 0.50000 0.50000 | 0.88074 0.88074 0.88074 | + | 131 0.50000 0.50000 0.66667 | 1.17432 1.17432 0.58716 | + | 132 0.50000 0.50000 0.83333 | 1.46790 1.46790 0.29358 | + | 133 0.50000 0.66667 0.00000 | 0.29358 -0.29358 2.05506 | + | 134 0.50000 0.66667 0.16667 | 0.58716 0.00000 1.76148 | + | 135 0.50000 0.66667 0.33333 | 0.88074 0.29358 1.46790 | + | 136 0.50000 0.66667 0.50000 | 1.17432 0.58716 1.17432 | + | 137 0.50000 0.66667 0.66667 | 1.46790 0.88074 0.88074 | + | 138 0.50000 0.66667 0.83333 | 1.76148 1.17432 0.58716 | + | 139 0.50000 0.83333 0.00000 | 0.58716 -0.58716 2.34863 | + | 140 0.50000 0.83333 0.16667 | 0.88074 -0.29358 2.05506 | + | 141 0.50000 0.83333 0.33333 | 1.17432 0.00000 1.76148 | + | 142 0.50000 0.83333 0.50000 | 1.46790 0.29358 1.46790 | + | 143 0.50000 0.83333 0.66667 | 1.76148 0.58716 1.17432 | + | 144 0.50000 0.83333 0.83333 | 2.05506 0.88074 0.88074 | + | 145 0.66667 0.00000 0.00000 | -1.17432 1.17432 1.17432 | + | 146 0.66667 0.00000 0.16667 | -0.88074 1.46790 0.88074 | + | 147 0.66667 0.00000 0.33333 | -0.58716 1.76148 0.58716 | + | 148 0.66667 0.00000 0.50000 | -0.29358 2.05506 0.29358 | + | 149 0.66667 0.00000 0.66667 | 0.00000 2.34863 0.00000 | + | 150 0.66667 0.00000 0.83333 | 0.29358 2.64221 -0.29358 | + | 151 0.66667 0.16667 0.00000 | -0.88074 0.88074 1.46790 | + | 152 0.66667 0.16667 0.16667 | -0.58716 1.17432 1.17432 | + | 153 0.66667 0.16667 0.33333 | -0.29358 1.46790 0.88074 | + | 154 0.66667 0.16667 0.50000 | 0.00000 1.76148 0.58716 | + | 155 0.66667 0.16667 0.66667 | 0.29358 2.05506 0.29358 | + | 156 0.66667 0.16667 0.83333 | 0.58716 2.34863 0.00000 | + | 157 0.66667 0.33333 0.00000 | -0.58716 0.58716 1.76148 | + | 158 0.66667 0.33333 0.16667 | -0.29358 0.88074 1.46790 | + | 159 0.66667 0.33333 0.33333 | -0.00000 1.17432 1.17432 | + | 160 0.66667 0.33333 0.50000 | 0.29358 1.46790 0.88074 | + | 161 0.66667 0.33333 0.66667 | 0.58716 1.76148 0.58716 | + | 162 0.66667 0.33333 0.83333 | 0.88074 2.05506 0.29358 | + | 163 0.66667 0.50000 0.00000 | -0.29358 0.29358 2.05506 | + | 164 0.66667 0.50000 0.16667 | 0.00000 0.58716 1.76148 | + | 165 0.66667 0.50000 0.33333 | 0.29358 0.88074 1.46790 | + | 166 0.66667 0.50000 0.50000 | 0.58716 1.17432 1.17432 | + | 167 0.66667 0.50000 0.66667 | 0.88074 1.46790 0.88074 | + | 168 0.66667 0.50000 0.83333 | 1.17432 1.76148 0.58716 | + | 169 0.66667 0.66667 0.00000 | 0.00000 0.00000 2.34863 | + | 170 0.66667 0.66667 0.16667 | 0.29358 0.29358 2.05506 | + | 171 0.66667 0.66667 0.33333 | 0.58716 0.58716 1.76148 | + | 172 0.66667 0.66667 0.50000 | 0.88074 0.88074 1.46790 | + | 173 0.66667 0.66667 0.66667 | 1.17432 1.17432 1.17432 | + | 174 0.66667 0.66667 0.83333 | 1.46790 1.46790 0.88074 | + | 175 0.66667 0.83333 0.00000 | 0.29358 -0.29358 2.64221 | + | 176 0.66667 0.83333 0.16667 | 0.58716 0.00000 2.34863 | + | 177 0.66667 0.83333 0.33333 | 0.88074 0.29358 2.05506 | + | 178 0.66667 0.83333 0.50000 | 1.17432 0.58716 1.76148 | + | 179 0.66667 0.83333 0.66667 | 1.46790 0.88074 1.46790 | + | 180 0.66667 0.83333 0.83333 | 1.76148 1.17432 1.17432 | + | 181 0.83333 0.00000 0.00000 | -1.46790 1.46790 1.46790 | + | 182 0.83333 0.00000 0.16667 | -1.17432 1.76148 1.17432 | + | 183 0.83333 0.00000 0.33333 | -0.88074 2.05506 0.88074 | + | 184 0.83333 0.00000 0.50000 | -0.58716 2.34863 0.58716 | + | 185 0.83333 0.00000 0.66667 | -0.29358 2.64221 0.29358 | + | 186 0.83333 0.00000 0.83333 | 0.00000 2.93579 0.00000 | + | 187 0.83333 0.16667 0.00000 | -1.17432 1.17432 1.76148 | + | 188 0.83333 0.16667 0.16667 | -0.88074 1.46790 1.46790 | + | 189 0.83333 0.16667 0.33333 | -0.58716 1.76148 1.17432 | + | 190 0.83333 0.16667 0.50000 | -0.29358 2.05506 0.88074 | + | 191 0.83333 0.16667 0.66667 | 0.00000 2.34863 0.58716 | + | 192 0.83333 0.16667 0.83333 | 0.29358 2.64221 0.29358 | + | 193 0.83333 0.33333 0.00000 | -0.88074 0.88074 2.05506 | + | 194 0.83333 0.33333 0.16667 | -0.58716 1.17432 1.76148 | + | 195 0.83333 0.33333 0.33333 | -0.29358 1.46790 1.46790 | + | 196 0.83333 0.33333 0.50000 | 0.00000 1.76148 1.17432 | + | 197 0.83333 0.33333 0.66667 | 0.29358 2.05506 0.88074 | + | 198 0.83333 0.33333 0.83333 | 0.58716 2.34863 0.58716 | + | 199 0.83333 0.50000 0.00000 | -0.58716 0.58716 2.34863 | + | 200 0.83333 0.50000 0.16667 | -0.29358 0.88074 2.05506 | + | 201 0.83333 0.50000 0.33333 | 0.00000 1.17432 1.76148 | + | 202 0.83333 0.50000 0.50000 | 0.29358 1.46790 1.46790 | + | 203 0.83333 0.50000 0.66667 | 0.58716 1.76148 1.17432 | + | 204 0.83333 0.50000 0.83333 | 0.88074 2.05506 0.88074 | + | 205 0.83333 0.66667 0.00000 | -0.29358 0.29358 2.64221 | + | 206 0.83333 0.66667 0.16667 | 0.00000 0.58716 2.34863 | + | 207 0.83333 0.66667 0.33333 | 0.29358 0.88074 2.05506 | + | 208 0.83333 0.66667 0.50000 | 0.58716 1.17432 1.76148 | + | 209 0.83333 0.66667 0.66667 | 0.88074 1.46790 1.46790 | + | 210 0.83333 0.66667 0.83333 | 1.17432 1.76148 1.17432 | + | 211 0.83333 0.83333 0.00000 | 0.00000 0.00000 2.93579 | + | 212 0.83333 0.83333 0.16667 | 0.29358 0.29358 2.64221 | + | 213 0.83333 0.83333 0.33333 | 0.58716 0.58716 2.34863 | + | 214 0.83333 0.83333 0.50000 | 0.88074 0.88074 2.05506 | + | 215 0.83333 0.83333 0.66667 | 1.17432 1.17432 1.76148 | + | 216 0.83333 0.83333 0.83333 | 1.46790 1.46790 1.46790 | + *----------------------------------------------------------------------------* + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 4 | + | Number of Objective Wannier Functions : 4 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 2 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : T | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 50000 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-11 | + | Convergence window : 4 | + | Iterations between writing output : 10 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 5 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 | + | From: U 0.625 0.250 0.625 To: K 0.375 0.375 0.750 | + | From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.002 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.508494 8 | + | 2 0.587159 6 | + | 3 0.830368 12 | + | 4 0.973693 24 | + | 5 1.016989 8 | + | 6 1.174317 6 | + | 7 1.279683 24 | + | 8 1.312927 24 | + | 9 1.438239 24 | + | 10 1.525483 32 | + | 11 1.660736 12 | + | 12 1.736839 48 | + | 13 1.761476 30 | + | 14 1.856759 24 | + | 15 1.925129 24 | + | 16 1.947385 24 | + | 17 2.033977 8 | + | 18 2.096576 48 | + | 19 2.117031 24 | + | 20 2.196947 48 | + | 21 2.255026 72 | + | 22 2.348635 6 | + | 23 2.403051 24 | + | 24 2.420917 48 | + | 25 2.491103 36 | + | 26 2.542472 56 | + | 27 2.559365 24 | + | 28 2.625854 24 | + | 29 2.674635 72 | + | 30 2.690699 48 | + | 31 2.754018 24 | + | 32 2.800569 48 | + | 33 2.876478 24 | + | 34 2.921078 72 | + | 35 2.935794 30 | + | 36 2.993934 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | Shell: 1 w_b 1.4503038 (Ang^2) | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.293579 0.293579 -0.293579 1.450304 | + | 2 0.293579 -0.293579 0.293579 1.450304 | + | 3 -0.293579 0.293579 0.293579 1.450304 | + | 4 0.293579 0.293579 0.293579 1.450304 | + | 5 -0.293579 -0.293579 0.293579 1.450304 | + | 6 -0.293579 0.293579 -0.293579 1.450304 | + | 7 0.293579 -0.293579 -0.293579 1.450304 | + | 8 -0.293579 -0.293579 -0.293579 1.450304 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.293579 0.293579 -0.293579 | + | 2 0.293579 -0.293579 0.293579 | + | 3 -0.293579 0.293579 0.293579 | + | 4 0.293579 0.293579 0.293579 | + +----------------------------------------------------------------------------+ + + Time to write kmesh 0.077 (sec) + + diamond.nnkp written. + Time to write kmesh 0.077 (sec) + + Finished setting up k-point neighbours. + + Exiting wannier_setup in wannier90 21:20:42 + + Resuming Wannier90 at 21:20:47 + + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 0.000000 1.783500 1.783500 + a_2 1.783500 0.000000 1.783500 + a_3 1.783500 1.783500 0.000000 + + Unit Cell Volume: 11.34617 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 -1.761476 1.761476 1.761476 + b_2 1.761476 -1.761476 1.761476 + b_3 1.761476 1.761476 -1.761476 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | C 2 0.25000 0.25000 0.25000 | 0.89175 0.89175 0.89175 | + *----------------------------------------------------------------------------* + ----------- + PROJECTIONS + ----------- + + +----------------------------------------------------------------------------+ + | Frac. Coord. l mr r z-axis x-axis Z/a | + +----------------------------------------------------------------------------+ + | 0.00 0.00 0.00 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + +----------------------------------------------------------------------------+ + + ------------ + K-POINT GRID + ------------ + + Grid size = 6 x 6 x 6 Total points = 216 + + *----------------------------------------------------------------------------* + | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | + +----------------------------------------------------------------------------+ + | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | 2 0.00000 0.00000 0.16667 | 0.29358 0.29358 -0.29358 | + | 3 0.00000 0.00000 0.33333 | 0.58716 0.58716 -0.58716 | + | 4 0.00000 0.00000 0.50000 | 0.88074 0.88074 -0.88074 | + | 5 0.00000 0.00000 0.66667 | 1.17432 1.17432 -1.17432 | + | 6 0.00000 0.00000 0.83333 | 1.46790 1.46790 -1.46790 | + | 7 0.00000 0.16667 0.00000 | 0.29358 -0.29358 0.29358 | + | 8 0.00000 0.16667 0.16667 | 0.58716 0.00000 0.00000 | + | 9 0.00000 0.16667 0.33333 | 0.88074 0.29358 -0.29358 | + | 10 0.00000 0.16667 0.50000 | 1.17432 0.58716 -0.58716 | + | 11 0.00000 0.16667 0.66667 | 1.46790 0.88074 -0.88074 | + | 12 0.00000 0.16667 0.83333 | 1.76148 1.17432 -1.17432 | + | 13 0.00000 0.33333 0.00000 | 0.58716 -0.58716 0.58716 | + | 14 0.00000 0.33333 0.16667 | 0.88074 -0.29358 0.29358 | + | 15 0.00000 0.33333 0.33333 | 1.17432 0.00000 0.00000 | + | 16 0.00000 0.33333 0.50000 | 1.46790 0.29358 -0.29358 | + | 17 0.00000 0.33333 0.66667 | 1.76148 0.58716 -0.58716 | + | 18 0.00000 0.33333 0.83333 | 2.05506 0.88074 -0.88074 | + | 19 0.00000 0.50000 0.00000 | 0.88074 -0.88074 0.88074 | + | 20 0.00000 0.50000 0.16667 | 1.17432 -0.58716 0.58716 | + | 21 0.00000 0.50000 0.33333 | 1.46790 -0.29358 0.29358 | + | 22 0.00000 0.50000 0.50000 | 1.76148 0.00000 0.00000 | + | 23 0.00000 0.50000 0.66667 | 2.05506 0.29358 -0.29358 | + | 24 0.00000 0.50000 0.83333 | 2.34863 0.58716 -0.58716 | + | 25 0.00000 0.66667 0.00000 | 1.17432 -1.17432 1.17432 | + | 26 0.00000 0.66667 0.16667 | 1.46790 -0.88074 0.88074 | + | 27 0.00000 0.66667 0.33333 | 1.76148 -0.58716 0.58716 | + | 28 0.00000 0.66667 0.50000 | 2.05506 -0.29358 0.29358 | + | 29 0.00000 0.66667 0.66667 | 2.34863 0.00000 0.00000 | + | 30 0.00000 0.66667 0.83333 | 2.64221 0.29358 -0.29358 | + | 31 0.00000 0.83333 0.00000 | 1.46790 -1.46790 1.46790 | + | 32 0.00000 0.83333 0.16667 | 1.76148 -1.17432 1.17432 | + | 33 0.00000 0.83333 0.33333 | 2.05506 -0.88074 0.88074 | + | 34 0.00000 0.83333 0.50000 | 2.34863 -0.58716 0.58716 | + | 35 0.00000 0.83333 0.66667 | 2.64221 -0.29358 0.29358 | + | 36 0.00000 0.83333 0.83333 | 2.93579 0.00000 0.00000 | + | 37 0.16667 0.00000 0.00000 | -0.29358 0.29358 0.29358 | + | 38 0.16667 0.00000 0.16667 | 0.00000 0.58716 0.00000 | + | 39 0.16667 0.00000 0.33333 | 0.29358 0.88074 -0.29358 | + | 40 0.16667 0.00000 0.50000 | 0.58716 1.17432 -0.58716 | + | 41 0.16667 0.00000 0.66667 | 0.88074 1.46790 -0.88074 | + | 42 0.16667 0.00000 0.83333 | 1.17432 1.76148 -1.17432 | + | 43 0.16667 0.16667 0.00000 | 0.00000 0.00000 0.58716 | + | 44 0.16667 0.16667 0.16667 | 0.29358 0.29358 0.29358 | + | 45 0.16667 0.16667 0.33333 | 0.58716 0.58716 0.00000 | + | 46 0.16667 0.16667 0.50000 | 0.88074 0.88074 -0.29358 | + | 47 0.16667 0.16667 0.66667 | 1.17432 1.17432 -0.58716 | + | 48 0.16667 0.16667 0.83333 | 1.46790 1.46790 -0.88074 | + | 49 0.16667 0.33333 0.00000 | 0.29358 -0.29358 0.88074 | + | 50 0.16667 0.33333 0.16667 | 0.58716 0.00000 0.58716 | + | 51 0.16667 0.33333 0.33333 | 0.88074 0.29358 0.29358 | + | 52 0.16667 0.33333 0.50000 | 1.17432 0.58716 0.00000 | + | 53 0.16667 0.33333 0.66667 | 1.46790 0.88074 -0.29358 | + | 54 0.16667 0.33333 0.83333 | 1.76148 1.17432 -0.58716 | + | 55 0.16667 0.50000 0.00000 | 0.58716 -0.58716 1.17432 | + | 56 0.16667 0.50000 0.16667 | 0.88074 -0.29358 0.88074 | + | 57 0.16667 0.50000 0.33333 | 1.17432 0.00000 0.58716 | + | 58 0.16667 0.50000 0.50000 | 1.46790 0.29358 0.29358 | + | 59 0.16667 0.50000 0.66667 | 1.76148 0.58716 0.00000 | + | 60 0.16667 0.50000 0.83333 | 2.05506 0.88074 -0.29358 | + | 61 0.16667 0.66667 0.00000 | 0.88074 -0.88074 1.46790 | + | 62 0.16667 0.66667 0.16667 | 1.17432 -0.58716 1.17432 | + | 63 0.16667 0.66667 0.33333 | 1.46790 -0.29358 0.88074 | + | 64 0.16667 0.66667 0.50000 | 1.76148 0.00000 0.58716 | + | 65 0.16667 0.66667 0.66667 | 2.05506 0.29358 0.29358 | + | 66 0.16667 0.66667 0.83333 | 2.34863 0.58716 0.00000 | + | 67 0.16667 0.83333 0.00000 | 1.17432 -1.17432 1.76148 | + | 68 0.16667 0.83333 0.16667 | 1.46790 -0.88074 1.46790 | + | 69 0.16667 0.83333 0.33333 | 1.76148 -0.58716 1.17432 | + | 70 0.16667 0.83333 0.50000 | 2.05506 -0.29358 0.88074 | + | 71 0.16667 0.83333 0.66667 | 2.34863 0.00000 0.58716 | + | 72 0.16667 0.83333 0.83333 | 2.64221 0.29358 0.29358 | + | 73 0.33333 0.00000 0.00000 | -0.58716 0.58716 0.58716 | + | 74 0.33333 0.00000 0.16667 | -0.29358 0.88074 0.29358 | + | 75 0.33333 0.00000 0.33333 | 0.00000 1.17432 0.00000 | + | 76 0.33333 0.00000 0.50000 | 0.29358 1.46790 -0.29358 | + | 77 0.33333 0.00000 0.66667 | 0.58716 1.76148 -0.58716 | + | 78 0.33333 0.00000 0.83333 | 0.88074 2.05506 -0.88074 | + | 79 0.33333 0.16667 0.00000 | -0.29358 0.29358 0.88074 | + | 80 0.33333 0.16667 0.16667 | 0.00000 0.58716 0.58716 | + | 81 0.33333 0.16667 0.33333 | 0.29358 0.88074 0.29358 | + | 82 0.33333 0.16667 0.50000 | 0.58716 1.17432 0.00000 | + | 83 0.33333 0.16667 0.66667 | 0.88074 1.46790 -0.29358 | + | 84 0.33333 0.16667 0.83333 | 1.17432 1.76148 -0.58716 | + | 85 0.33333 0.33333 0.00000 | 0.00000 0.00000 1.17432 | + | 86 0.33333 0.33333 0.16667 | 0.29358 0.29358 0.88074 | + | 87 0.33333 0.33333 0.33333 | 0.58716 0.58716 0.58716 | + | 88 0.33333 0.33333 0.50000 | 0.88074 0.88074 0.29358 | + | 89 0.33333 0.33333 0.66667 | 1.17432 1.17432 -0.00000 | + | 90 0.33333 0.33333 0.83333 | 1.46790 1.46790 -0.29358 | + | 91 0.33333 0.50000 0.00000 | 0.29358 -0.29358 1.46790 | + | 92 0.33333 0.50000 0.16667 | 0.58716 0.00000 1.17432 | + | 93 0.33333 0.50000 0.33333 | 0.88074 0.29358 0.88074 | + | 94 0.33333 0.50000 0.50000 | 1.17432 0.58716 0.58716 | + | 95 0.33333 0.50000 0.66667 | 1.46790 0.88074 0.29358 | + | 96 0.33333 0.50000 0.83333 | 1.76148 1.17432 0.00000 | + | 97 0.33333 0.66667 0.00000 | 0.58716 -0.58716 1.76148 | + | 98 0.33333 0.66667 0.16667 | 0.88074 -0.29358 1.46790 | + | 99 0.33333 0.66667 0.33333 | 1.17432 -0.00000 1.17432 | + | 100 0.33333 0.66667 0.50000 | 1.46790 0.29358 0.88074 | + | 101 0.33333 0.66667 0.66667 | 1.76148 0.58716 0.58716 | + | 102 0.33333 0.66667 0.83333 | 2.05506 0.88074 0.29358 | + | 103 0.33333 0.83333 0.00000 | 0.88074 -0.88074 2.05506 | + | 104 0.33333 0.83333 0.16667 | 1.17432 -0.58716 1.76148 | + | 105 0.33333 0.83333 0.33333 | 1.46790 -0.29358 1.46790 | + | 106 0.33333 0.83333 0.50000 | 1.76148 0.00000 1.17432 | + | 107 0.33333 0.83333 0.66667 | 2.05506 0.29358 0.88074 | + | 108 0.33333 0.83333 0.83333 | 2.34863 0.58716 0.58716 | + | 109 0.50000 0.00000 0.00000 | -0.88074 0.88074 0.88074 | + | 110 0.50000 0.00000 0.16667 | -0.58716 1.17432 0.58716 | + | 111 0.50000 0.00000 0.33333 | -0.29358 1.46790 0.29358 | + | 112 0.50000 0.00000 0.50000 | 0.00000 1.76148 0.00000 | + | 113 0.50000 0.00000 0.66667 | 0.29358 2.05506 -0.29358 | + | 114 0.50000 0.00000 0.83333 | 0.58716 2.34863 -0.58716 | + | 115 0.50000 0.16667 0.00000 | -0.58716 0.58716 1.17432 | + | 116 0.50000 0.16667 0.16667 | -0.29358 0.88074 0.88074 | + | 117 0.50000 0.16667 0.33333 | 0.00000 1.17432 0.58716 | + | 118 0.50000 0.16667 0.50000 | 0.29358 1.46790 0.29358 | + | 119 0.50000 0.16667 0.66667 | 0.58716 1.76148 0.00000 | + | 120 0.50000 0.16667 0.83333 | 0.88074 2.05506 -0.29358 | + | 121 0.50000 0.33333 0.00000 | -0.29358 0.29358 1.46790 | + | 122 0.50000 0.33333 0.16667 | 0.00000 0.58716 1.17432 | + | 123 0.50000 0.33333 0.33333 | 0.29358 0.88074 0.88074 | + | 124 0.50000 0.33333 0.50000 | 0.58716 1.17432 0.58716 | + | 125 0.50000 0.33333 0.66667 | 0.88074 1.46790 0.29358 | + | 126 0.50000 0.33333 0.83333 | 1.17432 1.76148 0.00000 | + | 127 0.50000 0.50000 0.00000 | 0.00000 0.00000 1.76148 | + | 128 0.50000 0.50000 0.16667 | 0.29358 0.29358 1.46790 | + | 129 0.50000 0.50000 0.33333 | 0.58716 0.58716 1.17432 | + | 130 0.50000 0.50000 0.50000 | 0.88074 0.88074 0.88074 | + | 131 0.50000 0.50000 0.66667 | 1.17432 1.17432 0.58716 | + | 132 0.50000 0.50000 0.83333 | 1.46790 1.46790 0.29358 | + | 133 0.50000 0.66667 0.00000 | 0.29358 -0.29358 2.05506 | + | 134 0.50000 0.66667 0.16667 | 0.58716 0.00000 1.76148 | + | 135 0.50000 0.66667 0.33333 | 0.88074 0.29358 1.46790 | + | 136 0.50000 0.66667 0.50000 | 1.17432 0.58716 1.17432 | + | 137 0.50000 0.66667 0.66667 | 1.46790 0.88074 0.88074 | + | 138 0.50000 0.66667 0.83333 | 1.76148 1.17432 0.58716 | + | 139 0.50000 0.83333 0.00000 | 0.58716 -0.58716 2.34863 | + | 140 0.50000 0.83333 0.16667 | 0.88074 -0.29358 2.05506 | + | 141 0.50000 0.83333 0.33333 | 1.17432 0.00000 1.76148 | + | 142 0.50000 0.83333 0.50000 | 1.46790 0.29358 1.46790 | + | 143 0.50000 0.83333 0.66667 | 1.76148 0.58716 1.17432 | + | 144 0.50000 0.83333 0.83333 | 2.05506 0.88074 0.88074 | + | 145 0.66667 0.00000 0.00000 | -1.17432 1.17432 1.17432 | + | 146 0.66667 0.00000 0.16667 | -0.88074 1.46790 0.88074 | + | 147 0.66667 0.00000 0.33333 | -0.58716 1.76148 0.58716 | + | 148 0.66667 0.00000 0.50000 | -0.29358 2.05506 0.29358 | + | 149 0.66667 0.00000 0.66667 | 0.00000 2.34863 0.00000 | + | 150 0.66667 0.00000 0.83333 | 0.29358 2.64221 -0.29358 | + | 151 0.66667 0.16667 0.00000 | -0.88074 0.88074 1.46790 | + | 152 0.66667 0.16667 0.16667 | -0.58716 1.17432 1.17432 | + | 153 0.66667 0.16667 0.33333 | -0.29358 1.46790 0.88074 | + | 154 0.66667 0.16667 0.50000 | 0.00000 1.76148 0.58716 | + | 155 0.66667 0.16667 0.66667 | 0.29358 2.05506 0.29358 | + | 156 0.66667 0.16667 0.83333 | 0.58716 2.34863 0.00000 | + | 157 0.66667 0.33333 0.00000 | -0.58716 0.58716 1.76148 | + | 158 0.66667 0.33333 0.16667 | -0.29358 0.88074 1.46790 | + | 159 0.66667 0.33333 0.33333 | -0.00000 1.17432 1.17432 | + | 160 0.66667 0.33333 0.50000 | 0.29358 1.46790 0.88074 | + | 161 0.66667 0.33333 0.66667 | 0.58716 1.76148 0.58716 | + | 162 0.66667 0.33333 0.83333 | 0.88074 2.05506 0.29358 | + | 163 0.66667 0.50000 0.00000 | -0.29358 0.29358 2.05506 | + | 164 0.66667 0.50000 0.16667 | 0.00000 0.58716 1.76148 | + | 165 0.66667 0.50000 0.33333 | 0.29358 0.88074 1.46790 | + | 166 0.66667 0.50000 0.50000 | 0.58716 1.17432 1.17432 | + | 167 0.66667 0.50000 0.66667 | 0.88074 1.46790 0.88074 | + | 168 0.66667 0.50000 0.83333 | 1.17432 1.76148 0.58716 | + | 169 0.66667 0.66667 0.00000 | 0.00000 0.00000 2.34863 | + | 170 0.66667 0.66667 0.16667 | 0.29358 0.29358 2.05506 | + | 171 0.66667 0.66667 0.33333 | 0.58716 0.58716 1.76148 | + | 172 0.66667 0.66667 0.50000 | 0.88074 0.88074 1.46790 | + | 173 0.66667 0.66667 0.66667 | 1.17432 1.17432 1.17432 | + | 174 0.66667 0.66667 0.83333 | 1.46790 1.46790 0.88074 | + | 175 0.66667 0.83333 0.00000 | 0.29358 -0.29358 2.64221 | + | 176 0.66667 0.83333 0.16667 | 0.58716 0.00000 2.34863 | + | 177 0.66667 0.83333 0.33333 | 0.88074 0.29358 2.05506 | + | 178 0.66667 0.83333 0.50000 | 1.17432 0.58716 1.76148 | + | 179 0.66667 0.83333 0.66667 | 1.46790 0.88074 1.46790 | + | 180 0.66667 0.83333 0.83333 | 1.76148 1.17432 1.17432 | + | 181 0.83333 0.00000 0.00000 | -1.46790 1.46790 1.46790 | + | 182 0.83333 0.00000 0.16667 | -1.17432 1.76148 1.17432 | + | 183 0.83333 0.00000 0.33333 | -0.88074 2.05506 0.88074 | + | 184 0.83333 0.00000 0.50000 | -0.58716 2.34863 0.58716 | + | 185 0.83333 0.00000 0.66667 | -0.29358 2.64221 0.29358 | + | 186 0.83333 0.00000 0.83333 | 0.00000 2.93579 0.00000 | + | 187 0.83333 0.16667 0.00000 | -1.17432 1.17432 1.76148 | + | 188 0.83333 0.16667 0.16667 | -0.88074 1.46790 1.46790 | + | 189 0.83333 0.16667 0.33333 | -0.58716 1.76148 1.17432 | + | 190 0.83333 0.16667 0.50000 | -0.29358 2.05506 0.88074 | + | 191 0.83333 0.16667 0.66667 | 0.00000 2.34863 0.58716 | + | 192 0.83333 0.16667 0.83333 | 0.29358 2.64221 0.29358 | + | 193 0.83333 0.33333 0.00000 | -0.88074 0.88074 2.05506 | + | 194 0.83333 0.33333 0.16667 | -0.58716 1.17432 1.76148 | + | 195 0.83333 0.33333 0.33333 | -0.29358 1.46790 1.46790 | + | 196 0.83333 0.33333 0.50000 | 0.00000 1.76148 1.17432 | + | 197 0.83333 0.33333 0.66667 | 0.29358 2.05506 0.88074 | + | 198 0.83333 0.33333 0.83333 | 0.58716 2.34863 0.58716 | + | 199 0.83333 0.50000 0.00000 | -0.58716 0.58716 2.34863 | + | 200 0.83333 0.50000 0.16667 | -0.29358 0.88074 2.05506 | + | 201 0.83333 0.50000 0.33333 | 0.00000 1.17432 1.76148 | + | 202 0.83333 0.50000 0.50000 | 0.29358 1.46790 1.46790 | + | 203 0.83333 0.50000 0.66667 | 0.58716 1.76148 1.17432 | + | 204 0.83333 0.50000 0.83333 | 0.88074 2.05506 0.88074 | + | 205 0.83333 0.66667 0.00000 | -0.29358 0.29358 2.64221 | + | 206 0.83333 0.66667 0.16667 | 0.00000 0.58716 2.34863 | + | 207 0.83333 0.66667 0.33333 | 0.29358 0.88074 2.05506 | + | 208 0.83333 0.66667 0.50000 | 0.58716 1.17432 1.76148 | + | 209 0.83333 0.66667 0.66667 | 0.88074 1.46790 1.46790 | + | 210 0.83333 0.66667 0.83333 | 1.17432 1.76148 1.17432 | + | 211 0.83333 0.83333 0.00000 | 0.00000 0.00000 2.93579 | + | 212 0.83333 0.83333 0.16667 | 0.29358 0.29358 2.64221 | + | 213 0.83333 0.83333 0.33333 | 0.58716 0.58716 2.34863 | + | 214 0.83333 0.83333 0.50000 | 0.88074 0.88074 2.05506 | + | 215 0.83333 0.83333 0.66667 | 1.17432 1.17432 1.76148 | + | 216 0.83333 0.83333 0.83333 | 1.46790 1.46790 1.46790 | + *----------------------------------------------------------------------------* + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 4 | + | Number of Objective Wannier Functions : 4 | + | Number of input Bloch states : 4 | + | Output verbosity (1=low, 5=high) : 2 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : T | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 50000 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-11 | + | Convergence window : 4 | + | Iterations between writing output : 10 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting interpolated bandstructure : T | + | Number of K-path sections : 5 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.500 | + | From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 | + | From: U 0.625 0.250 0.625 To: K 0.375 0.375 0.750 | + | From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 | + | From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : T | + *----------------------------------------------------------------------------* + Time to read parameters 0.002 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.508494 8 | + | 2 0.587159 6 | + | 3 0.830368 12 | + | 4 0.973693 24 | + | 5 1.016989 8 | + | 6 1.174317 6 | + | 7 1.279683 24 | + | 8 1.312927 24 | + | 9 1.438239 24 | + | 10 1.525483 32 | + | 11 1.660736 12 | + | 12 1.736839 48 | + | 13 1.761476 30 | + | 14 1.856759 24 | + | 15 1.925129 24 | + | 16 1.947385 24 | + | 17 2.033977 8 | + | 18 2.096576 48 | + | 19 2.117031 24 | + | 20 2.196947 48 | + | 21 2.255026 72 | + | 22 2.348635 6 | + | 23 2.403051 24 | + | 24 2.420917 48 | + | 25 2.491103 36 | + | 26 2.542472 56 | + | 27 2.559365 24 | + | 28 2.625854 24 | + | 29 2.674635 72 | + | 30 2.690699 48 | + | 31 2.754018 24 | + | 32 2.800569 48 | + | 33 2.876478 24 | + | 34 2.921078 72 | + | 35 2.935794 30 | + | 36 2.993934 72 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | Shell: 1 w_b 1.4503038 (Ang^2) | + | The following shells are used: 1 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.293579 0.293579 -0.293579 1.450304 | + | 2 0.293579 -0.293579 0.293579 1.450304 | + | 3 -0.293579 0.293579 0.293579 1.450304 | + | 4 0.293579 0.293579 0.293579 1.450304 | + | 5 -0.293579 -0.293579 0.293579 1.450304 | + | 6 -0.293579 0.293579 -0.293579 1.450304 | + | 7 0.293579 -0.293579 -0.293579 1.450304 | + | 8 -0.293579 -0.293579 -0.293579 1.450304 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.293579 0.293579 -0.293579 | + | 2 0.293579 -0.293579 0.293579 | + | 3 -0.293579 0.293579 0.293579 | + | 4 0.293579 0.293579 0.293579 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.066 (sec) + Time to project overlaps 0.002 (sec) + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 0.442474, 0.442474, 0.442474 ) 0.85132789 + WF centre and spread 2 ( 0.442474, -0.442474, -0.442474 ) 0.85132789 + WF centre and spread 3 ( -0.442474, 0.442474, -0.442474 ) 0.85132788 + WF centre and spread 4 ( -0.442474, -0.442474, 0.442474 ) 0.85132788 + Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 3.40531153 + + 0 0.341E+01 0.0000000000 3.4053115297 0.00 <-- CONV + O_D= 0.4065536 O_OD= 0.4186894 O_TOT= 3.4053115 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 0.444185, 0.444185, 0.444185 ) 0.75267578 + WF centre and spread 2 ( 0.444185, -0.444185, -0.444185 ) 0.75267578 + WF centre and spread 3 ( -0.444185, 0.444185, -0.444185 ) 0.75267577 + WF centre and spread 4 ( -0.444185, -0.444185, 0.444185 ) 0.75267578 + Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 3.01070312 + + 1 -0.395E+00 0.2341027568 3.0107031160 0.00 <-- CONV + O_D= 0.0621592 O_OD= 0.3684754 O_TOT= 3.0107031 <-- SPRD + Delta: O_D= -0.3443944E+00 O_OD= -0.5021402E-01 O_TOT= -0.3946084E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( 0.445866, 0.445866, 0.445866 ) 0.72922811 + WF centre and spread 2 ( 0.445866, -0.445866, -0.445866 ) 0.72922812 + WF centre and spread 3 ( -0.445866, 0.445866, -0.445866 ) 0.72922811 + WF centre and spread 4 ( -0.445866, -0.445866, 0.445866 ) 0.72922811 + Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691245 + + 10 -0.162E-05 0.0007263236 2.9169124499 0.03 <-- CONV + O_D= 0.0000002 O_OD= 0.3368437 O_TOT= 2.9169124 <-- SPRD + Delta: O_D= -0.4158265E-06 O_OD= -0.1200595E-05 O_TOT= -0.1616422E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 20 + WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785 + WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785 + WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784 + WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784 + Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139 + + 20 -0.308E-12 0.0000022505 2.9169113856 0.07 <-- CONV + O_D= 0.0000000 O_OD= 0.3368428 O_TOT= 2.9169114 <-- SPRD + Delta: O_D= -0.1817165E-12 O_OD= -0.1262324E-12 O_TOT= -0.3077538E-12 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 30 + WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785 + WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785 + WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784 + WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784 + Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139 + + 30 -0.293E-13 0.0000004327 2.9169113856 0.09 <-- CONV + O_D= 0.0000000 O_OD= 0.3368428 O_TOT= 2.9169114 <-- SPRD + Delta: O_D= -0.1447568E-13 O_OD= -0.1498801E-13 O_TOT= -0.2930989E-13 <-- DLTA + ------------------------------------------------------------------------------ + + <<< Delta < 1.000E-12 over 4 iterations >>> + <<< Wannierisation convergence criteria satisfied >>> + + Final State + WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785 + WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785 + WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784 + WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784 + Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139 + + Spreads (Ang^2) Omega I = 2.580068550 + ================ Omega D = 0.000000000 + Omega OD = 0.336842836 + Final Spread (Ang^2) Omega Total = 2.916911386 + ------------------------------------------------------------------------------ + + Writing checkpoint file diamond.chk... done + + Time for wannierise 0.100 (sec) + *---------------------------------------------------------------------------* + | PLOTTING | + *---------------------------------------------------------------------------* + + + Calculating interpolated band-structure + + Time to calculate interpolated band structure 0.109 (sec) + + Time for plotting 0.206 (sec) + Total Execution Time 0.375 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 2 0.133| + |kmesh: write : 1 0.007| + |overlap: allocate : 1 0.000| + |wann: main : 1 0.099| + |plot: main : 1 0.206| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/4_epw/diamond_band.dat b/4_epw/diamond_band.dat new file mode 100644 index 0000000000000000000000000000000000000000..07212ea26a4e10225d2f209c18c84e15bffa7b47 --- /dev/null +++ b/4_epw/diamond_band.dat @@ -0,0 +1,1564 @@ + 0.00000000E+00 -0.81313263E+01 + 0.17614761E-01 -0.81304383E+01 + 0.35229522E-01 -0.81277737E+01 + 0.52844283E-01 -0.81233304E+01 + 0.70459045E-01 -0.81171053E+01 + 0.88073806E-01 -0.81090939E+01 + 0.10568857E+00 -0.80992906E+01 + 0.12330333E+00 -0.80876890E+01 + 0.14091809E+00 -0.80742815E+01 + 0.15853285E+00 -0.80590600E+01 + 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0.482759 0.482759 1.0 + 0.488506 0.488506 0.488506 1.0 + 0.494253 0.494253 0.494253 1.0 + 0.500000 0.500000 0.500000 1.0 diff --git a/4_epw/diamond_band.labelinfo.dat b/4_epw/diamond_band.labelinfo.dat new file mode 100644 index 0000000000000000000000000000000000000000..2475c3826467d577c10875d30ead7de467f67b5d --- /dev/null +++ b/4_epw/diamond_band.labelinfo.dat @@ -0,0 +1,6 @@ +G 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000 +X 101 1.7614761164 0.5000000000 0.0000000000 0.5000000000 +U 136 2.3842519698 0.6250000000 0.2500000000 0.6250000000 +K 197 3.4629313896 0.3750000000 0.3750000000 0.7500000000 +G 303 5.3312589498 0.0000000000 0.0000000000 0.0000000000 +L 390 6.8567420148 0.5000000000 0.5000000000 0.5000000000 diff --git a/4_epw/diamond_dft.save/C.upf b/4_epw/diamond_dft.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/4_epw/diamond_dft.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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0.333333333333 4.62962963e-03 + 0.833333333333 0.833333333333 0.500000000000 4.62962963e-03 + 0.833333333333 0.833333333333 0.666666666667 4.62962963e-03 + 0.833333333333 0.833333333333 0.833333333333 4.62962963e-03 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0002098036 0.0000000000 0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/4_epw/displacements/group_1/nscf.out b/4_epw/displacements/group_1/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..f8195c8b14991f8d656b0c463f5f28823b06e17c --- /dev/null +++ b/4_epw/displacements/group_1/nscf.out @@ -0,0 +1,2818 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:19:25 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 2908 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in +Warning: card &IONS ignored +Warning: card / ignored +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/scf.save/ + Atomic positions from file used, from input discarded + + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 16 613 613 129 + Max 48 48 18 615 615 130 + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0001484 0.0001484 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0002098 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593 + k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593 + k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593 + k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593 + k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593 + k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593 + k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593 + k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593 + k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593 + k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593 + k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593 + k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593 + k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593 + k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593 + k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593 + k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593 + k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593 + k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593 + k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593 + k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593 + k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593 + k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593 + k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593 + k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593 + k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593 + k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 + k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593 + k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593 + k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593 + k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593 + k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593 + k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593 + k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593 + k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593 + k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593 + k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593 + k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593 + k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593 + k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593 + k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593 + k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593 + k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593 + k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593 + k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593 + k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593 + k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593 + k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593 + k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593 + k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593 + k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593 + k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593 + k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593 + k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593 + k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593 + k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593 + k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593 + k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593 + k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593 + k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593 + k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593 + k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593 + k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593 + k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593 + k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593 + k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593 + k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593 + k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593 + k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593 + k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593 + k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593 + k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593 + k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593 + k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593 + k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593 + k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593 + k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593 + k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593 + k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593 + k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593 + k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593 + k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593 + k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593 + k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.00 MB + + Dynamical RAM for wfc (w. buffer): 0.00 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.01 MB + + Dynamical RAM for hpsi: 0.01 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 0.58 MB + + Estimated max dynamical RAM per process > 0.60 MB + + Estimated total dynamical RAM > 4.82 MB + + The potential is recalculated from file : + ./tmp/scf.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 2 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 3 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 4 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 5 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 6 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 7 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 8 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 9 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 10 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 11 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 12 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 13 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 14 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 15 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 16 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 17 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 18 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 19 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 20 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 21 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 22 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 23 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 24 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 25 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 26 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 27 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 28 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 29 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 30 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 31 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 32 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 33 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 34 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 35 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 36 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 37 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 38 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 39 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 40 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 41 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 42 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 43 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 44 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 45 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 46 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 47 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 48 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 49 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 50 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 51 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 52 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 53 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 54 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 55 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 56 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 57 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 58 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 59 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 60 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 61 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 62 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 63 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 64 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 65 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 66 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 67 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 68 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 69 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 70 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 71 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 72 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 73 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 74 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 75 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 76 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 77 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 78 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 79 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 80 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 81 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 82 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 83 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 84 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 85 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 86 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 87 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 88 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 89 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 90 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 91 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 92 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 93 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 94 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 95 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 96 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 97 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 98 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 99 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 100 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 101 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 102 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 103 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 104 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 105 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 106 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 107 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 108 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 109 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 110 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 111 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 112 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 113 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 114 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 115 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 116 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 117 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 118 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 119 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 120 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 121 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 122 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 123 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 124 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 125 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 126 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 127 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 128 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 129 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 130 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 131 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 132 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 133 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 134 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 135 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 136 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 137 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 138 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 139 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 140 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 141 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 142 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 143 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 144 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 145 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 146 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 147 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 148 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 149 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 150 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 151 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 152 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 153 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 154 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 155 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 156 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 157 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 158 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 159 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 160 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 161 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 162 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 163 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 164 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 165 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 166 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 167 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 168 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 169 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 170 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 171 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 172 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 173 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 174 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 175 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 176 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 177 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 178 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 179 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 180 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 181 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 182 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 183 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 184 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 185 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 186 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 187 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 188 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 189 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 190 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 191 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 192 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 193 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 194 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 195 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 196 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 197 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 198 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 199 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 200 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 201 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 202 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 203 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 204 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 205 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 206 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 207 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 208 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 209 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 210 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 211 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 212 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 213 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 214 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 215 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 216 of 216 + total cpu time spent up to now is 3.0 secs + + ethr = 1.00E-13, avg # of iterations = 30.8 + + total cpu time spent up to now is 3.0 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3565 13.3647 13.3728 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.1785 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.0000 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3590 -0.0252 10.5540 10.5601 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250-0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.1179 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.7071 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3563 -0.0312 10.5558 10.5619 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357 0.7071 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.9428 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.9428 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 1.1785 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.7071 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 1.1785 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3728 + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.01s CPU 0.02s WALL ( 1 calls) + electrons : 1.92s CPU 2.93s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.09s CPU 0.15s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.92s CPU 2.93s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 216 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 216 calls) + cegterg : 1.81s CPU 2.74s WALL ( 447 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.12s CPU 0.18s WALL ( 6872 calls) + cegterg:over : 0.11s CPU 0.17s WALL ( 6656 calls) + cegterg:upda : 0.02s CPU 0.02s WALL ( 6656 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 6395 calls) + h_psi : 1.46s CPU 2.23s WALL ( 7319 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6656 calls) + + Called by h_psi: + h_psi:calbec : 0.10s CPU 0.15s WALL ( 7319 calls) + vloc_psi : 1.27s CPU 1.94s WALL ( 7319 calls) + add_vuspsi : 0.03s CPU 0.04s WALL ( 7319 calls) + + General routines + calbec : 0.08s CPU 0.12s WALL ( 7319 calls) + fft : 0.00s CPU 0.01s WALL ( 11 calls) + fftw : 1.14s CPU 1.75s WALL ( 56544 calls) + davcio : 0.00s CPU 0.01s WALL ( 432 calls) + + Parallel routines + + PWSCF : 2.00s CPU 3.06s WALL + + + This run was terminated on: 21:19:28 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/displacements/group_1/scf.in b/4_epw/displacements/group_1/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d80ded1007ae8a76bfb53428ed5e37e829815a95 --- /dev/null +++ b/4_epw/displacements/group_1/scf.in @@ -0,0 +1,44 @@ +&CONTROL + calculation = 'scf' + verbosity = 'high' + tstress = .false. + tprnfor = .true. + outdir = './tmp/' + prefix = 'scf' + pseudo_dir = '/home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 60 + nosym = .true. + noinv = .true. + ntyp = 1 + nat = 2 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS automatic +6 6 6 0 0 0 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0002098036 0.0000000000 0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/4_epw/displacements/group_1/scf.out b/4_epw/displacements/group_1/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..a0a10ce6f9ecbbd673d820a36cd8457f96650d9a --- /dev/null +++ b/4_epw/displacements/group_1/scf.out @@ -0,0 +1,2372 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:19:17 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 2947 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 15 613 613 117 + Max 48 48 16 615 615 121 + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-13 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0001484 0.0001484 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0002098 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 5) = ( -0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 6) = ( -0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.0092593 + k( 11) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 12) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.0092593 + k( 17) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.0092593 + k( 18) = ( 0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 19) = ( -0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 20) = ( -0.2357023 0.4714045 -0.4714045), wk = 0.0092593 + k( 21) = ( -0.1178511 0.5892557 -0.5892557), wk = 0.0092593 + k( 22) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( -0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( -0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( -0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 26) = ( -0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 27) = ( -0.0000000 0.4714045 -0.4714045), wk = 0.0092593 + k( 28) = ( -0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( -0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( -0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( -0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 32) = ( 0.0000000 0.2357023 -0.2357023), wk = 0.0092593 + k( 33) = ( 0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 34) = ( -0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( -0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( -0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( -0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 41) = ( -0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 42) = ( -0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( -0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 47) = ( -0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 48) = ( -0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.0092593 + k( 53) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.0092593 + k( 54) = ( 0.0000000 -0.2357023 0.4714045), wk = 0.0092593 + k( 55) = ( -0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 56) = ( -0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 57) = ( -0.2357023 0.7071068 -0.4714045), wk = 0.0092593 + k( 58) = ( -0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( -0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( -0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( -0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 62) = ( -0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 63) = ( -0.1178511 0.5892557 -0.3535534), wk = 0.0092593 + k( 64) = ( -0.7071068 0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( -0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( -0.4714045 0.2357023 -0.0000000), wk = 0.0092593 + k( 67) = ( -0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 68) = ( -0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 69) = ( 0.0000000 0.4714045 -0.2357023), wk = 0.0092593 + k( 70) = ( -0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( -0.4714045 -0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( -0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( -0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 77) = ( -0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 78) = ( -0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( -0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 83) = ( -0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 84) = ( -0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( -0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 89) = ( -0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 90) = ( -0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 91) = ( -0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 92) = ( -0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 93) = ( -0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 94) = ( -0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( -0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( -0.7071068 0.4714045 -0.0000000), wk = 0.0092593 + k( 97) = ( -0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 98) = ( -0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 99) = ( -0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 100) = ( -0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( -0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( -0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( -0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 104) = ( -0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 105) = ( -0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 106) = ( -0.7071068 -0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( -0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( -0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 110) = ( 0.4714045 -0.2357023 -0.4714045), wk = 0.0092593 + k( 111) = ( 0.5892557 -0.1178511 -0.5892557), wk = 0.0092593 + k( 112) = ( 0.0000000 -0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 115) = ( 0.4714045 -0.4714045 -0.2357023), wk = 0.0092593 + k( 116) = ( 0.5892557 -0.3535534 -0.3535534), wk = 0.0092593 + k( 117) = ( 0.7071068 -0.2357023 -0.4714045), wk = 0.0092593 + k( 118) = ( 0.1178511 -0.8249579 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 -0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 -0.5892557 -0.1178511), wk = 0.0092593 + k( 121) = ( 0.5892557 -0.5892557 -0.1178511), wk = 0.0092593 + k( 122) = ( 0.7071068 -0.4714045 -0.2357023), wk = 0.0092593 + k( 123) = ( 0.8249579 -0.3535534 -0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 -0.9428090 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 -0.8249579 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 -0.7071068 -0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 -0.8249579), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 -0.9428090), wk = 0.0092593 + k( 130) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 131) = ( -0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 132) = ( -0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 134) = ( 0.2357023 0.0000000 -0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 -0.8249579), wk = 0.0092593 + k( 136) = ( -0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 137) = ( -0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 138) = ( -0.0000000 -0.2357023 -0.4714045), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 -0.5892557), wk = 0.0092593 + k( 141) = ( 0.4714045 -0.0000000 -0.7071068), wk = 0.0092593 + k( 142) = ( -0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 143) = ( 0.0000000 -0.4714045 -0.2357023), wk = 0.0092593 + k( 144) = ( 0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 145) = ( 0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 146) = ( 0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 147) = ( 0.4714045 -0.0000000 -0.4714045), wk = 0.0092593 + k( 148) = ( -0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 -0.4714045 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 151) = ( 0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 152) = ( 0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 153) = ( 0.5892557 -0.1178511 -0.3535534), wk = 0.0092593 + k( 154) = ( 0.0000000 -0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 -0.4714045 -0.0000000), wk = 0.0092593 + k( 157) = ( 0.4714045 -0.4714045 -0.0000000), wk = 0.0092593 + k( 158) = ( 0.5892557 -0.3535534 -0.1178511), wk = 0.0092593 + k( 159) = ( 0.7071068 -0.2357023 -0.2357023), wk = 0.0092593 + k( 160) = ( 0.1178511 -0.8249579 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 -0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 -0.5892557 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 164) = ( 0.0000000 0.2357023 -0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 -0.8249579), wk = 0.0092593 + k( 166) = ( -0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 167) = ( -0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 168) = ( -0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 -0.4714045), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 -0.7071068), wk = 0.0092593 + k( 172) = ( -0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 173) = ( -0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 174) = ( -0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 176) = ( 0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 -0.5892557), wk = 0.0092593 + k( 178) = ( -0.2357023 -0.4714045 0.0000000), wk = 0.0092593 + k( 179) = ( -0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 180) = ( 0.0000000 -0.2357023 -0.2357023), wk = 0.0092593 + k( 181) = ( 0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + k( 182) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 183) = ( 0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 -0.2357023 0.0000000), wk = 0.0092593 + k( 187) = ( 0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 188) = ( 0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 189) = ( 0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 190) = ( -0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 191) = ( -0.0000000 -0.4714045 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 193) = ( 0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 194) = ( 0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 195) = ( 0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 196) = ( -0.0000000 -0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 201) = ( -0.0000000 0.4714045 -0.7071068), wk = 0.0092593 + k( 202) = ( -0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 203) = ( -0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 204) = ( -0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 206) = ( -0.0000000 0.2357023 -0.4714045), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 208) = ( -0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 209) = ( -0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 210) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 -0.2357023), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 214) = ( -0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 215) = ( -0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 216) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 24) = ( 0.0000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 25) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 30) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 31) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 36) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 55) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 60) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 61) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 66) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 67) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 72) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 91) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 96) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 97) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 102) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 103) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 108) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 113) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 114) = ( -0.5000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 115) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 119) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 120) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 121) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 125) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 126) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 131) = ( -0.5000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 132) = ( -0.5000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 133) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 134) = ( -0.5000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 135) = ( -0.5000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 136) = ( -0.5000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 137) = ( -0.5000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 138) = ( -0.5000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 139) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 140) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 141) = ( -0.5000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 142) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 143) = ( -0.5000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 144) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 145) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( -0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( -0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 149) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 150) = ( -0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 151) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( -0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 155) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 156) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 157) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 161) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 162) = ( -0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 163) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( -0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( -0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( -0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 167) = ( -0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 168) = ( -0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 169) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 170) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 171) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 172) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 173) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 174) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 175) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 176) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 177) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 178) = ( -0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 179) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 180) = ( -0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 181) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( -0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 185) = ( -0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 186) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 187) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 191) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 192) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 197) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 198) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 199) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( -0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 203) = ( -0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 204) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 205) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 206) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 207) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 208) = ( -0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 209) = ( -0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 210) = ( -0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 211) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 212) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 213) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 214) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 215) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 216) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.00 MB + + Dynamical RAM for wfc (w. buffer): 0.99 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for rhoin: 0.02 MB + + Dynamical RAM for rho*nmix: 0.15 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.01 MB + + Dynamical RAM for hpsi: 0.01 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 1.59 MB + + Estimated max dynamical RAM per process > 1.76 MB + + Estimated total dynamical RAM > 14.11 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 66 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2865 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -24.06023734 Ry + estimated scf accuracy < 0.10756238 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2864 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.34E-03, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.7 secs + + total energy = -24.06652297 Ry + estimated scf accuracy < 0.00374894 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2868 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.69E-05, avg # of iterations = 2.8 + + total cpu time spent up to now is 1.1 secs + + total energy = -24.06800309 Ry + estimated scf accuracy < 0.00008273 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2872 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.03E-06, avg # of iterations = 4.7 + + total cpu time spent up to now is 1.5 secs + + total energy = -24.06809222 Ry + estimated scf accuracy < 0.00001199 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2887 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.50E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 1.9 secs + + total energy = -24.06809567 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2887 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.05E-08, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.2 secs + + total energy = -24.06809595 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2888 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.81E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 2.7 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 3.0E-10 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2890 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.73E-12, avg # of iterations = 4.8 + + total cpu time spent up to now is 3.1 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 1.0E-10 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2888 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.26E-12, avg # of iterations = 1.5 + + total cpu time spent up to now is 3.4 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 3.2E-12 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2896 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 2.7 + + total cpu time spent up to now is 3.7 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 4.7E-13 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2895 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3565 13.3647 13.3728 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5527 10.5632 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3420 12.3533 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.4714-0.0000 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071-0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3590 -0.0252 10.5540 10.5601 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.7071-0.0000 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.7071 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.8250 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.9428 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3563 -0.0312 10.5558 10.5619 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.8250 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3376 8.3687 9.3871 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4460 2.8159 7.6804 10.4013 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1171 3.9829 11.0386 11.0447 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.4714 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.3536 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7110 2.4117 3.9797 8.6663 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.7071 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.8250 ( 608 PWs) bands (ev): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.7071 ( 606 PWs) bands (ev): + + -0.7096 2.4078 3.9783 8.6711 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4456 2.8115 7.6831 10.4031 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9786 11.0410 11.0471 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1333 9.5218 9.9332 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6141 12.3420 12.3486 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6641 8.5524 11.9865 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3797 1.3349 8.3720 9.3860 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.7071 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1301 9.5210 9.9381 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7932 10.7993 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3728 + +! total energy = -24.06809597 Ry + estimated scf accuracy < 2.3E-14 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150440 Ry + hartree contribution = 1.93107049 Ry + xc contribution = -8.67784738 Ry + ewald contribution = -25.57282348 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000065 -0.00053390 -0.00053392 + atom 2 type 1 force = 0.00000065 0.00053390 0.00053392 + The non-local contrib. to forces + atom 1 type 1 force = -0.00000036 -0.00034709 -0.00034712 + atom 2 type 1 force = 0.00000035 0.00034711 0.00034712 + The ionic contribution to forces + atom 1 type 1 force = -0.00000238 -0.00123788 -0.00123788 + atom 2 type 1 force = 0.00000238 0.00123788 0.00123788 + The local contribution to forces + atom 1 type 1 force = 0.00000206 0.00102609 0.00102609 + atom 2 type 1 force = -0.00000205 -0.00102609 -0.00102609 + The core correction contribution to forces + atom 1 type 1 force = 0.00000004 0.00002499 0.00002499 + atom 2 type 1 force = -0.00000004 -0.00002499 -0.00002499 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.001068 Total SCF correction = 0.000000 + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.12s CPU 0.17s WALL ( 1 calls) + electrons : 2.49s CPU 3.74s WALL ( 1 calls) + forces : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.11s CPU 0.16s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.10s CPU 0.15s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 2.22s CPU 3.31s WALL ( 11 calls) + sum_band : 0.26s CPU 0.41s WALL ( 11 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) + v_h : 0.00s CPU 0.00s WALL ( 12 calls) + v_xc : 0.01s CPU 0.01s WALL ( 13 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.07s WALL ( 5184 calls) + init_us_2:cp : 0.03s CPU 0.05s WALL ( 5184 calls) + cegterg : 2.12s CPU 3.17s WALL ( 2376 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 0.26s CPU 0.41s WALL ( 11 calls) + sum_band:buf : 0.00s CPU 0.01s WALL ( 2376 calls) + sum_band:ini : 0.02s CPU 0.04s WALL ( 2376 calls) + + Called by *egterg: + cdiaghg : 0.14s CPU 0.20s WALL ( 9146 calls) + cegterg:over : 0.11s CPU 0.16s WALL ( 6770 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 6770 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 5982 calls) + h_psi : 1.72s CPU 2.57s WALL ( 9362 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6770 calls) + + Called by h_psi: + h_psi:calbec : 0.12s CPU 0.18s WALL ( 9362 calls) + vloc_psi : 1.49s CPU 2.22s WALL ( 9362 calls) + add_vuspsi : 0.04s CPU 0.05s WALL ( 9362 calls) + + General routines + calbec : 0.10s CPU 0.15s WALL ( 10226 calls) + fft : 0.01s CPU 0.01s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 1.53s CPU 2.31s WALL ( 73730 calls) + + Parallel routines + + PWSCF : 2.67s CPU 4.02s WALL + + + This run was terminated on: 21:19:21 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/displacements/group_1/tmp/scf.save/C.upf b/4_epw/displacements/group_1/tmp/scf.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/4_epw/displacements/group_1/tmp/scf.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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".TRUE." + cell_filename: "phonopy_params.yaml" + frequency_conversion_factor: "3634.8737436340375" + eigenvectors: ".true." + dim: "6 6 6" + +physical_unit: + atomic_mass: "AMU" + length: "au" + force: "Ry/au" + force_constants: "Ry/au^2" + +space_group: + type: "Fd-3m" + number: 227 + Hall_symbol: "F 4d 2 3 -1d" + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.148353577393844, 0.148353577393844, 0.148353577393844 ] # a* + - [ 0.148353577393844, -0.148353577393844, 0.148353577393844 ] # b* + - [ 0.148353577393844, 0.148353577393844, -0.148353577393844 ] # c* + +unit_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +supercell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 diff --git a/4_epw/displacements/phonopy_params.yaml b/4_epw/displacements/phonopy_params.yaml new file mode 100644 index 0000000000000000000000000000000000000000..65096ac5dbd47cb7b4437ae79dcbcc20d4a73903 --- /dev/null +++ b/4_epw/displacements/phonopy_params.yaml @@ -0,0 +1,70 @@ +phonopy: + version: "2.38.2" + calculator: qe + frequency_unit_conversion_factor: 3634.873744 + symmetry_tolerance: 1.00000e-05 + +space_group: + type: "Fd-3m" + number: 227 + Hall_symbol: "F 4d 2 3 -1d" + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reciprocal_lattice: # without 2pi + - [ -0.148353577393844, 0.148353577393844, 0.148353577393844 ] # a* + - [ 0.148353577393844, -0.148353577393844, 0.148353577393844 ] # b* + - [ 0.148353577393844, 0.148353577393844, -0.148353577393844 ] # c* + +unit_cell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +supercell: + lattice: + - [ 0.000000000000000, 3.370326545430162, 3.370326545430162 ] # a + - [ 3.370326545430162, 0.000000000000000, 3.370326545430162 ] # b + - [ 3.370326545430162, 3.370326545430162, 0.000000000000000 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: C # 2 + coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] + mass: 12.010700 + reduced_to: 2 + +displacements: +- atom: 1 + displacement: + [ 0.0000000000000000, 0.0007071067811865, 0.0007071067811865 ] + forces: + - [ -0.0000006486129388, -0.0005339035377250, -0.0005339207172740 ] + - [ 0.0000006486129388, 0.0005339035377250, 0.0005339207172740 ] diff --git a/4_epw/displacements/qpoints.yaml b/4_epw/displacements/qpoints.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1dceca989718aadcf68ac071abeb5f16f846e7e7 --- /dev/null +++ b/4_epw/displacements/qpoints.yaml @@ -0,0 +1,16423 @@ +nqpoint: 216 +natom: 2 +reciprocal_lattice: +- [ -0.14835358, 0.14835358, 0.14835358 ] # a* +- [ 0.14835358, -0.14835358, 0.14835358 ] # b* +- [ 0.14835358, 0.14835358, -0.14835358 ] # c* +phonon: +- q-position: [ 0.0000000, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.0093947584, 0.0000000000, -0.7070443681, 0.0000000000, -0.1561143560, 0.0000000000, 0.0000000000, 0.0000000000, 0.6896581094, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.7070443681, 0.0000000000, -0.0093947584, 0.0000000000, -0.6896581094, 0.0000000000, 0.0000000000, 0.0000000000, -0.1561143560, 0.0000000000 ] + - [ -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.0093947584, 0.0000000000, -0.7070443681, 0.0000000000, 0.1561143560, 0.0000000000, -0.0000000000, 0.0000000000, -0.6896581094, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.7070443681, 0.0000000000, -0.0093947584, 0.0000000000, 0.6896581094, 0.0000000000, -0.0000000000, 0.0000000000, 0.1561143560, 0.0000000000 ] + band: + - # 1 + frequency: 0.0000000000 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 2 + frequency: 0.0000068571 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00939475843865, 0.00000000000000 ] + - [ -0.70704436813674, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00939475843865, 0.00000000000000 ] + - [ -0.70704436813674, 0.00000000000000 ] + - # 3 + frequency: 0.0000165842 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70704436813674, 0.00000000000000 ] + - [ -0.00939475843865, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70704436813674, 0.00000000000000 ] + - [ -0.00939475843865, 0.00000000000000 ] + - # 4 + frequency: 1288.8802243868 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15611435598515, 0.00000000000000 ] + - [ -0.68965810939577, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.15611435598515, 0.00000000000000 ] + - [ 0.68965810939577, 0.00000000000000 ] + - # 5 + frequency: 1288.8802243868 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1288.8802243868 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68965810939577, 0.00000000000000 ] + - [ -0.15611435598515, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68965810939576, 0.00000000000000 ] + - [ 0.15611435598515, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.0120504751, 0.0000000000, -0.1194046391, 0.0000000000, -0.6968481314, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1442577992, 0.0019737303, 0.6818625908, 0.0029825110, -0.1193314982, -0.0005451834, -0.0187074109, -0.0023326951, -0.7065252569, -0.0216021459, 0.0000000000, -0.0000000000 ] + - [ -0.6918684507, -0.0189373900, 0.1441879412, 0.0026233035, -0.0127421817, -0.0001220209, 0.7068522259, 0.0021265181, -0.0187751716, 0.0017034141, -0.0000000000, -0.0000000000 ] + - [ -0.0120482458, 0.0002317828, -0.1193825496, 0.0022966679, -0.6967192167, 0.0134034052, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7069759687, 0.0136007234 ] + - [ 0.1442690754, -0.0008013366, 0.6817938150, -0.0101332091, -0.1193199085, 0.0017501786, 0.0187488179, 0.0019724391, 0.7068100547, 0.0080086114, 0.0000000000, -0.0000000000 ] + - [ -0.6921047052, -0.0056262622, 0.1442117244, -0.0001505399, -0.0127421714, 0.0001230889, -0.7067623626, 0.0114697025, 0.0187389343, -0.0020642268, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.01205047514623, 0.00000000000000 ] + - [ 0.14425779923682, 0.00197373027479 ] + - [ -0.69186845068812, -0.01893738998182 ] + - # atom 2 + - [ -0.01204824584701, 0.00023178278573 ] + - [ 0.14426907538164, -0.00080133661677 ] + - [ -0.69210470520728, -0.00562626224437 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.11940463907151, 0.00000000000000 ] + - [ 0.68186259075928, 0.00298251100781 ] + - [ 0.14418794123720, 0.00262330347284 ] + - # atom 2 + - [ -0.11938254959663, 0.00229666793528 ] + - [ 0.68179381496268, -0.01013320914126 ] + - [ 0.14421172440917, -0.00015053991603 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.69684813138657, 0.00000000000000 ] + - [ -0.11933149824894, -0.00054518340643 ] + - [ -0.01274218170715, -0.00012202092997 ] + - # atom 2 + - [ -0.69671921671951, 0.01340340519060 ] + - [ -0.11931990854107, 0.00175017857149 ] + - [ -0.01274217143497, 0.00012308893978 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01870741092278, -0.00233269512939 ] + - [ 0.70685222587950, 0.00212651809370 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01874881793395, 0.00197243911954 ] + - [ -0.70676236263257, 0.01146970252594 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70652525687364, -0.02160214594989 ] + - [ -0.01877517164601, 0.00170341411981 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70681005471976, 0.00800861143058 ] + - [ 0.01873893427445, -0.00206422679434 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70697596870221, 0.01360072342076 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ -0.7015316451, 0.0000000000, -0.0776082236, 0.0000000000, -0.0427821763, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0239994964, 0.0001224521, -0.1615082658, 0.0209014658, 0.6865189752, -0.0399238605, -0.3264540844, 0.0101802842, 0.0000000000, 0.0000000000, -0.6258248080, 0.0408338386 ] + - [ 0.0850364495, 0.0067942923, -0.6819616139, -0.0488214045, -0.1573068853, -0.0228475653, -0.6271165717, 0.0069927212, -0.0000000000, -0.0000000000, 0.3262802047, -0.0147355147 ] + - [ -0.6888903998, 0.1325770193, -0.0762097627, 0.0146665757, -0.0420112631, 0.0080850714, -0.0000000000, 0.0000000000, -0.6943650748, 0.1336306210, -0.0000000000, 0.0000000000 ] + - [ -0.0235438964, 0.0046557241, -0.1546479628, 0.0510470253, 0.6666033503, -0.1689443441, 0.3186476541, -0.0716908636, 0.0000000000, -0.0000000000, 0.6068308915, -0.1583678053 ] + - [ 0.0847881363, -0.0093985158, -0.6788993890, 0.0809369636, -0.1587900789, 0.0072923433, 0.6144947483, -0.1253806082, 0.0000000000, -0.0000000000, -0.3176160500, 0.0761311510 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.70153164506054, 0.00000000000000 ] + - [ -0.02399949641838, 0.00012245207415 ] + - [ 0.08503644952744, 0.00679429227856 ] + - # atom 2 + - [ -0.68889039983513, 0.13257701926184 ] + - [ -0.02354389637132, 0.00465572405785 ] + - [ 0.08478813629094, -0.00939851584602 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.07760822361234, 0.00000000000000 ] + - [ -0.16150826580261, 0.02090146581077 ] + - [ -0.68196161394811, -0.04882140445967 ] + - # atom 2 + - [ -0.07620976269742, 0.01466657566936 ] + - [ -0.15464796283092, 0.05104702525955 ] + - [ -0.67889938898374, 0.08093696355579 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.04278217626984, 0.00000000000000 ] + - [ 0.68651897522498, -0.03992386050470 ] + - [ -0.15730688533306, -0.02284756527245 ] + - # atom 2 + - [ -0.04201126310389, 0.00808507135398 ] + - [ 0.66660335026460, -0.16894434408278 ] + - [ -0.15879007885027, 0.00729234329918 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.32645408435081, 0.01018028421607 ] + - [ -0.62711657167841, 0.00699272123503 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.31864765407745, -0.07169086362282 ] + - [ 0.61449474831845, -0.12538060820160 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.69436507482950, 0.13363062095574 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.62582480795378, 0.04083383858477 ] + - [ 0.32628020470344, -0.01473551474257 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.60683089147987, -0.15836780534469 ] + - [ -0.31761605000064, 0.07613115103582 ] + +- q-position: [ 0.0000000, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0073310265, 0.0000000000, 0.4332200804, -0.0000000000, 0.5588082122, 0.0000000000, 0.0302675247, 0.0000000000, 0.6829690117, 0.0000000000, -0.1806577039, 0.0000000000 ] + - [ 0.0807432337, -0.0004332786, 0.5546695359, 0.0000187172, -0.4310708155, -0.0000088265, -0.1031625769, 0.0317255612, -0.1743850562, -0.0052203085, -0.6765394595, -0.0144198376 ] + - [ -0.7024143773, 0.0063750325, 0.0682787791, -0.0002753954, -0.0437186127, 0.0001298680, 0.6908850143, 0.1005621472, -0.0533115717, -0.0165470811, -0.0857908180, -0.0457073027 ] + - [ 0.0051838185, -0.0051838185, 0.3063328566, -0.3063328566, 0.3951370762, -0.3951370762, -0.0214023720, 0.0214023720, -0.4829320195, 0.4829320195, 0.1277442875, -0.1277442875 ] + - [ 0.0567877139, -0.0574004623, 0.3922238252, -0.3921973551, -0.3048193381, 0.3048068556, 0.0505135982, -0.0953803171, 0.1270001713, -0.1196175402, 0.4885820045, -0.4681892747 ] + - [ -0.4921741407, 0.5011897981, 0.0480856537, -0.0484751217, -0.0308218969, 0.0310055580, -0.5596376549, 0.4174213024, 0.0493975271, -0.0259964206, 0.0929832129, -0.0283433255 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00733102646435, 0.00000000000000 ] + - [ 0.08074323374621, -0.00043327857835 ] + - [ -0.70241437733420, 0.00637503247568 ] + - # atom 2 + - [ 0.00518381852600, -0.00518381852600 ] + - [ 0.05678771389598, -0.05740046233777 ] + - [ -0.49217414072210, 0.50118979810977 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.43322008040846, -0.00000000000000 ] + - [ 0.55466953590758, 0.00001871722931 ] + - [ 0.06827877908966, -0.00027539543999 ] + - # atom 2 + - [ 0.30633285660301, -0.30633285660301 ] + - [ 0.39222382523761, -0.39219735507807 ] + - [ 0.04808565372231, -0.04847512168856 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.55880821216394, 0.00000000000000 ] + - [ -0.43107081550682, -0.00000882646811 ] + - [ -0.04371861265895, 0.00012986799637 ] + - # atom 2 + - [ 0.39513707620386, -0.39513707620386 ] + - [ -0.30481933807194, 0.30480685556103 ] + - [ -0.03082189693432, 0.03100555801610 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.03026752472562, 0.00000000000000 ] + - [ -0.10316257689017, 0.03172556116169 ] + - [ 0.69088501430110, 0.10056214724987 ] + - # atom 2 + - [ -0.02140237198322, 0.02140237198322 ] + - [ 0.05051359824934, -0.09538031711810 ] + - [ -0.55963765488354, 0.41742130238141 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68296901172083, 0.00000000000000 ] + - [ -0.17438505622487, -0.00522030851853 ] + - [ -0.05331157172792, -0.01654708111403 ] + - # atom 2 + - [ -0.48293201952807, 0.48293201952807 ] + - [ 0.12700017134755, -0.11961754024086 ] + - [ 0.04939752714910, -0.02599642061995 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.18065770389347, 0.00000000000000 ] + - [ -0.67653945954964, -0.01441983755324 ] + - [ -0.08579081804626, -0.04570730270010 ] + - # atom 2 + - [ 0.12774428749666, -0.12774428749666 ] + - [ 0.48858200450533, -0.46818927467033 ] + - [ 0.09298321289304, -0.02834332551506 ] + +- q-position: [ 0.0000000, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0327811518, 0.0000000000, 0.6608473798, 0.0000000000, 0.2494115808, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0276174037, 0.0925260960, 0.2459634456, 0.0052439273, -0.6553409763, -0.0260555167, -0.0965664812, -0.0175292354, 0.6999701180, 0.0202354777, 0.0000000000, 0.0000000000 ] + - [ 0.5541492164, -0.4272238788, -0.0130247837, 0.0508486009, -0.0383232222, -0.0785780426, -0.7000538326, 0.0170959665, -0.0966441272, 0.0170959665, -0.0000000000, -0.0000000000 ] + - [ 0.0061950554, -0.0321904520, 0.1248884158, -0.6489392445, 0.0471343583, -0.2449173103, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.1336306210, 0.6943650748 ] + - [ 0.0960780213, -0.0096339635, 0.0516321564, -0.2405402997, -0.1494338128, 0.6386080338, 0.0354627171, -0.0915136880, -0.1521527630, 0.6835328648, 0.0000000000, -0.0000000000 ] + - [ -0.3148011625, -0.6249014520, 0.0474708821, 0.0223995660, -0.0844045143, 0.0227828029, 0.1155098331, -0.6906700508, 0.0014761175, -0.0981334829, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.03278115180908, 0.00000000000000 ] + - [ 0.02761740367620, 0.09252609601022 ] + - [ 0.55414921638760, -0.42722387882042 ] + - # atom 2 + - [ 0.00619505538406, -0.03219045204278 ] + - [ 0.09607802129722, -0.00963396347908 ] + - [ -0.31480116245605, -0.62490145204959 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.66084737984671, 0.00000000000000 ] + - [ 0.24596344560832, 0.00524392727839 ] + - [ -0.01302478367686, 0.05084860087644 ] + - # atom 2 + - [ 0.12488841583121, -0.64893924449168 ] + - [ 0.05163215641187, -0.24054029968610 ] + - [ 0.04747088207197, 0.02239956598307 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.24941158079731, 0.00000000000000 ] + - [ -0.65534097634242, -0.02605551667197 ] + - [ -0.03832322216478, -0.07857804263675 ] + - # atom 2 + - [ 0.04713435834906, -0.24491731032908 ] + - [ -0.14943381282912, 0.63860803377802 ] + - [ -0.08440451430855, 0.02278280285771 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.09656648124862, -0.01752923542775 ] + - [ -0.70005383259686, 0.01709596651341 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03546271707390, -0.09151368800981 ] + - [ 0.11550983310886, -0.69067005079107 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69997011796849, 0.02023547765073 ] + - [ -0.09664412721109, 0.01709596651341 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.15215276296350, 0.68353286484788 ] + - [ 0.00147611745687, -0.09813348293357 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.13363062095574, 0.69436507482950 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0590533721, -0.0000000000, 0.6880449318, 0.0000000000, -0.1520094442, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2519600606, 0.0034930350, -0.1218355192, 0.0001415893, -0.6493504611, 0.0019978711, -0.0596337934, -0.0122451943, 0.0000000000, 0.0000000000, -0.7036590634, 0.0340262899 ] + - [ -0.6571744472, -0.0337397659, 0.1082240298, 0.0061495914, 0.2345553478, 0.0147276918, -0.7042883198, 0.0164872230, -0.0000000000, -0.0000000000, 0.0586029485, -0.0164872230 ] + - [ 0.0011358519, -0.0590424474, 0.0132340816, -0.6879176457, -0.0029237994, 0.1519813229, 0.0000000000, -0.0000000000, -0.0136007234, 0.7069759687, 0.0000000000, -0.0000000000 ] + - [ -0.0013538935, 0.2519806350, -0.0022018612, 0.1218157033, -0.0104923180, 0.6492687610, 0.0133899449, -0.0593872332, 0.0000000000, -0.0000000000, -0.0204855862, -0.7041833615 ] + - [ -0.0463738327, 0.6564039103, 0.0082300702, -0.1080857255, 0.0192364816, -0.2342286786, -0.0029376607, -0.7044751493, 0.0000000000, -0.0000000000, 0.0153569846, 0.0589092278 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.05905337210312, -0.00000000000000 ] + - [ -0.25196006064217, 0.00349303499455 ] + - [ -0.65717444715194, -0.03373976587825 ] + - # atom 2 + - [ 0.00113585190018, -0.05904244741887 ] + - [ -0.00135389353400, 0.25198063501900 ] + - [ -0.04637383268400, 0.65640391028175 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.68804493175726, 0.00000000000000 ] + - [ -0.12183551915407, 0.00014158926839 ] + - [ 0.10822402983559, 0.00614959138765 ] + - # atom 2 + - [ 0.01323408156571, -0.68791764565387 ] + - [ -0.00220186120411, 0.12181570334855 ] + - [ 0.00823007016835, -0.10808572548266 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.15200944420135, 0.00000000000000 ] + - [ -0.64935046106380, 0.00199787108891 ] + - [ 0.23455534783202, 0.01472769175185 ] + - # atom 2 + - [ -0.00292379943586, 0.15198132294221 ] + - [ -0.01049231795401, 0.64926876102013 ] + - [ 0.01923648155787, -0.23422867859895 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.05963379338575, -0.01224519434429 ] + - [ -0.70428831978007, 0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.01338994493587, -0.05938723324687 ] + - [ -0.00293766073631, -0.70447514934971 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.01360072342076, 0.70697596870221 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70365906339583, 0.03402628987715 ] + - [ 0.05860294851663, -0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02048558623518, -0.70418336153199 ] + - [ 0.01535698464189, 0.05890922780696 ] + +- q-position: [ 0.0000000, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.0120504751, 0.0000000000, -0.1194046391, 0.0000000000, -0.6968481314, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1442577992, 0.0019737303, 0.6818625908, 0.0029825110, -0.1193314982, -0.0005451834, -0.0187074109, -0.0023326951, -0.7065252569, -0.0216021459, 0.0000000000, -0.0000000000 ] + - [ -0.6918684507, -0.0189373900, 0.1441879412, 0.0026233035, -0.0127421817, -0.0001220209, 0.7068522259, 0.0021265181, -0.0187751716, 0.0017034141, -0.0000000000, -0.0000000000 ] + - [ -0.0120482458, 0.0002317828, -0.1193825496, 0.0022966679, -0.6967192167, 0.0134034052, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7069759687, 0.0136007234 ] + - [ 0.1442690754, -0.0008013366, 0.6817938150, -0.0101332091, -0.1193199085, 0.0017501786, 0.0187488179, 0.0019724391, 0.7068100547, 0.0080086114, 0.0000000000, -0.0000000000 ] + - [ -0.6921047052, -0.0056262622, 0.1442117244, -0.0001505399, -0.0127421714, 0.0001230889, -0.7067623626, 0.0114697025, 0.0187389343, -0.0020642268, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.01205047514623, 0.00000000000000 ] + - [ 0.14425779923682, 0.00197373027479 ] + - [ -0.69186845068812, -0.01893738998182 ] + - # atom 2 + - [ -0.01204824584701, 0.00023178278573 ] + - [ 0.14426907538164, -0.00080133661677 ] + - [ -0.69210470520728, -0.00562626224437 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.11940463907151, 0.00000000000000 ] + - [ 0.68186259075928, 0.00298251100781 ] + - [ 0.14418794123720, 0.00262330347284 ] + - # atom 2 + - [ -0.11938254959663, 0.00229666793528 ] + - [ 0.68179381496268, -0.01013320914126 ] + - [ 0.14421172440917, -0.00015053991603 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.69684813138657, 0.00000000000000 ] + - [ -0.11933149824894, -0.00054518340643 ] + - [ -0.01274218170715, -0.00012202092997 ] + - # atom 2 + - [ -0.69671921671951, 0.01340340519060 ] + - [ -0.11931990854107, 0.00175017857149 ] + - [ -0.01274217143497, 0.00012308893978 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01870741092278, -0.00233269512939 ] + - [ 0.70685222587950, 0.00212651809370 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.01874881793395, 0.00197243911954 ] + - [ -0.70676236263257, 0.01146970252594 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70652525687364, -0.02160214594989 ] + - [ -0.01877517164601, 0.00170341411981 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70681005471976, 0.00800861143058 ] + - [ 0.01873893427445, -0.00206422679434 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70697596870221, 0.01360072342076 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ -0.2371974298, 0.0000000000, -0.5523944620, 0.0000000000, -0.3722871709, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2336566985, -0.0000000000, -0.3010820969, -0.0000000000, 0.5956123892, 0.0000000000, 0.0000000000, -0.0000000000, 0.4535371489, 0.0000000000, -0.5424979765, -0.0000000000 ] + - [ -0.6238124129, -0.0000000000, 0.3228156273, 0.0000000000, -0.0815361530, -0.0000000000, -0.0000000000, -0.0000000000, -0.5424979765, -0.0000000000, -0.4535371489, 0.0000000000 ] + - [ -0.2371974298, 0.0000000000, -0.5523944620, 0.0000000000, -0.3722871709, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2336566985, -0.0000000000, -0.3010820969, -0.0000000000, 0.5956123892, 0.0000000000, 0.0000000000, -0.0000000000, -0.4535371489, -0.0000000000, 0.5424979765, -0.0000000000 ] + - [ -0.6238124129, 0.0000000000, 0.3228156273, -0.0000000000, -0.0815361530, 0.0000000000, 0.0000000000, -0.0000000000, 0.5424979765, -0.0000000000, 0.4535371489, -0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.23719742984912, 0.00000000000000 ] + - [ -0.23365669849563, -0.00000000000000 ] + - [ -0.62381241292643, -0.00000000000000 ] + - # atom 2 + - [ -0.23719742984912, 0.00000000000000 ] + - [ -0.23365669849563, -0.00000000000000 ] + - [ -0.62381241292643, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.55239446202598, 0.00000000000000 ] + - [ -0.30108209692780, -0.00000000000000 ] + - [ 0.32281562730540, 0.00000000000000 ] + - # atom 2 + - [ -0.55239446202598, 0.00000000000000 ] + - [ -0.30108209692780, -0.00000000000000 ] + - [ 0.32281562730540, -0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.37228717087216, 0.00000000000000 ] + - [ 0.59561238919089, 0.00000000000000 ] + - [ -0.08153615300175, -0.00000000000000 ] + - # atom 2 + - [ -0.37228717087216, 0.00000000000000 ] + - [ 0.59561238919089, 0.00000000000000 ] + - [ -0.08153615300175, 0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.45353714891162, 0.00000000000000 ] + - [ -0.54249797654656, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.45353714891162, -0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.54249797654656, -0.00000000000000 ] + - [ -0.45353714891163, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - [ 0.45353714891162, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0105749569, 0.0000000000, -0.5703942578, 0.0000000000, 0.4177781240, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ 0.1343408401, -0.0008120110, 0.4118315634, 0.0013735126, 0.5588749074, 0.0018958165, -0.1207769580, 0.0148939169, -0.6242305575, -0.0033598476, 0.3090521852, 0.0016634371 ] + - [ -0.6938372134, -0.0207357412, 0.0709580086, 0.0028685366, 0.1144419407, 0.0044412962, 0.6908510440, -0.0889715273, -0.1090577009, -0.0000000000, 0.0539937053, 0.0000000000 ] + - [ 0.0105478061, -0.0007572984, -0.5689297898, 0.0408473211, 0.4167054928, -0.0299181083, -0.0000000000, 0.0000000000, 0.3129321827, -0.0224675199, 0.6320674637, -0.0453804021 ] + - [ 0.1339377744, -0.0104304007, 0.4108725603, -0.0281222745, 0.5575757789, -0.0381314433, 0.1194002776, -0.0235048092, 0.6228684734, -0.0413514483, -0.3083778269, 0.0204728130 ] + - [ -0.6935407466, 0.0290048688, 0.0709812492, -0.0022203039, 0.1144661669, -0.0037655726, -0.6827058396, 0.1382166207, 0.1087776990, -0.0078098874, -0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.01057495690886, 0.00000000000000 ] + - [ 0.13434084008251, -0.00081201095069 ] + - [ -0.69383721336404, -0.02073574116680 ] + - # atom 2 + - [ 0.01054780606349, -0.00075729840303 ] + - [ 0.13393777442382, -0.01043040067552 ] + - [ -0.69354074660326, 0.02900486875536 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.57039425783802, 0.00000000000000 ] + - [ 0.41183156338526, 0.00137351257336 ] + - [ 0.07095800860927, 0.00286853664545 ] + - # atom 2 + - [ -0.56892978980968, 0.04084732110803 ] + - [ 0.41087256030801, -0.02812227450037 ] + - [ 0.07098124920526, -0.00222030392959 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.41777812402253, 0.00000000000000 ] + - [ 0.55887490735116, 0.00189581651164 ] + - [ 0.11444194069111, 0.00444129621342 ] + - # atom 2 + - [ 0.41670549277289, -0.02991810830730 ] + - [ 0.55757577890156, -0.03813144331562 ] + - [ 0.11446616689804, -0.00376557258236 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12077695802554, 0.01489391689380 ] + - [ 0.69085104398736, -0.08897152730642 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11940027761770, -0.02350480919210 ] + - [ -0.68270583959972, 0.13821662065792 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, -0.00335984759001 ] + - [ -0.10905770093898, -0.00000000000000 ] + - # atom 2 + - [ 0.31293218266329, -0.02246751985787 ] + - [ 0.62286847343343, -0.04135144826521 ] + - [ 0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, 0.00166343705394 ] + - [ 0.05399370533909, 0.00000000000000 ] + - # atom 2 + - [ 0.63206746373020, -0.04538040214340 ] + - [ -0.30837782687526, 0.02047281295821 ] + - [ -0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.0000000, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1374262019, 0.1324128267, 0.0000000000, 0.0000000000, -0.5553683079, 0.3938869444, 0.1088431890, 0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.2062635928, 0.0000000000, 0.6762991909, 0.0000000000, -0.0086449202, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2722499278, -0.0249735489, 0.0912713579, 0.0071186428, 0.6444822126, -0.0389594720, -0.2110793916, 0.1353106617, 0.0000000000, 0.0000000000, 0.6594778850, -0.0471745101 ] + - [ -0.6103729020, 0.1007797073, 0.1826531395, -0.0295989716, -0.2740959073, 0.0890030121, 0.6341688647, -0.1869929580, -0.0000000000, -0.0000000000, 0.2451177943, 0.0527328328 ] + - [ 0.0533849461, -0.1992353313, 0.1750391108, -0.6532548548, -0.0022374700, 0.0083503517, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0945860622, 0.2565096064, 0.0304988467, -0.0863189215, 0.1291723106, -0.6326054671, -0.0760686961, -0.2389080120, 0.0000000000, -0.0000000000, -0.1251183588, 0.6492163827 ] + - [ -0.0606304096, 0.6156586574, 0.0186837000, -0.1840901623, 0.0150290671, 0.2877919903, 0.0164863475, 0.6609574235, 0.0000000000, -0.0000000000, -0.1143771585, 0.2231173466 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.20626359279065, 0.00000000000000 ] + - [ -0.27224992780565, -0.02497354891009 ] + - [ -0.61037290204905, 0.10077970727268 ] + - # atom 2 + - [ 0.05338494612528, -0.19923533129971 ] + - [ -0.09458606220997, 0.25650960639119 ] + - [ -0.06063040964362, 0.61565865735827 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.67629919092397, 0.00000000000000 ] + - [ 0.09127135792991, 0.00711864284618 ] + - [ 0.18265313952812, -0.02959897163361 ] + - # atom 2 + - [ 0.17503911079787, -0.65325485481205 ] + - [ 0.03049884667779, -0.08631892148113 ] + - [ 0.01868370002495, -0.18409016229723 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.00864492016611, 0.00000000000000 ] + - [ 0.64448221259236, -0.03895947204942 ] + - [ -0.27409590725815, 0.08900301213635 ] + - # atom 2 + - [ -0.00223746998237, 0.00835035165465 ] + - [ 0.12917231061693, -0.63260546708054 ] + - [ 0.01502906705726, 0.28779199031314 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.21107939160870, 0.13531066170027 ] + - [ 0.63416886467820, -0.18699295799868 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.07606869613182, -0.23890801200561 ] + - [ 0.01648634747604, 0.66095742345119 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65947788504711, -0.04717451008889 ] + - [ 0.24511779429028, 0.05273283278885 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12511835883605, 0.64921638268801 ] + - [ -0.11437715853974, 0.22311734656015 ] + +- q-position: [ 0.0000000, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0278528045, 0.0000000000, -0.0764002953, 0.0000000000, -0.7024152733, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0224243934, 0.0279710844, 0.7021301317, 0.0052879628, -0.0754800888, -0.0016842957, 0.0025533697, 0.0074432583, 0.0000000000, 0.0000000000, -0.7070373721, 0.0060193523 ] + - [ -0.6853885142, -0.1678736756, -0.0118782473, -0.0317366940, 0.0284696171, 0.0101086148, 0.7070022229, -0.0092701152, -0.0000000000, -0.0000000000, 0.0023918293, -0.0074967288 ] + - [ 0.0000000000, 0.0278528045, -0.0000000000, 0.0764002953, -0.0000000000, 0.7024152733, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000 ] + - [ 0.0279710844, 0.0224243934, 0.0052879628, -0.7021301317, -0.0016842957, 0.0754800888, -0.0074432583, 0.0025533697, 0.0000000000, -0.0000000000, -0.0060193523, -0.7070373721 ] + - [ -0.1678736756, 0.6853885142, -0.0317366940, 0.0118782473, 0.0101086148, -0.0284696171, 0.0092701152, 0.7070022229, 0.0000000000, -0.0000000000, 0.0074967288, 0.0023918293 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.02785280445795, 0.00000000000000 ] + - [ -0.02242439339124, 0.02797108435405 ] + - [ -0.68538851415758, -0.16787367561886 ] + - # atom 2 + - [ 0.00000000000000, 0.02785280445795 ] + - [ 0.02797108435405, 0.02242439339124 ] + - [ -0.16787367561886, 0.68538851415758 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.07640029534251, 0.00000000000000 ] + - [ 0.70213013168307, 0.00528796275690 ] + - [ -0.01187824731004, -0.03173669398371 ] + - # atom 2 + - [ -0.00000000000000, 0.07640029534251 ] + - [ 0.00528796275690, -0.70213013168307 ] + - [ -0.03173669398371, 0.01187824731004 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.70241527329309, 0.00000000000000 ] + - [ -0.07548008877524, -0.00168429574977 ] + - [ 0.02846961708484, 0.01010861483822 ] + - # atom 2 + - [ -0.00000000000000, 0.70241527329309 ] + - [ -0.00168429574977, 0.07548008877524 ] + - [ 0.01010861483822, -0.02846961708484 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00255336966006, 0.00744325829513 ] + - [ 0.70700222289113, -0.00927011522789 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00744325829513, 0.00255336966006 ] + - [ 0.00927011522789, 0.70700222289113 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70703737214355, 0.00601935226340 ] + - [ 0.00239182931258, -0.00749672883386 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00601935226340, -0.70703737214355 ] + - [ 0.00749672883386, 0.00239182931258 ] + +- q-position: [ 0.0000000, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ -0.0147531686, 0.0000000000, -0.7068411595, 0.0000000000, 0.0125665928, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0065314480, 0.0223120972, -0.0126772118, 0.0002708139, -0.7053952985, 0.0414270240, 0.1180362066, -0.0160339440, -0.6959415338, 0.0384154674, 0.0000000000, 0.0000000000 ] + - [ -0.6984103786, -0.1070737952, 0.0144199478, 0.0026182637, -0.0088451500, 0.0215666084, -0.6968647805, 0.0137783991, -0.1189051801, -0.0071548292, -0.0000000000, -0.0000000000 ] + - [ -0.0144873239, 0.0027880868, -0.6941042395, 0.1335804232, 0.0123401492, -0.0023748628, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, -0.6943650748, 0.1336306210 ] + - [ 0.0106303446, 0.0206757168, -0.0123975958, 0.0026617018, -0.6848554605, 0.1739877111, -0.1128791233, 0.0380517668, 0.6761411786, -0.1692438276, 0.0000000000, -0.0000000000 ] + - [ -0.7060604223, 0.0268427757, 0.0146549130, -0.0001540301, -0.0046100590, 0.0228495652, 0.6817037571, -0.1452251841, 0.1181147046, -0.0154450640, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.01475316857794, 0.00000000000000 ] + - [ 0.00653144799514, 0.02231209718675 ] + - [ -0.69841037857601, -0.10707379520893 ] + - # atom 2 + - [ -0.01448732394619, 0.00278808679338 ] + - [ 0.01063034463503, 0.02067571683702 ] + - [ -0.70606042228264, 0.02684277573561 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.70684115949878, 0.00000000000000 ] + - [ -0.01267721175075, 0.00027081390100 ] + - [ 0.01441994784200, 0.00261826368250 ] + - # atom 2 + - [ -0.69410423951013, 0.13358042317513 ] + - [ -0.01239759579377, 0.00266170180085 ] + - [ 0.01465491300575, -0.00015403009750 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.01256659282901, 0.00000000000000 ] + - [ -0.70539529850256, 0.04142702401522 ] + - [ -0.00884515004816, 0.02156660838012 ] + - # atom 2 + - [ 0.01234014918571, -0.00237486281806 ] + - [ -0.68485546054727, 0.17398771113750 ] + - [ -0.00461005903501, 0.02284956524947 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.11803620664240, -0.01603394400152 ] + - [ -0.69686478048404, 0.01377839911437 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.11287912333497, 0.03805176676451 ] + - [ 0.68170375711649, -0.14522518409176 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69594153377072, 0.03841546738090 ] + - [ -0.11890518011148, -0.00715482923814 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.67614117857981, -0.16924382762729 ] + - [ 0.11811470457051, -0.01544506403332 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.69436507482950, 0.13363062095574 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0105749569, 0.0000000000, -0.5703942578, 0.0000000000, 0.4177781240, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ 0.1343408401, -0.0008120110, 0.4118315634, 0.0013735126, 0.5588749074, 0.0018958165, -0.1207769580, 0.0148939169, -0.6242305575, -0.0033598476, 0.3090521852, 0.0016634371 ] + - [ -0.6938372134, -0.0207357412, 0.0709580086, 0.0028685366, 0.1144419407, 0.0044412962, 0.6908510440, -0.0889715273, -0.1090577009, -0.0000000000, 0.0539937053, 0.0000000000 ] + - [ 0.0105478061, -0.0007572984, -0.5689297898, 0.0408473211, 0.4167054928, -0.0299181083, -0.0000000000, 0.0000000000, 0.3129321827, -0.0224675199, 0.6320674637, -0.0453804021 ] + - [ 0.1339377744, -0.0104304007, 0.4108725603, -0.0281222745, 0.5575757789, -0.0381314433, 0.1194002776, -0.0235048092, 0.6228684734, -0.0413514483, -0.3083778269, 0.0204728130 ] + - [ -0.6935407466, 0.0290048688, 0.0709812492, -0.0022203039, 0.1144661669, -0.0037655726, -0.6827058396, 0.1382166207, 0.1087776990, -0.0078098874, -0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.01057495690886, 0.00000000000000 ] + - [ 0.13434084008251, -0.00081201095069 ] + - [ -0.69383721336404, -0.02073574116680 ] + - # atom 2 + - [ 0.01054780606349, -0.00075729840303 ] + - [ 0.13393777442382, -0.01043040067552 ] + - [ -0.69354074660326, 0.02900486875536 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.57039425783802, 0.00000000000000 ] + - [ 0.41183156338526, 0.00137351257336 ] + - [ 0.07095800860927, 0.00286853664545 ] + - # atom 2 + - [ -0.56892978980968, 0.04084732110803 ] + - [ 0.41087256030801, -0.02812227450037 ] + - [ 0.07098124920526, -0.00222030392959 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.41777812402253, 0.00000000000000 ] + - [ 0.55887490735116, 0.00189581651164 ] + - [ 0.11444194069111, 0.00444129621342 ] + - # atom 2 + - [ 0.41670549277289, -0.02991810830730 ] + - [ 0.55757577890156, -0.03813144331562 ] + - [ 0.11446616689804, -0.00376557258236 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12077695802554, 0.01489391689380 ] + - [ 0.69085104398736, -0.08897152730642 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11940027761770, -0.02350480919210 ] + - [ -0.68270583959972, 0.13821662065792 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, -0.00335984759001 ] + - [ -0.10905770093898, -0.00000000000000 ] + - # atom 2 + - [ 0.31293218266329, -0.02246751985787 ] + - [ 0.62286847343343, -0.04135144826521 ] + - [ 0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, 0.00166343705394 ] + - [ 0.05399370533909, 0.00000000000000 ] + - # atom 2 + - [ 0.63206746373020, -0.04538040214340 ] + - [ -0.30837782687526, 0.02047281295821 ] + - [ -0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.0000000, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, 0.2364001912, 0.0000000000, -0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, -0.6664194997, 0.0000000000, -0.2364001912, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, -0.2364001912, 0.0000000000, 0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, 0.6664194997, 0.0000000000, 0.2364001912, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # atom 2 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # atom 2 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # atom 2 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.0287909939, -0.0270260325, 0.0000000000, 0.0000000000, -0.7058965495, 0.0122773633, 0.0308845643, 0.0175564252, -0.7061220137, 0.0113849603, 0.0000000000, 0.0000000000 ] + - [ -0.7053877206, 0.0294760220, -0.0000000000, 0.0000000000, 0.0271428842, -0.0286808577, 0.7060646558, -0.0145126660, 0.0302200914, -0.0186770034, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.6830127019, -0.1830127019 ] + - [ -0.0348048165, -0.0186534852, 0.0000000000, -0.0000000000, -0.6786660924, 0.1945584932, -0.0343761355, -0.0089646911, 0.6791148450, -0.1937548525, -0.0000000000, 0.0000000000 ] + - [ -0.6737232610, 0.2110394271, 0.0000000000, -0.0000000000, 0.0187948607, -0.0347286765, -0.6782499317, 0.1967611389, -0.0243564025, 0.0258621351, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02879099385932, -0.02702603247416 ] + - [ -0.70538772059781, 0.02947602196910 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03480481645113, -0.01865348521068 ] + - [ -0.67372326101303, 0.21103942714874 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70589654949714, 0.01227736328906 ] + - [ 0.02714288419443, -0.02868085766342 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.67866609240467, 0.19455849316201 ] + - [ 0.01879486065019, -0.03472867650576 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03088456426944, 0.01755642521050 ] + - [ 0.70606465578598, -0.01451266596945 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03437613546994, -0.00896469109550 ] + - [ -0.67824993170537, 0.19676113885972 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70612201374989, 0.01138496032101 ] + - [ 0.03022009135465, -0.01867700336784 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.67911484503335, -0.19375485253031 ] + - [ -0.02435640253522, 0.02586213509802 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0079408955, 0.0000000000, 0.2293803513, 0.0000000000, -0.6688210498, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1668412374, 0.1197063436, 0.6404663978, -0.0154826638, 0.2176748751, -0.0038886983, -0.2049316127, -0.0096095348, -0.6765977714, 0.0112315043, 0.0000000000, 0.0000000000 ] + - [ 0.6179082587, -0.2756097219, 0.1888836305, 0.0356470054, 0.0721163583, 0.0089532688, -0.6765243807, 0.0150151002, 0.2044048077, -0.0175494618, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0079408955, 0.0000000000, -0.2293803513, -0.0000000000, 0.6688210498, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1197063436, 0.1668412374, -0.0154826638, -0.6404663978, -0.0038886983, -0.2176748751, 0.0096095348, -0.2049316127, -0.0112315043, -0.6765977714, 0.0000000000, -0.0000000000 ] + - [ -0.2756097219, -0.6179082587, 0.0356470054, -0.1888836305, 0.0089532688, -0.0721163583, -0.0150151002, -0.6765243807, 0.0175494618, 0.2044048077, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.00794089553789, 0.00000000000000 ] + - [ -0.16684123737984, 0.11970634363579 ] + - [ 0.61790825870587, -0.27560972189684 ] + - # atom 2 + - [ 0.00000000000000, -0.00794089553789 ] + - [ 0.11970634363579, 0.16684123737984 ] + - [ -0.27560972189684, -0.61790825870587 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.22938035129723, 0.00000000000000 ] + - [ 0.64046639778641, -0.01548266384872 ] + - [ 0.18888363050216, 0.03564700539641 ] + - # atom 2 + - [ 0.00000000000000, -0.22938035129723 ] + - [ -0.01548266384872, -0.64046639778641 ] + - [ 0.03564700539641, -0.18888363050216 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.66882104977103, 0.00000000000000 ] + - [ 0.21767487511153, -0.00388869833492 ] + - [ 0.07211635828414, 0.00895326875816 ] + - # atom 2 + - [ -0.00000000000000, 0.66882104977103 ] + - [ -0.00388869833492, -0.21767487511153 ] + - [ 0.00895326875816, -0.07211635828414 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.20493161266378, -0.00960953477308 ] + - [ -0.67652438074127, 0.01501510023630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00960953477308, -0.20493161266378 ] + - [ -0.01501510023630, -0.67652438074127 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67659777141415, 0.01123150434599 ] + - [ 0.20440480771630, -0.01754946181495 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01123150434599, -0.67659777141415 ] + - [ 0.01754946181495, 0.20440480771630 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0279680385, 0.0000000000, 0.1701728400, 0.0000000000, -0.6857543243, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2372580850, -0.1486079364, 0.6209215429, 0.0946541658, 0.1637607255, 0.0174279553, -0.2293392338, 0.0231337804, -0.6684782075, -0.0022869560, 0.0000000000, 0.0000000000 ] + - [ 0.3990405689, 0.5114769746, 0.0085784445, -0.2765224065, 0.0184033841, -0.0477599548, 0.6674230157, -0.0376146530, -0.2302413738, -0.0109802438, -0.0000000000, 0.0000000000 ] + - [ -0.0072386610, -0.0270150507, -0.0440439720, -0.1643743411, 0.1774862794, 0.6623878124, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.1830127019, 0.6830127019 ] + - [ -0.2049511547, -0.1907111477, -0.0692774175, -0.6242624552, -0.0255502824, -0.1626914008, -0.0817028775, -0.2155372259, -0.1708058615, -0.6462922727, -0.0000000000, -0.0000000000 ] + - [ 0.3907695203, -0.5178235734, -0.2693203988, 0.0632831241, -0.0508957201, -0.0054151181, 0.2090747524, 0.6349457394, -0.0489847514, -0.2252379854, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.02796803850131, 0.00000000000000 ] + - [ 0.23725808504831, -0.14860793635218 ] + - [ 0.39904056890652, 0.51147697457608 ] + - # atom 2 + - [ -0.00723866101827, -0.02701505069907 ] + - [ -0.20495115472895, -0.19071114766294 ] + - [ 0.39076952029423, -0.51782357339519 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.17017284003635, 0.00000000000000 ] + - [ 0.62092154286153, 0.09465416583231 ] + - [ 0.00857844449562, -0.27652240651536 ] + - # atom 2 + - [ -0.04404397196042, -0.16437434112411 ] + - [ -0.06927741746308, -0.62426245516497 ] + - [ -0.26932039881368, 0.06328312411576 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.68575432432931, 0.00000000000000 ] + - [ 0.16376072546930, 0.01742795533538 ] + - [ 0.01840338414201, -0.04775995479862 ] + - # atom 2 + - [ 0.17748627939714, 0.66238781235928 ] + - [ -0.02555028243323, -0.16269140082065 ] + - [ -0.05089572011267, -0.00541511813882 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22933923379034, 0.02313378044994 ] + - [ 0.66742301573204, -0.03761465296529 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08170287749023, -0.21553722593386 ] + - [ 0.20907475235662, 0.63494573939319 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66847820748229, -0.00228695601617 ] + - [ -0.23024137377703, -0.01098024383683 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.17080586145213, -0.64629227269104 ] + - [ -0.04898475140288, -0.22523798543640 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0073310265, 0.0000000000, 0.4332200804, -0.0000000000, 0.5588082122, 0.0000000000, 0.0302675247, 0.0000000000, 0.6829690117, 0.0000000000, -0.1806577039, 0.0000000000 ] + - [ 0.0807432337, -0.0004332786, 0.5546695359, 0.0000187172, -0.4310708155, -0.0000088265, -0.1031625769, 0.0317255612, -0.1743850562, -0.0052203085, -0.6765394595, -0.0144198376 ] + - [ -0.7024143773, 0.0063750325, 0.0682787791, -0.0002753954, -0.0437186127, 0.0001298680, 0.6908850143, 0.1005621472, -0.0533115717, -0.0165470811, -0.0857908180, -0.0457073027 ] + - [ 0.0051838185, -0.0051838185, 0.3063328566, -0.3063328566, 0.3951370762, -0.3951370762, -0.0214023720, 0.0214023720, -0.4829320195, 0.4829320195, 0.1277442875, -0.1277442875 ] + - [ 0.0567877139, -0.0574004623, 0.3922238252, -0.3921973551, -0.3048193381, 0.3048068556, 0.0505135982, -0.0953803171, 0.1270001713, -0.1196175402, 0.4885820045, -0.4681892747 ] + - [ -0.4921741407, 0.5011897981, 0.0480856537, -0.0484751217, -0.0308218969, 0.0310055580, -0.5596376549, 0.4174213024, 0.0493975271, -0.0259964206, 0.0929832129, -0.0283433255 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00733102646435, 0.00000000000000 ] + - [ 0.08074323374621, -0.00043327857835 ] + - [ -0.70241437733420, 0.00637503247568 ] + - # atom 2 + - [ 0.00518381852600, -0.00518381852600 ] + - [ 0.05678771389598, -0.05740046233777 ] + - [ -0.49217414072210, 0.50118979810977 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.43322008040846, -0.00000000000000 ] + - [ 0.55466953590758, 0.00001871722931 ] + - [ 0.06827877908966, -0.00027539543999 ] + - # atom 2 + - [ 0.30633285660301, -0.30633285660301 ] + - [ 0.39222382523761, -0.39219735507807 ] + - [ 0.04808565372231, -0.04847512168856 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.55880821216394, 0.00000000000000 ] + - [ -0.43107081550682, -0.00000882646811 ] + - [ -0.04371861265895, 0.00012986799637 ] + - # atom 2 + - [ 0.39513707620386, -0.39513707620386 ] + - [ -0.30481933807194, 0.30480685556103 ] + - [ -0.03082189693432, 0.03100555801610 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.03026752472562, 0.00000000000000 ] + - [ -0.10316257689017, 0.03172556116169 ] + - [ 0.69088501430110, 0.10056214724987 ] + - # atom 2 + - [ -0.02140237198322, 0.02140237198322 ] + - [ 0.05051359824934, -0.09538031711810 ] + - [ -0.55963765488354, 0.41742130238141 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68296901172083, 0.00000000000000 ] + - [ -0.17438505622487, -0.00522030851853 ] + - [ -0.05331157172792, -0.01654708111403 ] + - # atom 2 + - [ -0.48293201952807, 0.48293201952807 ] + - [ 0.12700017134755, -0.11961754024086 ] + - [ 0.04939752714910, -0.02599642061995 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.18065770389347, 0.00000000000000 ] + - [ -0.67653945954964, -0.01441983755324 ] + - [ -0.08579081804626, -0.04570730270010 ] + - # atom 2 + - [ 0.12774428749666, -0.12774428749666 ] + - [ 0.48858200450533, -0.46818927467033 ] + - [ 0.09298321289304, -0.02834332551506 ] + +- q-position: [ 0.0000000, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1374262019, 0.1324128267, 0.0000000000, 0.0000000000, -0.5553683079, 0.3938869444, 0.1088431890, 0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.0287909939, -0.0270260325, 0.0000000000, 0.0000000000, -0.7058965495, 0.0122773633, 0.0308845643, 0.0175564252, -0.7061220137, 0.0113849603, 0.0000000000, 0.0000000000 ] + - [ -0.7053877206, 0.0294760220, -0.0000000000, 0.0000000000, 0.0271428842, -0.0286808577, 0.7060646558, -0.0145126660, 0.0302200914, -0.0186770034, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.6830127019, -0.1830127019 ] + - [ -0.0348048165, -0.0186534852, 0.0000000000, -0.0000000000, -0.6786660924, 0.1945584932, -0.0343761355, -0.0089646911, 0.6791148450, -0.1937548525, -0.0000000000, 0.0000000000 ] + - [ -0.6737232610, 0.2110394271, 0.0000000000, -0.0000000000, 0.0187948607, -0.0347286765, -0.6782499317, 0.1967611389, -0.0243564025, 0.0258621351, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02879099385932, -0.02702603247416 ] + - [ -0.70538772059781, 0.02947602196910 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03480481645113, -0.01865348521068 ] + - [ -0.67372326101303, 0.21103942714874 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70589654949714, 0.01227736328906 ] + - [ 0.02714288419443, -0.02868085766342 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.67866609240467, 0.19455849316201 ] + - [ 0.01879486065019, -0.03472867650576 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03088456426944, 0.01755642521050 ] + - [ 0.70606465578598, -0.01451266596945 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03437613546994, -0.00896469109550 ] + - [ -0.67824993170537, 0.19676113885972 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70612201374989, 0.01138496032101 ] + - [ 0.03022009135465, -0.01867700336784 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.67911484503335, -0.19375485253031 ] + - [ -0.02435640253522, 0.02586213509802 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0745988822, 0.0000000000, 0.1030344108, 0.0000000000, 0.4618685827, 0.0000000000, 0.0000000000, 0.0000000000, -0.2076847890, 0.0000000000, -0.8528560006, 0.0000000000 ] + - [ -0.4709626250, 0.0000000000, -0.7487737428, 0.0000000000, 0.3279593598, 0.0000000000, 0.0000000000, 0.0000000000, 0.3298387101, 0.0000000000, -0.0343681759, 0.0000000000 ] + - [ 0.0703214662, 0.0000000000, 0.1472735055, 0.0000000000, 0.7855634035, 0.0000000000, 0.0000000000, 0.0000000000, -0.2921148334, 0.0000000000, 0.5205040530, 0.0000000000 ] + - [ 0.5807674915, 0.0000000000, 0.0771271010, 0.0000000000, 0.2270441102, 0.0000000000, 0.0000000000, 0.0000000000, 0.7779273742, 0.0000000000, -0.0063642515, 0.0000000000 ] + - [ -0.6560436150, 0.0000000000, 0.6333117062, 0.0000000000, 0.1022799187, 0.0000000000, 0.0000000000, 0.0000000000, 0.3969526148, 0.0000000000, -0.0221471863, 0.0000000000 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07459888217525, 0.00000000000000 ] + - [ -0.47096262503207, 0.00000000000000 ] + - # atom 2 + - [ 0.07032146622914, 0.00000000000000 ] + - [ 0.58076749149220, 0.00000000000000 ] + - [ -0.65604361502445, 0.00000000000000 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10303441082634, 0.00000000000000 ] + - [ -0.74877374278907, 0.00000000000000 ] + - # atom 2 + - [ 0.14727350547113, 0.00000000000000 ] + - [ 0.07712710100913, 0.00000000000000 ] + - [ 0.63331170616963, 0.00000000000000 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.46186858265637, 0.00000000000000 ] + - [ 0.32795935984174, 0.00000000000000 ] + - # atom 2 + - [ 0.78556340349723, 0.00000000000000 ] + - [ 0.22704411015854, 0.00000000000000 ] + - [ 0.10227991872973, 0.00000000000000 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.20768478898404, 0.00000000000000 ] + - [ 0.32983871014792, 0.00000000000000 ] + - # atom 2 + - [ -0.29211483337181, 0.00000000000000 ] + - [ 0.77792737415556, 0.00000000000000 ] + - [ 0.39695261477438, 0.00000000000000 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.85285600059068, 0.00000000000000 ] + - [ -0.03436817587114, 0.00000000000000 ] + - # atom 2 + - [ 0.52050405299444, 0.00000000000000 ] + - [ -0.00636425153013, 0.00000000000000 ] + - [ -0.02214718633568, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1403976499, 0.0345695123, -0.6915350794, -0.0295412019, 0.0000000000, 0.0000000000, 0.3944232397, -0.0334881255, 0.5856927223, -0.0165193375, 0.0000000000, 0.0000000000 ] + - [ -0.6912547643, -0.0355006972, 0.1365328812, 0.0475954162, -0.0000000000, 0.0000000000, -0.5854581484, 0.0234010656, 0.3957880871, 0.0065526080, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019 ] + - [ 0.1445609642, 0.0029460010, 0.6603257673, 0.2075170588, -0.0000000000, -0.0000000000, 0.3896509584, 0.0697372010, 0.5700112459, 0.1356319764, 0.0000000000, 0.0000000000 ] + - [ 0.6585125728, 0.2132009383, -0.1195620359, -0.0813109517, -0.0000000000, -0.0000000000, -0.5715657872, -0.1289240253, 0.3806059953, 0.1087668281, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14039764994059, 0.03456951229631 ] + - [ -0.69125476432761, -0.03550069724858 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14456096419010, 0.00294600096311 ] + - [ 0.65851257284694, 0.21320093834986 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69153507944275, -0.02954120191977 ] + - [ 0.13653288117532, 0.04759541624161 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66032576734645, 0.20751705879054 ] + - [ -0.11956203588195, -0.08131095169170 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.39442323971003, -0.03348812545872 ] + - [ -0.58545814842602, 0.02340106560568 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.38965095837798, 0.06973720101361 ] + - [ -0.57156578723045, -0.12892402529220 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.58569272226884, -0.01651933749335 ] + - [ 0.39578808711004, 0.00655260802076 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.57001124586471, 0.13563197638340 ] + - [ 0.38060599532621, 0.10876682808577 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2253290056, 0.0943313295, 0.0000000000, 0.0000000000, -0.5847239474, -0.3137297322, 0.0575181214, -0.0248448586, 0.0000000000, 0.0000000000, 0.6924309921, 0.1288942195 ] + - [ -0.5865546148, -0.3102936083, -0.0000000000, 0.0000000000, 0.0474017352, 0.2396343798, -0.7032613053, 0.0387031676, 0.0000000000, 0.0000000000, 0.0538420951, 0.0320410688 ] + - [ 0.0000000000, -0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + - [ 0.2423063078, 0.0309711751, -0.0000000000, -0.0000000000, 0.3495209266, 0.5640598917, 0.0622345837, 0.0072427820, 0.0000000000, 0.0000000000, 0.5352157198, 0.4578411646 ] + - [ 0.3528243930, 0.5619994548, -0.0000000000, -0.0000000000, 0.0787660831, -0.2312303282, -0.6283937397, -0.3181127263, 0.0000000000, 0.0000000000, 0.0306080878, 0.0546694271 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22532900564070, 0.09433132945163 ] + - [ -0.58655461482132, -0.31029360826912 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.24230630782016, 0.03097117514235 ] + - [ 0.35282439300800, 0.56199945480347 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, 0.35355339059295 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58472394739072, -0.31372973217194 ] + - [ 0.04740173519804, 0.23963437983594 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.34952092655580, 0.56405989167856 ] + - [ 0.07876608305288, -0.23123032815711 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.05751812143813, -0.02484485861575 ] + - [ -0.70326130529282, 0.03870316762788 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.06223458365126, 0.00724278200436 ] + - [ -0.62839373969629, -0.31811272627341 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, -0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69243099214329, 0.12889421952146 ] + - [ 0.05384209511239, 0.03204106876052 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.53521571980327, 0.45784116457792 ] + - [ 0.03060808778008, 0.05466942706720 ] + +- q-position: [ 0.0000000, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0327811518, 0.0000000000, 0.6608473798, 0.0000000000, 0.2494115808, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0276174037, 0.0925260960, 0.2459634456, 0.0052439273, -0.6553409763, -0.0260555167, -0.0965664812, -0.0175292354, 0.6999701180, 0.0202354777, 0.0000000000, 0.0000000000 ] + - [ 0.5541492164, -0.4272238788, -0.0130247837, 0.0508486009, -0.0383232222, -0.0785780426, -0.7000538326, 0.0170959665, -0.0966441272, 0.0170959665, -0.0000000000, -0.0000000000 ] + - [ 0.0061950554, -0.0321904520, 0.1248884158, -0.6489392445, 0.0471343583, -0.2449173103, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.1336306210, 0.6943650748 ] + - [ 0.0960780213, -0.0096339635, 0.0516321564, -0.2405402997, -0.1494338128, 0.6386080338, 0.0354627171, -0.0915136880, -0.1521527630, 0.6835328648, 0.0000000000, -0.0000000000 ] + - [ -0.3148011625, -0.6249014520, 0.0474708821, 0.0223995660, -0.0844045143, 0.0227828029, 0.1155098331, -0.6906700508, 0.0014761175, -0.0981334829, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.03278115180908, 0.00000000000000 ] + - [ 0.02761740367620, 0.09252609601022 ] + - [ 0.55414921638760, -0.42722387882042 ] + - # atom 2 + - [ 0.00619505538406, -0.03219045204278 ] + - [ 0.09607802129722, -0.00963396347908 ] + - [ -0.31480116245605, -0.62490145204959 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.66084737984671, 0.00000000000000 ] + - [ 0.24596344560832, 0.00524392727839 ] + - [ -0.01302478367686, 0.05084860087644 ] + - # atom 2 + - [ 0.12488841583121, -0.64893924449168 ] + - [ 0.05163215641187, -0.24054029968610 ] + - [ 0.04747088207197, 0.02239956598307 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.24941158079731, 0.00000000000000 ] + - [ -0.65534097634242, -0.02605551667197 ] + - [ -0.03832322216478, -0.07857804263675 ] + - # atom 2 + - [ 0.04713435834906, -0.24491731032908 ] + - [ -0.14943381282912, 0.63860803377802 ] + - [ -0.08440451430855, 0.02278280285771 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.09656648124862, -0.01752923542775 ] + - [ -0.70005383259686, 0.01709596651341 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03546271707390, -0.09151368800981 ] + - [ 0.11550983310886, -0.69067005079107 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69997011796849, 0.02023547765073 ] + - [ -0.09664412721109, 0.01709596651341 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.15215276296350, 0.68353286484788 ] + - [ 0.00147611745687, -0.09813348293357 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.13363062095574, 0.69436507482950 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.2062635928, 0.0000000000, 0.6762991909, 0.0000000000, -0.0086449202, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2722499278, -0.0249735489, 0.0912713579, 0.0071186428, 0.6444822126, -0.0389594720, -0.2110793916, 0.1353106617, 0.0000000000, 0.0000000000, 0.6594778850, -0.0471745101 ] + - [ -0.6103729020, 0.1007797073, 0.1826531395, -0.0295989716, -0.2740959073, 0.0890030121, 0.6341688647, -0.1869929580, -0.0000000000, -0.0000000000, 0.2451177943, 0.0527328328 ] + - [ 0.0533849461, -0.1992353313, 0.1750391108, -0.6532548548, -0.0022374700, 0.0083503517, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0945860622, 0.2565096064, 0.0304988467, -0.0863189215, 0.1291723106, -0.6326054671, -0.0760686961, -0.2389080120, 0.0000000000, -0.0000000000, -0.1251183588, 0.6492163827 ] + - [ -0.0606304096, 0.6156586574, 0.0186837000, -0.1840901623, 0.0150290671, 0.2877919903, 0.0164863475, 0.6609574235, 0.0000000000, -0.0000000000, -0.1143771585, 0.2231173466 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.20626359279065, 0.00000000000000 ] + - [ -0.27224992780565, -0.02497354891009 ] + - [ -0.61037290204905, 0.10077970727268 ] + - # atom 2 + - [ 0.05338494612528, -0.19923533129971 ] + - [ -0.09458606220997, 0.25650960639119 ] + - [ -0.06063040964362, 0.61565865735827 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.67629919092397, 0.00000000000000 ] + - [ 0.09127135792991, 0.00711864284618 ] + - [ 0.18265313952812, -0.02959897163361 ] + - # atom 2 + - [ 0.17503911079787, -0.65325485481205 ] + - [ 0.03049884667779, -0.08631892148113 ] + - [ 0.01868370002495, -0.18409016229723 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.00864492016611, 0.00000000000000 ] + - [ 0.64448221259236, -0.03895947204942 ] + - [ -0.27409590725815, 0.08900301213635 ] + - # atom 2 + - [ -0.00223746998237, 0.00835035165465 ] + - [ 0.12917231061693, -0.63260546708054 ] + - [ 0.01502906705726, 0.28779199031314 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.21107939160870, 0.13531066170027 ] + - [ 0.63416886467820, -0.18699295799868 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.07606869613182, -0.23890801200561 ] + - [ 0.01648634747604, 0.66095742345119 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65947788504711, -0.04717451008889 ] + - [ 0.24511779429028, 0.05273283278885 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12511835883605, 0.64921638268801 ] + - [ -0.11437715853974, 0.22311734656015 ] + +- q-position: [ 0.0000000, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0079408955, 0.0000000000, 0.2293803513, 0.0000000000, -0.6688210498, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1668412374, 0.1197063436, 0.6404663978, -0.0154826638, 0.2176748751, -0.0038886983, -0.2049316127, -0.0096095348, -0.6765977714, 0.0112315043, 0.0000000000, -0.0000000000 ] + - [ 0.6179082587, -0.2756097219, 0.1888836305, 0.0356470054, 0.0721163583, 0.0089532688, -0.6765243807, 0.0150151002, 0.2044048077, -0.0175494618, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0079408955, 0.0000000000, -0.2293803513, -0.0000000000, 0.6688210498, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1197063436, 0.1668412374, -0.0154826638, -0.6404663978, -0.0038886983, -0.2176748751, 0.0096095348, -0.2049316127, -0.0112315043, -0.6765977714, 0.0000000000, -0.0000000000 ] + - [ -0.2756097219, -0.6179082587, 0.0356470054, -0.1888836305, 0.0089532688, -0.0721163583, -0.0150151002, -0.6765243807, 0.0175494618, 0.2044048077, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.00794089553789, 0.00000000000000 ] + - [ -0.16684123737984, 0.11970634363579 ] + - [ 0.61790825870587, -0.27560972189684 ] + - # atom 2 + - [ 0.00000000000000, -0.00794089553789 ] + - [ 0.11970634363579, 0.16684123737984 ] + - [ -0.27560972189684, -0.61790825870587 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.22938035129723, 0.00000000000000 ] + - [ 0.64046639778641, -0.01548266384872 ] + - [ 0.18888363050216, 0.03564700539641 ] + - # atom 2 + - [ 0.00000000000000, -0.22938035129723 ] + - [ -0.01548266384872, -0.64046639778641 ] + - [ 0.03564700539641, -0.18888363050216 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.66882104977103, 0.00000000000000 ] + - [ 0.21767487511153, -0.00388869833492 ] + - [ 0.07211635828414, 0.00895326875816 ] + - # atom 2 + - [ -0.00000000000000, 0.66882104977103 ] + - [ -0.00388869833492, -0.21767487511153 ] + - [ 0.00895326875816, -0.07211635828414 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.20493161266378, -0.00960953477308 ] + - [ -0.67652438074127, 0.01501510023630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00960953477308, -0.20493161266378 ] + - [ -0.01501510023630, -0.67652438074127 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67659777141415, 0.01123150434599 ] + - [ 0.20440480771630, -0.01754946181495 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01123150434599, -0.67659777141415 ] + - [ 0.01754946181495, 0.20440480771630 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1403976499, 0.0345695123, -0.6915350794, -0.0295412019, 0.0000000000, 0.0000000000, 0.3944232397, -0.0334881255, 0.5856927223, -0.0165193375, 0.0000000000, 0.0000000000 ] + - [ -0.6912547643, -0.0355006972, 0.1365328812, 0.0475954162, -0.0000000000, 0.0000000000, -0.5854581484, 0.0234010656, 0.3957880871, 0.0065526080, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019 ] + - [ 0.1445609642, 0.0029460010, 0.6603257673, 0.2075170588, -0.0000000000, -0.0000000000, 0.3896509584, 0.0697372010, 0.5700112459, 0.1356319764, 0.0000000000, 0.0000000000 ] + - [ 0.6585125728, 0.2132009383, -0.1195620359, -0.0813109517, -0.0000000000, -0.0000000000, -0.5715657872, -0.1289240253, 0.3806059953, 0.1087668281, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14039764994059, 0.03456951229631 ] + - [ -0.69125476432761, -0.03550069724858 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14456096419010, 0.00294600096311 ] + - [ 0.65851257284694, 0.21320093834986 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69153507944275, -0.02954120191977 ] + - [ 0.13653288117532, 0.04759541624161 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66032576734645, 0.20751705879054 ] + - [ -0.11956203588195, -0.08131095169170 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.39442323971003, -0.03348812545872 ] + - [ -0.58545814842602, 0.02340106560568 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.38965095837798, 0.06973720101361 ] + - [ -0.57156578723045, -0.12892402529220 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.58569272226884, -0.01651933749335 ] + - [ 0.39578808711004, 0.00655260802076 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.57001124586471, 0.13563197638340 ] + - [ 0.38060599532621, 0.10876682808577 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ -0.6989958318, 0.0000000000, -0.0652761966, 0.0000000000, -0.0845212716, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.0861887812, 0.0000000000, 0.0143712782, 0.0000000000, 0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0630580779, 0.0000000000, -0.7039406825, 0.0000000000, 0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6989958318, 0.0000000000, 0.0652761966, 0.0000000000, 0.0845212716, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0861887812, 0.0000000000, -0.0143712782, 0.0000000000, -0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0630580779, 0.0000000000, 0.7039406825, 0.0000000000, -0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.69899583175646, 0.00000000000000 ] + - [ -0.08618878117847, 0.00000000000000 ] + - [ 0.06305807788112, 0.00000000000000 ] + - # atom 2 + - [ 0.69899583175646, 0.00000000000000 ] + - [ 0.08618878117847, 0.00000000000000 ] + - [ -0.06305807788112, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.06527619659472, 0.00000000000000 ] + - [ 0.01437127817538, 0.00000000000000 ] + - [ -0.70394068253066, 0.00000000000000 ] + - # atom 2 + - [ 0.06527619659472, 0.00000000000000 ] + - [ -0.01437127817538, 0.00000000000000 ] + - [ 0.70394068253066, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.08452127155468, 0.00000000000000 ] + - [ 0.70168722402690, 0.00000000000000 ] + - [ 0.02216290351476, 0.00000000000000 ] + - # atom 2 + - [ 0.08452127155468, 0.00000000000000 ] + - [ -0.70168722402690, 0.00000000000000 ] + - [ -0.02216290351476, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746749, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.0000000, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0105749569, 0.0000000000, 0.5703942578, 0.0000000000, -0.4177781240, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ -0.1343408401, -0.0008120110, -0.4118315634, 0.0013735126, -0.5588749074, 0.0018958165, -0.1207769580, -0.0148939169, -0.6242305575, 0.0033598476, 0.3090521852, -0.0016634371 ] + - [ 0.6938372134, -0.0207357412, -0.0709580086, 0.0028685366, -0.1144419407, 0.0044412962, 0.6908510440, 0.0889715273, -0.1090577009, 0.0000000000, 0.0539937053, -0.0000000000 ] + - [ 0.0105478061, 0.0007572984, -0.5689297898, -0.0408473211, 0.4167054928, 0.0299181083, 0.0000000000, 0.0000000000, -0.3129321827, -0.0224675199, -0.6320674637, -0.0453804021 ] + - [ 0.1339377744, 0.0104304007, 0.4108725603, 0.0281222745, 0.5575757789, 0.0381314433, -0.1194002776, -0.0235048092, -0.6228684734, -0.0413514483, 0.3083778269, 0.0204728130 ] + - [ -0.6935407466, -0.0290048688, 0.0709812492, 0.0022203039, 0.1144661669, 0.0037655726, 0.6827058396, 0.1382166207, -0.1087776990, -0.0078098874, 0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.01057495690886, 0.00000000000000 ] + - [ -0.13434084008251, -0.00081201095069 ] + - [ 0.69383721336404, -0.02073574116680 ] + - # atom 2 + - [ 0.01054780606349, 0.00075729840303 ] + - [ 0.13393777442382, 0.01043040067552 ] + - [ -0.69354074660326, -0.02900486875536 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.57039425783802, 0.00000000000000 ] + - [ -0.41183156338526, 0.00137351257336 ] + - [ -0.07095800860927, 0.00286853664545 ] + - # atom 2 + - [ -0.56892978980968, -0.04084732110803 ] + - [ 0.41087256030801, 0.02812227450037 ] + - [ 0.07098124920526, 0.00222030392959 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.41777812402253, 0.00000000000000 ] + - [ -0.55887490735116, 0.00189581651164 ] + - [ -0.11444194069111, 0.00444129621342 ] + - # atom 2 + - [ 0.41670549277289, 0.02991810830730 ] + - [ 0.55757577890156, 0.03813144331562 ] + - [ 0.11446616689804, 0.00376557258236 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12077695802554, -0.01489391689380 ] + - [ 0.69085104398736, 0.08897152730642 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.11940027761770, -0.02350480919210 ] + - [ 0.68270583959972, 0.13821662065792 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, 0.00335984759001 ] + - [ -0.10905770093898, 0.00000000000000 ] + - # atom 2 + - [ -0.31293218266329, -0.02246751985787 ] + - [ -0.62286847343343, -0.04135144826521 ] + - [ -0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, -0.00166343705394 ] + - [ 0.05399370533909, -0.00000000000000 ] + - # atom 2 + - [ -0.63206746373020, -0.04538040214340 ] + - [ 0.30837782687526, 0.02047281295821 ] + - [ 0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.0000000, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0590533721, -0.0000000000, 0.6880449318, 0.0000000000, -0.1520094442, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2519600606, 0.0034930350, -0.1218355192, 0.0001415893, -0.6493504611, 0.0019978711, -0.0596337934, -0.0122451943, 0.0000000000, 0.0000000000, -0.7036590634, 0.0340262899 ] + - [ -0.6571744472, -0.0337397659, 0.1082240298, 0.0061495914, 0.2345553478, 0.0147276918, -0.7042883198, 0.0164872230, -0.0000000000, -0.0000000000, 0.0586029485, -0.0164872230 ] + - [ 0.0011358519, -0.0590424474, 0.0132340816, -0.6879176457, -0.0029237994, 0.1519813229, 0.0000000000, -0.0000000000, -0.0136007234, 0.7069759687, 0.0000000000, -0.0000000000 ] + - [ -0.0013538935, 0.2519806350, -0.0022018612, 0.1218157033, -0.0104923180, 0.6492687610, 0.0133899449, -0.0593872332, 0.0000000000, -0.0000000000, -0.0204855862, -0.7041833615 ] + - [ -0.0463738327, 0.6564039103, 0.0082300702, -0.1080857255, 0.0192364816, -0.2342286786, -0.0029376607, -0.7044751493, 0.0000000000, -0.0000000000, 0.0153569846, 0.0589092278 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.05905337210312, -0.00000000000000 ] + - [ -0.25196006064217, 0.00349303499455 ] + - [ -0.65717444715194, -0.03373976587825 ] + - # atom 2 + - [ 0.00113585190018, -0.05904244741887 ] + - [ -0.00135389353400, 0.25198063501900 ] + - [ -0.04637383268400, 0.65640391028175 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.68804493175726, 0.00000000000000 ] + - [ -0.12183551915407, 0.00014158926839 ] + - [ 0.10822402983559, 0.00614959138765 ] + - # atom 2 + - [ 0.01323408156571, -0.68791764565387 ] + - [ -0.00220186120411, 0.12181570334855 ] + - [ 0.00823007016835, -0.10808572548266 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.15200944420135, 0.00000000000000 ] + - [ -0.64935046106380, 0.00199787108891 ] + - [ 0.23455534783202, 0.01472769175185 ] + - # atom 2 + - [ -0.00292379943586, 0.15198132294221 ] + - [ -0.01049231795401, 0.64926876102013 ] + - [ 0.01923648155787, -0.23422867859895 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.05963379338575, -0.01224519434429 ] + - [ -0.70428831978007, 0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.01338994493587, -0.05938723324687 ] + - [ -0.00293766073631, -0.70447514934971 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.01360072342076, 0.70697596870221 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70365906339583, 0.03402628987715 ] + - [ 0.05860294851663, -0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02048558623518, -0.70418336153199 ] + - [ 0.01535698464189, 0.05890922780696 ] + +- q-position: [ 0.0000000, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0278528045, 0.0000000000, -0.0764002953, 0.0000000000, -0.7024152733, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0224243934, 0.0279710844, 0.7021301317, 0.0052879628, -0.0754800888, -0.0016842957, 0.0025533697, 0.0074432583, 0.0000000000, 0.0000000000, -0.7070373721, 0.0060193523 ] + - [ -0.6853885142, -0.1678736756, -0.0118782473, -0.0317366940, 0.0284696171, 0.0101086148, 0.7070022229, -0.0092701152, -0.0000000000, -0.0000000000, 0.0023918293, -0.0074967288 ] + - [ 0.0000000000, 0.0278528045, -0.0000000000, 0.0764002953, -0.0000000000, 0.7024152733, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000 ] + - [ 0.0279710844, 0.0224243934, 0.0052879628, -0.7021301317, -0.0016842957, 0.0754800888, -0.0074432583, 0.0025533697, 0.0000000000, -0.0000000000, -0.0060193523, -0.7070373721 ] + - [ -0.1678736756, 0.6853885142, -0.0317366940, 0.0118782473, 0.0101086148, -0.0284696171, 0.0092701152, 0.7070022229, 0.0000000000, -0.0000000000, 0.0074967288, 0.0023918293 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.02785280445795, 0.00000000000000 ] + - [ -0.02242439339124, 0.02797108435405 ] + - [ -0.68538851415758, -0.16787367561886 ] + - # atom 2 + - [ 0.00000000000000, 0.02785280445795 ] + - [ 0.02797108435405, 0.02242439339124 ] + - [ -0.16787367561886, 0.68538851415758 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.07640029534251, 0.00000000000000 ] + - [ 0.70213013168307, 0.00528796275690 ] + - [ -0.01187824731004, -0.03173669398371 ] + - # atom 2 + - [ -0.00000000000000, 0.07640029534251 ] + - [ 0.00528796275690, -0.70213013168307 ] + - [ -0.03173669398371, 0.01187824731004 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.70241527329309, 0.00000000000000 ] + - [ -0.07548008877524, -0.00168429574977 ] + - [ 0.02846961708484, 0.01010861483822 ] + - # atom 2 + - [ -0.00000000000000, 0.70241527329309 ] + - [ -0.00168429574977, 0.07548008877524 ] + - [ 0.01010861483822, -0.02846961708484 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00255336966006, 0.00744325829513 ] + - [ 0.70700222289113, -0.00927011522789 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00744325829513, 0.00255336966006 ] + - [ 0.00927011522789, 0.70700222289113 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70703737214355, 0.00601935226340 ] + - [ 0.00239182931258, -0.00749672883386 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00601935226340, -0.70703737214355 ] + - [ 0.00749672883386, 0.00239182931258 ] + +- q-position: [ 0.0000000, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0279680385, 0.0000000000, 0.1701728400, 0.0000000000, -0.6857543243, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2372580850, -0.1486079364, 0.6209215429, 0.0946541658, 0.1637607255, 0.0174279553, -0.2293392338, 0.0231337804, -0.6684782075, -0.0022869560, 0.0000000000, 0.0000000000 ] + - [ 0.3990405689, 0.5114769746, 0.0085784445, -0.2765224065, 0.0184033841, -0.0477599548, 0.6674230157, -0.0376146530, -0.2302413738, -0.0109802438, -0.0000000000, 0.0000000000 ] + - [ -0.0072386610, -0.0270150507, -0.0440439720, -0.1643743411, 0.1774862794, 0.6623878124, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.1830127019, 0.6830127019 ] + - [ -0.2049511547, -0.1907111477, -0.0692774175, -0.6242624552, -0.0255502824, -0.1626914008, -0.0817028775, -0.2155372259, -0.1708058615, -0.6462922727, -0.0000000000, -0.0000000000 ] + - [ 0.3907695203, -0.5178235734, -0.2693203988, 0.0632831241, -0.0508957201, -0.0054151181, 0.2090747524, 0.6349457394, -0.0489847514, -0.2252379854, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.02796803850131, 0.00000000000000 ] + - [ 0.23725808504831, -0.14860793635218 ] + - [ 0.39904056890652, 0.51147697457608 ] + - # atom 2 + - [ -0.00723866101827, -0.02701505069907 ] + - [ -0.20495115472895, -0.19071114766294 ] + - [ 0.39076952029423, -0.51782357339519 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.17017284003635, 0.00000000000000 ] + - [ 0.62092154286153, 0.09465416583231 ] + - [ 0.00857844449562, -0.27652240651536 ] + - # atom 2 + - [ -0.04404397196042, -0.16437434112411 ] + - [ -0.06927741746308, -0.62426245516497 ] + - [ -0.26932039881368, 0.06328312411576 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.68575432432931, 0.00000000000000 ] + - [ 0.16376072546930, 0.01742795533538 ] + - [ 0.01840338414201, -0.04775995479862 ] + - # atom 2 + - [ 0.17748627939714, 0.66238781235928 ] + - [ -0.02555028243323, -0.16269140082065 ] + - [ -0.05089572011267, -0.00541511813882 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22933923379034, 0.02313378044994 ] + - [ 0.66742301573204, -0.03761465296529 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08170287749023, -0.21553722593386 ] + - [ 0.20907475235662, 0.63494573939319 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66847820748229, -0.00228695601617 ] + - [ -0.23024137377703, -0.01098024383683 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.17080586145213, -0.64629227269104 ] + - [ -0.04898475140288, -0.22523798543640 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.0000000, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2253290056, 0.0943313295, 0.0000000000, 0.0000000000, -0.5847239474, -0.3137297322, 0.0575181214, -0.0248448586, 0.0000000000, 0.0000000000, 0.6924309921, 0.1288942195 ] + - [ -0.5865546148, -0.3102936083, -0.0000000000, 0.0000000000, 0.0474017352, 0.2396343798, -0.7032613053, 0.0387031676, 0.0000000000, 0.0000000000, 0.0538420951, 0.0320410688 ] + - [ 0.0000000000, -0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + - [ 0.2423063078, 0.0309711751, -0.0000000000, -0.0000000000, 0.3495209266, 0.5640598917, 0.0622345837, 0.0072427820, 0.0000000000, 0.0000000000, 0.5352157198, 0.4578411646 ] + - [ 0.3528243930, 0.5619994548, -0.0000000000, -0.0000000000, 0.0787660831, -0.2312303282, -0.6283937397, -0.3181127263, 0.0000000000, 0.0000000000, 0.0306080878, 0.0546694271 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22532900564070, 0.09433132945163 ] + - [ -0.58655461482132, -0.31029360826912 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.24230630782016, 0.03097117514235 ] + - [ 0.35282439300800, 0.56199945480347 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, 0.35355339059295 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58472394739072, -0.31372973217194 ] + - [ 0.04740173519804, 0.23963437983594 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.34952092655580, 0.56405989167856 ] + - [ 0.07876608305288, -0.23123032815711 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.05751812143813, -0.02484485861575 ] + - [ -0.70326130529282, 0.03870316762788 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.06223458365126, 0.00724278200436 ] + - [ -0.62839373969629, -0.31811272627341 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, -0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69243099214329, 0.12889421952146 ] + - [ 0.05384209511239, 0.03204106876052 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.53521571980327, 0.45784116457792 ] + - [ 0.03060808778008, 0.05466942706720 ] + +- q-position: [ 0.0000000, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0105749569, 0.0000000000, 0.5703942578, 0.0000000000, -0.4177781240, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ -0.1343408401, -0.0008120110, -0.4118315634, 0.0013735126, -0.5588749074, 0.0018958165, -0.1207769580, -0.0148939169, -0.6242305575, 0.0033598476, 0.3090521852, -0.0016634371 ] + - [ 0.6938372134, -0.0207357412, -0.0709580086, 0.0028685366, -0.1144419407, 0.0044412962, 0.6908510440, 0.0889715273, -0.1090577009, 0.0000000000, 0.0539937053, -0.0000000000 ] + - [ 0.0105478061, 0.0007572984, -0.5689297898, -0.0408473211, 0.4167054928, 0.0299181083, 0.0000000000, 0.0000000000, -0.3129321827, -0.0224675199, -0.6320674637, -0.0453804021 ] + - [ 0.1339377744, 0.0104304007, 0.4108725603, 0.0281222745, 0.5575757789, 0.0381314433, -0.1194002776, -0.0235048092, -0.6228684734, -0.0413514483, 0.3083778269, 0.0204728130 ] + - [ -0.6935407466, -0.0290048688, 0.0709812492, 0.0022203039, 0.1144661669, 0.0037655726, 0.6827058396, 0.1382166207, -0.1087776990, -0.0078098874, 0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.01057495690886, 0.00000000000000 ] + - [ -0.13434084008251, -0.00081201095069 ] + - [ 0.69383721336404, -0.02073574116680 ] + - # atom 2 + - [ 0.01054780606349, 0.00075729840303 ] + - [ 0.13393777442382, 0.01043040067552 ] + - [ -0.69354074660326, -0.02900486875536 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.57039425783802, 0.00000000000000 ] + - [ -0.41183156338526, 0.00137351257336 ] + - [ -0.07095800860927, 0.00286853664545 ] + - # atom 2 + - [ -0.56892978980968, -0.04084732110803 ] + - [ 0.41087256030801, 0.02812227450037 ] + - [ 0.07098124920526, 0.00222030392959 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.41777812402253, 0.00000000000000 ] + - [ -0.55887490735116, 0.00189581651164 ] + - [ -0.11444194069111, 0.00444129621342 ] + - # atom 2 + - [ 0.41670549277289, 0.02991810830730 ] + - [ 0.55757577890156, 0.03813144331562 ] + - [ 0.11446616689804, 0.00376557258236 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12077695802554, -0.01489391689380 ] + - [ 0.69085104398736, 0.08897152730642 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.11940027761770, -0.02350480919210 ] + - [ 0.68270583959972, 0.13821662065792 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, 0.00335984759001 ] + - [ -0.10905770093898, 0.00000000000000 ] + - # atom 2 + - [ -0.31293218266329, -0.02246751985787 ] + - [ -0.62286847343343, -0.04135144826521 ] + - [ -0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, -0.00166343705394 ] + - [ 0.05399370533909, -0.00000000000000 ] + - # atom 2 + - [ -0.63206746373020, -0.04538040214340 ] + - [ 0.30837782687526, 0.02047281295821 ] + - [ 0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.0000000, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.5634589196, -0.0000000000, 0.0322464827, 0.0000000000, 0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ -0.4230515917, 0.0000000000, -0.0561008037, 0.0000000000, 0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ 0.0595096348, 0.0000000000, -0.7041398044, 0.0000000000, -0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + - [ -0.5634589196, 0.0000000000, -0.0322464827, 0.0000000000, -0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ 0.4230515917, 0.0000000000, 0.0561008037, 0.0000000000, -0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ -0.0595096348, 0.0000000000, 0.7041398044, 0.0000000000, 0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.56345891962305, -0.00000000000000 ] + - [ -0.42305159172662, 0.00000000000000 ] + - [ 0.05950963480646, 0.00000000000000 ] + - # atom 2 + - [ -0.56345891962305, 0.00000000000000 ] + - [ 0.42305159172662, 0.00000000000000 ] + - [ -0.05950963480646, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.03224648272699, 0.00000000000000 ] + - [ -0.05610080368274, 0.00000000000000 ] + - [ -0.70413980442657, 0.00000000000000 ] + - # atom 2 + - [ -0.03224648272699, 0.00000000000000 ] + - [ 0.05610080368274, 0.00000000000000 ] + - [ 0.70413980442657, 0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.42599789934806, 0.00000000000000 ] + - [ 0.56380852296123, 0.00000000000000 ] + - [ -0.02541139876734, 0.00000000000000 ] + - # atom 2 + - [ -0.42599789934806, 0.00000000000000 ] + - [ -0.56380852296123, 0.00000000000000 ] + - [ 0.02541139876734, 0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # atom 2 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # atom 2 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + - # atom 2 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0785234164, -0.0000000000, -0.0660034380, 0.0000000000, -0.6996267714, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5821227467, 0.0052180018, -0.3882110795, 0.0014545003, 0.1019594099, 0.0004484295, -0.0589356465, -0.0016628227, 0.0000000000, -0.0000000000, 0.7043572103, 0.0201182728 ] + - [ -0.3919238911, -0.0365460920, -0.5854059946, -0.0472589652, 0.0112397148, 0.0003566618, -0.7046444664, -0.0000223983, -0.0000000000, 0.0000000000, -0.0589590952, -0.0000223983 ] + - [ 0.0785088899, -0.0015103451, -0.0659912276, 0.0012695317, -0.6994973427, 0.0134568505, 0.0000000000, 0.0000000000, -0.7069759687, 0.0136007234, 0.0000000000, -0.0000000000 ] + - [ 0.5821154207, -0.0059797031, -0.3881112854, 0.0089212103, 0.1019491730, -0.0015127741, 0.0589567269, 0.0005289276, 0.0000000000, -0.0000000000, -0.7046138679, -0.0065667137 ] + - [ -0.3925543259, -0.0290009386, -0.5862066908, -0.0359903318, 0.0112444956, 0.0001404075, 0.7045145403, -0.0135309683, 0.0000000000, -0.0000000000, 0.0589486188, -0.0011116444 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.07852341643896, -0.00000000000000 ] + - [ 0.58212274674689, 0.00521800181782 ] + - [ -0.39192389108681, -0.03654609203472 ] + - # atom 2 + - [ 0.07850888985902, -0.00151034510975 ] + - [ 0.58211542066363, -0.00597970306338 ] + - [ -0.39255432592900, -0.02900093864106 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.06600343802352, 0.00000000000000 ] + - [ -0.38821107949413, 0.00145450028429 ] + - [ -0.58540599464142, -0.04725896522243 ] + - # atom 2 + - [ -0.06599122759939, 0.00126953174437 ] + - [ -0.38811128535594, 0.00892121025618 ] + - [ -0.58620669082720, -0.03599033183265 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.69962677138588, 0.00000000000000 ] + - [ 0.10195940993728, 0.00044842953869 ] + - [ 0.01123971479557, 0.00035666184923 ] + - # atom 2 + - [ -0.69949734267934, 0.01345685046241 ] + - [ 0.10194917301441, -0.00151277410378 ] + - [ 0.01124449563524, 0.00014040751233 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05893564648799, -0.00166282271702 ] + - [ -0.70464446644529, -0.00002239828420 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.05895672685935, 0.00052892757302 ] + - [ 0.70451454029721, -0.01353096831198 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70697596870221, 0.01360072342076 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70435721029359, 0.02011827281584 ] + - [ -0.05895909518185, -0.00002239828420 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.70461386791951, -0.00656671372629 ] + - [ 0.05894861875446, -0.00111164440640 ] + +- q-position: [ 0.1666667, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.2371974298, 0.0000000000, -0.5523944620, 0.0000000000, -0.3722871709, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2336566985, -0.0000000000, -0.3010820969, -0.0000000000, 0.5956123892, 0.0000000000, 0.0000000000, -0.0000000000, 0.4535371489, 0.0000000000, -0.5424979765, -0.0000000000 ] + - [ -0.6238124129, -0.0000000000, 0.3228156273, 0.0000000000, -0.0815361530, -0.0000000000, -0.0000000000, -0.0000000000, -0.5424979765, -0.0000000000, -0.4535371489, 0.0000000000 ] + - [ -0.2371974298, 0.0000000000, -0.5523944620, 0.0000000000, -0.3722871709, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2336566985, -0.0000000000, -0.3010820969, -0.0000000000, 0.5956123892, 0.0000000000, 0.0000000000, -0.0000000000, -0.4535371489, -0.0000000000, 0.5424979765, -0.0000000000 ] + - [ -0.6238124129, 0.0000000000, 0.3228156273, -0.0000000000, -0.0815361530, 0.0000000000, 0.0000000000, -0.0000000000, 0.5424979765, -0.0000000000, 0.4535371489, -0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.23719742984912, 0.00000000000000 ] + - [ -0.23365669849563, -0.00000000000000 ] + - [ -0.62381241292643, -0.00000000000000 ] + - # atom 2 + - [ -0.23719742984912, 0.00000000000000 ] + - [ -0.23365669849563, -0.00000000000000 ] + - [ -0.62381241292643, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.55239446202598, 0.00000000000000 ] + - [ -0.30108209692780, -0.00000000000000 ] + - [ 0.32281562730540, 0.00000000000000 ] + - # atom 2 + - [ -0.55239446202598, 0.00000000000000 ] + - [ -0.30108209692780, -0.00000000000000 ] + - [ 0.32281562730540, -0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.37228717087216, 0.00000000000000 ] + - [ 0.59561238919089, 0.00000000000000 ] + - [ -0.08153615300175, -0.00000000000000 ] + - # atom 2 + - [ -0.37228717087216, 0.00000000000000 ] + - [ 0.59561238919089, 0.00000000000000 ] + - [ -0.08153615300175, 0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.45353714891162, 0.00000000000000 ] + - [ -0.54249797654656, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.45353714891162, -0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.54249797654656, -0.00000000000000 ] + - [ -0.45353714891163, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - [ 0.45353714891162, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0105749569, 0.0000000000, -0.5703942578, 0.0000000000, 0.4177781240, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ 0.1343408401, -0.0008120110, 0.4118315634, 0.0013735126, 0.5588749074, 0.0018958165, -0.1207769580, 0.0148939169, -0.6242305575, -0.0033598476, 0.3090521852, 0.0016634371 ] + - [ -0.6938372134, -0.0207357412, 0.0709580086, 0.0028685366, 0.1144419407, 0.0044412962, 0.6908510440, -0.0889715273, -0.1090577009, -0.0000000000, 0.0539937053, 0.0000000000 ] + - [ 0.0105478061, -0.0007572984, -0.5689297898, 0.0408473211, 0.4167054928, -0.0299181083, -0.0000000000, 0.0000000000, 0.3129321827, -0.0224675199, 0.6320674637, -0.0453804021 ] + - [ 0.1339377744, -0.0104304007, 0.4108725603, -0.0281222745, 0.5575757789, -0.0381314433, 0.1194002776, -0.0235048092, 0.6228684734, -0.0413514483, -0.3083778269, 0.0204728130 ] + - [ -0.6935407466, 0.0290048688, 0.0709812492, -0.0022203039, 0.1144661669, -0.0037655726, -0.6827058396, 0.1382166207, 0.1087776990, -0.0078098874, -0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.01057495690886, 0.00000000000000 ] + - [ 0.13434084008251, -0.00081201095069 ] + - [ -0.69383721336404, -0.02073574116680 ] + - # atom 2 + - [ 0.01054780606349, -0.00075729840303 ] + - [ 0.13393777442382, -0.01043040067552 ] + - [ -0.69354074660326, 0.02900486875536 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.57039425783802, 0.00000000000000 ] + - [ 0.41183156338526, 0.00137351257336 ] + - [ 0.07095800860927, 0.00286853664545 ] + - # atom 2 + - [ -0.56892978980968, 0.04084732110803 ] + - [ 0.41087256030801, -0.02812227450037 ] + - [ 0.07098124920526, -0.00222030392959 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.41777812402253, 0.00000000000000 ] + - [ 0.55887490735116, 0.00189581651164 ] + - [ 0.11444194069111, 0.00444129621342 ] + - # atom 2 + - [ 0.41670549277289, -0.02991810830730 ] + - [ 0.55757577890156, -0.03813144331562 ] + - [ 0.11446616689804, -0.00376557258236 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12077695802554, 0.01489391689380 ] + - [ 0.69085104398736, -0.08897152730642 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11940027761770, -0.02350480919210 ] + - [ -0.68270583959972, 0.13821662065792 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: 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0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.2062635928, 0.0000000000, 0.6762991909, 0.0000000000, -0.0086449202, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2722499278, -0.0249735489, 0.0912713579, 0.0071186428, 0.6444822126, -0.0389594720, -0.2110793916, 0.1353106617, 0.0000000000, 0.0000000000, 0.6594778850, -0.0471745101 ] + - [ -0.6103729020, 0.1007797073, 0.1826531395, -0.0295989716, -0.2740959073, 0.0890030121, 0.6341688647, -0.1869929580, -0.0000000000, -0.0000000000, 0.2451177943, 0.0527328328 ] + - [ 0.0533849461, -0.1992353313, 0.1750391108, -0.6532548548, -0.0022374700, 0.0083503517, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0945860622, 0.2565096064, 0.0304988467, -0.0863189215, 0.1291723106, -0.6326054671, -0.0760686961, -0.2389080120, 0.0000000000, -0.0000000000, -0.1251183588, 0.6492163827 ] + - [ -0.0606304096, 0.6156586574, 0.0186837000, -0.1840901623, 0.0150290671, 0.2877919903, 0.0164863475, 0.6609574235, 0.0000000000, -0.0000000000, -0.1143771585, 0.2231173466 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.20626359279065, 0.00000000000000 ] + - [ -0.27224992780565, -0.02497354891009 ] + - [ -0.61037290204905, 0.10077970727268 ] + - # atom 2 + - [ 0.05338494612528, -0.19923533129971 ] + - [ -0.09458606220997, 0.25650960639119 ] + - [ -0.06063040964362, 0.61565865735827 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.67629919092397, 0.00000000000000 ] + - [ 0.09127135792991, 0.00711864284618 ] + - [ 0.18265313952812, -0.02959897163361 ] + - # atom 2 + - [ 0.17503911079787, -0.65325485481205 ] + - [ 0.03049884667779, -0.08631892148113 ] + - [ 0.01868370002495, -0.18409016229723 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.00864492016611, 0.00000000000000 ] + - [ 0.64448221259236, -0.03895947204942 ] + - [ -0.27409590725815, 0.08900301213635 ] + - # atom 2 + - [ -0.00223746998237, 0.00835035165465 ] + - [ 0.12917231061693, -0.63260546708054 ] + - [ 0.01502906705726, 0.28779199031314 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.21107939160870, 0.13531066170027 ] + - [ 0.63416886467820, -0.18699295799868 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.07606869613182, -0.23890801200561 ] + - [ 0.01648634747604, 0.66095742345119 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65947788504711, -0.04717451008889 ] + - [ 0.24511779429028, 0.05273283278885 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12511835883605, 0.64921638268801 ] + - [ -0.11437715853974, 0.22311734656015 ] + +- q-position: [ 0.1666667, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0072177940, 0.0000000000, -0.0642525057, 0.0000000000, 0.7041445299, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6085389608, -0.0104564732, 0.3579909374, 0.0266192539, 0.0264285315, 0.0025361646, -0.3609609188, 0.0094752474, 0.0000000000, -0.0000000000, -0.6079602255, 0.0013412498 ] + - [ 0.3543734244, 0.0627564729, -0.5843647234, -0.1597604130, -0.0569551994, -0.0152212645, 0.6078471643, -0.0118008312, -0.0000000000, 0.0000000000, -0.3610813964, -0.0016704432 ] + - [ 0.0000000000, -0.0072177940, 0.0000000000, 0.0642525057, 0.0000000000, -0.7041445299, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ -0.0104564732, -0.6085389608, 0.0266192539, -0.3579909374, 0.0025361646, -0.0264285315, -0.0094752474, -0.3609609188, 0.0000000000, -0.0000000000, -0.0013412498, -0.6079602255 ] + - [ 0.0627564729, -0.3543734244, -0.1597604130, 0.5843647234, -0.0152212645, 0.0569551994, 0.0118008312, 0.6078471643, 0.0000000000, -0.0000000000, 0.0016704432, -0.3610813964 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ 0.00721779403451, 0.00000000000000 ] + - [ 0.60853896078216, -0.01045647323641 ] + - [ 0.35437342442785, 0.06275647286276 ] + - # atom 2 + - [ 0.00000000000000, -0.00721779403451 ] + - [ -0.01045647323641, -0.60853896078216 ] + - [ 0.06275647286276, -0.35437342442785 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.06425250566946, 0.00000000000000 ] + - [ 0.35799093744871, 0.02661925386721 ] + - [ -0.58436472341866, -0.15976041301642 ] + - # atom 2 + - [ 0.00000000000000, 0.06425250566946 ] + - [ 0.02661925386721, -0.35799093744871 ] + - [ -0.15976041301642, 0.58436472341866 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ 0.70414452988323, 0.00000000000000 ] + - [ 0.02642853145536, 0.00253616460028 ] + - [ -0.05695519938210, -0.01522126450422 ] + - # atom 2 + - [ 0.00000000000000, -0.70414452988323 ] + - [ 0.00253616460028, -0.02642853145536 ] + - [ -0.01522126450422, 0.05695519938210 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.36096091879012, 0.00947524738675 ] + - [ 0.60784716432255, -0.01180083124959 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00947524738675, -0.36096091879012 ] + - [ 0.01180083124960, 0.60784716432255 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.60796022554288, 0.00134124979141 ] + - [ -0.36108139640032, -0.00167044318802 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00134124979141, -0.60796022554288 ] + - [ 0.00167044318802, -0.36108139640032 ] + +- q-position: [ 0.1666667, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.7009795893, 0.0000000000, -0.0852504845, 0.0000000000, -0.0368777750, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0857427694, -0.0000000000, -0.4859374702, -0.0000000000, -0.5064710777, -0.0000000000, -0.4535371489, -0.0000000000, -0.0000000000, -0.0000000000, -0.5424979765, -0.0000000000 ] + - [ -0.0357182433, -0.0000000000, -0.5065541728, -0.0000000000, 0.4920640986, 0.0000000000, 0.5424979765, -0.0000000000, 0.0000000000, 0.0000000000, -0.4535371489, -0.0000000000 ] + - [ 0.7009795893, -0.0000000000, -0.0852504845, 0.0000000000, -0.0368777750, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0857427694, -0.0000000000, -0.4859374702, -0.0000000000, -0.5064710777, -0.0000000000, 0.4535371489, -0.0000000000, -0.0000000000, -0.0000000000, 0.5424979765, -0.0000000000 ] + - [ -0.0357182433, 0.0000000000, -0.5065541728, 0.0000000000, 0.4920640986, -0.0000000000, -0.5424979765, 0.0000000000, 0.0000000000, -0.0000000000, 0.4535371489, -0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.70097958928667, 0.00000000000000 ] + - [ -0.08574276936351, -0.00000000000000 ] + - [ -0.03571824331292, -0.00000000000000 ] + - # atom 2 + - [ 0.70097958928667, -0.00000000000000 ] + - [ -0.08574276936351, -0.00000000000000 ] + - [ -0.03571824331292, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.08525048452042, 0.00000000000000 ] + - [ -0.48593747018457, -0.00000000000000 ] + - [ -0.50655417277884, -0.00000000000000 ] + - # atom 2 + - [ -0.08525048452042, 0.00000000000000 ] + - [ -0.48593747018457, -0.00000000000000 ] + - [ -0.50655417277884, 0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ -0.03687777504838, 0.00000000000000 ] + - [ -0.50647107772557, -0.00000000000000 ] + - [ 0.49206409860402, 0.00000000000000 ] + - # atom 2 + - [ -0.03687777504838, 0.00000000000000 ] + - [ -0.50647107772557, -0.00000000000000 ] + - [ 0.49206409860402, -0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45353714891162, -0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.45353714891162, -0.00000000000000 ] + - [ -0.54249797654656, 0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.54249797654656, -0.00000000000000 ] + - [ -0.45353714891163, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.54249797654656, -0.00000000000000 ] + - [ 0.45353714891162, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0934624078, 0.0000000000, 0.0840415694, 0.0000000000, 0.6958460986, -0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5606212398, -0.0140560653, 0.4120179086, -0.0098789101, -0.1250616232, 0.0030810733, -0.4566307063, 0.0034649760, 0.0000000000, 0.0000000000, 0.5398186271, -0.0084995198 ] 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-0.00327029245555 ] + - [ 0.42029918328460, 0.01093742872108 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.08404156937455, 0.00000000000000 ] + - [ 0.41201790860920, -0.00987891007682 ] + - [ -0.56838438144331, -0.00445641889460 ] + - # atom 2 + - [ 0.08402602195403, 0.00161648307062 ] + - [ 0.41213170081085, -0.00195219511199 ] + - [ -0.56819351593697, -0.01538808582119 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.69584609860482, -0.00000000000000 ] + - [ -0.12506162320525, 0.00308107327230 ] + - [ 0.01217704141587, 0.00015526611312 ] + - # atom 2 + - [ 0.69571736931061, 0.01338413176389 ] + - [ -0.12509774957891, 0.00067502706276 ] + - [ 0.01217180226303, 0.00038945459220 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45663070628152, 0.00346497604196 ] + - [ 0.53986758012079, 0.00440317571630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.45661287755092, 0.00531864952767 ] + - [ -0.53968301422787, -0.01478635099625 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70697596870221, -0.01360072342076 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.53981862711927, -0.00849951980600 ] + - [ 0.45664385244754, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.53988224495406, -0.00188510085314 ] + - [ -0.45655937480091, -0.00878323741785 ] + +- q-position: [ 0.1666667, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0235132298, 0.0000000000, -0.6911376684, 0.0000000000, -0.1475664300, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2549610901, -0.0000000000, -0.1294088994, 0.0000000000, 0.6467210985, -0.0000000000, -0.1229817144, -0.0000000000, -0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, 0.0000000000, -0.0747131849, 0.0000000000, 0.2448999172, -0.0000000000, -0.6963300208, 0.0000000000, 0.1229817144, -0.0000000000, -0.0000000000, -0.0000000000 ] + - [ 0.0235132298, 0.0000000000, -0.6911376684, -0.0000000000, -0.1475664300, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, -0.0000000000 ] + - [ 0.2549610901, 0.0000000000, -0.1294088994, -0.0000000000, 0.6467210985, 0.0000000000, 0.1229817144, 0.0000000000, 0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, -0.0000000000, -0.0747131849, -0.0000000000, 0.2448999172, 0.0000000000, 0.6963300208, 0.0000000000, -0.1229817144, -0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.02351322983046, 0.00000000000000 ] + - [ 0.25496109008605, -0.00000000000003 ] + - [ -0.65912212113164, 0.00000000000006 ] + - # atom 2 + - [ 0.02351322983046, 0.00000000000001 ] + - [ 0.25496109008605, 0.00000000000010 ] + - [ -0.65912212113164, -0.00000000000029 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.69113766844634, 0.00000000000000 ] + - [ -0.12940889944543, 0.00000000000001 ] + - [ -0.07471318490656, 0.00000000000000 ] + - # atom 2 + - [ -0.69113766844634, -0.00000000000036 ] + - [ -0.12940889944543, -0.00000000000006 ] + - [ -0.07471318490656, -0.00000000000003 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.14756643004932, 0.00000000000000 ] + - [ 0.64672109853201, -0.00000000000005 ] + - [ 0.24489991718260, -0.00000000000001 ] + - # atom 2 + - [ -0.14756643004932, -0.00000000000008 ] + - [ 0.64672109853201, 0.00000000000029 ] + - [ 0.24489991718260, 0.00000000000012 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12298171439751, -0.00000000000001 ] + - [ -0.69633002084058, 0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.12298171439751, 0.00000000000007 ] + - [ 0.69633002084058, 0.00000000000034 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69633002084058, 0.00000000000006 ] + - [ 0.12298171439751, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69633002084058, 0.00000000000030 ] + - [ -0.12298171439751, -0.00000000000004 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, -0.00000000000037 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ -0.0616739962, 0.0000000000, 0.7041654027, -0.0000000000, -0.0186387706, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0707634371, 0.0162694548, -0.0247957929, 0.0008762979, -0.7026255001, -0.0207279558, 0.0026036403, 0.0067733085, 0.0000000000, -0.0000000000, -0.7069030751, -0.0153422872 ] + - [ -0.6981836541, -0.0588535819, -0.0592887620, -0.0045087733, 0.0703201459, 0.0244014703, -0.7070053236, -0.0095297314, -0.0000000000, 0.0000000000, -0.0028402539, 0.0066775451 ] + - [ -0.0595725057, 0.0159624048, 0.6801715485, -0.1822514171, -0.0180036699, 0.0048240688, 0.0000000000, -0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0641413867, 0.0340300118, -0.0237240941, 0.0072640622, -0.6840489065, 0.1618311931, -0.0042679847, -0.0058686419, 0.0000000000, -0.0000000000, 0.6867868130, -0.1681404675 ] + - [ -0.6896260509, 0.1238550319, -0.0584355028, 0.0109899202, 0.0742396102, 0.0053698174, 0.6853811774, -0.1737814290, 0.0000000000, -0.0000000000, 0.0010151987, -0.0071851251 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.06167399616274, 0.00000000000000 ] + - [ -0.07076343713887, 0.01626945483399 ] + - [ -0.69818365413091, -0.05885358192520 ] + - # atom 2 + - [ -0.05957250570406, 0.01596240479443 ] + - [ -0.06414138672498, 0.03403001183218 ] + - [ -0.68962605089279, 0.12385503191646 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.70416540274825, -0.00000000000000 ] + - [ -0.02479579286526, 0.00087629792472 ] + - [ -0.05928876195126, -0.00450877331649 ] + - # atom 2 + - [ 0.68017154849396, -0.18225141713282 ] + - [ -0.02372409411978, 0.00726406222893 ] + - [ -0.05843550278180, 0.01098992016219 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.01863877060648, 0.00000000000000 ] + - [ -0.70262550011283, -0.02072795583314 ] + - [ 0.07032014587101, 0.02440147030674 ] + - # atom 2 + - [ -0.01800366989908, 0.00482406881023 ] + - [ -0.68404890650409, 0.16183119313776 ] + - [ 0.07423961024911, 0.00536981736297 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00260364032218, 0.00677330852239 ] + - [ -0.70700532357772, -0.00952973144969 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00426798467350, -0.00586864192923 ] + - [ 0.68538117736165, -0.17378142900521 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189241, 0.18301270189150 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70690307509101, -0.01534228717019 ] + - [ -0.00284025387033, 0.00667754514914 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68678681302882, -0.16814046746234 ] + - [ 0.00101519870745, -0.00718512511033 ] + +- q-position: [ 0.1666667, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1038322370, -0.0684837285, -0.6706146351, -0.1865605978, 0.0000000000, 0.0000000000, 0.0446772657, 0.0186849012, 0.0000000000, 0.0000000000, 0.6856583645, 0.1659139042 ] + - [ -0.6929021982, 0.0664483955, 0.1142057589, -0.0492767607, -0.0000000000, 0.0000000000, -0.7053960006, -0.0084438576, 0.0000000000, 0.0000000000, 0.0479067222, -0.0070802240 ] + - [ 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, -0.3535533906, 0.6123724357, 0.0000000000, -0.0000000000, 0.3535533906, -0.6123724357, -0.0000000000, 0.0000000000 ] 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0.48748901125932 ] + - [ 0.01442795281981, -0.12354346879549 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, 0.61237243569598 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04467726574138, 0.01868490122279 ] + - [ -0.70539600059881, -0.00844385761165 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.03852023199682, 0.02934919649228 ] + - [ 0.36001059549672, -0.60666892744088 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, -0.61237243569598 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.68565836447972, 0.16591390421290 ] + - [ 0.04790672224378, -0.00708022398578 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.48651483812902, 0.51084060985053 ] + - [ -0.01782170728570, 0.04502855046805 ] + +- q-position: [ 0.1666667, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0609569654, 0.0000000000, -0.6405355039, 0.0000000000, -0.2932550368, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0925774390, 0.0154863335, 0.2990080096, -0.0022578343, -0.6338578474, 0.0017125815, 0.1752562495, 0.0897297449, 0.0000000000, -0.0000000000, -0.6783611233, -0.0325577383 ] + - [ -0.6950705226, -0.0659606570, 0.0167515012, -0.0047715636, 0.1078905887, 0.0241329781, -0.6688943419, -0.1175337366, -0.0000000000, 0.0000000000, -0.1907069722, 0.0489594819 ] + - [ -0.0043652767, 0.0608004605, -0.0458703065, 0.6388909506, -0.0210007070, 0.2925021144, -0.0000000000, 0.0000000000, -0.0506376377, 0.7052913084, 0.0000000000, -0.0000000000 ] + - [ 0.0088168771, 0.0934487636, 0.0191606539, -0.2984020056, -0.0436839187, 0.6323530809, -0.1020498934, 0.1683805196, 0.0000000000, -0.0000000000, 0.0810532385, -0.6742879151 ] + - [ -0.1155669971, 0.6885623493, -0.0035596970, -0.0170501956, 0.0317973252, -0.1058853619, 0.1651331245, -0.6587601013, 0.0000000000, -0.0000000000, -0.0351767896, -0.1937234462 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ -0.06095696543025, 0.00000000000000 ] + - [ -0.09257743898277, 0.01548633348121 ] + - [ -0.69507052258040, -0.06596065700132 ] + - # atom 2 + - [ -0.00436527666000, 0.06080046047643 ] + - [ 0.00881687710866, 0.09344876356245 ] + - [ -0.11556699711938, 0.68856234925317 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ -0.64053550389807, 0.00000000000000 ] + - [ 0.29900800962249, -0.00225783432004 ] + - [ 0.01675150120513, -0.00477156360193 ] + - # atom 2 + - [ -0.04587030645855, 0.63889095058496 ] + - [ 0.01916065392982, -0.29840200564875 ] + - [ -0.00355969699981, -0.01705019557373 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ -0.29325503680514, 0.00000000000000 ] + - [ -0.63385784738939, 0.00171258149466 ] + - [ 0.10789058866894, 0.02413297811296 ] + - # atom 2 + - [ -0.02100070695052, 0.29250211438409 ] + - [ -0.04368391872355, 0.63235308086340 ] + - [ 0.03179732515891, -0.10588536191877 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.17525624953760, 0.08972974489585 ] + - [ -0.66889434191459, -0.11753373657628 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10204989339314, 0.16838051959626 ] + - [ 0.16513312454241, -0.65876010129470 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063763765561, 0.70529130836319 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67836112326451, -0.03255773828524 ] + - [ -0.19070697223143, 0.04895948185365 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.08105323851638, -0.67428791506666 ] + - [ -0.03517678958382, -0.19372344616911 ] + +- q-position: [ 0.1666667, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ -0.0275703659, 0.0000000000, 0.4813591346, 0.0000000000, 0.5172361728, 0.0000000000, 0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ 0.5308940475, -0.0005179700, -0.3274491440, -0.0029607396, 0.3330346731, 0.0027277644, -0.1196397390, 0.0222538804, -0.6242305575, -0.0033598476, 0.3090521852, 0.0016634371 ] + - [ -0.4648863034, -0.0356628915, -0.3998461940, -0.0344194251, 0.3473317255, 0.0301310437, 0.6841150208, -0.1310638619, -0.1090577009, -0.0000000000, 0.0539937053, 0.0000000000 ] + - [ -0.0274995799, 0.0019743810, 0.4801232612, -0.0344712992, 0.5159081864, -0.0370405413, -0.0000000000, 0.0000000000, 0.3129321827, -0.0224675199, 0.6320674637, -0.0453804021 ] + - [ 0.5294939018, -0.0385352551, -0.3268204551, 0.0204962922, 0.3323749596, -0.0211286625, 0.1177389135, -0.0307644372, 0.6228684734, -0.0413514483, -0.3083778269, 0.0204728130 ] + - [ -0.4662466300, -0.0022796886, -0.4012844612, -0.0056970953, 0.3485977204, 0.0051804130, -0.6729727764, 0.1797185016, 0.1087776990, -0.0078098874, -0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.02757036593017, 0.00000000000000 ] + - [ 0.53089404750538, -0.00051797001579 ] + - [ -0.46488630343369, -0.03566289153513 ] + - # atom 2 + - [ -0.02749957994507, 0.00197438100882 ] + - [ 0.52949390184193, -0.03853525505028 ] + - [ -0.46624662998558, -0.00227968857004 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.48135913458405, 0.00000000000000 ] + - [ -0.32744914396325, -0.00296073960578 ] + - [ -0.39984619401009, -0.03441942513840 ] + - # atom 2 + - [ 0.48012326123318, -0.03447129922584 ] + - [ -0.32682045509425, 0.02049629218347 ] + - [ -0.40128446119516, -0.00569709527078 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.51723617282144, 0.00000000000000 ] + - [ 0.33303467307530, 0.00272776442489 ] + - [ 0.34733172553238, 0.03013104370241 ] + - # atom 2 + - [ 0.51590818638436, -0.03704054125651 ] + - [ 0.33237495962885, -0.02112866254298 ] + - [ 0.34859772041265, 0.00518041301421 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.11963973903910, 0.02225388040316 ] + - [ 0.68411502084347, -0.13106386193757 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11773891350208, -0.03076443722372 ] + - [ -0.67297277643511, 0.17971850162649 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, -0.00335984759001 ] + - [ -0.10905770093898, -0.00000000000000 ] + - # atom 2 + - [ 0.31293218266329, -0.02246751985787 ] + - [ 0.62286847343343, -0.04135144826521 ] + - [ 0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, 0.00166343705394 ] + - [ 0.05399370533909, 0.00000000000000 ] + - # atom 2 + - [ 0.63206746373020, -0.04538040214340 ] + - [ -0.30837782687526, 0.02047281295821 ] + - [ -0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.1666667, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0235132298, 0.0000000000, -0.6911376684, 0.0000000000, -0.1475664300, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2549610901, -0.0000000000, -0.1294088994, 0.0000000000, 0.6467210985, -0.0000000000, -0.1229817144, -0.0000000000, -0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, 0.0000000000, -0.0747131849, 0.0000000000, 0.2448999172, -0.0000000000, -0.6963300208, 0.0000000000, 0.1229817144, -0.0000000000, -0.0000000000, -0.0000000000 ] + - [ 0.0235132298, 0.0000000000, -0.6911376684, -0.0000000000, -0.1475664300, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, -0.0000000000 ] + - [ 0.2549610901, 0.0000000000, -0.1294088994, -0.0000000000, 0.6467210985, 0.0000000000, 0.1229817144, 0.0000000000, 0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, -0.0000000000, -0.0747131849, -0.0000000000, 0.2448999172, 0.0000000000, 0.6963300208, 0.0000000000, -0.1229817144, -0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.02351322983046, 0.00000000000000 ] + - [ 0.25496109008605, -0.00000000000006 ] + - [ -0.65912212113164, 0.00000000000025 ] + - # atom 2 + - [ 0.02351322983046, 0.00000000000001 ] + - [ 0.25496109008605, 0.00000000000007 ] + - [ -0.65912212113164, -0.00000000000010 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.69113766844634, 0.00000000000000 ] + - [ -0.12940889944543, 0.00000000000001 ] + - [ -0.07471318490656, 0.00000000000002 ] + - # atom 2 + - [ -0.69113766844634, -0.00000000000036 ] + - [ -0.12940889944543, -0.00000000000006 ] + - [ -0.07471318490656, -0.00000000000002 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.14756643004932, 0.00000000000000 ] + - [ 0.64672109853201, -0.00000000000005 ] + - [ 0.24489991718260, -0.00000000000005 ] + - # atom 2 + - [ -0.14756643004932, -0.00000000000008 ] + - [ 0.64672109853201, 0.00000000000029 ] + - [ 0.24489991718260, 0.00000000000008 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12298171439751, -0.00000000000001 ] + - [ -0.69633002084058, 0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.12298171439751, 0.00000000000008 ] + - [ 0.69633002084058, 0.00000000000034 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69633002084058, 0.00000000000006 ] + - [ 0.12298171439751, -0.00000000000003 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69633002084058, 0.00000000000030 ] + - [ -0.12298171439751, -0.00000000000004 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, -0.00000000000037 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.0520829578, 0.0000000000, 0.5376326464, 0.0000000000, 0.4563315713, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1252491412, -0.0007378227, 0.4432350849, 0.0031685851, -0.5364980484, -0.0038173182, 0.4059534252, -0.0095020898, 0.5786636597, 0.0161212841, 0.0000000000, 0.0000000000 ] + - [ -0.6939625371, -0.0039332979, -0.1203459363, -0.0007827369, 0.0625823075, 0.0004732680, 0.5763868290, -0.0537563972, -0.4057109304, 0.0169444423, -0.0000000000, -0.0000000000 ] + - [ -0.0519492366, -0.0037297874, 0.5362522927, 0.0385011824, 0.4551599554, 0.0326790145, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7052913084, -0.0506376377 ] + - [ -0.1248747310, -0.0097053242, 0.4418701837, 0.0349015931, -0.5348472403, -0.0422274484, -0.4055916212, -0.0195936194, -0.5760234759, -0.0575194064, 0.0000000000, 0.0000000000 ] + - [ -0.6918991387, -0.0536195456, -0.1199808985, -0.0093989926, 0.0623877376, 0.0049537242, -0.5787566017, 0.0123419158, 0.4058827140, 0.0121530092, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.05208295779657, 0.00000000000000 ] + - [ -0.12524914124903, -0.00073782271036 ] + - [ -0.69396253710767, -0.00393329788754 ] + - # atom 2 + - [ -0.05194923655820, -0.00372978737454 ] + - [ -0.12487473102106, -0.00970532422899 ] + - [ -0.69189913865277, -0.05361954562233 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.53763264642857, 0.00000000000000 ] + - [ 0.44323508490868, 0.00316858513264 ] + - [ -0.12034593633120, -0.00078273688170 ] + - # atom 2 + - [ 0.53625229273306, 0.03850118237563 ] + - [ 0.44187018367664, 0.03490159313445 ] + - [ -0.11998089850343, -0.00939899264644 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.45633157133971, 0.00000000000000 ] + - [ -0.53649804835643, -0.00381731817123 ] + - [ 0.06258230746614, 0.00047326796314 ] + - # atom 2 + - [ 0.45515995541375, 0.03267901450668 ] + - [ -0.53484724025786, -0.04222744838165 ] + - [ 0.06238773763069, 0.00495372422275 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.40595342519015, -0.00950208976308 ] + - [ 0.57638682898046, -0.05375639724136 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.40559162123156, -0.01959361937566 ] + - [ -0.57875660167392, 0.01234191579016 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.57866365970571, 0.01612128414592 ] + - [ -0.40571093035271, 0.01694444232846 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.57602347587091, -0.05751940639571 ] + - [ 0.40588271397287, 0.01215300915407 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529130836321, -0.05063763765529 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.0062595201, 0.0000000000, 0.7011603963, 0.0000000000, -0.0912957671, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1604428850, 0.0000000000, -0.0875094259, 0.0000000000, -0.6830813868, 0.0000000000, -0.1991555017, 0.0000000000, 0.6784814560, -0.0000000000, 0.0000000000, -0.0000000000 ] + - [ -0.6886355343, -0.0000000000, -0.0267618957, 0.0000000000, -0.1583189877, 0.0000000000, -0.6784814560, -0.0000000000, -0.1991555017, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0062595201, -0.0000000000, 0.7011603963, 0.0000000000, -0.0912957671, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, -0.0000000000 ] + - [ 0.1604428850, 0.0000000000, -0.0875094259, 0.0000000000, -0.6830813868, 0.0000000000, 0.1991555017, 0.0000000000, -0.6784814560, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6886355343, -0.0000000000, -0.0267618957, -0.0000000000, -0.1583189877, -0.0000000000, 0.6784814560, 0.0000000000, 0.1991555017, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.00625952010268, 0.00000000000000 ] + - [ 0.16044288495027, 0.00000000000000 ] + - [ -0.68863553428277, -0.00000000000000 ] + - # atom 2 + - [ -0.00625952010268, -0.00000000000000 ] + - [ 0.16044288495027, 0.00000000000000 ] + - [ -0.68863553428277, -0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.70116039628166, 0.00000000000000 ] + - [ -0.08750942591629, 0.00000000000000 ] + - [ -0.02676189570913, 0.00000000000000 ] + - # atom 2 + - [ 0.70116039628166, 0.00000000000000 ] + - [ -0.08750942591629, 0.00000000000000 ] + - [ -0.02676189570913, -0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.09129576712109, 0.00000000000000 ] + - [ -0.68308138683808, 0.00000000000000 ] + - [ -0.15831898768352, 0.00000000000000 ] + - # atom 2 + - [ -0.09129576712109, -0.00000000000000 ] + - [ -0.68308138683808, 0.00000000000000 ] + - [ -0.15831898768352, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.19915550170100, 0.00000000000000 ] + - [ -0.67848145600468, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19915550170100, 0.00000000000000 ] + - [ 0.67848145600468, 0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67848145600468, -0.00000000000000 ] + - [ -0.19915550170100, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67848145600468, -0.00000000000000 ] + - [ 0.19915550170100, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0816384669, 0.0381984212, 0.7000903828, -0.0418269912, 0.0000000000, 0.0000000000, 0.2498341874, 0.0320415479, 0.0000000000, 0.0000000000, 0.6403066240, -0.1629835735 ] + - [ 0.7008045763, -0.0273676310, 0.0850053897, 0.0299673553, -0.0000000000, 0.0000000000, 0.6604339365, -0.0195763517, 0.0000000000, 0.0000000000, -0.2313613256, 0.0995777034 ] + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0307167509, 0.0847374762, 0.4654625080, -0.5246148063, 0.0000000000, -0.0000000000, -0.1993162439, 0.1540026523, -0.0000000000, 0.0000000000, -0.3375183659, 0.5680119459 ] + - [ 0.4761918307, -0.5148955056, 0.0812980077, -0.0389177673, 0.0000000000, -0.0000000000, -0.4531547440, 0.4808398860, -0.0000000000, 0.0000000000, 0.0931850929, -0.2340092316 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08163846693453, 0.03819842120447 ] + - [ 0.70080457626049, -0.02736763099768 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03071675091064, 0.08473747623943 ] + - [ 0.47619183069608, -0.51489550562457 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70009038283718, -0.04182699120133 ] + - [ 0.08500538971701, 0.02996735532198 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.46546250803174, -0.52461480626348 ] + - [ 0.08129800766864, -0.03891776734403 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.49999999999921, 0.50000000000079 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24983418741086, 0.03204154785511 ] + - [ 0.66043393648989, -0.01957635165877 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.19931624385827, 0.15400265232270 ] + - [ -0.45315474400816, 0.48083988602725 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64030662404134, -0.16298357346856 ] + - [ -0.23136132557814, 0.09957770340254 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.33751836587577, 0.56801194592046 ] + - [ 0.09318509288933, -0.23400923155167 ] + +- q-position: [ 0.1666667, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ -0.0229715966, 0.0000000000, -0.6904241281, 0.0000000000, -0.1509530692, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0289629681, 0.0208634485, -0.1517538544, -0.0019916951, 0.6896792329, 0.0059346102, 0.2427970618, -0.0650973197, 0.0000000000, 0.0000000000, -0.6607002727, 0.0169432981 ] + - [ -0.7032346072, -0.0604917839, 0.0157472682, 0.0057747495, 0.0349918541, -0.0172068943, -0.6544139558, 0.0924894603, -0.0000000000, 0.0000000000, -0.2502170523, -0.0240728267 ] + - [ -0.0000000000, 0.0229715966, -0.0000000000, 0.6904241281, -0.0000000000, 0.1509530692, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0208634485, -0.0289629681, -0.0019916951, 0.1517538544, 0.0059346102, -0.6896792329, 0.0650973197, 0.2427970618, 0.0000000000, -0.0000000000, -0.0169432981, -0.6607002727 ] + - [ -0.0604917839, 0.7032346072, 0.0057747495, -0.0157472682, -0.0172068943, -0.0349918541, -0.0924894603, -0.6544139558, 0.0000000000, -0.0000000000, 0.0240728267, -0.2502170523 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.02297159660603, 0.00000000000000 ] + - [ 0.02896296805401, 0.02086344854508 ] + - [ -0.70323460724421, -0.06049178390294 ] + - # atom 2 + - [ -0.00000000000004, 0.02297159660603 ] + - [ 0.02086344854513, -0.02896296805398 ] + - [ -0.06049178390404, 0.70323460724412 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.69042412808697, 0.00000000000000 ] + - [ -0.15175385437455, -0.00199169508225 ] + - [ 0.01574726824009, 0.00577474947454 ] + - # atom 2 + - [ -0.00000000000108, 0.69042412808697 ] + - [ -0.00199169508249, 0.15175385437455 ] + - [ 0.00577474947456, -0.01574726824008 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.15095306921266, 0.00000000000000 ] + - [ 0.68967923285527, 0.00593461015045 ] + - [ 0.03499185409181, -0.01720689434557 ] + - # atom 2 + - [ -0.00000000000024, 0.15095306921266 ] + - [ 0.00593461015153, -0.68967923285526 ] + - [ -0.01720689434552, -0.03499185409184 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24279706178691, -0.06509731967135 ] + - [ -0.65441395576499, 0.09248946026044 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.06509731967097, 0.24279706178702 ] + - [ -0.09248946025941, -0.65441395576513 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66070027274774, 0.01694329809430 ] + - [ -0.25021705228649, -0.02407282671010 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01694329809326, -0.66070027274776 ] + - [ 0.02407282671049, -0.25021705228645 ] + +- q-position: [ 0.1666667, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1374262019, 0.1324128267, 0.0000000000, 0.0000000000, -0.5553683079, 0.3938869444, 0.1088431890, 0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.6926173145, 0.0000000000, -0.1310636853, 0.0000000000, -0.0557096578, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.0717499381, -0.0028767599, -0.0822771089, -0.0114413198, -0.6984732969, -0.0088485951, -0.1036648478, -0.0267384596, -0.6985713059, -0.0231686129, 0.0000000000, -0.0000000000 ] + - [ -0.1228805150, 0.0050304318, -0.6890829215, 0.0329637874, 0.0934232065, -0.0150098079, 0.6980464831, 0.0356337127, -0.1055455406, 0.0179299957, -0.0000000000, 0.0000000000 ] + - [ 0.6690169519, -0.1792625520, -0.1265977986, 0.0339217779, -0.0538113973, 0.0144187204, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019 ] + - [ -0.0700496785, 0.0157915137, -0.0824348159, 0.0102434165, -0.6769635814, 0.1722311052, 0.1070529763, -0.0010030683, 0.6807645442, -0.1584243968, 0.0000000000, -0.0000000000 ] + - [ -0.1173914914, 0.0366628416, -0.6570713343, 0.2101883573, 0.0863550638, -0.0386780662, -0.6834838095, 0.1462482009, 0.0973085392, -0.0446362419, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.69261731454875, 0.00000000000000 ] + - [ -0.07174993814129, -0.00287675994450 ] + - [ -0.12288051502047, 0.00503043184232 ] + - # atom 2 + - [ 0.66901695185781, -0.17926255197228 ] + - [ -0.07004967854716, 0.01579151374940 ] + - [ -0.11739149144013, 0.03666284159307 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.13106368533504, 0.00000000000000 ] + - [ -0.08227710889038, -0.01144131982549 ] + - [ -0.68908292147035, 0.03296378736709 ] + - # atom 2 + - [ -0.12659779855377, 0.03392177788590 ] + - [ -0.08243481586158, 0.01024341645045 ] + - [ -0.65707133433384, 0.21018835728089 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.05570965781327, 0.00000000000000 ] + - [ -0.69847329694609, -0.00884859511408 ] + - [ 0.09342320649208, -0.01500980788797 ] + - # atom 2 + - [ -0.05381139725558, 0.01441872043816 ] + - [ -0.67696358143161, 0.17223110519742 ] + - [ 0.08635506378074, -0.03867806618123 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.10366484780599, -0.02673845955176 ] + - [ 0.69804648314540, 0.03563371266782 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.10705297634283, -0.00100306828350 ] + - [ -0.68348380950670, 0.14624820085174 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69857130594408, -0.02316861285759 ] + - [ -0.10554554062309, 0.01792999566149 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68076454417218, -0.15842439682131 ] + - [ 0.09730853918173, -0.04463624191348 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189241, 0.18301270189150 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ -0.0091727865, 0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, 0.0000000000, 0.1750441813, 0.0000000000, -0.6768281195, 0.0000000000, 0.1061283719, 0.0000000000 ] + - [ 0.1557365117, -0.0000000000, 0.2030119447, -0.0000000000, 0.6591906319, -0.0000000000, -0.2359104349, 0.0000000000, 0.0432906658, -0.0000000000, 0.6651858274, -0.0000000000 ] + - [ -0.6896825349, -0.0000000000, 0.0368466621, -0.0000000000, 0.1515926271, -0.0000000000, -0.6431996590, -0.0000000000, -0.2000740237, -0.0000000000, -0.2150920355, -0.0000000000 ] + - [ -0.0091727865, -0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, -0.0000000000, -0.1750441813, -0.0000000000, 0.6768281195, 0.0000000000, -0.1061283719, -0.0000000000 ] + - [ 0.1557365117, 0.0000000000, 0.2030119447, -0.0000000000, 0.6591906319, -0.0000000000, 0.2359104349, 0.0000000000, -0.0432906658, -0.0000000000, -0.6651858274, -0.0000000000 ] + - [ -0.6896825349, -0.0000000000, 0.0368466621, 0.0000000000, 0.1515926271, 0.0000000000, 0.6431996590, 0.0000000000, 0.2000740237, 0.0000000000, 0.2150920355, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.00917278651260, 0.00000000000000 ] + - [ 0.15573651170999, -0.00000000000000 ] + - [ -0.68968253487238, -0.00000000000000 ] + - # atom 2 + - [ -0.00917278651260, -0.00000000000000 ] + - [ 0.15573651170999, 0.00000000000000 ] + - [ -0.68968253487238, -0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, -0.00000000000000 ] + - [ 0.03684666210075, -0.00000000000000 ] + - # atom 2 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, -0.00000000000000 ] + - [ 0.03684666210075, 0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, -0.00000000000000 ] + - [ 0.15159262707676, -0.00000000000000 ] + - # atom 2 + - [ -0.20612468599030, -0.00000000000000 ] + - [ 0.65919063194297, -0.00000000000000 ] + - [ 0.15159262707676, 0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.17504418127870, 0.00000000000000 ] + - [ -0.23591043494174, 0.00000000000000 ] + - [ -0.64319965895985, -0.00000000000000 ] + - # atom 2 + - [ -0.17504418127870, -0.00000000000000 ] + - [ 0.23591043494174, 0.00000000000000 ] + - [ 0.64319965895985, 0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.67682811945392, 0.00000000000000 ] + - [ 0.04329066578701, -0.00000000000000 ] + - [ -0.20007402373168, -0.00000000000000 ] + - # atom 2 + - [ 0.67682811945392, 0.00000000000000 ] + - [ -0.04329066578701, -0.00000000000000 ] + - [ 0.20007402373168, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.10612837187547, 0.00000000000000 ] + - [ 0.66518582737557, -0.00000000000000 ] + - [ -0.21509203551444, -0.00000000000000 ] + - # atom 2 + - [ -0.10612837187547, -0.00000000000000 ] + - [ -0.66518582737557, -0.00000000000000 ] + - [ 0.21509203551444, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.3459939779, -0.0180790041, 0.0000000000, 0.0000000000, 0.6160195267, 0.0219376283, 0.1182411365, 0.0042758169, 0.6968314256, -0.0206570889, 0.0000000000, 0.0000000000 ] + - [ 0.6162777487, 0.0127692338, -0.0000000000, 0.0000000000, -0.3444279467, -0.0375242946, 0.6971185974, -0.0051392851, -0.1180019741, 0.0086477209, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019 ] + - [ 0.3388837096, 0.0720868540, 0.0000000000, 0.0000000000, 0.5893512944, 0.1806277074, -0.1131055046, -0.0347331800, -0.6784339186, -0.1604000285, -0.0000000000, -0.0000000000 ] + - [ 0.5919736727, 0.1718385511, 0.0000000000, 0.0000000000, -0.3229798469, -0.1253901975, -0.6746950020, -0.1754634015, 0.1162193492, 0.0221881013, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.34599397792702, -0.01807900410279 ] + - [ 0.61627774867971, 0.01276923377319 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33888370959845, 0.07208685400200 ] + - [ 0.59197367272506, 0.17183855111497 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.61601952673152, 0.02193762827565 ] + - [ -0.34442794669748, -0.03752429459525 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.58935129436613, 0.18062770739245 ] + - [ -0.32297984691546, -0.12539019753386 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11824113648234, 0.00427581694063 ] + - [ 0.69711859735711, -0.00513928513599 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.11310550460044, -0.03473318004770 ] + - [ -0.67469500204496, -0.17546340145001 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69683142560566, -0.02065708888596 ] + - [ -0.11800197409443, 0.00864772091148 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67843391858231, -0.16040002852214 ] + - [ 0.11621934919952, 0.02218810128846 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2056607452, -0.0041723037, 0.0129560994, 0.0130482282, 0.7931159354, -0.0993346323, 0.0000000000, 0.0000000000, -0.1392970205, -0.0295093564, 0.5451528032, 0.0313342638 ] + - [ -0.8694983607, -0.0188319286, -0.3407210874, -0.0231227690, -0.0027223070, 0.0144410257, 0.0000000000, 0.0000000000, -0.2074147731, -0.0064714676, 0.2890912684, 0.0118302029 ] + - [ 0.1061541212, 0.0287661969, -0.0649082037, -0.0213620791, 0.0831865378, 0.0300284574, 0.0000000000, 0.0000000000, -0.8693404937, -0.2475342728, -0.3825502911, -0.1097353703 ] + - [ 0.2680937799, 0.0504796392, 0.0879848679, 0.0084022388, -0.5916518813, 0.0137464075, 0.0000000000, 0.0000000000, -0.3260999488, -0.0384651134, 0.6682165454, 0.1148502985 ] + - [ 0.3264811883, 0.0905294559, -0.8873349070, -0.2884298463, -0.0458263468, -0.0268535836, 0.0000000000, 0.0000000000, 0.1047097125, 0.0291855163, -0.0042496942, -0.0020714009 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20566074520645, -0.00417230370374 ] + - [ -0.86949836068542, -0.01883192859750 ] + - # atom 2 + - [ 0.10615412117025, 0.02876619689756 ] + - [ 0.26809377989474, 0.05047963917647 ] + - [ 0.32648118827261, 0.09052945588421 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.01295609941247, 0.01304822816332 ] + - [ -0.34072108740861, -0.02312276895248 ] + - # atom 2 + - [ -0.06490820371385, -0.02136207905713 ] + - [ 0.08798486794611, 0.00840223878271 ] + - [ -0.88733490702365, -0.28842984627661 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.79311593535690, -0.09933463226739 ] + - [ -0.00272230704073, 0.01444102568345 ] + - # atom 2 + - [ 0.08318653784220, 0.03002845740430 ] + - [ -0.59165188131908, 0.01374640753007 ] + - [ -0.04582634684948, -0.02685358357136 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13929702048443, -0.02950935642867 ] + - [ -0.20741477314605, -0.00647146755533 ] + - # atom 2 + - [ -0.86934049365487, -0.24753427280514 ] + - [ -0.32609994883494, -0.03846511338060 ] + - [ 0.10470971251749, 0.02918551629644 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.54515280315434, 0.03133426380634 ] + - [ 0.28909126844509, 0.01183020289676 ] + - # atom 2 + - [ -0.38255029107562, -0.10973537026894 ] + - [ 0.66821654542663, 0.11485029846931 ] + - [ -0.00424969416840, -0.00207140094975 ] + +- q-position: [ 0.1666667, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1692908184, -0.1949087854, 0.6418477803, 0.1462279422, 0.0000000000, 0.0000000000, 0.1380850955, -0.0026331984, 0.0000000000, 0.0000000000, 0.6934509010, 0.0071708112 ] + - [ 0.6433122525, 0.1396442981, 0.2359508639, -0.1047664337, -0.0000000000, 0.0000000000, 0.6934861098, 0.0016087993, 0.0000000000, 0.0000000000, -0.1380406933, -0.0043811342 ] + - [ 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0181146382, 0.2575280096, -0.3504561484, -0.5572536875, -0.0000000000, -0.0000000000, 0.0995028599, 0.0957789550, 0.0000000000, 0.0000000000, 0.4852733053, 0.4954143638 ] + - [ -0.3561470260, -0.5536338863, -0.2409235117, -0.0927614002, -0.0000000000, -0.0000000000, 0.4892311380, 0.4915063237, 0.0000000000, 0.0000000000, -0.0945115806, -0.1007074400 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.16929081844464, -0.19490878539639 ] + - [ 0.64331225247081, 0.13964429808119 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01811463815179, 0.25752800958144 ] + - [ -0.35614702601525, -0.55363388626975 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64184778030331, 0.14622794221819 ] + - [ 0.23595086394287, -0.10476643374175 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.35045614840057, -0.55725368748344 ] + - [ -0.24092351166035, -0.09276140018130 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.13808509554375, -0.00263319841545 ] + - [ 0.69348610975257, 0.00160879925033 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09950285989555, 0.09577895498400 ] + - [ 0.48923113800524, 0.49150632372419 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69345090101710, 0.00717081120571 ] + - [ -0.13804069330508, -0.00438113422229 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.48527330529895, 0.49541436375928 ] + - [ -0.09451158059785, -0.10070744003359 ] + +- q-position: [ 0.1666667, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0439855869, 0.0000000000, 0.7050200939, -0.0000000000, 0.0318109306, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0153167738, -0.0225653611, 0.0314044041, -0.0079278292, -0.6748315191, 0.2069046512, 0.1715153039, -0.0161976620, 0.0000000000, -0.0000000000, -0.6757717990, -0.1168443922 ] + - [ -0.6993875652, 0.0904350745, 0.0433367242, -0.0044168349, 0.0065924256, -0.0271567813, -0.6820224739, 0.0718712829, -0.0000000000, -0.0000000000, -0.1700675567, -0.0275116317 ] + - [ 0.0113843076, -0.0424868144, 0.1824726275, -0.6809971168, 0.0082332747, -0.0307269994, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0257607378, 0.0089545222, 0.0004703630, -0.0323861981, 0.0251952968, 0.7053880569, -0.0287456871, 0.1698633250, 0.0000000000, -0.0000000000, 0.2877656278, -0.6225038793 ] + - [ -0.0936612477, 0.6989628314, 0.0069500347, -0.0430032221, -0.0245251911, -0.0133964864, 0.1070980771, -0.6773847785, 0.0000000000, -0.0000000000, 0.0705909182, -0.1571521110 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.04398558692874, 0.00000000000000 ] + - [ -0.01531677382501, -0.02256536107109 ] + - [ -0.69938756520473, 0.09043507449467 ] + - # atom 2 + - [ 0.01138430760712, -0.04248681439896 ] + - [ -0.02576073781353, 0.00895452220822 ] + - [ -0.09366124772536, 0.69896283144126 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.70502009392378, -0.00000000000000 ] + - [ 0.03140440407862, -0.00792782915001 ] + - [ 0.04333672418086, -0.00441683488536 ] + - # atom 2 + - [ 0.18247262748673, -0.68099711677392 ] + - [ 0.00047036295321, -0.03238619812910 ] + - [ 0.00695003468410, -0.04300322210047 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.03181093060933, 0.00000000000000 ] + - [ -0.67483151908423, 0.20690465122668 ] + - [ 0.00659242561703, -0.02715678128004 ] + - # atom 2 + - [ 0.00823327468410, -0.03072699943385 ] + - [ 0.02519529682546, 0.70538805693507 ] + - [ -0.02452519109418, -0.01339648636031 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.17151530388497, -0.01619766199075 ] + - [ -0.68202247394610, 0.07187128294197 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02874568712943, 0.16986332503568 ] + - [ 0.10709807708230, -0.67738477851555 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67577179897537, -0.11684439220124 ] + - [ -0.17006755669590, -0.02751163172561 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.28776562780160, -0.62250387929332 ] + - [ 0.07059091823391, -0.15715211097409 ] + +- q-position: [ 0.1666667, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1038322370, -0.0684837285, -0.6706146351, -0.1865605978, 0.0000000000, 0.0000000000, 0.0446772657, 0.0186849012, 0.0000000000, 0.0000000000, 0.6856583645, 0.1659139042 ] + - [ -0.6929021982, 0.0664483955, 0.1142057589, -0.0492767607, -0.0000000000, 0.0000000000, -0.7053960006, -0.0084438576, 0.0000000000, 0.0000000000, 0.0479067222, -0.0070802240 ] + - [ 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, -0.3535533906, 0.6123724357, 0.0000000000, -0.0000000000, 0.3535533906, -0.6123724357, -0.0000000000, 0.0000000000 ] + - [ -0.1112247671, 0.0556794907, -0.4968735346, 0.4874890113, 0.0000000000, -0.0000000000, -0.0385202320, 0.0293491965, -0.0000000000, 0.0000000000, -0.4865148381, 0.5108406099 ] + - [ -0.2889051005, 0.6332951037, 0.0144279528, -0.1235434688, 0.0000000000, -0.0000000000, 0.3600105955, -0.6066689274, -0.0000000000, 0.0000000000, -0.0178217073, 0.0450285505 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.10383223697947, -0.06848372849393 ] + - [ -0.69290219816853, 0.06644839553087 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.11122476711133, 0.05567949070908 ] + - [ -0.28890510051348, 0.63329510371761 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67061463512173, -0.18656059781198 ] + - [ 0.11420575885847, -0.04927676073112 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.49687353461099, 0.48748901125932 ] + - [ 0.01442795281981, -0.12354346879549 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, 0.61237243569598 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04467726574138, 0.01868490122279 ] + - [ -0.70539600059881, -0.00844385761165 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.03852023199682, 0.02934919649228 ] + - [ 0.36001059549672, -0.60666892744088 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, -0.61237243569598 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.68565836447972, 0.16591390421290 ] + - [ 0.04790672224378, -0.00708022398578 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.48651483812902, 0.51084060985053 ] + - [ -0.01782170728570, 0.04502855046805 ] + +- q-position: [ 0.1666667, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0816384669, 0.0381984212, 0.7000903828, -0.0418269912, 0.0000000000, 0.0000000000, 0.2498341874, 0.0320415479, 0.0000000000, 0.0000000000, 0.6403066240, -0.1629835735 ] + - [ 0.7008045763, -0.0273676310, 0.0850053897, 0.0299673553, -0.0000000000, 0.0000000000, 0.6604339365, -0.0195763517, 0.0000000000, 0.0000000000, -0.2313613256, 0.0995777034 ] + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0307167509, 0.0847374762, 0.4654625080, -0.5246148063, 0.0000000000, -0.0000000000, -0.1993162439, 0.1540026523, -0.0000000000, 0.0000000000, -0.3375183659, 0.5680119459 ] + - [ 0.4761918307, -0.5148955056, 0.0812980077, -0.0389177673, 0.0000000000, -0.0000000000, -0.4531547440, 0.4808398860, -0.0000000000, 0.0000000000, 0.0931850929, -0.2340092316 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: 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1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24983418741086, 0.03204154785511 ] + - [ 0.66043393648989, -0.01957635165877 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.19931624385827, 0.15400265232270 ] + - [ -0.45315474400816, 0.48083988602725 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64030662404134, -0.16298357346856 ] + - [ -0.23136132557814, 0.09957770340254 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.33751836587577, 0.56801194592046 ] + - [ 0.09318509288933, -0.23400923155167 ] + +- q-position: [ 0.1666667, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1274948739, 0.0302112851, -0.0975749517, 0.0505749365, 0.7090343489, 0.0448161598, 0.0079601425, -0.0008897389, 0.0000000000, 0.0000000000, 0.6816973326, 0.0352141328 ] + - [ 0.6236720419, -0.4206451431, 0.4154736859, -0.4606918227, 0.2069270004, -0.0502480010, 0.0248687602, -0.0510786703, 0.0000000000, 0.0000000000, 0.0176250803, -0.0188078215 ] + - [ 0.0824979081, -0.0203539850, 0.1041129116, -0.0187119636, -0.6323663558, -0.2188784468, -0.0342852463, -0.0169766720, 0.0000000000, 0.0000000000, 0.6933865219, 0.2270388466 ] + - [ 0.0789902782, 0.0346864799, -0.0425223960, 0.0372996011, 0.0315515969, 0.0207541867, -0.9286616796, -0.3537502343, 0.0000000000, 0.0000000000, -0.0192622085, -0.0029923215 ] + - [ -0.5482883322, -0.3188107313, 0.7337893478, 0.2241207446, 0.0241248357, 0.0107205038, -0.0557501788, -0.0677115006, 0.0000000000, 0.0000000000, -0.0248639615, -0.0073908138 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12749487386990, 0.03021128513245 ] + - [ 0.62367204194906, -0.42064514308775 ] + - # atom 2 + - [ 0.08249790805378, -0.02035398498335 ] + - [ 0.07899027824930, 0.03468647991784 ] + - [ -0.54828833218171, -0.31881073128704 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09757495171126, 0.05057493652181 ] + - [ 0.41547368586182, -0.46069182274810 ] + - # atom 2 + - [ 0.10411291162139, -0.01871196356689 ] + - [ -0.04252239595978, 0.03729960107230 ] + - [ 0.73378934778254, 0.22412074455424 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70903434887940, 0.04481615983323 ] + - [ 0.20692700040595, -0.05024800102384 ] + - # atom 2 + - [ -0.63236635576668, -0.21887844683150 ] + - [ 0.03155159687118, 0.02075418666710 ] + - [ 0.02412483573391, 0.01072050379176 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00796014249995, -0.00088973890038 ] + - [ 0.02486876017387, -0.05107867027672 ] + - # atom 2 + - [ -0.03428524627817, -0.01697667201275 ] + - [ -0.92866167963153, -0.35375023426591 ] + - [ -0.05575017878043, -0.06771150055915 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.68169733258476, 0.03521413284125 ] + - [ 0.01762508029570, -0.01880782145981 ] + - # atom 2 + - [ 0.69338652189598, 0.22703884661056 ] + - [ -0.01926220854529, -0.00299232151986 ] + - [ -0.02486396145121, -0.00739081383529 ] + +- q-position: [ 0.1666667, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1524478241, 0.0152277162, 0.0000000000, 0.0000000000, -0.6892404502, -0.0384106684, 0.0350708789, -0.0435523586, 0.0000000000, 0.0000000000, -0.7016628365, -0.0673979920 ] + - [ -0.6900144408, -0.0201952724, -0.0000000000, 0.0000000000, 0.1506065813, 0.0281048056, 0.7038980452, 0.0374268287, 0.0000000000, 0.0000000000, 0.0282226903, 0.0482727070 ] + - [ 0.0000000000, -0.0000000000, 0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, -0.0000000000 ] + - [ 0.1433120675, -0.0541652447, -0.0000000000, 0.0000000000, 0.6756965638, -0.1412866985, 0.0226036878, -0.0511453593, 0.0000000000, -0.0000000000, -0.6951981391, 0.1165022442 ] + - [ 0.6717296900, -0.1590817435, -0.0000000000, 0.0000000000, -0.1527488454, 0.0118326939, 0.6896000770, -0.1460306795, 0.0000000000, -0.0000000000, 0.0397549214, 0.0393232846 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15244782413571, 0.01522771623501 ] + - [ -0.69001444082640, -0.02019527235736 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.14331206751919, -0.05416524465763 ] + - [ 0.67172969001366, -0.15908174354307 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68924045015220, -0.03841066842091 ] + - [ 0.15060658128270, 0.02810480563503 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67569656384749, -0.14128669852200 ] + - [ -0.15274884542731, 0.01183269394811 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03507087891930, -0.04355235857797 ] + - [ 0.70389804517975, 0.03742682869613 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.02260368783966, -0.05114535933908 ] + - [ 0.68960007697778, -0.14603067946963 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70166283654565, -0.06739799199406 ] + - [ 0.02822269030234, 0.04827270696755 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.69519813909636, 0.11650224423195 ] + - [ 0.03975492137226, 0.03932328461054 ] + +- q-position: [ 0.1666667, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.1004607650, 0.0000000000, -0.6353677711, 0.0000000000, -0.2936246415, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.5021927758, -0.0000000000, 0.1411968482, 0.0000000000, -0.4773529784, -0.0000000000, -0.0060393611, 0.0000000000, -0.7070809898, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.4875551770, -0.0000000000, -0.2763534792, -0.0000000000, 0.4311829124, 0.0000000000, -0.7070809898, -0.0000000000, 0.0060393611, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1004607650, 0.0000000000, 0.6353677711, -0.0000000000, 0.2936246415, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, -0.0000000000 ] + - [ 0.5021927758, -0.0000000000, -0.1411968482, -0.0000000000, 0.4773529784, -0.0000000000, -0.0060393611, 0.0000000000, -0.7070809898, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.4875551770, -0.0000000000, 0.2763534792, 0.0000000000, -0.4311829124, -0.0000000000, -0.7070809898, 0.0000000000, 0.0060393611, 0.0000000000, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.10046076497105, 0.00000000000000 ] + - [ -0.50219277579762, -0.00000000000019 ] + - [ -0.48755517701908, -0.00000000000054 ] + - # atom 2 + - [ -0.10046076497105, 0.00000000000016 ] + - [ 0.50219277579762, -0.00000000000060 ] + - [ 0.48755517701909, -0.00000000000023 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.63536777114046, 0.00000000000000 ] + - [ 0.14119684820379, 0.00000000000030 ] + - [ -0.27635347917716, -0.00000000000055 ] + - # atom 2 + - [ 0.63536777114046, -0.00000000000100 ] + - [ -0.14119684820379, -0.00000000000007 ] + - [ 0.27635347917716, 0.00000000000012 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.29362464150244, 0.00000000000000 ] + - [ -0.47735297840696, -0.00000000000070 ] + - [ 0.43118291235689, 0.00000000000101 ] + - # atom 2 + - [ 0.29362464150244, -0.00000000000046 ] + - [ 0.47735297840696, -0.00000000000005 ] + - [ -0.43118291235689, -0.00000000000034 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000001 ] + - [ -0.70708098978671, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000002 ] + - [ -0.70708098978671, 0.00000000000109 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70708098978671, -0.00000000000043 ] + - [ 0.00603936107912, 0.00000000000001 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.70708098978671, 0.00000000000068 ] + - [ 0.00603936107912, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ -0.0134962677, 0.0000000000, -0.6586215158, 0.0000000000, -0.2569738306, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0473978444, 0.0297354350, 0.2553695234, 0.0004739779, -0.6569990267, -0.0027765063, 0.2619380606, -0.0091353571, -0.6567322029, 0.0027948616, 0.0000000000, 0.0000000000 ] + - [ -0.6817903960, -0.1784627549, 0.0315561181, -0.0028446669, -0.0450703973, 0.0166637199, -0.6566395889, 0.0113775190, -0.2620741998, -0.0034808263, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, 0.0134962677, -0.0000000000, 0.6586215158, -0.0000000000, 0.2569738306, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.0297354350, -0.0473978444, 0.0004739779, -0.2553695234, -0.0027765063, 0.6569990267, 0.0091353571, 0.2619380606, -0.0027948616, -0.6567322029, -0.0000000000, -0.0000000000 ] + - [ -0.1784627549, 0.6817903960, -0.0028446669, -0.0315561181, 0.0166637199, 0.0450703973, -0.0113775190, -0.6566395889, 0.0034808263, -0.2620741998, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.01349626771788, 0.00000000000000 ] + - [ 0.04739784442268, 0.02973543501515 ] + - [ -0.68179039602366, -0.17846275492699 ] + - # atom 2 + - [ 0.00000000000000, 0.01349626771788 ] + - [ 0.02973543501515, -0.04739784442268 ] + - [ -0.17846275492699, 0.68179039602366 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.65862151583874, 0.00000000000000 ] + - [ 0.25536952343301, 0.00047397793057 ] + - [ 0.03155611812495, -0.00284466688385 ] + - # atom 2 + - [ -0.00000000000000, 0.65862151583874 ] + - [ 0.00047397793057, -0.25536952343301 ] + - [ -0.00284466688385, -0.03155611812495 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.25697383063644, 0.00000000000000 ] + - [ -0.65699902671765, -0.00277650628086 ] + - [ -0.04507039729510, 0.01666371989186 ] + - # atom 2 + - [ -0.00000000000000, 0.25697383063644 ] + - [ -0.00277650628086, 0.65699902671765 ] + - [ 0.01666371989186, 0.04507039729511 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.26193806063925, -0.00913535709473 ] + - [ -0.65663958889178, 0.01137751903243 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00913535709473, 0.26193806063925 ] + - [ -0.01137751903243, -0.65663958889178 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.65673220294713, 0.00279486162673 ] + - [ -0.26207419981540, -0.00348082631268 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00279486162673, -0.65673220294713 ] + - [ 0.00348082631268, -0.26207419981540 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.1666667, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.1700968603, 0.0000000000, 0.6319777924, 0.0000000000, 0.2677146391, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2348575549, 0.0361714196, -0.2051008680, -0.0138277949, 0.6333898177, 0.0096603399, -0.1216510416, -0.0848489735, 0.0000000000, -0.0000000000, -0.6903042818, -0.0384925232 ] + - [ -0.6254223694, -0.1531256846, 0.2301286203, 0.0733983248, -0.1458784477, -0.0759760958, 0.6824586748, 0.1106879984, -0.0000000000, 0.0000000000, -0.1370374178, 0.0567368518 ] + - [ 0.0121810502, -0.1696601424, 0.0452574679, -0.6303552107, 0.0191716969, -0.2670272908, 0.0000000000, 0.0000000000, -0.0506376377, 0.7052913084, 0.0000000000, 0.0000000000 ] + - [ 0.0192598296, 0.2368448894, -0.0284800649, 0.2035840364, 0.0549941238, -0.6310718103, 0.0933428538, -0.1152624651, 0.0000000000, -0.0000000000, 0.0878280647, -0.6857754055 ] + - [ -0.1975205576, 0.6128509156, 0.0896899477, -0.2242815401, -0.0862277404, 0.1400630766, -0.1592763375, 0.6727798482, 0.0000000000, -0.0000000000, -0.0467775988, -0.1407486429 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.17009686033687, 0.00000000000000 ] + - [ -0.23485755488648, 0.03617141959923 ] + - [ -0.62542236940060, -0.15312568456596 ] + - # atom 2 + - [ 0.01218105017412, -0.16966014238210 ] + - [ 0.01925982956438, 0.23684488942815 ] + - [ -0.19752055764560, 0.61285091558048 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.63197779240128, 0.00000000000000 ] + - [ -0.20510086799911, -0.01382779494489 ] + - [ 0.23012862026811, 0.07339832476341 ] + - # atom 2 + - [ 0.04525746790931, -0.63035521072395 ] + - [ -0.02848006490795, 0.20358403638268 ] + - [ 0.08968994765536, -0.22428154011010 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.26771463914987, 0.00000000000000 ] + - [ 0.63338981771304, 0.00966033991829 ] + - [ -0.14587844770059, -0.07597609578959 ] + - # atom 2 + - [ 0.01917169691065, -0.26702729083880 ] + - [ 0.05499412379988, -0.63107181025409 ] + - [ -0.08622774042399, 0.14006307656316 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12165104159422, -0.08484897352188 ] + - [ 0.68245867477183, 0.11068799844611 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09334285382250, -0.11526246513478 ] + - [ -0.15927633750477, 0.67277984815420 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063763765561, 0.70529130836319 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69030428177166, -0.03849252315759 ] + - [ -0.13703741778929, 0.05673685181890 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08782806467825, -0.68577540552735 ] + - [ -0.04677759883590, -0.14074864289159 ] + +- q-position: [ 0.1666667, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ -0.0229715966, 0.0000000000, -0.6904241281, 0.0000000000, -0.1509530692, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0289629681, 0.0208634485, -0.1517538544, -0.0019916951, 0.6896792329, 0.0059346102, 0.2427970618, -0.0650973197, 0.0000000000, 0.0000000000, -0.6607002727, 0.0169432981 ] + - [ -0.7032346072, -0.0604917839, 0.0157472682, 0.0057747495, 0.0349918541, -0.0172068943, -0.6544139558, 0.0924894603, -0.0000000000, 0.0000000000, -0.2502170523, -0.0240728267 ] + - [ -0.0000000000, 0.0229715966, -0.0000000000, 0.6904241281, -0.0000000000, 0.1509530692, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0208634485, -0.0289629681, -0.0019916951, 0.1517538544, 0.0059346102, -0.6896792329, 0.0650973197, 0.2427970618, 0.0000000000, -0.0000000000, -0.0169432981, -0.6607002727 ] + - [ -0.0604917839, 0.7032346072, 0.0057747495, -0.0157472682, -0.0172068943, -0.0349918541, -0.0924894603, -0.6544139558, 0.0000000000, -0.0000000000, 0.0240728267, -0.2502170523 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.02297159660603, 0.00000000000000 ] + - [ 0.02896296805401, 0.02086344854508 ] + - [ -0.70323460724421, -0.06049178390294 ] + - # atom 2 + - [ -0.00000000000004, 0.02297159660603 ] + - [ 0.02086344854513, -0.02896296805398 ] + - [ -0.06049178390404, 0.70323460724412 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.69042412808697, 0.00000000000000 ] + - [ -0.15175385437455, -0.00199169508225 ] + - [ 0.01574726824009, 0.00577474947454 ] + - # atom 2 + - [ -0.00000000000108, 0.69042412808697 ] + - [ -0.00199169508249, 0.15175385437455 ] + - [ 0.00577474947456, -0.01574726824008 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.15095306921266, 0.00000000000000 ] + - [ 0.68967923285527, 0.00593461015045 ] + - [ 0.03499185409181, -0.01720689434557 ] + - # atom 2 + - [ -0.00000000000024, 0.15095306921266 ] + - [ 0.00593461015153, -0.68967923285526 ] + - [ -0.01720689434552, -0.03499185409184 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24279706178691, -0.06509731967135 ] + - [ -0.65441395576499, 0.09248946026044 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.06509731967097, 0.24279706178702 ] + - [ -0.09248946025941, -0.65441395576513 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66070027274774, 0.01694329809430 ] + - [ -0.25021705228649, -0.02407282671010 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01694329809326, -0.66070027274776 ] + - [ 0.02407282671049, -0.25021705228645 ] + +- q-position: [ 0.1666667, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.2216986410, 0.0240008458, 0.0000000000, 0.0000000000, 0.6707968189, -0.0174728271, -0.0217198675, 0.0131620027, 0.7063643576, -0.0201097821, 0.0000000000, 0.0000000000 ] + - [ 0.6708039818, -0.0171956398, -0.0000000000, 0.0000000000, 0.2226423438, 0.0125185772, 0.7066047993, -0.0080415588, 0.0222268902, 0.0122864279, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, -0.0000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000 ] + - [ 0.1737357733, 0.1397934517, -0.0000000000, -0.0000000000, -0.4866801340, -0.4619698249, -0.0246652069, -0.0060513243, 0.5136947906, 0.4852552639, 0.0000000000, 0.0000000000 ] + - [ -0.4864891978, -0.4621708909, -0.0000000000, -0.0000000000, -0.1485799403, -0.1662838819, 0.5053312860, 0.4939588044, 0.0070289683, 0.0244046013, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22169864104588, 0.02400084575740 ] + - [ 0.67080398175226, -0.01719563975698 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.17373577325265, 0.13979345167411 ] + - [ -0.48648919782296, -0.46217089086496 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67079681892113, -0.01747282709312 ] + - [ 0.22264234382482, 0.01251857718958 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.48668013398154, -0.46196982493345 ] + - [ -0.14857994027623, -0.16628388191936 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02171986749648, 0.01316200265233 ] + - [ 0.70660479928565, -0.00804155884177 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02466520692269, -0.00605132426378 ] + - [ 0.50533128598217, 0.49395880440551 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70636435761236, -0.02010978212196 ] + - [ 0.02222689020194, 0.01228642787125 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.51369479056280, 0.48525526394956 ] + - [ 0.00702896832216, 0.02440460125080 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.1666667, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0794119373, 0.0000000000, -0.7023334139, 0.0000000000, 0.0205309523, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0105321591, -0.0000000000, -0.0218491831, 0.0000000000, -0.7066906585, -0.0000000000, -0.1210953336, -0.0000000000, 0.0000000000, -0.0000000000, -0.6966605487, -0.0000000000 ] + - [ 0.7025544946, 0.0000000000, -0.0790594016, -0.0000000000, 0.0129148432, 0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + - [ 0.0794119373, -0.0000000000, 0.7023334139, -0.0000000000, -0.0205309523, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0105321591, 0.0000000000, 0.0218491831, -0.0000000000, 0.7066906585, -0.0000000000, -0.1210953336, 0.0000000000, -0.0000000000, 0.0000000000, -0.6966605487, 0.0000000000 ] + - [ -0.7025544946, 0.0000000000, 0.0790594016, -0.0000000000, -0.0129148432, -0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.07941193731878, 0.00000000000000 ] + - [ 0.01053215913167, -0.00000000000029 ] + - [ 0.70255449456630, 0.00000000000087 ] + - # atom 2 + - [ 0.07941193731878, -0.00000000000012 ] + - [ -0.01053215913167, 0.00000000000031 ] + - [ -0.70255449456630, 0.00000000000023 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70233341385043, 0.00000000000000 ] + - [ -0.02184918306157, 0.00000000000001 ] + - [ -0.07905940164679, -0.00000000000009 ] + - # atom 2 + - [ 0.70233341385043, -0.00000000000110 ] + - [ 0.02184918306157, -0.00000000000005 ] + - [ 0.07905940164679, -0.00000000000003 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.02053095225469, 0.00000000000000 ] + - [ -0.70669065850878, -0.00000000000063 ] + - [ 0.01291484324134, 0.00000000000032 ] + - # atom 2 + - [ -0.02053095225469, 0.00000000000003 ] + - [ 0.70669065850878, -0.00000000000048 ] + - [ -0.01291484324134, -0.00000000000030 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12109533364603, -0.00000000000009 ] + - [ -0.69666054873888, 0.00000000000002 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12109533364603, 0.00000000000010 ] + - [ -0.69666054873888, 0.00000000000112 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, -0.00000000000040 ] + - [ 0.12109533364603, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, 0.00000000000069 ] + - [ 0.12109533364603, -0.00000000000021 ] + +- q-position: [ 0.1666667, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.1101986828, 0.0000000000, 0.6239988401, 0.0000000000, 0.3138179375, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0315982664, -0.0014663534, 0.3128980491, 0.0039341058, -0.6332656082, -0.0073076997, 0.2039514687, 0.0018613389, 0.0000000000, -0.0000000000, 0.6770337964, 0.0050569073 ] + - [ 0.6977012937, 0.0082797639, -0.1126945368, -0.0021731566, -0.0209181901, 0.0014136481, 0.6770526124, -0.0003063219, -0.0000000000, 0.0000000000, -0.2039595084, 0.0004302515 ] + - [ -0.1099157514, 0.0078915959, -0.6223967441, 0.0446860757, -0.3130122205, 0.0224732663, 0.0000000000, -0.0000000000, 0.7052913084, -0.0506376377, 0.0000000000, -0.0000000000 ] + - [ -0.0314121298, 0.0037254173, -0.3123764248, 0.0184833858, 0.6321630423, -0.0380607542, 0.2035611252, -0.0127489011, -0.0000000000, 0.0000000000, 0.6756576724, -0.0434401141 ] + - [ -0.6965029032, 0.0417055819, 0.1125608224, -0.0059027530, 0.0207632485, -0.0029080211, 0.6752923662, -0.0487909209, -0.0000000000, 0.0000000000, -0.2034050379, 0.0150351837 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.11019868276725, 0.00000000000000 ] + - [ 0.03159826641852, -0.00146635337932 ] + - [ 0.69770129367333, 0.00827976388770 ] + - # atom 2 + - [ -0.10991575136416, 0.00789159588985 ] + - [ -0.03141212980020, 0.00372541733293 ] + - [ -0.69650290316653, 0.04170558192936 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.62399884009068, 0.00000000000000 ] + - [ 0.31289804911163, 0.00393410577928 ] + - [ -0.11269453682236, -0.00217315662777 ] + - # atom 2 + - [ -0.62239674410443, 0.04468607571407 ] + - [ -0.31237642480890, 0.01848338577636 ] + - [ 0.11256082243357, -0.00590275295210 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.31381793747625, 0.00000000000000 ] + - [ -0.63326560822989, -0.00730769965107 ] + - [ -0.02091819007827, 0.00141364813173 ] + - # atom 2 + - [ -0.31301222050092, 0.02247326631642 ] + - [ 0.63216304228734, -0.03806075415670 ] + - [ 0.02076324854697, -0.00290802114291 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.20395146874520, 0.00186133887686 ] + - [ 0.67705261241734, -0.00030632191611 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.20356112523198, -0.01274890113025 ] + - [ 0.67529236620116, -0.04879092092494 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529130836319, -0.05063763765561 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67703379642565, 0.00505690732870 ] + - [ -0.20395950840637, 0.00043025152155 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.67565767241889, -0.04344011413146 ] + - [ -0.20340503788557, 0.01503518368727 ] + +- q-position: [ 0.3333333, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.6971029606, 0.0000000000, -0.0563200791, 0.0000000000, 0.1042857184, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0942776092, -0.0052401850, -0.1114668087, 0.0139366620, -0.6904015341, 0.0425548429, -0.0974149429, -0.0037688221, 0.6991216563, -0.0415335351, 0.0000000000, 0.0000000000 ] + - [ -0.0715082048, -0.0042792399, -0.6951427431, -0.0313932379, 0.1025843913, 0.0116506956, -0.7002667630, 0.0110718340, -0.0968570576, 0.0110718340, -0.0000000000, -0.0000000000 ] + - [ 0.6845415180, -0.1317400766, -0.0553052198, 0.0106434945, 0.1024065425, -0.0197081483, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.6943650748, 0.1336306210 ] + - [ 0.0915884725, -0.0229625529, -0.1068244516, 0.0347507772, -0.6699187384, 0.1722616522, 0.0963718153, -0.0147087840, -0.6786747375, 0.1729066961, 0.0000000000, -0.0000000000 ] + - [ -0.0710283634, 0.0093116503, -0.6885493870, 0.1005420826, 0.1029376470, -0.0079458718, 0.6855559304, -0.1432103041, 0.0930193625, -0.0291765885, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.69710296055984, 0.00000000000000 ] + - [ 0.09427760919949, -0.00524018497989 ] + - [ -0.07150820477120, -0.00427923989898 ] + - # atom 2 + - [ 0.68454151798793, -0.13174007656012 ] + - [ 0.09158847251484, -0.02296255293718 ] + - [ -0.07102836343546, 0.00931165030449 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.05632007913243, 0.00000000000000 ] + - [ -0.11146680868244, 0.01393666197925 ] + - [ -0.69514274312070, -0.03139323793706 ] + - # atom 2 + - [ -0.05530521980792, 0.01064349451453 ] + - [ -0.10682445164887, 0.03475077718397 ] + - [ -0.68854938699150, 0.10054208260808 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.10428571841449, 0.00000000000000 ] + - [ -0.69040153405224, 0.04255484294829 ] + - [ 0.10258439134413, 0.01165069557132 ] + - # atom 2 + - [ 0.10240654254371, -0.01970814830139 ] + - [ -0.66991873840022, 0.17226165220470 ] + - [ 0.10293764703207, -0.00794587177351 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.09741494289370, -0.00376882205796 ] + - [ -0.70026676300813, 0.01107183396855 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.09637181534227, -0.01470878398522 ] + - [ 0.68555593037161, -0.14321030414613 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69912165632340, -0.04153353513644 ] + - [ -0.09685705762236, 0.01107183396855 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.67867473751543, 0.17290669605218 ] + - [ 0.09301936251411, -0.02917658849414 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.69436507482950, 0.13363062095574 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ 0.4532765100, -0.0000000000, -0.3756662752, 0.0000000000, -0.3916825949, 0.0000000000, 0.0000000000, 0.0000000000, -0.5822763503, 0.0000000000, 0.4011910416, 0.0000000000 ] + - [ -0.5140675490, -0.0009102045, -0.1336036892, 0.0019910140, -0.4667665774, -0.0029629377, -0.1213089809, 0.0096453883, -0.3951994631, -0.0021271146, -0.5735803574, -0.0030872288 ] + - [ 0.1736923388, 0.0102520015, 0.5825306023, 0.0409760559, -0.3577040344, -0.0274363246, 0.6940579625, -0.0589460968, -0.0690442727, -0.0000000000, -0.1002087359, -0.0000000000 ] + - [ 0.4521127379, -0.0324602341, -0.3747017647, 0.0269023763, -0.3906769631, 0.0280493440, -0.0000000000, 0.0000000000, 0.5807813754, -0.0416982267, -0.4001609971, 0.0287302670 ] + - [ -0.5128128798, 0.0359057608, -0.1331180849, 0.0115535875, -0.4657803531, 0.0304709602, 0.1203067944, -0.0183078555, 0.3943371296, -0.0261795421, 0.5723287932, -0.0379961830 ] + - [ 0.1739805604, -0.0022128513, 0.5839693697, -0.0008455831, -0.3587504233, -0.0017498262, -0.6880547186, 0.1084979347, 0.0688670039, -0.0049444284, 0.0999514534, -0.0071761915 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.45327651002436, -0.00000000000000 ] + - [ -0.51406754895547, -0.00091020447559 ] + - [ 0.17369233881856, 0.01025200149283 ] + - # atom 2 + - [ 0.45211273786535, -0.03246023412976 ] + - [ -0.51281287981122, 0.03590576083295 ] + - [ 0.17398056037365, -0.00221285131457 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.37566627517066, 0.00000000000000 ] + - [ -0.13360368919619, 0.00199101401967 ] + - [ 0.58253060232238, 0.04097605585792 ] + - # atom 2 + - [ -0.37470176467331, 0.02690237631338 ] + - [ -0.13311808486816, 0.01155358752473 ] + - [ 0.58396936973187, -0.00084558305981 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.39168259491525, 0.00000000000000 ] + - [ -0.46676657735449, -0.00296293770454 ] + - [ -0.35770403435986, -0.02743632460926 ] + - # atom 2 + - [ -0.39067696305688, 0.02804934395302 ] + - [ -0.46578035308301, 0.03047096022338 ] + - [ -0.35875042329384, -0.00174982624080 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12130898085022, 0.00964538829821 ] + - [ 0.69405796250467, -0.05894609684723 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12030679439904, -0.01830785546613 ] + - [ -0.68805471861707, 0.10849793471971 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.58227635034722, 0.00000000000000 ] + - [ -0.39519946307308, -0.00212711464965 ] + - [ -0.06904427272654, -0.00000000000000 ] + - # atom 2 + - [ 0.58078137544692, -0.04169822667289 ] + - [ 0.39433712963161, -0.02617954208715 ] + - [ 0.06886700388388, -0.00494442841942 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.40119104155791, 0.00000000000000 ] + - [ -0.57358035743716, -0.00308722884279 ] + - [ -0.10020873591661, -0.00000000000000 ] + - # atom 2 + - [ -0.40016099708333, 0.02873026696007 ] + - [ 0.57232879317706, -0.03799618296828 ] + - [ 0.09995145336530, -0.00717619148084 ] + +- q-position: [ 0.3333333, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, 0.2364001912, 0.0000000000, -0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, -0.6664194997, 0.0000000000, -0.2364001912, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, -0.2364001912, 0.0000000000, 0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, 0.6664194997, 0.0000000000, 0.2364001912, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # atom 2 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # atom 2 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # atom 2 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.0287909939, -0.0270260325, 0.0000000000, 0.0000000000, -0.7058965495, 0.0122773633, 0.0308845643, 0.0175564252, -0.7061220137, 0.0113849603, 0.0000000000, 0.0000000000 ] + - [ -0.7053877206, 0.0294760220, -0.0000000000, 0.0000000000, 0.0271428842, -0.0286808577, 0.7060646558, -0.0145126660, 0.0302200914, -0.0186770034, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.6830127019, -0.1830127019 ] + - [ -0.0348048165, -0.0186534852, 0.0000000000, -0.0000000000, -0.6786660924, 0.1945584932, -0.0343761355, -0.0089646911, 0.6791148450, -0.1937548525, -0.0000000000, 0.0000000000 ] + - [ -0.6737232610, 0.2110394271, 0.0000000000, -0.0000000000, 0.0187948607, -0.0347286765, -0.6782499317, 0.1967611389, -0.0243564025, 0.0258621351, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02879099385932, -0.02702603247416 ] + - [ -0.70538772059781, 0.02947602196910 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03480481645113, -0.01865348521068 ] + - [ -0.67372326101303, 0.21103942714874 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70589654949714, 0.01227736328906 ] + - [ 0.02714288419443, -0.02868085766342 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.67866609240467, 0.19455849316201 ] + - [ 0.01879486065019, -0.03472867650576 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03088456426944, 0.01755642521050 ] + - [ 0.70606465578598, -0.01451266596945 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03437613546994, -0.00896469109550 ] + - [ -0.67824993170537, 0.19676113885972 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70612201374989, 0.01138496032101 ] + - [ 0.03022009135465, -0.01867700336784 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.67911484503335, -0.19375485253031 ] + - [ -0.02435640253522, 0.02586213509802 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ -0.0342844162, 0.0000000000, -0.6841045471, 0.0000000000, 0.1755720575, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0658416337, 0.1006445775, -0.1761475331, -0.0121701116, -0.6734897799, -0.0277668790, -0.0069462100, -0.0361914398, -0.7057866459, -0.0225197766, 0.0000000000, -0.0000000000 ] + - [ -0.6562506557, -0.2317222560, 0.0063063001, 0.0280202449, -0.1035757188, 0.0639299604, 0.7038778589, 0.0565498861, -0.0109499418, 0.0351876246, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0342844162, -0.0000000000, 0.6841045471, 0.0000000000, -0.1755720575, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1006445775, -0.0658416337, -0.0121701116, 0.1761475331, -0.0277668790, 0.6734897799, 0.0361914398, -0.0069462100, 0.0225197766, -0.7057866459, 0.0000000000, -0.0000000000 ] + - [ -0.2317222560, 0.6562506557, 0.0280202449, -0.0063063001, 0.0639299604, 0.1035757188, -0.0565498861, 0.7038778589, -0.0351876246, -0.0109499418, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.03428441620741, 0.00000000000000 ] + - [ 0.06584163372602, 0.10064457746941 ] + - [ -0.65625065574538, -0.23172225601647 ] + - # atom 2 + - [ 0.00000000000000, 0.03428441620741 ] + - [ 0.10064457746941, -0.06584163372602 ] + - [ -0.23172225601647, 0.65625065574538 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.68410454714082, 0.00000000000000 ] + - [ -0.17614753310801, -0.01217011157227 ] + - [ 0.00630630008395, 0.02802024490943 ] + - # atom 2 + - [ -0.00000000000000, 0.68410454714082 ] + - [ -0.01217011157227, 0.17614753310801 ] + - [ 0.02802024490943, -0.00630630008395 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.17557205753357, 0.00000000000000 ] + - [ -0.67348977994282, -0.02776687903136 ] + - [ -0.10357571876956, 0.06392996039592 ] + - # atom 2 + - [ 0.00000000000000, -0.17557205753357 ] + - [ -0.02776687903136, 0.67348977994282 ] + - [ 0.06392996039592, 0.10357571876956 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00694621001995, -0.03619143984113 ] + - [ 0.70387785888635, 0.05654988610198 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.03619143984113, -0.00694621001995 ] + - [ -0.05654988610198, 0.70387785888635 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70578664588684, -0.02251977656173 ] + - [ -0.01094994177962, 0.03518762462057 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.02251977656173, -0.70578664588684 ] + - [ -0.03518762462057, -0.01094994177962 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0042413983, 0.0000000000, 0.2893614502, -0.0000000000, 0.6451759153, 0.0000000000, -0.0215306821, 0.0000000000, -0.5658973489, 0.0000000000, 0.4234343163, 0.0000000000 ] + - [ -0.1569712167, 0.0327140311, 0.6286868907, 0.0098549712, -0.2809341897, -0.0046350180, -0.1219025973, 0.0121871202, -0.4142384936, -0.0025941471, -0.5598060958, -0.0028472514 ] + - [ 0.6782659772, -0.1192774248, 0.1444778181, 0.0071961257, -0.0692572461, -0.0024433310, 0.6957974421, -0.0198388562, -0.0901860642, -0.0051385921, -0.0851491240, -0.0078762151 ] + - [ -0.0010977547, -0.0040968762, -0.0748922542, -0.2795016979, -0.1669838143, -0.6231920791, -0.0055725506, -0.0207970419, -0.1464650115, -0.5466148643, 0.1095928654, 0.4090061419 ] + - [ 0.0722264679, 0.1431555379, -0.1531969695, -0.6098155586, 0.0682340351, 0.2725612202, -0.0433225680, -0.1145946082, -0.1047070577, -0.4007950739, -0.1421382455, -0.5414680885 ] + - [ -0.2907612977, -0.6242833552, -0.0304426873, -0.1414173502, 0.0155650178, 0.0675297432, 0.1992484931, 0.6669540454, -0.0183783722, -0.0884430141, -0.0144303754, -0.0842862524 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00424139830589, 0.00000000000000 ] + - [ -0.15697121666060, 0.03271403108665 ] + - [ 0.67826597716031, -0.11927742484366 ] + - # atom 2 + - [ -0.00109775465943, -0.00409687616324 ] + - [ 0.07222646791314, 0.14315553786927 ] + - [ -0.29076129768325, -0.62428335523231 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.28936145019655, -0.00000000000000 ] + - [ 0.62868689069668, 0.00985497124549 ] + - [ 0.14447781810058, 0.00719612568943 ] + - # atom 2 + - [ -0.07489225422906, -0.27950169787738 ] + - [ -0.15319696947460, -0.60981555862073 ] + - [ -0.03044268726650, -0.14141735020865 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.64517591529796, 0.00000000000000 ] + - [ -0.28093418967046, -0.00463501804138 ] + - [ -0.06925724608404, -0.00244333097416 ] + - # atom 2 + - [ -0.16698381431991, -0.62319207908616 ] + - [ 0.06823403507539, 0.27256122023386 ] + - [ 0.01556501780772, 0.06752974323985 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.02153068211173, 0.00000000000000 ] + - [ -0.12190259725383, 0.01218712023583 ] + - [ 0.69579744207438, -0.01983885615867 ] + - # atom 2 + - [ -0.00557255058454, -0.02079704190935 ] + - [ -0.04332256800051, -0.11459460815725 ] + - [ 0.19924849306946, 0.66695404535881 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.56589734891174, 0.00000000000000 ] + - [ -0.41423849361109, -0.00259414706370 ] + - [ -0.09018606421033, -0.00513859209747 ] + - # atom 2 + - [ -0.14646501147081, -0.54661486434252 ] + - [ -0.10470705771469, -0.40079507388802 ] + - [ -0.01837837220267, -0.08844301409198 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.42343431630239, 0.00000000000000 ] + - [ -0.55980609576409, -0.00284725136335 ] + - [ -0.08514912400298, -0.00787621508723 ] + - # atom 2 + - [ 0.10959286540859, 0.40900614185364 ] + - [ -0.14213824552187, -0.54146808849176 ] + - [ -0.01443037539952, -0.08428625242828 ] + +- q-position: [ 0.3333333, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.3346545969, 0.0000000000, -0.6225652695, 0.0000000000, 0.0204642629, 0.0000000000, -0.0000000000, 0.0000000000, -0.3137376936, 0.0000000000, -0.6336944529, 0.0000000000 ] + - [ 0.4493325611, -0.0005948998, -0.2251859149, 0.0004499973, 0.4973683789, 0.0039613806, -0.1213454741, 0.0091748719, -0.6242305575, -0.0033598476, 0.3090521852, 0.0016634371 ] + - [ -0.4301457715, -0.0328757004, 0.2476676144, 0.0190876726, 0.5003354080, 0.0430661879, 0.6942813401, -0.0562540530, -0.1090577009, -0.0000000000, 0.0539937053, 0.0000000000 ] + - [ -0.3337953825, 0.0239654302, -0.6209668541, 0.0445834142, 0.0204117216, -0.0014654957, -0.0000000000, 0.0000000000, 0.3129321827, -0.0224675199, 0.6320674637, -0.0453804021 ] + - [ 0.4481363127, -0.0327711708, -0.2245755323, 0.0165749534, 0.4963750865, -0.0316665503, 0.1203768887, -0.0178411604, 0.6228684734, -0.0413514483, -0.3083778269, 0.0204728130 ] + - [ -0.4313956957, -0.0019875075, 0.2483986509, 0.0013025850, 0.5021348883, 0.0071253806, -0.6884703065, 0.1058287992, 0.1087776990, -0.0078098874, -0.0538550783, 0.0038666207 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.33465459685988, 0.00000000000000 ] + - [ 0.44933256108261, -0.00059489981018 ] + - [ -0.43014577153652, -0.03287570037213 ] + - # atom 2 + - [ -0.33379538246404, 0.02396543020967 ] + - [ 0.44813631265620, -0.03277117077169 ] + - [ -0.43139569568988, -0.00198750747185 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.62256526946389, 0.00000000000000 ] + - [ -0.22518591491473, 0.00044999730113 ] + - [ 0.24766761443068, 0.01908767261929 ] + - # atom 2 + - [ -0.62096685412194, 0.04458341423156 ] + - [ -0.22457553226746, 0.01657495340382 ] + - [ 0.24839865087427, 0.00130258498632 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.02046426294562, 0.00000000000000 ] + - [ 0.49736837890550, 0.00396138063233 ] + - [ 0.50033540803214, 0.04306618789489 ] + - # atom 2 + - [ 0.02041172164038, -0.00146549567828 ] + - [ 0.49637508646837, -0.03166655025611 ] + - [ 0.50213488827450, 0.00712538055475 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12134547406624, 0.00917487187822 ] + - [ 0.69428134007298, -0.05625405297516 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12037688874600, -0.01784116044921 ] + - [ -0.68847030648495, 0.10582879919088 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.31373769361519, 0.00000000000000 ] + - [ -0.62423055748265, -0.00335984759001 ] + - [ -0.10905770093898, -0.00000000000000 ] + - # atom 2 + - [ 0.31293218266329, -0.02246751985787 ] + - [ 0.62286847343343, -0.04135144826521 ] + - [ 0.10877769896829, -0.00780988740392 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63369445287538, 0.00000000000000 ] + - [ 0.30905218516603, 0.00166343705394 ] + - [ 0.05399370533909, 0.00000000000000 ] + - # atom 2 + - [ 0.63206746373020, -0.04538040214340 ] + - [ -0.30837782687526, 0.02047281295821 ] + - [ -0.05385507832083, 0.00386662065666 ] + +- q-position: [ 0.3333333, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0235132298, 0.0000000000, -0.6911376684, 0.0000000000, -0.1475664300, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2549610901, -0.0000000000, -0.1294088994, 0.0000000000, 0.6467210985, -0.0000000000, -0.1229817144, 0.0000000000, -0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, 0.0000000000, -0.0747131849, 0.0000000000, 0.2448999172, -0.0000000000, -0.6963300208, 0.0000000000, 0.1229817144, -0.0000000000, -0.0000000000, -0.0000000000 ] + - [ 0.0235132298, 0.0000000000, -0.6911376684, -0.0000000000, -0.1475664300, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, -0.0000000000 ] + - [ 0.2549610901, 0.0000000000, -0.1294088994, -0.0000000000, 0.6467210985, 0.0000000000, 0.1229817144, 0.0000000000, 0.6963300208, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6591221211, -0.0000000000, -0.0747131849, -0.0000000000, 0.2448999172, 0.0000000000, 0.6963300208, 0.0000000000, -0.1229817144, -0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.02351322983046, 0.00000000000000 ] + - [ 0.25496109008605, -0.00000000000002 ] + - [ -0.65912212113164, 0.00000000000002 ] + - # atom 2 + - [ 0.02351322983046, 0.00000000000001 ] + - [ 0.25496109008605, 0.00000000000011 ] + - [ -0.65912212113164, -0.00000000000033 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.69113766844634, 0.00000000000000 ] + - [ -0.12940889944543, 0.00000000000001 ] + - [ -0.07471318490656, 0.00000000000000 ] + - # atom 2 + - [ -0.69113766844634, -0.00000000000036 ] + - [ -0.12940889944543, -0.00000000000006 ] + - [ -0.07471318490656, -0.00000000000004 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.14756643004932, 0.00000000000000 ] + - [ 0.64672109853201, -0.00000000000005 ] + - [ 0.24489991718260, -0.00000000000000 ] + - # atom 2 + - [ -0.14756643004932, -0.00000000000008 ] + - [ 0.64672109853201, 0.00000000000028 ] + - [ 0.24489991718260, 0.00000000000013 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12298171439751, 0.00000000000000 ] + - [ -0.69633002084058, 0.00000000000001 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.12298171439751, 0.00000000000006 ] + - [ 0.69633002084058, 0.00000000000036 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69633002084058, 0.00000000000005 ] + - [ 0.12298171439751, -0.00000000000001 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69633002084058, 0.00000000000032 ] + - [ -0.12298171439751, -0.00000000000006 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, -0.00000000000037 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.0520829578, 0.0000000000, 0.5376326464, 0.0000000000, 0.4563315713, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1252491412, -0.0007378227, 0.4432350849, 0.0031685851, -0.5364980484, -0.0038173182, 0.4059534252, -0.0095020898, 0.5786636597, 0.0161212841, 0.0000000000, 0.0000000000 ] + - [ -0.6939625371, -0.0039332979, -0.1203459363, -0.0007827369, 0.0625823075, 0.0004732680, 0.5763868290, -0.0537563972, -0.4057109304, 0.0169444423, -0.0000000000, -0.0000000000 ] + - [ -0.0519492366, -0.0037297874, 0.5362522927, 0.0385011824, 0.4551599554, 0.0326790145, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7052913084, -0.0506376377 ] + - [ -0.1248747310, -0.0097053242, 0.4418701837, 0.0349015931, -0.5348472403, -0.0422274484, -0.4055916212, -0.0195936194, -0.5760234759, -0.0575194064, 0.0000000000, 0.0000000000 ] + - [ -0.6918991387, -0.0536195456, -0.1199808985, -0.0093989926, 0.0623877376, 0.0049537242, -0.5787566017, 0.0123419158, 0.4058827140, 0.0121530092, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.05208295779657, 0.00000000000000 ] + - [ -0.12524914124903, -0.00073782271036 ] + - [ -0.69396253710767, -0.00393329788754 ] + - # atom 2 + - [ -0.05194923655820, -0.00372978737454 ] + - [ -0.12487473102106, -0.00970532422899 ] + - [ -0.69189913865277, -0.05361954562233 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.53763264642857, 0.00000000000000 ] + - [ 0.44323508490868, 0.00316858513264 ] + - [ -0.12034593633120, -0.00078273688170 ] + - # atom 2 + - [ 0.53625229273306, 0.03850118237563 ] + - [ 0.44187018367664, 0.03490159313445 ] + - [ -0.11998089850343, -0.00939899264644 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.45633157133971, 0.00000000000000 ] + - [ -0.53649804835643, -0.00381731817123 ] + - [ 0.06258230746614, 0.00047326796314 ] + - # atom 2 + - [ 0.45515995541375, 0.03267901450668 ] + - [ -0.53484724025786, -0.04222744838165 ] + - [ 0.06238773763069, 0.00495372422275 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.40595342519015, -0.00950208976308 ] + - [ 0.57638682898046, -0.05375639724136 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.40559162123156, -0.01959361937566 ] + - [ -0.57875660167392, 0.01234191579016 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.57866365970571, 0.01612128414592 ] + - [ -0.40571093035271, 0.01694444232846 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.57602347587091, -0.05751940639571 ] + - [ 0.40588271397287, 0.01215300915407 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529130836321, -0.05063763765529 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ -0.0062595201, 0.0000000000, 0.7011603963, 0.0000000000, -0.0912957671, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1604428850, 0.0000000000, -0.0875094259, 0.0000000000, -0.6830813868, 0.0000000000, -0.1991555017, 0.0000000000, 0.6784814560, -0.0000000000, 0.0000000000, -0.0000000000 ] + - [ -0.6886355343, -0.0000000000, -0.0267618957, 0.0000000000, -0.1583189877, 0.0000000000, -0.6784814560, -0.0000000000, -0.1991555017, -0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0062595201, -0.0000000000, 0.7011603963, 0.0000000000, -0.0912957671, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, -0.0000000000 ] + - [ 0.1604428850, 0.0000000000, -0.0875094259, 0.0000000000, -0.6830813868, 0.0000000000, 0.1991555017, 0.0000000000, -0.6784814560, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6886355343, -0.0000000000, -0.0267618957, -0.0000000000, -0.1583189877, -0.0000000000, 0.6784814560, 0.0000000000, 0.1991555017, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.00625952010268, 0.00000000000000 ] + - [ 0.16044288495027, 0.00000000000000 ] + - [ -0.68863553428277, -0.00000000000000 ] + - # atom 2 + - [ -0.00625952010268, -0.00000000000000 ] + - [ 0.16044288495027, 0.00000000000000 ] + - [ -0.68863553428277, -0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.70116039628166, 0.00000000000000 ] + - [ -0.08750942591629, 0.00000000000000 ] + - [ -0.02676189570913, 0.00000000000000 ] + - # atom 2 + - [ 0.70116039628166, 0.00000000000000 ] + - [ -0.08750942591629, 0.00000000000000 ] + - [ -0.02676189570913, -0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.09129576712109, 0.00000000000000 ] + - [ -0.68308138683808, 0.00000000000000 ] + - [ -0.15831898768352, 0.00000000000000 ] + - # atom 2 + - [ -0.09129576712109, -0.00000000000000 ] + - [ -0.68308138683808, 0.00000000000000 ] + - [ -0.15831898768352, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.19915550170100, 0.00000000000000 ] + - [ -0.67848145600468, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19915550170100, 0.00000000000000 ] + - [ 0.67848145600468, 0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67848145600468, -0.00000000000000 ] + - [ -0.19915550170100, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67848145600468, -0.00000000000000 ] + - [ 0.19915550170100, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, -0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0816384669, 0.0381984212, 0.7000903828, -0.0418269912, 0.0000000000, 0.0000000000, 0.2498341874, 0.0320415479, 0.0000000000, 0.0000000000, 0.6403066240, -0.1629835735 ] + - [ 0.7008045763, -0.0273676310, 0.0850053897, 0.0299673553, -0.0000000000, 0.0000000000, 0.6604339365, -0.0195763517, 0.0000000000, 0.0000000000, -0.2313613256, 0.0995777034 ] + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0307167509, 0.0847374762, 0.4654625080, -0.5246148063, 0.0000000000, -0.0000000000, -0.1993162439, 0.1540026523, -0.0000000000, 0.0000000000, -0.3375183659, 0.5680119459 ] + - [ 0.4761918307, -0.5148955056, 0.0812980077, -0.0389177673, 0.0000000000, -0.0000000000, -0.4531547440, 0.4808398860, -0.0000000000, 0.0000000000, 0.0931850929, -0.2340092316 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08163846693453, 0.03819842120447 ] + - [ 0.70080457626049, -0.02736763099768 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03071675091064, 0.08473747623943 ] + - [ 0.47619183069608, -0.51489550562457 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70009038283718, -0.04182699120133 ] + - [ 0.08500538971701, 0.02996735532198 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.46546250803174, -0.52461480626348 ] + - [ 0.08129800766864, -0.03891776734403 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.49999999999921, 0.50000000000079 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24983418741086, 0.03204154785511 ] + - [ 0.66043393648989, -0.01957635165877 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.19931624385827, 0.15400265232270 ] + - [ -0.45315474400816, 0.48083988602725 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64030662404134, -0.16298357346856 ] + - [ -0.23136132557814, 0.09957770340254 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.33751836587577, 0.56801194592046 ] + - [ 0.09318509288933, -0.23400923155167 ] + +- q-position: [ 0.3333333, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0229715966, 0.0000000000, -0.6904241281, 0.0000000000, -0.1509530692, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0289629681, 0.0208634485, -0.1517538544, -0.0019916951, 0.6896792329, 0.0059346102, 0.2427970618, -0.0650973197, 0.0000000000, -0.0000000000, -0.6607002727, 0.0169432981 ] + - [ -0.7032346072, -0.0604917839, 0.0157472682, 0.0057747495, 0.0349918541, -0.0172068943, -0.6544139558, 0.0924894603, -0.0000000000, 0.0000000000, -0.2502170523, -0.0240728267 ] + - [ -0.0000000000, 0.0229715966, -0.0000000000, 0.6904241281, -0.0000000000, 0.1509530692, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0208634485, -0.0289629681, -0.0019916951, 0.1517538544, 0.0059346102, -0.6896792329, 0.0650973197, 0.2427970618, 0.0000000000, -0.0000000000, -0.0169432981, -0.6607002727 ] + - [ -0.0604917839, 0.7032346072, 0.0057747495, -0.0157472682, -0.0172068943, -0.0349918541, -0.0924894603, -0.6544139558, 0.0000000000, -0.0000000000, 0.0240728267, -0.2502170523 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.02297159660603, 0.00000000000000 ] + - [ 0.02896296805401, 0.02086344854508 ] + - [ -0.70323460724421, -0.06049178390294 ] + - # atom 2 + - [ -0.00000000000004, 0.02297159660603 ] + - [ 0.02086344854513, -0.02896296805398 ] + - [ -0.06049178390404, 0.70323460724412 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.69042412808697, 0.00000000000000 ] + - [ -0.15175385437455, -0.00199169508225 ] + - [ 0.01574726824009, 0.00577474947454 ] + - # atom 2 + - [ -0.00000000000108, 0.69042412808697 ] + - [ -0.00199169508249, 0.15175385437455 ] + - [ 0.00577474947456, -0.01574726824008 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.15095306921266, 0.00000000000000 ] + - [ 0.68967923285527, 0.00593461015045 ] + - [ 0.03499185409181, -0.01720689434557 ] + - # atom 2 + - [ -0.00000000000024, 0.15095306921266 ] + - [ 0.00593461015153, -0.68967923285526 ] + - [ -0.01720689434552, -0.03499185409184 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24279706178691, -0.06509731967135 ] + - [ -0.65441395576499, 0.09248946026044 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.06509731967097, 0.24279706178702 ] + - [ -0.09248946025941, -0.65441395576513 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66070027274774, 0.01694329809430 ] + - [ -0.25021705228649, -0.02407282671010 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01694329809326, -0.66070027274776 ] + - [ 0.02407282671049, -0.25021705228645 ] + +- q-position: [ 0.3333333, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, 0.2364001912, 0.0000000000, -0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, -0.6664194997, 0.0000000000, -0.2364001912, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.2713684400, 0.0000000000, 0.0156691170, 0.0000000000, 0.6527738112, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.6498977857, 0.0000000000, -0.0748835679, 0.0000000000, -0.2683753330, 0.0000000000, -0.2364001912, 0.0000000000, 0.6664194997, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0631825754, 0.0000000000, 0.7029558521, 0.0000000000, -0.0431396817, 0.0000000000, 0.6664194997, 0.0000000000, 0.2364001912, 0.0000000000, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # atom 2 + - [ 0.27136844003695, 0.00000000000000 ] + - [ 0.64989778574873, 0.00000000000000 ] + - [ 0.06318257537340, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # atom 2 + - [ 0.01566911700673, 0.00000000000000 ] + - [ -0.07488356787333, 0.00000000000000 ] + - [ 0.70295585212358, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # atom 2 + - [ 0.65277381115065, 0.00000000000000 ] + - [ -0.26837533296013, 0.00000000000000 ] + - [ -0.04313968166775, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66641949970605, 0.00000000000000 ] + - [ -0.23640019122568, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66641949970605, 0.00000000000000 ] + - [ 0.23640019122568, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0520829578, 0.0000000000, 0.5376326464, 0.0000000000, 0.4563315713, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1252491412, -0.0007378227, 0.4432350849, 0.0031685851, -0.5364980484, -0.0038173182, 0.4059534252, -0.0095020898, 0.5786636597, 0.0161212841, 0.0000000000, 0.0000000000 ] + - [ -0.6939625371, -0.0039332979, -0.1203459363, -0.0007827369, 0.0625823075, 0.0004732680, 0.5763868290, -0.0537563972, -0.4057109304, 0.0169444423, -0.0000000000, -0.0000000000 ] + - [ -0.0519492366, -0.0037297874, 0.5362522927, 0.0385011824, 0.4551599554, 0.0326790145, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7052913084, -0.0506376377 ] + - [ -0.1248747310, -0.0097053242, 0.4418701837, 0.0349015931, -0.5348472403, -0.0422274484, -0.4055916212, -0.0195936194, -0.5760234759, -0.0575194064, 0.0000000000, 0.0000000000 ] + - [ -0.6918991387, -0.0536195456, -0.1199808985, -0.0093989926, 0.0623877376, 0.0049537242, -0.5787566017, 0.0123419158, 0.4058827140, 0.0121530092, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.05208295779657, 0.00000000000000 ] + - [ -0.12524914124903, -0.00073782271036 ] + - [ -0.69396253710767, -0.00393329788754 ] + - # atom 2 + - [ -0.05194923655820, -0.00372978737454 ] + - [ -0.12487473102106, -0.00970532422899 ] + - [ -0.69189913865277, -0.05361954562233 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.53763264642857, 0.00000000000000 ] + - [ 0.44323508490868, 0.00316858513264 ] + - [ -0.12034593633120, -0.00078273688170 ] + - # atom 2 + - [ 0.53625229273306, 0.03850118237563 ] + - [ 0.44187018367664, 0.03490159313445 ] + - [ -0.11998089850343, -0.00939899264644 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.45633157133971, 0.00000000000000 ] + - [ -0.53649804835643, -0.00381731817123 ] + - [ 0.06258230746614, 0.00047326796314 ] + - # atom 2 + - [ 0.45515995541375, 0.03267901450668 ] + - [ -0.53484724025786, -0.04222744838165 ] + - [ 0.06238773763069, 0.00495372422275 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.40595342519015, -0.00950208976308 ] + - [ 0.57638682898046, -0.05375639724136 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.40559162123156, -0.01959361937566 ] + - [ -0.57875660167392, 0.01234191579016 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.57866365970571, 0.01612128414592 ] + - [ -0.40571093035271, 0.01694444232846 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.57602347587091, -0.05751940639571 ] + - [ 0.40588271397287, 0.01215300915407 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70529130836321, -0.05063763765529 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ -0.1765111873, 0.0000000000, -0.4466910720, 0.0000000000, -0.5189517193, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.2728859971, -0.0315757715, -0.4444039892, -0.0189726821, 0.4753404151, 0.0270707353, -0.0029182880, 0.0073143648, -0.7059781203, -0.0391519772, 0.0000000000, -0.0000000000 ] + - [ -0.6238354340, 0.0648795448, 0.3168429068, -0.0471464773, -0.0605392822, 0.0185141404, -0.7069944814, -0.0098380380, 0.0024046877, 0.0074989209, -0.0000000000, 0.0000000000 ] + - [ -0.1733305451, -0.0333574789, -0.4386419249, -0.0844166778, -0.5096004719, -0.0980726565, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, -0.6943650748, -0.1336306210 ] + - [ -0.2620014696, -0.0825773982, -0.4328105543, -0.1026152638, 0.4616591333, 0.1164138291, 0.0042479869, -0.0066310591, 0.6858577236, 0.1718638025, 0.0000000000, 0.0000000000 ] + - [ -0.6248553166, -0.0541833673, 0.3200434047, 0.0135807595, -0.0629472386, 0.0067396760, 0.6923955842, 0.1432701598, -0.0009441936, -0.0078182374, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.17651118733088, 0.00000000000000 ] + - [ -0.27288599708500, -0.03157577154036 ] + - [ -0.62383543396029, 0.06487954476699 ] + - # atom 2 + - [ -0.17333054506080, -0.03335747894976 ] + - [ -0.26200146958976, -0.08257739815624 ] + - [ -0.62485531661321, -0.05418336731686 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.44669107200038, 0.00000000000000 ] + - [ -0.44440398918190, -0.01897268212855 ] + - [ 0.31684290682860, -0.04714647727684 ] + - # atom 2 + - [ -0.43864192493635, -0.08441667781298 ] + - [ -0.43281055429172, -0.10261526378482 ] + - [ 0.32004340470879, 0.01358075953753 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ -0.51895171927858, 0.00000000000000 ] + - [ 0.47534041514166, 0.02707073533494 ] + - [ -0.06053928215760, 0.01851414040767 ] + - # atom 2 + - [ -0.50960047191897, -0.09807265654684 ] + - [ 0.46165913330517, 0.11641382913786 ] + - [ -0.06294723859094, 0.00673967602834 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00291828796400, 0.00731436482829 ] + - [ -0.70699448135852, -0.00983803797058 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00424798691558, -0.00663105908941 ] + - [ 0.69239558416906, 0.14327015978809 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70597812029925, -0.03915197723310 ] + - [ 0.00240468770614, 0.00749892089024 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.68585772361916, 0.17186380251370 ] + - [ -0.00094419360939, -0.00781823739152 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.69436507482950, -0.13363062095574 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0042459086, 0.0000000000, 0.1629973130, 0.0000000000, -0.6880507599, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1220104831, 0.1612544074, 0.6590426521, -0.0125894208, 0.1568782902, -0.0019873102, -0.0318912878, 0.0057543035, 0.0000000000, -0.0000000000, 0.7062251920, -0.0139932827 ] + - [ -0.4007251498, -0.5463623200, 0.1973224903, -0.0000000000, 0.0442723054, -0.0033715600, 0.7063243659, -0.0074648453, -0.0000000000, -0.0000000000, 0.0320513598, 0.0047829467 ] + - [ 0.0041012327, 0.0010989220, 0.1574433143, 0.0421868089, -0.6646059988, -0.1780806407, -0.0000000000, -0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, -0.0000000000 ] + - [ 0.0761173650, 0.1873384334, 0.6398447001, 0.1584123432, 0.1520471459, 0.0386834950, 0.0322939418, 0.0026958423, 0.0000000000, 0.0000000000, -0.6857828802, -0.1692680567 ] + - [ -0.2456617975, -0.6314607760, 0.1905988895, 0.0510708185, 0.0436363871, 0.0082018389, -0.6841889909, -0.1755997110, 0.0000000000, 0.0000000000, -0.0297213185, -0.0129154741 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00424590855879, 0.00000000000000 ] + - [ 0.12201048314799, 0.16125440735937 ] + - [ -0.40072514977222, -0.54636231999445 ] + - # atom 2 + - [ 0.00410123273300, 0.00109892199877 ] + - [ 0.07611736501952, 0.18733843341214 ] + - [ -0.24566179746824, -0.63146077600620 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.16299731303827, 0.00000000000000 ] + - [ 0.65904265206371, -0.01258942081418 ] + - [ 0.19732249032156, -0.00000000000001 ] + - # atom 2 + - [ 0.15744331427944, 0.04218680891468 ] + - [ 0.63984470012806, 0.15841234318585 ] + - [ 0.19059888950933, 0.05107081852207 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.68805075990279, 0.00000000000000 ] + - [ 0.15687829024985, -0.00198731020552 ] + - [ 0.04427230541188, -0.00337156004448 ] + - # atom 2 + - [ -0.66460599878811, -0.17808064065941 ] + - [ 0.15204714586616, 0.03868349502726 ] + - [ 0.04363638713792, 0.00820183888929 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03189128777057, 0.00575430346507 ] + - [ 0.70632436588295, -0.00746484534467 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.03229394181927, 0.00269584231862 ] + - [ -0.68418899088772, -0.17559971100208 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.68301270189241, -0.18301270189150 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70622519198662, -0.01399328265380 ] + - [ 0.03205135979236, 0.00478294673757 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.68578288017032, -0.16926805670673 ] + - [ -0.02972131848374, -0.01291547411525 ] + +- q-position: [ 0.3333333, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0094607634, 0.0000000000, -0.1183681464, 0.0000000000, 0.6970649008, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1673182801, 0.0000000000, -0.6777010419, -0.0000000000, -0.1128090905, -0.0000000000, -0.1407211821, -0.0000000000, 0.6929628770, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.6869607610, -0.0000000000, -0.1634327986, 0.0000000000, -0.0370760465, 0.0000000000, 0.6929628770, -0.0000000000, 0.1407211821, 0.0000000000, -0.0000000000, -0.0000000000 ] + - [ -0.0094607634, 0.0000000000, -0.1183681464, 0.0000000000, 0.6970649008, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.1673182801, 0.0000000000, -0.6777010419, 0.0000000000, -0.1128090905, 0.0000000000, 0.1407211821, -0.0000000000, -0.6929628770, 0.0000000000, 0.0000000000, -0.0000000000 ] + - [ -0.6869607610, 0.0000000000, -0.1634327986, 0.0000000000, -0.0370760465, 0.0000000000, -0.6929628770, 0.0000000000, -0.1407211821, 0.0000000000, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.00946076344340, 0.00000000000000 ] + - [ 0.16731828008930, 0.00000000000129 ] + - [ -0.68696076096312, -0.00000000000179 ] + - # atom 2 + - [ -0.00946076344340, 0.00000000000004 ] + - [ 0.16731828008930, 0.00000000000050 ] + - [ -0.68696076096312, 0.00000000000145 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.11836814635424, 0.00000000000000 ] + - [ -0.67770104194747, -0.00000000000222 ] + - [ -0.16343279864206, 0.00000000000031 ] + - # atom 2 + - [ -0.11836814635424, 0.00000000000056 ] + - [ -0.67770104194747, 0.00000000000097 ] + - [ -0.16343279864206, 0.00000000000108 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.69706490076874, 0.00000000000000 ] + - [ -0.11280909046383, -0.00000000000036 ] + - [ -0.03707604651247, 0.00000000000003 ] + - # atom 2 + - [ 0.69706490076874, -0.00000000000328 ] + - [ -0.11280909046383, 0.00000000000017 ] + - [ -0.03707604651247, 0.00000000000020 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.14072118211422, -0.00000000000011 ] + - [ 0.69296287700307, -0.00000000000043 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.14072118211422, -0.00000000000055 ] + - [ -0.69296287700307, 0.00000000000369 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69296287700307, 0.00000000000178 ] + - [ 0.14072118211422, 0.00000000000017 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69296287700307, 0.00000000000148 ] + - [ -0.14072118211422, 0.00000000000050 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000333 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.0864139087, -0.0125238057, 0.0000000000, 0.0000000000, 0.7013813364, -0.0209764528, 0.1537365050, -0.0481604932, 0.6870584356, -0.0446806441, 0.0000000000, 0.0000000000 ] + - [ -0.7015905198, 0.0121050926, -0.0000000000, 0.0000000000, 0.0869081550, 0.0084369370, -0.6874082402, 0.0389302616, 0.1584406539, 0.0291702802, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.1830127019, -0.6830127019 ] + - [ 0.0102684980, -0.0867108256, 0.0000000000, -0.0000000000, 0.1612691503, -0.6829114524, 0.0067295288, 0.1609629135, -0.1346656201, 0.6752116888, -0.0000000000, 0.0000000000 ] + - [ -0.1698923668, 0.6808174310, 0.0000000000, -0.0000000000, 0.0306429411, -0.0817631915, 0.1403105992, -0.6740612655, -0.0691837858, 0.1454920955, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08641390867061, -0.01252380566509 ] + - [ -0.70159051975752, 0.01210509257750 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.01026849799041, -0.08671082555881 ] + - [ -0.16989236682675, 0.68081743101505 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, 0.68301270189212 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70138133644224, -0.02097645276096 ] + - [ 0.08690815504906, 0.00843693700571 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16126915028532, -0.68291145241984 ] + - [ 0.03064294105005, -0.08176319149759 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.15373650495937, -0.04816049324782 ] + - [ -0.68740824017879, 0.03893026158796 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00672952882382, 0.16096291345775 ] + - [ 0.14031059922703, -0.67406126552232 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.68705843563181, -0.04468064413342 ] + - [ 0.15844065393722, 0.02917028019992 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13466562013650, 0.67521168879564 ] + - [ -0.06918378576272, 0.14549209550534 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, -0.68301270189212 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0267861867, 0.0273011457, 0.7059621699, -0.0124323113, 0.0000000000, 0.0000000000, 0.2292196394, -0.0032352103, 0.0000000000, 0.0000000000, 0.6683680366, 0.0270565706 ] + - [ 0.7054414365, -0.0298249444, -0.0251048856, 0.0288547582, -0.0000000000, 0.0000000000, 0.6688914116, 0.0056718431, 0.0000000000, 0.0000000000, -0.2287869401, -0.0144445750 ] + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019, -0.0000000000, 0.0000000000, 0.6830127019, -0.1830127019, -0.0000000000, 0.0000000000 ] + - [ 0.0329395259, 0.0194381065, 0.6786893733, -0.1947251452, 0.0000000000, -0.0000000000, -0.2205718356, 0.0624513814, -0.0000000000, 0.0000000000, -0.6525967038, 0.1468517367 ] + - [ 0.6736848388, -0.2113903630, -0.0167812964, 0.0343691787, 0.0000000000, -0.0000000000, -0.6475674705, 0.1676432567, -0.0000000000, 0.0000000000, 0.2247297452, -0.0452620293 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.02678618666615, 0.02730114569651 ] + - [ 0.70544143650702, -0.02982494436639 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.03293952594802, 0.01943810646066 ] + - [ 0.67368483883533, -0.21139036300398 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70596216986704, -0.01243231129615 ] + - [ -0.02510488559982, 0.02885475821206 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67868937331945, -0.19472514524527 ] + - [ -0.01678129639977, 0.03436917868672 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.22921963942782, -0.00323521032888 ] + - [ 0.66889141159850, 0.00567184312832 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22057183556794, 0.06245138140571 ] + - [ -0.64756747046830, 0.16764325666723 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66836803656413, 0.02705657062746 ] + - [ -0.22878694005098, -0.01444457501622 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.65259670375688, 0.14685173666104 ] + - [ 0.22472974522548, -0.04526202929810 ] + +- q-position: [ 0.3333333, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ -0.0091727865, 0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, 0.0000000000, 0.1750441813, 0.0000000000, -0.6768281195, 0.0000000000, 0.1061283719, 0.0000000000 ] + - [ 0.1557365117, 0.0000000000, 0.2030119447, 0.0000000000, 0.6591906319, 0.0000000000, -0.2359104349, -0.0000000000, 0.0432906658, 0.0000000000, 0.6651858274, 0.0000000000 ] + - [ -0.6896825349, 0.0000000000, 0.0368466621, 0.0000000000, 0.1515926271, 0.0000000000, -0.6431996590, 0.0000000000, -0.2000740237, 0.0000000000, -0.2150920355, 0.0000000000 ] + - [ -0.0091727865, 0.0000000000, 0.6763345872, -0.0000000000, -0.2061246860, 0.0000000000, -0.1750441813, 0.0000000000, 0.6768281195, -0.0000000000, -0.1061283719, 0.0000000000 ] + - [ 0.1557365117, -0.0000000000, 0.2030119447, 0.0000000000, 0.6591906319, 0.0000000000, 0.2359104349, -0.0000000000, -0.0432906658, 0.0000000000, -0.6651858274, 0.0000000000 ] + - [ -0.6896825349, 0.0000000000, 0.0368466621, -0.0000000000, 0.1515926271, -0.0000000000, 0.6431996590, -0.0000000000, 0.2000740237, -0.0000000000, 0.2150920355, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.00917278651260, 0.00000000000000 ] + - [ 0.15573651170999, 0.00000000000000 ] + - [ -0.68968253487238, 0.00000000000000 ] + - # atom 2 + - [ -0.00917278651260, 0.00000000000000 ] + - [ 0.15573651170999, -0.00000000000000 ] + - [ -0.68968253487238, 0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, 0.00000000000000 ] + - [ 0.03684666210075, 0.00000000000000 ] + - # atom 2 + - [ 0.67633458717782, -0.00000000000000 ] + - [ 0.20301194467084, 0.00000000000000 ] + - [ 0.03684666210075, -0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, 0.00000000000000 ] + - [ 0.15159262707676, 0.00000000000000 ] + - # atom 2 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, 0.00000000000000 ] + - [ 0.15159262707676, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.17504418127870, 0.00000000000000 ] + - [ -0.23591043494174, -0.00000000000000 ] + - [ -0.64319965895985, 0.00000000000000 ] + - # atom 2 + - [ -0.17504418127870, 0.00000000000000 ] + - [ 0.23591043494174, -0.00000000000000 ] + - [ 0.64319965895985, -0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.67682811945392, 0.00000000000000 ] + - [ 0.04329066578701, 0.00000000000000 ] + - [ -0.20007402373168, 0.00000000000000 ] + - # atom 2 + - [ 0.67682811945392, -0.00000000000000 ] + - [ -0.04329066578701, 0.00000000000000 ] + - [ 0.20007402373168, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.10612837187547, 0.00000000000000 ] + - [ 0.66518582737557, 0.00000000000000 ] + - [ -0.21509203551444, 0.00000000000000 ] + - # atom 2 + - [ -0.10612837187547, 0.00000000000000 ] + - [ -0.66518582737557, 0.00000000000000 ] + - [ 0.21509203551444, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0341502430, 0.0000000000, -0.5934520442, 0.0000000000, -0.3829470357, 0.0000000000, -0.0020689994, 0.0000000000, 0.6846711573, 0.0000000000, 0.1766950072, 0.0000000000 ] + - [ -0.0663930958, -0.0314493537, -0.3839792978, 0.0037264448, 0.5891309708, -0.0085794355, -0.1567573658, 0.0088774303, 0.1718333428, -0.0015668882, -0.6676683537, 0.0061754466 ] + - [ 0.5975932759, -0.3692139386, 0.0030324603, 0.0187480094, 0.0485924529, -0.0619793026, 0.6878626873, -0.0467863465, 0.0411748693, -0.0009400197, -0.1514930068, 0.0030946174 ] + - [ 0.0329866017, 0.0088387333, -0.5732306562, -0.1535966914, -0.3698984318, -0.0991139861, 0.0019984999, 0.0005354964, -0.6613415534, -0.1772059351, -0.1706742709, -0.0457320330 ] + - [ -0.0559911142, -0.0475615406, -0.3718599954, -0.0957816859, 0.5712773410, 0.1441912170, 0.1537136361, 0.0319968526, -0.1663838042, -0.0429602439, 0.6465164294, 0.1668402624 ] + - [ 0.6727903778, -0.2019647577, -0.0019232102, 0.0188940450, 0.0629781292, -0.0472907569, -0.6765335321, -0.1328398235, -0.0400151646, -0.0097488511, 0.1471319537, 0.0362201045 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.03415024297468, 0.00000000000000 ] + - [ -0.06639309577485, -0.03144935371916 ] + - [ 0.59759327589655, -0.36921393864815 ] + - # atom 2 + - [ 0.03298660166330, 0.00883873327669 ] + - [ -0.05599111419758, -0.04756154062722 ] + - [ 0.67279037784441, -0.20196475773963 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.59345204421399, 0.00000000000000 ] + - [ -0.38397929782080, 0.00372644484426 ] + - [ 0.00303246029896, 0.01874800940467 ] + - # atom 2 + - [ -0.57323065617050, -0.15359669139700 ] + - [ -0.37185999542177, -0.09578168588542 ] + - [ -0.00192321017171, 0.01889404495437 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.38294703566291, 0.00000000000000 ] + - [ 0.58913097077385, -0.00857943547126 ] + - [ 0.04859245293876, -0.06197930264567 ] + - # atom 2 + - [ -0.36989843184775, -0.09911398609473 ] + - [ 0.57127734103355, 0.14419121699874 ] + - [ 0.06297812918311, -0.04729075685211 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00206899935097, 0.00000000000000 ] + - [ -0.15675736579166, 0.00887743025360 ] + - [ 0.68786268725925, -0.04678634651605 ] + - # atom 2 + - [ 0.00199849990768, 0.00053549643633 ] + - [ 0.15371363610044, 0.03199685257380 ] + - [ -0.67653353209357, -0.13283982345982 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68467115731284, 0.00000000000000 ] + - [ 0.17183334283544, -0.00156688823987 ] + - [ 0.04117486925479, -0.00094001967165 ] + - # atom 2 + - [ -0.66134155336389, -0.17720593514426 ] + - [ -0.16638380418041, -0.04296024389147 ] + - [ -0.04001516460108, -0.00974885106464 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.17669500724575, 0.00000000000000 ] + - [ -0.66766835368517, 0.00617544660153 ] + - [ -0.15149300678401, 0.00309461735467 ] + - # atom 2 + - [ -0.17067427087506, -0.04573203304955 ] + - [ 0.64651642941307, 0.16684026238400 ] + - [ 0.14713195366359, 0.03622010453003 ] + +- q-position: [ 0.3333333, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0888162345, 0.0000000000, -0.5382364317, 0.0000000000, -0.4499035675, 0.0000000000, -0.0000000000, 0.0000000000, -0.5000000000, 0.0000000000, -0.5000000000, 0.0000000000 ] + - [ 0.1105362101, -0.0180147533, 0.4567784337, -0.0400073282, -0.5246399480, 0.0443059367, -0.1052873765, 0.0256542120, -0.4940697686, -0.0048247987, 0.4940697686, 0.0048247987 ] + - [ 0.6852505968, -0.1000025549, -0.0056621849, -0.0047285758, 0.1420503782, -0.0140847041, 0.6772435889, -0.1720393882, -0.0766275742, 0.0000000000, 0.0766275742, -0.0000000000 ] + - [ 0.0769171154, 0.0444081173, -0.4661264231, -0.2691182158, -0.3896279187, -0.2249517838, -0.0000000000, -0.0000000000, 0.4330127019, 0.2500000000, 0.4330127019, 0.2500000000 ] + - [ 0.1047345426, 0.0396668711, 0.4155853916, 0.1937418543, -0.4765044912, -0.2239499072, 0.1040086487, 0.0304264889, 0.4254645715, 0.2512132825, -0.4254645715, -0.2512132825 ] + - [ 0.6434457022, 0.2560205454, -0.0025393081, -0.0069261592, 0.1300615882, 0.0588274776, -0.6725298466, -0.1896313138, 0.0663614258, 0.0383137871, -0.0663614258, -0.0383137871 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.08881623453442, 0.00000000000000 ] + - [ 0.11053621013403, -0.01801475325066 ] + - [ 0.68525059679981, -0.10000255488313 ] + - # atom 2 + - [ 0.07691711537531, 0.04440811726717 ] + - [ 0.10473454263947, 0.03966687110898 ] + - [ 0.64344570222878, 0.25602054542743 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.53823643169669, 0.00000000000000 ] + - [ 0.45677843372922, -0.04000732817035 ] + - [ -0.00566218490912, -0.00472857579156 ] + - # atom 2 + - [ -0.46612642309177, -0.26911821584810 ] + - [ 0.41558539159565, 0.19374185433132 ] + - [ -0.00253930807644, -0.00692615921377 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.44990356753146, 0.00000000000000 ] + - [ -0.52463994801753, 0.04430593674931 ] + - [ 0.14205037819987, -0.01408470406725 ] + - # atom 2 + - [ -0.38962791873561, -0.22495178376553 ] + - [ -0.47650449119811, -0.22394990724515 ] + - [ 0.13006158817193, 0.05882747757284 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10528737649315, 0.02565421199564 ] + - [ 0.67724358886219, -0.17203938823168 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.10400864873872, 0.03042648894423 ] + - [ -0.67252984662074, -0.18963131377057 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ -0.49406976855159, -0.00482479869154 ] + - [ -0.07662757415555, 0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ 0.42546457146194, 0.25121328251059 ] + - [ 0.06636142584910, 0.03831378707774 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ 0.49406976855159, 0.00482479869154 ] + - [ 0.07662757415555, -0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ -0.42546457146194, -0.25121328251059 ] + - [ -0.06636142584910, -0.03831378707774 ] + +- q-position: [ 0.3333333, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33728674873505, 0.46234845062128 ] + - [ -0.30442834815155, -0.28247998190591 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08843197747049, -0.56542747194032 ] + - [ 0.01551983860826, 0.41500686011850 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41160267550626, -0.05527021668068 ] + - [ -0.57130389576802, 0.03376831864996 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25196509799244, 0.33012898801756 ] + - [ 0.42785066592251, 0.38009505170921 ] + +- q-position: [ 0.3333333, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.2259240252, 0.0000000000, -0.1750502131, 0.0000000000, 0.9494146122, 0.0000000000, 0.0000000000, 0.0000000000, -0.1301063100, 0.0000000000 ] + - [ 0.0067486118, 0.1515435306, -0.5476429301, -0.0342781126, -0.4236346264, -0.0364347559, 0.1439930096, 0.0061342293, -0.1567378211, 0.0030971366, 0.6697653925, 0.0342611326 ] + - [ -0.3305944320, 0.8107536751, 0.0813308112, -0.0127062644, -0.0499276358, -0.0482432703, -0.0394995765, -0.0108842938, 0.2561326174, 0.3831384707, -0.0798350795, -0.0365805719 ] + - [ 0.0464366907, -0.0252854648, 0.6159070929, 0.4614943072, -0.3608427205, -0.2682394034, -0.1699860781, -0.1263296859, -0.0027545256, -0.0334332883, 0.3145622854, 0.2404092970 ] + - [ 0.0154562622, 0.0899006407, -0.0961394037, -0.1016257528, -0.4841506291, -0.4634101068, -0.1274777990, -0.1164308463, -0.2576171972, -0.2568608696, -0.4457801887, -0.4026000583 ] + - [ -0.0717029437, 0.4405868361, 0.1296288070, 0.1113627772, 0.2664411188, 0.2478749238, 0.0255357431, 0.0291261482, -0.5762111409, -0.5454684959, 0.0529543484, 0.0724158524 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00674861183713, 0.15154353061564 ] + - [ -0.33059443195159, 0.81075367505672 ] + - # atom 2 + - [ 0.04643669068547, -0.02528546475207 ] + - [ 0.01545626216415, 0.08990064071488 ] + - [ -0.07170294371648, 0.44058683612117 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.22592402522466, 0.00000000000000 ] + - [ -0.54764293011039, -0.03427811256652 ] + - [ 0.08133081116856, -0.01270626439026 ] + - # atom 2 + - [ 0.61590709287353, 0.46149430719099 ] + - [ -0.09613940366063, -0.10162575278524 ] + - [ 0.12962880695013, 0.11136277720519 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.17505021305861, 0.00000000000000 ] + - [ -0.42363462636311, -0.03643475588132 ] + - [ -0.04992763578270, -0.04824327031779 ] + - # atom 2 + - [ -0.36084272047087, -0.26823940344551 ] + - [ -0.48415062910868, -0.46341010680361 ] + - [ 0.26644111878917, 0.24787492382063 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.94941461218386, 0.00000000000000 ] + - [ 0.14399300957970, 0.00613422929624 ] + - [ -0.03949957651822, -0.01088429380628 ] + - # atom 2 + - [ -0.16998607814790, -0.12632968585213 ] + - [ -0.12747779904727, -0.11643084631261 ] + - [ 0.02553574309758, 0.02912614818263 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15673782105588, 0.00309713663439 ] + - [ 0.25613261742788, 0.38313847069568 ] + - # atom 2 + - [ -0.00275452557174, -0.03343328825332 ] + - [ -0.25761719720925, -0.25686086961613 ] + - [ -0.57621114092876, -0.54546849589593 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.13010631001682, 0.00000000000000 ] + - [ 0.66976539249730, 0.03426113260295 ] + - [ -0.07983507951972, -0.03658057192775 ] + - # atom 2 + - [ 0.31456228540140, 0.24040929696686 ] + - [ -0.44578018865337, -0.40260005834919 ] + - [ 0.05295434839825, 0.07241585238799 ] + +- q-position: [ 0.3333333, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0079408955, 0.0000000000, 0.2293803513, 0.0000000000, -0.6688210498, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1668412374, 0.1197063436, 0.6404663978, -0.0154826638, 0.2176748751, -0.0038886983, -0.2049316127, -0.0096095348, -0.6765977714, 0.0112315043, 0.0000000000, 0.0000000000 ] + - [ 0.6179082587, -0.2756097219, 0.1888836305, 0.0356470054, 0.0721163583, 0.0089532688, -0.6765243807, 0.0150151002, 0.2044048077, -0.0175494618, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0079408955, 0.0000000000, -0.2293803513, -0.0000000000, 0.6688210498, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1197063436, 0.1668412374, -0.0154826638, -0.6404663978, -0.0038886983, -0.2176748751, 0.0096095348, -0.2049316127, -0.0112315043, -0.6765977714, 0.0000000000, -0.0000000000 ] + - [ -0.2756097219, -0.6179082587, 0.0356470054, -0.1888836305, 0.0089532688, -0.0721163583, -0.0150151002, -0.6765243807, 0.0175494618, 0.2044048077, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.00794089553789, 0.00000000000000 ] + - [ -0.16684123737984, 0.11970634363579 ] + - [ 0.61790825870587, -0.27560972189684 ] + - # atom 2 + - [ 0.00000000000000, -0.00794089553789 ] + - [ 0.11970634363579, 0.16684123737984 ] + - [ -0.27560972189684, -0.61790825870587 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.22938035129723, 0.00000000000000 ] + - [ 0.64046639778641, -0.01548266384872 ] + - [ 0.18888363050216, 0.03564700539641 ] + - # atom 2 + - [ 0.00000000000000, -0.22938035129723 ] + - [ -0.01548266384872, -0.64046639778641 ] + - [ 0.03564700539641, -0.18888363050216 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.66882104977103, 0.00000000000000 ] + - [ 0.21767487511153, -0.00388869833492 ] + - [ 0.07211635828414, 0.00895326875816 ] + - # atom 2 + - [ -0.00000000000000, 0.66882104977103 ] + - [ -0.00388869833492, -0.21767487511153 ] + - [ 0.00895326875816, -0.07211635828414 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.20493161266378, -0.00960953477308 ] + - [ -0.67652438074127, 0.01501510023630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00960953477308, -0.20493161266378 ] + - [ -0.01501510023630, -0.67652438074127 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67659777141415, 0.01123150434599 ] + - [ 0.20440480771630, -0.01754946181495 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01123150434599, -0.67659777141415 ] + - [ 0.01754946181495, 0.20440480771630 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2737849458, 0.0408642866, 0.6276662311, -0.1714847394, 0.0000000000, 0.0000000000, 0.1721902099, 0.0184260902, 0.0000000000, 0.0000000000, 0.6830500382, -0.0587678155 ] + - [ 0.6500113343, -0.0292776162, -0.2480585355, 0.1228619121, -0.0000000000, 0.0000000000, 0.6854810529, -0.0112577465, 0.0000000000, 0.0000000000, -0.1694101621, 0.0359052386 ] + - [ 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2224906059, -0.1646997776, 0.3225690262, -0.5650850704, 0.0000000000, -0.0000000000, -0.1347860784, 0.1087276517, -0.0000000000, 0.0000000000, -0.4414341931, 0.5245444347 ] + - [ 0.4389250214, -0.4803298233, -0.0885273813, 0.2622803638, 0.0000000000, -0.0000000000, -0.4767478720, 0.4926687298, -0.0000000000, 0.0000000000, 0.0944022367, -0.1451799122 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27378494584184, 0.04086428658997 ] + - [ 0.65001133428592, -0.02927761622326 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.22249060594742, -0.16469977763579 ] + - [ 0.43892502135249, -0.48032982329082 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.62766623109520, -0.17148473942195 ] + - [ -0.24805853549368, 0.12286191214879 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.32256902621306, -0.56508507044500 ] + - [ -0.08852738134842, 0.26228036380888 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.49999999999921, 0.50000000000079 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.17219020991322, 0.01842609024802 ] + - [ 0.68548105294934, -0.01125774647411 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.13478607844853, 0.10872765171865 ] + - [ -0.47674787204188, 0.49266872978884 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68305003819101, -0.05876781547298 ] + - [ -0.16941016212261, 0.03590523863420 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.44143419305731, 0.52454443473175 ] + - [ 0.09440223672022, -0.14517991215732 ] + +- q-position: [ 0.3333333, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0789137670, 0.0000000000, 0.0302717755, 0.0000000000, 0.7020372048, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5696423867, 0.0000000000, 0.4108827893, 0.0000000000, -0.0817489127, -0.0000000000, -0.2864572034, -0.0000000000, 0.0000000000, 0.0000000000, 0.6464845479, 0.0000000000 ] + - [ 0.4114367128, -0.0000000000, -0.5746816102, 0.0000000000, -0.0214680762, -0.0000000000, -0.6464845479, -0.0000000000, -0.0000000000, -0.0000000000, -0.2864572034, -0.0000000000 ] + - [ 0.0789137670, -0.0000000000, 0.0302717755, -0.0000000000, 0.7020372048, -0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5696423867, -0.0000000000, 0.4108827893, -0.0000000000, -0.0817489127, 0.0000000000, 0.2864572034, -0.0000000000, 0.0000000000, -0.0000000000, -0.6464845479, 0.0000000000 ] + - [ 0.4114367128, -0.0000000000, -0.5746816102, 0.0000000000, -0.0214680762, 0.0000000000, 0.6464845479, -0.0000000000, 0.0000000000, -0.0000000000, 0.2864572034, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.07891376704126, 0.00000000000000 ] + - [ 0.56964238672061, 0.00000000000189 ] + - [ 0.41143671277927, -0.00000000000031 ] + - # atom 2 + - [ 0.07891376704126, -0.00000000000037 ] + - [ 0.56964238672060, -0.00000000000079 ] + - [ 0.41143671277927, -0.00000000000225 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.03027177550980, 0.00000000000000 ] + - [ 0.41088278927936, 0.00000000000065 ] + - [ -0.57468161018210, 0.00000000000141 ] + - # atom 2 + - [ 0.03027177550980, -0.00000000000014 ] + - [ 0.41088278927936, -0.00000000000128 ] + - [ -0.57468161018210, 0.00000000000412 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.70203720483949, 0.00000000000000 ] + - [ -0.08174891268551, -0.00000000000024 ] + - [ -0.02146807620386, -0.00000000000003 ] + - # atom 2 + - [ 0.70203720483949, -0.00000000000331 ] + - [ -0.08174891268551, 0.00000000000014 ] + - [ -0.02146807620386, 0.00000000000007 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28645720335067, -0.00000000000074 ] + - [ -0.64648454788070, -0.00000000000006 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.28645720335067, -0.00000000000061 ] + - [ 0.64648454788070, -0.00000000000299 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000333 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64648454788070, 0.00000000000182 ] + - [ -0.28645720335067, -0.00000000000009 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64648454788070, 0.00000000000123 ] + - [ 0.28645720335067, -0.00000000000126 ] + +- q-position: [ 0.3333333, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33728674873505, 0.46234845062128 ] + - [ -0.30442834815155, -0.28247998190591 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08843197747049, -0.56542747194032 ] + - [ 0.01551983860826, 0.41500686011850 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41160267550626, -0.05527021668068 ] + - [ -0.57130389576802, 0.03376831864996 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25196509799244, 0.33012898801756 ] + - [ 0.42785066592251, 0.38009505170921 ] + +- q-position: [ 0.3333333, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0623872717, 0.0000000000, 0.1172123966, 0.0000000000, -0.6945279565, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.1581595533, 0.1151526929, 0.6630782340, -0.0783594212, 0.1261117442, -0.0028805654, -0.2975556256, -0.0297276375, -0.6390858774, 0.0463266497, 0.0000000000, 0.0000000000 ] + - [ 0.6225284908, -0.2651254788, -0.0888782680, 0.1804133150, 0.0409201948, 0.0066321617, -0.6390769197, 0.0464500590, 0.2901435799, -0.0723863647, -0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0623872717, -0.0000000000, 0.1172123966, 0.0000000000, -0.6945279565, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812 ] + - [ -0.1151526929, 0.1581595533, 0.0783594212, 0.6630782340, 0.0028805654, 0.1261117442, -0.0297276376, 0.2975556256, 0.0463266497, 0.6390858774, -0.0000000000, 0.0000000000 ] + - [ 0.2651254788, 0.6225284908, -0.1804133150, -0.0888782680, -0.0066321617, 0.0409201948, 0.0464500590, 0.6390769197, -0.0723863647, -0.2901435799, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.06238727172540, 0.00000000000000 ] + - [ 0.15815955329536, 0.11515269293588 ] + - [ 0.62252849076257, -0.26512547883326 ] + - # atom 2 + - [ -0.00000000000029, 0.06238727172540 ] + - [ -0.11515269293662, 0.15815955329482 ] + - [ 0.26512547883033, 0.62252849076382 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.11721239661647, 0.00000000000000 ] + - [ 0.66307823403038, -0.07835942118326 ] + - [ -0.08887826800500, 0.18041331498211 ] + - # atom 2 + - [ -0.00000000000055, 0.11721239661647 ] + - [ 0.07835942118013, 0.66307823403075 ] + - [ -0.18041331498170, -0.08887826800585 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.69452795653313, 0.00000000000000 ] + - [ 0.12611174418310, -0.00288056541346 ] + - [ 0.04092019484987, 0.00663216174086 ] + - # atom 2 + - [ 0.00000000000327, -0.69452795653313 ] + - [ 0.00288056541286, 0.12611174418312 ] + - [ -0.00663216174106, 0.04092019484984 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.29755562562062, -0.02972763754907 ] + - [ -0.63907691965993, 0.04645005904455 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02972763755047, 0.29755562562048 ] + - [ 0.04645005904154, 0.63907691966015 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.63908587744974, 0.04632664969075 ] + - [ 0.29014357993600, -0.07238636470119 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.04632664968773, 0.63908587744996 ] + - [ -0.07238636469983, -0.29014357993634 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000333, -0.70710678118655 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.3333333, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.0863709037, -0.1169199195, 0.0000000000, 0.0000000000, 0.6813793201, 0.1207974399, -0.3909655191, -0.2529292940, 0.5249309857, 0.0872937306, 0.0000000000, 0.0000000000 ] + - [ 0.6869153165, 0.0837684154, -0.0000000000, 0.0000000000, 0.1167899974, -0.0865465026, 0.5092079228, 0.1545316358, 0.4625827347, -0.0533336521, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.5000000000, 0.5000000000 ] + - [ 0.1437483197, 0.0216014162, -0.0000000000, 0.0000000000, -0.5672246267, 0.3963912490, -0.4553023887, 0.0976063509, 0.4329082485, -0.3094562708, 0.0000000000, -0.0000000000 ] + - [ -0.5449556929, 0.4264892638, -0.0000000000, 0.0000000000, -0.0213853802, 0.1437806180, 0.4693347428, -0.2507940077, 0.2893828015, -0.3648079756, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08637090374348, -0.11691991952222 ] + - [ 0.68691531646386, 0.08376841536527 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14374831968414, 0.02160141621595 ] + - [ -0.54495569292720, 0.42648926381761 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68137932014964, 0.12079743986472 ] + - [ 0.11678999736280, -0.08654650258992 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.56722462671703, 0.39639124895888 ] + - [ -0.02138538024091, 0.14378061797927 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.39096551911070, -0.25292929395135 ] + - [ 0.50920792282541, 0.15453163578892 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45530238868717, 0.09760635085886 ] + - [ 0.46933474283835, -0.25079400768884 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.52493098568484, 0.08729373056360 ] + - [ 0.46258273467807, -0.05333365213436 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.43290824846977, -0.30945627079542 ] + - [ 0.28938280146160, -0.36480797563988 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0042413983, 0.0000000000, 0.2893614502, -0.0000000000, 0.6451759153, 0.0000000000, -0.0215306821, 0.0000000000, -0.5658973489, 0.0000000000, 0.4234343163, 0.0000000000 ] + - [ -0.1569712167, 0.0327140311, 0.6286868907, 0.0098549712, -0.2809341897, -0.0046350180, -0.1219025973, 0.0121871202, -0.4142384936, -0.0025941471, -0.5598060958, -0.0028472514 ] + - [ 0.6782659772, -0.1192774248, 0.1444778181, 0.0071961257, -0.0692572461, -0.0024433310, 0.6957974421, -0.0198388562, -0.0901860642, -0.0051385921, -0.0851491240, -0.0078762151 ] + - [ -0.0010977547, -0.0040968762, -0.0748922542, -0.2795016979, -0.1669838143, -0.6231920791, -0.0055725506, -0.0207970419, -0.1464650115, -0.5466148643, 0.1095928654, 0.4090061419 ] + - [ 0.0722264679, 0.1431555379, -0.1531969695, -0.6098155586, 0.0682340351, 0.2725612202, -0.0433225680, -0.1145946082, -0.1047070577, -0.4007950739, -0.1421382455, -0.5414680885 ] + - [ -0.2907612977, -0.6242833552, -0.0304426873, -0.1414173502, 0.0155650178, 0.0675297432, 0.1992484931, 0.6669540454, -0.0183783722, -0.0884430141, -0.0144303754, -0.0842862524 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00424139830589, 0.00000000000000 ] + - [ -0.15697121666060, 0.03271403108665 ] + - [ 0.67826597716031, -0.11927742484366 ] + - # atom 2 + - [ -0.00109775465943, -0.00409687616324 ] + - [ 0.07222646791314, 0.14315553786927 ] + - [ -0.29076129768325, -0.62428335523231 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.28936145019655, -0.00000000000000 ] + - [ 0.62868689069668, 0.00985497124549 ] + - [ 0.14447781810058, 0.00719612568943 ] + - # atom 2 + - [ -0.07489225422906, -0.27950169787738 ] + - [ -0.15319696947460, -0.60981555862073 ] + - [ -0.03044268726650, -0.14141735020865 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.64517591529796, 0.00000000000000 ] + - [ -0.28093418967046, -0.00463501804138 ] + - [ -0.06925724608404, -0.00244333097416 ] + - # atom 2 + - [ -0.16698381431991, -0.62319207908616 ] + - [ 0.06823403507539, 0.27256122023386 ] + - [ 0.01556501780772, 0.06752974323985 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.02153068211173, 0.00000000000000 ] + - [ -0.12190259725383, 0.01218712023583 ] + - [ 0.69579744207438, -0.01983885615867 ] + - # atom 2 + - [ -0.00557255058454, -0.02079704190935 ] + - [ -0.04332256800051, -0.11459460815725 ] + - [ 0.19924849306946, 0.66695404535881 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.56589734891174, 0.00000000000000 ] + - [ -0.41423849361109, -0.00259414706370 ] + - [ -0.09018606421033, -0.00513859209747 ] + - # atom 2 + - [ -0.14646501147081, -0.54661486434252 ] + - [ -0.10470705771469, -0.40079507388802 ] + - [ -0.01837837220267, -0.08844301409198 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.42343431630239, 0.00000000000000 ] + - [ -0.55980609576409, -0.00284725136335 ] + - [ -0.08514912400298, -0.00787621508723 ] + - # atom 2 + - [ 0.10959286540859, 0.40900614185364 ] + - [ -0.14213824552187, -0.54146808849176 ] + - [ -0.01443037539952, -0.08428625242828 ] + +- q-position: [ 0.3333333, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0962117886, 0.0000000000, -0.6750088039, 0.0000000000, 0.1873670365, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0841091193, 0.0565065504, -0.1758675003, -0.0146813862, -0.6767700561, -0.0238754305, -0.1239581084, 0.0404909629, 0.0000000000, 0.0000000000, -0.6937977740, -0.0404909629 ] + - [ -0.6735233869, -0.1638359081, 0.1067998519, 0.0425674231, 0.0389073272, 0.0692247677, -0.6925931541, -0.0575290553, -0.0000000000, 0.0000000000, 0.1170279390, 0.0575290553 ] + - [ -0.0000000000, 0.0962117886, -0.0000000000, 0.6750088039, 0.0000000000, -0.1873670365, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0565065504, 0.0841091193, -0.0146813862, 0.1758675003, -0.0238754305, 0.6767700561, -0.0404909629, -0.1239581084, 0.0000000000, -0.0000000000, 0.0404909629, -0.6937977740 ] + - [ -0.1638359081, 0.6735233869, 0.0425674231, -0.1067998519, 0.0692247677, -0.0389073272, 0.0575290553, -0.6925931541, 0.0000000000, -0.0000000000, -0.0575290553, 0.1170279390 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.09621178860004, 0.00000000000000 ] + - [ -0.08410911931219, 0.05650655043624 ] + - [ -0.67352338694660, -0.16383590808090 ] + - # atom 2 + - [ -0.00000000000015, 0.09621178860004 ] + - [ 0.05650655043611, 0.08410911931227 ] + - [ -0.16383590808195, 0.67352338694634 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.67500880391406, 0.00000000000000 ] + - [ -0.17586750028238, -0.01468138619392 ] + - [ 0.10679985194286, 0.04256742307612 ] + - # atom 2 + - [ -0.00000000000106, 0.67500880391406 ] + - [ -0.01468138619420, 0.17586750028236 ] + - [ 0.04256742307629, -0.10679985194280 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.18736703651627, 0.00000000000000 ] + - [ -0.67677005612754, -0.02387543045269 ] + - [ 0.03890732719908, 0.06922476772917 ] + - # atom 2 + - [ 0.00000000000029, -0.18736703651627 ] + - [ -0.02387543045376, 0.67677005612750 ] + - [ 0.06922476772924, -0.03890732719897 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12395810838118, 0.04049096290576 ] + - [ -0.69259315408360, -0.05752905532036 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.04049096290556, -0.12395810838125 ] + - [ 0.05752905532145, -0.69259315408351 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69379777400373, -0.04049096290527 ] + - [ 0.11702793899075, 0.05752905532036 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04049096290636, -0.69379777400366 ] + - [ -0.05752905532055, 0.11702793899066 ] + +- q-position: [ 0.3333333, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0305782328, -0.0003474391, 0.0000000000, 0.0000000000, -0.7062983519, 0.0144044795, -0.0565185600, -0.0324802445, 0.0000000000, 0.0000000000, -0.7037278972, -0.0227537411 ] + - [ -0.7064444602, 0.0010371168, -0.0000000000, 0.0000000000, 0.0305633331, -0.0010157301, 0.7035267078, 0.0282994266, 0.0000000000, 0.0000000000, -0.0587235589, 0.0282994266 ] + - [ 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.1830127019, -0.6830127019, -0.0000000000, 0.0000000000 ] + - [ -0.0082498294, 0.0294463810, 0.0000000000, -0.0000000000, -0.1688898063, 0.6859599728, 0.0460015867, -0.0461862309, -0.0000000000, 0.0000000000, 0.2041166085, -0.6738598491 ] + - [ -0.1818395027, 0.6826413745, 0.0000000000, -0.0000000000, 0.0069292527, -0.0297848031, -0.2094212577, 0.6722301859, -0.0000000000, 0.0000000000, -0.0121363716, -0.0640470327 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03057823281661, -0.00034743906873 ] + - [ -0.70644446020382, 0.00103711679461 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00824982938808, 0.02944638095184 ] + - [ -0.18183950271148, 0.68264137452805 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, 0.68301270189212 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70629835192687, 0.01440447948718 ] + - [ 0.03056333307119, -0.00101573011814 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.16888980625264, 0.68595997281755 ] + - [ 0.00692925272700, -0.02978480305019 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05651856003370, -0.03248024450278 ] + - [ 0.70352670776732, 0.02829942661666 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.04600158674793, -0.04618623093429 ] + - [ -0.20942125774701, 0.67223018594260 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, -0.68301270189212 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70372789724080, -0.02275374109461 ] + - [ -0.05872355885343, 0.02829942661666 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.20411660854420, -0.67385984908226 ] + - [ -0.01213637161070, -0.06404703268201 ] + +- q-position: [ 0.3333333, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.2259240252, 0.0000000000, -0.1750502131, 0.0000000000, 0.9494146122, 0.0000000000, 0.0000000000, 0.0000000000, -0.1301063100, 0.0000000000 ] + - [ 0.0067486118, 0.1515435306, -0.5476429301, -0.0342781126, -0.4236346264, -0.0364347559, 0.1439930096, 0.0061342293, -0.1567378211, 0.0030971366, 0.6697653925, 0.0342611326 ] + - [ -0.3305944320, 0.8107536751, 0.0813308112, -0.0127062644, -0.0499276358, -0.0482432703, -0.0394995765, -0.0108842938, 0.2561326174, 0.3831384707, -0.0798350795, -0.0365805719 ] + - [ 0.0464366907, -0.0252854648, 0.6159070929, 0.4614943072, -0.3608427205, -0.2682394034, -0.1699860781, -0.1263296859, -0.0027545256, -0.0334332883, 0.3145622854, 0.2404092970 ] + - [ 0.0154562622, 0.0899006407, -0.0961394037, -0.1016257528, -0.4841506291, -0.4634101068, -0.1274777990, -0.1164308463, -0.2576171972, -0.2568608696, -0.4457801887, -0.4026000583 ] + - [ -0.0717029437, 0.4405868361, 0.1296288070, 0.1113627772, 0.2664411188, 0.2478749238, 0.0255357431, 0.0291261482, -0.5762111409, -0.5454684959, 0.0529543484, 0.0724158524 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00674861183713, 0.15154353061564 ] + - [ -0.33059443195159, 0.81075367505672 ] + - # atom 2 + - [ 0.04643669068547, -0.02528546475207 ] + - [ 0.01545626216415, 0.08990064071488 ] + - [ -0.07170294371648, 0.44058683612117 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.22592402522466, 0.00000000000000 ] + - [ -0.54764293011039, -0.03427811256652 ] + - [ 0.08133081116856, -0.01270626439026 ] + - # atom 2 + - [ 0.61590709287353, 0.46149430719099 ] + - [ -0.09613940366063, -0.10162575278524 ] + - [ 0.12962880695013, 0.11136277720519 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.17505021305861, 0.00000000000000 ] + - [ -0.42363462636311, -0.03643475588132 ] + - [ -0.04992763578270, -0.04824327031779 ] + - # atom 2 + - [ -0.36084272047087, -0.26823940344551 ] + - [ -0.48415062910868, -0.46341010680361 ] + - [ 0.26644111878917, 0.24787492382063 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.94941461218386, 0.00000000000000 ] + - [ 0.14399300957970, 0.00613422929624 ] + - [ -0.03949957651822, -0.01088429380628 ] + - # atom 2 + - [ -0.16998607814790, -0.12632968585213 ] + - [ -0.12747779904727, -0.11643084631261 ] + - [ 0.02553574309758, 0.02912614818263 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15673782105588, 0.00309713663439 ] + - [ 0.25613261742788, 0.38313847069568 ] + - # atom 2 + - [ -0.00275452557174, -0.03343328825332 ] + - [ -0.25761719720925, -0.25686086961613 ] + - [ -0.57621114092876, -0.54546849589593 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.13010631001682, 0.00000000000000 ] + - [ 0.66976539249730, 0.03426113260295 ] + - [ -0.07983507951972, -0.03658057192775 ] + - # atom 2 + - [ 0.31456228540140, 0.24040929696686 ] + - [ -0.44578018865337, -0.40260005834919 ] + - [ 0.05295434839825, 0.07241585238799 ] + +- q-position: [ 0.3333333, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.0863709037, -0.1169199195, 0.0000000000, 0.0000000000, 0.6813793201, 0.1207974399, -0.3909655191, -0.2529292940, 0.5249309857, 0.0872937306, 0.0000000000, 0.0000000000 ] + - [ 0.6869153165, 0.0837684154, -0.0000000000, 0.0000000000, 0.1167899974, -0.0865465026, 0.5092079228, 0.1545316358, 0.4625827347, -0.0533336521, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.5000000000, 0.5000000000 ] + - [ 0.1437483197, 0.0216014162, -0.0000000000, 0.0000000000, -0.5672246267, 0.3963912490, -0.4553023887, 0.0976063509, 0.4329082485, -0.3094562708, 0.0000000000, -0.0000000000 ] + - [ -0.5449556929, 0.4264892638, -0.0000000000, 0.0000000000, -0.0213853802, 0.1437806180, 0.4693347428, -0.2507940077, 0.2893828015, -0.3648079756, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08637090374348, -0.11691991952222 ] + - [ 0.68691531646386, 0.08376841536527 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14374831968414, 0.02160141621595 ] + - [ -0.54495569292720, 0.42648926381761 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68137932014964, 0.12079743986472 ] + - [ 0.11678999736280, -0.08654650258992 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.56722462671703, 0.39639124895888 ] + - [ -0.02138538024091, 0.14378061797927 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.39096551911070, -0.25292929395135 ] + - [ 0.50920792282541, 0.15453163578892 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45530238868717, 0.09760635085886 ] + - [ 0.46933474283835, -0.25079400768884 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.52493098568484, 0.08729373056360 ] + - [ 0.46258273467807, -0.05333365213436 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.43290824846977, -0.30945627079542 ] + - [ 0.28938280146160, -0.36480797563988 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.3333333, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1257352517, 0.0059461863, -0.5273983924, 0.4538790864, 0.0000000000, 0.0000000000, -0.4655797671, 0.0681728105, 0.0000000000, 0.0000000000, -0.5263503895, -0.0392837865 ] + - [ 0.6699879861, -0.1878067831, 0.0646767569, -0.1079890169, -0.0000000000, 0.0000000000, 0.5164035933, -0.1091571214, 0.0000000000, 0.0000000000, -0.4705128959, -0.0054466860 ] + - [ -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906, 0.0000000000, -0.0000000000, -0.6123724357, 0.3535533906, 0.0000000000, 0.0000000000 ] + - [ -0.1118630153, 0.0577180774, 0.2298008625, -0.6567700153, -0.0000000000, 0.0000000000, -0.3691175006, 0.2918292693, 0.0000000000, -0.0000000000, -0.4754747018, 0.2291544377 ] + - [ -0.4863232247, 0.4976394382, -0.0020172061, 0.1258596104, -0.0000000000, 0.0000000000, 0.3926400697, -0.3527346368, 0.0000000000, -0.0000000000, -0.4101994637, 0.2305394796 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12573525168994, 0.00594618630490 ] + - [ 0.66998798614890, -0.18780678306982 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.11186301526720, 0.05771807744924 ] + - [ -0.48632322470068, 0.49763943821569 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.52739839236531, 0.45387908641111 ] + - [ 0.06467675694423, -0.10798901685024 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.22980086249822, -0.65677001526103 ] + - [ -0.00201720612304, 0.12585961039413 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.46557976710142, 0.06817281047113 ] + - [ 0.51640359334657, -0.10915712142139 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.36911750056246, 0.29182926926590 ] + - [ 0.39264006973319, -0.35273463682799 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.52635038947176, -0.03928378649238 ] + - [ -0.47051289592728, -0.00544668595265 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.47547470182069, 0.22915443767639 ] + - [ -0.41019946365766, 0.23053947956199 ] + +- q-position: [ 0.5000000, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0073310265, 0.0000000000, 0.4332200804, -0.0000000000, 0.5588082122, 0.0000000000, 0.0302675247, 0.0000000000, 0.6829690117, 0.0000000000, -0.1806577039, 0.0000000000 ] + - [ 0.0807432337, -0.0004332786, 0.5546695359, 0.0000187172, -0.4310708155, -0.0000088265, -0.1031625769, 0.0317255612, -0.1743850562, -0.0052203085, -0.6765394595, -0.0144198376 ] + - [ -0.7024143773, 0.0063750325, 0.0682787791, -0.0002753954, -0.0437186127, 0.0001298680, 0.6908850143, 0.1005621472, -0.0533115717, -0.0165470811, -0.0857908180, -0.0457073027 ] + - [ 0.0051838185, -0.0051838185, 0.3063328566, -0.3063328566, 0.3951370762, -0.3951370762, -0.0214023720, 0.0214023720, -0.4829320195, 0.4829320195, 0.1277442875, -0.1277442875 ] + - [ 0.0567877139, -0.0574004623, 0.3922238252, -0.3921973551, -0.3048193381, 0.3048068556, 0.0505135982, -0.0953803171, 0.1270001713, -0.1196175402, 0.4885820045, -0.4681892747 ] + - [ -0.4921741407, 0.5011897981, 0.0480856537, -0.0484751217, -0.0308218969, 0.0310055580, -0.5596376549, 0.4174213024, 0.0493975271, -0.0259964206, 0.0929832129, -0.0283433255 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00733102646435, 0.00000000000000 ] + - [ 0.08074323374621, -0.00043327857835 ] + - [ -0.70241437733420, 0.00637503247568 ] + - # atom 2 + - [ 0.00518381852600, -0.00518381852600 ] + - [ 0.05678771389598, -0.05740046233777 ] + - [ -0.49217414072210, 0.50118979810977 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.43322008040846, -0.00000000000000 ] + - [ 0.55466953590758, 0.00001871722931 ] + - [ 0.06827877908966, -0.00027539543999 ] + - # atom 2 + - [ 0.30633285660301, -0.30633285660301 ] + - [ 0.39222382523761, -0.39219735507807 ] + - [ 0.04808565372231, -0.04847512168856 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.55880821216394, 0.00000000000000 ] + - [ -0.43107081550682, -0.00000882646811 ] + - [ -0.04371861265895, 0.00012986799637 ] + - # atom 2 + - [ 0.39513707620386, -0.39513707620386 ] + - [ -0.30481933807194, 0.30480685556103 ] + - [ -0.03082189693432, 0.03100555801610 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.03026752472562, 0.00000000000000 ] + - [ -0.10316257689017, 0.03172556116169 ] + - [ 0.69088501430110, 0.10056214724987 ] + - # atom 2 + - [ -0.02140237198322, 0.02140237198322 ] + - [ 0.05051359824934, -0.09538031711810 ] + - [ -0.55963765488354, 0.41742130238141 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68296901172083, 0.00000000000000 ] + - [ -0.17438505622487, -0.00522030851853 ] + - [ -0.05331157172792, -0.01654708111403 ] + - # atom 2 + - [ -0.48293201952807, 0.48293201952807 ] + - [ 0.12700017134755, -0.11961754024086 ] + - [ 0.04939752714910, -0.02599642061995 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.18065770389347, 0.00000000000000 ] + - [ -0.67653945954964, -0.01441983755324 ] + - [ -0.08579081804626, -0.04570730270010 ] + - # atom 2 + - [ 0.12774428749666, -0.12774428749666 ] + - [ 0.48858200450533, -0.46818927467033 ] + - [ 0.09298321289304, -0.02834332551506 ] + +- q-position: [ 0.5000000, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1374262019, 0.1324128267, 0.0000000000, 0.0000000000, -0.5553683079, 0.3938869444, 0.1088431890, 0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.2739906548, 0.0399876686, 0.0000000000, 0.0000000000, 0.6478132719, -0.0605646114, 0.1827651224, -0.0137818191, 0.6814552026, 0.0450086480, 0.0000000000, 0.0000000000 ] + - [ 0.6494867697, -0.0386916454, -0.0000000000, 0.0000000000, -0.2647182794, 0.0812042188, 0.6827957378, 0.0140339571, -0.1808910766, -0.0295202794, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.6830127019, -0.1830127019 ] + - [ 0.2750042199, -0.0322888779, 0.0000000000, -0.0000000000, 0.6100642951, -0.2261673348, -0.1729705546, 0.0606153094, -0.6698842749, 0.1328985693, -0.0000000000, 0.0000000000 ] + - [ 0.6173419100, -0.2054728051, 0.0000000000, -0.0000000000, -0.2346810243, 0.1469513844, -0.6631622926, 0.1631647792, 0.1823677732, -0.0183036554, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27399065483554, 0.03998766855870 ] + - [ 0.64948676968907, -0.03869164541465 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27500421985972, -0.03228887785776 ] + - [ 0.61734190995596, -0.20547280510560 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64781327191348, -0.06056461143916 ] + - [ -0.26471827935231, 0.08120421879879 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.61006429505425, -0.22616733478995 ] + - [ -0.23468102434932, 0.14695138442465 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.18276512237719, -0.01378181906867 ] + - [ 0.68279573779619, 0.01403395713860 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.17297055459785, 0.06061530942348 ] + - [ -0.66316229260297, 0.16316477921162 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68145520257314, 0.04500864796466 ] + - [ -0.18089107660875, -0.02952027943159 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66988427491195, 0.13289856933506 ] + - [ 0.18236777317526, -0.01830365541329 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0745988822, 0.0000000000, 0.1030344108, 0.0000000000, 0.4618685827, 0.0000000000, 0.0000000000, 0.0000000000, -0.2076847890, 0.0000000000, -0.8528560006, 0.0000000000 ] + - [ -0.4709626250, 0.0000000000, -0.7487737428, 0.0000000000, 0.3279593598, 0.0000000000, 0.0000000000, 0.0000000000, 0.3298387101, 0.0000000000, -0.0343681759, 0.0000000000 ] + - [ 0.0703214662, 0.0000000000, 0.1472735055, 0.0000000000, 0.7855634035, 0.0000000000, 0.0000000000, 0.0000000000, -0.2921148334, 0.0000000000, 0.5205040530, 0.0000000000 ] + - [ 0.5807674915, 0.0000000000, 0.0771271010, 0.0000000000, 0.2270441102, 0.0000000000, 0.0000000000, 0.0000000000, 0.7779273742, 0.0000000000, -0.0063642515, 0.0000000000 ] + - [ -0.6560436150, 0.0000000000, 0.6333117062, 0.0000000000, 0.1022799187, 0.0000000000, 0.0000000000, 0.0000000000, 0.3969526148, 0.0000000000, -0.0221471863, 0.0000000000 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07459888217525, 0.00000000000000 ] + - [ -0.47096262503207, 0.00000000000000 ] + - # atom 2 + - [ 0.07032146622914, 0.00000000000000 ] + - [ 0.58076749149220, 0.00000000000000 ] + - [ -0.65604361502445, 0.00000000000000 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10303441082634, 0.00000000000000 ] + - [ -0.74877374278907, 0.00000000000000 ] + - # atom 2 + - [ 0.14727350547113, 0.00000000000000 ] + - [ 0.07712710100913, 0.00000000000000 ] + - [ 0.63331170616963, 0.00000000000000 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.46186858265637, 0.00000000000000 ] + - [ 0.32795935984174, 0.00000000000000 ] + - # atom 2 + - [ 0.78556340349723, 0.00000000000000 ] + - [ 0.22704411015854, 0.00000000000000 ] + - [ 0.10227991872973, 0.00000000000000 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.20768478898404, 0.00000000000000 ] + - [ 0.32983871014792, 0.00000000000000 ] + - # atom 2 + - [ -0.29211483337181, 0.00000000000000 ] + - [ 0.77792737415556, 0.00000000000000 ] + - [ 0.39695261477438, 0.00000000000000 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.85285600059068, 0.00000000000000 ] + - [ -0.03436817587114, 0.00000000000000 ] + - # atom 2 + - [ 0.52050405299444, 0.00000000000000 ] + - [ -0.00636425153013, 0.00000000000000 ] + - [ -0.02214718633568, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.3187170766, 0.0165491037, 0.0000000000, 0.0000000000, 0.6308124537, -0.0148728109, -0.2196523932, 0.0101264678, -0.6718974045, 0.0142884081, 0.0000000000, 0.0000000000 ] + - [ 0.6308802747, -0.0116460821, -0.0000000000, 0.0000000000, 0.3191309645, 0.0031424924, 0.6720243261, -0.0057953338, -0.2198569014, -0.0035583835, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019 ] + - [ 0.3121402788, 0.0665048428, -0.0000000000, -0.0000000000, -0.6131674073, -0.1489002448, -0.2147888421, -0.0470688059, -0.6527011678, -0.1600983023, 0.0000000000, 0.0000000000 ] + - [ -0.6123977785, -0.1520345788, -0.0000000000, -0.0000000000, -0.3074435036, -0.0856325861, 0.6506255953, 0.1683348318, -0.2114444817, -0.0603402878, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.31871707657378, 0.01654910369701 ] + - [ 0.63088027472560, -0.01164608214112 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.31214027875810, 0.06650484275398 ] + - [ -0.61239777851267, -0.15203457876363 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.63081245371636, -0.01487281087855 ] + - [ 0.31913096445552, 0.00314249241872 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.61316740729891, -0.14890024477286 ] + - [ -0.30744350364903, -0.08563258606934 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21965239316306, 0.01012646777322 ] + - [ 0.67202432614762, -0.00579533381421 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21478884208170, -0.04706880590183 ] + - [ 0.65062559528425, 0.16833483177642 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67189740453598, 0.01428840809841 ] + - [ -0.21985690136765, -0.00355838345847 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.65270116779788, -0.16009830225040 ] + - [ -0.21144448171004, -0.06034028775366 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3787500114, -0.2541560135, -0.4017558431, -0.3613106588, 0.0000000000, 0.0000000000, 0.1282234124, -0.0601938082, 0.0000000000, 0.0000000000, -0.6926763873, -0.0116139786 ] + - [ -0.5373373841, -0.0567598919, 0.4423160074, 0.1113705526, -0.0000000000, 0.0000000000, 0.6909674325, 0.0499946915, 0.0000000000, 0.0000000000, 0.1223661671, 0.0713516586 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, 0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + - [ 0.2009291248, 0.4094805699, 0.1672754369, 0.5137821307, -0.0000000000, -0.0000000000, 0.1411416366, 0.0119823391, 0.0000000000, 0.0000000000, -0.5940683587, -0.3563961941 ] + - [ 0.4369678791, 0.3178242003, -0.3273716226, -0.3176077315, -0.0000000000, -0.0000000000, 0.5733980040, 0.3887803892, 0.0000000000, 0.0000000000, 0.0702963800, 0.1229754325 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.37875001142841, -0.25415601351587 ] + - [ -0.53733738406173, -0.05675989188139 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20092912482293, 0.40948056994343 ] + - [ 0.43696787906001, 0.31782420031598 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.40175584313831, -0.36131065877015 ] + - [ 0.44231600737135, 0.11137055259976 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16727543689181, 0.51378213072211 ] + - [ -0.32737162258438, -0.31760773147041 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, 0.35355339059295 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12822341240997, -0.06019380824268 ] + - [ 0.69096743250084, 0.04999469154202 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14114163662831, 0.01198233911622 ] + - [ 0.57339800396263, 0.38878038917988 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, -0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69267638725527, -0.01161397856769 ] + - [ 0.12236616710047, 0.07135165863492 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.59406835868104, -0.35639619410595 ] + - [ 0.07029637995534, 0.12297543253019 ] + +- q-position: [ 0.5000000, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1374262019, 0.1324128267, 0.0000000000, 0.0000000000, -0.5553683079, 0.3938869444, 0.1088431890, 0.0655229924, 0.6887034776, 0.0977108879, 0.0000000000, 0.0000000000 ] + - [ -0.6786750961, -0.0545985006, -0.0000000000, 0.0000000000, 0.1858038022, 0.0435438253, -0.6932557770, -0.0570642208, 0.1206414348, -0.0398214332, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.6123724357, -0.3535533906 ] + - [ -0.0528081686, 0.1833859727, 0.0000000000, -0.0000000000, -0.2840195909, 0.6188002540, -0.1270224629, -0.0023229815, -0.6452901512, 0.2597316276, -0.0000000000, 0.0000000000 ] + - [ -0.6150491244, 0.2920538596, 0.0000000000, -0.0000000000, 0.1826827255, -0.0551918423, 0.6289092246, -0.2972088236, -0.0845678307, 0.0948070902, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13742620185547, 0.13241282673186 ] + - [ -0.67867509612309, -0.05459850055429 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.05280816858662, 0.18338597266440 ] + - [ -0.61504912443574, 0.29205385957266 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55536830788022, 0.39388694439232 ] + - [ 0.18580380222491, 0.04354382526042 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28401959088522, 0.61880025400274 ] + - [ 0.18268272547675, -0.05519184225889 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10884318903169, 0.06552299242642 ] + - [ -0.69325577701720, -0.05706422081463 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12702246294357, -0.00232298145748 ] + - [ 0.62890922462469, -0.29720882363563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68870347758990, 0.09771088793207 ] + - [ 0.12064143480497, -0.03982143321503 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.64529015123371, 0.25973162761911 ] + - [ -0.08456783068264, 0.09480709018176 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.4845920159, 0.0000000000, -0.5057778834, 0.0000000000, 0.0967435311, 0.0000000000, -0.2935284373, 0.0000000000, 0.5857662131, -0.0000000000, -0.2659304422, 0.0000000000 ] + - [ -0.5039637970, -0.0060691925, -0.4923079501, 0.0007362864, -0.0494259469, 0.0342501410, -0.3519210736, 0.0083776343, 0.0983967097, 0.0083652758, 0.6051819773, 0.0091791749 ] + - [ 0.0984316803, -0.0382810482, -0.0149899393, 0.0399546565, -0.5714158407, 0.4006352828, 0.5330476616, -0.0760435409, 0.3806508053, -0.0472336498, 0.2500944723, -0.0201065151 ] + - [ 0.4680799434, -0.1254216428, -0.4885439199, 0.1309049488, 0.0934470752, -0.0250390683, 0.2835266984, -0.0759707499, -0.5658067134, 0.1516074519, 0.2568690821, -0.0688278631 ] + - [ -0.4883624696, 0.1245730389, -0.4753423986, 0.1281298715, -0.0388772098, 0.0458754722, 0.3377613625, -0.0991760495, -0.0972090158, 0.0173867065, -0.5869366468, 0.1477662194 ] + - [ 0.0851698378, -0.0624526466, -0.0041381434, 0.0424729164, -0.4482532767, 0.5348772689, -0.4952029864, 0.2114153069, -0.3554554755, 0.1441438802, -0.2363687608, 0.0841506148 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.48459201592477, 0.00000000000000 ] + - [ -0.50396379698288, -0.00606919250499 ] + - [ 0.09843168027210, -0.03828104823164 ] + - # atom 2 + - [ 0.46807994339535, -0.12542164282547 ] + - [ -0.48836246962928, 0.12457303891555 ] + - [ 0.08516983775108, -0.06245264664013 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.50577788335975, 0.00000000000000 ] + - [ -0.49230795009744, 0.00073628635239 ] + - [ -0.01498993929170, 0.03995465651748 ] + - # atom 2 + - [ -0.48854391990314, 0.13090494880463 ] + - [ -0.47534239855603, 0.12812987154342 ] + - [ -0.00413814344915, 0.04247291638437 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.09674353108139, 0.00000000000000 ] + - [ -0.04942594688217, 0.03425014103630 ] + - [ -0.57141584065256, 0.40063528284341 ] + - # atom 2 + - [ 0.09344707519794, -0.02503906833423 ] + - [ -0.03887720978469, 0.04587547215630 ] + - [ -0.44825327669764, 0.53487726885476 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.29352843733624, 0.00000000000000 ] + - [ -0.35192107358090, 0.00837763426881 ] + - [ 0.53304766163197, -0.07604354093123 ] + - # atom 2 + - [ 0.28352669837342, -0.07597074986150 ] + - [ 0.33776136248560, -0.09917604951875 ] + - [ -0.49520298636350, 0.21141530688515 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.58576621309834, -0.00000000000000 ] + - [ 0.09839670968893, 0.00836527581752 ] + - [ 0.38065080532862, -0.04723364984831 ] + - # atom 2 + - [ -0.56580671339939, 0.15160745192684 ] + - [ -0.09720901580954, 0.01738670648664 ] + - [ -0.35545547551435, 0.14414388021066 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.26593044215994, 0.00000000000000 ] + - [ 0.60518197729662, 0.00917917490689 ] + - [ 0.25009447231924, -0.02010651514723 ] + - # atom 2 + - [ 0.25686908207883, -0.06882786310326 ] + - [ -0.58693664675987, 0.14776621936996 ] + - [ -0.23636876077464, 0.08415061476822 ] + +- q-position: [ 0.5000000, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.0091727865, 0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, 0.0000000000, 0.1750441813, 0.0000000000, -0.6768281195, 0.0000000000, 0.1061283719, 0.0000000000 ] + - [ 0.1557365117, -0.0000000000, 0.2030119447, -0.0000000000, 0.6591906319, -0.0000000000, -0.2359104349, 0.0000000000, 0.0432906658, -0.0000000000, 0.6651858274, -0.0000000000 ] + - [ -0.6896825349, -0.0000000000, 0.0368466621, -0.0000000000, 0.1515926271, -0.0000000000, -0.6431996590, -0.0000000000, -0.2000740237, -0.0000000000, -0.2150920355, -0.0000000000 ] + - [ -0.0091727865, -0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, -0.0000000000, -0.1750441813, -0.0000000000, 0.6768281195, 0.0000000000, -0.1061283719, -0.0000000000 ] + - [ 0.1557365117, 0.0000000000, 0.2030119447, -0.0000000000, 0.6591906319, -0.0000000000, 0.2359104349, 0.0000000000, -0.0432906658, -0.0000000000, -0.6651858274, -0.0000000000 ] + - [ -0.6896825349, -0.0000000000, 0.0368466621, 0.0000000000, 0.1515926271, 0.0000000000, 0.6431996590, 0.0000000000, 0.2000740237, 0.0000000000, 0.2150920355, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.00917278651260, 0.00000000000000 ] + - [ 0.15573651170999, -0.00000000000000 ] + - [ -0.68968253487238, -0.00000000000000 ] + - # atom 2 + - [ -0.00917278651260, -0.00000000000000 ] + - [ 0.15573651170999, 0.00000000000000 ] + - [ -0.68968253487238, -0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, -0.00000000000000 ] + - [ 0.03684666210075, -0.00000000000000 ] + - # atom 2 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, -0.00000000000000 ] + - [ 0.03684666210075, 0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, -0.00000000000000 ] + - [ 0.15159262707676, -0.00000000000000 ] + - # atom 2 + - [ -0.20612468599030, -0.00000000000000 ] + - [ 0.65919063194297, -0.00000000000000 ] + - [ 0.15159262707676, 0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.17504418127870, 0.00000000000000 ] + - [ -0.23591043494174, 0.00000000000000 ] + - [ -0.64319965895985, -0.00000000000000 ] + - # atom 2 + - [ -0.17504418127870, -0.00000000000000 ] + - [ 0.23591043494174, 0.00000000000000 ] + - [ 0.64319965895985, 0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.67682811945392, 0.00000000000000 ] + - [ 0.04329066578701, -0.00000000000000 ] + - [ -0.20007402373168, -0.00000000000000 ] + - # atom 2 + - [ 0.67682811945392, 0.00000000000000 ] + - [ -0.04329066578701, -0.00000000000000 ] + - [ 0.20007402373168, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.10612837187547, 0.00000000000000 ] + - [ 0.66518582737557, -0.00000000000000 ] + - [ -0.21509203551444, -0.00000000000000 ] + - # atom 2 + - [ -0.10612837187547, -0.00000000000000 ] + - [ -0.66518582737557, -0.00000000000000 ] + - [ 0.21509203551444, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.3459939779, -0.0180790041, 0.0000000000, 0.0000000000, 0.6160195267, 0.0219376283, 0.1182411365, 0.0042758169, 0.6968314256, -0.0206570889, 0.0000000000, 0.0000000000 ] + - [ 0.6162777487, 0.0127692338, -0.0000000000, 0.0000000000, -0.3444279467, -0.0375242946, 0.6971185974, -0.0051392851, -0.1180019741, 0.0086477209, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019 ] + - [ 0.3388837096, 0.0720868540, 0.0000000000, 0.0000000000, 0.5893512944, 0.1806277074, -0.1131055046, -0.0347331800, -0.6784339186, -0.1604000285, -0.0000000000, -0.0000000000 ] + - [ 0.5919736727, 0.1718385511, 0.0000000000, 0.0000000000, -0.3229798469, -0.1253901975, -0.6746950020, -0.1754634015, 0.1162193492, 0.0221881013, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: 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+ eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11824113648234, 0.00427581694063 ] + - [ 0.69711859735711, -0.00513928513599 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.11310550460044, -0.03473318004770 ] + - [ -0.67469500204496, -0.17546340145001 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69683142560566, -0.02065708888596 ] + - [ -0.11800197409443, 0.00864772091148 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67843391858231, -0.16040002852214 ] + - [ 0.11621934919952, 0.02218810128846 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2056607452, -0.0041723037, 0.0129560994, 0.0130482282, 0.7931159354, -0.0993346323, 0.0000000000, 0.0000000000, -0.1392970205, -0.0295093564, 0.5451528032, 0.0313342638 ] + - [ -0.8694983607, -0.0188319286, -0.3407210874, -0.0231227690, -0.0027223070, 0.0144410257, 0.0000000000, 0.0000000000, -0.2074147731, -0.0064714676, 0.2890912684, 0.0118302029 ] + - [ 0.1061541212, 0.0287661969, -0.0649082037, -0.0213620791, 0.0831865378, 0.0300284574, 0.0000000000, 0.0000000000, -0.8693404937, -0.2475342728, -0.3825502911, -0.1097353703 ] + - [ 0.2680937799, 0.0504796392, 0.0879848679, 0.0084022388, -0.5916518813, 0.0137464075, 0.0000000000, 0.0000000000, -0.3260999488, -0.0384651134, 0.6682165454, 0.1148502985 ] + - [ 0.3264811883, 0.0905294559, -0.8873349070, -0.2884298463, -0.0458263468, -0.0268535836, 0.0000000000, 0.0000000000, 0.1047097125, 0.0291855163, -0.0042496942, -0.0020714009 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20566074520645, -0.00417230370374 ] + - [ -0.86949836068542, -0.01883192859750 ] + - # atom 2 + - [ 0.10615412117025, 0.02876619689756 ] + - [ 0.26809377989474, 0.05047963917647 ] + - [ 0.32648118827261, 0.09052945588421 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.01295609941247, 0.01304822816332 ] + - [ -0.34072108740861, -0.02312276895248 ] + - # atom 2 + - [ -0.06490820371385, -0.02136207905713 ] + - [ 0.08798486794611, 0.00840223878271 ] + - [ -0.88733490702365, -0.28842984627661 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.79311593535690, -0.09933463226739 ] + - [ -0.00272230704073, 0.01444102568345 ] + - # atom 2 + - [ 0.08318653784220, 0.03002845740430 ] + - [ -0.59165188131908, 0.01374640753007 ] + - [ -0.04582634684948, -0.02685358357136 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.13929702048443, -0.02950935642867 ] + - [ -0.20741477314605, -0.00647146755533 ] + - # atom 2 + - [ -0.86934049365487, -0.24753427280514 ] + - [ -0.32609994883494, -0.03846511338060 ] + - [ 0.10470971251749, 0.02918551629644 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.54515280315434, 0.03133426380634 ] + - [ 0.28909126844509, 0.01183020289676 ] + - # atom 2 + - [ -0.38255029107562, -0.10973537026894 ] + - [ 0.66821654542663, 0.11485029846931 ] + - [ -0.00424969416840, -0.00207140094975 ] + +- q-position: [ 0.5000000, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0455059890, 0.0000000000, 0.6146635997, -0.0000000000, 0.3465802421, 0.0000000000, 0.0157248129, 0.0000000000, -0.6021717409, 0.0000000000, -0.3703267809, 0.0000000000 ] + - [ -0.1955572429, 0.0649419530, 0.3210953454, 0.0110236153, -0.5951425430, -0.0110236153, -0.0094109061, 0.0929830273, 0.3668671271, 0.0112141433, -0.5969457592, -0.0142865700 ] + - [ 0.3267954060, -0.5904861345, 0.0944371294, -0.1002324642, -0.1245769738, 0.1002324642, 0.5679056432, 0.4104893448, -0.0148671233, 0.0495067376, 0.0482891663, -0.0630704864 ] + - [ 0.0321775934, 0.0321775934, -0.4346327995, -0.4346327995, -0.2450692394, -0.2450692394, 0.0111191218, 0.0111191218, -0.4257997215, -0.4257997215, -0.2618605780, -0.2618605780 ] + - [ 0.1842007479, 0.0923589572, -0.2192538230, -0.2348435693, 0.4130344548, 0.4286242010, -0.0724034447, 0.0590944136, 0.2514846366, 0.2673438302, -0.4120022638, -0.4322065249 ] + - [ -0.6486159976, 0.1864575023, -0.1376521897, 0.0040979205, 0.1589642780, 0.0172141678, 0.1113101321, 0.6918297307, -0.0455191936, 0.0244939062, 0.0787431656, -0.0104519717 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.04550598899050, 0.00000000000000 ] + - [ -0.19555724288475, 0.06494195302434 ] + - [ 0.32679540599415, -0.59048613453647 ] + - # atom 2 + - [ 0.03217759339978, 0.03217759339978 ] + - [ 0.18420074792096, 0.09235895718694 ] + - [ -0.64861599756644, 0.18645750228829 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.61466359969213, -0.00000000000000 ] + - [ 0.32109534541419, 0.01102361528646 ] + - [ 0.09443712935550, -0.10023246416191 ] + - # atom 2 + - [ -0.43463279949083, -0.43463279949083 ] + - [ -0.21925382302757, -0.23484356927206 ] + - [ -0.13765218966699, 0.00409792054086 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.34658024205012, 0.00000000000000 ] + - [ -0.59514254297443, -0.01102361528646 ] + - [ -0.12457697378111, 0.10023246416191 ] + - # atom 2 + - [ -0.24506923937891, -0.24506923937891 ] + - [ 0.41303445478758, 0.42862420103207 ] + - [ 0.15896427804424, 0.01721416783640 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.01572481291582, 0.00000000000000 ] + - [ -0.00941090611567, 0.09298302729896 ] + - [ 0.56790564319640, 0.41048934476409 ] + - # atom 2 + - [ 0.01111912184567, 0.01111912184567 ] + - [ -0.07240344466985, 0.05909441360685 ] + - [ 0.11131013209077, 0.69182973066579 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.60217174094925, 0.00000000000000 ] + - [ 0.36686712713303, 0.01121414329422 ] + - [ -0.01486712327739, 0.04950673759131 ] + - # atom 2 + - [ -0.42579972146413, -0.42579972146413 ] + - [ 0.25148463662165, 0.26734383015873 ] + - [ -0.04551919355142, 0.02449390617906 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.37032678091235, 0.00000000000000 ] + - [ -0.59694575919181, -0.01428657001008 ] + - [ 0.04828916627607, -0.06307048643952 ] + - # atom 2 + - [ -0.26186057803811, -0.26186057803811 ] + - [ -0.41200226379105, -0.43220652485910 ] + - [ 0.07874316558577, -0.01045197172246 ] + +- q-position: [ 0.5000000, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0715508197, 0.0073134682, 0.0000000000, 0.0000000000, -0.7030641558, -0.0229735989, 0.2538855581, 0.0020063074, 0.0000000000, 0.0000000000, -0.6597807263, -0.0150828155 ] + - [ -0.7033730190, -0.0096638264, -0.0000000000, 0.0000000000, 0.0711345537, 0.0106245889, 0.6599513152, 0.0015361331, 0.0000000000, 0.0000000000, 0.2538555725, 0.0043875085 ] + - [ 0.0000000000, -0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000 ] + - [ -0.0672199198, 0.0255829827, 0.0000000000, -0.0000000000, -0.6850538305, 0.1597756010, -0.2457538881, 0.0637724736, -0.0000000000, 0.0000000000, 0.6412029631, -0.1561949366 ] + - [ -0.6819073469, 0.1727117936, 0.0000000000, -0.0000000000, 0.0714605485, -0.0081484125, -0.6378615999, 0.1693241786, -0.0000000000, 0.0000000000, -0.2463412243, 0.0614646491 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.07155081971641, 0.00731346820989 ] + - [ -0.70337301898800, -0.00966382638324 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.06721991979774, 0.02558298265902 ] + - [ -0.68190734687187, 0.17271179364136 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70306415577480, -0.02297359887614 ] + - [ 0.07113455370161, 0.01062458888709 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68505383052461, 0.15977560096653 ] + - [ 0.07146054851229, -0.00814841246314 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25388555814325, 0.00200630742193 ] + - [ 0.65995131516801, 0.00153613307998 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.24575388810347, 0.06377247356976 ] + - [ -0.63786159991104, 0.16932417859170 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.65978072628312, -0.01508281545786 ] + - [ 0.25385557246684, 0.00438750848548 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64120296309881, -0.15619493657008 ] + - [ -0.24634122434968, 0.06146464910076 ] + +- q-position: [ 0.5000000, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0091727865, 0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, 0.0000000000, 0.1750441813, 0.0000000000, -0.6768281195, 0.0000000000, 0.1061283719, 0.0000000000 ] + - [ -0.1557365117, 0.0000000000, 0.2030119447, 0.0000000000, 0.6591906319, 0.0000000000, -0.2359104349, 0.0000000000, 0.0432906658, 0.0000000000, 0.6651858274, 0.0000000000 ] + - [ 0.6896825349, 0.0000000000, 0.0368466621, 0.0000000000, 0.1515926271, 0.0000000000, -0.6431996590, 0.0000000000, -0.2000740237, 0.0000000000, -0.2150920355, 0.0000000000 ] + - [ 0.0091727865, 0.0000000000, 0.6763345872, 0.0000000000, -0.2061246860, 0.0000000000, -0.1750441813, 0.0000000000, 0.6768281195, 0.0000000000, -0.1061283719, 0.0000000000 ] + - [ -0.1557365117, 0.0000000000, 0.2030119447, 0.0000000000, 0.6591906319, 0.0000000000, 0.2359104349, 0.0000000000, -0.0432906658, 0.0000000000, -0.6651858274, 0.0000000000 ] + - [ 0.6896825349, 0.0000000000, 0.0368466621, 0.0000000000, 0.1515926271, 0.0000000000, 0.6431996590, 0.0000000000, 0.2000740237, 0.0000000000, 0.2150920355, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.00917278651260, 0.00000000000000 ] + - [ -0.15573651170999, 0.00000000000000 ] + - [ 0.68968253487238, 0.00000000000000 ] + - # atom 2 + - [ 0.00917278651260, 0.00000000000000 ] + - [ -0.15573651170999, 0.00000000000000 ] + - [ 0.68968253487238, 0.00000000000000 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, 0.00000000000000 ] + - [ 0.03684666210075, 0.00000000000000 ] + - # atom 2 + - [ 0.67633458717782, 0.00000000000000 ] + - [ 0.20301194467084, 0.00000000000000 ] + - [ 0.03684666210075, 0.00000000000000 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, 0.00000000000000 ] + - [ 0.15159262707676, 0.00000000000000 ] + - # atom 2 + - [ -0.20612468599030, 0.00000000000000 ] + - [ 0.65919063194297, 0.00000000000000 ] + - [ 0.15159262707676, 0.00000000000000 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.17504418127870, 0.00000000000000 ] + - [ -0.23591043494174, 0.00000000000000 ] + - [ -0.64319965895985, 0.00000000000000 ] + - # atom 2 + - [ -0.17504418127870, 0.00000000000000 ] + - [ 0.23591043494174, 0.00000000000000 ] + - [ 0.64319965895985, 0.00000000000000 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ -0.67682811945392, 0.00000000000000 ] + - [ 0.04329066578701, 0.00000000000000 ] + - [ -0.20007402373168, 0.00000000000000 ] + - # atom 2 + - [ 0.67682811945392, 0.00000000000000 ] + - [ -0.04329066578701, 0.00000000000000 ] + - [ 0.20007402373168, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.10612837187547, 0.00000000000000 ] + - [ 0.66518582737557, 0.00000000000000 ] + - [ -0.21509203551444, 0.00000000000000 ] + - # atom 2 + - [ -0.10612837187547, 0.00000000000000 ] + - [ -0.66518582737557, 0.00000000000000 ] + - [ 0.21509203551444, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0341502430, 0.0000000000, -0.5934520442, 0.0000000000, -0.3829470357, 0.0000000000, -0.0020689994, 0.0000000000, 0.6846711573, 0.0000000000, 0.1766950072, 0.0000000000 ] + - [ -0.0663930958, -0.0314493537, -0.3839792978, 0.0037264448, 0.5891309708, -0.0085794355, -0.1567573658, 0.0088774303, 0.1718333428, -0.0015668882, -0.6676683537, 0.0061754466 ] + - [ 0.5975932759, -0.3692139386, 0.0030324603, 0.0187480094, 0.0485924529, -0.0619793026, 0.6878626873, -0.0467863465, 0.0411748693, -0.0009400197, -0.1514930068, 0.0030946174 ] + - [ 0.0329866017, 0.0088387333, -0.5732306562, -0.1535966914, -0.3698984318, -0.0991139861, 0.0019984999, 0.0005354964, -0.6613415534, -0.1772059351, -0.1706742709, -0.0457320330 ] + - [ -0.0559911142, -0.0475615406, -0.3718599954, -0.0957816859, 0.5712773410, 0.1441912170, 0.1537136361, 0.0319968526, -0.1663838042, -0.0429602439, 0.6465164294, 0.1668402624 ] + - [ 0.6727903778, -0.2019647577, -0.0019232102, 0.0188940450, 0.0629781292, -0.0472907569, -0.6765335321, -0.1328398235, -0.0400151646, -0.0097488511, 0.1471319537, 0.0362201045 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.03415024297468, 0.00000000000000 ] + - [ -0.06639309577485, -0.03144935371916 ] + - [ 0.59759327589655, -0.36921393864815 ] + - # atom 2 + - [ 0.03298660166330, 0.00883873327669 ] + - [ -0.05599111419758, -0.04756154062722 ] + - [ 0.67279037784441, -0.20196475773963 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.59345204421399, 0.00000000000000 ] + - [ -0.38397929782080, 0.00372644484426 ] + - [ 0.00303246029896, 0.01874800940467 ] + - # atom 2 + - [ -0.57323065617050, -0.15359669139700 ] + - [ -0.37185999542177, -0.09578168588542 ] + - [ -0.00192321017171, 0.01889404495437 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.38294703566291, 0.00000000000000 ] + - [ 0.58913097077385, -0.00857943547126 ] + - [ 0.04859245293876, -0.06197930264567 ] + - # atom 2 + - [ -0.36989843184775, -0.09911398609473 ] + - [ 0.57127734103355, 0.14419121699874 ] + - [ 0.06297812918311, -0.04729075685211 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00206899935097, 0.00000000000000 ] + - [ -0.15675736579166, 0.00887743025360 ] + - [ 0.68786268725925, -0.04678634651605 ] + - # atom 2 + - [ 0.00199849990768, 0.00053549643633 ] + - [ 0.15371363610044, 0.03199685257380 ] + - [ -0.67653353209357, -0.13283982345982 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68467115731284, 0.00000000000000 ] + - [ 0.17183334283544, -0.00156688823987 ] + - [ 0.04117486925479, -0.00094001967165 ] + - # atom 2 + - [ -0.66134155336389, -0.17720593514426 ] + - [ -0.16638380418041, -0.04296024389147 ] + - [ -0.04001516460108, -0.00974885106464 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.17669500724575, 0.00000000000000 ] + - [ -0.66766835368517, 0.00617544660153 ] + - [ -0.15149300678401, 0.00309461735467 ] + - # atom 2 + - [ -0.17067427087506, -0.04573203304955 ] + - [ 0.64651642941307, 0.16684026238400 ] + - [ 0.14713195366359, 0.03622010453003 ] + +- q-position: [ 0.5000000, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0888162345, 0.0000000000, -0.5382364317, 0.0000000000, -0.4499035675, 0.0000000000, -0.0000000000, 0.0000000000, -0.5000000000, 0.0000000000, -0.5000000000, 0.0000000000 ] + - [ 0.1105362101, -0.0180147533, 0.4567784337, -0.0400073282, -0.5246399480, 0.0443059367, -0.1052873765, 0.0256542120, -0.4940697686, -0.0048247987, 0.4940697686, 0.0048247987 ] + - [ 0.6852505968, -0.1000025549, -0.0056621849, -0.0047285758, 0.1420503782, -0.0140847041, 0.6772435889, -0.1720393882, -0.0766275742, 0.0000000000, 0.0766275742, -0.0000000000 ] + - [ 0.0769171154, 0.0444081173, -0.4661264231, -0.2691182158, -0.3896279187, -0.2249517838, -0.0000000000, -0.0000000000, 0.4330127019, 0.2500000000, 0.4330127019, 0.2500000000 ] + - [ 0.1047345426, 0.0396668711, 0.4155853916, 0.1937418543, -0.4765044912, -0.2239499072, 0.1040086487, 0.0304264889, 0.4254645715, 0.2512132825, -0.4254645715, -0.2512132825 ] + - [ 0.6434457022, 0.2560205454, -0.0025393081, -0.0069261592, 0.1300615882, 0.0588274776, -0.6725298466, -0.1896313138, 0.0663614258, 0.0383137871, -0.0663614258, -0.0383137871 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.08881623453442, 0.00000000000000 ] + - [ 0.11053621013403, -0.01801475325066 ] + - [ 0.68525059679981, -0.10000255488313 ] + - # atom 2 + - [ 0.07691711537531, 0.04440811726717 ] + - [ 0.10473454263947, 0.03966687110898 ] + - [ 0.64344570222878, 0.25602054542743 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.53823643169669, 0.00000000000000 ] + - [ 0.45677843372922, -0.04000732817035 ] + - [ -0.00566218490912, -0.00472857579156 ] + - # atom 2 + - [ -0.46612642309177, -0.26911821584810 ] + - [ 0.41558539159565, 0.19374185433132 ] + - [ -0.00253930807644, -0.00692615921377 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.44990356753146, 0.00000000000000 ] + - [ -0.52463994801753, 0.04430593674931 ] + - [ 0.14205037819987, -0.01408470406725 ] + - # atom 2 + - [ -0.38962791873561, -0.22495178376553 ] + - [ -0.47650449119811, -0.22394990724515 ] + - [ 0.13006158817193, 0.05882747757284 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10528737649315, 0.02565421199564 ] + - [ 0.67724358886219, -0.17203938823168 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.10400864873872, 0.03042648894423 ] + - [ -0.67252984662074, -0.18963131377057 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ -0.49406976855159, -0.00482479869154 ] + - [ -0.07662757415555, 0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ 0.42546457146194, 0.25121328251059 ] + - [ 0.06636142584910, 0.03831378707774 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ 0.49406976855159, 0.00482479869154 ] + - [ 0.07662757415555, -0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ -0.42546457146194, -0.25121328251059 ] + - [ -0.06636142584910, -0.03831378707774 ] + +- q-position: [ 0.5000000, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33728674873505, 0.46234845062128 ] + - [ -0.30442834815155, -0.28247998190591 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08843197747049, -0.56542747194032 ] + - [ 0.01551983860826, 0.41500686011850 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41160267550626, -0.05527021668068 ] + - [ -0.57130389576802, 0.03376831864996 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25196509799244, 0.33012898801756 ] + - [ 0.42785066592251, 0.38009505170921 ] + +- q-position: [ 0.5000000, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.2259240252, 0.0000000000, -0.1750502131, 0.0000000000, 0.9494146122, 0.0000000000, 0.0000000000, 0.0000000000, -0.1301063100, 0.0000000000 ] + - [ 0.0067486118, 0.1515435306, -0.5476429301, -0.0342781126, -0.4236346264, -0.0364347559, 0.1439930096, 0.0061342293, -0.1567378211, 0.0030971366, 0.6697653925, 0.0342611326 ] + - [ -0.3305944320, 0.8107536751, 0.0813308112, -0.0127062644, -0.0499276358, -0.0482432703, -0.0394995765, -0.0108842938, 0.2561326174, 0.3831384707, -0.0798350795, -0.0365805719 ] + - [ 0.0464366907, -0.0252854648, 0.6159070929, 0.4614943072, -0.3608427205, -0.2682394034, -0.1699860781, -0.1263296859, -0.0027545256, -0.0334332883, 0.3145622854, 0.2404092970 ] + - [ 0.0154562622, 0.0899006407, -0.0961394037, -0.1016257528, -0.4841506291, -0.4634101068, -0.1274777990, -0.1164308463, -0.2576171972, -0.2568608696, -0.4457801887, -0.4026000583 ] + - [ -0.0717029437, 0.4405868361, 0.1296288070, 0.1113627772, 0.2664411188, 0.2478749238, 0.0255357431, 0.0291261482, -0.5762111409, -0.5454684959, 0.0529543484, 0.0724158524 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00674861183713, 0.15154353061564 ] + - [ -0.33059443195159, 0.81075367505672 ] + - # atom 2 + - [ 0.04643669068547, -0.02528546475207 ] + - [ 0.01545626216415, 0.08990064071488 ] + - [ -0.07170294371648, 0.44058683612117 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.22592402522466, 0.00000000000000 ] + - [ -0.54764293011039, -0.03427811256652 ] + - [ 0.08133081116856, -0.01270626439026 ] + - # atom 2 + - [ 0.61590709287353, 0.46149430719099 ] + - [ -0.09613940366063, -0.10162575278524 ] + - [ 0.12962880695013, 0.11136277720519 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.17505021305861, 0.00000000000000 ] + - [ -0.42363462636311, -0.03643475588132 ] + - [ -0.04992763578270, -0.04824327031779 ] + - # atom 2 + - [ -0.36084272047087, -0.26823940344551 ] + - [ -0.48415062910868, -0.46341010680361 ] + - [ 0.26644111878917, 0.24787492382063 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.94941461218386, 0.00000000000000 ] + - [ 0.14399300957970, 0.00613422929624 ] + - [ -0.03949957651822, -0.01088429380628 ] + - # atom 2 + - [ -0.16998607814790, -0.12632968585213 ] + - [ -0.12747779904727, -0.11643084631261 ] + - [ 0.02553574309758, 0.02912614818263 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15673782105588, 0.00309713663439 ] + - [ 0.25613261742788, 0.38313847069568 ] + - # atom 2 + - [ -0.00275452557174, -0.03343328825332 ] + - [ -0.25761719720925, -0.25686086961613 ] + - [ -0.57621114092876, -0.54546849589593 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.13010631001682, 0.00000000000000 ] + - [ 0.66976539249730, 0.03426113260295 ] + - [ -0.07983507951972, -0.03658057192775 ] + - # atom 2 + - [ 0.31456228540140, 0.24040929696686 ] + - [ -0.44578018865337, -0.40260005834919 ] + - [ 0.05295434839825, 0.07241585238799 ] + +- q-position: [ 0.5000000, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0745988822, 0.0000000000, 0.1030344108, 0.0000000000, 0.4618685827, 0.0000000000, 0.0000000000, 0.0000000000, -0.2076847890, 0.0000000000, -0.8528560006, 0.0000000000 ] + - [ -0.4709626250, 0.0000000000, -0.7487737428, 0.0000000000, 0.3279593598, 0.0000000000, 0.0000000000, 0.0000000000, 0.3298387101, 0.0000000000, -0.0343681759, 0.0000000000 ] + - [ 0.0703214662, 0.0000000000, 0.1472735055, 0.0000000000, 0.7855634035, 0.0000000000, 0.0000000000, 0.0000000000, -0.2921148334, 0.0000000000, 0.5205040530, 0.0000000000 ] + - [ 0.5807674915, 0.0000000000, 0.0771271010, 0.0000000000, 0.2270441102, 0.0000000000, 0.0000000000, 0.0000000000, 0.7779273742, 0.0000000000, -0.0063642515, 0.0000000000 ] + - [ -0.6560436150, 0.0000000000, 0.6333117062, 0.0000000000, 0.1022799187, 0.0000000000, 0.0000000000, 0.0000000000, 0.3969526148, 0.0000000000, -0.0221471863, 0.0000000000 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07459888217525, 0.00000000000000 ] + - [ -0.47096262503207, 0.00000000000000 ] + - # atom 2 + - [ 0.07032146622914, 0.00000000000000 ] + - [ 0.58076749149220, 0.00000000000000 ] + - [ -0.65604361502445, 0.00000000000000 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10303441082634, 0.00000000000000 ] + - [ -0.74877374278907, 0.00000000000000 ] + - # atom 2 + - [ 0.14727350547113, 0.00000000000000 ] + - [ 0.07712710100913, 0.00000000000000 ] + - [ 0.63331170616963, 0.00000000000000 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.46186858265637, 0.00000000000000 ] + - [ 0.32795935984174, 0.00000000000000 ] + - # atom 2 + - [ 0.78556340349723, 0.00000000000000 ] + - [ 0.22704411015854, 0.00000000000000 ] + - [ 0.10227991872973, 0.00000000000000 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.20768478898404, 0.00000000000000 ] + - [ 0.32983871014792, 0.00000000000000 ] + - # atom 2 + - [ -0.29211483337181, 0.00000000000000 ] + - [ 0.77792737415556, 0.00000000000000 ] + - [ 0.39695261477438, 0.00000000000000 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.85285600059068, 0.00000000000000 ] + - [ -0.03436817587114, 0.00000000000000 ] + - # atom 2 + - [ 0.52050405299444, 0.00000000000000 ] + - [ -0.00636425153013, 0.00000000000000 ] + - [ -0.02214718633568, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.3459939779, -0.0180790041, 0.0000000000, 0.0000000000, 0.6160195267, 0.0219376283, 0.1182411365, 0.0042758169, 0.6968314256, -0.0206570889, 0.0000000000, 0.0000000000 ] + - [ 0.6162777487, 0.0127692338, -0.0000000000, 0.0000000000, -0.3444279467, -0.0375242946, 0.6971185974, -0.0051392851, -0.1180019741, 0.0086477209, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019 ] + - [ 0.3388837096, 0.0720868540, 0.0000000000, 0.0000000000, 0.5893512944, 0.1806277074, -0.1131055046, -0.0347331800, -0.6784339186, -0.1604000285, -0.0000000000, -0.0000000000 ] + - [ 0.5919736727, 0.1718385511, 0.0000000000, 0.0000000000, -0.3229798469, -0.1253901975, -0.6746950020, -0.1754634015, 0.1162193492, 0.0221881013, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.34599397792702, -0.01807900410279 ] + - [ 0.61627774867971, 0.01276923377319 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33888370959845, 0.07208685400200 ] + - [ 0.59197367272506, 0.17183855111497 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.61601952673152, 0.02193762827565 ] + - [ -0.34442794669748, -0.03752429459525 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.58935129436613, 0.18062770739245 ] + - [ -0.32297984691546, -0.12539019753386 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11824113648234, 0.00427581694063 ] + - [ 0.69711859735711, -0.00513928513599 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.11310550460044, -0.03473318004770 ] + - [ -0.67469500204496, -0.17546340145001 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69683142560566, -0.02065708888596 ] + - [ -0.11800197409443, 0.00864772091148 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67843391858231, -0.16040002852214 ] + - [ 0.11621934919952, 0.02218810128846 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0888162345, 0.0000000000, -0.5382364317, 0.0000000000, -0.4499035675, 0.0000000000, -0.0000000000, 0.0000000000, -0.5000000000, 0.0000000000, -0.5000000000, 0.0000000000 ] + - [ 0.1105362101, -0.0180147533, 0.4567784337, -0.0400073282, -0.5246399480, 0.0443059367, -0.1052873765, 0.0256542120, -0.4940697686, -0.0048247987, 0.4940697686, 0.0048247987 ] + - [ 0.6852505968, -0.1000025549, -0.0056621849, -0.0047285758, 0.1420503782, -0.0140847041, 0.6772435889, -0.1720393882, -0.0766275742, 0.0000000000, 0.0766275742, -0.0000000000 ] + - [ 0.0769171154, 0.0444081173, -0.4661264231, -0.2691182158, -0.3896279187, -0.2249517838, -0.0000000000, -0.0000000000, 0.4330127019, 0.2500000000, 0.4330127019, 0.2500000000 ] + - [ 0.1047345426, 0.0396668711, 0.4155853916, 0.1937418543, -0.4765044912, -0.2239499072, 0.1040086487, 0.0304264889, 0.4254645715, 0.2512132825, -0.4254645715, -0.2512132825 ] + - [ 0.6434457022, 0.2560205454, -0.0025393081, -0.0069261592, 0.1300615882, 0.0588274776, -0.6725298466, -0.1896313138, 0.0663614258, 0.0383137871, -0.0663614258, -0.0383137871 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.08881623453442, 0.00000000000000 ] + - [ 0.11053621013403, -0.01801475325066 ] + - [ 0.68525059679981, -0.10000255488313 ] + - # atom 2 + - [ 0.07691711537531, 0.04440811726717 ] + - [ 0.10473454263947, 0.03966687110898 ] + - [ 0.64344570222878, 0.25602054542743 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.53823643169669, 0.00000000000000 ] + - [ 0.45677843372922, -0.04000732817035 ] + - [ -0.00566218490912, -0.00472857579156 ] + - # atom 2 + - [ -0.46612642309177, -0.26911821584810 ] + - [ 0.41558539159565, 0.19374185433132 ] + - [ -0.00253930807644, -0.00692615921377 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.44990356753146, 0.00000000000000 ] + - [ -0.52463994801753, 0.04430593674931 ] + - [ 0.14205037819987, -0.01408470406725 ] + - # atom 2 + - [ -0.38962791873561, -0.22495178376553 ] + - [ -0.47650449119811, -0.22394990724515 ] + - [ 0.13006158817193, 0.05882747757284 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.10528737649315, 0.02565421199564 ] + - [ 0.67724358886219, -0.17203938823168 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.10400864873872, 0.03042648894423 ] + - [ -0.67252984662074, -0.18963131377057 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ -0.49406976855159, -0.00482479869154 ] + - [ -0.07662757415555, 0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ 0.42546457146194, 0.25121328251059 ] + - [ 0.06636142584910, 0.03831378707774 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.50000000000000, 0.00000000000000 ] + - [ 0.49406976855159, 0.00482479869154 ] + - [ 0.07662757415555, -0.00000000000000 ] + - # atom 2 + - [ 0.43301270189235, 0.24999999999977 ] + - [ -0.42546457146194, -0.25121328251059 ] + - [ -0.06636142584910, -0.03831378707774 ] + +- q-position: [ 0.5000000, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0073310265, 0.0000000000, 0.4332200804, -0.0000000000, 0.5588082122, 0.0000000000, 0.0302675247, 0.0000000000, 0.6829690117, 0.0000000000, -0.1806577039, 0.0000000000 ] + - [ 0.0807432337, 0.0004332786, 0.5546695359, -0.0000187172, -0.4310708155, 0.0000088265, -0.1031625769, -0.0317255612, -0.1743850562, 0.0052203085, -0.6765394595, 0.0144198376 ] + - [ -0.7024143773, -0.0063750325, 0.0682787791, 0.0002753954, -0.0437186127, -0.0001298680, 0.6908850143, -0.1005621472, -0.0533115717, 0.0165470811, -0.0857908180, 0.0457073027 ] + - [ 0.0051838185, 0.0051838185, 0.3063328566, 0.3063328566, 0.3951370762, 0.3951370762, -0.0214023720, -0.0214023720, -0.4829320195, -0.4829320195, 0.1277442875, 0.1277442875 ] + - [ 0.0567877139, 0.0574004623, 0.3922238252, 0.3921973551, -0.3048193381, -0.3048068556, 0.0505135982, 0.0953803171, 0.1270001713, 0.1196175402, 0.4885820045, 0.4681892747 ] + - [ -0.4921741407, -0.5011897981, 0.0480856537, 0.0484751217, -0.0308218969, -0.0310055580, -0.5596376549, -0.4174213024, 0.0493975271, 0.0259964206, 0.0929832129, 0.0283433255 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00733102646435, 0.00000000000000 ] + - [ 0.08074323374621, 0.00043327857835 ] + - [ -0.70241437733420, -0.00637503247568 ] + - # atom 2 + - [ 0.00518381852600, 0.00518381852600 ] + - [ 0.05678771389598, 0.05740046233777 ] + - [ -0.49217414072210, -0.50118979810977 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.43322008040846, -0.00000000000000 ] + - [ 0.55466953590758, -0.00001871722931 ] + - [ 0.06827877908966, 0.00027539543999 ] + - # atom 2 + - [ 0.30633285660301, 0.30633285660301 ] + - [ 0.39222382523761, 0.39219735507807 ] + - [ 0.04808565372231, 0.04847512168856 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.55880821216394, 0.00000000000000 ] + - [ -0.43107081550682, 0.00000882646811 ] + - [ -0.04371861265895, -0.00012986799637 ] + - # atom 2 + - [ 0.39513707620386, 0.39513707620386 ] + - [ -0.30481933807194, -0.30480685556103 ] + - [ -0.03082189693432, -0.03100555801610 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.03026752472562, 0.00000000000000 ] + - [ -0.10316257689017, -0.03172556116169 ] + - [ 0.69088501430110, -0.10056214724987 ] + - # atom 2 + - [ -0.02140237198322, -0.02140237198322 ] + - [ 0.05051359824934, 0.09538031711810 ] + - [ -0.55963765488354, -0.41742130238141 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.68296901172083, 0.00000000000000 ] + - [ -0.17438505622487, 0.00522030851853 ] + - [ -0.05331157172792, 0.01654708111403 ] + - # atom 2 + - [ -0.48293201952807, -0.48293201952807 ] + - [ 0.12700017134755, 0.11961754024086 ] + - [ 0.04939752714910, 0.02599642061995 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.18065770389347, 0.00000000000000 ] + - [ -0.67653945954964, 0.01441983755324 ] + - [ -0.08579081804626, 0.04570730270010 ] + - # atom 2 + - [ 0.12774428749666, 0.12774428749666 ] + - [ 0.48858200450533, 0.46818927467033 ] + - [ 0.09298321289304, 0.02834332551506 ] + +- q-position: [ 0.5000000, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.2009234630, -0.0508056346, 0.0000000000, 0.0000000000, -0.6450155183, 0.2024932855, 0.2126571720, -0.0422687924, 0.6564081408, -0.1487233308, 0.0000000000, 0.0000000000 ] + - [ -0.6756173089, 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0.14860200588249 ] + - [ -0.31677651084988, -0.59724466650736 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, -0.61237243569598 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64501551826813, 0.20249328554549 ] + - [ -0.20720337803120, 0.00426739203103 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.49787208851200, -0.45735318188290 ] + - [ -0.10729735892229, -0.17730969310951 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21265717200241, -0.04226879244462 ] + - [ -0.67300786007183, -0.00712015889876 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14293443404545, -0.16303211702881 ] + - [ 0.33033769155030, 0.58640198321836 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.65640814075086, -0.14872333084360 ] + - [ 0.21678942775279, -0.00347384994018 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45700225302117, -0.49410445971959 ] + - [ -0.11140315617343, -0.18600822673577 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, 0.61237243569598 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.1041221042, -0.0879034199, 0.0000000000, 0.0000000000, -0.6924177932, 0.0446001773, 0.1422194191, -0.0512503046, 0.0000000000, 0.0000000000, 0.6900573349, -0.0311113756 ] + - [ -0.6865973810, 0.1000780328, -0.0000000000, 0.0000000000, -0.1200987358, -0.0643794802, -0.6892693335, 0.0453302214, 0.0000000000, 0.0000000000, 0.1470116304, 0.0352212639 ] + - [ -0.0000000000, 0.0000000000, -0.1830127019, -0.6830127019, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.1830127019, 0.6830127019, -0.0000000000, -0.0000000000 ] + - [ 0.1118569671, 0.0778231503, 0.0000000000, 0.0000000000, -0.2222913751, -0.6572808538, -0.0863130871, -0.1241088550, -0.0000000000, -0.0000000000, -0.2086512616, -0.6584919849 ] + - [ -0.2743724350, -0.6373000417, 0.0000000000, 0.0000000000, 0.0311019625, -0.1326691062, 0.2221816623, 0.6540507259, -0.0000000000, -0.0000000000, -0.0040282814, -0.1511182644 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10412210420474, -0.08790341988253 ] + - [ -0.68659738096516, 0.10007803275801 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11185696706804, 0.07782315034362 ] + - [ -0.27437243499680, -0.63730004166237 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, -0.68301270189212 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69241779322761, 0.04460017725011 ] + - [ -0.12009873579749, -0.06437948020070 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22229137511846, -0.65728085377324 ] + - [ 0.03110196249172, -0.13266910620122 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14221941911883, -0.05125030458022 ] + - [ -0.68926933352403, 0.04533022136808 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.08631308705065, -0.12410885503399 ] + - [ 0.22218166225231, 0.65405072591103 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, 0.68301270189212 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69005733487587, -0.03111137557149 ] + - [ 0.14701163037259, 0.03522126387931 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.20865126163479, -0.65849198485946 ] + - [ -0.00402828137651, -0.15111826442629 ] + +- q-position: [ 0.5000000, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0126110920, 0.0922905738, 0.6979701588, 0.0645063391, 0.0000000000, 0.0000000000, 0.1467205846, 0.0048257569, 0.0000000000, 0.0000000000, -0.6913045615, 0.0234048150 ] + - [ -0.6933333179, -0.1030161180, 0.0341578774, -0.0866592699, -0.0000000000, 0.0000000000, 0.6916748843, -0.0059696315, 0.0000000000, 0.0000000000, 0.1463833568, -0.0110512768 ] + - [ -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, -0.0000000000 ] + - [ 0.0117051787, -0.0924098395, -0.6574919333, -0.2429563089, -0.0000000000, -0.0000000000, 0.1404722041, 0.0426354048, 0.0000000000, 0.0000000000, -0.6738065417, -0.1563154712 ] + - [ 0.6430460247, 0.2789537962, -0.0554230455, 0.0748657177, -0.0000000000, -0.0000000000, 0.6696516885, 0.1732524119, 0.0000000000, 0.0000000000, 0.1442557458, 0.0272120870 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.01261109198535, 0.09229057378460 ] + - [ -0.69333331794891, -0.10301611801755 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.01170517873259, -0.09240983952692 ] + - [ 0.64304602473792, 0.27895379620683 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69797015879334, 0.06450633909511 ] + - [ 0.03415787743866, -0.08665926989906 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.65749193326978, -0.24295630890062 ] + - [ -0.05542304547382, 0.07486571766143 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14672058457227, 0.00482575686960 ] + - [ 0.69167488434499, -0.00596963145865 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14047220410168, 0.04263540478769 ] + - [ 0.66965168849798, 0.17325241188857 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69130456151139, 0.02340481503768 ] + - [ 0.14638335680205, -0.01105127675680 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.67380654167407, -0.15631547118133 ] + - [ 0.14425574577134, 0.02721208699362 ] + +- q-position: [ 0.5000000, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0933927923, 0.0706939572, -0.0354294020, 0.0237746932, 0.0000000000, 0.0000000000, -0.0838674892, 0.0849501172, -0.1494245624, 0.3154591410, 0.8123739274, 0.4340689192 ] + - [ 0.4547394263, 0.1095678793, 0.8089895538, -0.2875979421, 0.0000000000, 0.0000000000, -0.0335581011, 0.0286327289, -0.1734341748, 0.0774069832, -0.0608489030, -0.0480670074 ] + - [ -0.0474096022, 0.0000381099, 0.0276846726, -0.0282831489, 0.0000000000, 0.0000000000, -0.9537315767, -0.1607091672, 0.2410574645, 0.0304928714, -0.0234160807, -0.0341725687 ] + - [ -0.0851064756, -0.0450974066, -0.1815237759, -0.0278477634, 0.0000000000, 0.0000000000, -0.2099757455, 0.0118946654, -0.8813453706, 0.0565906294, -0.0057131761, -0.3643633266 ] + - [ -0.8691784399, 0.0221667370, 0.3961412222, -0.2622636503, 0.0000000000, 0.0000000000, 0.0566844671, 0.0304624377, 0.0002508611, 0.0554602155, 0.1053796151, -0.0023525551 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09339279228358, 0.07069395723538 ] + - [ 0.45473942632527, 0.10956787932376 ] + - # atom 2 + - [ -0.04740960219771, 0.00003810990457 ] + - [ -0.08510647563348, -0.04509740662385 ] + - [ -0.86917843989811, 0.02216673702103 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03542940202317, 0.02377469323707 ] + - [ 0.80898955380757, -0.28759794205332 ] + - # atom 2 + - [ 0.02768467257676, -0.02828314890045 ] + - [ -0.18152377591097, -0.02784776336511 ] + - [ 0.39614122224101, -0.26226365032017 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08386748917013, 0.08495011723320 ] + - [ -0.03355810111323, 0.02863272894515 ] + - # atom 2 + - [ -0.95373157672233, -0.16070916718239 ] + - [ -0.20997574546782, 0.01189466542273 ] + - [ 0.05668446711357, 0.03046243767709 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14942456240693, 0.31545914095283 ] + - [ -0.17343417475315, 0.07740698316826 ] + - # atom 2 + - [ 0.24105746454538, 0.03049287143962 ] + - [ -0.88134537063160, 0.05659062939462 ] + - [ 0.00025086107285, 0.05546021548177 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.81237392741784, 0.43406891921275 ] + - [ -0.06084890297273, -0.04806700736582 ] + - # atom 2 + - [ -0.02341608070357, -0.03417256865908 ] + - [ -0.00571317613861, -0.36436332660508 ] + - [ 0.10537961510201, -0.00235255509420 ] + +- q-position: [ 0.5000000, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + 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-0.1487233308, 0.0000000000, 0.0000000000 ] + - [ -0.6756173089, -0.0242858275, -0.0000000000, 0.0000000000, -0.2072033780, 0.0042673920, -0.6730078601, -0.0071201589, 0.2167894278, -0.0034738499, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.3535533906, -0.6123724357, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3535533906, 0.6123724357 ] + - [ 0.1444607017, 0.1486020059, 0.0000000000, 0.0000000000, -0.4978720885, -0.4573531819, -0.1429344340, -0.1630321170, -0.4570022530, -0.4941044597, -0.0000000000, -0.0000000000 ] + - [ -0.3167765108, -0.5972446665, 0.0000000000, 0.0000000000, -0.1072973589, -0.1773096931, 0.3303376916, 0.5864019832, -0.1114031562, -0.1860082267, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20092346302233, -0.05080563462254 ] + - [ -0.67561730889509, -0.02428582753513 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14446070174960, 0.14860200588249 ] + - [ -0.31677651084988, -0.59724466650736 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, -0.61237243569598 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64501551826813, 0.20249328554549 ] + - [ -0.20720337803120, 0.00426739203103 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.49787208851200, -0.45735318188290 ] + - [ -0.10729735892229, -0.17730969310951 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21265717200241, -0.04226879244462 ] + - [ -0.67300786007183, -0.00712015889876 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14293443404545, -0.16303211702881 ] + - [ 0.33033769155030, 0.58640198321836 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.65640814075086, -0.14872333084360 ] + - [ 0.21678942775279, -0.00347384994018 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45700225302117, -0.49410445971959 ] + - [ -0.11140315617343, -0.18600822673577 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, 0.61237243569598 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.5000000, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.2517861403, 0.0000000000, 0.6581203026, 0.0000000000, 0.0590034472, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.2671972181, -0.0059005244, 0.1591472988, 0.0032773231, -0.6349037891, -0.0113756508, 0.0738609528, 0.4013009143, 0.5774312346, 0.0086778520, 0.0000000000, 0.0000000000 ] + - [ -0.6042909030, 0.0026598035, 0.2038098036, -0.0007922229, 0.3054178238, -0.0025138132, -0.1130572536, -0.5663216341, 0.4080414981, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0651670484, 0.2432067356, 0.1703340683, 0.6356953971, 0.0152712159, 0.0569929535, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.1830127019, -0.6830127019 ] + - [ -0.0634562599, -0.2596198618, 0.0380247009, 0.1545727198, -0.1533371575, -0.6162142022, 0.3685102960, -0.1752085213, -0.1410680394, -0.5600017358, 0.0000000000, 0.0000000000 ] + - [ -0.1589711673, -0.5830117820, 0.0535150874, 0.1966601106, 0.0814761066, 0.2943603411, -0.5177633219, 0.2557797457, -0.1056089109, -0.3941378212, -0.0000000000, -0.0000000000 ] + band: + - # 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0.29436034107312 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07386095280479, 0.40130091429210 ] + - [ -0.11305725360105, -0.56632163409787 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.36851029595304, -0.17520852130393 ] + - [ -0.51776332194269, 0.25577974566013 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.57743123462709, 0.00867785204598 ] + - [ 0.40804149808678, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14106803935004, -0.56000173581252 ] + - [ -0.10560891089661, -0.39413782119982 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, -0.68301270189241 ] + - [ 0.00000000000000, 0.00000000000000 ] + - 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0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ 0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ -0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.5000000, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3787500114, -0.2541560135, -0.4017558431, -0.3613106588, 0.0000000000, 0.0000000000, 0.1282234124, -0.0601938082, 0.0000000000, 0.0000000000, -0.6926763873, -0.0116139786 ] + - [ -0.5373373841, -0.0567598919, 0.4423160074, 0.1113705526, -0.0000000000, 0.0000000000, 0.6909674325, 0.0499946915, 0.0000000000, 0.0000000000, 0.1223661671, 0.0713516586 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, 0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + - [ 0.2009291248, 0.4094805699, 0.1672754369, 0.5137821307, -0.0000000000, -0.0000000000, 0.1411416366, 0.0119823391, 0.0000000000, 0.0000000000, -0.5940683587, -0.3563961941 ] + - [ 0.4369678791, 0.3178242003, -0.3273716226, -0.3176077315, -0.0000000000, -0.0000000000, 0.5733980040, 0.3887803892, 0.0000000000, 0.0000000000, 0.0702963800, 0.1229754325 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.37875001142841, -0.25415601351587 ] + - [ -0.53733738406173, -0.05675989188139 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20092912482293, 0.40948056994343 ] + - [ 0.43696787906001, 0.31782420031598 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.40175584313831, -0.36131065877015 ] + - [ 0.44231600737135, 0.11137055259976 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] 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-0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69267638725527, -0.01161397856769 ] + - [ 0.12236616710047, 0.07135165863492 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.59406835868104, -0.35639619410595 ] + - [ 0.07029637995534, 0.12297543253019 ] + +- q-position: [ 0.5000000, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0455059890, 0.0000000000, 0.6146635997, -0.0000000000, 0.3465802421, 0.0000000000, 0.0157248129, 0.0000000000, -0.6021717409, 0.0000000000, -0.3703267809, 0.0000000000 ] + - [ -0.1955572429, 0.0649419530, 0.3210953454, 0.0110236153, -0.5951425430, -0.0110236153, -0.0094109061, 0.0929830273, 0.3668671271, 0.0112141433, -0.5969457592, -0.0142865700 ] + - [ 0.3267954060, -0.5904861345, 0.0944371294, -0.1002324642, -0.1245769738, 0.1002324642, 0.5679056432, 0.4104893448, 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1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.60217174094925, 0.00000000000000 ] + - [ 0.36686712713303, 0.01121414329422 ] + - [ -0.01486712327739, 0.04950673759131 ] + - # atom 2 + - [ -0.42579972146413, -0.42579972146413 ] + - [ 0.25148463662165, 0.26734383015873 ] + - [ -0.04551919355142, 0.02449390617906 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.37032678091235, 0.00000000000000 ] + - [ -0.59694575919181, -0.01428657001008 ] + - [ 0.04828916627607, -0.06307048643952 ] + - # atom 2 + - [ -0.26186057803811, -0.26186057803811 ] + - [ -0.41200226379105, -0.43220652485910 ] + - [ 0.07874316558577, -0.01045197172246 ] + +- q-position: [ 0.5000000, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0019565545, 0.0000000000, -0.0029551556, 0.0000000000, -0.9011306904, 0.0000000000, 0.0074259664, 0.0000000000, 0.4289340199, 0.0000000000, 0.0625410214, 0.0000000000 ] + - [ 0.3274788665, 0.1943614112, -0.0519634521, -0.0906435960, 0.0041702136, -0.0095579151, -0.4086294827, -0.3859629419, -0.0708154988, -0.0765769745, 0.5815904779, 0.4229470760 ] + - [ 0.6509797966, -0.2657729376, 0.0887347531, -0.5950081619, -0.0095402179, 0.0060906512, 0.3543122457, 0.0750424082, -0.0140052814, 0.0016843944, -0.0996498711, 0.0474948074 ] + - [ -0.0189100816, 0.0137010060, -0.0451422509, 0.0055058633, -0.3251091104, -0.2853841092, 0.0213036941, -0.0042015426, -0.6696247757, -0.5893680508, -0.0958659508, -0.0695176956 ] + - [ 0.1817562029, 0.0869883424, 0.0252976069, -0.1108157181, -0.0065020623, -0.0110948799, -0.3968031551, -0.5887882201, 0.0583847990, 0.0559247101, -0.4514899901, -0.4814648113 ] + - [ 0.2387911429, 0.5122486194, -0.7821920794, 0.0188031209, 0.0169147079, 0.0116240551, 0.1285593130, 0.1780661917, 0.0383748955, 0.0343034028, -0.0791691587, -0.1040611945 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00195655445217, 0.00000000000000 ] + - [ 0.32747886650648, 0.19436141116443 ] + - [ 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-0.38596294189062 ] + - [ 0.35431224571471, 0.07504240816686 ] + - # atom 2 + - [ 0.02130369412736, -0.00420154262703 ] + - [ -0.39680315505633, -0.58878822007066 ] + - [ 0.12855931302701, 0.17806619169913 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.42893401993477, 0.00000000000000 ] + - [ -0.07081549875049, -0.07657697448638 ] + - [ -0.01400528140343, 0.00168439439698 ] + - # atom 2 + - [ -0.66962477568310, -0.58936805084609 ] + - [ 0.05838479900113, 0.05592471010264 ] + - [ 0.03837489545775, 0.03430340279821 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.06254102137804, 0.00000000000000 ] + - [ 0.58159047789014, 0.42294707596092 ] + - [ -0.09964987113987, 0.04749480739498 ] + - # atom 2 + - [ -0.09586595084408, -0.06951769561900 ] + - [ -0.45148999005801, -0.48146481129755 ] + - [ -0.07916915872735, -0.10406119445576 ] + +- q-position: [ 0.5000000, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.1041221042, -0.0879034199, 0.0000000000, 0.0000000000, -0.6924177932, 0.0446001773, 0.1422194191, -0.0512503046, 0.0000000000, 0.0000000000, 0.6900573349, -0.0311113756 ] + - [ -0.6865973810, 0.1000780328, -0.0000000000, 0.0000000000, -0.1200987358, -0.0643794802, -0.6892693335, 0.0453302214, 0.0000000000, 0.0000000000, 0.1470116304, 0.0352212639 ] + - [ -0.0000000000, 0.0000000000, -0.1830127019, -0.6830127019, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.1830127019, 0.6830127019, -0.0000000000, -0.0000000000 ] + - [ 0.1118569671, 0.0778231503, 0.0000000000, 0.0000000000, -0.2222913751, -0.6572808538, -0.0863130871, -0.1241088550, -0.0000000000, -0.0000000000, -0.2086512616, -0.6584919849 ] + - [ -0.2743724350, -0.6373000417, 0.0000000000, 0.0000000000, 0.0311019625, -0.1326691062, 0.2221816623, 0.6540507259, -0.0000000000, -0.0000000000, -0.0040282814, -0.1511182644 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10412210420474, -0.08790341988253 ] + - [ -0.68659738096516, 0.10007803275801 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11185696706804, 0.07782315034362 ] + - [ -0.27437243499680, -0.63730004166237 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, -0.68301270189212 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69241779322761, 0.04460017725011 ] + - [ -0.12009873579749, -0.06437948020070 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22229137511846, -0.65728085377324 ] + - [ 0.03110196249172, -0.13266910620122 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14221941911883, -0.05125030458022 ] + - [ -0.68926933352403, 0.04533022136808 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.08631308705065, -0.12410885503399 ] + - [ 0.22218166225231, 0.65405072591103 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, 0.68301270189212 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69005733487587, -0.03111137557149 ] + - [ 0.14701163037259, 0.03522126387931 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.20865126163479, -0.65849198485946 ] + - [ -0.00402828137651, -0.15111826442629 ] + +- q-position: [ 0.5000000, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0148090545, 0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0179605861, -0.1812121500, -0.6688254429, 0.0327572898, -0.1357617519, 0.0027942175, 0.1942578842, 0.0036398862, 0.6798752109, -0.0045081417, 0.0000000000, 0.0000000000 ] + - [ -0.4365381067, 0.5254091238, -0.1506443094, -0.0949769588, -0.0399970945, -0.0081015946, 0.6798704886, -0.0051715050, -0.1941863766, 0.0064051115, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0148090545, 0.0000000000, -0.1410147377, -0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812 ] + - [ 0.1812121500, 0.0179605861, -0.0327572898, -0.6688254429, -0.0027942175, -0.1357617519, 0.0036398862, -0.1942578842, -0.0045081417, -0.6798752109, 0.0000000000, 0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ 0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ -0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] 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0.1827702649, -0.6821079148, -0.0080591877, 0.0300772979, 0.0000000000, 0.0000000000, 0.1830127019, -0.6830127019, 0.0000000000, 0.0000000000 ] + - [ 0.0079392660, -0.1630747258, 0.0005112712, 0.0346362870, 0.0163936001, 0.6869315235, 0.0809658721, -0.0729522849, -0.0000000000, 0.0000000000, -0.3282794375, 0.6167293593 ] + - [ -0.2178866620, 0.6523149361, 0.0040166802, -0.0103805269, -0.0406051732, 0.1588645884, -0.2360951076, 0.6575572917, -0.0000000000, 0.0000000000, 0.0003876061, 0.1089832926 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.01882095844884, 0.00000000000000 ] + - [ -0.15957292246949, 0.03453810270276 ] + - [ 0.68648106149665, 0.04163082518692 ] + - # atom 2 + - [ 0.00487122249363, -0.01817964984126 ] + - [ 0.00793926602598, -0.16307472575090 ] + - [ -0.21788666203461, 0.65231493613646 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.70617007665638, 0.00000000000000 ] + - [ 0.03332375743978, -0.00945838076751 ] + - [ -0.01106641235776, -0.00119313704085 ] + - # atom 2 + - [ 0.18277026491946, -0.68210791479512 ] + - [ 0.00051127117846, 0.03463628701853 ] + - [ 0.00401668016120, -0.01038052691114 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.03113831013696, 0.00000000000000 ] + - [ 0.65928192352355, -0.19362596265655 ] + - [ 0.16396080098438, -0.00189559562826 ] + - # atom 2 + - [ -0.00805918769572, 0.03007729794829 ] + - [ 0.01639360007105, 0.68693152349874 ] + - [ -0.04060517317132, 0.15886458842030 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.09142200574664, 0.05932558621470 ] + - [ -0.69625748060947, -0.05786201155241 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08096587211315, -0.07295228486767 ] + - [ -0.23609510759565, 0.65755729169019 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189150, -0.68301270189241 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68067978651219, -0.15747228301913 ] + - [ -0.10516945716995, 0.02858135044104 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.32827943745791, 0.61672935930428 ] + - [ 0.00038760606266, 0.10898329264615 ] + +- q-position: [ 0.6666667, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0339848409, 0.0000000000, 0.7008792681, 0.0000000000, 0.0872541235, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0080016895, 0.0298941966, 0.0867527817, 0.0034486961, -0.6999687794, -0.0393456377, -0.2943898119, -0.0092228251, 0.6416472429, 0.0392223646, 0.0000000000, 0.0000000000 ] + - 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0.03086769551878, -0.00220803099184 ] + - [ -0.00506103480512, -0.70559317349915 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.70087926814853, 0.00000000000000 ] + - [ 0.08675278174976, 0.00344869612098 ] + - [ -0.03349721876802, 0.01040428604621 ] + - # atom 2 + - [ 0.13245373161396, -0.68824977842492 ] + - [ 0.01978128708014, -0.08453779821896 ] + - [ 0.00388642675743, 0.03485984108373 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.08725412350703, 0.00000000000000 ] + - [ -0.69996877939082, -0.03934563767906 ] + - [ -0.00042820855872, -0.02970123300819 ] + - # atom 2 + - [ 0.01648947940455, -0.08568184835744 ] + - [ -0.17091831461164, 0.67992006960860 ] + - [ -0.02924695563117, -0.00519251298362 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.29438981186156, -0.00922282505764 ] + - [ -0.64281452796291, -0.00624986478993 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.06469107946700, -0.28734210632507 ] + - [ 0.12761777254090, -0.63005022204723 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64164724287155, 0.03922236460747 ] + - [ -0.29430501777036, -0.01161801812347 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.15977552845066, 0.62267275408386 ] + - [ 0.06702708778890, -0.28680619123804 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.13363062095574, 0.69436507482950 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ -0.0614494035, 0.0000000000, 0.6644049475, 0.0000000000, 0.2340727163, 0.0000000000, 0.1073801261, 0.0000000000, -0.6825287025, 0.0000000000, 0.1504130274, 0.0000000000 ] + - [ 0.0749015645, 0.0149267845, -0.2274029839, 0.0034933984, 0.6651365717, -0.0059972353, 0.2980586528, 0.0216798936, -0.0928117545, 0.0062256448, -0.6339361936, 0.0127727738 ] + - [ -0.6772769381, 0.1780080522, -0.0785112530, 0.0260332083, 0.0450501078, -0.0271629425, -0.6117935351, -0.1576997168, -0.1560524666, -0.0339030610, -0.2713582813, -0.0412597024 ] + - [ -0.0159042759, 0.0593555658, 0.1719606541, -0.6417658979, 0.0605824769, -0.2260968819, -0.0277920217, 0.1037212370, 0.1766514270, -0.6592721009, -0.0389297561, 0.1452878278 ] + - [ 0.0338041181, -0.0684860194, -0.0554818594, 0.2205585731, 0.1663571279, -0.6440247913, -0.0980844250, 0.2822913811, 0.0180079386, -0.0912605861, 0.1517372082, -0.6156411787 ] + - [ -0.0033495955, 0.7002711602, 0.0048259407, 0.0825739371, -0.0145775618, -0.0505453495, 0.3106700478, -0.5501314858, 0.0731371926, -0.1419603499, 0.1100865034, -0.2514331753 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.06144940349069, 0.00000000000000 ] + - [ 0.07490156448222, 0.01492678453208 ] + - [ -0.67727693811913, 0.17800805218942 ] + - # atom 2 + - [ -0.01590427593352, 0.05935556584174 ] + - [ 0.03380411807889, -0.06848601944382 ] + - [ -0.00334959549605, 0.70027116016747 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.66440494753003, 0.00000000000000 ] + - [ -0.22740298388547, 0.00349339838419 ] + - [ -0.07851125303681, 0.02603320825266 ] + - # atom 2 + - [ 0.17196065408044, -0.64176589793367 ] + - [ -0.05548185942166, 0.22055857314419 ] + - [ 0.00482594065170, 0.08257393706348 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.23407271628334, 0.00000000000000 ] + - [ 0.66513657168864, -0.00599723533315 ] + - [ 0.04505010783167, -0.02716294252710 ] + - # atom 2 + - [ 0.06058247691277, -0.22609688188777 ] + - [ 0.16635712785192, -0.64402479132579 ] + - [ -0.01457756181423, -0.05054534947875 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.10738012612001, 0.00000000000000 ] + - [ 0.29805865277847, 0.02167989357117 ] + - [ -0.61179353506486, -0.15769971682259 ] + - # atom 2 + - [ -0.02779202170526, 0.10372123704952 ] + - [ -0.09808442500796, 0.28229138111574 ] + - [ 0.31067004782221, -0.55013148575520 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.68252870247242, 0.00000000000000 ] + - [ -0.09281175445073, 0.00622564481392 ] + - [ -0.15605246662381, -0.03390306098818 ] + - # atom 2 + - [ 0.17665142702828, -0.65927210090186 ] + - [ 0.01800793855006, -0.09126058605307 ] + - [ 0.07313719259606, -0.14196034989711 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.15041302741374, 0.00000000000000 ] + - [ -0.63393619359626, 0.01277277376830 ] + - [ -0.27135828132378, -0.04125970237630 ] + - # atom 2 + - [ -0.03892975612605, 0.14528782778930 ] + - [ 0.15173720822571, -0.61564117872420 ] + - [ 0.11008650336289, -0.25143317533792 ] + +- q-position: [ 0.6666667, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0079408955, 0.0000000000, 0.2293803513, 0.0000000000, -0.6688210498, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1668412374, 0.1197063436, 0.6404663978, -0.0154826638, 0.2176748751, -0.0038886983, -0.2049316127, -0.0096095348, -0.6765977714, 0.0112315043, 0.0000000000, -0.0000000000 ] + - [ 0.6179082587, -0.2756097219, 0.1888836305, 0.0356470054, 0.0721163583, 0.0089532688, -0.6765243807, 0.0150151002, 0.2044048077, -0.0175494618, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0079408955, 0.0000000000, -0.2293803513, -0.0000000000, 0.6688210498, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1197063436, 0.1668412374, -0.0154826638, -0.6404663978, -0.0038886983, -0.2176748751, 0.0096095348, -0.2049316127, -0.0112315043, -0.6765977714, 0.0000000000, -0.0000000000 ] + - [ -0.2756097219, -0.6179082587, 0.0356470054, -0.1888836305, 0.0089532688, -0.0721163583, -0.0150151002, -0.6765243807, 0.0175494618, 0.2044048077, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.00794089553789, 0.00000000000000 ] + - [ -0.16684123737984, 0.11970634363579 ] + - [ 0.61790825870587, -0.27560972189684 ] + - # atom 2 + - [ 0.00000000000000, -0.00794089553789 ] + - [ 0.11970634363579, 0.16684123737984 ] + - [ -0.27560972189684, -0.61790825870587 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.22938035129723, 0.00000000000000 ] + - [ 0.64046639778641, -0.01548266384872 ] + - [ 0.18888363050216, 0.03564700539641 ] + - # atom 2 + - [ 0.00000000000000, -0.22938035129723 ] + - [ -0.01548266384872, -0.64046639778641 ] + - [ 0.03564700539641, -0.18888363050216 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.66882104977103, 0.00000000000000 ] + - [ 0.21767487511153, -0.00388869833492 ] + - [ 0.07211635828414, 0.00895326875816 ] + - # atom 2 + - [ -0.00000000000000, 0.66882104977103 ] + - [ -0.00388869833492, -0.21767487511153 ] + - [ 0.00895326875816, -0.07211635828414 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.20493161266378, -0.00960953477308 ] + - [ -0.67652438074127, 0.01501510023630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00960953477308, -0.20493161266378 ] + - [ -0.01501510023630, -0.67652438074127 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67659777141415, 0.01123150434599 ] + - [ 0.20440480771630, -0.01754946181495 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01123150434599, -0.67659777141415 ] + - [ 0.01754946181495, 0.20440480771630 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.1403976499, 0.0345695123, -0.6915350794, -0.0295412019, 0.0000000000, 0.0000000000, 0.3944232397, -0.0334881255, 0.5856927223, -0.0165193375, 0.0000000000, 0.0000000000 ] + - [ -0.6912547643, -0.0355006972, 0.1365328812, 0.0475954162, -0.0000000000, 0.0000000000, -0.5854581484, 0.0234010656, 0.3957880871, 0.0065526080, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.6830127019, 0.1830127019, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019 ] + - [ 0.1445609642, 0.0029460010, 0.6603257673, 0.2075170588, -0.0000000000, -0.0000000000, 0.3896509584, 0.0697372010, 0.5700112459, 0.1356319764, 0.0000000000, 0.0000000000 ] + - [ 0.6585125728, 0.2132009383, -0.1195620359, -0.0813109517, -0.0000000000, -0.0000000000, -0.5715657872, -0.1289240253, 0.3806059953, 0.1087668281, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14039764994059, 0.03456951229631 ] + - [ -0.69125476432761, -0.03550069724858 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14456096419010, 0.00294600096311 ] + - [ 0.65851257284694, 0.21320093834986 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69153507944275, -0.02954120191977 ] + - [ 0.13653288117532, 0.04759541624161 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66032576734645, 0.20751705879054 ] + - [ -0.11956203588195, -0.08131095169170 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.39442323971003, -0.03348812545872 ] + - [ -0.58545814842602, 0.02340106560568 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.38965095837798, 0.06973720101361 ] + - [ -0.57156578723045, -0.12892402529220 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.58569272226884, -0.01651933749335 ] + - [ 0.39578808711004, 0.00655260802076 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.57001124586471, 0.13563197638340 ] + - [ 0.38060599532621, 0.10876682808577 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ -0.6989958318, 0.0000000000, -0.0652761966, 0.0000000000, -0.0845212716, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.0861887812, 0.0000000000, 0.0143712782, 0.0000000000, 0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0630580779, 0.0000000000, -0.7039406825, 0.0000000000, 0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6989958318, 0.0000000000, 0.0652761966, 0.0000000000, 0.0845212716, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0861887812, 0.0000000000, -0.0143712782, 0.0000000000, -0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0630580779, 0.0000000000, 0.7039406825, 0.0000000000, -0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.69899583175646, 0.00000000000000 ] + - [ -0.08618878117847, 0.00000000000000 ] + - [ 0.06305807788112, 0.00000000000000 ] + - # atom 2 + - [ 0.69899583175646, 0.00000000000000 ] + - [ 0.08618878117847, 0.00000000000000 ] + - [ -0.06305807788112, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.06527619659472, 0.00000000000000 ] + - [ 0.01437127817538, 0.00000000000000 ] + - [ -0.70394068253066, 0.00000000000000 ] + - # atom 2 + - [ 0.06527619659472, 0.00000000000000 ] + - [ -0.01437127817538, 0.00000000000000 ] + - [ 0.70394068253066, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.08452127155468, 0.00000000000000 ] + - [ 0.70168722402690, 0.00000000000000 ] + - [ 0.02216290351476, 0.00000000000000 ] + - # atom 2 + - [ 0.08452127155468, 0.00000000000000 ] + - [ -0.70168722402690, 0.00000000000000 ] + - [ -0.02216290351476, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746749, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.5066672373, 0.0000000000, -0.1432273701, 0.0000000000, 0.4719896514, 0.0000000000, -0.0000000000, 0.0000000000, -0.5822763503, 0.0000000000, 0.4011910416, 0.0000000000 ] + - [ -0.4644371904, 0.0004782217, 0.0892625229, -0.0046475596, 0.5256470005, -0.0019236799, 0.1207469362, 0.0151353803, -0.3951994631, 0.0021271146, -0.5735803574, 0.0030872288 ] + - [ 0.1653956813, -0.0151804729, 0.6824999706, -0.0754341614, 0.0295601884, -0.0065950351, -0.6906717647, -0.0903527042, -0.0690442727, 0.0000000000, -0.1002087359, 0.0000000000 ] + - [ -0.5053663863, -0.0362836741, 0.1428596387, 0.0102568606, -0.4707778339, -0.0338003277, -0.0000000000, -0.0000000000, -0.5807813754, -0.0416982267, 0.4001609971, 0.0287302670 ] + - [ 0.4632790102, 0.0327824837, -0.0893661674, -0.0017566794, -0.5244351790, -0.0357241202, 0.1193530411, 0.0237435027, -0.3943371296, -0.0261795421, -0.5723287932, -0.0379961830 ] + - [ -0.1660581440, 0.0032971102, -0.6861496989, 0.0263650027, -0.0299565802, 0.0044612255, -0.6824281111, -0.1395814128, -0.0688670039, -0.0049444284, -0.0999514534, -0.0071761915 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.50666723732324, 0.00000000000000 ] + - [ -0.46443719036481, 0.00047822171557 ] + - [ 0.16539568125320, -0.01518047285370 ] + - # atom 2 + - [ -0.50536638627175, -0.03628367406135 ] + - [ 0.46327901015628, 0.03278248371590 ] + - [ -0.16605814402665, 0.00329711020403 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.14322737014151, 0.00000000000000 ] + - [ 0.08926252289246, -0.00464755959883 ] + - [ 0.68249997064161, -0.07543416144690 ] + - # atom 2 + - [ 0.14285963869703, 0.01025686058237 ] + - [ -0.08936616742883, -0.00175667937754 ] + - [ -0.68614969887814, 0.02636500272012 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.47198965143908, 0.00000000000000 ] + - [ 0.52564700052626, -0.00192367991884 ] + - [ 0.02956018842439, -0.00659503510582 ] + - # atom 2 + - [ -0.47077783392033, -0.03380032773309 ] + - [ -0.52443517897369, -0.03572412016439 ] + - [ -0.02995658015295, 0.00446122553478 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12074693624671, 0.01513538031815 ] + - [ -0.69067176465293, -0.09035270422555 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.11935304113526, 0.02374350273459 ] + - [ -0.68242811111806, -0.13958141282238 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.58227635034722, 0.00000000000000 ] + - [ -0.39519946307308, 0.00212711464965 ] + - [ -0.06904427272654, 0.00000000000000 ] + - # atom 2 + - [ -0.58078137544692, -0.04169822667289 ] + - [ -0.39433712963161, -0.02617954208715 ] + - [ -0.06886700388388, -0.00494442841942 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.40119104155791, 0.00000000000000 ] + - [ -0.57358035743716, 0.00308722884279 ] + - [ -0.10020873591661, 0.00000000000000 ] + - # atom 2 + - [ 0.40016099708333, 0.02873026696007 ] + - [ -0.57232879317706, -0.03799618296828 ] + - [ -0.09995145336530, -0.00717619148084 ] + +- q-position: [ 0.6666667, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ 0.5352927956, 0.0000000000, 0.4040741923, 0.0000000000, 0.2240215840, 0.0000000000, 0.0460436670, 0.0000000000, -0.6758489653, 0.0000000000, 0.2027514655, 0.0000000000 ] + - [ -0.2400063093, 0.0029627147, -0.0497636361, -0.0022845686, 0.6632479189, -0.0029585749, 0.2533588079, 0.0265425170, -0.1736063705, 0.0054021264, -0.6362334011, 0.0119797245 ] + - [ 0.3943173055, 0.0190703777, -0.5773742557, -0.0296879983, 0.0992173289, 0.0079810083, -0.6311942265, -0.1859533233, -0.1118413838, -0.0234803331, -0.2294700395, -0.0360401139 ] + - [ 0.1385439702, -0.5170531359, 0.1045820966, -0.3903056980, 0.0579810524, -0.2163882336, -0.0119169779, 0.0444747671, 0.1749225838, -0.6528199703, -0.0524759407, 0.1958428769 ] + - [ -0.0592564411, 0.2325950996, -0.0150865006, 0.0474766915, 0.1688034291, -0.6414140296, -0.0912121874, 0.2378561069, 0.0397145817, -0.1690890501, 0.1530977960, -0.6176548545 ] + - [ 0.1204773988, -0.3759454922, -0.1781118578, 0.5500168857, 0.0333883963, -0.0937709434, 0.3429822044, -0.5615585432, 0.0516269403, -0.1019533237, 0.0942032933, -0.2123231696 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.53529279564773, 0.00000000000000 ] + - [ -0.24000630931929, 0.00296271472750 ] + - [ 0.39431730551578, 0.01907037773049 ] + - # atom 2 + - [ 0.13854397021926, -0.51705313594277 ] + - [ -0.05925644112514, 0.23259509964057 ] + - [ 0.12047739884756, -0.37594549219659 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.40407419225476, 0.00000000000000 ] + - [ -0.04976363610101, -0.00228456860615 ] + - [ -0.57737425573055, -0.02968799827450 ] + - # atom 2 + - [ 0.10458209658954, -0.39030569803588 ] + - [ -0.01508650059505, 0.04747669145491 ] + - [ -0.17811185779855, 0.55001688568034 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.22402158396301, 0.00000000000000 ] + - [ 0.66324791888949, -0.00295857489839 ] + - [ 0.09921732887516, 0.00798100826443 ] + - # atom 2 + - [ 0.05798105244343, -0.21638823359611 ] + - [ 0.16880342912918, -0.64141402961808 ] + - [ 0.03338839631944, -0.09377094343801 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.04604366697687, 0.00000000000000 ] + - [ 0.25335880786336, 0.02654251701375 ] + - [ -0.63119422649763, -0.18595332327230 ] + - # atom 2 + - [ -0.01191697791993, 0.04447476707002 ] + - [ -0.09121218739755, 0.23785610692501 ] + - [ 0.34298220440874, -0.56155854321600 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.67584896534880, 0.00000000000000 ] + - [ -0.17360637052541, 0.00540212635880 ] + - [ -0.11184138384278, -0.02348033306581 ] + - # atom 2 + - [ 0.17492258384442, -0.65281997030134 ] + - [ 0.03971458167608, -0.16908905008455 ] + - [ 0.05162694028716, -0.10195332371892 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.20275146551449, 0.00000000000000 ] + - [ -0.63623340105157, 0.01197972448685 ] + - [ -0.22947003945289, -0.03604011393968 ] + - # atom 2 + - [ -0.05247594069739, 0.19584287685846 ] + - [ 0.15309779604818, -0.61765485447588 ] + - [ 0.09420329332735, -0.21232316959196 ] + +- q-position: [ 0.6666667, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1387537029, 0.0410542445, 0.0000000000, 0.0000000000, -0.6599302917, -0.2086958770, 0.0801749589, -0.0097544583, 0.0000000000, 0.0000000000, -0.6761804730, -0.1904121700 ] + - [ -0.6921203235, 0.0056050685, -0.0000000000, 0.0000000000, -0.1446918266, -0.0015219587, 0.7018913587, 0.0287288551, 0.0000000000, 0.0000000000, 0.0731943440, 0.0341432496 ] + - [ 0.0000000000, 0.0000000000, -0.3535533906, 0.6123724357, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.3535533906, -0.6123724357, 0.0000000000, 0.0000000000 ] + - [ 0.1049308701, -0.0996371093, 0.0000000000, -0.0000000000, -0.5107010770, 0.4671684588, -0.0316398707, 0.0743107803, -0.0000000000, 0.0000000000, 0.5029920129, -0.4903833821 ] + - [ -0.3412060300, 0.6021963169, 0.0000000000, -0.0000000000, -0.0736639682, 0.1245458182, -0.3758255977, 0.5934913198, -0.0000000000, 0.0000000000, -0.0661660935, 0.0463165365 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.13875370288177, 0.04105424449504 ] + - [ -0.69212032346444, 0.00560506851157 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10493087010671, -0.09963710931731 ] + - [ -0.34120603001094, 0.60219631685167 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, 0.61237243569598 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.65993029168686, -0.20869587695887 ] + - [ -0.14469182663900, -0.00152195871515 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.51070107695464, 0.46716845884853 ] + - [ -0.07366396823027, 0.12454581823181 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08017495887092, -0.00975445830214 ] + - [ 0.70189135868533, 0.02872885511362 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.03163987074561, 0.07431078028068 ] + - [ -0.37582559769239, 0.59349131976166 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, -0.61237243569598 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.67618047296544, -0.19041217002469 ] + - [ 0.07319434401177, 0.03414324957306 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.50299201291357, -0.49038338211897 ] + - [ -0.06616609350388, 0.04631653654104 ] + +- q-position: [ 0.6666667, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.2193710887, -0.0444254769, 0.0000000000, 0.0000000000, 0.6567089522, 0.1365139354, 0.1117208820, -0.0002830867, 0.0000000000, 0.0000000000, 0.6982248130, 0.0006891082 ] + - [ 0.6699922485, 0.0318290657, -0.0000000000, 0.0000000000, -0.2013234695, -0.0978067389, 0.6982251316, 0.0001729568, 0.0000000000, 0.0000000000, -0.1117204474, -0.0004210228 ] + - [ -0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, -0.0000000000, 0.0000000000 ] + - [ 0.1237052285, -0.1865323404, 0.0000000000, -0.0000000000, 0.5608932828, -0.3678334239, -0.0787984208, 0.0791987658, -0.0000000000, 0.0000000000, -0.4942067731, 0.4932322270 ] + - [ 0.4962626104, -0.4512495141, 0.0000000000, -0.0000000000, -0.2115169988, 0.0731973822, -0.4938420243, 0.4935974264, -0.0000000000, 0.0000000000, 0.0792959940, -0.0787005778 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21937108870376, -0.04442547686783 ] + - [ 0.66999224847994, 0.03182906569130 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12370522846772, -0.18653234036959 ] + - [ 0.49626261043103, -0.45124951405422 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.49999999999921, 0.50000000000079 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.65670895218711, 0.13651393541798 ] + - [ -0.20132346950300, -0.09780673893593 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.56089328281735, -0.36783342389778 ] + - [ -0.21151699884480, 0.07319738215057 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11172088204474, -0.00028308667964 ] + - [ 0.69822513164667, 0.00017295682526 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.07879842078301, 0.07919876580494 ] + - [ -0.49384202432545, 0.49359742643901 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.69822481301300, 0.00068910815229 ] + - [ -0.11172044737956, -0.00042102284081 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.49420677312088, 0.49323222702752 ] + - [ 0.07929599404493, -0.07870057783363 ] + +- q-position: [ 0.6666667, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1274948739, 0.0302112851, -0.0975749517, 0.0505749365, 0.7090343489, 0.0448161598, 0.0079601425, -0.0008897389, 0.0000000000, 0.0000000000, 0.6816973326, 0.0352141328 ] + - [ 0.6236720419, -0.4206451431, 0.4154736859, -0.4606918227, 0.2069270004, -0.0502480010, 0.0248687602, -0.0510786703, 0.0000000000, 0.0000000000, 0.0176250803, -0.0188078215 ] + - [ 0.0824979081, -0.0203539850, 0.1041129116, -0.0187119636, -0.6323663558, -0.2188784468, -0.0342852463, -0.0169766720, 0.0000000000, 0.0000000000, 0.6933865219, 0.2270388466 ] + - [ 0.0789902782, 0.0346864799, -0.0425223960, 0.0372996011, 0.0315515969, 0.0207541867, -0.9286616796, -0.3537502343, 0.0000000000, 0.0000000000, -0.0192622085, -0.0029923215 ] + - [ -0.5482883322, -0.3188107313, 0.7337893478, 0.2241207446, 0.0241248357, 0.0107205038, -0.0557501788, -0.0677115006, 0.0000000000, 0.0000000000, -0.0248639615, -0.0073908138 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.12749487386990, 0.03021128513245 ] + - [ 0.62367204194906, -0.42064514308775 ] + - # atom 2 + - [ 0.08249790805378, -0.02035398498335 ] + - [ 0.07899027824930, 0.03468647991784 ] + - [ -0.54828833218171, -0.31881073128704 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.09757495171126, 0.05057493652181 ] + - [ 0.41547368586182, -0.46069182274810 ] + - # atom 2 + - [ 0.10411291162139, -0.01871196356689 ] + - [ -0.04252239595978, 0.03729960107230 ] + - [ 0.73378934778254, 0.22412074455424 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70903434887940, 0.04481615983323 ] + - [ 0.20692700040595, -0.05024800102384 ] + - # atom 2 + - [ -0.63236635576668, -0.21887844683150 ] + - [ 0.03155159687118, 0.02075418666710 ] + - [ 0.02412483573391, 0.01072050379176 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00796014249995, -0.00088973890038 ] + - [ 0.02486876017387, -0.05107867027672 ] + - # atom 2 + - [ -0.03428524627817, -0.01697667201275 ] + - [ -0.92866167963153, -0.35375023426591 ] + - [ -0.05575017878043, -0.06771150055915 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.68169733258476, 0.03521413284125 ] + - [ 0.01762508029570, -0.01880782145981 ] + - # atom 2 + - [ 0.69338652189598, 0.22703884661056 ] + - [ -0.01926220854529, -0.00299232151986 ] + - [ -0.02486396145121, -0.00739081383529 ] + +- q-position: [ 0.6666667, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.4045156031, 0.0351114730, 0.0000000000, 0.0000000000, -0.5695775859, 0.1035165925, -0.1938283723, -0.0097339482, -0.6799358564, 0.0048003639, 0.0000000000, 0.0000000000 ] + - [ 0.5781045331, -0.0304870487, -0.0000000000, 0.0000000000, 0.3855454885, -0.1273591966, -0.6799281359, 0.0057915754, 0.1936532297, -0.0127520306, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, 0.0000000000, 0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, 0.1830127019 ] + - [ -0.3998195861, 0.0707812636, -0.0000000000, 0.0000000000, 0.5233776347, -0.2474068770, -0.1897431619, 0.0407642023, -0.6555251783, 0.1806171445, 0.0000000000, -0.0000000000 ] + - [ -0.5505154700, 0.1790726909, -0.0000000000, 0.0000000000, -0.3394453589, 0.2228060524, -0.6552611765, 0.1815725831, 0.1837541875, -0.0624386597, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.40451560309124, 0.03511147295882 ] + - [ 0.57810453309528, -0.03048704867776 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.39981958606604, 0.07078126359138 ] + - [ -0.55051546998465, 0.17907269091063 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.56957758594404, 0.10351659245042 ] + - [ 0.38554548850876, -0.12735919663750 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.52337763472832, -0.24740687700341 ] + - [ -0.33944535890099, 0.22280605242719 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: 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0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.1004607650, 0.0000000000, -0.6353677711, 0.0000000000, -0.2936246415, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.5021927758, -0.0000000000, 0.1411968482, 0.0000000000, -0.4773529784, -0.0000000000, -0.0060393611, 0.0000000000, -0.7070809898, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.4875551770, -0.0000000000, -0.2763534792, -0.0000000000, 0.4311829124, 0.0000000000, -0.7070809898, -0.0000000000, 0.0060393611, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1004607650, 0.0000000000, 0.6353677711, -0.0000000000, 0.2936246415, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, -0.0000000000 ] + - [ 0.5021927758, -0.0000000000, -0.1411968482, -0.0000000000, 0.4773529784, -0.0000000000, -0.0060393611, 0.0000000000, -0.7070809898, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.4875551770, -0.0000000000, 0.2763534792, 0.0000000000, -0.4311829124, -0.0000000000, -0.7070809898, 0.0000000000, 0.0060393611, 0.0000000000, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.10046076497105, 0.00000000000000 ] + - [ -0.50219277579762, -0.00000000000019 ] + - [ -0.48755517701908, -0.00000000000054 ] + - # atom 2 + - [ -0.10046076497105, 0.00000000000016 ] + - [ 0.50219277579762, -0.00000000000060 ] + - [ 0.48755517701909, -0.00000000000023 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.63536777114046, 0.00000000000000 ] + - [ 0.14119684820379, 0.00000000000030 ] + - [ -0.27635347917716, -0.00000000000055 ] + - # atom 2 + - [ 0.63536777114046, -0.00000000000100 ] + - [ -0.14119684820379, -0.00000000000007 ] + - [ 0.27635347917716, 0.00000000000012 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.29362464150244, 0.00000000000000 ] + - [ -0.47735297840696, -0.00000000000070 ] + - [ 0.43118291235689, 0.00000000000101 ] + - # atom 2 + - [ 0.29362464150244, -0.00000000000046 ] + - [ 0.47735297840696, -0.00000000000005 ] + - [ -0.43118291235689, -0.00000000000034 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000001 ] + - [ -0.70708098978671, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000002 ] + - [ -0.70708098978671, 0.00000000000109 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70708098978671, -0.00000000000043 ] + - [ 0.00603936107912, 0.00000000000001 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.70708098978671, 0.00000000000068 ] + - [ 0.00603936107912, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0079408955, 0.0000000000, 0.2293803513, 0.0000000000, -0.6688210498, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.1668412374, 0.1197063436, 0.6404663978, -0.0154826638, 0.2176748751, -0.0038886983, -0.2049316127, -0.0096095348, -0.6765977714, 0.0112315043, 0.0000000000, 0.0000000000 ] + - [ 0.6179082587, -0.2756097219, 0.1888836305, 0.0356470054, 0.0721163583, 0.0089532688, -0.6765243807, 0.0150151002, 0.2044048077, -0.0175494618, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0079408955, 0.0000000000, -0.2293803513, -0.0000000000, 0.6688210498, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.1197063436, 0.1668412374, -0.0154826638, -0.6404663978, -0.0038886983, -0.2176748751, 0.0096095348, -0.2049316127, -0.0112315043, -0.6765977714, 0.0000000000, -0.0000000000 ] + - [ -0.2756097219, -0.6179082587, 0.0356470054, -0.1888836305, 0.0089532688, -0.0721163583, -0.0150151002, -0.6765243807, 0.0175494618, 0.2044048077, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.00794089553789, 0.00000000000000 ] + - [ -0.16684123737984, 0.11970634363579 ] + - [ 0.61790825870587, -0.27560972189684 ] + - # atom 2 + - [ 0.00000000000000, -0.00794089553789 ] + - [ 0.11970634363579, 0.16684123737984 ] + - [ -0.27560972189684, -0.61790825870587 ] + - # 2 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ 0.22938035129723, 0.00000000000000 ] + - [ 0.64046639778641, -0.01548266384872 ] + - [ 0.18888363050216, 0.03564700539641 ] + - # atom 2 + - [ 0.00000000000000, -0.22938035129723 ] + - [ -0.01548266384872, -0.64046639778641 ] + - [ 0.03564700539641, -0.18888363050216 ] + - # 3 + frequency: 789.2747223274 + eigenvector: + - # atom 1 + - [ -0.66882104977103, 0.00000000000000 ] + - [ 0.21767487511153, -0.00388869833492 ] + - [ 0.07211635828414, 0.00895326875816 ] + - # atom 2 + - [ -0.00000000000000, 0.66882104977103 ] + - [ -0.00388869833492, -0.21767487511153 ] + - [ 0.00895326875816, -0.07211635828414 ] + - # 4 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.20493161266378, -0.00960953477308 ] + - [ -0.67652438074127, 0.01501510023630 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00960953477308, -0.20493161266378 ] + - [ -0.01501510023630, -0.67652438074127 ] + - # 5 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.67659777141415, 0.01123150434599 ] + - [ 0.20440480771630, -0.01754946181495 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01123150434599, -0.67659777141415 ] + - [ 0.01754946181495, 0.20440480771630 ] + - # 6 + frequency: 1018.9492850532 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0997085590, -0.0596273507, 0.0000000000, 0.0000000000, 0.6884681226, 0.1118678973, 0.2116615539, -0.0174987927, 0.0000000000, 0.0000000000, 0.6708472930, 0.0696928139 ] + - [ 0.6961880012, 0.0427205963, -0.0000000000, 0.0000000000, -0.0841033910, -0.0801488448, 0.6743729511, 0.0106911976, 0.0000000000, 0.0000000000, -0.2080715253, -0.0425800601 ] + - [ -0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, -0.0000000000 ] + - [ 0.0283416942, -0.1126675023, 0.0000000000, -0.0000000000, 0.5659230269, -0.4077179294, -0.1372938051, 0.1620408351, -0.0000000000, 0.0000000000, -0.5236409313, 0.4250804087 ] + - [ 0.5224872799, -0.4620712333, 0.0000000000, -0.0000000000, -0.1161438697, 0.0027962864, -0.4844135051, 0.4692938684, -0.0000000000, 0.0000000000, 0.1772374357, -0.1170201373 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.09970855903006, -0.05962735071329 ] + - [ 0.69618800115671, 0.04272059630301 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.02834169419877, -0.11266750226609 ] + - [ 0.52248727994009, -0.46207123325725 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.49999999999921, 0.50000000000079 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.68846812262175, 0.11186789725721 ] + - [ -0.08410339098270, -0.08014884479609 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.56592302688362, -0.40771792938985 ] + - [ -0.11614386974423, 0.00279628642525 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21166155390896, -0.01749879268221 ] + - [ 0.67437295107799, 0.01069119758849 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.13729380511708, 0.16204083505389 ] + - [ -0.48441350506912, 0.46929386844296 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.49999999999921, -0.50000000000079 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67084729301319, 0.06969281389347 ] + - [ -0.20807152527846, -0.04258006008431 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.52364093133364, 0.42508040872704 ] + - [ 0.17723743572499, -0.11702013726756 ] + +- q-position: [ 0.6666667, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0789137670, 0.0000000000, 0.0302717755, 0.0000000000, 0.7020372048, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5696423867, 0.0000000000, 0.4108827893, 0.0000000000, -0.0817489127, -0.0000000000, -0.2864572034, -0.0000000000, 0.0000000000, -0.0000000000, 0.6464845479, 0.0000000000 ] + - [ 0.4114367128, -0.0000000000, -0.5746816102, 0.0000000000, -0.0214680762, -0.0000000000, -0.6464845479, 0.0000000000, -0.0000000000, 0.0000000000, -0.2864572034, 0.0000000000 ] + - [ 0.0789137670, -0.0000000000, 0.0302717755, -0.0000000000, 0.7020372048, -0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.5696423867, -0.0000000000, 0.4108827893, -0.0000000000, -0.0817489127, 0.0000000000, 0.2864572034, -0.0000000000, 0.0000000000, -0.0000000000, -0.6464845479, 0.0000000000 ] + - [ 0.4114367128, -0.0000000000, -0.5746816102, 0.0000000000, -0.0214680762, 0.0000000000, 0.6464845479, -0.0000000000, 0.0000000000, -0.0000000000, 0.2864572034, -0.0000000000 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.07891376704126, 0.00000000000000 ] + - [ 0.56964238672061, 0.00000000000196 ] + - [ 0.41143671277927, -0.00000000000047 ] + - # atom 2 + - [ 0.07891376704126, -0.00000000000037 ] + - [ 0.56964238672060, -0.00000000000072 ] + - [ 0.41143671277927, -0.00000000000241 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.03027177550980, 0.00000000000000 ] + - [ 0.41088278927936, 0.00000000000032 ] + - [ -0.57468161018210, 0.00000000000217 ] + - # atom 2 + - [ 0.03027177550980, -0.00000000000014 ] + - [ 0.41088278927936, -0.00000000000161 ] + - [ -0.57468161018210, 0.00000000000488 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.70203720483949, 0.00000000000000 ] + - [ -0.08174891268551, -0.00000000000023 ] + - [ -0.02146807620386, -0.00000000000004 ] + - # atom 2 + - [ 0.70203720483949, -0.00000000000331 ] + - [ -0.08174891268551, 0.00000000000015 ] + - [ -0.02146807620386, 0.00000000000006 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.28645720335067, -0.00000000000085 ] + - [ -0.64648454788070, 0.00000000000011 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.28645720335067, -0.00000000000050 ] + - [ 0.64648454788070, -0.00000000000315 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.70710678118655, 0.00000000000333 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.64648454788070, 0.00000000000166 ] + - [ -0.28645720335067, 0.00000000000016 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64648454788070, 0.00000000000139 ] + - [ 0.28645720335067, -0.00000000000151 ] + +- q-position: [ 0.6666667, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33728674873505, 0.46234845062128 ] + - [ -0.30442834815155, -0.28247998190591 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08843197747049, -0.56542747194032 ] + - [ 0.01551983860826, 0.41500686011850 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41160267550626, -0.05527021668068 ] + - [ -0.57130389576802, 0.03376831864996 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25196509799244, 0.33012898801756 ] + - [ 0.42785066592251, 0.38009505170921 ] + +- q-position: [ 0.6666667, 0.3333333, 0.6666667 ] + dynamical_matrix: + - [ -0.0210323013, 0.0000000000, 0.1188675348, 0.0000000000, 0.6967267409, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.2542056849, 0.1139157897, 0.6393434032, -0.0000000000, -0.1167512312, 0.0034388105, -0.0526141210, 0.0389385855, 0.7037618905, -0.0208504744, 0.0000000000, -0.0000000000 ] + - [ 0.5942816980, -0.2622776551, 0.2776878138, 0.0000000000, -0.0294361518, -0.0079174551, 0.7014369167, -0.0608423590, 0.0567718950, 0.0325793049, -0.0000000000, 0.0000000000 ] + - [ 0.0000000000, -0.0210323013, -0.0000000000, 0.1188675348, -0.0000000000, 0.6967267409, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812 ] + - [ -0.1139157897, -0.2542056849, -0.0000000000, 0.6393434032, -0.0034388105, -0.1167512312, 0.0389385855, 0.0526141210, -0.0208504744, -0.7037618905, -0.0000000000, 0.0000000000 ] + - [ 0.2622776551, 0.5942816980, -0.0000000000, 0.2776878138, 0.0079174551, -0.0294361518, -0.0608423590, -0.7014369167, 0.0325793049, -0.0567718950, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.02103230134352, 0.00000000000000 ] + - [ -0.25420568485316, 0.11391578966562 ] + - [ 0.59428169801007, -0.26227765509791 ] + - # atom 2 + - [ 0.00000000000010, -0.02103230134352 ] + - [ -0.11391578966442, -0.25420568485370 ] + - [ 0.26227765509511, 0.59428169801130 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.11886753479366, 0.00000000000000 ] + - [ 0.63934340322980, -0.00000000000197 ] + - [ 0.27768781377406, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000056, 0.11886753479366 ] + - [ -0.00000000000104, 0.63934340322980 ] + - [ -0.00000000000131, 0.27768781377406 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ 0.69672674089077, -0.00000000000000 ] + - [ -0.11675123118080, 0.00343881047712 ] + - [ -0.02943615180301, -0.00791745508524 ] + - # atom 2 + - [ -0.00000000000328, 0.69672674089077 ] + - [ -0.00343881047657, -0.11675123118082 ] + - [ 0.00791745508538, -0.02943615180297 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05261412101831, 0.03893858551677 ] + - [ 0.70143691674833, -0.06084235901100 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03893858551652, 0.05261412101850 ] + - [ -0.06084235900769, -0.70143691674861 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70376189051763, -0.02085047439461 ] + - [ 0.05677189504591, 0.03257930486479 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02085047439129, -0.70376189051772 ] + - [ 0.03257930486505, -0.05677189504576 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000333, -0.70710678118655 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0189989425, -0.0121296976, 0.3700560822, -0.6021215880, 0.0000000000, 0.0000000000, 0.0262887772, 0.2005354499, 0.0000000000, 0.0000000000, -0.5528939517, -0.3916665823 ] + - [ 0.7060228070, 0.0319954152, 0.0006345957, -0.0225319033, -0.0000000000, 0.0000000000, 0.6696640007, -0.1031724754, 0.0000000000, 0.0000000000, 0.1131663103, -0.1676274223 ] + - [ 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, 0.0000000000, -0.5000000000, 0.5000000000, -0.0000000000, -0.0000000000 ] + - [ 0.0220112725, -0.0048572897, 0.1640950928, 0.6874334231, -0.0000000000, 0.0000000000, 0.1603889491, 0.1232110039, 0.0000000000, -0.0000000000, -0.6679051588, 0.1140049662 ] + - [ -0.5218576896, 0.4766093395, 0.0154837347, 0.0163811886, -0.0000000000, 0.0000000000, 0.4005699991, -0.5464779130, 0.0000000000, -0.0000000000, -0.0385098216, -0.1985511524 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01899894250263, -0.01212969759642 ] + - [ 0.70602280701623, 0.03199541518601 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.02201127250316, -0.00485728965477 ] + - [ -0.52185768955919, 0.47660933946781 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.37005608215787, -0.60212158795211 ] + - [ 0.00063459572053, -0.02253190334326 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16409509282552, 0.68743342305316 ] + - [ 0.01548373470974, 0.01638118858438 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.02628877717279, 0.20053544994316 ] + - [ 0.66966400070368, -0.10317247536235 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16038894913089, 0.12321100391538 ] + - [ 0.40056999905443, -0.54647791297397 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.55289395168179, -0.39166658231786 ] + - [ 0.11316631032089, -0.16762742227184 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.66790515883251, 0.11400496618905 ] + - [ -0.03850982157117, -0.19855115243107 ] + +- q-position: [ 0.6666667, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.3214982340, 0.0272475557, 0.0000000000, 0.0000000000, -0.6277536515, -0.0426826580, 0.4171735805, -0.0322462705, 0.0000000000, 0.0000000000, 0.5698322240, -0.0147518902 ] + - [ -0.6287641197, -0.0234976168, -0.0000000000, 0.0000000000, 0.3168571463, 0.0608694713, -0.5695962604, 0.0220563348, 0.0000000000, 0.0000000000, 0.4183850029, 0.0052542927 ] + - [ 0.0000000000, -0.0000000000, 0.6830127019, 0.1830127019, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000 ] + - [ 0.3175956336, 0.0568907482, -0.0000000000, -0.0000000000, 0.5953163797, 0.2037028823, 0.4113046844, 0.0768249623, 0.0000000000, 0.0000000000, 0.5542337319, 0.1332342004 ] + - [ 0.6012578711, 0.1854330840, -0.0000000000, -0.0000000000, -0.2903063225, -0.1408040584, -0.5558963380, -0.1261175768, 0.0000000000, 0.0000000000, 0.4027689686, 0.1133612639 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.32149823396361, 0.02724755569754 ] + - [ -0.62876411973804, -0.02349761683312 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.31759563363876, 0.05689074816527 ] + - [ 0.60125787114785, 0.18543308402100 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, 0.18301270189258 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.62775365150164, -0.04268265799061 ] + - [ 0.31685714634887, 0.06086947133715 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.59531637974903, 0.20370288232938 ] + - [ -0.29030632245518, -0.14080405844919 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.41717358054013, -0.03224627046083 ] + - [ -0.56959626037750, 0.02205633479666 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.41130468441795, 0.07682496231800 ] + - [ -0.55589633796676, -0.12611757679179 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, -0.18301270189258 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.56983222397181, -0.01475189018527 ] + - [ 0.41838500291917, 0.00525429268601 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.55423373191724, 0.13323420036079 ] + - [ 0.40276896863592, 0.11336126394526 ] + +- q-position: [ 0.6666667, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 1.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0933927923, 0.0706939572, -0.0354294020, 0.0237746932, 0.0000000000, 0.0000000000, -0.0838674892, 0.0849501172, -0.1494245624, 0.3154591410, 0.8123739274, 0.4340689192 ] + - [ 0.4547394263, 0.1095678793, 0.8089895538, -0.2875979421, 0.0000000000, 0.0000000000, -0.0335581011, 0.0286327289, -0.1734341748, 0.0774069832, -0.0608489030, -0.0480670074 ] + - [ -0.0474096022, 0.0000381099, 0.0276846726, -0.0282831489, 0.0000000000, 0.0000000000, -0.9537315767, -0.1607091672, 0.2410574645, 0.0304928714, -0.0234160807, -0.0341725687 ] + - [ -0.0851064756, -0.0450974066, -0.1815237759, -0.0278477634, 0.0000000000, 0.0000000000, -0.2099757455, 0.0118946654, -0.8813453706, 0.0565906294, -0.0057131761, -0.3643633266 ] + - [ -0.8691784399, 0.0221667370, 0.3961412222, -0.2622636503, 0.0000000000, 0.0000000000, 0.0566844671, 0.0304624377, 0.0002508611, 0.0554602155, 0.1053796151, -0.0023525551 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09339279228358, 0.07069395723538 ] + - [ 0.45473942632527, 0.10956787932376 ] + - # atom 2 + - [ -0.04740960219771, 0.00003810990457 ] + - [ -0.08510647563348, -0.04509740662385 ] + - [ -0.86917843989811, 0.02216673702103 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03542940202317, 0.02377469323707 ] + - [ 0.80898955380757, -0.28759794205332 ] + - # atom 2 + - [ 0.02768467257676, -0.02828314890045 ] + - [ -0.18152377591097, -0.02784776336511 ] + - [ 0.39614122224101, -0.26226365032017 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 1.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08386748917013, 0.08495011723320 ] + - [ -0.03355810111323, 0.02863272894515 ] + - # atom 2 + - [ -0.95373157672233, -0.16070916718239 ] + - [ -0.20997574546782, 0.01189466542273 ] + - [ 0.05668446711357, 0.03046243767709 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14942456240693, 0.31545914095283 ] + - [ -0.17343417475315, 0.07740698316826 ] + - # atom 2 + - [ 0.24105746454538, 0.03049287143962 ] + - [ -0.88134537063160, 0.05659062939462 ] + - [ 0.00025086107285, 0.05546021548177 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.81237392741784, 0.43406891921275 ] + - [ -0.06084890297273, -0.04806700736582 ] + - # atom 2 + - [ -0.02341608070357, -0.03417256865908 ] + - [ -0.00571317613861, -0.36436332660508 ] + - [ 0.10537961510201, -0.00235255509420 ] + +- q-position: [ 0.6666667, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1473261288, 0.4496278413, -0.4967938952, -0.1712473116, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3372867487, 0.4623484506, -0.4116026755, -0.0552702167 ] + - [ -0.4151571717, -0.3221402472, -0.4569648838, 0.1226918047, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.3044283482, -0.2824799819, -0.5713038958, 0.0337683186 ] + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.2137595909, 0.4221102003, -0.2301961969, -0.4723764674, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0884319775, -0.5654274719, 0.2519650980, 0.3301289880 ] + - [ -0.0657728981, -0.5213480046, -0.4098791752, -0.2363667610, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.0155198386, 0.4150068601, 0.4278506659, 0.3800950517 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14732612880343, 0.44962784134245 ] + - [ -0.41515717170566, -0.32214024716400 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.21375959090064, 0.42211020034638 ] + - [ -0.06577289810852, -0.52134800463408 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.49679389522899, -0.17124731158395 ] + - [ -0.45696488377956, 0.12269180466031 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23019619688752, -0.47237646744948 ] + - [ -0.40987917515597, -0.23636676101333 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.33728674873505, 0.46234845062128 ] + - [ -0.30442834815155, -0.28247998190591 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08843197747049, -0.56542747194032 ] + - [ 0.01551983860826, 0.41500686011850 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.41160267550626, -0.05527021668068 ] + - [ -0.57130389576802, 0.03376831864996 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.25196509799244, 0.33012898801756 ] + - [ 0.42785066592251, 0.38009505170921 ] + +- q-position: [ 0.6666667, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ 0.2009234630, -0.0508056346, 0.0000000000, 0.0000000000, -0.6450155183, 0.2024932855, 0.2126571720, -0.0422687924, 0.6564081408, -0.1487233308, 0.0000000000, 0.0000000000 ] + - [ -0.6756173089, -0.0242858275, -0.0000000000, 0.0000000000, -0.2072033780, 0.0042673920, -0.6730078601, -0.0071201589, 0.2167894278, -0.0034738499, 0.0000000000, 0.0000000000 ] + - [ 0.0000000000, 0.0000000000, -0.3535533906, -0.6123724357, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.3535533906, 0.6123724357 ] + - [ 0.1444607017, 0.1486020059, 0.0000000000, 0.0000000000, -0.4978720885, -0.4573531819, -0.1429344340, -0.1630321170, -0.4570022530, -0.4941044597, -0.0000000000, -0.0000000000 ] + - [ -0.3167765108, -0.5972446665, 0.0000000000, 0.0000000000, -0.1072973589, -0.1773096931, 0.3303376916, 0.5864019832, -0.1114031562, -0.1860082267, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.20092346302233, -0.05080563462254 ] + - [ -0.67561730889509, -0.02428582753513 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14446070174960, 0.14860200588249 ] + - [ -0.31677651084988, -0.59724466650736 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.35355339059295, -0.61237243569598 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.64501551826813, 0.20249328554549 ] + - [ -0.20720337803120, 0.00426739203103 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.49787208851200, -0.45735318188290 ] + - [ -0.10729735892229, -0.17730969310951 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.21265717200241, -0.04226879244462 ] + - [ -0.67300786007183, -0.00712015889876 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14293443404545, -0.16303211702881 ] + - [ 0.33033769155030, 0.58640198321836 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.65640814075086, -0.14872333084360 ] + - [ 0.21678942775279, -0.00347384994018 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.45700225302117, -0.49410445971959 ] + - [ -0.11140315617343, -0.18600822673577 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.35355339059295, 0.61237243569598 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ 0.2517861403, 0.0000000000, 0.6581203026, 0.0000000000, 0.0590034472, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.2671972181, -0.0059005244, 0.1591472988, 0.0032773231, -0.6349037891, -0.0113756508, 0.0738609528, 0.4013009143, 0.5774312346, 0.0086778520, 0.0000000000, 0.0000000000 ] + - [ -0.6042909030, 0.0026598035, 0.2038098036, -0.0007922229, 0.3054178238, -0.0025138132, -0.1130572536, -0.5663216341, 0.4080414981, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0651670484, 0.2432067356, 0.1703340683, 0.6356953971, 0.0152712159, 0.0569929535, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.1830127019, -0.6830127019 ] + - [ -0.0634562599, -0.2596198618, 0.0380247009, 0.1545727198, -0.1533371575, -0.6162142022, 0.3685102960, -0.1752085213, -0.1410680394, -0.5600017358, 0.0000000000, 0.0000000000 ] + - [ -0.1589711673, -0.5830117820, 0.0535150874, 0.1966601106, 0.0814761066, 0.2943603411, -0.5177633219, 0.2557797457, -0.1056089109, -0.3941378212, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.25178614033169, 0.00000000000000 ] + - [ -0.26719721811264, -0.00590052441996 ] + - [ -0.60429090298204, 0.00265980346307 ] + - # atom 2 + - [ 0.06516704841044, 0.24320673564809 ] + - [ -0.06345625991980, -0.25961986178363 ] + - [ -0.15897116733118, -0.58301178198958 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.65812030264500, 0.00000000000000 ] + - [ 0.15914729881990, 0.00327732312013 ] + - [ 0.20380980364240, -0.00079222294539 ] + - # atom 2 + - [ 0.17033406829250, 0.63569539713016 ] + - [ 0.03802470086822, 0.15457271975477 ] + - [ 0.05351508736418, 0.19666011060292 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.05900344721558, 0.00000000000000 ] + - [ -0.63490378912386, -0.01137565084285 ] + - [ 0.30541782378248, -0.00251381318254 ] + - # atom 2 + - [ 0.01527121586603, 0.05699295350563 ] + - [ -0.15333715749241, -0.61621420221225 ] + - [ 0.08147610658384, 0.29436034107312 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.07386095280479, 0.40130091429210 ] + - [ -0.11305725360105, -0.56632163409787 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.36851029595304, -0.17520852130393 ] + - [ -0.51776332194269, 0.25577974566013 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.57743123462709, 0.00867785204598 ] + - [ 0.40804149808678, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14106803935004, -0.56000173581252 ] + - [ -0.10560891089661, -0.39413782119982 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, -0.68301270189241 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.6666667, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ -0.0148090545, 0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0179605861, -0.1812121500, -0.6688254429, 0.0327572898, -0.1357617519, 0.0027942175, 0.1942578842, 0.0036398862, 0.6798752109, -0.0045081417, 0.0000000000, 0.0000000000 ] + - [ -0.4365381067, 0.5254091238, -0.1506443094, -0.0949769588, -0.0399970945, -0.0081015946, 0.6798704886, -0.0051715050, -0.1941863766, 0.0064051115, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0148090545, -0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812 ] + - [ 0.1812121500, 0.0179605861, -0.0327572898, -0.6688254429, -0.0027942175, -0.1357617519, 0.0036398862, -0.1942578842, -0.0045081417, -0.6798752109, 0.0000000000, 0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ -0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ 0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ -0.6989958318, 0.0000000000, -0.0652761966, 0.0000000000, -0.0845212716, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.0861887812, 0.0000000000, 0.0143712782, 0.0000000000, 0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0630580779, 0.0000000000, -0.7039406825, 0.0000000000, 0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6989958318, 0.0000000000, 0.0652761966, 0.0000000000, 0.0845212716, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0861887812, 0.0000000000, -0.0143712782, 0.0000000000, -0.7016872240, 0.0000000000, 0.1605471726, 0.0000000000, -0.6886396775, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0630580779, 0.0000000000, 0.7039406825, 0.0000000000, -0.0221629035, 0.0000000000, -0.6886396775, 0.0000000000, -0.1605471726, 0.0000000000, -0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.69899583175646, 0.00000000000000 ] + - [ -0.08618878117847, 0.00000000000000 ] + - [ 0.06305807788112, 0.00000000000000 ] + - # atom 2 + - [ 0.69899583175646, 0.00000000000000 ] + - [ 0.08618878117847, 0.00000000000000 ] + - [ -0.06305807788112, 0.00000000000000 ] + - # 2 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.06527619659472, 0.00000000000000 ] + - [ 0.01437127817538, 0.00000000000000 ] + - [ -0.70394068253066, 0.00000000000000 ] + - # atom 2 + - [ 0.06527619659472, 0.00000000000000 ] + - [ -0.01437127817538, 0.00000000000000 ] + - [ 0.70394068253066, 0.00000000000000 ] + - # 3 + frequency: 644.4401121928 + eigenvector: + - # atom 1 + - [ -0.08452127155468, 0.00000000000000 ] + - [ 0.70168722402690, 0.00000000000000 ] + - [ 0.02216290351476, 0.00000000000000 ] + - # atom 2 + - [ 0.08452127155468, 0.00000000000000 ] + - [ -0.70168722402690, 0.00000000000000 ] + - [ -0.02216290351476, 0.00000000000000 ] + - # 4 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16054717256146, 0.00000000000000 ] + - [ -0.68863967746749, 0.00000000000000 ] + - # 5 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68863967746748, 0.00000000000000 ] + - [ -0.16054717256146, 0.00000000000000 ] + - # 6 + frequency: 1116.2030167547 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1524478241, 0.0152277162, 0.0000000000, 0.0000000000, -0.6892404502, -0.0384106684, 0.0350708789, -0.0435523586, 0.0000000000, 0.0000000000, -0.7016628365, -0.0673979920 ] + - [ -0.6900144408, -0.0201952724, -0.0000000000, 0.0000000000, 0.1506065813, 0.0281048056, 0.7038980452, 0.0374268287, 0.0000000000, 0.0000000000, 0.0282226903, 0.0482727070 ] + - [ 0.0000000000, -0.0000000000, 0.6830127019, -0.1830127019, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.6830127019, 0.1830127019, 0.0000000000, -0.0000000000 ] + - [ 0.1433120675, -0.0541652447, -0.0000000000, 0.0000000000, 0.6756965638, -0.1412866985, 0.0226036878, -0.0511453593, 0.0000000000, -0.0000000000, -0.6951981391, 0.1165022442 ] + - [ 0.6717296900, -0.1590817435, -0.0000000000, 0.0000000000, -0.1527488454, 0.0118326939, 0.6896000770, -0.1460306795, 0.0000000000, -0.0000000000, 0.0397549214, 0.0393232846 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15244782413571, 0.01522771623501 ] + - [ -0.69001444082640, -0.02019527235736 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.14331206751919, -0.05416524465763 ] + - [ 0.67172969001366, -0.15908174354307 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.68301270189212, -0.18301270189258 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.68924045015220, -0.03841066842091 ] + - [ 0.15060658128270, 0.02810480563503 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67569656384749, -0.14128669852200 ] + - [ -0.15274884542731, 0.01183269394811 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03507087891930, -0.04355235857797 ] + - [ 0.70389804517975, 0.03742682869613 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.02260368783966, -0.05114535933908 ] + - [ 0.68960007697778, -0.14603067946963 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.68301270189212, 0.18301270189258 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70166283654565, -0.06739799199406 ] + - [ 0.02822269030234, 0.04827270696755 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.69519813909636, 0.11650224423195 ] + - [ 0.03975492137226, 0.03932328461054 ] + +- q-position: [ 0.6666667, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ -0.0048800618, 0.0000000000, -0.1184553919, 0.0000000000, -0.6970971992, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0551379031, -0.2280120785, -0.6566812302, 0.0367777935, 0.1112016462, -0.0046533180, -0.3263107360, -0.0200869071, 0.0000000000, 0.0000000000, 0.6260247287, -0.0347973957 ] + - [ -0.4115240640, 0.5249708882, -0.2149775842, -0.0846765270, 0.0394113143, 0.0107137151, -0.6262050186, 0.0313862148, -0.0000000000, -0.0000000000, -0.3223754062, 0.0543716628 ] + - [ 0.0000000000, -0.0048800618, 0.0000000000, -0.1184553919, 0.0000000000, -0.6970971992, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.2280120785, 0.0551379031, -0.0367777935, -0.6566812302, 0.0046533180, 0.1112016462, -0.0200869071, 0.3263107360, -0.0000000000, 0.0000000000, -0.0347973957, -0.6260247287 ] + - [ -0.5249708882, -0.4115240640, 0.0846765270, -0.2149775842, -0.0107137151, 0.0394113143, 0.0313862148, 0.6262050186, -0.0000000000, 0.0000000000, 0.0543716628, 0.3223754062 ] + band: + - # 1 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.00488006176717, 0.00000000000000 ] + - [ 0.05513790308117, -0.22801207849967 ] + - [ -0.41152406396069, 0.52497088822191 ] + - # atom 2 + - [ 0.00000000000002, -0.00488006176717 ] + - [ 0.22801207849941, 0.05513790308225 ] + - [ -0.52497088821997, -0.41152406396316 ] + - # 2 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.11845539185948, 0.00000000000000 ] + - [ -0.65668123022766, 0.03677779348265 ] + - [ -0.21497758417114, -0.08467652695166 ] + - # atom 2 + - [ 0.00000000000056, -0.11845539185948 ] + - [ -0.03677779347956, -0.65668123022783 ] + - [ 0.08467652695267, -0.21497758417074 ] + - # 3 + frequency: 789.2747223281 + eigenvector: + - # atom 1 + - [ -0.69709719920293, 0.00000000000000 ] + - [ 0.11120164615389, -0.00465331795291 ] + - [ 0.03941131431344, 0.01071371514533 ] + - # atom 2 + - [ 0.00000000000329, -0.69709719920293 ] + - [ 0.00465331795239, 0.11120164615391 ] + - [ -0.01071371514552, 0.03941131431338 ] + - # 4 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.32631073597734, -0.02008690705022 ] + - [ -0.62620501855997, 0.03138621483059 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02008690705176, 0.32631073597724 ] + - [ 0.03138621482764, 0.62620501856012 ] + - # 5 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ 0.00000000000333, -0.70710678118655 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850526 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.62602472874938, -0.03479739566911 ] + - [ -0.32237540622423, 0.05437166275442 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03479739566616, -0.62602472874954 ] + - [ 0.05437166275290, 0.32237540622449 ] + +- q-position: [ 0.6666667, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ -0.2714073423, 0.0000000000, -0.6196259205, 0.0000000000, 0.2059169084, 0.0000000000, 0.5709582231, 0.0000000000, -0.3828957078, 0.0000000000, -0.1655221571, 0.0000000000 ] + - [ 0.1899733244, 0.0021893010, 0.1384107610, 0.0001526129, 0.6668857422, 0.0033448212, 0.3216908597, -0.0069515631, 0.2257767988, -0.0166214988, 0.5873719636, 0.0144708629 ] + - [ -0.6245533256, 0.0132868760, 0.3112174765, -0.0070596669, 0.1132984043, -0.0037306160, -0.2573895040, 0.0649924405, -0.5362496211, 0.1207302106, 0.3526357159, -0.0550929933 ] + - [ -0.0702453892, -0.2621593613, -0.1603709891, -0.5985126793, 0.0532952176, 0.1989004599, -0.1477748621, -0.5515032934, 0.0991007015, 0.3698488529, 0.0428402866, 0.1598821264 ] + - [ 0.0470540120, 0.1840667732, 0.0356759283, 0.1337340278, 0.1693718818, 0.6450278650, -0.0899744154, -0.3089303125, -0.0744904704, -0.2137816805, -0.1380452706, -0.5711030842 ] + - [ -0.1744804320, -0.5998332905, 0.0873681247, 0.2987858218, 0.0329272832, 0.1084723003, 0.1293951824, 0.2317978880, 0.2554080433, 0.4867300805, -0.1444845843, -0.3263608293 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.27140734226342, 0.00000000000000 ] + - [ 0.18997332442505, 0.00218930100508 ] + - [ -0.62455332555397, 0.01328687596784 ] + - # atom 2 + - [ -0.07024538915816, -0.26215936133679 ] + - [ 0.04705401204013, 0.18406677316378 ] + - [ -0.17448043198289, -0.59983329049710 ] + - # 2 + frequency: 644.4401121934 + eigenvector: 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1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.38289570777601, 0.00000000000000 ] + - [ 0.22577679880296, -0.01662149876964 ] + - [ -0.53624962109246, 0.12073021057650 ] + - # atom 2 + - [ 0.09910070146005, 0.36984885291618 ] + - [ -0.07449047040549, -0.21378168050099 ] + - [ 0.25540804327639, 0.48673008053476 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.16552215710424, 0.00000000000000 ] + - [ 0.58737196358262, 0.01447086285996 ] + - [ 0.35263571589333, -0.05509299328541 ] + - # atom 2 + - [ 0.04284028664486, 0.15988212637010 ] + - [ -0.13804527056872, -0.57110308416994 ] + - [ -0.14448458431816, -0.32636082933949 ] + +- q-position: [ 0.6666667, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0178196099, 0.0000000000, 0.6547270305, 0.0000000000, 0.2664863543, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.0635702619, -0.0374120527, 0.2661483156, -0.0145962438, -0.6496456434, 0.0383630282, -0.2233091162, -0.0134299344, 0.6674913514, -0.0663925545, 0.0000000000, 0.0000000000 ] + - [ 0.6752362489, 0.1956978022, 0.0107394490, -0.0130078255, -0.0715378248, 0.0188726979, -0.6700354598, 0.0317042282, -0.2189601789, 0.0458668132, -0.0000000000, -0.0000000000 ] + - [ 0.0033675897, 0.0174985095, 0.1237317785, 0.6429291808, 0.0503611872, 0.2616844050, -0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.1336306210, -0.6943650748 ] + - [ 0.0247242562, -0.0694949714, 0.0646305307, 0.2585940268, -0.1604432324, -0.6306894268, 0.0290135224, 0.2218232180, -0.1913402027, -0.6429164816, 0.0000000000, 0.0000000000 ] + - [ -0.0645637704, 0.7000522417, 0.0148029961, 0.0080876816, -0.0320519995, -0.0666821447, 0.1577577338, 0.6519702239, 0.0864199007, 0.2063466144, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.01781960988771, 0.00000000000000 ] + - [ -0.06357026192922, -0.03741205270847 ] + - [ 0.67523624890053, 0.19569780219660 ] + - # atom 2 + - [ 0.00336758973021, 0.01749850953536 ] + - [ 0.02472425617695, -0.06949497137280 ] + - [ -0.06456377035050, 0.70005224174483 ] + - # 2 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.65472703052263, 0.00000000000000 ] + - [ 0.26614831557278, -0.01459624375607 ] + - [ 0.01073944903424, -0.01300782546958 ] + - # atom 2 + - [ 0.12373177852776, 0.64292918076514 ] + - [ 0.06463053074889, 0.25859402682415 ] + - [ 0.01480299613469, 0.00808768164818 ] + - # 3 + frequency: 530.2940797720 + eigenvector: + - # atom 1 + - [ 0.26648635425941, 0.00000000000000 ] + - [ -0.64964564338257, 0.03836302817069 ] + - [ -0.07153782476428, 0.01887269787680 ] + - # atom 2 + - [ 0.05036118722573, 0.26168440501430 ] + - [ -0.16044323243861, -0.63068942678709 ] + - [ -0.03205199953040, -0.06668214471099 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22330911618880, -0.01342993444275 ] + - [ -0.67003545980854, 0.03170422821951 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.02901352238861, 0.22182321797045 ] + - [ 0.15775773380287, 0.65197022394678 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66749135139985, -0.06639255450906 ] + - [ -0.21896017894355, 0.04586681315692 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.19134020271015, -0.64291648160136 ] + - [ 0.08641990071734, 0.20634661439473 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.13363062095574, -0.69436507482950 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ -0.0462904024, 0.0000000000, -0.5441802237, 0.0000000000, -0.4491381555, 0.0000000000, -0.7008436603, 0.0000000000, 0.0368355505, 0.0000000000, 0.0863788521, 0.0000000000 ] + - [ 0.0229293170, -0.0858054889, -0.4467091506, -0.0251442921, 0.5388740084, 0.0393086111, 0.0095004226, -0.0057237358, -0.6159727543, 0.0352244944, 0.3397591630, -0.0614613125 ] + - [ -0.5742455820, 0.4002635065, -0.0117362092, -0.0595721819, 0.0734043004, 0.0309251046, -0.0929978403, 0.0068224913, -0.3433609031, -0.0091232332, -0.6081240677, 0.0592455092 ] + - [ -0.0033149684, -0.0461715534, -0.0389700703, -0.5427830593, -0.0321638765, -0.4479850084, 0.0501891203, 0.6990442678, -0.0026378834, -0.0367409765, -0.0061857998, -0.0861570773 ] + - [ 0.0872272104, 0.0167257069, -0.0069101946, -0.4473628839, -0.0006176083, 0.5403054529, -0.0063893887, -0.0090661400, 0.0792453648, 0.6118687532, -0.0856344933, -0.3344854486 ] + - [ -0.4403589672, -0.5441073820, 0.0585787738, -0.0159721859, -0.0255890449, 0.0754304593, 0.0134647765, 0.0922704962, 0.0154891004, 0.3431326725, 0.1026426430, 0.6023200146 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.04629040244833, 0.00000000000000 ] + - [ 0.02292931704313, -0.08580548891892 ] + - [ -0.57424558204591, 0.40026350649697 ] + - # atom 2 + - [ -0.00331496838732, -0.04617155340054 ] + - [ 0.08722721042073, 0.01672570688782 ] + - [ -0.44035896724619, -0.54410738195540 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.54418022372873, 0.00000000000000 ] + - [ -0.44670915058748, -0.02514429207601 ] + - [ -0.01173620924378, -0.05957218186820 ] + - # atom 2 + - [ -0.03897007032249, -0.54278305934923 ] + - [ -0.00691019458249, -0.44736288385764 ] + - [ 0.05857877379034, -0.01597218586080 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.44913815551979, 0.00000000000000 ] + - [ 0.53887400840945, 0.03930861113619 ] + - [ 0.07340430035593, 0.03092510463702 ] + - # atom 2 + - [ -0.03216387649149, -0.44798500844644 ] + - [ -0.00061760827376, 0.54030545287712 ] + - [ -0.02558904486333, 0.07543045930217 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.70084366026629, 0.00000000000000 ] + - [ 0.00950042264005, -0.00572373584309 ] + - [ -0.09299784027011, 0.00682249128227 ] + - # atom 2 + - [ 0.05018912032214, 0.69904426779478 ] + - [ -0.00638938873297, -0.00906613997025 ] + - [ 0.01346477645868, 0.09227049624403 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.03683555050542, 0.00000000000000 ] + - [ -0.61597275429500, 0.03522449436411 ] + - [ -0.34336090313067, -0.00912323315937 ] + - # atom 2 + - [ -0.00263788342716, -0.03674097647127 ] + - [ 0.07924536483725, 0.61186875323780 ] + - [ 0.01548910042677, 0.34313267251889 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.08637885206175, 0.00000000000000 ] + - [ 0.33975916300612, -0.06146131249871 ] + - [ -0.60812406774470, 0.05924550924293 ] + - # atom 2 + 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-0.6774752597, -0.0461975518, -0.0732156525, -0.0173250680, 0.6259044612, 0.0423423954, 0.3167578223, 0.0213194562 ] + - [ 0.1087033090, 0.0038582967, -0.6748273976, -0.0250437643, -0.1792285427, -0.0051601274, 0.6925634793, 0.1210956685, 0.0646367956, 0.0001206023, 0.0388903539, 0.0011298899 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.69648233625314, -0.00000000000000 ] + - [ -0.05550591108538, 0.00039150005354 ] + - [ -0.10870051897501, 0.00393611791280 ] + - # atom 2 + - [ -0.69469414133404, -0.04987679529390 ] + - [ 0.05539143780156, 0.00358441850042 ] + - [ 0.10870330904097, 0.00385829667137 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.09038138073589, 0.00000000000000 ] + - [ -0.18923888227864, -0.00080295439415 ] + - [ 0.67488824594626, -0.02334656715709 ] + - # atom 2 + - [ -0.09014932958771, -0.00647243065717 ] + - [ 0.18869551630935, 0.01435274979148 ] + - [ -0.67482739762428, -0.02504376429539 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.08211918961878, 0.00000000000000 ] + - [ 0.67904418390796, -0.00243671115178 ] + - [ 0.17913790875056, -0.00768811318656 ] + - # atom 2 + - [ -0.08190835136777, -0.00588075504162 ] + - [ -0.67747525967353, -0.04619755178303 ] + - [ -0.17922854270647, -0.00516012744106 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00556564541497, 0.00000000000000 ] + - [ -0.07426836411601, -0.01203743537188 ] + - [ 0.69945730150895, 0.07118860300732 ] + - # atom 2 + - [ 0.00555135580799, 0.00039856941460 ] + - [ -0.07321565254947, -0.01732506798129 ] + - [ 0.69256347933685, 0.12109566846569 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.31980118364422, 0.00000000000000 ] + - [ 0.62732971463262, -0.00258885912275 ] + - [ 0.06447947940493, -0.00450850560919 ] + - # atom 2 + - [ 0.31898010488608, 0.02290174113701 ] + - [ 0.62590446124122, 0.04234239543223 ] + - [ 0.06463679557533, 0.00012060228621 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63063160920689, 0.00000000000000 ] + - [ 0.31747129539902, -0.00141907937323 ] + - [ 0.03887141843143, -0.00165804392469 ] + - # atom 2 + - [ -0.62901248380958, -0.04516106445353 ] + - [ 0.31675782227828, 0.02131945623419 ] + - [ 0.03889035393603, 0.00112988993169 ] + +- q-position: [ 0.6666667, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.1004607650, 0.0000000000, -0.6353677711, 0.0000000000, -0.2936246415, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ -0.5021927758, -0.0000000000, 0.1411968482, 0.0000000000, -0.4773529784, -0.0000000000, -0.0060393611, 0.0000000000, -0.7070809898, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.4875551770, -0.0000000000, -0.2763534792, -0.0000000000, 0.4311829124, 0.0000000000, -0.7070809898, -0.0000000000, 0.0060393611, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.1004607650, 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0.14119684820379, 0.00000000000030 ] + - [ -0.27635347917716, -0.00000000000055 ] + - # atom 2 + - [ 0.63536777114046, -0.00000000000100 ] + - [ -0.14119684820379, -0.00000000000007 ] + - [ 0.27635347917716, 0.00000000000012 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.29362464150244, 0.00000000000000 ] + - [ -0.47735297840696, -0.00000000000070 ] + - [ 0.43118291235689, 0.00000000000101 ] + - # atom 2 + - [ 0.29362464150244, -0.00000000000046 ] + - [ 0.47735297840696, -0.00000000000005 ] + - [ -0.43118291235689, -0.00000000000034 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000001 ] + - [ -0.70708098978671, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00603936107912, 0.00000000000002 ] + - [ -0.70708098978671, 0.00000000000109 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70708098978671, -0.00000000000043 ] + - [ 0.00603936107912, 0.00000000000001 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.70708098978671, 0.00000000000068 ] + - [ 0.00603936107912, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0119198905, -0.1620760969, 0.4229859323, -0.5428371359, 0.0000000000, 0.0000000000, 0.1681711664, -0.3654728857, 0.0000000000, 0.0000000000, 0.2737911903, 0.5130169712 ] + - [ 0.6756446241, 0.1307424835, -0.0976122822, -0.1299330110, -0.0000000000, 0.0000000000, 0.4665775314, 0.3470640226, 0.0000000000, 0.0000000000, 0.3864242067, -0.1119299059 ] + - [ -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, -0.0000000000, -0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1230337426, 0.1061764718, 0.0847475988, 0.6829400409, -0.0000000000, 0.0000000000, -0.1395133837, -0.3773433280, 0.0000000000, -0.0000000000, 0.5563573865, 0.1691581719 ] + - [ -0.5702017920, 0.3853039987, 0.1608988198, 0.0228542065, -0.0000000000, 0.0000000000, 0.5753314603, -0.0845088125, 0.0000000000, -0.0000000000, 0.1940967815, -0.3523895725 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01191989045819, -0.16207609692165 ] + - [ 0.67564462406632, 0.13074248348717 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.12303374257537, 0.10617647182775 ] + - [ -0.57020179201308, 0.38530399868568 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.42298593232329, -0.54283713586554 ] + - [ -0.09761228221932, -0.12993301097807 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.08474759875702, 0.68294004094285 ] + - [ 0.16089881984692, 0.02285420647846 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16817116635802, -0.36547288572548 ] + - [ 0.46657753142144, 0.34706402259230 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.13951338370391, -0.37734332796833 ] + - [ 0.57533146029841, -0.08450881253558 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27379119031881, 0.51301697117063 ] + - [ 0.38642420674086, -0.11192990592073 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.55635738648184, 0.16915817187584 ] + - [ 0.19409678150752, -0.35238957249491 ] + +- q-position: [ 0.6666667, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ -0.0148090545, 0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0179605861, -0.1812121500, -0.6688254429, 0.0327572898, -0.1357617519, 0.0027942175, 0.1942578842, 0.0036398862, 0.6798752109, -0.0045081417, 0.0000000000, 0.0000000000 ] + - [ -0.4365381067, 0.5254091238, -0.1506443094, -0.0949769588, -0.0399970945, -0.0081015946, 0.6798704886, -0.0051715050, -0.1941863766, 0.0064051115, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0148090545, -0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812 ] + - [ 0.1812121500, 0.0179605861, -0.0327572898, -0.6688254429, -0.0027942175, -0.1357617519, 0.0036398862, -0.1942578842, -0.0045081417, -0.6798752109, 0.0000000000, 0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ -0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ 0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.6666667, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ 0.6887663062, -0.0000000000, -0.0003972288, 0.0000000000, 0.1600025551, 0.0000000000, 0.0192193026, 0.0000000000, -0.6858404728, 0.0000000000, -0.1710364415, 0.0000000000 ] + - [ 0.1560446944, 0.0133511561, 0.1456707602, 0.0147994983, -0.6713671730, -0.0574362557, -0.2167755326, -0.0676383212, -0.1677470446, -0.0010442973, 0.6482913050, -0.0034129569 ] + - [ 0.0327532436, -0.0000215785, -0.6916985817, -0.0106732737, -0.1427108037, 0.0000663914, 0.6618612706, 0.1000185127, -0.0368301180, 0.0112350686, 0.2220585116, -0.0338125526 ] + - [ 0.0493242316, 0.6869979219, -0.0000284465, -0.0003962090, 0.0114581724, 0.1595917540, -0.0013763410, -0.0191699577, 0.0491147055, 0.6840796005, 0.0122483359, 0.1705973112 ] + - [ -0.0021421371, 0.1566001636, -0.0043296634, 0.1463565836, 0.0092105527, -0.6737566105, -0.0519408386, 0.2210627136, 0.0109711580, 0.1673911444, -0.0498299125, -0.6463824288 ] + - [ 0.0023670626, 0.0326676055, -0.0388883486, -0.6906870080, -0.0102860890, -0.1423396441, 0.0523642220, -0.6673245332, 0.0138437173, 0.0359309873, -0.0496278905, -0.2190669846 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.68876630620405, -0.00000000000000 ] + - [ 0.15604469435811, 0.01335115608500 ] + - [ 0.03275324359934, -0.00002157848038 ] + - # atom 2 + - [ 0.04932423160220, 0.68699792193195 ] + - [ -0.00214213707564, 0.15660016364893 ] + - [ 0.00236706257190, 0.03266760546305 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.00039722883883, 0.00000000000000 ] + - [ 0.14567076023581, 0.01479949833275 ] + - [ -0.69169858168111, -0.01067327367815 ] + - # atom 2 + - [ -0.00002844652398, -0.00039620896717 ] + - [ -0.00432966342551, 0.14635658356631 ] + - [ -0.03888834857831, -0.69068700799676 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.16000255512735, 0.00000000000000 ] + - [ -0.67136717300132, -0.05743625572333 ] + - [ -0.14271080368914, 0.00006639142799 ] + - # atom 2 + - [ 0.01145817240907, 0.15959175396093 ] + - [ 0.00921055274787, -0.67375661048585 ] + - [ -0.01028608897176, -0.14233964405986 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.01921930261524, 0.00000000000000 ] + - [ -0.21677553261870, -0.06763832123551 ] + - [ 0.66186127057062, 0.10001851270615 ] + - # atom 2 + - [ -0.00137634103888, -0.01916995770367 ] + - [ -0.05194083861673, 0.22106271355765 ] + - [ 0.05236422203123, -0.66732453320432 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.68584047277385, 0.00000000000000 ] + - [ -0.16774704464710, -0.00104429730835 ] + - [ -0.03683011804080, 0.01123506856848 ] + - # atom 2 + - [ 0.04911470554897, 0.68407960048045 ] + - [ 0.01097115804298, 0.16739114443691 ] + - [ 0.01384371730383, 0.03593098734866 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.17103644147469, 0.00000000000000 ] + - [ 0.64829130500012, -0.00341295690850 ] + - [ 0.22205851156837, -0.03381255261140 ] + - # atom 2 + - [ 0.01224833586621, 0.17059731117704 ] + - [ -0.04982991250901, -0.64638242877801 ] + - [ -0.04962789051264, -0.21906698463558 ] + +- q-position: [ 0.6666667, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.1146915591, -0.0000000000, 0.0505226271, 0.0000000000, -0.6959118554, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.3334372847, 0.0512517352, -0.6121752757, -0.0390270573, -0.0993964173, 0.0056133430, -0.2288219842, -0.0075134252, 0.0000000000, -0.0000000000, 0.6689121948, -0.0118542634 ] + - [ -0.5276579070, -0.3075968405, 0.2574936016, 0.2342281577, -0.0682682073, -0.0336895243, -0.6689517808, 0.0093575038, -0.0000000000, 0.0000000000, -0.2284687807, 0.0147637477 ] + - [ 0.0000000000, 0.1146915591, 0.0000000000, 0.0505226271, -0.0000000000, -0.6959118554, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000 ] + - [ -0.0512517352, -0.3334372847, 0.0390270573, -0.6121752757, -0.0056133430, -0.0993964173, -0.0075134252, 0.2288219842, 0.0000000000, 0.0000000000, -0.0118542634, -0.6689121948 ] + - [ 0.3075968405, -0.5276579070, -0.2342281577, 0.2574936016, 0.0336895243, -0.0682682073, 0.0093575038, 0.6689517808, 0.0000000000, 0.0000000000, 0.0147637477, 0.2284687807 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.11469155910513, -0.00000000000000 ] + - [ -0.33343728470089, 0.05125173522045 ] + - [ -0.52765790696014, -0.30759684052452 ] + - # atom 2 + - [ 0.00000000000006, 0.11469155910513 ] + - [ -0.05125173522063, -0.33343728470087 ] + - [ 0.30759684052424, -0.52765790696030 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.05052262707216, 0.00000000000000 ] + - [ -0.61217527572349, -0.03902705730432 ] + - [ 0.25749360160137, 0.23422815774180 ] + - # atom 2 + - [ 0.00000000000003, 0.05052262707216 ] + - [ 0.03902705730400, -0.61217527572351 ] + - [ -0.23422815774166, 0.25749360160149 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.69591185535509, 0.00000000000000 ] + - [ -0.09939641733651, 0.00561334302226 ] + - [ -0.06826820731771, -0.03368952428640 ] + - # atom 2 + - [ -0.00000000000036, -0.69591185535509 ] + - [ -0.00561334302231, -0.09939641733651 ] + - [ 0.03368952428637, -0.06826820731773 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22882198422189, -0.00751342524306 ] + - [ -0.66895178084864, 0.00935750379705 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00751342524294, 0.22882198422189 ] + - [ 0.00935750379740, 0.66895178084863 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000037, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.66891219484859, -0.01185426339842 ] + - [ -0.22846878074594, 0.01476374771480 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01185426339877, -0.66891219484858 ] + - [ 0.01476374771492, 0.22846878074594 ] + +- q-position: [ 0.8333333, 0.0000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0590533721, -0.0000000000, 0.6880449318, 0.0000000000, -0.1520094442, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2519600606, 0.0034930350, -0.1218355192, 0.0001415893, -0.6493504611, 0.0019978711, -0.0596337934, -0.0122451943, 0.0000000000, 0.0000000000, -0.7036590634, 0.0340262899 ] + - [ -0.6571744472, -0.0337397659, 0.1082240298, 0.0061495914, 0.2345553478, 0.0147276918, -0.7042883198, 0.0164872230, -0.0000000000, -0.0000000000, 0.0586029485, -0.0164872230 ] + - [ 0.0011358519, -0.0590424474, 0.0132340816, -0.6879176457, -0.0029237994, 0.1519813229, 0.0000000000, -0.0000000000, -0.0136007234, 0.7069759687, 0.0000000000, -0.0000000000 ] + - [ -0.0013538935, 0.2519806350, -0.0022018612, 0.1218157033, -0.0104923180, 0.6492687610, 0.0133899449, -0.0593872332, 0.0000000000, -0.0000000000, -0.0204855862, -0.7041833615 ] + - [ -0.0463738327, 0.6564039103, 0.0082300702, -0.1080857255, 0.0192364816, -0.2342286786, -0.0029376607, -0.7044751493, 0.0000000000, -0.0000000000, 0.0153569846, 0.0589092278 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.05905337210312, -0.00000000000000 ] + - [ -0.25196006064217, 0.00349303499455 ] + - [ -0.65717444715194, -0.03373976587825 ] + - # atom 2 + - [ 0.00113585190018, -0.05904244741887 ] + - [ -0.00135389353400, 0.25198063501900 ] + - [ -0.04637383268400, 0.65640391028175 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.68804493175726, 0.00000000000000 ] + - [ -0.12183551915407, 0.00014158926839 ] + - [ 0.10822402983559, 0.00614959138765 ] + - # atom 2 + - [ 0.01323408156571, -0.68791764565387 ] + - [ -0.00220186120411, 0.12181570334855 ] + - [ 0.00823007016835, -0.10808572548266 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.15200944420135, 0.00000000000000 ] + - [ -0.64935046106380, 0.00199787108891 ] + - [ 0.23455534783202, 0.01472769175185 ] + - # atom 2 + - [ -0.00292379943586, 0.15198132294221 ] + - [ -0.01049231795401, 0.64926876102013 ] + - [ 0.01923648155787, -0.23422867859895 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.05963379338575, -0.01224519434429 ] + - [ -0.70428831978007, 0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.01338994493587, -0.05938723324687 ] + - [ -0.00293766073631, -0.70447514934971 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.01360072342076, 0.70697596870221 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70365906339583, 0.03402628987715 ] + - [ 0.05860294851663, -0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.02048558623518, -0.70418336153199 ] + - [ 0.01535698464189, 0.05890922780696 ] + +- q-position: [ 0.8333333, 0.0000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0072177940, 0.0000000000, -0.0642525057, 0.0000000000, 0.7041445299, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.6085389608, -0.0104564732, 0.3579909374, 0.0266192539, 0.0264285315, 0.0025361646, -0.3609609188, 0.0094752474, 0.0000000000, -0.0000000000, -0.6079602255, 0.0013412498 ] + - [ 0.3543734244, 0.0627564729, -0.5843647234, -0.1597604130, -0.0569551994, -0.0152212645, 0.6078471643, -0.0118008312, -0.0000000000, 0.0000000000, -0.3610813964, -0.0016704432 ] + - [ 0.0000000000, -0.0072177940, 0.0000000000, 0.0642525057, 0.0000000000, -0.7041445299, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ -0.0104564732, -0.6085389608, 0.0266192539, -0.3579909374, 0.0025361646, -0.0264285315, -0.0094752474, -0.3609609188, 0.0000000000, -0.0000000000, -0.0013412498, -0.6079602255 ] + - [ 0.0627564729, -0.3543734244, -0.1597604130, 0.5843647234, -0.0152212645, 0.0569551994, 0.0118008312, 0.6078471643, 0.0000000000, -0.0000000000, 0.0016704432, -0.3610813964 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ 0.00721779403451, 0.00000000000000 ] + - [ 0.60853896078216, -0.01045647323641 ] + - [ 0.35437342442785, 0.06275647286276 ] + - # atom 2 + - [ 0.00000000000000, -0.00721779403451 ] + - [ -0.01045647323641, -0.60853896078216 ] + - [ 0.06275647286276, -0.35437342442785 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.06425250566946, 0.00000000000000 ] + - [ 0.35799093744871, 0.02661925386721 ] + - [ -0.58436472341866, -0.15976041301642 ] + - # atom 2 + - [ 0.00000000000000, 0.06425250566946 ] + - [ 0.02661925386721, -0.35799093744871 ] + - [ -0.15976041301642, 0.58436472341866 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ 0.70414452988323, 0.00000000000000 ] + - [ 0.02642853145536, 0.00253616460028 ] + - [ -0.05695519938210, -0.01522126450422 ] + - # atom 2 + - [ 0.00000000000000, -0.70414452988323 ] + - [ 0.00253616460028, -0.02642853145536 ] + - [ -0.01522126450422, 0.05695519938210 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.36096091879012, 0.00947524738675 ] + - [ 0.60784716432255, -0.01180083124959 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00947524738675, -0.36096091879012 ] + - [ 0.01180083124960, 0.60784716432255 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.60796022554288, 0.00134124979141 ] + - [ -0.36108139640032, -0.00167044318802 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00134124979141, -0.60796022554288 ] + - [ 0.00167044318802, -0.36108139640032 ] + +- q-position: [ 0.8333333, 0.0000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0279680385, 0.0000000000, 0.1701728400, 0.0000000000, -0.6857543243, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2372580850, -0.1486079364, 0.6209215429, 0.0946541658, 0.1637607255, 0.0174279553, -0.2293392338, 0.0231337804, -0.6684782075, -0.0022869560, 0.0000000000, 0.0000000000 ] + - [ 0.3990405689, 0.5114769746, 0.0085784445, -0.2765224065, 0.0184033841, -0.0477599548, 0.6674230157, -0.0376146530, -0.2302413738, -0.0109802438, -0.0000000000, 0.0000000000 ] + - [ -0.0072386610, -0.0270150507, -0.0440439720, -0.1643743411, 0.1774862794, 0.6623878124, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.1830127019, 0.6830127019 ] + - [ -0.2049511547, -0.1907111477, -0.0692774175, -0.6242624552, -0.0255502824, -0.1626914008, -0.0817028775, -0.2155372259, -0.1708058615, -0.6462922727, -0.0000000000, -0.0000000000 ] + - [ 0.3907695203, -0.5178235734, -0.2693203988, 0.0632831241, -0.0508957201, -0.0054151181, 0.2090747524, 0.6349457394, -0.0489847514, -0.2252379854, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.02796803850131, 0.00000000000000 ] + - [ 0.23725808504831, -0.14860793635218 ] + - [ 0.39904056890652, 0.51147697457608 ] + - # atom 2 + - [ -0.00723866101827, -0.02701505069907 ] + - [ -0.20495115472895, -0.19071114766294 ] + - [ 0.39076952029423, -0.51782357339519 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.17017284003635, 0.00000000000000 ] + - [ 0.62092154286153, 0.09465416583231 ] + - [ 0.00857844449562, -0.27652240651536 ] + - # atom 2 + - [ -0.04404397196042, -0.16437434112411 ] + - [ -0.06927741746308, -0.62426245516497 ] + - [ -0.26932039881368, 0.06328312411576 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.68575432432931, 0.00000000000000 ] + - [ 0.16376072546930, 0.01742795533538 ] + - [ 0.01840338414201, -0.04775995479862 ] + - # atom 2 + - [ 0.17748627939714, 0.66238781235928 ] + - [ -0.02555028243323, -0.16269140082065 ] + - [ -0.05089572011267, -0.00541511813882 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22933923379034, 0.02313378044994 ] + - [ 0.66742301573204, -0.03761465296529 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08170287749023, -0.21553722593386 ] + - [ 0.20907475235662, 0.63494573939319 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66847820748229, -0.00228695601617 ] + - [ -0.23024137377703, -0.01098024383683 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.17080586145213, -0.64629227269104 ] + - [ -0.04898475140288, -0.22523798543640 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.8333333, 0.0000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2253290056, 0.0943313295, 0.0000000000, 0.0000000000, -0.5847239474, -0.3137297322, 0.0575181214, -0.0248448586, 0.0000000000, 0.0000000000, 0.6924309921, 0.1288942195 ] + - [ -0.5865546148, -0.3102936083, -0.0000000000, 0.0000000000, 0.0474017352, 0.2396343798, -0.7032613053, 0.0387031676, 0.0000000000, 0.0000000000, 0.0538420951, 0.0320410688 ] + - [ 0.0000000000, -0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + 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- [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58472394739072, -0.31372973217194 ] + - [ 0.04740173519804, 0.23963437983594 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.34952092655580, 0.56405989167856 ] + - [ 0.07876608305288, -0.23123032815711 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.05751812143813, -0.02484485861575 ] + - [ -0.70326130529282, 0.03870316762788 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.06223458365126, 0.00724278200436 ] + - [ -0.62839373969629, -0.31811272627341 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, -0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69243099214329, 0.12889421952146 ] + - [ 0.05384209511239, 0.03204106876052 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.53521571980327, 0.45784116457792 ] + - [ 0.03060808778008, 0.05466942706720 ] + +- q-position: [ 0.8333333, 0.0000000, 0.6666667 ] + dynamical_matrix: + - [ 0.5066672373, 0.0000000000, -0.1432273701, 0.0000000000, 0.4719896514, 0.0000000000, -0.0000000000, 0.0000000000, -0.5822763503, 0.0000000000, 0.4011910416, 0.0000000000 ] + - [ -0.4644371904, 0.0004782217, 0.0892625229, -0.0046475596, 0.5256470005, -0.0019236799, 0.1207469362, 0.0151353803, -0.3951994631, 0.0021271146, -0.5735803574, 0.0030872288 ] + - [ 0.1653956813, -0.0151804729, 0.6824999706, -0.0754341614, 0.0295601884, -0.0065950351, -0.6906717647, -0.0903527042, -0.0690442727, 0.0000000000, -0.1002087359, 0.0000000000 ] + - [ -0.5053663863, -0.0362836741, 0.1428596387, 0.0102568606, -0.4707778339, -0.0338003277, -0.0000000000, -0.0000000000, -0.5807813754, -0.0416982267, 0.4001609971, 0.0287302670 ] + - [ 0.4632790102, 0.0327824837, -0.0893661674, -0.0017566794, -0.5244351790, -0.0357241202, 0.1193530411, 0.0237435027, -0.3943371296, -0.0261795421, -0.5723287932, -0.0379961830 ] + - [ -0.1660581440, 0.0032971102, -0.6861496989, 0.0263650027, -0.0299565802, 0.0044612255, -0.6824281111, -0.1395814128, -0.0688670039, -0.0049444284, -0.0999514534, -0.0071761915 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.50666723732324, 0.00000000000000 ] + - [ -0.46443719036481, 0.00047822171557 ] + - [ 0.16539568125320, -0.01518047285370 ] + - # atom 2 + - [ -0.50536638627175, -0.03628367406135 ] + - [ 0.46327901015628, 0.03278248371590 ] + - [ -0.16605814402665, 0.00329711020403 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ -0.14322737014151, 0.00000000000000 ] + - [ 0.08926252289246, -0.00464755959883 ] + - [ 0.68249997064161, -0.07543416144690 ] + - # atom 2 + - [ 0.14285963869703, 0.01025686058237 ] + - [ -0.08936616742883, -0.00175667937754 ] + - [ -0.68614969887814, 0.02636500272012 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.47198965143908, 0.00000000000000 ] + - [ 0.52564700052626, -0.00192367991884 ] + - [ 0.02956018842439, -0.00659503510582 ] + - # atom 2 + - [ -0.47077783392033, -0.03380032773309 ] + - [ -0.52443517897369, -0.03572412016439 ] + - [ -0.02995658015295, 0.00446122553478 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.12074693624671, 0.01513538031815 ] + - [ -0.69067176465293, -0.09035270422555 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.11935304113526, 0.02374350273459 ] + - [ -0.68242811111806, -0.13958141282238 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.58227635034722, 0.00000000000000 ] + - [ -0.39519946307308, 0.00212711464965 ] + - [ -0.06904427272654, 0.00000000000000 ] + - # atom 2 + - [ -0.58078137544692, -0.04169822667289 ] + - [ -0.39433712963161, -0.02617954208715 ] + - [ -0.06886700388388, -0.00494442841942 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.40119104155791, 0.00000000000000 ] + - [ -0.57358035743716, 0.00308722884279 ] + - [ -0.10020873591661, 0.00000000000000 ] + - # atom 2 + - [ 0.40016099708333, 0.02873026696007 ] + - [ -0.57232879317706, -0.03799618296828 ] + - [ -0.09995145336530, -0.00717619148084 ] + +- q-position: [ 0.8333333, 0.0000000, 0.8333333 ] + dynamical_matrix: + - [ 0.5634589196, -0.0000000000, 0.0322464827, 0.0000000000, 0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ -0.4230515917, 0.0000000000, -0.0561008037, 0.0000000000, 0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ 0.0595096348, 0.0000000000, -0.7041398044, 0.0000000000, -0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + - [ -0.5634589196, 0.0000000000, -0.0322464827, 0.0000000000, -0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ 0.4230515917, 0.0000000000, 0.0561008037, 0.0000000000, -0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ -0.0595096348, 0.0000000000, 0.7041398044, 0.0000000000, 0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.56345891962305, -0.00000000000000 ] + - [ -0.42305159172662, 0.00000000000000 ] + - [ 0.05950963480646, 0.00000000000000 ] + - # atom 2 + - [ -0.56345891962305, 0.00000000000000 ] + - [ 0.42305159172662, 0.00000000000000 ] + - [ -0.05950963480646, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.03224648272699, 0.00000000000000 ] + - [ -0.05610080368274, 0.00000000000000 ] + - [ -0.70413980442657, 0.00000000000000 ] + - # atom 2 + - [ -0.03224648272699, 0.00000000000000 ] + - [ 0.05610080368274, 0.00000000000000 ] + - [ 0.70413980442657, 0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.42599789934806, 0.00000000000000 ] + - [ 0.56380852296123, 0.00000000000000 ] + - [ -0.02541139876734, 0.00000000000000 ] + - # atom 2 + - [ -0.42599789934806, 0.00000000000000 ] + - [ -0.56380852296123, 0.00000000000000 ] + - [ 0.02541139876734, 0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # atom 2 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # atom 2 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + - # atom 2 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.0000000 ] + dynamical_matrix: + - [ -0.0134962677, 0.0000000000, -0.6586215158, 0.0000000000, -0.2569738306, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0473978444, 0.0297354350, 0.2553695234, 0.0004739779, -0.6569990267, -0.0027765063, 0.2619380606, -0.0091353571, -0.6567322029, 0.0027948616, 0.0000000000, 0.0000000000 ] + - [ -0.6817903960, -0.1784627549, 0.0315561181, -0.0028446669, -0.0450703973, 0.0166637199, -0.6566395889, 0.0113775190, -0.2620741998, -0.0034808263, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, 0.0134962677, -0.0000000000, 0.6586215158, -0.0000000000, 0.2569738306, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812 ] + - [ 0.0297354350, -0.0473978444, 0.0004739779, -0.2553695234, -0.0027765063, 0.6569990267, 0.0091353571, 0.2619380606, -0.0027948616, -0.6567322029, -0.0000000000, -0.0000000000 ] + - [ -0.1784627549, 0.6817903960, -0.0028446669, -0.0315561181, 0.0166637199, 0.0450703973, -0.0113775190, -0.6566395889, 0.0034808263, -0.2620741998, 0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.01349626771788, 0.00000000000000 ] + - [ 0.04739784442268, 0.02973543501515 ] + - [ -0.68179039602366, -0.17846275492699 ] + - # atom 2 + - [ 0.00000000000000, 0.01349626771788 ] + - [ 0.02973543501515, -0.04739784442268 ] + - [ -0.17846275492699, 0.68179039602366 ] + - # 2 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.65862151583874, 0.00000000000000 ] + - [ 0.25536952343301, 0.00047397793057 ] + - [ 0.03155611812495, -0.00284466688385 ] + - # atom 2 + - [ -0.00000000000000, 0.65862151583874 ] + - [ 0.00047397793057, -0.25536952343301 ] + - [ -0.00284466688385, -0.03155611812495 ] + - # 3 + frequency: 455.6879734014 + eigenvector: + - # atom 1 + - [ -0.25697383063644, 0.00000000000000 ] + - [ -0.65699902671765, -0.00277650628086 ] + - [ -0.04507039729510, 0.01666371989186 ] + - # atom 2 + - [ -0.00000000000000, 0.25697383063644 ] + - [ -0.00277650628086, 0.65699902671765 ] + - [ 0.01666371989186, 0.04507039729511 ] + - # 4 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.26193806063925, -0.00913535709473 ] + - [ -0.65663958889178, 0.01137751903243 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00913535709473, 0.26193806063925 ] + - [ -0.01137751903243, -0.65663958889178 ] + - # 5 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.65673220294713, 0.00279486162673 ] + - [ -0.26207419981540, -0.00348082631268 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00279486162673, -0.65673220294713 ] + - [ 0.00348082631268, -0.26207419981540 ] + - # 6 + frequency: 1205.6370530606 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, 0.70710678118655 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.1666667 ] + dynamical_matrix: + - [ 0.1700968603, 0.0000000000, 0.6319777924, 0.0000000000, 0.2677146391, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2348575549, 0.0361714196, -0.2051008680, -0.0138277949, 0.6333898177, 0.0096603399, -0.1216510416, -0.0848489735, 0.0000000000, -0.0000000000, -0.6903042818, -0.0384925232 ] + - [ -0.6254223694, -0.1531256846, 0.2301286203, 0.0733983248, -0.1458784477, -0.0759760958, 0.6824586748, 0.1106879984, -0.0000000000, 0.0000000000, -0.1370374178, 0.0567368518 ] + - [ 0.0121810502, -0.1696601424, 0.0452574679, -0.6303552107, 0.0191716969, -0.2670272908, 0.0000000000, 0.0000000000, -0.0506376377, 0.7052913084, 0.0000000000, 0.0000000000 ] + - [ 0.0192598296, 0.2368448894, -0.0284800649, 0.2035840364, 0.0549941238, -0.6310718103, 0.0933428538, -0.1152624651, 0.0000000000, -0.0000000000, 0.0878280647, -0.6857754055 ] + - [ -0.1975205576, 0.6128509156, 0.0896899477, -0.2242815401, -0.0862277404, 0.1400630766, -0.1592763375, 0.6727798482, 0.0000000000, -0.0000000000, -0.0467775988, -0.1407486429 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.17009686033687, 0.00000000000000 ] + - [ -0.23485755488648, 0.03617141959923 ] + - [ -0.62542236940060, -0.15312568456596 ] + - # atom 2 + - [ 0.01218105017412, -0.16966014238210 ] + - [ 0.01925982956438, 0.23684488942815 ] + - [ -0.19752055764560, 0.61285091558048 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.63197779240128, 0.00000000000000 ] + - [ -0.20510086799911, -0.01382779494489 ] + - [ 0.23012862026811, 0.07339832476341 ] + - # atom 2 + - [ 0.04525746790931, -0.63035521072395 ] + - [ -0.02848006490795, 0.20358403638268 ] + - [ 0.08968994765536, -0.22428154011010 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.26771463914987, 0.00000000000000 ] + - [ 0.63338981771304, 0.00966033991829 ] + - [ -0.14587844770059, -0.07597609578959 ] + - # atom 2 + - [ 0.01917169691065, -0.26702729083880 ] + - [ 0.05499412379988, -0.63107181025409 ] + - [ -0.08622774042399, 0.14006307656316 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.12165104159422, -0.08484897352188 ] + - [ 0.68245867477183, 0.11068799844611 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.09334285382250, -0.11526246513478 ] + - [ -0.15927633750477, 0.67277984815420 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063763765561, 0.70529130836319 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69030428177166, -0.03849252315759 ] + - [ -0.13703741778929, 0.05673685181890 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.08782806467825, -0.68577540552735 ] + - [ -0.04677759883590, -0.14074864289159 ] + +- q-position: [ 0.8333333, 0.1666667, 0.3333333 ] + dynamical_matrix: + - [ -0.0229715966, 0.0000000000, -0.6904241281, 0.0000000000, -0.1509530692, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0289629681, 0.0208634485, -0.1517538544, -0.0019916951, 0.6896792329, 0.0059346102, 0.2427970618, -0.0650973197, 0.0000000000, -0.0000000000, -0.6607002727, 0.0169432981 ] + - [ -0.7032346072, -0.0604917839, 0.0157472682, 0.0057747495, 0.0349918541, -0.0172068943, -0.6544139558, 0.0924894603, -0.0000000000, 0.0000000000, -0.2502170523, -0.0240728267 ] + - [ -0.0000000000, 0.0229715966, -0.0000000000, 0.6904241281, -0.0000000000, 0.1509530692, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0208634485, -0.0289629681, -0.0019916951, 0.1517538544, 0.0059346102, -0.6896792329, 0.0650973197, 0.2427970618, 0.0000000000, -0.0000000000, -0.0169432981, -0.6607002727 ] + - [ -0.0604917839, 0.7032346072, 0.0057747495, -0.0157472682, -0.0172068943, -0.0349918541, -0.0924894603, -0.6544139558, 0.0000000000, -0.0000000000, 0.0240728267, -0.2502170523 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.02297159660603, 0.00000000000000 ] + - [ 0.02896296805401, 0.02086344854508 ] + - [ -0.70323460724421, -0.06049178390294 ] + - # atom 2 + - [ -0.00000000000004, 0.02297159660603 ] + - [ 0.02086344854513, -0.02896296805398 ] + - [ -0.06049178390404, 0.70323460724412 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.69042412808697, 0.00000000000000 ] + - [ -0.15175385437455, -0.00199169508225 ] + - [ 0.01574726824009, 0.00577474947454 ] + - # atom 2 + - [ -0.00000000000108, 0.69042412808697 ] + - [ -0.00199169508249, 0.15175385437455 ] + - [ 0.00577474947456, -0.01574726824008 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.15095306921266, 0.00000000000000 ] + - [ 0.68967923285527, 0.00593461015045 ] + - [ 0.03499185409181, -0.01720689434557 ] + - # atom 2 + - [ -0.00000000000024, 0.15095306921266 ] + - [ 0.00593461015153, -0.68967923285526 ] + - [ -0.01720689434552, -0.03499185409184 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.24279706178691, -0.06509731967135 ] + - [ -0.65441395576499, 0.09248946026044 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.06509731967097, 0.24279706178702 ] + - [ -0.09248946025941, -0.65441395576513 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66070027274774, 0.01694329809430 ] + - [ -0.25021705228649, -0.02407282671010 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01694329809326, -0.66070027274776 ] + - [ 0.02407282671049, -0.25021705228645 ] + +- q-position: [ 0.8333333, 0.1666667, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.2216986410, 0.0240008458, 0.0000000000, 0.0000000000, 0.6707968189, -0.0174728271, -0.0217198675, 0.0131620027, 0.7063643576, -0.0201097821, 0.0000000000, 0.0000000000 ] + - [ 0.6708039818, -0.0171956398, -0.0000000000, 0.0000000000, 0.2226423438, 0.0125185772, 0.7066047993, -0.0080415588, 0.0222268902, 0.0122864279, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, -0.0000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000 ] + - [ 0.1737357733, 0.1397934517, -0.0000000000, -0.0000000000, -0.4866801340, -0.4619698249, -0.0246652069, -0.0060513243, 0.5136947906, 0.4852552639, 0.0000000000, 0.0000000000 ] + - [ -0.4864891978, -0.4621708909, -0.0000000000, -0.0000000000, -0.1485799403, -0.1662838819, 0.5053312860, 0.4939588044, 0.0070289683, 0.0244046013, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22169864104588, 0.02400084575740 ] + - [ 0.67080398175226, -0.01719563975698 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.17373577325265, 0.13979345167411 ] + - [ -0.48648919782296, -0.46217089086496 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67079681892113, -0.01747282709312 ] + - [ 0.22264234382482, 0.01251857718958 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.48668013398154, -0.46196982493345 ] + - [ -0.14857994027623, -0.16628388191936 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02171986749648, 0.01316200265233 ] + - [ 0.70660479928565, -0.00804155884177 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02466520692269, -0.00605132426378 ] + - [ 0.50533128598217, 0.49395880440551 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70636435761236, -0.02010978212196 ] + - [ 0.02222689020194, 0.01228642787125 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.51369479056280, 0.48525526394956 ] + - [ 0.00702896832216, 0.02440460125080 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.1666667, 0.6666667 ] + dynamical_matrix: + - [ -0.0794119373, 0.0000000000, -0.7023334139, 0.0000000000, 0.0205309523, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0105321591, -0.0000000000, -0.0218491831, 0.0000000000, -0.7066906585, -0.0000000000, -0.1210953336, -0.0000000000, 0.0000000000, -0.0000000000, -0.6966605487, -0.0000000000 ] + - [ 0.7025544946, 0.0000000000, -0.0790594016, -0.0000000000, 0.0129148432, 0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + - [ 0.0794119373, -0.0000000000, 0.7023334139, -0.0000000000, -0.0205309523, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0105321591, 0.0000000000, 0.0218491831, -0.0000000000, 0.7066906585, -0.0000000000, -0.1210953336, 0.0000000000, -0.0000000000, 0.0000000000, -0.6966605487, 0.0000000000 ] + - [ -0.7025544946, 0.0000000000, 0.0790594016, -0.0000000000, -0.0129148432, -0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.07941193731878, 0.00000000000000 ] + - [ 0.01053215913167, -0.00000000000029 ] + - [ 0.70255449456630, 0.00000000000087 ] + - # atom 2 + - [ 0.07941193731878, -0.00000000000012 ] + - [ -0.01053215913167, 0.00000000000031 ] + - [ -0.70255449456630, 0.00000000000023 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70233341385043, 0.00000000000000 ] + - [ -0.02184918306157, 0.00000000000001 ] + - [ -0.07905940164679, -0.00000000000009 ] + - # atom 2 + - [ 0.70233341385043, -0.00000000000110 ] + - [ 0.02184918306157, -0.00000000000005 ] + - [ 0.07905940164679, -0.00000000000003 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.02053095225469, 0.00000000000000 ] + - [ -0.70669065850878, -0.00000000000063 ] + - [ 0.01291484324134, 0.00000000000032 ] + - # atom 2 + - [ -0.02053095225469, 0.00000000000003 ] + - [ 0.70669065850878, -0.00000000000048 ] + - [ -0.01291484324134, -0.00000000000030 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12109533364603, -0.00000000000009 ] + - [ -0.69666054873888, 0.00000000000002 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12109533364603, 0.00000000000010 ] + - [ -0.69666054873888, 0.00000000000112 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, -0.00000000000040 ] + - [ 0.12109533364603, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, 0.00000000000069 ] + - [ 0.12109533364603, -0.00000000000021 ] + +- q-position: [ 0.8333333, 0.1666667, 0.8333333 ] + dynamical_matrix: + - [ 0.1101986828, 0.0000000000, 0.6239988401, 0.0000000000, 0.3138179375, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0315982664, -0.0014663534, 0.3128980491, 0.0039341058, -0.6332656082, -0.0073076997, 0.2039514687, 0.0018613389, 0.0000000000, -0.0000000000, 0.6770337964, 0.0050569073 ] + - [ 0.6977012937, 0.0082797639, -0.1126945368, -0.0021731566, -0.0209181901, 0.0014136481, 0.6770526124, -0.0003063219, -0.0000000000, 0.0000000000, -0.2039595084, 0.0004302515 ] + - [ -0.1099157514, 0.0078915959, -0.6223967441, 0.0446860757, -0.3130122205, 0.0224732663, 0.0000000000, -0.0000000000, 0.7052913084, -0.0506376377, 0.0000000000, -0.0000000000 ] + - [ -0.0314121298, 0.0037254173, -0.3123764248, 0.0184833858, 0.6321630423, -0.0380607542, 0.2035611252, -0.0127489011, -0.0000000000, 0.0000000000, 0.6756576724, -0.0434401141 ] + - [ -0.6965029032, 0.0417055819, 0.1125608224, -0.0059027530, 0.0207632485, -0.0029080211, 0.6752923662, -0.0487909209, -0.0000000000, 0.0000000000, -0.2034050379, 0.0150351837 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.11019868276725, 0.00000000000000 ] + - [ 0.03159826641852, -0.00146635337932 ] + - [ 0.69770129367333, 0.00827976388770 ] + - # atom 2 + - [ -0.10991575136416, 0.00789159588985 ] + - [ -0.03141212980020, 0.00372541733293 ] + - [ -0.69650290316653, 0.04170558192936 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.62399884009068, 0.00000000000000 ] + - [ 0.31289804911163, 0.00393410577928 ] + - [ -0.11269453682236, -0.00217315662777 ] + - # atom 2 + - [ -0.62239674410443, 0.04468607571407 ] + - [ -0.31237642480890, 0.01848338577636 ] + - [ 0.11256082243357, -0.00590275295210 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.31381793747625, 0.00000000000000 ] + - [ -0.63326560822989, -0.00730769965107 ] + - [ -0.02091819007827, 0.00141364813173 ] + - # atom 2 + - [ -0.31301222050092, 0.02247326631642 ] + - [ 0.63216304228734, -0.03806075415670 ] + - [ 0.02076324854697, -0.00290802114291 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.20395146874520, 0.00186133887686 ] + - [ 0.67705261241734, -0.00030632191611 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.20356112523198, -0.01274890113025 ] + - [ 0.67529236620116, -0.04879092092494 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529130836319, -0.05063763765561 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67703379642565, 0.00505690732870 ] + - [ -0.20395950840637, 0.00043025152155 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.67565767241889, -0.04344011413146 ] + - [ -0.20340503788557, 0.01503518368727 ] + +- q-position: [ 0.8333333, 0.3333333, 0.0000000 ] + dynamical_matrix: + - [ 0.0279680385, 0.0000000000, 0.1701728400, 0.0000000000, -0.6857543243, 0.0000000000, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.2372580850, -0.1486079364, 0.6209215429, 0.0946541658, 0.1637607255, 0.0174279553, -0.2293392338, 0.0231337804, -0.6684782075, -0.0022869560, 0.0000000000, 0.0000000000 ] + - [ 0.3990405689, 0.5114769746, 0.0085784445, -0.2765224065, 0.0184033841, -0.0477599548, 0.6674230157, -0.0376146530, -0.2302413738, -0.0109802438, -0.0000000000, 0.0000000000 ] + - [ -0.0072386610, -0.0270150507, -0.0440439720, -0.1643743411, 0.1774862794, 0.6623878124, 0.0000000000, 0.0000000000, -0.0000000000, -0.0000000000, 0.1830127019, 0.6830127019 ] + - [ -0.2049511547, -0.1907111477, -0.0692774175, -0.6242624552, -0.0255502824, -0.1626914008, -0.0817028775, -0.2155372259, -0.1708058615, -0.6462922727, -0.0000000000, -0.0000000000 ] + - [ 0.3907695203, -0.5178235734, -0.2693203988, 0.0632831241, -0.0508957201, -0.0054151181, 0.2090747524, 0.6349457394, -0.0489847514, -0.2252379854, -0.0000000000, -0.0000000000 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.02796803850131, 0.00000000000000 ] + - [ 0.23725808504831, -0.14860793635218 ] + - [ 0.39904056890652, 0.51147697457608 ] + - # atom 2 + - [ -0.00723866101827, -0.02701505069907 ] + - [ -0.20495115472895, -0.19071114766294 ] + - [ 0.39076952029423, -0.51782357339519 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.17017284003635, 0.00000000000000 ] + - [ 0.62092154286153, 0.09465416583231 ] + - [ 0.00857844449562, -0.27652240651536 ] + - # atom 2 + - [ -0.04404397196042, -0.16437434112411 ] + - [ -0.06927741746308, -0.62426245516497 ] + - [ -0.26932039881368, 0.06328312411576 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ -0.68575432432931, 0.00000000000000 ] + - [ 0.16376072546930, 0.01742795533538 ] + - [ 0.01840338414201, -0.04775995479862 ] + - # atom 2 + - [ 0.17748627939714, 0.66238781235928 ] + - [ -0.02555028243323, -0.16269140082065 ] + - [ -0.05089572011267, -0.00541511813882 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.22933923379034, 0.02313378044994 ] + - [ 0.66742301573204, -0.03761465296529 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.08170287749023, -0.21553722593386 ] + - [ 0.20907475235662, 0.63494573939319 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.66847820748229, -0.00228695601617 ] + - [ -0.23024137377703, -0.01098024383683 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.17080586145213, -0.64629227269104 ] + - [ -0.04898475140288, -0.22523798543640 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + +- q-position: [ 0.8333333, 0.3333333, 0.1666667 ] + dynamical_matrix: + - [ -0.0962117886, 0.0000000000, -0.6750088039, 0.0000000000, 0.1873670365, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0841091193, 0.0565065504, -0.1758675003, -0.0146813862, -0.6767700561, -0.0238754305, -0.1239581084, 0.0404909629, 0.0000000000, 0.0000000000, -0.6937977740, -0.0404909629 ] + - [ -0.6735233869, -0.1638359081, 0.1067998519, 0.0425674231, 0.0389073272, 0.0692247677, -0.6925931541, -0.0575290553, -0.0000000000, 0.0000000000, 0.1170279390, 0.0575290553 ] + - [ -0.0000000000, 0.0962117886, -0.0000000000, 0.6750088039, 0.0000000000, -0.1873670365, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000 ] + - [ 0.0565065504, 0.0841091193, -0.0146813862, 0.1758675003, -0.0238754305, 0.6767700561, -0.0404909629, -0.1239581084, 0.0000000000, -0.0000000000, 0.0404909629, -0.6937977740 ] + - [ -0.1638359081, 0.6735233869, 0.0425674231, -0.1067998519, 0.0692247677, -0.0389073272, 0.0575290553, -0.6925931541, 0.0000000000, -0.0000000000, -0.0575290553, 0.1170279390 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.09621178860004, 0.00000000000000 ] + - [ -0.08410911931219, 0.05650655043624 ] + - [ -0.67352338694660, -0.16383590808090 ] + - # atom 2 + - [ -0.00000000000015, 0.09621178860004 ] + - [ 0.05650655043611, 0.08410911931227 ] + - [ -0.16383590808195, 0.67352338694634 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.67500880391406, 0.00000000000000 ] + - [ -0.17586750028238, -0.01468138619392 ] + - [ 0.10679985194286, 0.04256742307612 ] + - # atom 2 + - [ -0.00000000000106, 0.67500880391406 ] + - [ -0.01468138619420, 0.17586750028236 ] + - [ 0.04256742307629, -0.10679985194280 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.18736703651627, 0.00000000000000 ] + - [ -0.67677005612754, -0.02387543045269 ] + - [ 0.03890732719908, 0.06922476772917 ] + - # atom 2 + - [ 0.00000000000029, -0.18736703651627 ] + - [ -0.02387543045376, 0.67677005612750 ] + - [ 0.06922476772924, -0.03890732719897 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12395810838118, 0.04049096290576 ] + - [ -0.69259315408360, -0.05752905532036 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.04049096290556, -0.12395810838125 ] + - [ 0.05752905532145, -0.69259315408351 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000111, 0.70710678118655 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69379777400373, -0.04049096290527 ] + - [ 0.11702793899075, 0.05752905532036 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.04049096290636, -0.69379777400366 ] + - [ -0.05752905532055, 0.11702793899066 ] + +- q-position: [ 0.8333333, 0.3333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0305782328, -0.0003474391, 0.0000000000, 0.0000000000, -0.7062983519, 0.0144044795, -0.0565185600, -0.0324802445, 0.0000000000, 0.0000000000, -0.7037278972, -0.0227537411 ] + - [ -0.7064444602, 0.0010371168, -0.0000000000, 0.0000000000, 0.0305633331, -0.0010157301, 0.7035267078, 0.0282994266, 0.0000000000, 0.0000000000, -0.0587235589, 0.0282994266 ] + - [ 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, -0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.1830127019, -0.6830127019, -0.0000000000, 0.0000000000 ] + - [ -0.0082498294, 0.0294463810, 0.0000000000, -0.0000000000, -0.1688898063, 0.6859599728, 0.0460015867, -0.0461862309, -0.0000000000, 0.0000000000, 0.2041166085, -0.6738598491 ] + - [ -0.1818395027, 0.6826413745, 0.0000000000, -0.0000000000, 0.0069292527, -0.0297848031, -0.2094212577, 0.6722301859, -0.0000000000, 0.0000000000, -0.0121363716, -0.0640470327 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.03057823281661, -0.00034743906873 ] + - [ -0.70644446020382, 0.00103711679461 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00824982938808, 0.02944638095184 ] + - [ -0.18183950271148, 0.68264137452805 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, 0.68301270189212 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70629835192687, 0.01440447948718 ] + - [ 0.03056333307119, -0.00101573011814 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.16888980625264, 0.68595997281755 ] + - [ 0.00692925272700, -0.02978480305019 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.05651856003370, -0.03248024450278 ] + - [ 0.70352670776732, 0.02829942661666 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.04600158674793, -0.04618623093429 ] + - [ -0.20942125774701, 0.67223018594260 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, -0.68301270189212 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.70372789724080, -0.02275374109461 ] + - [ -0.05872355885343, 0.02829942661666 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.20411660854420, -0.67385984908226 ] + - [ -0.01213637161070, -0.06404703268201 ] + +- q-position: [ 0.8333333, 0.3333333, 0.5000000 ] + dynamical_matrix: + - [ -0.0000000000, 0.0000000000, 0.2259240252, 0.0000000000, -0.1750502131, 0.0000000000, 0.9494146122, 0.0000000000, 0.0000000000, 0.0000000000, -0.1301063100, 0.0000000000 ] + - [ 0.0067486118, 0.1515435306, -0.5476429301, -0.0342781126, -0.4236346264, -0.0364347559, 0.1439930096, 0.0061342293, -0.1567378211, 0.0030971366, 0.6697653925, 0.0342611326 ] + - [ -0.3305944320, 0.8107536751, 0.0813308112, -0.0127062644, -0.0499276358, -0.0482432703, -0.0394995765, -0.0108842938, 0.2561326174, 0.3831384707, -0.0798350795, -0.0365805719 ] + - [ 0.0464366907, -0.0252854648, 0.6159070929, 0.4614943072, -0.3608427205, -0.2682394034, -0.1699860781, -0.1263296859, -0.0027545256, -0.0334332883, 0.3145622854, 0.2404092970 ] + - [ 0.0154562622, 0.0899006407, -0.0961394037, -0.1016257528, -0.4841506291, -0.4634101068, -0.1274777990, -0.1164308463, -0.2576171972, -0.2568608696, -0.4457801887, -0.4026000583 ] + - [ -0.0717029437, 0.4405868361, 0.1296288070, 0.1113627772, 0.2664411188, 0.2478749238, 0.0255357431, 0.0291261482, -0.5762111409, -0.5454684959, 0.0529543484, 0.0724158524 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00674861183713, 0.15154353061564 ] + - [ -0.33059443195159, 0.81075367505672 ] + - # atom 2 + - [ 0.04643669068547, -0.02528546475207 ] + - [ 0.01545626216415, 0.08990064071488 ] + - [ -0.07170294371648, 0.44058683612117 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.22592402522466, 0.00000000000000 ] + - [ -0.54764293011039, -0.03427811256652 ] + - [ 0.08133081116856, -0.01270626439026 ] + - # atom 2 + - [ 0.61590709287353, 0.46149430719099 ] + - [ -0.09613940366063, -0.10162575278524 ] + - [ 0.12962880695013, 0.11136277720519 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.17505021305861, 0.00000000000000 ] + - [ -0.42363462636311, -0.03643475588132 ] + - [ -0.04992763578270, -0.04824327031779 ] + - # atom 2 + - [ -0.36084272047087, -0.26823940344551 ] + - [ -0.48415062910868, -0.46341010680361 ] + - [ 0.26644111878917, 0.24787492382063 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.94941461218386, 0.00000000000000 ] + - [ 0.14399300957970, 0.00613422929624 ] + - [ -0.03949957651822, -0.01088429380628 ] + - # atom 2 + - [ -0.16998607814790, -0.12632968585213 ] + - [ -0.12747779904727, -0.11643084631261 ] + - [ 0.02553574309758, 0.02912614818263 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.15673782105588, 0.00309713663439 ] + - [ 0.25613261742788, 0.38313847069568 ] + - # atom 2 + - [ -0.00275452557174, -0.03343328825332 ] + - [ -0.25761719720925, -0.25686086961613 ] + - [ -0.57621114092876, -0.54546849589593 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.13010631001682, 0.00000000000000 ] + - [ 0.66976539249730, 0.03426113260295 ] + - [ -0.07983507951972, -0.03658057192775 ] + - # atom 2 + - [ 0.31456228540140, 0.24040929696686 ] + 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0.0000000000, -0.0000000000, 0.6326585452, -0.2704952308 ] + - [ -0.4474493629, 0.4428943755, -0.0000000000, 0.0000000000, -0.2264545989, 0.2288054946, 0.5344537382, -0.4333401740, 0.0000000000, -0.0000000000, -0.1430022186, -0.0782678784 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.32189040060589, -0.00449552468439 ] + - [ 0.62956809504662, 0.00322086245557 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.23078970105696, -0.22443206907760 ] + - [ -0.44744936291046, 0.44289437554186 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.62957205854367, 0.00232020617131 ] + - [ 0.32191749935198, -0.00166233431553 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.44681530535998, 0.44353403832362 ] + - [ -0.22645459890765, 0.22880549464116 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11349362197286, -0.11702432682351 ] + - [ 0.68433363812216, 0.07149808694975 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00249658534201, -0.16300080477913 ] + - [ 0.53445373823496, -0.43334017398536 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63862615948554, 0.25608813546070 ] + - [ -0.04577409094236, -0.15646158600568 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.63265854518145, -0.27049523084867 ] + - [ -0.14300221856769, -0.07826787835205 ] + +- q-position: [ 0.8333333, 0.3333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0092451825, 0.0018480995, 0.0000000000, 0.0000000000, 0.5634699436, -0.4270980377, -0.3508244422, 0.1283108962, 0.0000000000, 0.0000000000, 0.6002361551, 0.0132318852 ] + - [ 0.7068525686, -0.0164486288, -0.0000000000, 0.0000000000, -0.0060855918, 0.0072010030, 0.5785994028, -0.1602537233, 0.0000000000, 0.0000000000, 0.3715928897, 0.0382125586 ] + - [ 0.0000000000, 0.0000000000, 0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, 0.0000000000, 0.0000000000 ] + - [ -0.0089306127, 0.0030220902, -0.0000000000, 0.0000000000, -0.2744302666, 0.6516127223, -0.2396674311, 0.2865327168, 0.0000000000, -0.0000000000, 0.5264357012, -0.2886589288 ] + - [ -0.6039279668, 0.3676712147, -0.0000000000, 0.0000000000, 0.0016697756, -0.0092790474, 0.4209549197, -0.4280834968, 0.0000000000, -0.0000000000, 0.3409151617, -0.1527033983 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00924518253414, 0.00184809949630 ] + - [ 0.70685256860257, -0.01644862876088 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00893061268534, 0.00302209015454 ] + - [ -0.60392796675986, 0.36767121466531 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.56346994360799, -0.42709803766650 ] + - [ -0.00608559178909, 0.00720100301447 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.27443026660059, 0.65161272232952 ] + - [ 0.00166977557918, -0.00927904743780 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.35082444216081, 0.12831089619093 ] + - [ 0.57859940275270, -0.16025372331231 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23966743108445, 0.28653271676397 ] + - [ 0.42095491974241, -0.42808349681563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.60023615512150, 0.01323188520934 ] + - [ 0.37159288967979, 0.03821255864487 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.52643570120994, -0.28865892882923 ] + - [ 0.34091516165088, -0.15270339830966 ] + +- q-position: [ 0.8333333, 0.5000000, 0.0000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2253290056, 0.0943313295, 0.0000000000, 0.0000000000, -0.5847239474, -0.3137297322, 0.0575181214, -0.0248448586, 0.0000000000, 0.0000000000, 0.6924309921, 0.1288942195 ] + - [ -0.5865546148, -0.3102936083, -0.0000000000, 0.0000000000, 0.0474017352, 0.2396343798, -0.7032613053, 0.0387031676, 0.0000000000, 0.0000000000, 0.0538420951, 0.0320410688 ] + - [ 0.0000000000, -0.0000000000, 0.6123724357, 0.3535533906, 0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, -0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000 ] + - [ 0.2423063078, 0.0309711751, -0.0000000000, -0.0000000000, 0.3495209266, 0.5640598917, 0.0622345837, 0.0072427820, 0.0000000000, 0.0000000000, 0.5352157198, 0.4578411646 ] + - [ 0.3528243930, 0.5619994548, -0.0000000000, -0.0000000000, 0.0787660831, -0.2312303282, -0.6283937397, -0.3181127263, 0.0000000000, 0.0000000000, 0.0306080878, 0.0546694271 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22532900564070, 0.09433132945163 ] + - [ -0.58655461482132, -0.31029360826912 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.24230630782016, 0.03097117514235 ] + - [ 0.35282439300800, 0.56199945480347 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, 0.35355339059295 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.58472394739072, -0.31372973217194 ] + - [ 0.04740173519804, 0.23963437983594 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.34952092655580, 0.56405989167856 ] + - [ 0.07876608305288, -0.23123032815711 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.05751812143813, -0.02484485861575 ] + - [ -0.70326130529282, 0.03870316762788 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.06223458365126, 0.00724278200436 ] + - [ -0.62839373969629, -0.31811272627341 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, -0.35355339059295 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69243099214329, 0.12889421952146 ] + - [ 0.05384209511239, 0.03204106876052 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.53521571980327, 0.45784116457792 ] + - [ 0.03060808778008, 0.05466942706720 ] + +- q-position: [ 0.8333333, 0.5000000, 0.1666667 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000 ] + - [ -0.2216986410, 0.0240008458, 0.0000000000, 0.0000000000, 0.6707968189, -0.0174728271, -0.0217198675, 0.0131620027, 0.7063643576, -0.0201097821, 0.0000000000, 0.0000000000 ] + - [ 0.6708039818, -0.0171956398, -0.0000000000, 0.0000000000, 0.2226423438, 0.0125185772, 0.7066047993, -0.0080415588, 0.0222268902, 0.0122864279, 0.0000000000, 0.0000000000 ] + - [ -0.0000000000, -0.0000000000, 0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.5000000000, -0.5000000000 ] + - [ 0.1737357733, 0.1397934517, -0.0000000000, -0.0000000000, -0.4866801340, -0.4619698249, -0.0246652069, -0.0060513243, 0.5136947906, 0.4852552639, 0.0000000000, 0.0000000000 ] + - [ -0.4864891978, -0.4621708909, -0.0000000000, -0.0000000000, -0.1485799403, -0.1662838819, 0.5053312860, 0.4939588044, 0.0070289683, 0.0244046013, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22169864104588, 0.02400084575740 ] + - [ 0.67080398175226, -0.01719563975698 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.17373577325265, 0.13979345167411 ] + - [ -0.48648919782296, -0.46217089086496 ] + - # 2 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000000, 0.50000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 3 + frequency: 789.2747223284 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67079681892113, -0.01747282709312 ] + - [ 0.22264234382482, 0.01251857718958 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.48668013398154, -0.46196982493345 ] + - [ -0.14857994027623, -0.16628388191936 ] + - # 4 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.02171986749648, 0.01316200265233 ] + - [ 0.70660479928565, -0.00804155884177 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02466520692269, -0.00605132426378 ] + - [ 0.50533128598217, 0.49395880440551 ] + - # 5 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.70636435761236, -0.02010978212196 ] + - [ 0.02222689020194, 0.01228642787125 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.51369479056280, 0.48525526394956 ] + - [ 0.00702896832216, 0.02440460125080 ] + - # 6 + frequency: 1018.9492850524 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000000, -0.50000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.5000000, 0.3333333 ] + dynamical_matrix: + - [ 0.0019565545, 0.0000000000, -0.0029551556, 0.0000000000, -0.9011306904, 0.0000000000, 0.0074259664, 0.0000000000, 0.4289340199, 0.0000000000, 0.0625410214, 0.0000000000 ] + - [ 0.3274788665, 0.1943614112, -0.0519634521, -0.0906435960, 0.0041702136, -0.0095579151, -0.4086294827, -0.3859629419, -0.0708154988, -0.0765769745, 0.5815904779, 0.4229470760 ] + - [ 0.6509797966, -0.2657729376, 0.0887347531, -0.5950081619, -0.0095402179, 0.0060906512, 0.3543122457, 0.0750424082, -0.0140052814, 0.0016843944, -0.0996498711, 0.0474948074 ] + - [ -0.0189100816, 0.0137010060, -0.0451422509, 0.0055058633, -0.3251091104, -0.2853841092, 0.0213036941, -0.0042015426, -0.6696247757, -0.5893680508, -0.0958659508, -0.0695176956 ] + - [ 0.1817562029, 0.0869883424, 0.0252976069, -0.1108157181, -0.0065020623, -0.0110948799, -0.3968031551, -0.5887882201, 0.0583847990, 0.0559247101, -0.4514899901, -0.4814648113 ] + - [ 0.2387911429, 0.5122486194, -0.7821920794, 0.0188031209, 0.0169147079, 0.0116240551, 0.1285593130, 0.1780661917, 0.0383748955, 0.0343034028, -0.0791691587, -0.1040611945 ] + band: + - # 1 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00195655445217, 0.00000000000000 ] + - [ 0.32747886650648, 0.19436141116443 ] + - [ 0.65097979660083, -0.26577293761177 ] + - # atom 2 + - [ -0.01891008157398, 0.01370100599757 ] + - [ 0.18175620285509, 0.08698834240393 ] + - [ 0.23879114291427, 0.51224861943393 ] + - # 2 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.00295515556175, 0.00000000000000 ] + - [ -0.05196345208621, -0.09064359603492 ] + - [ 0.08873475306393, -0.59500816190565 ] + - # atom 2 + - [ -0.04514225092038, 0.00550586334955 ] + - [ 0.02529760691969, -0.11081571805741 ] + - [ -0.78219207940022, 0.01880312088012 ] + - # 3 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ -0.90113069038924, 0.00000000000000 ] + - [ 0.00417021362401, -0.00955791505847 ] + - [ -0.00954021789011, 0.00609065115274 ] + - # atom 2 + - [ -0.32510911036737, -0.28538410924608 ] + - [ -0.00650206233512, -0.01109487985464 ] + - [ 0.01691470789934, 0.01162405509501 ] + - # 4 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.00742596636649, 0.00000000000000 ] + - [ -0.40862948269919, -0.38596294189062 ] + - [ 0.35431224571471, 0.07504240816686 ] + - # atom 2 + - [ 0.02130369412736, -0.00420154262703 ] + - [ -0.39680315505633, -0.58878822007066 ] + - [ 0.12855931302701, 0.17806619169913 ] + - # 5 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.42893401993477, 0.00000000000000 ] + - [ -0.07081549875049, -0.07657697448638 ] + - [ -0.01400528140343, 0.00168439439698 ] + - # atom 2 + - [ -0.66962477568310, -0.58936805084609 ] + - [ 0.05838479900113, 0.05592471010264 ] + - [ 0.03837489545775, 0.03430340279821 ] + - # 6 + frequency: 911.3759468011 + eigenvector: + - # atom 1 + - [ 0.06254102137804, 0.00000000000000 ] + - [ 0.58159047789014, 0.42294707596092 ] + - [ -0.09964987113987, 0.04749480739498 ] + - # atom 2 + - [ -0.09586595084408, -0.06951769561900 ] + - [ -0.45148999005801, -0.48146481129755 ] + - [ -0.07916915872735, -0.10406119445576 ] + +- q-position: [ 0.8333333, 0.5000000, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.1041221042, -0.0879034199, 0.0000000000, 0.0000000000, -0.6924177932, 0.0446001773, 0.1422194191, -0.0512503046, 0.0000000000, 0.0000000000, 0.6900573349, -0.0311113756 ] + - [ -0.6865973810, 0.1000780328, -0.0000000000, 0.0000000000, -0.1200987358, -0.0643794802, -0.6892693335, 0.0453302214, 0.0000000000, 0.0000000000, 0.1470116304, 0.0352212639 ] + - [ -0.0000000000, 0.0000000000, -0.1830127019, -0.6830127019, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, 0.1830127019, 0.6830127019, -0.0000000000, -0.0000000000 ] + - [ 0.1118569671, 0.0778231503, 0.0000000000, 0.0000000000, -0.2222913751, -0.6572808538, -0.0863130871, -0.1241088550, -0.0000000000, -0.0000000000, -0.2086512616, -0.6584919849 ] + - [ -0.2743724350, -0.6373000417, 0.0000000000, 0.0000000000, 0.0311019625, -0.1326691062, 0.2221816623, 0.6540507259, -0.0000000000, -0.0000000000, -0.0040282814, -0.1511182644 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.10412210420474, -0.08790341988253 ] + - [ -0.68659738096516, 0.10007803275801 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.11185696706804, 0.07782315034362 ] + - [ -0.27437243499680, -0.63730004166237 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189258, -0.68301270189212 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69241779322761, 0.04460017725011 ] + - [ -0.12009873579749, -0.06437948020070 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.22229137511846, -0.65728085377324 ] + - [ 0.03110196249172, -0.13266910620122 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.14221941911883, -0.05125030458022 ] + - [ -0.68926933352403, 0.04533022136808 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.08631308705065, -0.12410885503399 ] + - [ 0.22218166225231, 0.65405072591103 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.18301270189258, 0.68301270189212 ] + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.69005733487587, -0.03111137557149 ] + - [ 0.14701163037259, 0.03522126387931 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.20865126163479, -0.65849198485946 ] + - [ -0.00402828137651, -0.15111826442629 ] + +- q-position: [ 0.8333333, 0.5000000, 0.6666667 ] + dynamical_matrix: + - [ -0.0148090545, 0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0179605861, -0.1812121500, -0.6688254429, 0.0327572898, -0.1357617519, 0.0027942175, 0.1942578842, 0.0036398862, 0.6798752109, -0.0045081417, 0.0000000000, 0.0000000000 ] + - [ -0.4365381067, 0.5254091238, -0.1506443094, -0.0949769588, -0.0399970945, -0.0081015946, 0.6798704886, -0.0051715050, -0.1941863766, 0.0064051115, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0148090545, -0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812 ] + - [ 0.1812121500, 0.0179605861, -0.0327572898, -0.6688254429, -0.0027942175, -0.1357617519, 0.0036398862, -0.1942578842, -0.0045081417, -0.6798752109, 0.0000000000, 0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ -0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ 0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.5000000, 0.8333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1426704003, 0.0023786237, -0.6924301874, 0.0134139703, 0.0000000000, -0.0000000000, 0.3605894168, -0.0715833666, -0.0000000000, 0.0000000000, 0.6038743029, -0.0136718856 ] + - [ -0.6925591367, 0.0011581205, 0.1426888639, -0.0006237684, -0.0000000000, 0.0000000000, -0.5967280214, 0.0936309918, 0.0000000000, -0.0000000000, 0.3675684875, 0.0065048333 ] + - [ 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, -0.0000000000 ] + - [ 0.0346282427, -0.1384246574, 0.1662572196, -0.6723079919, -0.0000000000, 0.0000000000, 0.0241831860, -0.3668297689, 0.0000000000, -0.0000000000, 0.1430881430, -0.5868363294 ] + - [ 0.1781288360, -0.6692605000, -0.0363280815, 0.1379883019, 0.0000000000, -0.0000000000, -0.0640039835, 0.6006284910, 0.0000000000, -0.0000000000, 0.1014169115, -0.3533603203 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14267040028454, 0.00237862373192 ] + - [ -0.69255913667266, 0.00115812046559 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03462824267221, -0.13842465740483 ] + - [ 0.17812883596227, -0.66926049997779 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69243018740727, 0.01341397028960 ] + - [ 0.14268886390028, -0.00062376843330 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.16625721956841, -0.67230799190042 ] + - [ -0.03632808146194, 0.13798830191543 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.36058941676751, -0.07158336663590 ] + - [ -0.59672802138680, 0.09363099181435 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.02418318595512, -0.36682976894020 ] + - [ -0.06400398354608, 0.60062849102134 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.60387430288105, -0.01367188561464 ] + - [ 0.36756848750547, 0.00650483332655 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.14308814302376, -0.58683632936480 ] + - [ 0.10141691145139, -0.35336032026152 ] + +- q-position: [ 0.8333333, 0.6666667, 0.0000000 ] + dynamical_matrix: + - [ 0.6964823363, -0.0000000000, 0.0903813807, 0.0000000000, 0.0821191896, 0.0000000000, 0.0055656454, 0.0000000000, 0.3198011836, 0.0000000000, -0.6306316092, 0.0000000000 ] + - [ -0.0555059111, 0.0003915001, -0.1892388823, -0.0008029544, 0.6790441839, -0.0024367112, -0.0742683641, -0.0120374354, 0.6273297146, -0.0025888591, 0.3174712954, -0.0014190794 ] + - [ -0.1087005190, 0.0039361179, 0.6748882459, -0.0233465672, 0.1791379088, -0.0076881132, 0.6994573015, 0.0711886030, 0.0644794794, -0.0045085056, 0.0388714184, -0.0016580439 ] + - [ -0.6946941413, -0.0498767953, -0.0901493296, -0.0064724307, -0.0819083514, -0.0058807550, 0.0055513558, 0.0003985694, 0.3189801049, 0.0229017411, -0.6290124838, -0.0451610645 ] + - [ 0.0553914378, 0.0035844185, 0.1886955163, 0.0143527498, -0.6774752597, -0.0461975518, -0.0732156525, -0.0173250680, 0.6259044612, 0.0423423954, 0.3167578223, 0.0213194562 ] + - [ 0.1087033090, 0.0038582967, -0.6748273976, -0.0250437643, -0.1792285427, -0.0051601274, 0.6925634793, 0.1210956685, 0.0646367956, 0.0001206023, 0.0388903539, 0.0011298899 ] + band: + - # 1 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.69648233625314, -0.00000000000000 ] + - [ -0.05550591108538, 0.00039150005354 ] + - [ -0.10870051897501, 0.00393611791280 ] + - # atom 2 + - [ -0.69469414133404, -0.04987679529390 ] + - [ 0.05539143780156, 0.00358441850042 ] + - [ 0.10870330904097, 0.00385829667137 ] + - # 2 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.09038138073589, 0.00000000000000 ] + - [ -0.18923888227864, -0.00080295439415 ] + - [ 0.67488824594626, -0.02334656715709 ] + - # atom 2 + - [ -0.09014932958771, -0.00647243065717 ] + - [ 0.18869551630935, 0.01435274979148 ] + - [ -0.67482739762428, -0.02504376429539 ] + - # 3 + frequency: 530.2940797722 + eigenvector: + - # atom 1 + - [ 0.08211918961878, 0.00000000000000 ] + - [ 0.67904418390796, -0.00243671115178 ] + - [ 0.17913790875056, -0.00768811318656 ] + - # atom 2 + - [ -0.08190835136777, -0.00588075504162 ] + - [ -0.67747525967353, -0.04619755178303 ] + - [ -0.17922854270647, -0.00516012744106 ] + - # 4 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.00556564541497, 0.00000000000000 ] + - [ -0.07426836411601, -0.01203743537188 ] + - [ 0.69945730150895, 0.07118860300732 ] + - # atom 2 + - [ 0.00555135580799, 0.00039856941460 ] + - [ -0.07321565254947, -0.01732506798129 ] + - [ 0.69256347933685, 0.12109566846569 ] + - # 5 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ 0.31980118364422, 0.00000000000000 ] + - [ 0.62732971463262, -0.00258885912275 ] + - [ 0.06447947940493, -0.00450850560919 ] + - # atom 2 + - [ 0.31898010488608, 0.02290174113701 ] + - [ 0.62590446124122, 0.04234239543223 ] + - [ 0.06463679557533, 0.00012060228621 ] + - # 6 + frequency: 1174.7341919660 + eigenvector: + - # atom 1 + - [ -0.63063160920689, 0.00000000000000 ] + - [ 0.31747129539902, -0.00141907937323 ] + - [ 0.03887141843143, -0.00165804392469 ] + - # atom 2 + - [ -0.62901248380958, -0.04516106445353 ] + - [ 0.31675782227828, 0.02131945623419 ] + - [ 0.03889035393603, 0.00112988993169 ] + +- q-position: [ 0.8333333, 0.6666667, 0.1666667 ] + dynamical_matrix: + - [ -0.0794119373, 0.0000000000, -0.7023334139, 0.0000000000, 0.0205309523, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ 0.0105321591, -0.0000000000, -0.0218491831, 0.0000000000, -0.7066906585, -0.0000000000, -0.1210953336, -0.0000000000, 0.0000000000, -0.0000000000, -0.6966605487, -0.0000000000 ] + - [ 0.7025544946, 0.0000000000, -0.0790594016, -0.0000000000, 0.0129148432, 0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + - [ 0.0794119373, -0.0000000000, 0.7023334139, -0.0000000000, -0.0205309523, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, -0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0105321591, 0.0000000000, 0.0218491831, -0.0000000000, 0.7066906585, -0.0000000000, -0.1210953336, 0.0000000000, -0.0000000000, 0.0000000000, -0.6966605487, 0.0000000000 ] + - [ -0.7025544946, 0.0000000000, 0.0790594016, -0.0000000000, -0.0129148432, -0.0000000000, -0.6966605487, 0.0000000000, -0.0000000000, 0.0000000000, 0.1210953336, -0.0000000000 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.07941193731878, 0.00000000000000 ] + - [ 0.01053215913167, -0.00000000000029 ] + - [ 0.70255449456630, 0.00000000000087 ] + - # atom 2 + - [ 0.07941193731878, -0.00000000000012 ] + - [ -0.01053215913167, 0.00000000000031 ] + - [ -0.70255449456630, 0.00000000000023 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70233341385043, 0.00000000000000 ] + - [ -0.02184918306157, 0.00000000000001 ] + - [ -0.07905940164679, -0.00000000000009 ] + - # atom 2 + - [ 0.70233341385043, -0.00000000000110 ] + - [ 0.02184918306157, -0.00000000000005 ] + - [ 0.07905940164679, -0.00000000000003 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.02053095225469, 0.00000000000000 ] + - [ -0.70669065850878, -0.00000000000063 ] + - [ 0.01291484324134, 0.00000000000032 ] + - # atom 2 + - [ -0.02053095225469, 0.00000000000003 ] + - [ 0.70669065850878, -0.00000000000048 ] + - [ -0.01291484324134, -0.00000000000030 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.12109533364603, -0.00000000000009 ] + - [ -0.69666054873888, 0.00000000000002 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.12109533364603, 0.00000000000010 ] + - [ -0.69666054873888, 0.00000000000112 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70710678118655, -0.00000000000111 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, -0.00000000000040 ] + - [ 0.12109533364603, -0.00000000000002 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69666054873888, 0.00000000000069 ] + - [ 0.12109533364603, -0.00000000000021 ] + +- q-position: [ 0.8333333, 0.6666667, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.0119198905, -0.1620760969, 0.4229859323, -0.5428371359, 0.0000000000, 0.0000000000, 0.1681711664, -0.3654728857, 0.0000000000, 0.0000000000, 0.2737911903, 0.5130169712 ] + - [ 0.6756446241, 0.1307424835, -0.0976122822, -0.1299330110, -0.0000000000, 0.0000000000, 0.4665775314, 0.3470640226, 0.0000000000, 0.0000000000, 0.3864242067, -0.1119299059 ] + - [ -0.0000000000, -0.0000000000, -0.0000000000, -0.0000000000, 0.5000000000, -0.5000000000, 0.0000000000, -0.0000000000, -0.5000000000, 0.5000000000, 0.0000000000, 0.0000000000 ] + - [ 0.1230337426, 0.1061764718, 0.0847475988, 0.6829400409, -0.0000000000, 0.0000000000, -0.1395133837, -0.3773433280, 0.0000000000, -0.0000000000, 0.5563573865, 0.1691581719 ] + - [ -0.5702017920, 0.3853039987, 0.1608988198, 0.0228542065, -0.0000000000, 0.0000000000, 0.5753314603, -0.0845088125, 0.0000000000, -0.0000000000, 0.1940967815, -0.3523895725 ] + band: + - # 1 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.01191989045819, -0.16207609692165 ] + - [ 0.67564462406632, 0.13074248348717 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.12303374257537, 0.10617647182775 ] + - [ -0.57020179201308, 0.38530399868568 ] + - # 2 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.42298593232329, -0.54283713586554 ] + - [ -0.09761228221932, -0.12993301097807 ] + - # atom 2 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.08474759875702, 0.68294004094285 ] + - [ 0.16089881984692, 0.02285420647846 ] + - # 3 + frequency: 789.2747223276 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.50000000000079, -0.49999999999921 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 4 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.16817116635802, -0.36547288572548 ] + - [ 0.46657753142144, 0.34706402259230 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.13951338370391, -0.37734332796833 ] + - [ 0.57533146029841, -0.08450881253558 ] + - # 5 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.50000000000079, 0.49999999999921 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1018.9492850530 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.27379119031881, 0.51301697117063 ] + - [ 0.38642420674086, -0.11192990592073 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.55635738648184, 0.16915817187584 ] + - [ 0.19409678150752, -0.35238957249491 ] + +- q-position: [ 0.8333333, 0.6666667, 0.5000000 ] + dynamical_matrix: + - [ -0.0148090545, 0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000 ] + - [ 0.0179605861, -0.1812121500, -0.6688254429, 0.0327572898, -0.1357617519, 0.0027942175, 0.1942578842, 0.0036398862, 0.6798752109, -0.0045081417, 0.0000000000, 0.0000000000 ] + - [ -0.4365381067, 0.5254091238, -0.1506443094, -0.0949769588, -0.0399970945, -0.0081015946, 0.6798704886, -0.0051715050, -0.1941863766, 0.0064051115, -0.0000000000, -0.0000000000 ] + - [ 0.0000000000, -0.0148090545, -0.0000000000, -0.1410147377, 0.0000000000, 0.6927449283, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812 ] + - [ 0.1812121500, 0.0179605861, -0.0327572898, -0.6688254429, -0.0027942175, -0.1357617519, 0.0036398862, -0.1942578842, -0.0045081417, -0.6798752109, 0.0000000000, 0.0000000000 ] + - [ -0.5254091238, -0.4365381067, 0.0949769588, -0.1506443094, 0.0081015946, -0.0399970945, -0.0051715050, -0.6798704886, 0.0064051115, 0.1941863766, 0.0000000000, 0.0000000000 ] + band: + - # 1 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.01480905452857, 0.00000000000000 ] + - [ 0.01796058605244, -0.18121215002064 ] + - [ -0.43653810665183, 0.52540912380577 ] + - # atom 2 + - [ 0.00000000000000, -0.01480905452857 ] + - [ 0.18121215002064, 0.01796058605244 ] + - [ -0.52540912380577, -0.43653810665183 ] + - # 2 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ -0.14101473766073, 0.00000000000000 ] + - [ -0.66882544290349, 0.03275728975493 ] + - [ -0.15064430938648, -0.09497695881005 ] + - # atom 2 + - [ -0.00000000000000, -0.14101473766073 ] + - [ -0.03275728975493, -0.66882544290349 ] + - [ 0.09497695881005, -0.15064430938648 ] + - # 3 + frequency: 686.2529546263 + eigenvector: + - # atom 1 + - [ 0.69274492828634, 0.00000000000000 ] + - [ -0.13576175188505, 0.00279421751259 ] + - [ -0.03999709454671, -0.00810159459420 ] + - # atom 2 + - [ 0.00000000000000, 0.69274492828634 ] + - [ -0.00279421751259, -0.13576175188505 ] + - [ 0.00810159459420, -0.03999709454671 ] + - # 4 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.19425788415803, 0.00363988623126 ] + - [ 0.67987048855418, -0.00517150498114 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00363988623126, -0.19425788415803 ] + - [ -0.00517150498114, -0.67987048855418 ] + - # 5 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.67987521085057, -0.00450814169741 ] + - [ -0.19418637664807, 0.00640511152343 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00450814169741, -0.67987521085057 ] + - [ 0.00640511152343, 0.19418637664807 ] + - # 6 + frequency: 1090.9945531862 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000000, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.6666667, 0.6666667 ] + dynamical_matrix: + - [ 0.0028256597, 0.0000000000, -0.5579148296, 0.0000000000, -0.4344226727, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0960312765, -0.0307914561, -0.4286362745, -0.0377494565, 0.5498589216, 0.0482801123, -0.2585621152, -0.0239505017, 0.0000000000, 0.0000000000, -0.6516620251, 0.0889303721 ] + - [ 0.6922568484, 0.1029677215, -0.0596014000, 0.0049637446, 0.0810468455, -0.0057050313, -0.6560821319, 0.0461328757, -0.0000000000, 0.0000000000, 0.2482093571, -0.0762896389 ] + - [ 0.0002023524, 0.0028184049, -0.0399536389, -0.5564824020, -0.0311100650, -0.4333073072, -0.0000000000, 0.0000000000, -0.0506376377, -0.7052913084, 0.0000000000, 0.0000000000 ] + - [ 0.0238353666, -0.0979897706, 0.0069568492, -0.4302390958, -0.0087794190, 0.5519046337, -0.0053727472, 0.2596134194, 0.0000000000, 0.0000000000, 0.1353691501, 0.6436203844 ] + - [ -0.0531291575, 0.6978532714, -0.0092192016, -0.0590929096, 0.0114943457, 0.0804302093, 0.0929980694, 0.6510939757, 0.0000000000, 0.0000000000, -0.0938686440, -0.2421088012 ] + band: + - # 1 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ 0.00282565971223, 0.00000000000000 ] + - [ -0.09603127652580, -0.03079145607859 ] + - [ 0.69225684838923, 0.10296772148005 ] + - # atom 2 + - [ 0.00020235236948, 0.00281840492618 ] + - [ 0.02383536660688, -0.09798977057495 ] + - [ -0.05312915750245, 0.69785327142004 ] + - # 2 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.55791482956628, 0.00000000000000 ] + - [ -0.42863627452139, -0.03774945652376 ] + - [ -0.05960140003875, 0.00496374455734 ] + - # atom 2 + - [ -0.03995363887571, -0.55648240204931 ] + - [ 0.00695684917384, -0.43023909579789 ] + - [ -0.00921920163345, -0.05909290962418 ] + - # 3 + frequency: 530.2940797718 + eigenvector: + - # atom 1 + - [ -0.43442267274765, 0.00000000000000 ] + - [ 0.54985892155562, 0.04828011229960 ] + - [ 0.08104684548082, -0.00570503132536 ] + - # atom 2 + - [ -0.03111006495359, -0.43330730718025 ] + - [ -0.00877941904337, 0.55190463366349 ] + - [ 0.01149434571769, 0.08043020925832 ] + - # 4 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ -0.25856211518688, -0.02395050169092 ] + - [ -0.65608213193295, 0.04613287566536 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00537274719237, 0.25961341939270 ] + - [ 0.09299806939365, 0.65109397566549 ] + - # 5 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.05063763765529, -0.70529130836321 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7341919661 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.65166202511986, 0.08893037206446 ] + - [ 0.24820935706439, -0.07628963892196 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.13536915005635, 0.64362038444401 ] + - [ -0.09386864403157, -0.24210880118004 ] + +- q-position: [ 0.8333333, 0.6666667, 0.8333333 ] + dynamical_matrix: + - [ 0.1840362171, 0.0000000000, 0.0703235101, 0.0000000000, 0.6791062323, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.6238105410, 0.0166323309, -0.2612783394, -0.0620935092, 0.1961073773, 0.0019226480, -0.0854099937, -0.0098052672, 0.0000000000, -0.0000000000, 0.7017892297, -0.0100432474 ] + - [ -0.2583602271, -0.0998220334, 0.5329660918, 0.3726657676, 0.0148247682, -0.0115391305, -0.7017548435, 0.0122118504, -0.0000000000, 0.0000000000, -0.0850561827, 0.0125082399 ] + - [ 0.0000000000, 0.1840362171, 0.0000000000, 0.0703235101, 0.0000000000, 0.6791062323, 0.0000000000, 0.0000000000, -0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000 ] + - [ -0.0166323309, -0.6238105410, 0.0620935092, -0.2612783394, -0.0019226480, 0.1961073773, -0.0098052672, 0.0854099937, 0.0000000000, 0.0000000000, -0.0100432474, -0.7017892297 ] + - [ 0.0998220334, -0.2583602271, -0.3726657676, 0.5329660918, 0.0115391305, 0.0148247682, 0.0122118504, 0.7017548435, 0.0000000000, 0.0000000000, 0.0125082399, 0.0850561827 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.18403621713012, 0.00000000000000 ] + - [ -0.62381054099466, 0.01663233086190 ] + - [ -0.25836022710823, -0.09982203337477 ] + - # atom 2 + - [ 0.00000000000010, 0.18403621713012 ] + - [ -0.01663233086222, -0.62381054099465 ] + - [ 0.09982203337464, -0.25836022710828 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.07032351011272, 0.00000000000000 ] + - [ -0.26127833937313, -0.06209350920679 ] + - [ 0.53296609182924, 0.37266576764508 ] + - # atom 2 + - [ 0.00000000000004, 0.07032351011272 ] + - [ 0.06209350920665, -0.26127833937316 ] + - [ -0.37266576764480, 0.53296609182944 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.67910623227140, 0.00000000000000 ] + - [ 0.19610737728949, 0.00192264804343 ] + - [ 0.01482476824239, -0.01153913054945 ] + - # atom 2 + - [ 0.00000000000036, 0.67910623227140 ] + - [ -0.00192264804333, 0.19610737728949 ] + - [ 0.01153913054946, 0.01482476824238 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.08540999369080, -0.00980526716050 ] + - [ -0.70175484353489, 0.01221185035020 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00980526716045, 0.08540999369081 ] + - [ 0.01221185035056, 0.70175484353488 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.00000000000037, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.70178922968033, -0.01004324740017 ] + - [ -0.08505618272678, 0.01250823993613 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.01004324740053, -0.70178922968032 ] + - [ 0.01250823993618, 0.08505618272678 ] + +- q-position: [ 0.8333333, 0.8333333, 0.0000000 ] + dynamical_matrix: + - [ 0.5634589196, -0.0000000000, 0.0322464827, 0.0000000000, 0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ -0.4230515917, 0.0000000000, -0.0561008037, 0.0000000000, 0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ 0.0595096348, 0.0000000000, -0.7041398044, 0.0000000000, -0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + - [ -0.5634589196, 0.0000000000, -0.0322464827, 0.0000000000, -0.4259978993, 0.0000000000, -0.0076402511, 0.0000000000, 0.6907374729, 0.0000000000, -0.1510740549, 0.0000000000 ] + - [ 0.4230515917, 0.0000000000, 0.0561008037, 0.0000000000, -0.5638085230, 0.0000000000, -0.1739696921, 0.0000000000, 0.1446019267, 0.0000000000, 0.6699438999, 0.0000000000 ] + - [ -0.0595096348, 0.0000000000, 0.7041398044, 0.0000000000, 0.0254113988, 0.0000000000, 0.6853292441, 0.0000000000, 0.0444075029, 0.0000000000, 0.1683799302, 0.0000000000 ] + band: + - # 1 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.56345891962305, -0.00000000000000 ] + - [ -0.42305159172662, 0.00000000000000 ] + - [ 0.05950963480646, 0.00000000000000 ] + - # atom 2 + - [ -0.56345891962305, 0.00000000000000 ] + - [ 0.42305159172662, 0.00000000000000 ] + - [ -0.05950963480646, 0.00000000000000 ] + - # 2 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.03224648272699, 0.00000000000000 ] + - [ -0.05610080368274, 0.00000000000000 ] + - [ -0.70413980442657, 0.00000000000000 ] + - # atom 2 + - [ -0.03224648272699, 0.00000000000000 ] + - [ 0.05610080368274, 0.00000000000000 ] + - [ 0.70413980442657, 0.00000000000000 ] + - # 3 + frequency: 333.5867489280 + eigenvector: + - # atom 1 + - [ 0.42599789934806, 0.00000000000000 ] + - [ 0.56380852296123, 0.00000000000000 ] + - [ -0.02541139876734, 0.00000000000000 ] + - # atom 2 + - [ -0.42599789934806, 0.00000000000000 ] + - [ -0.56380852296123, 0.00000000000000 ] + - [ 0.02541139876734, 0.00000000000000 ] + - # 4 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # atom 2 + - [ -0.00764025110686, 0.00000000000000 ] + - [ -0.17396969214647, 0.00000000000000 ] + - [ 0.68532924406995, 0.00000000000000 ] + - # 5 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # atom 2 + - [ 0.69073747291356, 0.00000000000000 ] + - [ 0.14460192667175, 0.00000000000000 ] + - [ 0.04440750292241, 0.00000000000000 ] + - # 6 + frequency: 1244.9626957283 + eigenvector: + - # atom 1 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + - # atom 2 + - [ -0.15107405493998, 0.00000000000000 ] + - [ 0.66994389990303, 0.00000000000000 ] + - [ 0.16837993023727, 0.00000000000000 ] + +- q-position: [ 0.8333333, 0.8333333, 0.1666667 ] + dynamical_matrix: + - [ 0.0560684439, 0.0000000000, 0.6107834378, 0.0000000000, 0.3518521305, 0.0000000000, -0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.0508935026, -0.0007030580, 0.3555283060, 0.0039485463, -0.6090549493, -0.0067422849, 0.3796680307, -0.0001054721, 0.0000000000, -0.0000000000, 0.5963814879, 0.0134646303 ] + - [ 0.7030400238, 0.0006415476, -0.0229699041, -0.0000906605, -0.0721573666, 0.0000551464, 0.5965198189, 0.0040349738, -0.0000000000, 0.0000000000, -0.3795015609, -0.0112423258 ] + - [ -0.0559244901, 0.0040151977, -0.6092152719, 0.0437396886, -0.3509487620, 0.0251969874, 0.0000000000, -0.0000000000, 0.7052913084, -0.0506376377, 0.0000000000, -0.0000000000 ] + - [ 0.0508131830, -0.0029433546, -0.3548982641, 0.0215218388, 0.6079740527, -0.0368909330, 0.3786856927, -0.0272941531, -0.0000000000, 0.0000000000, 0.5958145335, -0.0292782696 ] + - [ -0.7012809351, 0.0497065068, 0.0229174221, -0.0015545030, 0.0719681558, -0.0052223694, 0.5952772287, -0.0386936220, -0.0000000000, 0.0000000000, -0.3793322938, 0.0159635690 ] + band: + - # 1 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.05606844391132, 0.00000000000000 ] + - [ -0.05089350264158, -0.00070305804398 ] + - [ 0.70304002383381, 0.00064154763954 ] + - # atom 2 + - [ -0.05592449007171, 0.00401519773567 ] + - [ 0.05081318298696, -0.00294335462969 ] + - [ -0.70128093506082, 0.04970650677574 ] + - # 2 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.61078343779584, 0.00000000000000 ] + - [ 0.35552830602206, 0.00394854630758 ] + - [ -0.02296990409448, -0.00009066051586 ] + - # atom 2 + - [ -0.60921527190947, 0.04373968859025 ] + - [ -0.35489826409320, 0.02152183878044 ] + - [ 0.02291742206026, -0.00155450299151 ] + - # 3 + frequency: 530.2940797734 + eigenvector: + - # atom 1 + - [ 0.35185213046343, 0.00000000000000 ] + - [ -0.60905494932009, -0.00674228493205 ] + - [ -0.07215736656655, 0.00005514635844 ] + - # atom 2 + - [ -0.35094876197979, 0.02519698744914 ] + - [ 0.60797405270391, -0.03689093298069 ] + - [ 0.07196815579544, -0.00522236941849 ] + - # 4 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, -0.00000000000000 ] + - [ 0.37966803066523, -0.00010547214470 ] + - [ 0.59651981891044, 0.00403497378848 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.37868569267852, -0.02729415311332 ] + - [ 0.59527722867859, -0.03869362199578 ] + - # 5 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.70529130836319, -0.05063763765561 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1174.7341919654 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.59638148789043, 0.01346463025908 ] + - [ -0.37950156092511, -0.01124232578216 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.59581453346988, -0.02927826962926 ] + - [ -0.37933229377324, 0.01596356897183 ] + +- q-position: [ 0.8333333, 0.8333333, 0.3333333 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ 0.0092451825, 0.0018480995, 0.0000000000, 0.0000000000, 0.5634699436, -0.4270980377, -0.3508244422, 0.1283108962, 0.0000000000, 0.0000000000, 0.6002361551, 0.0132318852 ] + - [ 0.7068525686, -0.0164486288, -0.0000000000, 0.0000000000, -0.0060855918, 0.0072010030, 0.5785994028, -0.1602537233, 0.0000000000, 0.0000000000, 0.3715928897, 0.0382125586 ] + - [ 0.0000000000, 0.0000000000, 0.6123724357, -0.3535533906, 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, -0.6123724357, 0.3535533906, 0.0000000000, 0.0000000000 ] + - [ -0.0089306127, 0.0030220902, -0.0000000000, 0.0000000000, -0.2744302666, 0.6516127223, -0.2396674311, 0.2865327168, 0.0000000000, -0.0000000000, 0.5264357012, -0.2886589288 ] + - [ -0.6039279668, 0.3676712147, -0.0000000000, 0.0000000000, 0.0016697756, -0.0092790474, 0.4209549197, -0.4280834968, 0.0000000000, -0.0000000000, 0.3409151617, -0.1527033983 ] + band: + - # 1 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00924518253414, 0.00184809949630 ] + - [ 0.70685256860257, -0.01644862876088 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00893061268534, 0.00302209015454 ] + - [ -0.60392796675986, 0.36767121466531 ] + - # 2 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ 0.61237243569598, -0.35355339059295 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # 3 + frequency: 686.2529546268 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.56346994360799, -0.42709803766650 ] + - [ -0.00608559178909, 0.00720100301447 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.27443026660059, 0.65161272232952 ] + - [ 0.00166977557918, -0.00927904743780 ] + - # 4 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.35082444216081, 0.12831089619093 ] + - [ 0.57859940275270, -0.16025372331231 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.23966743108445, 0.28653271676397 ] + - [ 0.42095491974241, -0.42808349681563 ] + - # 5 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.61237243569598, 0.35355339059295 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1090.9945531859 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.60023615512150, 0.01323188520934 ] + - [ 0.37159288967979, 0.03821255864487 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.52643570120994, -0.28865892882923 ] + - [ 0.34091516165088, -0.15270339830966 ] + +- q-position: [ 0.8333333, 0.8333333, 0.5000000 ] + dynamical_matrix: + - [ 0.0000000000, 0.0000000000, 0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000, -0.7071067812, 0.0000000000, 0.0000000000, 0.0000000000 ] + - [ -0.1426704003, 0.0023786237, -0.6924301874, 0.0134139703, 0.0000000000, -0.0000000000, 0.3605894168, -0.0715833666, -0.0000000000, 0.0000000000, 0.6038743029, -0.0136718856 ] + - [ -0.6925591367, 0.0011581205, 0.1426888639, -0.0006237684, -0.0000000000, 0.0000000000, -0.5967280214, 0.0936309918, 0.0000000000, -0.0000000000, 0.3675684875, 0.0065048333 ] + - [ 0.0000000000, 0.0000000000, -0.0000000000, 0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, -0.0000000000, -0.1830127019, 0.6830127019, 0.0000000000, -0.0000000000 ] + - [ 0.0346282427, -0.1384246574, 0.1662572196, -0.6723079919, -0.0000000000, 0.0000000000, 0.0241831860, -0.3668297689, 0.0000000000, -0.0000000000, 0.1430881430, -0.5868363294 ] + - [ 0.1781288360, -0.6692605000, -0.0363280815, 0.1379883019, 0.0000000000, -0.0000000000, -0.0640039835, 0.6006284910, 0.0000000000, -0.0000000000, 0.1014169115, -0.3533603203 ] + band: + - # 1 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.14267040028454, 0.00237862373192 ] + - [ -0.69255913667266, 0.00115812046559 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.03462824267221, -0.13842465740483 ] + - [ 0.17812883596227, -0.66926049997779 ] + - # 2 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.69243018740727, 0.01341397028960 ] + - [ 0.14268886390028, -0.00062376843330 ] + - # atom 2 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.16625721956841, -0.67230799190042 ] + - [ -0.03632808146194, 0.13798830191543 ] + - # 3 + frequency: 644.4401121934 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 4 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.36058941676751, -0.07158336663590 ] + - [ -0.59672802138680, 0.09363099181435 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.02418318595512, -0.36682976894020 ] + - [ -0.06400398354608, 0.60062849102134 ] + - # 5 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ -0.70710678118655, 0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.18301270189150, 0.68301270189241 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - # 6 + frequency: 1116.2030167543 + eigenvector: + - # atom 1 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.60387430288105, -0.01367188561464 ] + - [ 0.36756848750547, 0.00650483332655 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.14308814302376, -0.58683632936480 ] + - [ 0.10141691145139, -0.35336032026152 ] + +- q-position: [ 0.8333333, 0.8333333, 0.6666667 ] + dynamical_matrix: + - [ -0.4699777215, 0.0000000000, 0.1784434554, 0.0000000000, -0.4972714294, 0.0000000000, -0.0000000000, 0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.4508926248, 0.0242640891, 0.2031022309, 0.0762190514, 0.4990267643, 0.0044185317, 0.1574259520, 0.0086746636, 0.0000000000, 0.0000000000, -0.6892183320, 0.0109503729 ] + - [ -0.2324247483, -0.1456254528, -0.4602652712, -0.4574428416, 0.0545036908, -0.0265186416, 0.6892206459, -0.0108037539, -0.0000000000, -0.0000000000, 0.1570738199, -0.0136380084 ] + - [ -0.0000000000, -0.4699777215, 0.0000000000, 0.1784434554, -0.0000000000, -0.4972714294, 0.0000000000, -0.0000000000, -0.0000000000, -0.7071067812, 0.0000000000, -0.0000000000 ] + - [ -0.0242640891, -0.4508926248, -0.0762190514, 0.2031022309, -0.0044185317, 0.4990267643, 0.0086746636, -0.1574259520, 0.0000000000, 0.0000000000, 0.0109503729, 0.6892183320 ] + - [ 0.1456254528, -0.2324247483, 0.4574428416, -0.4602652712, 0.0265186416, 0.0545036908, -0.0108037539, -0.6892206459, 0.0000000000, 0.0000000000, -0.0136380084, -0.1570738199 ] + band: + - # 1 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.46997772152820, 0.00000000000000 ] + - [ -0.45089262482615, 0.02426408911549 ] + - [ -0.23242474827368, -0.14562545283659 ] + - # atom 2 + - [ -0.00000000000025, -0.46997772152820 ] + - [ -0.02426408911573, -0.45089262482613 ] + - [ 0.14562545283647, -0.23242474827375 ] + - # 2 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ 0.17844345543516, 0.00000000000000 ] + - [ 0.20310223090575, 0.07621905139917 ] + - [ -0.46026527117638, -0.45744284163839 ] + - # atom 2 + - [ 0.00000000000009, 0.17844345543516 ] + - [ -0.07621905139906, 0.20310223090579 ] + - [ 0.45744284163815, -0.46026527117662 ] + - # 3 + frequency: 455.6879734002 + eigenvector: + - # atom 1 + - [ -0.49727142938190, 0.00000000000000 ] + - [ 0.49902676425132, 0.00441853172005 ] + - [ 0.05450369076824, -0.02651864158328 ] + - # atom 2 + - [ -0.00000000000026, -0.49727142938190 ] + - [ -0.00441853171979, 0.49902676425132 ] + - [ 0.02651864158331, 0.05450369076823 ] + - # 4 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ 0.15742595203656, 0.00867466356609 ] + - [ 0.68922064590312, -0.01080375389812 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.00867466356601, -0.15742595203656 ] + - [ -0.01080375389849, -0.68922064590311 ] + - # 5 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.00000000000000, -0.00000000000000 ] + - # atom 2 + - [ -0.00000000000037, -0.70710678118655 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1205.6370530611 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.68921833200377, 0.01095037293128 ] + - [ 0.15707381987635, -0.01363800836094 ] + - # atom 2 + - [ 0.00000000000000, -0.00000000000000 ] + - [ 0.01095037293164, 0.68921833200377 ] + - [ -0.01363800836102, -0.15707381987634 ] + +- q-position: [ 0.8333333, 0.8333333, 0.8333333 ] + dynamical_matrix: + - [ 0.0590533721, -0.0000000000, 0.6880449318, 0.0000000000, -0.1520094442, 0.0000000000, 0.0000000000, -0.0000000000, 0.7071067812, 0.0000000000, -0.0000000000, 0.0000000000 ] + - [ -0.2519600606, -0.0034930350, -0.1218355192, -0.0001415893, -0.6493504611, -0.0019978711, -0.0596337934, 0.0122451943, 0.0000000000, -0.0000000000, -0.7036590634, -0.0340262899 ] + - [ -0.6571744472, 0.0337397659, 0.1082240298, -0.0061495914, 0.2345553478, -0.0147276918, -0.7042883198, -0.0164872230, -0.0000000000, 0.0000000000, 0.0586029485, 0.0164872230 ] + - [ 0.0011358519, 0.0590424474, 0.0132340816, 0.6879176457, -0.0029237994, -0.1519813229, 0.0000000000, 0.0000000000, -0.0136007234, -0.7069759687, 0.0000000000, 0.0000000000 ] + - [ -0.0013538935, -0.2519806350, -0.0022018612, -0.1218157033, -0.0104923180, -0.6492687610, 0.0133899449, 0.0593872332, 0.0000000000, 0.0000000000, -0.0204855862, 0.7041833615 ] + - [ -0.0463738327, -0.6564039103, 0.0082300702, 0.1080857255, 0.0192364816, 0.2342286786, -0.0029376607, 0.7044751493, 0.0000000000, 0.0000000000, 0.0153569846, -0.0589092278 ] + band: + - # 1 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.05905337210312, -0.00000000000000 ] + - [ -0.25196006064217, -0.00349303499455 ] + - [ -0.65717444715194, 0.03373976587825 ] + - # atom 2 + - [ 0.00113585190018, 0.05904244741887 ] + - [ -0.00135389353400, -0.25198063501900 ] + - [ -0.04637383268400, -0.65640391028175 ] + - # 2 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ 0.68804493175726, 0.00000000000000 ] + - [ -0.12183551915407, -0.00014158926839 ] + - [ 0.10822402983559, -0.00614959138765 ] + - # atom 2 + - [ 0.01323408156571, 0.68791764565387 ] + - [ -0.00220186120411, -0.12181570334855 ] + - [ 0.00823007016835, 0.10808572548266 ] + - # 3 + frequency: 286.1955289702 + eigenvector: + - # atom 1 + - [ -0.15200944420135, 0.00000000000000 ] + - [ -0.64935046106380, -0.00199787108891 ] + - [ 0.23455534783202, -0.01472769175185 ] + - # atom 2 + - [ -0.00292379943586, -0.15198132294221 ] + - [ -0.01049231795401, -0.64926876102013 ] + - [ 0.01923648155787, 0.23422867859895 ] + - # 4 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.05963379338575, 0.01224519434429 ] + - [ -0.70428831978007, -0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.01338994493587, 0.05938723324687 ] + - [ -0.00293766073631, 0.70447514934971 ] + - # 5 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ 0.70710678118655, 0.00000000000000 ] + - [ 0.00000000000000, -0.00000000000000 ] + - [ -0.00000000000000, 0.00000000000000 ] + - # atom 2 + - [ -0.01360072342076, -0.70697596870221 ] + - [ 0.00000000000000, 0.00000000000000 ] + - [ 0.00000000000000, 0.00000000000000 ] + - # 6 + frequency: 1256.7037646211 + eigenvector: + - # atom 1 + - [ -0.00000000000000, 0.00000000000000 ] + - [ -0.70365906339583, -0.03402628987715 ] + - [ 0.05860294851663, 0.01648722303060 ] + - # atom 2 + - [ 0.00000000000000, 0.00000000000000 ] + - [ -0.02048558623518, 0.70418336153199 ] + - [ 0.01535698464189, -0.05890922780696 ] + diff --git a/4_epw/displacements/sc_size.conf b/4_epw/displacements/sc_size.conf new file mode 100644 index 0000000000000000000000000000000000000000..162a51774b8c5be3e2a754c7e8473b82a78c33f3 --- /dev/null +++ b/4_epw/displacements/sc_size.conf @@ -0,0 +1,2 @@ +QPOINTS = 0.0 0.0 0.0 0.0 0.0 0.166666666667 0.0 0.0 0.333333333333 0.0 0.0 0.5 0.0 0.0 0.666666666667 0.0 0.0 0.833333333333 0.0 0.166666666667 0.0 0.0 0.166666666667 0.166666666667 0.0 0.166666666667 0.333333333333 0.0 0.166666666667 0.5 0.0 0.166666666667 0.666666666667 0.0 0.166666666667 0.833333333333 0.0 0.333333333333 0.0 0.0 0.333333333333 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0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/4_epw/displacements/scf_0/nscf.in b/4_epw/displacements/scf_0/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..9697803ea30d052b2b4840114032c8a9aafb0a89 --- /dev/null +++ b/4_epw/displacements/scf_0/nscf.in @@ -0,0 +1,261 @@ +&CONTROL + calculation = 'nscf' + verbosity = 'high' + tstress = .false. + tprnfor = .true. + outdir = './tmp/' + prefix = 'scf' + pseudo_dir = '/home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/' +/ +&SYSTEM + ibrav = 0 + nbnd = 4 + ecutwfc = 60 + nosym = .true. + noinv = .true. + ntyp = 1 + nat = 2 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS crystal +216 + 0.000000000000 0.000000000000 0.000000000000 4.62962963e-03 + 0.000000000000 0.000000000000 0.166666666667 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4.62962963e-03 + 0.833333333333 0.833333333333 0.000000000000 4.62962963e-03 + 0.833333333333 0.833333333333 0.166666666667 4.62962963e-03 + 0.833333333333 0.833333333333 0.333333333333 4.62962963e-03 + 0.833333333333 0.833333333333 0.500000000000 4.62962963e-03 + 0.833333333333 0.833333333333 0.666666666667 4.62962963e-03 + 0.833333333333 0.833333333333 0.833333333333 4.62962963e-03 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 -0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/4_epw/displacements/scf_0/nscf.out b/4_epw/displacements/scf_0/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..1cf9586dc1e1db0175c7495bb5d33d95c4da92e0 --- /dev/null +++ b/4_epw/displacements/scf_0/nscf.out @@ -0,0 +1,2818 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:19:22 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 2925 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in +Warning: card &IONS ignored +Warning: card / ignored +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/scf.save/ + Atomic positions from file used, from input discarded + + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 16 613 613 129 + Max 48 48 18 615 615 130 + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593 + k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593 + k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593 + k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593 + k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593 + k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593 + k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593 + k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593 + k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593 + k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593 + k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593 + k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593 + k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593 + k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593 + k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593 + k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593 + k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593 + k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593 + k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593 + k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593 + k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593 + k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593 + k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593 + k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593 + k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593 + k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 + k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593 + k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593 + k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593 + k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593 + k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593 + k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593 + k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593 + k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593 + k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593 + k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593 + k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593 + k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593 + k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593 + k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593 + k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593 + k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593 + k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593 + k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593 + k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593 + k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593 + k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593 + k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593 + k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593 + k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593 + k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593 + k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593 + k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593 + k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593 + k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593 + k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593 + k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593 + k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593 + k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593 + k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593 + k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593 + k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593 + k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593 + k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593 + k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593 + k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593 + k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593 + k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593 + k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593 + k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593 + k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593 + k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593 + k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593 + k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593 + k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593 + k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593 + k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593 + k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593 + k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593 + k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593 + k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593 + k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593 + k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.00 MB + + Dynamical RAM for wfc (w. buffer): 0.00 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.01 MB + + Dynamical RAM for hpsi: 0.01 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 0.58 MB + + Estimated max dynamical RAM per process > 0.60 MB + + Estimated total dynamical RAM > 4.82 MB + + The potential is recalculated from file : + ./tmp/scf.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 2 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 3 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 4 of 216 + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 5 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 6 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 7 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 8 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 9 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 10 of 216 + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 11 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 12 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 13 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 14 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 15 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 16 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 17 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 18 of 216 + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 19 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 20 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 21 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 22 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 23 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 24 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 25 of 216 + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 26 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 27 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 28 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 29 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 30 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 31 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 32 of 216 + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 33 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 34 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 35 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 36 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 37 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 38 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 39 of 216 + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 40 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 41 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 42 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 43 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 44 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 45 of 216 + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 46 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 47 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 48 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 49 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 50 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 51 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 52 of 216 + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 53 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 54 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 55 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 56 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 57 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 58 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 59 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 60 of 216 + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 61 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 62 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 63 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 64 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 65 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 66 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 67 of 216 + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 68 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 69 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 70 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 71 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 72 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 73 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 74 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 75 of 216 + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 76 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 77 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 78 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 79 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 80 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 81 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 82 of 216 + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 83 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 84 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 85 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 86 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 87 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 88 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 89 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 90 of 216 + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 91 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 92 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 93 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 94 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 95 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 96 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 97 of 216 + total cpu time spent up to now is 1.4 secs + + Computing kpt #: 98 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 99 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 100 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 101 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 102 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 103 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 104 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 105 of 216 + total cpu time spent up to now is 1.5 secs + + Computing kpt #: 106 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 107 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 108 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 109 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 110 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 111 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 112 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 113 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 114 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 115 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 116 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 117 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 118 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 119 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 120 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 121 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 122 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 123 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 124 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 125 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 126 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 127 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 128 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 129 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 130 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 131 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 132 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 133 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 134 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 135 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 136 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 137 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 138 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 139 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 140 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 141 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 142 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 143 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 144 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 145 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 146 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 147 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 148 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 149 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 150 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 151 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 152 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 153 of 216 + total cpu time spent up to now is 2.1 secs + + Computing kpt #: 154 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 155 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 156 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 157 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 158 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 159 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 160 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 161 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 162 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 163 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 164 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 165 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 166 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 167 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 168 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 169 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 170 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 171 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 172 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 173 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 174 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 175 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 176 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 177 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 178 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 179 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 180 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 181 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 182 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 183 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 184 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 185 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 186 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 187 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 188 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 189 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 190 of 216 + total cpu time spent up to now is 2.6 secs + + Computing kpt #: 191 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 192 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 193 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 194 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 195 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 196 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 197 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 198 of 216 + total cpu time spent up to now is 2.7 secs + + Computing kpt #: 199 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 200 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 201 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 202 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 203 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 204 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 205 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 206 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 207 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 208 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 209 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 210 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 211 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 212 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 213 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 214 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 215 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 216 of 216 + total cpu time spent up to now is 3.0 secs + + ethr = 1.00E-13, avg # of iterations = 30.8 + + total cpu time spent up to now is 3.0 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3647 13.3647 13.3647 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.1785 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.7071 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.9428 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 1.1785 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 1.1785 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3647 + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.01s CPU 0.01s WALL ( 1 calls) + electrons : 1.99s CPU 2.93s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.10s CPU 0.15s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.99s CPU 2.92s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 216 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 216 calls) + cegterg : 1.86s CPU 2.73s WALL ( 444 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.12s CPU 0.18s WALL ( 6878 calls) + cegterg:over : 0.11s CPU 0.17s WALL ( 6662 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 6662 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 6395 calls) + h_psi : 1.51s CPU 2.22s WALL ( 7322 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6662 calls) + + Called by h_psi: + h_psi:calbec : 0.10s CPU 0.15s WALL ( 7322 calls) + vloc_psi : 1.32s CPU 1.93s WALL ( 7322 calls) + add_vuspsi : 0.03s CPU 0.04s WALL ( 7322 calls) + + General routines + calbec : 0.08s CPU 0.12s WALL ( 7322 calls) + fft : 0.00s CPU 0.01s WALL ( 11 calls) + fftw : 1.18s CPU 1.73s WALL ( 56550 calls) + davcio : 0.01s CPU 0.01s WALL ( 432 calls) + + Parallel routines + + PWSCF : 2.08s CPU 3.06s WALL + + + This run was terminated on: 21:19:25 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/displacements/scf_0/omega_arr_list.jld2 b/4_epw/displacements/scf_0/omega_arr_list.jld2 new file mode 100644 index 0000000000000000000000000000000000000000..1f2b0fd1ca187d7fb4bddbc31876c6e2bfc8f6d5 Binary files /dev/null and b/4_epw/displacements/scf_0/omega_arr_list.jld2 differ diff --git a/4_epw/displacements/scf_0/scf.in b/4_epw/displacements/scf_0/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..181535c3cbc62bc862903ecab4570cb20027a605 --- /dev/null +++ b/4_epw/displacements/scf_0/scf.in @@ -0,0 +1,44 @@ +&CONTROL + calculation = 'scf' + verbosity = 'high' + tstress = .false. + tprnfor = .true. + outdir = './tmp/' + prefix = 'scf' + pseudo_dir = '/home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 60 + nosym = .true. + noinv = .true. + ntyp = 1 + nat = 2 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ +&IONS +/ +&CELL +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS automatic +6 6 6 0 0 0 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 -0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/4_epw/displacements/scf_0/scf.out b/4_epw/displacements/scf_0/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..54fda4fee1c307100fb1cc74efbc68b50e97bd85 --- /dev/null +++ b/4_epw/displacements/scf_0/scf.out @@ -0,0 +1,2373 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:19:13 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 2925 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in +Warning: card &CELL ignored +Warning: card / ignored + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 47 47 15 613 613 117 + Max 48 48 16 615 615 121 + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-13 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + /home/apolyukhin/Development/epc_ml/example/diamond/4_epw/../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 5) = ( -0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 6) = ( -0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.0092593 + k( 11) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 12) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.0092593 + k( 17) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.0092593 + k( 18) = ( 0.1178511 -0.3535534 0.3535534), wk = 0.0092593 + k( 19) = ( -0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 20) = ( -0.2357023 0.4714045 -0.4714045), wk = 0.0092593 + k( 21) = ( -0.1178511 0.5892557 -0.5892557), wk = 0.0092593 + k( 22) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( -0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( -0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( -0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 26) = ( -0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 27) = ( -0.0000000 0.4714045 -0.4714045), wk = 0.0092593 + k( 28) = ( -0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( -0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( -0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( -0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 32) = ( 0.0000000 0.2357023 -0.2357023), wk = 0.0092593 + k( 33) = ( 0.1178511 0.3535534 -0.3535534), wk = 0.0092593 + k( 34) = ( -0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( -0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( -0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( -0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 41) = ( -0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 42) = ( -0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( -0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 47) = ( -0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 48) = ( -0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.0092593 + k( 53) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.0092593 + k( 54) = ( 0.0000000 -0.2357023 0.4714045), wk = 0.0092593 + k( 55) = ( -0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 56) = ( -0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 57) = ( -0.2357023 0.7071068 -0.4714045), wk = 0.0092593 + k( 58) = ( -0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( -0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( -0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( -0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 62) = ( -0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 63) = ( -0.1178511 0.5892557 -0.3535534), wk = 0.0092593 + k( 64) = ( -0.7071068 0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( -0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( -0.4714045 0.2357023 -0.0000000), wk = 0.0092593 + k( 67) = ( -0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 68) = ( -0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 69) = ( 0.0000000 0.4714045 -0.2357023), wk = 0.0092593 + k( 70) = ( -0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( -0.4714045 -0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( -0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( -0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 77) = ( -0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 78) = ( -0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( -0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 83) = ( -0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 84) = ( -0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( -0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 89) = ( -0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 90) = ( -0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 91) = ( -0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 92) = ( -0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 93) = ( -0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 94) = ( -0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( -0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( -0.7071068 0.4714045 -0.0000000), wk = 0.0092593 + k( 97) = ( -0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 98) = ( -0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 99) = ( -0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 100) = ( -0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( -0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( -0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( -0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 104) = ( -0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 105) = ( -0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 106) = ( -0.7071068 -0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( -0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( -0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( 0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 110) = ( 0.4714045 -0.2357023 -0.4714045), wk = 0.0092593 + k( 111) = ( 0.5892557 -0.1178511 -0.5892557), wk = 0.0092593 + k( 112) = ( 0.0000000 -0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 115) = ( 0.4714045 -0.4714045 -0.2357023), wk = 0.0092593 + k( 116) = ( 0.5892557 -0.3535534 -0.3535534), wk = 0.0092593 + k( 117) = ( 0.7071068 -0.2357023 -0.4714045), wk = 0.0092593 + k( 118) = ( 0.1178511 -0.8249579 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 -0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 -0.5892557 -0.1178511), wk = 0.0092593 + k( 121) = ( 0.5892557 -0.5892557 -0.1178511), wk = 0.0092593 + k( 122) = ( 0.7071068 -0.4714045 -0.2357023), wk = 0.0092593 + k( 123) = ( 0.8249579 -0.3535534 -0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 -0.9428090 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 -0.8249579 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 -0.7071068 -0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 -0.8249579), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 -0.9428090), wk = 0.0092593 + k( 130) = ( -0.3535534 -0.3535534 -0.3535534), wk = 0.0092593 + k( 131) = ( -0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 132) = ( -0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 -0.5892557), wk = 0.0092593 + k( 134) = ( 0.2357023 0.0000000 -0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 -0.8249579), wk = 0.0092593 + k( 136) = ( -0.2357023 -0.4714045 -0.2357023), wk = 0.0092593 + k( 137) = ( -0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 138) = ( -0.0000000 -0.2357023 -0.4714045), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 -0.4714045), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 -0.5892557), wk = 0.0092593 + k( 141) = ( 0.4714045 -0.0000000 -0.7071068), wk = 0.0092593 + k( 142) = ( -0.1178511 -0.5892557 -0.1178511), wk = 0.0092593 + k( 143) = ( 0.0000000 -0.4714045 -0.2357023), wk = 0.0092593 + k( 144) = ( 0.1178511 -0.3535534 -0.3535534), wk = 0.0092593 + k( 145) = ( 0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 146) = ( 0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 147) = ( 0.4714045 -0.0000000 -0.4714045), wk = 0.0092593 + k( 148) = ( -0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 -0.4714045 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 151) = ( 0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 152) = ( 0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 153) = ( 0.5892557 -0.1178511 -0.3535534), wk = 0.0092593 + k( 154) = ( 0.0000000 -0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 -0.5892557 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 -0.4714045 -0.0000000), wk = 0.0092593 + k( 157) = ( 0.4714045 -0.4714045 -0.0000000), wk = 0.0092593 + k( 158) = ( 0.5892557 -0.3535534 -0.1178511), wk = 0.0092593 + k( 159) = ( 0.7071068 -0.2357023 -0.2357023), wk = 0.0092593 + k( 160) = ( 0.1178511 -0.8249579 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 -0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 -0.5892557 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 164) = ( 0.0000000 0.2357023 -0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 -0.8249579), wk = 0.0092593 + k( 166) = ( -0.4714045 -0.2357023 -0.2357023), wk = 0.0092593 + k( 167) = ( -0.3535534 -0.1178511 -0.3535534), wk = 0.0092593 + k( 168) = ( -0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 -0.4714045), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 -0.5892557), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 -0.7071068), wk = 0.0092593 + k( 172) = ( -0.3535534 -0.3535534 -0.1178511), wk = 0.0092593 + k( 173) = ( -0.2357023 -0.2357023 -0.2357023), wk = 0.0092593 + k( 174) = ( -0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 -0.3535534), wk = 0.0092593 + k( 176) = ( 0.2357023 -0.0000000 -0.4714045), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 -0.5892557), wk = 0.0092593 + k( 178) = ( -0.2357023 -0.4714045 0.0000000), wk = 0.0092593 + k( 179) = ( -0.1178511 -0.3535534 -0.1178511), wk = 0.0092593 + k( 180) = ( 0.0000000 -0.2357023 -0.2357023), wk = 0.0092593 + k( 181) = ( 0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + k( 182) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 183) = ( 0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 -0.2357023 0.0000000), wk = 0.0092593 + k( 187) = ( 0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 188) = ( 0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 189) = ( 0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 190) = ( -0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 191) = ( -0.0000000 -0.4714045 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 -0.3535534 0.1178511), wk = 0.0092593 + k( 193) = ( 0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 194) = ( 0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 195) = ( 0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 196) = ( -0.0000000 -0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 -0.5892557 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 -0.4714045 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 201) = ( -0.0000000 0.4714045 -0.7071068), wk = 0.0092593 + k( 202) = ( -0.5892557 -0.1178511 -0.1178511), wk = 0.0092593 + k( 203) = ( -0.4714045 0.0000000 -0.2357023), wk = 0.0092593 + k( 204) = ( -0.3535534 0.1178511 -0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 206) = ( -0.0000000 0.2357023 -0.4714045), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 -0.5892557), wk = 0.0092593 + k( 208) = ( -0.4714045 -0.2357023 0.0000000), wk = 0.0092593 + k( 209) = ( -0.3535534 -0.1178511 -0.1178511), wk = 0.0092593 + k( 210) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 -0.2357023), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 -0.3535534), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 -0.4714045), wk = 0.0092593 + k( 214) = ( -0.3535534 -0.3535534 0.1178511), wk = 0.0092593 + k( 215) = ( -0.2357023 -0.2357023 0.0000000), wk = 0.0092593 + k( 216) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 24) = ( 0.0000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 25) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 30) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 31) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 36) = ( 0.0000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 55) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 60) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 61) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 66) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 67) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 72) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 91) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 96) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 97) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 102) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 103) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 108) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0092593 + k( 113) = ( -0.5000000 0.0000000 -0.3333333), wk = 0.0092593 + k( 114) = ( -0.5000000 0.0000000 -0.1666667), wk = 0.0092593 + k( 115) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 + k( 119) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 + k( 120) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 + k( 121) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 + k( 125) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 + k( 126) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 + k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0092593 + k( 131) = ( -0.5000000 -0.5000000 -0.3333333), wk = 0.0092593 + k( 132) = ( -0.5000000 -0.5000000 -0.1666667), wk = 0.0092593 + k( 133) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0092593 + k( 134) = ( -0.5000000 -0.3333333 0.1666667), wk = 0.0092593 + k( 135) = ( -0.5000000 -0.3333333 0.3333333), wk = 0.0092593 + k( 136) = ( -0.5000000 -0.3333333 -0.5000000), wk = 0.0092593 + k( 137) = ( -0.5000000 -0.3333333 -0.3333333), wk = 0.0092593 + k( 138) = ( -0.5000000 -0.3333333 -0.1666667), wk = 0.0092593 + k( 139) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0092593 + k( 140) = ( -0.5000000 -0.1666667 0.1666667), wk = 0.0092593 + k( 141) = ( -0.5000000 -0.1666667 0.3333333), wk = 0.0092593 + k( 142) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0092593 + k( 143) = ( -0.5000000 -0.1666667 -0.3333333), wk = 0.0092593 + k( 144) = ( -0.5000000 -0.1666667 -0.1666667), wk = 0.0092593 + k( 145) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( -0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( -0.3333333 0.0000000 -0.5000000), wk = 0.0092593 + k( 149) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.0092593 + k( 150) = ( -0.3333333 0.0000000 -0.1666667), wk = 0.0092593 + k( 151) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( -0.3333333 0.1666667 -0.5000000), wk = 0.0092593 + k( 155) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0092593 + k( 156) = ( -0.3333333 0.1666667 -0.1666667), wk = 0.0092593 + k( 157) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( -0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0092593 + k( 161) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593 + k( 162) = ( -0.3333333 0.3333333 -0.1666667), wk = 0.0092593 + k( 163) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( -0.3333333 -0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( -0.3333333 -0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( -0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 + k( 167) = ( -0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 + k( 168) = ( -0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 + k( 169) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0092593 + k( 170) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0092593 + k( 171) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0092593 + k( 172) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 + k( 173) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 + k( 174) = ( -0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 + k( 175) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0092593 + k( 176) = ( -0.3333333 -0.1666667 0.1666667), wk = 0.0092593 + k( 177) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0092593 + k( 178) = ( -0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 + k( 179) = ( -0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 + k( 180) = ( -0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 + k( 181) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( -0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( -0.1666667 0.0000000 -0.5000000), wk = 0.0092593 + k( 185) = ( -0.1666667 0.0000000 -0.3333333), wk = 0.0092593 + k( 186) = ( -0.1666667 0.0000000 -0.1666667), wk = 0.0092593 + k( 187) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0092593 + k( 191) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0092593 + k( 192) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593 + k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( -0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0092593 + k( 197) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0092593 + k( 198) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0092593 + k( 199) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( -0.1666667 -0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( -0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 + k( 203) = ( -0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 + k( 204) = ( -0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 + k( 205) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0092593 + k( 206) = ( -0.1666667 -0.3333333 0.1666667), wk = 0.0092593 + k( 207) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0092593 + k( 208) = ( -0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 + k( 209) = ( -0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 + k( 210) = ( -0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 + k( 211) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0092593 + k( 212) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0092593 + k( 213) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0092593 + k( 214) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 + k( 215) = ( -0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 + k( 216) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.00 MB + + Dynamical RAM for wfc (w. buffer): 0.99 MB + + Dynamical RAM for str. fact: 0.01 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.02 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.07 MB + + Dynamical RAM for rhoin: 0.02 MB + + Dynamical RAM for rho*nmix: 0.15 MB + + Dynamical RAM for G-vectors: 0.04 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.01 MB + + Dynamical RAM for hpsi: 0.01 MB + + Dynamical RAM for wfcinit/wfcrot: 0.02 MB + + Estimated static dynamical RAM per process > 1.59 MB + + Estimated max dynamical RAM per process > 1.76 MB + + Estimated total dynamical RAM > 14.11 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 66 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2872 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.5 secs + + total energy = -24.06023748 Ry + estimated scf accuracy < 0.10755900 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2876 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.34E-03, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.7 secs + + total energy = -24.06652325 Ry + estimated scf accuracy < 0.00374953 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2891 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.69E-05, avg # of iterations = 2.8 + + total cpu time spent up to now is 1.1 secs + + total energy = -24.06800346 Ry + estimated scf accuracy < 0.00008274 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2891 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.03E-06, avg # of iterations = 4.6 + + total cpu time spent up to now is 1.5 secs + + total energy = -24.06809260 Ry + estimated scf accuracy < 0.00001200 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2895 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.50E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 1.8 secs + + total energy = -24.06809605 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2892 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.04E-08, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.2 secs + + total energy = -24.06809633 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2889 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.86E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 2.7 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 3.1E-10 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2892 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.90E-12, avg # of iterations = 4.8 + + total cpu time spent up to now is 3.1 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 1.4E-10 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2895 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.71E-12, avg # of iterations = 1.4 + + total cpu time spent up to now is 3.4 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 4.1E-12 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2880 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 2.9 + + total cpu time spent up to now is 3.7 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 7.4E-13 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 2885 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3647 13.3647 13.3647 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357-0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.4714-0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071-0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.7071-0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.7071 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714-0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357-0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714-0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.0000-0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000-0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3647 + +! total energy = -24.06809635 Ry + estimated scf accuracy < 1.4E-14 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150506 Ry + hartree contribution = 1.93107026 Ry + xc contribution = -8.67784731 Ry + ewald contribution = -25.57282436 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00000000 0.00000002 -0.00000001 + atom 2 type 1 force = 0.00000000 -0.00000002 0.00000001 + The non-local contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000003 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000001 0.00000002 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000001 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000001 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + SCF correction compared to forces is large: reduce conv_thr to get better values + + Writing all to output data dir ./tmp/scf.save/ + + init_run : 0.11s CPU 0.17s WALL ( 1 calls) + electrons : 2.40s CPU 3.72s WALL ( 1 calls) + forces : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.11s CPU 0.16s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 216 calls) + wfcinit:wfcr : 0.10s CPU 0.15s WALL ( 216 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 2.13s CPU 3.30s WALL ( 11 calls) + sum_band : 0.25s CPU 0.41s WALL ( 11 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) + v_h : 0.00s CPU 0.00s WALL ( 12 calls) + v_xc : 0.01s CPU 0.01s WALL ( 13 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.04s CPU 0.07s WALL ( 5184 calls) + init_us_2:cp : 0.03s CPU 0.05s WALL ( 5184 calls) + cegterg : 2.04s CPU 3.15s WALL ( 2376 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 0.25s CPU 0.41s WALL ( 11 calls) + sum_band:buf : 0.00s CPU 0.01s WALL ( 2376 calls) + sum_band:ini : 0.02s CPU 0.04s WALL ( 2376 calls) + + Called by *egterg: + cdiaghg : 0.13s CPU 0.20s WALL ( 9163 calls) + cegterg:over : 0.10s CPU 0.16s WALL ( 6787 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 6787 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 5986 calls) + h_psi : 1.65s CPU 2.55s WALL ( 9379 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6787 calls) + + Called by h_psi: + h_psi:calbec : 0.11s CPU 0.17s WALL ( 9379 calls) + vloc_psi : 1.43s CPU 2.20s WALL ( 9379 calls) + add_vuspsi : 0.03s CPU 0.05s WALL ( 9379 calls) + + General routines + calbec : 0.09s CPU 0.15s WALL ( 10243 calls) + fft : 0.01s CPU 0.01s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 1.47s CPU 2.29s WALL ( 73736 calls) + + Parallel routines + + PWSCF : 2.57s CPU 3.99s WALL + + + This run was terminated on: 21:19:17 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/displacements/scf_0/tmp/scf.save/C.upf b/4_epw/displacements/scf_0/tmp/scf.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/4_epw/displacements/scf_0/tmp/scf.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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7.399999999990747E-04 + 1.134157180786133E-03 + + + 1.858723999999998E+00 + 2.732995033264160E+00 + + + 6.698999999996236E-03 + 1.058101654052734E-02 + + + 1.798600000000850E-02 + 2.510452270507812E-02 + + + 1.339000000000246E-02 + 1.952505111694336E-02 + + + 1.122250000000025E-01 + 1.672024726867676E-01 + + + 1.365800000000010E-01 + 2.003619670867920E-01 + + + 2.390999999998744E-02 + 3.393268585205078E-02 + + + 4.955999999999072E-03 + 7.829666137695312E-03 + + + 2.999999999975245E-06 + 2.861022949218750E-06 + + + + diff --git a/4_epw/epw0.in b/4_epw/epw0.in new file mode 100644 index 0000000000000000000000000000000000000000..069e82dff068df2cdf85a746504454311de95027 --- /dev/null +++ b/4_epw/epw0.in @@ -0,0 +1,48 @@ +&inputepw + prefix = 'diamond' + amass(1) = 12.011 + outdir = './tmp/' + dvscf_dir = './tmp/save/' + + elph = .true. + epbwrite = .true. + epbread = .false. + epwwrite = .true. + epwread = .false. + + use_ws = .true. + + nbndsub = 4 + wannierize = .true. + num_iter = 50000 + iprint = 2 + proj(1) = 'f=0,0,0:sp3' + + wdata(1) = 'bands_plot = .true.' + wdata(2) = 'begin kpoint_path' + wdata(3) = 'G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000' + wdata(4) = 'X 0.50000 0.00000 0.50000 U 0.62500 0.25000 0.62500' + wdata(5) = 'U 0.62500 0.25000 0.62500 K 0.37500 0.37500 0.75000' + wdata(6) = 'K 0.37500 0.37500 0.75000 G 0.00000 0.00000 0.00000' + wdata(7) = 'G 0.00000 0.00000 0.00000 L 0.50000 0.50000 0.50000' + wdata(8) = 'end kpoint_path' + wdata(9) = 'bands_plot_format = gnuplot' + wdata(10) = 'dis_num_iter = 5000' + wdata(11) = 'num_print_cycles = 10' + wdata(12) = 'conv_tol = 1E-12' + wdata(13) = 'conv_window = 4' + + nkf1 = 1 + nkf2 = 1 + nkf3 = 1 + nqf1 = 1 + nqf2 = 1 + nqf3 = 1 + + nk1 = 6 + nk2 = 6 + nk3 = 6 + nq1 = 1 + nq2 = 1 + nq3 = 1 +/ diff --git a/4_epw/epw0.out b/4_epw/epw0.out new file mode 100644 index 0000000000000000000000000000000000000000..bb1c40d0fe416b01127ebd6a34a10fa826ebbe74 --- /dev/null +++ b/4_epw/epw0.out @@ -0,0 +1,933 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, + Comput. Phys. Commun. 209, 116 (2016) + + + Program EPW v.5.7 starts on 5Mar2026 at 21:20:42 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 3347 MiB available memory on the printing compute node when the environment starts + + Reading input from epw0.in + Title line not specified: using 'default'. + + No temperature supplied. Setting temps(:) to 300 K. + + Reading xml data from directory: + + ./tmp/diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + default + + bravais-lattice index = 0 + lattice parameter (a_0) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 216 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + EPW : 0.07s CPU 0.09s WALL + + EPW : 0.10s CPU 0.12s WALL + + ------------------------------------------------------------------- + Wannierization on 6 x 6 x 6 electronic grid + ------------------------------------------------------------------- + + Spin CASE ( default = unpolarized ) + + Initializing Wannier90 + + + Initial Wannier projections + + ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 + ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 + + - Number of bands is ( 4) + - Number of total bands is ( 4) + - Number of excluded bands is ( 0) + - Number of wannier functions is ( 4) + - All guiding functions are given + + Reading data about k-point neighbours + + - All neighbours are found + + AMN + k points = 216 in 1 pools + 1 of 216 on ionode + 2 of 216 on ionode + 3 of 216 on ionode + 4 of 216 on ionode + 5 of 216 on ionode + 6 of 216 on ionode + 7 of 216 on ionode + 8 of 216 on ionode + 9 of 216 on ionode + 10 of 216 on ionode + 11 of 216 on ionode + 12 of 216 on ionode + 13 of 216 on ionode + 14 of 216 on ionode + 15 of 216 on ionode + 16 of 216 on ionode + 17 of 216 on ionode + 18 of 216 on ionode + 19 of 216 on ionode + 20 of 216 on ionode + 21 of 216 on ionode + 22 of 216 on ionode + 23 of 216 on ionode + 24 of 216 on ionode + 25 of 216 on ionode + 26 of 216 on ionode + 27 of 216 on ionode + 28 of 216 on ionode + 29 of 216 on ionode + 30 of 216 on ionode + 31 of 216 on ionode + 32 of 216 on ionode + 33 of 216 on ionode + 34 of 216 on ionode + 35 of 216 on ionode + 36 of 216 on ionode + 37 of 216 on ionode + 38 of 216 on ionode + 39 of 216 on ionode + 40 of 216 on ionode + 41 of 216 on ionode + 42 of 216 on ionode + 43 of 216 on ionode + 44 of 216 on ionode + 45 of 216 on ionode + 46 of 216 on ionode + 47 of 216 on ionode + 48 of 216 on ionode + 49 of 216 on ionode + 50 of 216 on ionode + 51 of 216 on ionode + 52 of 216 on ionode + 53 of 216 on ionode + 54 of 216 on ionode + 55 of 216 on ionode + 56 of 216 on ionode + 57 of 216 on ionode + 58 of 216 on ionode + 59 of 216 on ionode + 60 of 216 on ionode + 61 of 216 on ionode + 62 of 216 on ionode + 63 of 216 on ionode + 64 of 216 on ionode + 65 of 216 on ionode + 66 of 216 on ionode + 67 of 216 on ionode + 68 of 216 on ionode + 69 of 216 on ionode + 70 of 216 on ionode + 71 of 216 on ionode + 72 of 216 on ionode + 73 of 216 on ionode + 74 of 216 on ionode + 75 of 216 on ionode + 76 of 216 on ionode + 77 of 216 on ionode + 78 of 216 on ionode + 79 of 216 on ionode + 80 of 216 on ionode + 81 of 216 on ionode + 82 of 216 on ionode + 83 of 216 on ionode + 84 of 216 on ionode + 85 of 216 on ionode + 86 of 216 on ionode + 87 of 216 on ionode + 88 of 216 on ionode + 89 of 216 on ionode + 90 of 216 on ionode + 91 of 216 on ionode + 92 of 216 on ionode + 93 of 216 on ionode + 94 of 216 on ionode + 95 of 216 on ionode + 96 of 216 on ionode + 97 of 216 on ionode + 98 of 216 on ionode + 99 of 216 on ionode + 100 of 216 on ionode + 101 of 216 on ionode + 102 of 216 on ionode + 103 of 216 on ionode + 104 of 216 on ionode + 105 of 216 on ionode + 106 of 216 on ionode + 107 of 216 on ionode + 108 of 216 on ionode + 109 of 216 on ionode + 110 of 216 on ionode + 111 of 216 on ionode + 112 of 216 on ionode + 113 of 216 on ionode + 114 of 216 on ionode + 115 of 216 on ionode + 116 of 216 on ionode + 117 of 216 on ionode + 118 of 216 on ionode + 119 of 216 on ionode + 120 of 216 on ionode + 121 of 216 on ionode + 122 of 216 on ionode + 123 of 216 on ionode + 124 of 216 on ionode + 125 of 216 on ionode + 126 of 216 on ionode + 127 of 216 on ionode + 128 of 216 on ionode + 129 of 216 on ionode + 130 of 216 on ionode + 131 of 216 on ionode + 132 of 216 on ionode + 133 of 216 on ionode + 134 of 216 on ionode + 135 of 216 on ionode + 136 of 216 on ionode + 137 of 216 on ionode + 138 of 216 on ionode + 139 of 216 on ionode + 140 of 216 on ionode + 141 of 216 on ionode + 142 of 216 on ionode + 143 of 216 on ionode + 144 of 216 on ionode + 145 of 216 on ionode + 146 of 216 on ionode + 147 of 216 on ionode + 148 of 216 on ionode + 149 of 216 on ionode + 150 of 216 on ionode + 151 of 216 on ionode + 152 of 216 on ionode + 153 of 216 on ionode + 154 of 216 on ionode + 155 of 216 on ionode + 156 of 216 on ionode + 157 of 216 on ionode + 158 of 216 on ionode + 159 of 216 on ionode + 160 of 216 on ionode + 161 of 216 on ionode + 162 of 216 on ionode + 163 of 216 on ionode + 164 of 216 on ionode + 165 of 216 on ionode + 166 of 216 on ionode + 167 of 216 on ionode + 168 of 216 on ionode + 169 of 216 on ionode + 170 of 216 on ionode + 171 of 216 on ionode + 172 of 216 on ionode + 173 of 216 on ionode + 174 of 216 on ionode + 175 of 216 on ionode + 176 of 216 on ionode + 177 of 216 on ionode + 178 of 216 on ionode + 179 of 216 on ionode + 180 of 216 on ionode + 181 of 216 on ionode + 182 of 216 on ionode + 183 of 216 on ionode + 184 of 216 on ionode + 185 of 216 on ionode + 186 of 216 on ionode + 187 of 216 on ionode + 188 of 216 on ionode + 189 of 216 on ionode + 190 of 216 on ionode + 191 of 216 on ionode + 192 of 216 on ionode + 193 of 216 on ionode + 194 of 216 on ionode + 195 of 216 on ionode + 196 of 216 on ionode + 197 of 216 on ionode + 198 of 216 on ionode + 199 of 216 on ionode + 200 of 216 on ionode + 201 of 216 on ionode + 202 of 216 on ionode + 203 of 216 on ionode + 204 of 216 on ionode + 205 of 216 on ionode + 206 of 216 on ionode + 207 of 216 on ionode + 208 of 216 on ionode + 209 of 216 on ionode + 210 of 216 on ionode + 211 of 216 on ionode + 212 of 216 on ionode + 213 of 216 on ionode + 214 of 216 on ionode + 215 of 216 on ionode + 216 of 216 on ionode + + AMN calculated + + MMN + k points = 216 in 1 pools + 1 of 216 on ionode + 2 of 216 on ionode + 3 of 216 on ionode + 4 of 216 on ionode + 5 of 216 on ionode + 6 of 216 on ionode + 7 of 216 on ionode + 8 of 216 on ionode + 9 of 216 on ionode + 10 of 216 on ionode + 11 of 216 on ionode + 12 of 216 on ionode + 13 of 216 on ionode + 14 of 216 on ionode + 15 of 216 on ionode + 16 of 216 on ionode + 17 of 216 on ionode + 18 of 216 on ionode + 19 of 216 on ionode + 20 of 216 on ionode + 21 of 216 on ionode + 22 of 216 on ionode + 23 of 216 on ionode + 24 of 216 on ionode + 25 of 216 on ionode + 26 of 216 on ionode + 27 of 216 on ionode + 28 of 216 on ionode + 29 of 216 on ionode + 30 of 216 on ionode + 31 of 216 on ionode + 32 of 216 on ionode + 33 of 216 on ionode + 34 of 216 on ionode + 35 of 216 on ionode + 36 of 216 on ionode + 37 of 216 on ionode + 38 of 216 on ionode + 39 of 216 on ionode + 40 of 216 on ionode + 41 of 216 on ionode + 42 of 216 on ionode + 43 of 216 on ionode + 44 of 216 on ionode + 45 of 216 on ionode + 46 of 216 on ionode + 47 of 216 on ionode + 48 of 216 on ionode + 49 of 216 on ionode + 50 of 216 on ionode + 51 of 216 on ionode + 52 of 216 on ionode + 53 of 216 on ionode + 54 of 216 on ionode + 55 of 216 on ionode + 56 of 216 on ionode + 57 of 216 on ionode + 58 of 216 on ionode + 59 of 216 on ionode + 60 of 216 on ionode + 61 of 216 on ionode + 62 of 216 on ionode + 63 of 216 on ionode + 64 of 216 on ionode + 65 of 216 on ionode + 66 of 216 on ionode + 67 of 216 on ionode + 68 of 216 on ionode + 69 of 216 on ionode + 70 of 216 on ionode + 71 of 216 on ionode + 72 of 216 on ionode + 73 of 216 on ionode + 74 of 216 on ionode + 75 of 216 on ionode + 76 of 216 on ionode + 77 of 216 on ionode + 78 of 216 on ionode + 79 of 216 on ionode + 80 of 216 on ionode + 81 of 216 on ionode + 82 of 216 on ionode + 83 of 216 on ionode + 84 of 216 on ionode + 85 of 216 on ionode + 86 of 216 on ionode + 87 of 216 on ionode + 88 of 216 on ionode + 89 of 216 on ionode + 90 of 216 on ionode + 91 of 216 on ionode + 92 of 216 on ionode + 93 of 216 on ionode + 94 of 216 on ionode + 95 of 216 on ionode + 96 of 216 on ionode + 97 of 216 on ionode + 98 of 216 on ionode + 99 of 216 on ionode + 100 of 216 on ionode + 101 of 216 on ionode + 102 of 216 on ionode + 103 of 216 on ionode + 104 of 216 on ionode + 105 of 216 on ionode + 106 of 216 on ionode + 107 of 216 on ionode + 108 of 216 on ionode + 109 of 216 on ionode + 110 of 216 on ionode + 111 of 216 on ionode + 112 of 216 on ionode + 113 of 216 on ionode + 114 of 216 on ionode + 115 of 216 on ionode + 116 of 216 on ionode + 117 of 216 on ionode + 118 of 216 on ionode + 119 of 216 on ionode + 120 of 216 on ionode + 121 of 216 on ionode + 122 of 216 on ionode + 123 of 216 on ionode + 124 of 216 on ionode + 125 of 216 on ionode + 126 of 216 on ionode + 127 of 216 on ionode + 128 of 216 on ionode + 129 of 216 on ionode + 130 of 216 on ionode + 131 of 216 on ionode + 132 of 216 on ionode + 133 of 216 on ionode + 134 of 216 on ionode + 135 of 216 on ionode + 136 of 216 on ionode + 137 of 216 on ionode + 138 of 216 on ionode + 139 of 216 on ionode + 140 of 216 on ionode + 141 of 216 on ionode + 142 of 216 on ionode + 143 of 216 on ionode + 144 of 216 on ionode + 145 of 216 on ionode + 146 of 216 on ionode + 147 of 216 on ionode + 148 of 216 on ionode + 149 of 216 on ionode + 150 of 216 on ionode + 151 of 216 on ionode + 152 of 216 on ionode + 153 of 216 on ionode + 154 of 216 on ionode + 155 of 216 on ionode + 156 of 216 on ionode + 157 of 216 on ionode + 158 of 216 on ionode + 159 of 216 on ionode + 160 of 216 on ionode + 161 of 216 on ionode + 162 of 216 on ionode + 163 of 216 on ionode + 164 of 216 on ionode + 165 of 216 on ionode + 166 of 216 on ionode + 167 of 216 on ionode + 168 of 216 on ionode + 169 of 216 on ionode + 170 of 216 on ionode + 171 of 216 on ionode + 172 of 216 on ionode + 173 of 216 on ionode + 174 of 216 on ionode + 175 of 216 on ionode + 176 of 216 on ionode + 177 of 216 on ionode + 178 of 216 on ionode + 179 of 216 on ionode + 180 of 216 on ionode + 181 of 216 on ionode + 182 of 216 on ionode + 183 of 216 on ionode + 184 of 216 on ionode + 185 of 216 on ionode + 186 of 216 on ionode + 187 of 216 on ionode + 188 of 216 on ionode + 189 of 216 on ionode + 190 of 216 on ionode + 191 of 216 on ionode + 192 of 216 on ionode + 193 of 216 on ionode + 194 of 216 on ionode + 195 of 216 on ionode + 196 of 216 on ionode + 197 of 216 on ionode + 198 of 216 on ionode + 199 of 216 on ionode + 200 of 216 on ionode + 201 of 216 on ionode + 202 of 216 on ionode + 203 of 216 on ionode + 204 of 216 on ionode + 205 of 216 on ionode + 206 of 216 on ionode + 207 of 216 on ionode + 208 of 216 on ionode + 209 of 216 on ionode + 210 of 216 on ionode + 211 of 216 on ionode + 212 of 216 on ionode + 213 of 216 on ionode + 214 of 216 on ionode + 215 of 216 on ionode + 216 of 216 on ionode + MMN calculated + + Running Wannier90 + + Wannier Function centers (cartesian, alat) and spreads (ang): + + ( 0.17678 0.17678 0.17678) : 0.72923 + ( 0.17678 -0.17678 -0.17678) : 0.72923 + ( -0.17678 0.17678 -0.17678) : 0.72923 + ( -0.17678 -0.17678 0.17678) : 0.72923 + + ------------------------------------------------------------------- + WANNIER : 5.31s CPU 5.57s WALL ( 1 calls) + ------------------------------------------------------------------- + + Calculating kgmap + + Progress kgmap: ######################################## + kmaps : 0.01s CPU 0.05s WALL ( 1 calls) + Symmetries of Bravais lattice: 48 + Symmetries of crystal: 48 + + + =================================================================== + irreducible q point # 1 + =================================================================== + + Symmetries of small group of q: 48 + in addition sym. q -> -q+G: + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + Imposing acoustic sum rule on the dynamical matrix + Read dielectric tensor and effective charges + + q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) + + Writing epmatq on .epb files + + + The .epb files have been correctly written + + Construct the Wigner-Seitz cell using Wannier centers and atomic positions + Number of WS vectors for electrons 375 + Number of WS vectors for phonons 7 + Number of WS vectors for electron-phonon 4 + Maximum number of cores for efficient parallelization 8 + + Velocity matrix elements calculated + + + Bloch2wane: 1 / 1 + + Bloch2wanp: 1 / 4 + Bloch2wanp: 2 / 4 + Bloch2wanp: 3 / 4 + Bloch2wanp: 4 / 4 + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + =================================================================== + Memory usage: VmHWM = 82Mb + VmPeak = 2570Mb + =================================================================== + + Using uniform q-mesh: 1 1 1 + Size of q point mesh for interpolation: 1 + Using uniform k-mesh: 1 1 1 + Size of k point mesh for interpolation: 2 + Max number of k points per pool: 2 + + Fermi energy coarse grid = 13.364654 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 13.528732 eV + + =================================================================== + + ibndmin = 1 ebndmin = -8.131 eV + ibndmax = 4 ebndmax = 13.365 eV + + + Number of ep-matrix elements per pool : 96 ~= 0.75 Kb (@ 8 bytes/ DP) + We only need to compute 1 q-points + + =================================================================== + Memory usage: VmHWM = 82Mb + VmPeak = 2570Mb + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 2.07s CPU 2.25s WALL ( 1 calls) + + INITIALIZATION: + + set_drhoc : 0.03s CPU 0.03s WALL ( 2 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + + + + Electron-Phonon interpolation + ephwann : 1.11s CPU 1.20s WALL ( 1 calls) + ep-interp : 0.00s CPU 0.00s WALL ( 1 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls) + ep: step 1 : 0.00s CPU 0.00s WALL ( 6 calls) + ep: step 2 : 0.05s CPU 0.13s WALL ( 1 calls) + DynW2B : 0.00s CPU 0.00s WALL ( 1 calls) + HamW2B : 0.00s CPU 0.00s WALL ( 5 calls) + ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls) + ephW2B : 0.00s CPU 0.00s WALL ( 1 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + + + Total program execution + EPW : 8.59s CPU 9.15s WALL + + =============================================================================== + The functionality-dependent EPW.bib file was created with suggested citations. + Please consider citing the papers listed in EPW.bib. + =============================================================================== + diff --git a/4_epw/epw1.in b/4_epw/epw1.in new file mode 100644 index 0000000000000000000000000000000000000000..13784e1c7dcae2b15d22d39a0cbec59269d4baed --- /dev/null +++ b/4_epw/epw1.in @@ -0,0 +1,39 @@ +&inputepw + prefix = 'diamond' + amass(1) = 12.011 + outdir = './tmp/' + dvscf_dir = './tmp/save/' + + elph = .true. + epbwrite = .false. + epbread = .true. + epwwrite = .true. + epwread = .false. + + use_ws = .true. + + nbndsub = 4 + wannierize = .false. + iprint = 2 + proj(1) = 'f=0,0,0:sp3' + + prtgkk = .true. + band_plot = .false. + + filkf = 'path_k.kpt' + filqf = 'path_q.kpt' + + nkf1 = 1 + nkf2 = 1 + nkf3 = 1 + nqf1 = 1 + nqf2 = 1 + nqf3 = 1 + + nk1 = 6 + nk2 = 6 + nk3 = 6 + nq1 = 1 + nq2 = 1 + nq3 = 1 +/ diff --git a/4_epw/epw1.out b/4_epw/epw1.out new file mode 100644 index 0000000000000000000000000000000000000000..482af657bdb24c153ddcffe724f29c1e9c8f3370 --- /dev/null +++ b/4_epw/epw1.out @@ -0,0 +1,544 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, + Comput. Phys. Commun. 209, 116 (2016) + + + Program EPW v.5.7 starts on 5Mar2026 at 21:20:51 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 3374 MiB available memory on the printing compute node when the environment starts + + Reading input from epw1.in + Title line not specified: using 'default'. + + No temperature supplied. Setting temps(:) to 300 K. + + Reading xml data from directory: + + ./tmp/diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + default + + bravais-lattice index = 0 + lattice parameter (a_0) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 216 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + EPW : 0.06s CPU 0.08s WALL + + EPW : 0.09s CPU 0.12s WALL + + + ------------------------------------------------------------------- + Using diamond.ukk from disk + ------------------------------------------------------------------- + + Symmetries of Bravais lattice: 48 + Symmetries of crystal: 48 + + Reading epmatq from .epb files + + + The .epb files have been correctly read + + Construct the Wigner-Seitz cell using Wannier centers and atomic positions + Number of WS vectors for electrons 375 + Number of WS vectors for phonons 7 + Number of WS vectors for electron-phonon 4 + Maximum number of cores for efficient parallelization 8 + + Velocity matrix elements calculated + + + Bloch2wane: 1 / 1 + + Bloch2wanp: 1 / 4 + Bloch2wanp: 2 / 4 + Bloch2wanp: 3 / 4 + Bloch2wanp: 4 / 4 + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + =================================================================== + Memory usage: VmHWM = 73Mb + VmPeak = 2565Mb + =================================================================== + + Using q-mesh file: path_q.kpt + Size of q point mesh for interpolation: 1 + Using k-mesh file: path_k.kpt + Size of k point mesh for interpolation: 2 + Max number of k points per pool: 2 + + Fermi energy coarse grid = 13.364654 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 13.528732 eV + + =================================================================== + + ibndmin = 1 ebndmin = -8.131 eV + ibndmax = 4 ebndmax = 13.365 eV + + + Number of ep-matrix elements per pool : 96 ~= 0.75 Kb (@ 8 bytes/ DP) + + A selecq.fmt file was found but re-created because selecqread == .FALSE. + We only need to compute 1 q-points + + Electron-phonon vertex |g| (meV) + + iq = 1 coord.: 0.0000000 0.0000000 0.0000000 + ik = 1 coord.: 0.0000000 0.0000000 0.0000000 + ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV] + ------------------------------------------------------------------------------ + 1 1 1 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 2 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 3 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 4 -8.1313 -8.1313 159.8009181563 0.1914839355E-07 + 1 1 5 -8.1313 -8.1313 159.8009181563 0.1914839355E-07 + 1 1 6 -8.1313 -8.1313 159.8009181563 0.1914839355E-07 + 1 2 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 2 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 2 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 3 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 3 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 3 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 4 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 4 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 4 5 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 1 4 6 -8.1313 13.3647 159.8009181563 0.1767507138E+03 + 2 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 2 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 2 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 2 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 2 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 3 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 3 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 3 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 3 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 4 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 4 1 5 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 4 1 6 13.3647 -8.1313 159.8009181563 0.1767507138E+03 + 4 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 2 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 2 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 3 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 3 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 4 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 4 5 13.3647 13.3647 159.8009181563 0.3383048039E+03 + 4 4 6 13.3647 13.3647 159.8009181563 0.3383048039E+03 + ------------------------------------------------------------------------------ + + =================================================================== + Memory usage: VmHWM = 76Mb + VmPeak = 2565Mb + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) + + INITIALIZATION: + + set_drhoc : 0.02s CPU 0.02s WALL ( 1 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + + + + Electron-Phonon interpolation + ephwann : 1.12s CPU 1.22s WALL ( 1 calls) + ep-interp : 0.00s CPU 0.00s WALL ( 1 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls) + ep: step 1 : 0.00s CPU 0.00s WALL ( 6 calls) + ep: step 2 : 0.04s CPU 0.13s WALL ( 1 calls) + DynW2B : 0.00s CPU 0.00s WALL ( 1 calls) + HamW2B : 0.00s CPU 0.00s WALL ( 5 calls) + ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls) + ephW2B : 0.00s CPU 0.00s WALL ( 1 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + + + Total program execution + EPW : 1.22s CPU 1.34s WALL + + =============================================================================== + The functionality-dependent EPW.bib file was created with suggested citations. + Please consider citing the papers listed in EPW.bib. + =============================================================================== + diff --git a/4_epw/epw2.in b/4_epw/epw2.in new file mode 100644 index 0000000000000000000000000000000000000000..13784e1c7dcae2b15d22d39a0cbec59269d4baed --- /dev/null +++ b/4_epw/epw2.in @@ -0,0 +1,39 @@ +&inputepw + prefix = 'diamond' + amass(1) = 12.011 + outdir = './tmp/' + dvscf_dir = './tmp/save/' + + elph = .true. + epbwrite = .false. + epbread = .true. + epwwrite = .true. + epwread = .false. + + use_ws = .true. + + nbndsub = 4 + wannierize = .false. + iprint = 2 + proj(1) = 'f=0,0,0:sp3' + + prtgkk = .true. + band_plot = .false. + + filkf = 'path_k.kpt' + filqf = 'path_q.kpt' + + nkf1 = 1 + nkf2 = 1 + nkf3 = 1 + nqf1 = 1 + nqf2 = 1 + nqf3 = 1 + + nk1 = 6 + nk2 = 6 + nk3 = 6 + nq1 = 1 + nq2 = 1 + nq3 = 1 +/ diff --git a/4_epw/epw2_fd.out b/4_epw/epw2_fd.out new file mode 100644 index 0000000000000000000000000000000000000000..e31554b76360a73d22e361fb0565b31595f81cda --- /dev/null +++ b/4_epw/epw2_fd.out @@ -0,0 +1,544 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, + Comput. Phys. Commun. 209, 116 (2016) + + + Program EPW v.5.7 starts on 5Mar2026 at 21:20:54 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 3346 MiB available memory on the printing compute node when the environment starts + + Reading input from epw2.in + Title line not specified: using 'default'. + + No temperature supplied. Setting temps(:) to 300 K. + + Reading xml data from directory: + + ./tmp/diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + default + + bravais-lattice index = 0 + lattice parameter (a_0) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 216 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + EPW : 0.07s CPU 0.08s WALL + + EPW : 0.10s CPU 0.12s WALL + + + ------------------------------------------------------------------- + Using diamond.ukk from disk + ------------------------------------------------------------------- + + Symmetries of Bravais lattice: 48 + Symmetries of crystal: 48 + + Reading epmatq from .epb files + + + The .epb files have been correctly read + + Construct the Wigner-Seitz cell using Wannier centers and atomic positions + Number of WS vectors for electrons 375 + Number of WS vectors for phonons 7 + Number of WS vectors for electron-phonon 4 + Maximum number of cores for efficient parallelization 8 + + Velocity matrix elements calculated + + + Bloch2wane: 1 / 1 + + Bloch2wanp: 1 / 4 + Bloch2wanp: 2 / 4 + Bloch2wanp: 3 / 4 + Bloch2wanp: 4 / 4 + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + =================================================================== + Memory usage: VmHWM = 74Mb + VmPeak = 2565Mb + =================================================================== + + Using q-mesh file: path_q.kpt + Size of q point mesh for interpolation: 1 + Using k-mesh file: path_k.kpt + Size of k point mesh for interpolation: 2 + Max number of k points per pool: 2 + + Fermi energy coarse grid = 13.364654 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 13.528732 eV + + =================================================================== + + ibndmin = 1 ebndmin = -8.131 eV + ibndmax = 4 ebndmax = 13.365 eV + + + Number of ep-matrix elements per pool : 96 ~= 0.75 Kb (@ 8 bytes/ DP) + + A selecq.fmt file was found but re-created because selecqread == .FALSE. + We only need to compute 1 q-points + + Electron-phonon vertex |g| (meV) + + iq = 1 coord.: 0.0000000 0.0000000 0.0000000 + ik = 1 coord.: 0.0000000 0.0000000 0.0000000 + ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV] + ------------------------------------------------------------------------------ + 1 1 1 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 2 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 3 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 4 -8.1313 -8.1313 159.8009181563 0.7769319609E-07 + 1 1 5 -8.1313 -8.1313 159.8009181563 0.7769319609E-07 + 1 1 6 -8.1313 -8.1313 159.8009181563 0.7769319609E-07 + 1 2 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 4 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 2 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 2 6 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 3 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 4 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 3 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 3 6 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 4 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 4 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 4 5 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 1 4 6 -8.1313 13.3647 159.8009181563 0.1767503199E+03 + 2 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 4 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 2 1 5 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 2 1 6 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 2 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 4 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 2 2 5 13.3647 13.3647 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159.8009181563 0.3383043129E+03 + 3 4 6 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 4 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 4 1 5 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 4 1 6 13.3647 -8.1313 159.8009181563 0.1767503199E+03 + 4 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 4 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 2 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 2 6 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 4 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 3 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 3 6 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 4 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 4 5 13.3647 13.3647 159.8009181563 0.3383043129E+03 + 4 4 6 13.3647 13.3647 159.8009181563 0.3383043129E+03 + ------------------------------------------------------------------------------ + + =================================================================== + Memory usage: VmHWM = 76Mb + VmPeak = 2565Mb + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) + + INITIALIZATION: + + set_drhoc : 0.02s CPU 0.02s WALL ( 1 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + + + + Electron-Phonon interpolation + ephwann : 1.12s CPU 1.21s WALL ( 1 calls) + ep-interp : 0.00s CPU 0.00s WALL ( 1 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls) + ep: step 1 : 0.00s CPU 0.00s WALL ( 6 calls) + ep: step 2 : 0.04s CPU 0.13s WALL ( 1 calls) + DynW2B : 0.00s CPU 0.00s WALL ( 1 calls) + HamW2B : 0.00s CPU 0.00s WALL ( 5 calls) + ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls) + ephW2B : 0.00s CPU 0.00s WALL ( 1 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + + + Total program execution + EPW : 1.22s CPU 1.33s WALL + + =============================================================================== + The functionality-dependent EPW.bib file was created with suggested citations. + Please consider citing the papers listed in EPW.bib. + =============================================================================== + diff --git a/4_epw/epw2_hpro.out b/4_epw/epw2_hpro.out new file mode 100644 index 0000000000000000000000000000000000000000..a0df75162f504fd08269b6730df501a84c7a76e9 --- /dev/null +++ b/4_epw/epw2_hpro.out @@ -0,0 +1,544 @@ + + ``:oss/ + `.+s+. .+ys--yh+ `./ss+. + -sh//yy+` +yy +yy -+h+-oyy + -yh- .oyy/.-sh. .syo-.:sy- /yh + `.-.` `yh+ -oyyyo. `/syys: oys `.` + `/+ssys+-` `sh+ ` oys` .:osyo` + -yh- ./syyooyo` .sys+/oyo--yh/ + `yy+ .-:-. `-/+/:` -sh- + /yh. oys + ``..---hho---------` .---------..` `.-----.` -hd+---. + `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` + +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` + -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs + -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` + .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: + `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ + `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` + +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` + syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo + /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh + -yh- ```````````````` ````````` `` `` oys + -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: + shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` + + S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, + Comput. Phys. Commun. 209, 116 (2016) + + + Program EPW v.5.7 starts on 5Mar2026 at 21:21:11 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 3357 MiB available memory on the printing compute node when the environment starts + + Reading input from epw2.in + Title line not specified: using 'default'. + + No temperature supplied. Setting temps(:) to 300 K. + + Reading xml data from directory: + + ./tmp/diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + default + + bravais-lattice index = 0 + lattice parameter (a_0) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (a_0 units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 216 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + EPW : 0.06s CPU 0.09s WALL + + EPW : 0.09s CPU 0.12s WALL + + + ------------------------------------------------------------------- + Using diamond.ukk from disk + ------------------------------------------------------------------- + + Symmetries of Bravais lattice: 48 + Symmetries of crystal: 48 + + Reading epmatq from .epb files + + + The .epb files have been correctly read + + Construct the Wigner-Seitz cell using Wannier centers and atomic positions + Number of WS vectors for electrons 375 + Number of WS vectors for phonons 7 + Number of WS vectors for electron-phonon 4 + Maximum number of cores for efficient parallelization 8 + + Velocity matrix elements calculated + + + Bloch2wane: 1 / 1 + + Bloch2wanp: 1 / 4 + Bloch2wanp: 2 / 4 + Bloch2wanp: 3 / 4 + Bloch2wanp: 4 / 4 + + Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file + + =================================================================== + Memory usage: VmHWM = 73Mb + VmPeak = 2565Mb + =================================================================== + + Using q-mesh file: path_q.kpt + Size of q point mesh for interpolation: 1 + Using k-mesh file: path_k.kpt + Size of k point mesh for interpolation: 2 + Max number of k points per pool: 2 + + Fermi energy coarse grid = 13.364654 eV + + Fermi energy is calculated from the fine k-mesh: Ef = 13.528732 eV + + =================================================================== + + ibndmin = 1 ebndmin = -8.131 eV + ibndmax = 4 ebndmax = 13.365 eV + + + Number of ep-matrix elements per pool : 96 ~= 0.75 Kb (@ 8 bytes/ DP) + + A selecq.fmt file was found but re-created because selecqread == .FALSE. + We only need to compute 1 q-points + + Electron-phonon vertex |g| (meV) + + iq = 1 coord.: 0.0000000 0.0000000 0.0000000 + ik = 1 coord.: 0.0000000 0.0000000 0.0000000 + ibnd jbnd imode enk[eV] enk+q[eV] omega(q)[meV] |g|[meV] + ------------------------------------------------------------------------------ + 1 1 1 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 2 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 3 -8.1313 -8.1313 0.0000000000 0.0000000000E+00 + 1 1 4 -8.1313 -8.1313 159.8009181563 0.3054292846E-03 + 1 1 5 -8.1313 -8.1313 159.8009181563 0.3054292846E-03 + 1 1 6 -8.1313 -8.1313 159.8009181563 0.3054292846E-03 + 1 2 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 2 4 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 2 5 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 2 6 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 3 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 3 4 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 3 5 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 3 6 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 4 1 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 2 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 3 -8.1313 13.3647 0.0000000000 0.0000000000E+00 + 1 4 4 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 4 5 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 1 4 6 -8.1313 13.3647 159.8009181563 0.1644529120E+03 + 2 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 2 1 4 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 2 1 5 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 2 1 6 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 2 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 2 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 2 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 2 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 3 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 3 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 3 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 2 4 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 4 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 2 4 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 3 1 4 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 3 1 5 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 3 1 6 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 3 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 2 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 2 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 2 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 3 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 3 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 3 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 3 4 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 4 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 3 4 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 1 1 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 2 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 3 13.3647 -8.1313 0.0000000000 0.0000000000E+00 + 4 1 4 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 4 1 5 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 4 1 6 13.3647 -8.1313 159.8009181563 0.1644529120E+03 + 4 2 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 2 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 2 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 2 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 3 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 3 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 3 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 3 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 4 1 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 2 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 3 13.3647 13.3647 0.0000000000 0.0000000000E+00 + 4 4 4 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 4 5 13.3647 13.3647 159.8009181563 0.3063274404E+03 + 4 4 6 13.3647 13.3647 159.8009181563 0.3063274404E+03 + ------------------------------------------------------------------------------ + + =================================================================== + Memory usage: VmHWM = 76Mb + VmPeak = 2565Mb + =================================================================== + + + Unfolding on the coarse grid + elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) + + INITIALIZATION: + + set_drhoc : 0.02s CPU 0.02s WALL ( 1 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + + + + Electron-Phonon interpolation + ephwann : 1.12s CPU 1.21s WALL ( 1 calls) + ep-interp : 0.00s CPU 0.00s WALL ( 1 calls) + + Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) + Ham: step 2 : 0.00s CPU 0.01s WALL ( 1 calls) + ep: step 1 : 0.00s CPU 0.00s WALL ( 6 calls) + ep: step 2 : 0.05s CPU 0.13s WALL ( 1 calls) + DynW2B : 0.00s CPU 0.00s WALL ( 1 calls) + HamW2B : 0.00s CPU 0.00s WALL ( 5 calls) + ephW2Bp : 0.00s CPU 0.00s WALL ( 1 calls) + ephW2B : 0.00s CPU 0.00s WALL ( 1 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + vmewan2bloch : 0.00s CPU 0.00s WALL ( 2 calls) + + + Total program execution + EPW : 1.22s CPU 1.34s WALL + + =============================================================================== + The functionality-dependent EPW.bib file was created with suggested citations. + Please consider citing the papers listed in EPW.bib. + =============================================================================== + diff --git a/4_epw/epw_fd_comp.png b/4_epw/epw_fd_comp.png new file mode 100644 index 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@@ -0,0 +1,253 @@ +&CONTROL + calculation = 'nscf' + verbosity = 'high' + tprnfor = .true. + outdir = './tmp/' + prefix = 'diamond' + pseudo_dir = '../pseudos/' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 60 + ntyp = 1 + nat = 2 + nbnd = 4 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS crystal +216 + 0.000000000000 0.000000000000 0.000000000000 4.62962963e-03 + 0.000000000000 0.000000000000 0.166666666667 4.62962963e-03 + 0.000000000000 0.000000000000 0.333333333333 4.62962963e-03 + 0.000000000000 0.000000000000 0.500000000000 4.62962963e-03 + 0.000000000000 0.000000000000 0.666666666667 4.62962963e-03 + 0.000000000000 0.000000000000 0.833333333333 4.62962963e-03 + 0.000000000000 0.166666666667 0.000000000000 4.62962963e-03 + 0.000000000000 0.166666666667 0.166666666667 4.62962963e-03 + 0.000000000000 0.166666666667 0.333333333333 4.62962963e-03 + 0.000000000000 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+1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 diff --git a/4_epw/nscf.out b/4_epw/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..6ceb41dbd9ab689a8da7177de91ff76f883550a8 --- /dev/null +++ b/4_epw/nscf.out @@ -0,0 +1,2764 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 7 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 3123 MiB available memory on the printing compute node when the environment starts + + Reading input from nscf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./tmp/diamond.save/ + Atomic positions from file used, from input discarded + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 216 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 + k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 + k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 + k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 + k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 + k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 + k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 + k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 + k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 + k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 + k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 + k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 + k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 + k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 + k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 + k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 + k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 + k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 + k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 + k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 + k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 + k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 + k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 + k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 + k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 + k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 + k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 + k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 + k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 + k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 + k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 + k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 + k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 + k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 + k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 + k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 + k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 + k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 + k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 + k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 + k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 + k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 + k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 + k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 + k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 + k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 + k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 + k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 + k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 + k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 + k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 + k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 + k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 + k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 + k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 + k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 + k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 + k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 + k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 + k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 + k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 + k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 + k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 + k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 + k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 + k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 + k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 + k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 + k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 + k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 + k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 + k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 + k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 + k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 + k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 + k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 + k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 + k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 + k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 + k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 + k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 + k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 + k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 + k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 + k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 + k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 + k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 + k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 + k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 + k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 + k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 + k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 + k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 + k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 + k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 + k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 + k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 + k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 + k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 + k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 + k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 + k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 + k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 + k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 + k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 + k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 + k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 + k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 + k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 + k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 + k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 + k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 + k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 + k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 + k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 + k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 + k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 + k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 + k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 + k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 + k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 + k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 + k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 + k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 + k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 + k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 + k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 + k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 + k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 + k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 + k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 + k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 + k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 + k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 + k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 + k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 + k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 + k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 + k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 + k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 + k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 + k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 + k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 + k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 + k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 + k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 + k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 + k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 + k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 + k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 + k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 + k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 + k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 + k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 + k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 + k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 + k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 + k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 + k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 + k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 + k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 + k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 + k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 + k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 + k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 + k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 + k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 + k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 + k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 + k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 + k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 + k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 + k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 + k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 + k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 + k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 + k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 + k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 + k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 + k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593 + k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 + k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593 + k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 + k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 + k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 + k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593 + k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593 + k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593 + k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 + k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 + k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 + k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593 + k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 + k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593 + k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593 + k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593 + k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593 + k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593 + k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593 + k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593 + k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 + k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593 + k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 + k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593 + k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 + k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593 + k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593 + k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593 + k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593 + k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593 + k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593 + k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593 + k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 + k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 + k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 + k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593 + k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593 + k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593 + k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 + k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 + k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 + k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 + k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593 + k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 + k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 + k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 + k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 + k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593 + k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593 + k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593 + k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593 + k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 + k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593 + k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 + k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593 + k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 + k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593 + k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593 + k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593 + k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593 + k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593 + k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593 + k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593 + k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 + k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593 + k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 + k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593 + k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 + k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 + k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 + k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 + k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593 + k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593 + k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593 + k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 + k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 + k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 + k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593 + k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593 + k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593 + k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 + k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 + k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 + k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593 + k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 + k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593 + k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593 + k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593 + k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593 + k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593 + k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593 + k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593 + k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593 + k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593 + k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 + k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 + k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 + k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593 + k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593 + k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593 + k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593 + k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593 + k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593 + k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593 + k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593 + k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593 + k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593 + k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593 + k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593 + k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593 + k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593 + k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593 + k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593 + k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593 + k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593 + k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593 + k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593 + k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593 + k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593 + k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593 + k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593 + k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593 + k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593 + k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593 + k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593 + k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 + k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 + k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 + k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593 + k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593 + k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593 + k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593 + k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593 + k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593 + k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593 + k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593 + k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593 + k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 + k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593 + k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 + k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593 + k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593 + k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593 + k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593 + k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593 + k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593 + k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593 + k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593 + k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593 + k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593 + k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593 + k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593 + k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593 + k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593 + k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593 + k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593 + k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593 + k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593 + k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593 + k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593 + k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593 + k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593 + k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593 + k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593 + k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593 + k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593 + k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593 + k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593 + k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 + k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593 + k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593 + k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593 + k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593 + k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593 + k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593 + k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593 + k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593 + k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593 + k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593 + k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593 + k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593 + k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593 + k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593 + k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593 + k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593 + k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593 + k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593 + k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593 + k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593 + k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593 + k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593 + k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593 + k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593 + k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593 + k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593 + k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593 + k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593 + k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593 + k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593 + k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593 + k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593 + k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593 + k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593 + k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593 + k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593 + k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593 + k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593 + k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593 + k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593 + k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593 + k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593 + k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.04 MB + + Dynamical RAM for wfc (w. buffer): 0.04 MB + + Dynamical RAM for str. fact: 0.07 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.15 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.54 MB + + Dynamical RAM for G-vectors: 0.32 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.07 MB + + Dynamical RAM for hpsi: 0.07 MB + + Dynamical RAM for wfcinit/wfcrot: 0.15 MB + + Estimated static dynamical RAM per process > 2.15 MB + + Estimated max dynamical RAM per process > 2.30 MB + + Estimated total dynamical RAM > 18.41 MB + + The potential is recalculated from file : + ./tmp/diamond.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 27 on this pool + total cpu time spent up to now is 0.1 secs + + Computing kpt #: 2 of 27 on this pool + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 3 of 27 on this pool + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 4 of 27 on this pool + total cpu time spent up to now is 0.2 secs + + Computing kpt #: 5 of 27 on this pool + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 6 of 27 on this pool + total cpu time spent up to now is 0.3 secs + + Computing kpt #: 7 of 27 on this pool + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 8 of 27 on this pool + total cpu time spent up to now is 0.4 secs + + Computing kpt #: 9 of 27 on this pool + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 10 of 27 on this pool + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 11 of 27 on this pool + total cpu time spent up to now is 0.5 secs + + Computing kpt #: 12 of 27 on this pool + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 13 of 27 on this pool + total cpu time spent up to now is 0.6 secs + + Computing kpt #: 14 of 27 on this pool + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 15 of 27 on this pool + total cpu time spent up to now is 0.7 secs + + Computing kpt #: 16 of 27 on this pool + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 17 of 27 on this pool + total cpu time spent up to now is 0.8 secs + + Computing kpt #: 18 of 27 on this pool + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 19 of 27 on this pool + total cpu time spent up to now is 0.9 secs + + Computing kpt #: 20 of 27 on this pool + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 21 of 27 on this pool + total cpu time spent up to now is 1.0 secs + + Computing kpt #: 22 of 27 on this pool + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 23 of 27 on this pool + total cpu time spent up to now is 1.1 secs + + Computing kpt #: 24 of 27 on this pool + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 25 of 27 on this pool + total cpu time spent up to now is 1.2 secs + + Computing kpt #: 26 of 27 on this pool + total cpu time spent up to now is 1.3 secs + + Computing kpt #: 27 of 27 on this pool + total cpu time spent up to now is 1.3 secs + + ethr = 1.00E-13, avg # of iterations = 30.4 + + total cpu time spent up to now is 1.3 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3647 13.3647 13.3647 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428-0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607-0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.1785 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.0000 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 1.0607 0.1179 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.0000 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250-0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428-0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250-0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.7071 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.1179 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.2357 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250 0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.7071 0.2357 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.1179 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.2357 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 0.9428 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.2357 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.3536 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071 0.4714 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 1.1785 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.9428 0.2357 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.7071 0.4714 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.4714 0.7071 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.2357 0.9428 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 0.0000 1.1785 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3647 + + Writing all to output data dir ./tmp/diamond.save/ + + init_run : 0.03s CPU 0.03s WALL ( 1 calls) + electrons : 1.17s CPU 1.24s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 27 calls) + wfcinit:wfcr : 0.04s CPU 0.05s WALL ( 27 calls) + potinit : 0.01s CPU 0.02s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.17s CPU 1.23s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 27 calls) + cegterg : 0.70s CPU 0.76s WALL ( 58 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.02s CPU 0.02s WALL ( 886 calls) + cegterg:over : 0.03s CPU 0.03s WALL ( 859 calls) + cegterg:upda : 0.01s CPU 0.01s WALL ( 859 calls) + cegterg:last : 0.01s CPU 0.02s WALL ( 828 calls) + h_psi : 0.64s CPU 0.70s WALL ( 944 calls) + g_psi : 0.01s CPU 0.01s WALL ( 859 calls) + + Called by h_psi: + h_psi:calbec : 0.02s CPU 0.02s WALL ( 944 calls) + vloc_psi : 0.60s CPU 0.65s WALL ( 944 calls) + add_vuspsi : 0.01s CPU 0.02s WALL ( 944 calls) + + General routines + calbec : 0.01s CPU 0.02s WALL ( 944 calls) + fft : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 0.53s CPU 0.58s WALL ( 7274 calls) + davcio : 0.00s CPU 0.00s WALL ( 54 calls) + + Parallel routines + + PWSCF : 1.25s CPU 1.34s WALL + + + This run was terminated on: 21:20: 8 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/parse_ml_data.py b/4_epw/parse_ml_data.py new file mode 100644 index 0000000000000000000000000000000000000000..beb09c09b0120805e6e64ef48001f937fd252557 --- /dev/null +++ b/4_epw/parse_ml_data.py @@ -0,0 +1,211 @@ +#!/usr/bin/env python +""" +parse_ml_data.py — Inject ML EPC brakets into EPW for HPRO/DeepH-E3 comparison. + +For a given ML source (fd, hpro, e3): + 1. If source != 'fd': run julia run_hpro_brakets_epw.jl + (generates displacements/epw/braket_list_rotated_* from ao_brackets npz) + 2. Restore original DFPT EPB: diamond_dft.save/diamond.epb1 → tmp/diamond.epb1 + 3. Inject ML brakets from displacements/epw/ into tmp/diamond.epb1 + 4. Patch NSCF eigenvalues in diamond.save/ from Julia's scf_0 save + +Usage: + python parse_ml_data.py [--source {fd,hpro,e3}] + python parse_ml_data.py --source hpro + python parse_ml_data.py --source e3 + +Then run EPW2: + mpirun -n 1 epw.x -npool 1 -in epw2.in > epw2_.out +And compare: + python $ELEPHANY_PATH/epw/compare_epw.py ./ +""" +import argparse +import os +import re +import shutil +import subprocess +import xml.etree.ElementTree as ET + +import numpy as np +from scipy.io import FortranFile +from ase.io import read as ase_read + +SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) + + +def _determine_q_point_cart(nscf_out, iq): + """Extract Cartesian k-point iq (1-based) from nscf.out.""" + count = 0 + with open(nscf_out) as f: + for line in f: + if " k(" in line: + count += 1 + if count == iq: + parts = line.split() + coords = [p.rstrip(',)') for p in parts[4:7]] + return [float(c) for c in coords] + return [0.0, 0.0, 0.0] + + +def inject_brakets(path_to_epw, path_to_frozen, nbnd, nbndep, nks, nqs, nat, epb_name): + """Inject FD/HPRO/E3 brakets from displacements/epw/ into the EPB binary.""" + nmodes = 3 * nat + + dtypes = [ + ' epw2_{args.source}.out") + print(f" python $ELEPHANY_PATH/epw/compare_epw.py ./") + + +if __name__ == "__main__": + main() diff --git a/4_epw/path_k.kpt b/4_epw/path_k.kpt new file mode 100644 index 0000000000000000000000000000000000000000..ceec6a08d4978dede45a6a935f72a839acac0911 --- /dev/null +++ b/4_epw/path_k.kpt @@ -0,0 +1,2 @@ +1 cartesian + 0.0000000000 0.0000000000 0.0000000000 1.0 diff --git a/4_epw/path_q.kpt b/4_epw/path_q.kpt new file mode 100644 index 0000000000000000000000000000000000000000..ceec6a08d4978dede45a6a935f72a839acac0911 --- /dev/null +++ b/4_epw/path_q.kpt @@ -0,0 +1,2 @@ +1 cartesian + 0.0000000000 0.0000000000 0.0000000000 1.0 diff --git a/4_epw/ph.in b/4_epw/ph.in new file mode 100644 index 0000000000000000000000000000000000000000..ee3f91d0e939ba79126b15ea9855635f48ce8874 --- /dev/null +++ b/4_epw/ph.in @@ -0,0 +1,13 @@ +&inputph + recover = .false. + tr2_ph = 1.0d-17 + prefix = 'diamond' + amass(1) = 12.011 + outdir = './tmp/' + fildyn = 'diamond.dyn' + fildvscf = 'dvscf' + ldisp = .true. + nq1 = 1 + nq2 = 1 + nq3 = 1 +/ diff --git a/4_epw/ph.out b/4_epw/ph.out new file mode 100644 index 0000000000000000000000000000000000000000..be6b4110a7ca18c2b2f5d4cc6b7c21cbbfb587a5 --- /dev/null +++ b/4_epw/ph.out @@ -0,0 +1,394 @@ + + Program PHONON v.7.2 starts on 5Mar2026 at 21:20: 9 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 3180 MiB available memory on the printing compute node when the environment starts + + Reading input from ph.in + Title line not specified: using 'default'. + + Reading xml data from directory: + + ./tmp/diamond.save/ + + K-points division: npool = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 139 4909 4909 1037 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions in ./tmp/ + + + Dynamical matrices for ( 1, 1, 1) uniform grid of q-points + ( 1 q-points): + N xq(1) xq(2) xq(3) + 1 0.000000000 0.000000000 0.000000000 + + Saving dvscf to file. Distribute only q points, not irreducible represetations. + + Calculation of q = 0.0000000 0.0000000 0.0000000 + + default + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cut-off = 60.0000 Ry + charge density cut-off = 240.0000 Ry + convergence threshold = 1.0E-17 + beta = 0.7000 + number of iterations used = 4 + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + + celldm(1)= 4.76636 celldm(2)= 0.00000 celldm(3)= 0.00000 + celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.0000 0.7071 0.7071 ) + a(2) = ( 0.7071 0.0000 0.7071 ) + a(3) = ( 0.7071 0.7071 0.0000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.7071 0.7071 0.7071 ) + b(2) = ( 0.7071 -0.7071 0.7071 ) + b(3) = ( 0.7071 0.7071 -0.7071 ) + + + Atoms inside the unit cell: + + Cartesian axes + + site n. atom mass positions (alat units) + 1 C 12.0110 tau( 1) = ( 0.00000 0.00000 0.00000 ) + 2 C 12.0110 tau( 2) = ( 0.35355 0.35355 0.35355 ) + + Computing dynamical matrix for + q = ( 0.0000000 0.0000000 0.0000000 ) + + 49 Sym.Ops. (with q -> -q+G ) + + + G cutoff = 138.1101 ( 4909 G-vectors) FFT grid: ( 24, 24, 24) + number of k points= 216 + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + Mode symmetry, O_h (m-3m) point group: + + + Electric field: + Dielectric constant + Born effective charges in two ways + + + Atomic displacements: + There are 2 irreducible representations + + Representation 1 3 modes - To be done + + Representation 2 3 modes - To be done + + + + Alpha used in Ewald sum = 2.5000 + PHONON : 0.23s CPU 0.25s WALL + + + Electric Fields Calculation + + iter # 1 total cpu time : 3.4 secs av.it.: 6.2 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.057E-08 + + iter # 2 total cpu time : 4.8 secs av.it.: 10.0 + thresh= 2.249E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-09 + + iter # 3 total cpu time : 6.2 secs av.it.: 9.9 + thresh= 3.896E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-10 + + iter # 4 total cpu time : 7.6 secs av.it.: 9.9 + thresh= 1.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.318E-13 + + iter # 5 total cpu time : 9.1 secs av.it.: 10.2 + thresh= 7.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.583E-16 + + iter # 6 total cpu time : 10.5 secs av.it.: 9.4 + thresh= 1.607E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-17 + + iter # 7 total cpu time : 11.8 secs av.it.: 9.5 + thresh= 4.056E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-20 + + End of electric fields calculation + + Dielectric constant in cartesian axis + + ( 6.067507073 -0.000000000 -0.000000000 ) + ( -0.000000000 6.067507073 -0.000000000 ) + ( -0.000000000 -0.000000000 6.067507073 ) + + Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) + + atom 1 C Mean Z*: -0.05419 + Ex ( -0.05419 -0.00000 0.00000 ) + Ey ( -0.00000 -0.05419 0.00000 ) + Ez ( 0.00000 0.00000 -0.05419 ) + atom 2 C Mean Z*: -0.05419 + Ex ( -0.05419 0.00000 0.00000 ) + Ey ( 0.00000 -0.05419 0.00000 ) + Ez ( -0.00000 0.00000 -0.05419 ) + + Effective charges Sum: Mean: -0.10838 + -0.10838 -0.00000 0.00000 + -0.00000 -0.10838 0.00000 + 0.00000 0.00000 -0.10838 + + Effective charges (d Force / dE) in cartesian axis with asr applied: + atom 1 C Mean Z*: 0.00000 + E*x ( 0.00000 -0.00000 0.00000 ) + E*y ( -0.00000 0.00000 0.00000 ) + E*z ( 0.00000 0.00000 0.00000 ) + atom 2 C Mean Z*: -0.00000 + E*x ( -0.00000 0.00000 0.00000 ) + E*y ( 0.00000 -0.00000 0.00000 ) + E*z ( -0.00000 0.00000 -0.00000 ) + + + Representation # 1 modes # 1 2 3 + + Self-consistent Calculation + + iter # 1 total cpu time : 13.7 secs av.it.: 6.8 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.344E-07 + + iter # 2 total cpu time : 15.1 secs av.it.: 10.1 + thresh= 6.591E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.715E-09 + + iter # 3 total cpu time : 16.5 secs av.it.: 9.9 + thresh= 6.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-10 + + iter # 4 total cpu time : 18.0 secs av.it.: 10.3 + thresh= 1.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.975E-13 + + iter # 5 total cpu time : 19.4 secs av.it.: 10.0 + thresh= 7.053E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-15 + + iter # 6 total cpu time : 20.9 secs av.it.: 9.4 + thresh= 3.927E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.434E-17 + + iter # 7 total cpu time : 22.4 secs av.it.: 10.0 + thresh= 5.860E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.284E-19 + + End of self-consistent calculation + + Convergence has been achieved + + + Representation # 2 modes # 4 5 6 + + Self-consistent Calculation + + iter # 1 total cpu time : 23.6 secs av.it.: 7.0 + thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.668E-07 + + iter # 2 total cpu time : 25.2 secs av.it.: 10.4 + thresh= 5.165E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.623E-09 + + iter # 3 total cpu time : 26.7 secs av.it.: 10.5 + thresh= 6.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.045E-10 + + iter # 4 total cpu time : 28.3 secs av.it.: 10.7 + thresh= 1.430E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.819E-13 + + iter # 5 total cpu time : 29.9 secs av.it.: 10.1 + thresh= 8.258E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.189E-16 + + iter # 6 total cpu time : 31.3 secs av.it.: 9.2 + thresh= 2.047E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.654E-17 + + iter # 7 total cpu time : 32.8 secs av.it.: 9.8 + thresh= 5.151E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.377E-20 + + End of self-consistent calculation + + Convergence has been achieved + + Number of q in the star = 1 + List of q in the star: + 1 0.000000000 0.000000000 0.000000000 + + Dielectric constant in cartesian axis + + ( 6.067507073 -0.000000000 -0.000000000 ) + ( -0.000000000 6.067507073 -0.000000000 ) + ( -0.000000000 -0.000000000 6.067507073 ) + + Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) + + atom 1 C Mean Z*: -0.05419 + Ex ( -0.05419 -0.00000 0.00000 ) + Ey ( -0.00000 -0.05419 0.00000 ) + Ez ( 0.00000 0.00000 -0.05419 ) + atom 2 C Mean Z*: -0.05419 + Ex ( -0.05419 0.00000 0.00000 ) + Ey ( 0.00000 -0.05419 0.00000 ) + Ez ( -0.00000 0.00000 -0.05419 ) + + Effective charges Sum: Mean: -0.10838 + -0.10838 -0.00000 0.00000 + -0.00000 -0.10838 0.00000 + 0.00000 0.00000 -0.10838 + + Effective charges (d Force / dE) in cartesian axis with asr applied: + atom 1 C Mean Z*: 0.00000 + E*x ( 0.00000 -0.00000 0.00000 ) + E*y ( -0.00000 0.00000 0.00000 ) + E*z ( 0.00000 0.00000 0.00000 ) + atom 2 C Mean Z*: -0.00000 + E*x ( -0.00000 0.00000 0.00000 ) + E*y ( 0.00000 -0.00000 0.00000 ) + E*z ( -0.00000 0.00000 -0.00000 ) + + Effective charges (d P / du) in cartesian axis + + atom 1 C + Px ( -0.05419 -0.00000 0.00000 ) + Py ( -0.00000 -0.05419 0.00000 ) + Pz ( -0.00000 0.00000 -0.05419 ) + atom 2 C + Px ( -0.05419 0.00000 -0.00000 ) + Py ( 0.00000 -0.05419 0.00000 ) + Pz ( -0.00000 0.00000 -0.05419 ) + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1] + freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1] + freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1] + freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1] + freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1] + freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1] + ************************************************************************** + + Mode symmetry, O_h (m-3m) point group: + + freq ( 1- 3) = -0.8 [cm-1] --> T_1u G_15 G_4- I + freq ( 4- 6) = 1288.9 [cm-1] --> T_2g G_25' G_5+ R + + PHONON : 30.74s CPU 32.84s WALL + + INITIALIZATION: + phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) + phq_init : 0.15s CPU 0.15s WALL ( 1 calls) + + phq_init : 0.15s CPU 0.15s WALL ( 1 calls) + set_drhoc : 0.05s CPU 0.05s WALL ( 3 calls) + init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_2 : 0.05s CPU 0.06s WALL ( 891 calls) + + DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: + solve_e : 10.84s CPU 11.58s WALL ( 1 calls) + dielec : 0.00s CPU 0.01s WALL ( 1 calls) + zstar_eu : 0.69s CPU 0.71s WALL ( 1 calls) + + DYNAMICAL MATRIX: + dynmat0 : 0.11s CPU 0.11s WALL ( 1 calls) + dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) + d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) + dynmatcc : 0.04s CPU 0.04s WALL ( 1 calls) + phqscf : 18.97s CPU 20.28s WALL ( 1 calls) + dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) + + phqscf : 18.97s CPU 20.28s WALL ( 1 calls) + solve_linter : 18.93s CPU 20.22s WALL ( 2 calls) + sth_kernel : 27.41s CPU 29.18s WALL ( 21 calls) + h_prec : 0.01s CPU 0.01s WALL ( 648 calls) + apply_dpot_b : 1.10s CPU 1.20s WALL ( 1458 calls) + ortho : 0.04s CPU 0.05s WALL ( 1782 calls) + cgsolve : 15.32s CPU 16.85s WALL ( 1782 calls) + incdrhoscf : 1.24s CPU 1.42s WALL ( 1701 calls) + 0.00s GPU ( 1701 calls) + dv_of_drho : 0.11s CPU 0.12s WALL ( 63 calls) + mix_pot : 0.03s CPU 0.11s WALL ( 21 calls) + drhodv : 0.03s CPU 0.03s WALL ( 2 calls) + add_zstar_ue : 0.01s CPU 0.01s WALL ( 2 calls) + psymdvscf : 0.31s CPU 0.31s WALL ( 14 calls) + + dvqpsi_us : 0.64s CPU 0.67s WALL ( 324 calls) + 0.00s GPU ( 324 calls) + dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 324 calls) + + add_vuspsi : 0.32s CPU 0.35s WALL ( 20771 calls) + + + General routines + calbec : 0.62s CPU 0.69s WALL ( 42541 calls) + fft : 0.20s CPU 0.21s WALL ( 2468 calls) + ffts : 0.03s CPU 0.03s WALL ( 336 calls) + fftw : 13.46s CPU 14.78s WALL ( 176064 calls) + davcio : 0.11s CPU 0.19s WALL ( 7743 calls) + write_rec : 0.08s CPU 0.10s WALL ( 23 calls) + + Additional routines + ch_psi : 15.04s CPU 16.52s WALL ( 20771 calls) + last : 0.99s CPU 1.11s WALL ( 20771 calls) + Hesh : 0.07s CPU 0.07s WALL ( 20771 calls) + ch_psi_all_k : 0.79s CPU 0.89s WALL ( 20771 calls) + 0.00s GPU ( 20771 calls) + ch_psi_calbe : 0.36s CPU 0.41s WALL ( 20771 calls) + 0.00s GPU ( 20771 calls) + h_psi_bgrp : 13.78s CPU 15.11s WALL ( 20771 calls) + h_psi : 13.70s CPU 15.02s WALL ( 20771 calls) + h_psi:pot : 13.59s CPU 14.90s WALL ( 20771 calls) + h_psi:calbec : 0.41s CPU 0.45s WALL ( 20771 calls) + s_psi_bgrp : 0.12s CPU 0.13s WALL ( 43324 calls) + + + PHONON : 30.74s CPU 32.84s WALL + + + This run was terminated on: 21:20:41 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/run_hpro_brakets_epw.jl b/4_epw/run_hpro_brakets_epw.jl new file mode 100644 index 0000000000000000000000000000000000000000..0bb73de528ddbb755e12193319619d82451bf641 --- /dev/null +++ b/4_epw/run_hpro_brakets_epw.jl @@ -0,0 +1,111 @@ +#!/usr/bin/env julia +#= +Generate EPW braket_list_rotated_{ik}_1 files from ML ao_brackets data. +Reads ao_brackets_{source}.npz from 3_epc/displacements/scf_0/ (8 bands) +and slices to 4 bands for EPW compatibility. + +Usage: + julia run_hpro_brakets_epw.jl hpro # default + julia run_hpro_brakets_epw.jl e3 +=# +using ElectronPhonon, PythonCall, NPZ, Printf + +source = length(ARGS) >= 1 ? ARGS[1] : "hpro" +@assert source in ("hpro", "e3") "source must be 'hpro' or 'e3'" + +SCRIPT_DIR = @__DIR__ +path_to_calc = SCRIPT_DIR * "/" +abs_disp = 1e-3 +sc_size = [1, 1, 1] +k_mesh = [6, 6, 6] +a = 3.567 +nband_epw = 4 # EPW uses 4 bands; ao_brackets has 8 → slice first 4 + +pseudo_dir = SCRIPT_DIR * "/../pseudos/" + +unitcell = Dict( + :symbols => pylist(["C", "C"]), + :cell => pylist([[0.0, a/2, a/2], [a/2, 0.0, a/2], [a/2, a/2, 0.0]]), + :scaled_positions => pylist([(0.0, 0.0, 0.0), (0.25, 0.25, 0.25)]), + :masses => pylist([12.011, 12.011]), +) + +scf_parameters = Dict( + :format => "espresso-in", + :kpts => pytuple((k_mesh[1], k_mesh[2], k_mesh[3])), + :calculation => "scf", + :prefix => "scf", + :outdir => "./tmp/", + :pseudo_dir => pseudo_dir, + :ecutwfc => 60, + :conv_thr => 1.0e-13, + :pseudopotentials => Dict("C" => "C.upf"), + :diagonalization => "david", + :mixing_mode => "plain", + :mixing_beta => 0.7, + :crystal_coordinates => true, + :verbosity => "high", + :tstress => false, + :ibrav => 0, + :tprnfor => true, + :nbnd => nband_epw, + :electron_maxstep => 1000, + :nosym => true, + :noinv => true, +) + +# use_symm=false so electron_phonon loops over all 216 k-points +model = create_model( + path_to_calc = path_to_calc, + abs_disp = abs_disp, + path_to_qe = "/home/apolyukhin/Development/q-e_tmp/", + mpi_ranks = 1, + sc_size = sc_size, + k_mesh = k_mesh, + unitcell = unitcell, + scf_parameters = scf_parameters, + use_symm = false, +) + +phonons = load_phonons(model) +println("Phonons loaded from $(path_to_calc)displacements/scf_0/") + +# Load ao_brackets from 3_epc +npz_file = joinpath(SCRIPT_DIR, "..", "3_epc", "displacements", "scf_0", "ao_brackets_$(source).npz") +npz_file = abspath(npz_file) +println("Loading $(uppercase(source)) brackets from: $npz_file") +data = npzread(npz_file) +U_raw = data["U_list"] # (n_dirs, nk, nk, nbands, nbands) = (6, 216, 216, 8, 8) +V_raw = data["V_list"] +ek_raw = data["ek_list"] # (nk, nbands) +ep_raw = data["ep_list"] # (n_dirs, nk, nbands) +epm_raw = data["epm_list"] + +ndisp = size(U_raw, 1) +nk = size(U_raw, 2) +println(" U_list shape: $(size(U_raw)), ndisp=$ndisp, nk=$nk → nband_epw=$nband_epw") + +# Slice to nband_epw=4 and build Julia data structures +U_list = [U_raw[d, :, :, 1:nband_epw, 1:nband_epw] for d in 1:ndisp] +V_list = [V_raw[d, :, :, 1:nband_epw, 1:nband_epw] for d in 1:ndisp] +ek_list = [ek_raw[ik, 1:nband_epw] for ik in 1:nk] +ep_list = [[ep_raw[d, ik, 1:nband_epw] for ik in 1:nk] for d in 1:ndisp] +epm_list = [[epm_raw[d, ik, 1:nband_epw] for ik in 1:nk] for d in 1:ndisp] + +# k_list: 6x6x6 ordering (k1 cycles slowest, k3 fastest) matching EPW nscf +k_list = [[i/6.0, j/6.0, k/6.0] for i in 0:5 for j in 0:5 for k in 0:5] + +electrons = Electrons(U_list, V_list, ek_list, ep_list, epm_list, k_list) + +mkpath(path_to_calc * "displacements/epw") +println("Writing $(uppercase(source)) braket files to: $(path_to_calc)displacements/epw/") + +nk_total = prod(k_mesh) +t_start = time() +for ik in 1:nk_total + electron_phonon(model, ik, 1, electrons, phonons; save_epw=true, phonons_dfpt=false) + if ik % 50 == 0 + @printf(" ik=%d/%d (%.1fs)\n", ik, nk_total, time() - t_start) + end +end +println("Done! $(nk_total) $(uppercase(source)) braket files in $(round(time()-t_start, digits=1))s") diff --git a/4_epw/scf.in b/4_epw/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5a6e3be1d467f0eafef3affe34e25dc14e8a4ad3 --- /dev/null +++ b/4_epw/scf.in @@ -0,0 +1,37 @@ +&CONTROL + calculation = 'scf' + verbosity = 'high' + tprnfor = .true. + outdir = './tmp/' + prefix = 'diamond' + pseudo_dir = '../pseudos/' +/ +&SYSTEM + ibrav = 0 + ecutwfc = 60 + ntyp = 1 + nat = 2 + nbnd = 4 +/ +&ELECTRONS + electron_maxstep = 1000 + conv_thr = 1e-13 + mixing_mode = 'plain' + mixing_beta = 0.7 + diagonalization = 'david' +/ + +ATOMIC_SPECIES +C 12.011 C.upf + +K_POINTS automatic +6 6 6 0 0 0 + +CELL_PARAMETERS angstrom +0.00000000000000 1.78350000000000 1.78350000000000 +1.78350000000000 0.00000000000000 1.78350000000000 +1.78350000000000 1.78350000000000 0.00000000000000 + +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.0000000000 +C 0.2500000000 0.2500000000 0.2500000000 diff --git a/4_epw/scf.out b/4_epw/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..0728d0e271a1d2304ea48d45011d228dcfbf63b6 --- /dev/null +++ b/4_epw/scf.out @@ -0,0 +1,1087 @@ + + Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 6 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 3202 MiB available memory on the printing compute node when the environment starts + + Reading input from scf.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-13 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 0.707107 0.707107 ) + a(2) = ( 0.707107 0.000000 0.707107 ) + a(3) = ( 0.707107 0.707107 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.707107 0.707107 0.707107 ) + b(2) = ( 0.707107 -0.707107 0.707107 ) + b(3) = ( 0.707107 0.707107 -0.707107 ) + + + PseudoPot. # 1 for C read from file: + ../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 180 deg rotation - cart. axis [0,0,1] + + cryst. s( 2) = ( 0 1 -1 ) + ( 1 0 -1 ) + ( 0 0 -1 ) + + cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 3 180 deg rotation - cart. axis [0,1,0] + + cryst. s( 3) = ( 0 -1 1 ) + ( 0 -1 0 ) + ( 1 -1 0 ) + + cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 4 180 deg rotation - cart. axis [1,0,0] + + cryst. s( 4) = ( -1 0 0 ) + ( -1 0 1 ) + ( -1 1 0 ) + + cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 5 180 deg rotation - cart. axis [1,1,0] + + cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 6 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 7 90 deg rotation - cart. axis [0,0,-1] + + cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 8 90 deg rotation - cart. axis [0,0,1] + + cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 9 180 deg rotation - cart. axis [1,0,1] + + cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 10 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 11 90 deg rotation - cart. axis [0,1,0] + + cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 12 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 13 180 deg rotation - cart. axis [0,1,1] + + cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 14 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 15 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 16 90 deg rotation - cart. axis [1,0,0] + + cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 17 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(17) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 18 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(18) = ( 1 -1 0 ) + ( 0 -1 1 ) + ( 0 -1 0 ) + + cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 19 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(19) = ( -1 1 0 ) + ( -1 0 0 ) + ( -1 0 1 ) + + cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 20 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(20) = ( 0 0 -1 ) + ( 0 1 -1 ) + ( 1 0 -1 ) + + cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 21 120 deg rotation - cart. axis [1,1,1] + + cryst. s(21) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 22 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(22) = ( -1 0 1 ) + ( -1 1 0 ) + ( -1 0 0 ) + + cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 23 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(23) = ( 1 0 -1 ) + ( 0 0 -1 ) + ( 0 1 -1 ) + + cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 24 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(24) = ( 0 -1 0 ) + ( 1 -1 0 ) + ( 0 -1 1 ) + + cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 25 inversion + + cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + + cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] + + cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + + cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + + + isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] + + cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + + cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] + + cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + + cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + + + isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] + + cryst. s(29) = ( 1 0 -1 ) + ( 0 1 -1 ) + ( 0 0 -1 ) + + cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s(30) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] + + cryst. s(31) = ( 0 -1 0 ) + ( 0 -1 1 ) + ( 1 -1 0 ) + + cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] + + cryst. s(32) = ( -1 0 1 ) + ( -1 0 0 ) + ( -1 1 0 ) + + cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + + + isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] + + cryst. s(33) = ( 1 -1 0 ) + ( 0 -1 0 ) + ( 0 -1 1 ) + + cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s(34) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] + + cryst. s(35) = ( 0 0 -1 ) + ( 1 0 -1 ) + ( 0 1 -1 ) + + cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] + + cryst. s(36) = ( -1 1 0 ) + ( -1 0 1 ) + ( -1 0 0 ) + + cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + ( -1.0000000 0.0000000 0.0000000 ) + + + isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] + + cryst. s(37) = ( -1 0 0 ) + ( -1 1 0 ) + ( -1 0 1 ) + + cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s(38) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] + + cryst. s(39) = ( 0 1 -1 ) + ( 0 0 -1 ) + ( 1 0 -1 ) + + cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 -1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] + + cryst. s(40) = ( 0 -1 1 ) + ( 1 -1 0 ) + ( 0 -1 0 ) + + cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 -1.0000000 0.0000000 ) + + + isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + ( 0 -1 0 ) ( -0.2500000 ) + + cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] + + cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + ( 0 1 0 ) ( -0.2500000 ) + + cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] + + cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + ( 1 0 -1 ) ( -0.2500000 ) + + cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] + + cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + ( -1 0 1 ) ( -0.2500000 ) + + cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) + ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] + + cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) + ( 0 0 -1 ) ( -0.2500000 ) + ( -1 0 0 ) ( -0.2500000 ) + + cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] + + cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) + ( 1 -1 0 ) ( -0.2500000 ) + ( 1 0 0 ) ( -0.2500000 ) + + cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] + + cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) + ( 0 0 1 ) ( -0.2500000 ) + ( 0 -1 1 ) ( -0.2500000 ) + + cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) + + + isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] + + cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) + ( -1 1 0 ) ( -0.2500000 ) + ( 0 1 -1 ) ( -0.2500000 ) + + cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) + ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) + ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 16 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0740741 + k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0740741 + k( 4) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.0370370 + k( 5) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0555556 + k( 6) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.2222222 + k( 7) = ( -0.2357023 -0.4714045 0.4714045), wk = 0.2222222 + k( 8) = ( -0.1178511 -0.3535534 0.3535534), wk = 0.2222222 + k( 9) = ( 0.0000000 -0.2357023 0.2357023), wk = 0.1111111 + k( 10) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0555556 + k( 11) = ( -0.1178511 -0.5892557 0.5892557), wk = 0.2222222 + k( 12) = ( -0.0000000 -0.4714045 0.4714045), wk = 0.1111111 + k( 13) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0277778 + k( 14) = ( -0.2357023 -0.4714045 0.7071068), wk = 0.2222222 + k( 15) = ( -0.1178511 -0.3535534 0.5892557), wk = 0.2222222 + k( 16) = ( -0.7071068 0.2357023 0.0000000), wk = 0.1111111 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0740741 + k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 + k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0370370 + k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 + k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.2222222 + k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.2222222 + k( 8) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.2222222 + k( 9) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.1111111 + k( 10) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 + k( 11) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.2222222 + k( 12) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1111111 + k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778 + k( 14) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.2222222 + k( 15) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.2222222 + k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.1111111 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Dynamical RAM for wfc: 0.04 MB + + Dynamical RAM for wfc (w. buffer): 0.11 MB + + Dynamical RAM for str. fact: 0.07 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.15 MB + + Dynamical RAM for qrad: 0.36 MB + + Dynamical RAM for rho,v,vnew: 0.54 MB + + Dynamical RAM for rhoin: 0.18 MB + + Dynamical RAM for rho*nmix: 1.20 MB + + Dynamical RAM for G-vectors: 0.32 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.07 MB + + Dynamical RAM for hpsi: 0.07 MB + + Dynamical RAM for wfcinit/wfcrot: 0.15 MB + + Estimated static dynamical RAM per process > 2.40 MB + + Estimated max dynamical RAM per process > 3.75 MB + + Estimated total dynamical RAM > 21.64 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 65 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3094 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06019802 Ry + estimated scf accuracy < 0.10742071 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3090 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.34E-03, avg # of iterations = 1.4 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06650442 Ry + estimated scf accuracy < 0.00376309 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3090 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.70E-05, avg # of iterations = 2.8 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06800392 Ry + estimated scf accuracy < 0.00008171 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 68 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3088 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.02E-06, avg # of iterations = 4.7 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06809297 Ry + estimated scf accuracy < 0.00001207 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3088 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.51E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06809607 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3088 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.14E-08, avg # of iterations = 2.9 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809633 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3088 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.83E-10, avg # of iterations = 4.6 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 1.6E-09 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3087 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.00E-11, avg # of iterations = 3.4 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 1.1E-10 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3087 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.36E-12, avg # of iterations = 3.5 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 1.2E-12 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3087 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 3.1 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 4.8E-13 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 69 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 3087 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3647 13.3647 13.3647 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6105 12.3476 12.3476 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0429 11.0429 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): + + -2.3576 -0.0282 10.5580 10.5580 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7963 10.7963 11.1284 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1309 9.5240 9.9339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3687 9.3892 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8139 7.6831 10.4003 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 0.2357 ( 596 PWs) bands (ev): + + -6.1030 7.6608 8.5528 11.9909 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1719 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 0.4714 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.3536 0.5893 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4308 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): + + 1.1243 1.1243 5.5460 5.5460 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + highest occupied level (ev): 13.3647 + +! total energy = -24.06809635 Ry + estimated scf accuracy < 1.3E-14 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150505 Ry + hartree contribution = 1.93107028 Ry + xc contribution = -8.67784732 Ry + ewald contribution = -25.57282436 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000 + The non-local contrib. to forces + atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 + The ionic contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The local contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000 + The core correction contribution to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + Writing all to output data dir ./tmp/diamond.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.18s CPU 0.19s WALL ( 1 calls) + forces : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) + wfcinit:wfcr : 0.00s CPU 0.00s WALL ( 2 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.09s CPU 0.10s WALL ( 11 calls) + sum_band : 0.02s CPU 0.02s WALL ( 11 calls) + v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) + v_h : 0.00s CPU 0.00s WALL ( 12 calls) + v_xc : 0.03s CPU 0.04s WALL ( 13 calls) + mix_rho : 0.00s CPU 0.01s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 48 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 48 calls) + cegterg : 0.06s CPU 0.06s WALL ( 22 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 0.01s CPU 0.01s WALL ( 11 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 22 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 22 calls) + + Called by *egterg: + cdiaghg : 0.00s CPU 0.00s WALL ( 93 calls) + cegterg:over : 0.00s CPU 0.00s WALL ( 71 calls) + cegterg:upda : 0.00s CPU 0.00s WALL ( 71 calls) + cegterg:last : 0.00s CPU 0.00s WALL ( 54 calls) + h_psi : 0.05s CPU 0.06s WALL ( 95 calls) + g_psi : 0.00s CPU 0.00s WALL ( 71 calls) + + Called by h_psi: + h_psi:calbec : 0.00s CPU 0.00s WALL ( 95 calls) + vloc_psi : 0.05s CPU 0.05s WALL ( 95 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 95 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 103 calls) + fft : 0.01s CPU 0.01s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 0.05s CPU 0.05s WALL ( 676 calls) + + Parallel routines + + PWSCF : 0.24s CPU 0.27s WALL + + + This run was terminated on: 21:20: 7 5Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/4_epw/selecq.fmt b/4_epw/selecq.fmt new file mode 100644 index 0000000000000000000000000000000000000000..90b83bbfc1fb32d906f4c1418855b745e9b6190a --- /dev/null +++ b/4_epw/selecq.fmt @@ -0,0 +1,3 @@ + 1 + 1 + 1 diff --git a/4_epw/tmp/_ph0/diamond.dvscf1 b/4_epw/tmp/_ph0/diamond.dvscf1 new file mode 100644 index 0000000000000000000000000000000000000000..5c3c58f4c17367274d8dc30141ede5a3f405999e --- /dev/null +++ b/4_epw/tmp/_ph0/diamond.dvscf1 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:239da30002632576e95fa78e1eecd9eb65b5f5da1042ee82fb20ab8dd14b4035 +size 1327104 diff --git a/4_epw/tmp/_ph0/diamond.phsave/control_ph.xml b/4_epw/tmp/_ph0/diamond.phsave/control_ph.xml new file mode 100644 index 0000000000000000000000000000000000000000..1f405c658dec91e7e0cb21aae4dd55e6baebe581 --- /dev/null +++ b/4_epw/tmp/_ph0/diamond.phsave/control_ph.xml @@ -0,0 +1,27 @@ + + +
+ + +
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0000000000000000000000000000000000000000..355956aaae9e0dd31d6c1ac29a8160bc42a0695a --- /dev/null +++ b/4_epw/tmp/_ph0/diamond.phsave/patterns.1.xml @@ -0,0 +1,75 @@ + + + + 1 + 48 + true + 2 + + 3 + + + -0.142057288484608 0.000000000000000E+000 + 0.570829680022194 0.000000000000000E+000 + -0.392394193629520 0.000000000000000E+000 + 0.142057288484608 0.000000000000000E+000 + -0.570829680022194 0.000000000000000E+000 + 0.392394193629520 0.000000000000000E+000 + + + + + -0.458000785183470 0.000000000000000E+000 + -0.377910762575801 0.000000000000000E+000 + -0.383951476492410 0.000000000000000E+000 + 0.458000785183470 0.000000000000000E+000 + 0.377910762575802 0.000000000000000E+000 + 0.383951476492410 0.000000000000000E+000 + + + + + -0.519668170624030 0.000000000000000E+000 + 0.177022405178374 0.000000000000000E+000 + 0.445654642638375 0.000000000000000E+000 + 0.519668170624030 0.000000000000000E+000 + -0.177022405178374 0.000000000000000E+000 + -0.445654642638375 0.000000000000000E+000 + + + + + 3 + + + -0.609959086522117 0.000000000000000E+000 + -0.357626851599666 0.000000000000000E+000 + 7.276522796973058E-003 0.000000000000000E+000 + -0.609959086522117 0.000000000000000E+000 + -0.357626851599667 0.000000000000000E+000 + 7.276522796973106E-003 0.000000000000000E+000 + + + + + -6.527091776131377E-002 0.000000000000000E+000 + 9.713551306116909E-002 0.000000000000000E+000 + -0.697355289215576 0.000000000000000E+000 + -6.527091776131359E-002 0.000000000000000E+000 + 9.713551306116913E-002 0.000000000000000E+000 + -0.697355289215576 0.000000000000000E+000 + + + + + -0.351695351211387 0.000000000000000E+000 + 0.602219002620520 0.000000000000000E+000 + 0.116801767191451 0.000000000000000E+000 + -0.351695351211386 0.000000000000000E+000 + 0.602219002620520 0.000000000000000E+000 + 0.116801767191451 0.000000000000000E+000 + + + + + diff --git a/4_epw/tmp/_ph0/diamond.phsave/status_run.xml b/4_epw/tmp/_ph0/diamond.phsave/status_run.xml new file mode 100644 index 0000000000000000000000000000000000000000..44730e29f83ded65848641196d081fdd24167b70 --- /dev/null +++ b/4_epw/tmp/_ph0/diamond.phsave/status_run.xml @@ -0,0 +1,9 @@ + + + + dynmatrix. + 30 + 1 + 1 + + diff --git a/4_epw/tmp/_ph0/diamond.phsave/tensors.xml b/4_epw/tmp/_ph0/diamond.phsave/tensors.xml new file mode 100644 index 0000000000000000000000000000000000000000..d1d15d60be9138084f5f125222a921e280477681 --- /dev/null +++ b/4_epw/tmp/_ph0/diamond.phsave/tensors.xml @@ -0,0 +1,32 @@ + + + + true + false + true + true + false + false + + 6.067507073327636E+00 -1.332267629550188E-15 -3.996802888650564E-15 + -2.220446049250313E-15 6.067507073327636E+00 -4.440892098500626E-16 + -3.140184917367548E-15 -3.140184917367548E-15 6.067507073327637E+00 + + + -5.418841810365027E-02 -8.881784197001252E-16 8.881784197001252E-16 + -8.881784197001252E-16 -5.418841810364938E-02 0.000000000000000E+00 + 4.440892098500626E-16 4.440892098500626E-16 -5.418841810364938E-02 + -5.418841810365116E-02 6.010984557184400E-16 -2.870799639816852E-16 + 0.000000000000000E+00 -5.418841810365116E-02 0.000000000000000E+00 + 4.440892098500626E-16 4.440892098500626E-16 -5.418841810365116E-02 + + + -5.418831234545873E-02 -1.332267629550188E-15 0.000000000000000E+00 + -5.418831234545962E-02 0.000000000000000E+00 -8.881784197001252E-16 + -1.072126193323572E-15 -5.418831234545962E-02 8.881784197001252E-16 + 4.171506820949930E-16 -5.418831234545962E-02 8.881784197001252E-16 + -1.839477736234471E-16 4.440892098500626E-16 -5.418831234545962E-02 + -1.359206157305258E-15 0.000000000000000E+00 -5.418831234546051E-02 + + + diff --git a/4_epw/tmp/diamond.dyn0 b/4_epw/tmp/diamond.dyn0 new file mode 100644 index 0000000000000000000000000000000000000000..830706f00a64af58590abca0189198d1a1b97374 --- /dev/null +++ b/4_epw/tmp/diamond.dyn0 @@ -0,0 +1,3 @@ + 1 1 1 + 1 + 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 diff --git a/4_epw/tmp/diamond.dyn1 b/4_epw/tmp/diamond.dyn1 new file mode 100644 index 0000000000000000000000000000000000000000..beb9b3615be5fd9c169325aca3b54c503e8e97ee --- /dev/null +++ b/4_epw/tmp/diamond.dyn1 @@ -0,0 +1,84 @@ +Dynamical matrix file +default + 1 2 0 4.7663615 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +Basis vectors + 0.000000000 0.707106781 0.707106781 + 0.707106781 0.000000000 0.707106781 + 0.707106781 0.707106781 0.000000000 + 1 'C ' 10947.3568039781 + 1 1 0.0000000000 0.0000000000 0.0000000000 + 2 1 0.3535533906 0.3535533906 0.3535533906 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000 0.000000000 0.000000000 ) + + 1 1 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + 1 2 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 1 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 2 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + + Dielectric Tensor: + + 6.067507073328 -0.000000000000 -0.000000000000 + -0.000000000000 6.067507073328 -0.000000000000 + -0.000000000000 -0.000000000000 6.067507073328 + + Effective Charges E-U: Z_{alpha}{s,beta} + + atom # 1 + -0.054188418104 -0.000000000000 0.000000000000 + -0.000000000000 -0.054188418104 0.000000000000 + 0.000000000000 0.000000000000 -0.054188418104 + atom # 2 + -0.054188418104 0.000000000000 0.000000000000 + 0.000000000000 -0.054188418104 0.000000000000 + -0.000000000000 0.000000000000 -0.054188418104 + + Effective Charges U-E: Z_{s,alpha}{beta} + + atom # 1 + -0.541883123455E-01 -0.107212619332E-14 -0.183947773623E-15 + -0.133226762955E-14 -0.541883123455E-01 0.444089209850E-15 + 0.000000000000E+00 0.888178419700E-15 -0.541883123455E-01 + atom # 2 + -0.541883123455E-01 0.417150682095E-15 -0.135920615731E-14 + 0.000000000000E+00 -0.541883123455E-01 0.000000000000E+00 + -0.888178419700E-15 0.888178419700E-15 -0.541883123455E-01 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1] + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1] + ( 0.279429 0.000000 -0.379876 0.000000 0.526891 0.000000 ) + ( -0.279429 0.000000 0.379876 0.000000 -0.526891 0.000000 ) + freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.569604 0.000000 -0.418988 0.000000 0.000000 0.000000 ) + ( 0.569604 0.000000 0.418988 0.000000 0.000000 0.000000 ) + freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.312203 0.000000 0.424432 0.000000 0.471578 0.000000 ) + ( 0.312203 0.000000 -0.424432 0.000000 -0.471578 0.000000 ) + ************************************************************************** diff --git a/4_epw/tmp/diamond.epb1 b/4_epw/tmp/diamond.epb1 new file mode 100644 index 0000000000000000000000000000000000000000..93dd73fe702360f3d8ee0cc25ac6c15b3c308cab --- /dev/null +++ b/4_epw/tmp/diamond.epb1 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6dcc0c02d32b99dbfcbc25cb5a992909dd22a83bf5e66d220a5874f6d308b460 +size 339516 diff --git a/4_epw/tmp/diamond.epmatwp b/4_epw/tmp/diamond.epmatwp new file mode 100644 index 0000000000000000000000000000000000000000..d6b57a82923dce518f57dee402c326888c89d5da --- /dev/null +++ b/4_epw/tmp/diamond.epmatwp @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a78abdc661ed7f2270301ce9368d56c0d06eadd161be45a5b2a6fbf913bdc1a +size 2304000 diff --git a/4_epw/tmp/diamond.save/C.upf b/4_epw/tmp/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/4_epw/tmp/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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3.099441528320312E-06 + + + + diff --git a/4_epw/tmp/save/diamond.dvscf_q1 b/4_epw/tmp/save/diamond.dvscf_q1 new file mode 100644 index 0000000000000000000000000000000000000000..5c3c58f4c17367274d8dc30141ede5a3f405999e --- /dev/null +++ b/4_epw/tmp/save/diamond.dvscf_q1 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:239da30002632576e95fa78e1eecd9eb65b5f5da1042ee82fb20ab8dd14b4035 +size 1327104 diff --git a/4_epw/tmp/save/diamond.dyn_q1 b/4_epw/tmp/save/diamond.dyn_q1 new file mode 100644 index 0000000000000000000000000000000000000000..beb9b3615be5fd9c169325aca3b54c503e8e97ee --- /dev/null +++ b/4_epw/tmp/save/diamond.dyn_q1 @@ -0,0 +1,84 @@ +Dynamical matrix file +default + 1 2 0 4.7663615 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 +Basis vectors + 0.000000000 0.707106781 0.707106781 + 0.707106781 0.000000000 0.707106781 + 0.707106781 0.707106781 0.000000000 + 1 'C ' 10947.3568039781 + 1 1 0.0000000000 0.0000000000 0.0000000000 + 2 1 0.3535533906 0.3535533906 0.3535533906 + + Dynamical Matrix in cartesian axes + + q = ( 0.000000000 0.000000000 0.000000000 ) + + 1 1 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + 1 2 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 1 + -0.75508610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 -0.75508610 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 -0.75508610 0.00000000 + 2 2 + 0.75508548 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.75508548 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 0.00000000 0.75508548 0.00000000 + + Dielectric Tensor: + + 6.067507073328 -0.000000000000 -0.000000000000 + -0.000000000000 6.067507073328 -0.000000000000 + -0.000000000000 -0.000000000000 6.067507073328 + + Effective Charges E-U: Z_{alpha}{s,beta} + + atom # 1 + -0.054188418104 -0.000000000000 0.000000000000 + -0.000000000000 -0.054188418104 0.000000000000 + 0.000000000000 0.000000000000 -0.054188418104 + atom # 2 + -0.054188418104 0.000000000000 0.000000000000 + 0.000000000000 -0.054188418104 0.000000000000 + -0.000000000000 0.000000000000 -0.054188418104 + + Effective Charges U-E: Z_{s,alpha}{beta} + + atom # 1 + -0.541883123455E-01 -0.107212619332E-14 -0.183947773623E-15 + -0.133226762955E-14 -0.541883123455E-01 0.444089209850E-15 + 0.000000000000E+00 0.888178419700E-15 -0.541883123455E-01 + atom # 2 + -0.541883123455E-01 0.417150682095E-15 -0.135920615731E-14 + 0.000000000000E+00 -0.541883123455E-01 0.000000000000E+00 + -0.888178419700E-15 0.888178419700E-15 -0.541883123455E-01 + + Diagonalizing the dynamical matrix + + q = ( 0.000000000 0.000000000 0.000000000 ) + + ************************************************************************** + freq ( 1) = -0.024780 [THz] = -0.826571 [cm-1] + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + ( 0.574226 0.000000 -0.316507 0.000000 0.264741 0.000000 ) + freq ( 2) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + ( -0.095917 0.000000 -0.543632 0.000000 -0.441887 0.000000 ) + freq ( 3) = -0.024780 [THz] = -0.826571 [cm-1] + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + ( -0.401329 0.000000 -0.322936 0.000000 0.484405 0.000000 ) + freq ( 4) = 38.639682 [THz] = 1288.881063 [cm-1] + ( 0.279429 0.000000 -0.379876 0.000000 0.526891 0.000000 ) + ( -0.279429 0.000000 0.379876 0.000000 -0.526891 0.000000 ) + freq ( 5) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.569604 0.000000 -0.418988 0.000000 0.000000 0.000000 ) + ( 0.569604 0.000000 0.418988 0.000000 0.000000 0.000000 ) + freq ( 6) = 38.639682 [THz] = 1288.881063 [cm-1] + ( -0.312203 0.000000 0.424432 0.000000 0.471578 0.000000 ) + ( 0.312203 0.000000 -0.424432 0.000000 -0.471578 0.000000 ) + ************************************************************************** diff --git a/4_epw/tmp/save/diamond.phsave/control_ph.xml b/4_epw/tmp/save/diamond.phsave/control_ph.xml new file mode 100644 index 0000000000000000000000000000000000000000..1f405c658dec91e7e0cb21aae4dd55e6baebe581 --- /dev/null +++ b/4_epw/tmp/save/diamond.phsave/control_ph.xml @@ -0,0 +1,27 @@ + + +
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(-1.264144966005446E-004,-4.001522134478019E-010) + (1.499798497577808E-004,-9.241115199454253E-010) + (-1.144056139821962E-004,2.493662500883259E-009) diff --git a/4_epw/workflow.sh b/4_epw/workflow.sh new file mode 100644 index 0000000000000000000000000000000000000000..4706d8d6f2feeb7d2c890906f2e677cf2fc15a6d --- /dev/null +++ b/4_epw/workflow.sh @@ -0,0 +1,116 @@ +#!/bin/bash +# Diamond 4_epw QE/EPW workflow: DFPT (epw1) vs FD/HPRO/E3 (epw2) +# Run from example/diamond/4_epw/ directory. +# +# Steps: +# 1. SCF +# 2. NSCF (216 explicit k-points, nosym) +# 3. Phonons at Gamma (nq=1x1x1) +# 4. pp.py (prepare dvscf for EPW) +# 5. EPW0 (Wannierize, write EPB) +# 6. EPW1 (DFPT EPC reference, prtgkk) +# 7. Backup NSCF save + EPB +# 8. FD injection → EPW2_fd +# 9. HPRO injection → EPW2_hpro +# 10. Compare DFPT vs FD vs HPRO + +set -e +cd "$(dirname "$0")" + +source ~/scripts/tools/qe.sh 2>/dev/null || true + +QE_BIN="/home/apolyukhin/Development/q-e_tmp/bin" +QE_EPW="/home/apolyukhin/Development/q-e_tmp/EPW/bin" +ELEPHANY_PATH="/home/apolyukhin/Development/ElectronPhonon.jl" +CONDA_PYTHON="$(conda run -n epc_ml which python)" + +NMPI=8 +NPOOL=8 +MPI="mpirun -n $NMPI" +# EPW requires nprocs == npools (single image). +# Use NMPI=1,NPOOL=1 to get a single EPB file with all 216 k-pts +# so parse_ml_data.py can read/write it as one contiguous Fortran record. +EPW_NMPI=1 +EPW_NPOOL=1 +EPW_MPI="mpirun -n $EPW_NMPI" + +mkdir -p tmp save + +# ─── Phase 0: Julia FD displacement workflow ───────────────────────────────── +# Creates symmetry-reduced displacements, runs QE, builds JLD2 phonon/electron +# files, and computes FD EPC brakets → displacements/epw/ + +echo "=== 0. Julia diamond.jl (create + run + prepare + calc_ep) ===" +julia diamond.jl create scratch run prepare calc_ep +echo " done" + +# ─── Phase A: standalone QE/EPW pipeline ───────────────────────────────────── + +echo "=== 1. SCF ===" +$MPI $QE_BIN/pw.x -npool $NPOOL -in scf.in > scf.out +echo " done" + +echo "=== 2. NSCF (216 k-points, nosym) ===" +$MPI $QE_BIN/pw.x -npool $NPOOL -in nscf.in > nscf.out +echo " done" + +echo "=== 3. Phonons at Gamma ===" +$MPI $QE_BIN/ph.x -npool $NPOOL -in ph.in > ph.out +echo " done" + +echo "=== 4. pp.py (prepare dvscf for EPW) ===" +cp diamond.dyn* tmp/ 2>/dev/null || true +cd tmp +python3 "$QE_EPW/pp.py" << 'EOF' +diamond +EOF +cd .. +echo " done" + +echo "=== 5. EPW0: Wannierize + write EPB ===" +$EPW_MPI $QE_BIN/epw.x -npool $EPW_NPOOL -in epw0.in > epw0.out +echo " done" + +echo "=== 6. EPW1: DFPT EPC reference (prtgkk) ===" +$EPW_MPI $QE_BIN/epw.x -npool $EPW_NPOOL -in epw1.in > epw1.out +echo " done" + +echo "=== 7. Backup NSCF save + EPB ===" +rm -rf diamond_dft.save +cp -r tmp/diamond.save diamond_dft.save +cp tmp/diamond.epb1 diamond_dft.save/ +echo " backed up to diamond_dft.save/" + +# ─── Phase B: inject FD brakets → EPW2 ─────────────────────────────────────── + +echo "=== 8. FD braket injection ===" +conda run -n epc_ml python parse_ml_data.py --source fd +$EPW_MPI $QE_BIN/epw.x -npool $EPW_NPOOL -in epw2.in > epw2_fd.out +echo " EPW2 (FD) done" + +# ─── Phase C: inject HPRO brakets → EPW2 ───────────────────────────────────── + +echo "=== 9. HPRO braket injection ===" +conda run -n epc_ml python parse_ml_data.py --source hpro +$EPW_MPI $QE_BIN/epw.x -npool $EPW_NPOOL -in epw2.in > epw2_hpro.out +echo " EPW2 (HPRO) done" + +# ─── Phase D: compare ──────────────────────────────────────────────────────── + +echo "=== 10. Compare DFPT vs FD (epw1 vs epw2_fd) ===" +# Temporarily symlink so compare_epw.py sees epw2.out = FD result +ln -sf epw2_fd.out epw2.out +conda run -n epc_ml python "$ELEPHANY_PATH/epw/compare_epw.py" ./ +mv epw_frozen_comp.png epw_fd_comp.png +rm -f epw2.out + +echo "=== 10b. Compare DFPT vs HPRO (epw1 vs epw2_hpro) ===" +ln -sf epw2_hpro.out epw2.out +conda run -n epc_ml python "$ELEPHANY_PATH/epw/compare_epw.py" ./ +mv epw_frozen_comp.png epw_hpro_comp.png +rm -f epw2.out + +echo "" +echo "All done. Results:" +echo " epw_fd_comp.png — DFPT vs FD" +echo " epw_hpro_comp.png — DFPT vs HPRO"