diff --git a/.gitattributes b/.gitattributes index b276786cd68970bb203e978fb602e5fac8622f77..428b48b71c4beccc339b80e7a8568cae12f1ba64 100644 --- a/.gitattributes +++ b/.gitattributes @@ -233,3 +233,5 @@ aobasis/siesta.DM filter=lfs diff=lfs merge=lfs -text 2_training/forces/diamond_ase_ref.nequip.pt2 filter=lfs diff=lfs merge=lfs -text 3_epc/displacements/group_8/tmp/VSC filter=lfs diff=lfs merge=lfs -text 3_epc/displacements/group_8/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +3_epc/displacements/group_6/tmp/VSC filter=lfs diff=lfs merge=lfs -text +3_epc/displacements/group_6/tmp/scf.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text diff --git a/3_epc/displacements/group_6/errs.txt b/3_epc/displacements/group_6/errs.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_6/nerrs.txt b/3_epc/displacements/group_6/nerrs.txt new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/3_epc/displacements/group_6/nscf.in b/3_epc/displacements/group_6/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..02ae4b288113313d5ade24fc1a48ccff8bbf4623 --- /dev/null +++ b/3_epc/displacements/group_6/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 + 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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 -0.0002098036 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/3_epc/displacements/group_6/nscf.out b/3_epc/displacements/group_6/nscf.out new file mode 100644 index 0000000000000000000000000000000000000000..2488a5dee2471e1b52d0e134567e55625edd5bc1 --- /dev/null +++ b/3_epc/displacements/group_6/nscf.out @@ -0,0 +1,2818 @@ + + Program PWSCF v.7.2 starts on 19Feb2026 at 20:39:37 + + 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 + 811 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) = ( -0.0001484 -0.0001484 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 -0.0002098 ) + 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 0.8 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 0.8 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 1.1 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 1.2 secs + + Computing kpt #: 75 of 216 + total cpu time spent up to now is 1.2 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 1.3 secs + + Computing kpt #: 82 of 216 + total cpu time spent up to now is 1.3 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 1.4 secs + + Computing kpt #: 89 of 216 + total cpu time spent up to now is 1.4 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 1.5 secs + + Computing kpt #: 96 of 216 + total cpu time spent up to now is 1.5 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 1.6 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 #: 104 of 216 + total cpu time spent up to now is 1.6 secs + + Computing kpt #: 105 of 216 + total cpu time spent up to now is 1.6 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 1.7 secs + + Computing kpt #: 109 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 110 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 111 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 112 of 216 + total cpu time spent up to now is 1.7 secs + + Computing kpt #: 113 of 216 + total cpu time spent up to now is 1.7 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 1.8 secs + + Computing kpt #: 116 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 117 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 118 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 119 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 120 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 121 of 216 + total cpu time spent up to now is 1.8 secs + + Computing kpt #: 122 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 123 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 124 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 125 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 126 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 127 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 128 of 216 + total cpu time spent up to now is 1.9 secs + + Computing kpt #: 129 of 216 + total cpu time spent up to now is 2.0 secs + + Computing kpt #: 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 2.1 secs + + Computing kpt #: 136 of 216 + total cpu time spent up to now is 2.1 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 2.2 secs + + Computing kpt #: 143 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 144 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 145 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 146 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 147 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 148 of 216 + total cpu time spent up to now is 2.2 secs + + Computing kpt #: 149 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 150 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 151 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 152 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 153 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 154 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 155 of 216 + total cpu time spent up to now is 2.3 secs + + Computing kpt #: 156 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 157 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 158 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 159 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 160 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 161 of 216 + total cpu time spent up to now is 2.4 secs + + Computing kpt #: 162 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 163 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 164 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 165 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 166 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 167 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 168 of 216 + total cpu time spent up to now is 2.5 secs + + Computing kpt #: 169 of 216 + total cpu time spent up to now is 2.6 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 2.7 secs + + Computing kpt #: 176 of 216 + total cpu time spent up to now is 2.7 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 #: 182 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 183 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 184 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 185 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 186 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 187 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 188 of 216 + total cpu time spent up to now is 2.8 secs + + Computing kpt #: 189 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 190 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 191 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 192 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 193 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 194 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 195 of 216 + total cpu time spent up to now is 2.9 secs + + Computing kpt #: 196 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 197 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 198 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 199 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 200 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 201 of 216 + total cpu time spent up to now is 3.0 secs + + Computing kpt #: 202 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 203 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 204 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 205 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 206 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 207 of 216 + total cpu time spent up to now is 3.1 secs + + Computing kpt #: 208 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 209 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 210 of 216 + total cpu time spent up to now is 3.2 secs + + Computing kpt #: 211 of 216 + total cpu time spent up to now is 3.2 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 3.3 secs + + ethr = 1.00E-13, avg # of iterations = 27.0 + + total cpu time spent up to now is 3.3 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 9.6068 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 = 0.2357 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 = 0.3536 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 = 0.4714 0.4714-0.4714 ( 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 = 0.5893 0.5893-0.5893 ( 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 = 0.1179-0.1179 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 10.7932 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 = 0.3536 0.1179-0.1179 ( 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 = 0.4714 0.2357-0.2357 ( 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 = 0.5893 0.3536-0.3536 ( 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 = 0.7071 0.4714-0.4714 ( 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 = 0.2357-0.2357 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 6.1316 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 = 0.4714 0.0000 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 = 0.5893 0.1179-0.1179 ( 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 = 0.7071 0.2357-0.2357 ( 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 = 0.8250 0.3536-0.3536 ( 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 = 0.3536-0.3536 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 1.3354 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 = 0.5893-0.1179 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 = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 18.1804 18.1840 30.1898 30.1972 + + 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 3.1285 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 = 0.9428 0.2357-0.2357 ( 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 = 0.4714-0.4714 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 2.8136 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 = 0.7071-0.2357 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 = 0.8250-0.1179 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 = 0.9428 0.0000 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 = 1.0607 0.1179-0.1179 ( 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 = 0.5893-0.5893 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 7.6576 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 = 0.8250-0.3536 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 = 0.9428-0.2357 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 = 1.0607-0.1179 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 = 1.1785 0.0000 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 0.1179 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 = 0.0000 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 6.1284 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 = 0.2357 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 = 0.3536 0.5893-0.3536 ( 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 = 0.4714 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 10.7961 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 9.6141 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 7.6608 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 = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 21.4837 22.9876 24.4408 28.3331 + + 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): + + -2.3791 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 = 0.5893 0.5893-0.3536 ( 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 = 0.1179-0.1179 0.3536 ( 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 = 0.2357 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 6.1333 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 = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1163 23.4302 24.8287 27.5742 + + 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): + + -0.5788 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 = 0.7071 0.4714-0.2357 ( 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 = 0.2357-0.2357 0.4714 ( 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 = 0.3536-0.1179 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 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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): + + -0.5802 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 = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): + + 1.1223 1.1262 5.5439 5.5481 21.6431 21.6483 27.9148 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 0.1179 ( 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 = 0.9428 0.2357 0.0000 ( 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 = 0.4714-0.4714 0.7071 ( 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 = 0.5893-0.3536 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): + + -3.1760 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 = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): + + -0.5787 1.6291 5.5302 7.4342 22.2252 23.4469 27.1439 27.4016 + + 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 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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 = 0.9428 0.2357 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 =-0.3536 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 =-0.2357 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 =-0.1179 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 = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 18.1804 18.1840 30.1898 30.1972 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + k = 0.1179 0.8250-0.1179 ( 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 0.9428-0.2357 ( 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 =-0.2357 0.2357 0.4714 ( 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 =-0.1179 0.3536 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 = 0.0000 0.4714 0.2357 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 21.1180 23.4261 24.8313 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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 1.3352 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 =-0.1179 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): + + 1.1225 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 = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 18.6862 21.7839 28.2392 28.6070 + + 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 6.1309 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 = 0.0000 0.2357 0.9428 ( 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 0.3536 0.8250 ( 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 = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5552 21.1163 23.4302 24.8287 27.5742 + + 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 6.1333 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 = 0.4714 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 10.7961 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 1.0607 ( 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 0.9428 ( 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 0.8250 ( 596 PWs) bands (ev): + + -3.4457 2.8118 7.6858 10.3993 21.4837 22.9876 24.4408 28.3331 + + 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 7.6608 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 = 0.5893 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 : 2.26s CPU 3.19s 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 0.14s 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 : 2.26s CPU 3.19s 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 : 2.14s CPU 3.01s WALL ( 430 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.26s CPU 0.36s WALL ( 6041 calls) + cegterg:over : 0.12s CPU 0.17s WALL ( 5825 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 5825 calls) + cegterg:last : 0.03s CPU 0.04s WALL ( 4380 calls) + h_psi : 1.65s CPU 2.33s WALL ( 6471 calls) + g_psi : 0.01s CPU 0.02s WALL ( 5825 calls) + + Called by h_psi: + h_psi:calbec : 0.08s CPU 0.12s WALL ( 6471 calls) + vloc_psi : 1.47s CPU 2.08s WALL ( 6471 calls) + add_vuspsi : 0.03s CPU 0.05s WALL ( 6471 calls) + + General routines + calbec : 0.06s CPU 0.09s WALL ( 6471 calls) + fft : 0.00s CPU 0.01s WALL ( 11 calls) + fftw : 1.29s CPU 1.82s WALL ( 75634 calls) + davcio : 0.01s CPU 0.01s WALL ( 432 calls) + + Parallel routines + + PWSCF : 2.35s CPU 3.34s WALL + + + This run was terminated on: 20:39:41 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_6/pw2bgw.in b/3_epc/displacements/group_6/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3fefc12d26adb121afad6eb7ac3cdd47b1d5b37e --- /dev/null +++ b/3_epc/displacements/group_6/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_6/pw2bgw.out b/3_epc/displacements/group_6/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..948fd36739c8666dad49918dd4a1577c45119ca7 --- /dev/null +++ b/3_epc/displacements/group_6/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 19Feb2026 at 20:58:53 + + 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 + 1124 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 0.11s WALL + + + This run was terminated on: 20:58:53 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/element.dat b/3_epc/displacements/group_6/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..1eb61bf3521ddecdb69977631fed8bb365e704eb --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,2 @@ +6 +6 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/graph.pkl b/3_epc/displacements/group_6/reconstruction/aohamiltonian/graph.pkl new file mode 100644 index 0000000000000000000000000000000000000000..7163e201e3b93fd94fbd3edc9755360b9e17dc37 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/graph.pkl @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb9788e52e0cb2f5ec9debe242dcfdbb58df755459b558d302a48792f314b890 +size 8317809 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians.h5 b/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..ab90725f65914a1eb792bc763bb4292aea110ffc --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46a9b627868999e36a5945d7adbfb22dab084eb76851b3a3253f6693fcf080ee +size 558800 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians_pred.h5 b/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians_pred.h5 new file mode 100644 index 0000000000000000000000000000000000000000..42238257fb9eb89979f03b11296c7319dddea440 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/hamiltonians_pred.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d7a24406505a26ce651241072e65c335e7fdfa869c96c083c5afa3b7e0150ca0 +size 519600 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/info.json b/3_epc/displacements/group_6/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..cedc0800527d526067961acb4770f85a552de7f3 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false} \ No newline at end of file diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/lat.dat b/3_epc/displacements/group_6/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..57549559fdf027105474116f6f1bc1721925996e --- /dev/null +++ b/3_epc/displacements/group_6/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_6/reconstruction/aohamiltonian/orbital_types.dat b/3_epc/displacements/group_6/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..eab49e9b18c4e546de944bf4decf3042bb987aad --- /dev/null +++ b/3_epc/displacements/group_6/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_6/reconstruction/aohamiltonian/rc.h5 b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..f8e923d67523e67d6d3761b3b9a0191008371dd8 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed7e4092b4fd5282604e306a4296966b6f2b5670c2a19c3be6805b82e84e2740 +size 134200 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh.h5 b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..3e6dee1a47db024571dcb6e1e7250ec1a626e57d --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6f110bba9d45b71016e23c14cf3d052df7392ec99919d058b2e5e16a43defa1 +size 519600 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh_pred.h5 b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh_pred.h5 new file mode 100644 index 0000000000000000000000000000000000000000..f9427818ed7f7011e88ed164d9769267f44e2b68 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rh_pred.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5fe2960d492969ab1abefd34c75c80b437562133be014a0a5141ce67d82bee3 +size 511408 diff --git a/3_epc/displacements/group_6/reconstruction/aohamiltonian/rlat.dat b/3_epc/displacements/group_6/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..d85f9e35400c4889647fa474185cec84e7d3318c --- /dev/null +++ b/3_epc/displacements/group_6/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_6/reconstruction/aohamiltonian/site_positions.dat b/3_epc/displacements/group_6/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..3714293d1adf774b5848c80db2c7a62a5aa14004 --- /dev/null +++ b/3_epc/displacements/group_6/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-3.741847203601785248e-04 8.917499994284623366e-01 +-3.741847203601785248e-04 8.917499994284623366e-01 +0.000000000000000000e+00 8.917499994284623366e-01 diff --git a/3_epc/displacements/group_6/reconstruction/calc.py b/3_epc/displacements/group_6/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..a4c5b70cb551a4b2fc31d7c0a6d6022c5b3fb23a --- /dev/null +++ b/3_epc/displacements/group_6/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_6/tmp/VSC', + upfdir='/home/apolyukhin/scripts/ml/diamond-qe/pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/3_epc/displacements/group_6/reconstruction/hpro.log b/3_epc/displacements/group_6/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..54db0edbd4700499f5d809733ba546e7225eb059 --- /dev/null +++ b/3_epc/displacements/group_6/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, 13.36it/s] + 20%|████████ | 30/148 [00:02<00:09, 12.78it/s] + 30%|████████████▏ | 45/148 [00:03<00:08, 12.72it/s] + 41%|████████████████▏ | 60/148 [00:05<00:08, 10.86it/s] + 51%|████████████████████▎ | 75/148 [00:06<00:06, 11.93it/s] + 61%|████████████████████████▎ | 90/148 [00:07<00:05, 11.35it/s] + 71%|████████████████████████████▍ | 105/148 [00:09<00:03, 11.15it/s] + 81%|████████████████████████████████▍ | 120/148 [00:10<00:02, 11.27it/s] + 91%|████████████████████████████████████▍ | 135/148 [00:12<00:01, 9.54it/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_6/scf.in b/3_epc/displacements/group_6/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a7fe985ad70ea5dda00e5072c03426c4ac54f674 --- /dev/null +++ b/3_epc/displacements/group_6/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 0.0000000000 0.0000000000 -0.0002098036 +C 0.2500000000 0.2500000000 0.2500000000 + diff --git a/3_epc/displacements/group_6/scf.out b/3_epc/displacements/group_6/scf.out new file mode 100644 index 0000000000000000000000000000000000000000..d257b1e3dbad6c7631c0443bc190d215bae0927e --- /dev/null +++ b/3_epc/displacements/group_6/scf.out @@ -0,0 +1,2372 @@ + + Program PWSCF v.7.2 starts on 19Feb2026 at 20:38:49 + + 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 + 810 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) = ( -0.0001484 -0.0001484 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 -0.0002098 ) + 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) + 768 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 = -24.06023638 Ry + estimated scf accuracy < 0.10756449 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) + 773 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 = -24.06652295 Ry + estimated scf accuracy < 0.00374865 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) + 773 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 = -24.06800308 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) + 773 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 1.3 secs + + total energy = -24.06809223 Ry + estimated scf accuracy < 0.00001198 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) + 770 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 1.6 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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 774 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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 778 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.75E-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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 795 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.52E-12, avg # of iterations = 4.7 + + total cpu time spent up to now is 2.6 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 5.0E-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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 788 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.28E-13, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.8 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 4.4E-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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 789 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-13, avg # of iterations = 2.3 + + total cpu time spent up to now is 3.1 secs + + total energy = -24.06809597 Ry + estimated scf accuracy < 3.6E-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 + 67 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 789 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 9.6068 12.3467 12.3532 + + 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 0.3536 ( 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 0.2357 ( 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 0.1179 ( 585 PWs) bands (ev): + + -7.3648 9.6068 12.3467 12.3532 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179 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 10.7932 10.7993 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 6.1284 9.5262 9.9345 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714 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 =-0.1179-0.3536 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 = 0.0000-0.2357 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 = 0.2357-0.2357 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 6.1316 9.5270 9.9296 + + 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 8.0398 8.0439 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893 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 =-0.0000-0.4714 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 = 0.1179-0.3536 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 =-0.3536 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 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 0.5893-0.5893 ( 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 0.0000 ( 620 PWs) bands (ev): + + 0.5793 0.5823 7.0479 7.0515 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179-0.1179 ( 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 0.2357-0.2357 ( 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 0.2357-0.2357 ( 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 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000 0.4714-0.4714 ( 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 0.1179 ( 603 PWs) bands (ev): + + -1.5294 3.1257 5.7034 7.7154 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 0.0000 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 =-0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): + + -5.3541 6.1316 9.5270 9.9296 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179 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 7.6576 8.5531 11.9953 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.3536-0.3536 ( 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 1.3327 8.3686 9.3914 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.1179 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 0.0000 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 0.1179 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 0.0000 ( 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 6.1284 9.5262 9.9345 + + 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 =-0.3536-0.1179 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 0.2357 ( 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 10.7961 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 = 0.2357 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): + + -3.4457 2.8118 7.6858 10.3993 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.2357 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 =-0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1277 9.5232 9.9387 + + 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 7.6641 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 6.1333 9.5218 9.9332 + + 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): + + -0.5788 1.6290 5.5333 7.4311 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.2357 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 =-0.4714 0.4714-0.2357 ( 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 0.5893-0.3536 ( 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): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 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 =-0.5893 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 2.8139 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): + + -2.3797 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): + + -0.5802 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): + + 1.1223 1.1262 5.5439 5.5481 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893 0.1179 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 0.2357-0.0000 ( 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 6.1301 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): + + -3.1760 4.6546 6.0439 8.5581 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179 0.3536 ( 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 0.2357 ( 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 6.1301 9.5210 9.9381 + + 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 0.1179 ( 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 0.0000 ( 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): + + -1.5294 3.1257 5.7034 7.7154 + + 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): + + -3.4458 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 6.1309 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 7.6641 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 6.1333 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): + + -3.1761 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): + + -0.5788 1.6290 5.5333 7.4311 + + 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 8.0419 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 6.1341 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 =-0.3536-0.3536 0.8250 ( 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 0.7071 ( 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): + + -1.5293 3.1245 5.7067 7.7132 + + 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): + + -3.1762 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 1.3376 8.3687 9.3871 + + 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): + + 1.1234 1.1252 5.5451 5.5468 + + 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): + + -0.5803 1.6325 5.5343 7.4277 + + 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): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.7071 0.2357 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 =-0.5893 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): + + -3.4458 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): + + -1.5296 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): + + 1.1223 1.1262 5.5439 5.5481 + + 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): + + -2.3797 1.3349 8.3720 9.3860 + + 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 = 0.4714-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3354 8.3653 9.3925 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5297 3.1285 5.7005 7.7156 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000-0.7071 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): + + -1.5297 3.1285 5.7005 7.7156 + + 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 = 0.4714-0.4714-0.2357 ( 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): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.4714 ( 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 0.1179 ( 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): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.5893-0.1179 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.5893-0.5893-0.1179 ( 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): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.8250-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.9428 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): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.7071-0.0000 ( 600 PWs) bands (ev): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.0000 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): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357 0.2357-0.9428 ( 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 =-0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3804 1.3379 8.3653 9.3904 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5300 3.1300 5.7010 7.7137 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.1179-0.5893 ( 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): + + 1.1234 1.1252 5.5451 5.5468 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536 0.1179-0.8250 ( 608 PWs) bands (ev): + + -0.5816 1.6363 5.5291 7.4304 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.2357-0.4714-0.2357 ( 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): + + -3.4461 2.8162 7.6831 10.3974 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.2357-0.4714 ( 598 PWs) bands (ev): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3798 1.3352 8.3686 9.3893 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.5893 ( 608 PWs) bands (ev): + + -0.5801 1.6328 5.5281 7.4339 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.7071 ( 600 PWs) bands (ev): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.1179-0.5893-0.1179 ( 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): + + -3.1762 4.6597 6.0437 8.5522 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179-0.3536-0.3536 ( 596 PWs) bands (ev): + + -3.4459 2.8141 7.6858 10.3964 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.2357-0.2357 ( 601 PWs) bands (ev): + + -5.1170 3.9808 11.0376 11.0482 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.3536-0.1179-0.3536 ( 596 PWs) bands (ev): + + -3.4458 2.8136 7.6804 10.4041 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.4714-0.0000-0.4714 ( 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): + + -1.5294 3.1257 5.7034 7.7154 + + 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 6.1316 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): + + -3.4458 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): + + -2.3797 1.3349 8.3720 9.3860 + + 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): + + 1.1223 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): + + -1.5296 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): + + -3.1761 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): + + -0.5803 1.6325 5.5343 7.4277 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.7071-0.2357-0.2357 ( 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 0.3536 ( 608 PWs) bands (ev): + + -0.5818 1.6361 5.5322 7.4273 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.2357-0.7071 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): + + -0.5803 1.6325 5.5343 7.4277 + + 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): + + 1.1234 1.1252 5.5451 5.5468 + + 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 1.3376 8.3687 9.3871 + + 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 8.0419 8.0419 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.5893 ( 603 PWs) bands (ev): + + -1.5293 3.1245 5.7067 7.7132 + + 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): + + -3.4460 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 =-0.1179-0.1179-0.3536 ( 606 PWs) bands (ev): + + -5.3541 6.1341 9.5248 9.9290 + + 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): + + -3.1760 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): + + -0.5788 1.6290 5.5333 7.4311 + + 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 6.1333 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 7.6641 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 9.6105 12.3420 12.3533 + + 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): + + -3.4456 2.8115 7.6831 10.4031 + + 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 0.1179 ( 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 0.0000 ( 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 7.6608 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 6.1301 9.5210 9.9381 + + 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): + + -0.5787 1.6291 5.5302 7.4342 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.4714 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 = 0.1179-0.3536 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 2.8139 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): + + -1.5296 3.1260 5.7071 7.7113 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.0000-0.7071 0.4714 ( 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 0.3536 ( 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): + + -2.3797 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 1.3352 8.3686 9.3893 + + 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): + + 1.1225 1.1260 5.5440 5.5479 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.5893-0.1179-0.1179 ( 603 PWs) bands (ev): + + -1.5299 3.1287 5.7043 7.7116 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.4714 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 6.1309 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): + + -3.1760 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): + + -0.5788 1.6290 5.5333 7.4311 + + 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 6.1333 9.5218 9.9332 + + 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 10.7961 10.7963 11.1285 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k = 0.1179 0.1179-0.3536 ( 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 0.2357-0.4714 ( 606 PWs) bands (ev): + + -2.3791 1.3325 8.3720 9.3881 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 + + k =-0.3536-0.3536 0.1179 ( 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 0.0000 ( 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 9.6141 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 < 2.5E-14 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150439 Ry + hartree contribution = 1.93107051 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 = 0.00053393 0.00053393 -0.00000065 + atom 2 type 1 force = -0.00053393 -0.00053393 0.00000065 + The non-local contrib. to forces + atom 1 type 1 force = 0.00034714 0.00034714 -0.00000034 + atom 2 type 1 force = -0.00034713 -0.00034713 0.00000036 + The ionic contribution to forces + atom 1 type 1 force = 0.00123788 0.00123788 -0.00000238 + atom 2 type 1 force = -0.00123788 -0.00123788 0.00000238 + The local contribution to forces + atom 1 type 1 force = -0.00102609 -0.00102609 0.00000204 + atom 2 type 1 force = 0.00102609 0.00102609 -0.00000205 + The core correction contribution to forces + atom 1 type 1 force = -0.00002499 -0.00002499 0.00000004 + atom 2 type 1 force = 0.00002499 0.00002499 -0.00000004 + 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 0.00000001 + 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 : 0.10s CPU 0.15s WALL ( 1 calls) + electrons : 2.03s CPU 3.13s 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 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 1.81s CPU 2.80s WALL ( 11 calls) + sum_band : 0.21s CPU 0.32s 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 : 1.72s CPU 2.66s WALL ( 2376 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls) + sum_band:loo : 0.21s CPU 0.32s WALL ( 11 calls) + sum_band:buf : 0.00s CPU 0.01s WALL ( 2376 calls) + sum_band:ini : 0.03s CPU 0.04s WALL ( 2376 calls) + + Called by *egterg: + cdiaghg : 0.13s CPU 0.20s WALL ( 9159 calls) + cegterg:over : 0.08s CPU 0.12s WALL ( 6783 calls) + cegterg:upda : 0.02s CPU 0.03s WALL ( 6783 calls) + cegterg:last : 0.02s CPU 0.03s WALL ( 6030 calls) + h_psi : 1.36s CPU 2.11s WALL ( 9375 calls) + g_psi : 0.01s CPU 0.02s WALL ( 6783 calls) + + Called by h_psi: + h_psi:calbec : 0.09s CPU 0.14s WALL ( 9375 calls) + vloc_psi : 1.16s CPU 1.79s WALL ( 9375 calls) + add_vuspsi : 0.04s CPU 0.05s WALL ( 9375 calls) + + General routines + calbec : 0.07s CPU 0.11s WALL ( 10239 calls) + fft : 0.01s CPU 0.01s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 1.15s CPU 1.78s WALL ( 73844 calls) + + Parallel routines + + PWSCF : 2.17s CPU 3.37s WALL + + + This run was terminated on: 20:38:53 19Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/3_epc/displacements/group_6/tmp/VSC b/3_epc/displacements/group_6/tmp/VSC new file mode 100644 index 0000000000000000000000000000000000000000..30253dfaff3cb0ff7022b7144cc7138b0dfcf5f0 --- /dev/null +++ b/3_epc/displacements/group_6/tmp/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85e8758ff7486a05d9963079ceb1501181e22a9922bfadfec1393f3e7e906ab8 +size 138152 diff --git a/3_epc/displacements/group_6/tmp/scf.save/C.upf b/3_epc/displacements/group_6/tmp/scf.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/3_epc/displacements/group_6/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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0000000000000000000000000000000000000000..1dc6e2de9bea1f996abbb2f4bac19d42e6c1b2b8 --- /dev/null +++ b/3_epc/displacements/group_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc b/3_epc/displacements/group_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc differ diff --git a/3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc b/3_epc/displacements/group_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc differ diff --git a/3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py b/3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..d925f2cb2e3a1ae4f48ca789c37d3357733ac3e3 --- /dev/null +++ b/3_epc/displacements/group_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc 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a/3_epc/displacements/group_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl b/3_epc/displacements/group_8/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_8/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_8/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl b/3_epc/displacements/group_8/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_8/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 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