Program PWSCF v.7.2 starts on 5Mar2026 at 21:20: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes 3123 MiB available memory on the printing compute node when the environment starts Reading input from nscf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 Atomic positions and unit cell read from directory: ./tmp/diamond.save/ Atomic positions from file used, from input discarded Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead K-points division: npool = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 139 4909 4909 1037 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 4.7664 a.u. unit-cell volume = 76.5678 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.000000 0.707107 0.707107 ) a(2) = ( 0.707107 0.000000 0.707107 ) a(3) = ( 0.707107 0.707107 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -0.707107 0.707107 0.707107 ) b(2) = ( 0.707107 -0.707107 0.707107 ) b(3) = ( 0.707107 0.707107 -0.707107 ) PseudoPot. # 1 for C read from file: ../pseudos/C.upf MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 0 -1 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 0 1 -1 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 1 -1 0 ) ( 0 -1 1 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 0 1 -1 ) ( 1 0 -1 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( -1 0 1 ) ( -1 1 0 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 1 0 -1 ) ( 0 0 -1 ) ( 0 1 -1 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 0 1 -1 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 1 0 -1 ) ( 0 1 -1 ) ( 0 0 -1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 -1 0 ) ( 0 -1 1 ) ( 1 -1 0 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( -1 0 1 ) ( -1 0 0 ) ( -1 1 0 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 -1 ) ( 1 0 -1 ) ( 0 1 -1 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( -1 1 0 ) ( -1 0 1 ) ( -1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( 0 1 -1 ) ( 0 0 -1 ) ( 1 0 -1 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( 0 -1 1 ) ( 1 -1 0 ) ( 0 -1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 1 ) f =( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) ( -1 0 1 ) ( -0.2500000 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.3535534 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) f =( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 1 0 -1 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( -1 0 1 ) f =( -0.2500000 ) ( 0 0 1 ) ( -0.2500000 ) ( 0 -1 1 ) ( -0.2500000 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3535534 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.3535534 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.3535534 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.3535534 ) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.3535534 0.3535534 0.3535534 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 216 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.0092593 k( 3) = ( 0.2357023 0.2357023 -0.2357023), wk = 0.0092593 k( 4) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.0092593 k( 5) = ( 0.4714045 0.4714045 -0.4714045), wk = 0.0092593 k( 6) = ( 0.5892557 0.5892557 -0.5892557), wk = 0.0092593 k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.0092593 k( 8) = ( 0.2357023 0.0000000 0.0000000), wk = 0.0092593 k( 9) = ( 0.3535534 0.1178511 -0.1178511), wk = 0.0092593 k( 10) = ( 0.4714045 0.2357023 -0.2357023), wk = 0.0092593 k( 11) = ( 0.5892557 0.3535534 -0.3535534), wk = 0.0092593 k( 12) = ( 0.7071068 0.4714045 -0.4714045), wk = 0.0092593 k( 13) = ( 0.2357023 -0.2357023 0.2357023), wk = 0.0092593 k( 14) = ( 0.3535534 -0.1178511 0.1178511), wk = 0.0092593 k( 15) = ( 0.4714045 0.0000000 0.0000000), wk = 0.0092593 k( 16) = ( 0.5892557 0.1178511 -0.1178511), wk = 0.0092593 k( 17) = ( 0.7071068 0.2357023 -0.2357023), wk = 0.0092593 k( 18) = ( 0.8249579 0.3535534 -0.3535534), wk = 0.0092593 k( 19) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.0092593 k( 20) = ( 0.4714045 -0.2357023 0.2357023), wk = 0.0092593 k( 21) = ( 0.5892557 -0.1178511 0.1178511), wk = 0.0092593 k( 22) = ( 0.7071068 0.0000000 0.0000000), wk = 0.0092593 k( 23) = ( 0.8249579 0.1178511 -0.1178511), wk = 0.0092593 k( 24) = ( 0.9428090 0.2357023 -0.2357023), wk = 0.0092593 k( 25) = ( 0.4714045 -0.4714045 0.4714045), wk = 0.0092593 k( 26) = ( 0.5892557 -0.3535534 0.3535534), wk = 0.0092593 k( 27) = ( 0.7071068 -0.2357023 0.2357023), wk = 0.0092593 k( 28) = ( 0.8249579 -0.1178511 0.1178511), wk = 0.0092593 k( 29) = ( 0.9428090 0.0000000 0.0000000), wk = 0.0092593 k( 30) = ( 1.0606602 0.1178511 -0.1178511), wk = 0.0092593 k( 31) = ( 0.5892557 -0.5892557 0.5892557), wk = 0.0092593 k( 32) = ( 0.7071068 -0.4714045 0.4714045), wk = 0.0092593 k( 33) = ( 0.8249579 -0.3535534 0.3535534), wk = 0.0092593 k( 34) = ( 0.9428090 -0.2357023 0.2357023), wk = 0.0092593 k( 35) = ( 1.0606602 -0.1178511 0.1178511), wk = 0.0092593 k( 36) = ( 1.1785113 0.0000000 0.0000000), wk = 0.0092593 k( 37) = ( -0.1178511 0.1178511 0.1178511), wk = 0.0092593 k( 38) = ( 0.0000000 0.2357023 0.0000000), wk = 0.0092593 k( 39) = ( 0.1178511 0.3535534 -0.1178511), wk = 0.0092593 k( 40) = ( 0.2357023 0.4714045 -0.2357023), wk = 0.0092593 k( 41) = ( 0.3535534 0.5892557 -0.3535534), wk = 0.0092593 k( 42) = ( 0.4714045 0.7071068 -0.4714045), wk = 0.0092593 k( 43) = ( 0.0000000 0.0000000 0.2357023), wk = 0.0092593 k( 44) = ( 0.1178511 0.1178511 0.1178511), wk = 0.0092593 k( 45) = ( 0.2357023 0.2357023 0.0000000), wk = 0.0092593 k( 46) = ( 0.3535534 0.3535534 -0.1178511), wk = 0.0092593 k( 47) = ( 0.4714045 0.4714045 -0.2357023), wk = 0.0092593 k( 48) = ( 0.5892557 0.5892557 -0.3535534), wk = 0.0092593 k( 49) = ( 0.1178511 -0.1178511 0.3535534), wk = 0.0092593 k( 50) = ( 0.2357023 0.0000000 0.2357023), wk = 0.0092593 k( 51) = ( 0.3535534 0.1178511 0.1178511), wk = 0.0092593 k( 52) = ( 0.4714045 0.2357023 0.0000000), wk = 0.0092593 k( 53) = ( 0.5892557 0.3535534 -0.1178511), wk = 0.0092593 k( 54) = ( 0.7071068 0.4714045 -0.2357023), wk = 0.0092593 k( 55) = ( 0.2357023 -0.2357023 0.4714045), wk = 0.0092593 k( 56) = ( 0.3535534 -0.1178511 0.3535534), wk = 0.0092593 k( 57) = ( 0.4714045 0.0000000 0.2357023), wk = 0.0092593 k( 58) = ( 0.5892557 0.1178511 0.1178511), wk = 0.0092593 k( 59) = ( 0.7071068 0.2357023 0.0000000), wk = 0.0092593 k( 60) = ( 0.8249579 0.3535534 -0.1178511), wk = 0.0092593 k( 61) = ( 0.3535534 -0.3535534 0.5892557), wk = 0.0092593 k( 62) = ( 0.4714045 -0.2357023 0.4714045), wk = 0.0092593 k( 63) = ( 0.5892557 -0.1178511 0.3535534), wk = 0.0092593 k( 64) = ( 0.7071068 -0.0000000 0.2357023), wk = 0.0092593 k( 65) = ( 0.8249579 0.1178511 0.1178511), wk = 0.0092593 k( 66) = ( 0.9428090 0.2357023 0.0000000), wk = 0.0092593 k( 67) = ( 0.4714045 -0.4714045 0.7071068), wk = 0.0092593 k( 68) = ( 0.5892557 -0.3535534 0.5892557), wk = 0.0092593 k( 69) = ( 0.7071068 -0.2357023 0.4714045), wk = 0.0092593 k( 70) = ( 0.8249579 -0.1178511 0.3535534), wk = 0.0092593 k( 71) = ( 0.9428090 0.0000000 0.2357023), wk = 0.0092593 k( 72) = ( 1.0606602 0.1178511 0.1178511), wk = 0.0092593 k( 73) = ( -0.2357023 0.2357023 0.2357023), wk = 0.0092593 k( 74) = ( -0.1178511 0.3535534 0.1178511), wk = 0.0092593 k( 75) = ( 0.0000000 0.4714045 0.0000000), wk = 0.0092593 k( 76) = ( 0.1178511 0.5892557 -0.1178511), wk = 0.0092593 k( 77) = ( 0.2357023 0.7071068 -0.2357023), wk = 0.0092593 k( 78) = ( 0.3535534 0.8249579 -0.3535534), wk = 0.0092593 k( 79) = ( -0.1178511 0.1178511 0.3535534), wk = 0.0092593 k( 80) = ( 0.0000000 0.2357023 0.2357023), wk = 0.0092593 k( 81) = ( 0.1178511 0.3535534 0.1178511), wk = 0.0092593 k( 82) = ( 0.2357023 0.4714045 0.0000000), wk = 0.0092593 k( 83) = ( 0.3535534 0.5892557 -0.1178511), wk = 0.0092593 k( 84) = ( 0.4714045 0.7071068 -0.2357023), wk = 0.0092593 k( 85) = ( 0.0000000 0.0000000 0.4714045), wk = 0.0092593 k( 86) = ( 0.1178511 0.1178511 0.3535534), wk = 0.0092593 k( 87) = ( 0.2357023 0.2357023 0.2357023), wk = 0.0092593 k( 88) = ( 0.3535534 0.3535534 0.1178511), wk = 0.0092593 k( 89) = ( 0.4714045 0.4714045 -0.0000000), wk = 0.0092593 k( 90) = ( 0.5892557 0.5892557 -0.1178511), wk = 0.0092593 k( 91) = ( 0.1178511 -0.1178511 0.5892557), wk = 0.0092593 k( 92) = ( 0.2357023 0.0000000 0.4714045), wk = 0.0092593 k( 93) = ( 0.3535534 0.1178511 0.3535534), wk = 0.0092593 k( 94) = ( 0.4714045 0.2357023 0.2357023), wk = 0.0092593 k( 95) = ( 0.5892557 0.3535534 0.1178511), wk = 0.0092593 k( 96) = ( 0.7071068 0.4714045 0.0000000), wk = 0.0092593 k( 97) = ( 0.2357023 -0.2357023 0.7071068), wk = 0.0092593 k( 98) = ( 0.3535534 -0.1178511 0.5892557), wk = 0.0092593 k( 99) = ( 0.4714045 -0.0000000 0.4714045), wk = 0.0092593 k( 100) = ( 0.5892557 0.1178511 0.3535534), wk = 0.0092593 k( 101) = ( 0.7071068 0.2357023 0.2357023), wk = 0.0092593 k( 102) = ( 0.8249579 0.3535534 0.1178511), wk = 0.0092593 k( 103) = ( 0.3535534 -0.3535534 0.8249579), wk = 0.0092593 k( 104) = ( 0.4714045 -0.2357023 0.7071068), wk = 0.0092593 k( 105) = ( 0.5892557 -0.1178511 0.5892557), wk = 0.0092593 k( 106) = ( 0.7071068 0.0000000 0.4714045), wk = 0.0092593 k( 107) = ( 0.8249579 0.1178511 0.3535534), wk = 0.0092593 k( 108) = ( 0.9428090 0.2357023 0.2357023), wk = 0.0092593 k( 109) = ( -0.3535534 0.3535534 0.3535534), wk = 0.0092593 k( 110) = ( -0.2357023 0.4714045 0.2357023), wk = 0.0092593 k( 111) = ( -0.1178511 0.5892557 0.1178511), wk = 0.0092593 k( 112) = ( 0.0000000 0.7071068 0.0000000), wk = 0.0092593 k( 113) = ( 0.1178511 0.8249579 -0.1178511), wk = 0.0092593 k( 114) = ( 0.2357023 0.9428090 -0.2357023), wk = 0.0092593 k( 115) = ( -0.2357023 0.2357023 0.4714045), wk = 0.0092593 k( 116) = ( -0.1178511 0.3535534 0.3535534), wk = 0.0092593 k( 117) = ( 0.0000000 0.4714045 0.2357023), wk = 0.0092593 k( 118) = ( 0.1178511 0.5892557 0.1178511), wk = 0.0092593 k( 119) = ( 0.2357023 0.7071068 0.0000000), wk = 0.0092593 k( 120) = ( 0.3535534 0.8249579 -0.1178511), wk = 0.0092593 k( 121) = ( -0.1178511 0.1178511 0.5892557), wk = 0.0092593 k( 122) = ( 0.0000000 0.2357023 0.4714045), wk = 0.0092593 k( 123) = ( 0.1178511 0.3535534 0.3535534), wk = 0.0092593 k( 124) = ( 0.2357023 0.4714045 0.2357023), wk = 0.0092593 k( 125) = ( 0.3535534 0.5892557 0.1178511), wk = 0.0092593 k( 126) = ( 0.4714045 0.7071068 0.0000000), wk = 0.0092593 k( 127) = ( 0.0000000 0.0000000 0.7071068), wk = 0.0092593 k( 128) = ( 0.1178511 0.1178511 0.5892557), wk = 0.0092593 k( 129) = ( 0.2357023 0.2357023 0.4714045), wk = 0.0092593 k( 130) = ( 0.3535534 0.3535534 0.3535534), wk = 0.0092593 k( 131) = ( 0.4714045 0.4714045 0.2357023), wk = 0.0092593 k( 132) = ( 0.5892557 0.5892557 0.1178511), wk = 0.0092593 k( 133) = ( 0.1178511 -0.1178511 0.8249579), wk = 0.0092593 k( 134) = ( 0.2357023 -0.0000000 0.7071068), wk = 0.0092593 k( 135) = ( 0.3535534 0.1178511 0.5892557), wk = 0.0092593 k( 136) = ( 0.4714045 0.2357023 0.4714045), wk = 0.0092593 k( 137) = ( 0.5892557 0.3535534 0.3535534), wk = 0.0092593 k( 138) = ( 0.7071068 0.4714045 0.2357023), wk = 0.0092593 k( 139) = ( 0.2357023 -0.2357023 0.9428090), wk = 0.0092593 k( 140) = ( 0.3535534 -0.1178511 0.8249579), wk = 0.0092593 k( 141) = ( 0.4714045 0.0000000 0.7071068), wk = 0.0092593 k( 142) = ( 0.5892557 0.1178511 0.5892557), wk = 0.0092593 k( 143) = ( 0.7071068 0.2357023 0.4714045), wk = 0.0092593 k( 144) = ( 0.8249579 0.3535534 0.3535534), wk = 0.0092593 k( 145) = ( -0.4714045 0.4714045 0.4714045), wk = 0.0092593 k( 146) = ( -0.3535534 0.5892557 0.3535534), wk = 0.0092593 k( 147) = ( -0.2357023 0.7071068 0.2357023), wk = 0.0092593 k( 148) = ( -0.1178511 0.8249579 0.1178511), wk = 0.0092593 k( 149) = ( 0.0000000 0.9428090 0.0000000), wk = 0.0092593 k( 150) = ( 0.1178511 1.0606602 -0.1178511), wk = 0.0092593 k( 151) = ( -0.3535534 0.3535534 0.5892557), wk = 0.0092593 k( 152) = ( -0.2357023 0.4714045 0.4714045), wk = 0.0092593 k( 153) = ( -0.1178511 0.5892557 0.3535534), wk = 0.0092593 k( 154) = ( -0.0000000 0.7071068 0.2357023), wk = 0.0092593 k( 155) = ( 0.1178511 0.8249579 0.1178511), wk = 0.0092593 k( 156) = ( 0.2357023 0.9428090 0.0000000), wk = 0.0092593 k( 157) = ( -0.2357023 0.2357023 0.7071068), wk = 0.0092593 k( 158) = ( -0.1178511 0.3535534 0.5892557), wk = 0.0092593 k( 159) = ( -0.0000000 0.4714045 0.4714045), wk = 0.0092593 k( 160) = ( 0.1178511 0.5892557 0.3535534), wk = 0.0092593 k( 161) = ( 0.2357023 0.7071068 0.2357023), wk = 0.0092593 k( 162) = ( 0.3535534 0.8249579 0.1178511), wk = 0.0092593 k( 163) = ( -0.1178511 0.1178511 0.8249579), wk = 0.0092593 k( 164) = ( -0.0000000 0.2357023 0.7071068), wk = 0.0092593 k( 165) = ( 0.1178511 0.3535534 0.5892557), wk = 0.0092593 k( 166) = ( 0.2357023 0.4714045 0.4714045), wk = 0.0092593 k( 167) = ( 0.3535534 0.5892557 0.3535534), wk = 0.0092593 k( 168) = ( 0.4714045 0.7071068 0.2357023), wk = 0.0092593 k( 169) = ( 0.0000000 0.0000000 0.9428090), wk = 0.0092593 k( 170) = ( 0.1178511 0.1178511 0.8249579), wk = 0.0092593 k( 171) = ( 0.2357023 0.2357023 0.7071068), wk = 0.0092593 k( 172) = ( 0.3535534 0.3535534 0.5892557), wk = 0.0092593 k( 173) = ( 0.4714045 0.4714045 0.4714045), wk = 0.0092593 k( 174) = ( 0.5892557 0.5892557 0.3535534), wk = 0.0092593 k( 175) = ( 0.1178511 -0.1178511 1.0606602), wk = 0.0092593 k( 176) = ( 0.2357023 0.0000000 0.9428090), wk = 0.0092593 k( 177) = ( 0.3535534 0.1178511 0.8249579), wk = 0.0092593 k( 178) = ( 0.4714045 0.2357023 0.7071068), wk = 0.0092593 k( 179) = ( 0.5892557 0.3535534 0.5892557), wk = 0.0092593 k( 180) = ( 0.7071068 0.4714045 0.4714045), wk = 0.0092593 k( 181) = ( -0.5892557 0.5892557 0.5892557), wk = 0.0092593 k( 182) = ( -0.4714045 0.7071068 0.4714045), wk = 0.0092593 k( 183) = ( -0.3535534 0.8249579 0.3535534), wk = 0.0092593 k( 184) = ( -0.2357023 0.9428090 0.2357023), wk = 0.0092593 k( 185) = ( -0.1178511 1.0606602 0.1178511), wk = 0.0092593 k( 186) = ( 0.0000000 1.1785113 0.0000000), wk = 0.0092593 k( 187) = ( -0.4714045 0.4714045 0.7071068), wk = 0.0092593 k( 188) = ( -0.3535534 0.5892557 0.5892557), wk = 0.0092593 k( 189) = ( -0.2357023 0.7071068 0.4714045), wk = 0.0092593 k( 190) = ( -0.1178511 0.8249579 0.3535534), wk = 0.0092593 k( 191) = ( 0.0000000 0.9428090 0.2357023), wk = 0.0092593 k( 192) = ( 0.1178511 1.0606602 0.1178511), wk = 0.0092593 k( 193) = ( -0.3535534 0.3535534 0.8249579), wk = 0.0092593 k( 194) = ( -0.2357023 0.4714045 0.7071068), wk = 0.0092593 k( 195) = ( -0.1178511 0.5892557 0.5892557), wk = 0.0092593 k( 196) = ( 0.0000000 0.7071068 0.4714045), wk = 0.0092593 k( 197) = ( 0.1178511 0.8249579 0.3535534), wk = 0.0092593 k( 198) = ( 0.2357023 0.9428090 0.2357023), wk = 0.0092593 k( 199) = ( -0.2357023 0.2357023 0.9428090), wk = 0.0092593 k( 200) = ( -0.1178511 0.3535534 0.8249579), wk = 0.0092593 k( 201) = ( 0.0000000 0.4714045 0.7071068), wk = 0.0092593 k( 202) = ( 0.1178511 0.5892557 0.5892557), wk = 0.0092593 k( 203) = ( 0.2357023 0.7071068 0.4714045), wk = 0.0092593 k( 204) = ( 0.3535534 0.8249579 0.3535534), wk = 0.0092593 k( 205) = ( -0.1178511 0.1178511 1.0606602), wk = 0.0092593 k( 206) = ( 0.0000000 0.2357023 0.9428090), wk = 0.0092593 k( 207) = ( 0.1178511 0.3535534 0.8249579), wk = 0.0092593 k( 208) = ( 0.2357023 0.4714045 0.7071068), wk = 0.0092593 k( 209) = ( 0.3535534 0.5892557 0.5892557), wk = 0.0092593 k( 210) = ( 0.4714045 0.7071068 0.4714045), wk = 0.0092593 k( 211) = ( 0.0000000 0.0000000 1.1785113), wk = 0.0092593 k( 212) = ( 0.1178511 0.1178511 1.0606602), wk = 0.0092593 k( 213) = ( 0.2357023 0.2357023 0.9428090), wk = 0.0092593 k( 214) = ( 0.3535534 0.3535534 0.8249579), wk = 0.0092593 k( 215) = ( 0.4714045 0.4714045 0.7071068), wk = 0.0092593 k( 216) = ( 0.5892557 0.5892557 0.5892557), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0092593 k( 5) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0092593 k( 6) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0092593 k( 11) = ( 0.0000000 0.1666667 0.6666667), wk = 0.0092593 k( 12) = ( 0.0000000 0.1666667 0.8333333), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0092593 k( 17) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0092593 k( 18) = ( 0.0000000 0.3333333 0.8333333), wk = 0.0092593 k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0092593 k( 21) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0092593 k( 22) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0092593 k( 23) = ( 0.0000000 0.5000000 0.6666667), wk = 0.0092593 k( 24) = ( 0.0000000 0.5000000 0.8333333), wk = 0.0092593 k( 25) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593 k( 26) = ( 0.0000000 0.6666667 0.1666667), wk = 0.0092593 k( 27) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0092593 k( 28) = ( 0.0000000 0.6666667 0.5000000), wk = 0.0092593 k( 29) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0092593 k( 30) = ( 0.0000000 0.6666667 0.8333333), wk = 0.0092593 k( 31) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0092593 k( 32) = ( 0.0000000 0.8333333 0.1666667), wk = 0.0092593 k( 33) = ( 0.0000000 0.8333333 0.3333333), wk = 0.0092593 k( 34) = ( 0.0000000 0.8333333 0.5000000), wk = 0.0092593 k( 35) = ( 0.0000000 0.8333333 0.6666667), wk = 0.0092593 k( 36) = ( 0.0000000 0.8333333 0.8333333), wk = 0.0092593 k( 37) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 38) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 40) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0092593 k( 41) = ( 0.1666667 0.0000000 0.6666667), wk = 0.0092593 k( 42) = ( 0.1666667 0.0000000 0.8333333), wk = 0.0092593 k( 43) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 46) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0092593 k( 47) = ( 0.1666667 0.1666667 0.6666667), wk = 0.0092593 k( 48) = ( 0.1666667 0.1666667 0.8333333), wk = 0.0092593 k( 49) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 50) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 52) = ( 0.1666667 0.3333333 0.5000000), wk = 0.0092593 k( 53) = ( 0.1666667 0.3333333 0.6666667), wk = 0.0092593 k( 54) = ( 0.1666667 0.3333333 0.8333333), wk = 0.0092593 k( 55) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0092593 k( 56) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0092593 k( 57) = ( 0.1666667 0.5000000 0.3333333), wk = 0.0092593 k( 58) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0092593 k( 59) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0092593 k( 60) = ( 0.1666667 0.5000000 0.8333333), wk = 0.0092593 k( 61) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0092593 k( 62) = ( 0.1666667 0.6666667 0.1666667), wk = 0.0092593 k( 63) = ( 0.1666667 0.6666667 0.3333333), wk = 0.0092593 k( 64) = ( 0.1666667 0.6666667 0.5000000), wk = 0.0092593 k( 65) = ( 0.1666667 0.6666667 0.6666667), wk = 0.0092593 k( 66) = ( 0.1666667 0.6666667 0.8333333), wk = 0.0092593 k( 67) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0092593 k( 68) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0092593 k( 69) = ( 0.1666667 0.8333333 0.3333333), wk = 0.0092593 k( 70) = ( 0.1666667 0.8333333 0.5000000), wk = 0.0092593 k( 71) = ( 0.1666667 0.8333333 0.6666667), wk = 0.0092593 k( 72) = ( 0.1666667 0.8333333 0.8333333), wk = 0.0092593 k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 74) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 76) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0092593 k( 77) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0092593 k( 78) = ( 0.3333333 0.0000000 0.8333333), wk = 0.0092593 k( 79) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 80) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 82) = ( 0.3333333 0.1666667 0.5000000), wk = 0.0092593 k( 83) = ( 0.3333333 0.1666667 0.6666667), wk = 0.0092593 k( 84) = ( 0.3333333 0.1666667 0.8333333), wk = 0.0092593 k( 85) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 86) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 88) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0092593 k( 89) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0092593 k( 90) = ( 0.3333333 0.3333333 0.8333333), wk = 0.0092593 k( 91) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0092593 k( 92) = ( 0.3333333 0.5000000 0.1666667), wk = 0.0092593 k( 93) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0092593 k( 94) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0092593 k( 95) = ( 0.3333333 0.5000000 0.6666667), wk = 0.0092593 k( 96) = ( 0.3333333 0.5000000 0.8333333), wk = 0.0092593 k( 97) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0092593 k( 98) = ( 0.3333333 0.6666667 0.1666667), wk = 0.0092593 k( 99) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0092593 k( 100) = ( 0.3333333 0.6666667 0.5000000), wk = 0.0092593 k( 101) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0092593 k( 102) = ( 0.3333333 0.6666667 0.8333333), wk = 0.0092593 k( 103) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0092593 k( 104) = ( 0.3333333 0.8333333 0.1666667), wk = 0.0092593 k( 105) = ( 0.3333333 0.8333333 0.3333333), wk = 0.0092593 k( 106) = ( 0.3333333 0.8333333 0.5000000), wk = 0.0092593 k( 107) = ( 0.3333333 0.8333333 0.6666667), wk = 0.0092593 k( 108) = ( 0.3333333 0.8333333 0.8333333), wk = 0.0092593 k( 109) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 110) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 111) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 112) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0092593 k( 113) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0092593 k( 114) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0092593 k( 115) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0092593 k( 116) = ( 0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 117) = ( 0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 118) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0092593 k( 119) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0092593 k( 120) = ( 0.5000000 0.1666667 0.8333333), wk = 0.0092593 k( 121) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0092593 k( 122) = ( 0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 123) = ( 0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 124) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0092593 k( 125) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0092593 k( 126) = ( 0.5000000 0.3333333 0.8333333), wk = 0.0092593 k( 127) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0092593 k( 128) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0092593 k( 129) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0092593 k( 130) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0092593 k( 131) = ( 0.5000000 0.5000000 0.6666667), wk = 0.0092593 k( 132) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0092593 k( 133) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0092593 k( 134) = ( 0.5000000 0.6666667 0.1666667), wk = 0.0092593 k( 135) = ( 0.5000000 0.6666667 0.3333333), wk = 0.0092593 k( 136) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0092593 k( 137) = ( 0.5000000 0.6666667 0.6666667), wk = 0.0092593 k( 138) = ( 0.5000000 0.6666667 0.8333333), wk = 0.0092593 k( 139) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0092593 k( 140) = ( 0.5000000 0.8333333 0.1666667), wk = 0.0092593 k( 141) = ( 0.5000000 0.8333333 0.3333333), wk = 0.0092593 k( 142) = ( 0.5000000 0.8333333 0.5000000), wk = 0.0092593 k( 143) = ( 0.5000000 0.8333333 0.6666667), wk = 0.0092593 k( 144) = ( 0.5000000 0.8333333 0.8333333), wk = 0.0092593 k( 145) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0092593 k( 146) = ( 0.6666667 0.0000000 0.1666667), wk = 0.0092593 k( 147) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0092593 k( 148) = ( 0.6666667 0.0000000 0.5000000), wk = 0.0092593 k( 149) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0092593 k( 150) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0092593 k( 151) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0092593 k( 152) = ( 0.6666667 0.1666667 0.1666667), wk = 0.0092593 k( 153) = ( 0.6666667 0.1666667 0.3333333), wk = 0.0092593 k( 154) = ( 0.6666667 0.1666667 0.5000000), wk = 0.0092593 k( 155) = ( 0.6666667 0.1666667 0.6666667), wk = 0.0092593 k( 156) = ( 0.6666667 0.1666667 0.8333333), wk = 0.0092593 k( 157) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0092593 k( 158) = ( 0.6666667 0.3333333 0.1666667), wk = 0.0092593 k( 159) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0092593 k( 160) = ( 0.6666667 0.3333333 0.5000000), wk = 0.0092593 k( 161) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0092593 k( 162) = ( 0.6666667 0.3333333 0.8333333), wk = 0.0092593 k( 163) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0092593 k( 164) = ( 0.6666667 0.5000000 0.1666667), wk = 0.0092593 k( 165) = ( 0.6666667 0.5000000 0.3333333), wk = 0.0092593 k( 166) = ( 0.6666667 0.5000000 0.5000000), wk = 0.0092593 k( 167) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0092593 k( 168) = ( 0.6666667 0.5000000 0.8333333), wk = 0.0092593 k( 169) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0092593 k( 170) = ( 0.6666667 0.6666667 0.1666667), wk = 0.0092593 k( 171) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0092593 k( 172) = ( 0.6666667 0.6666667 0.5000000), wk = 0.0092593 k( 173) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0092593 k( 174) = ( 0.6666667 0.6666667 0.8333333), wk = 0.0092593 k( 175) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0092593 k( 176) = ( 0.6666667 0.8333333 0.1666667), wk = 0.0092593 k( 177) = ( 0.6666667 0.8333333 0.3333333), wk = 0.0092593 k( 178) = ( 0.6666667 0.8333333 0.5000000), wk = 0.0092593 k( 179) = ( 0.6666667 0.8333333 0.6666667), wk = 0.0092593 k( 180) = ( 0.6666667 0.8333333 0.8333333), wk = 0.0092593 k( 181) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0092593 k( 182) = ( 0.8333333 0.0000000 0.1666667), wk = 0.0092593 k( 183) = ( 0.8333333 0.0000000 0.3333333), wk = 0.0092593 k( 184) = ( 0.8333333 0.0000000 0.5000000), wk = 0.0092593 k( 185) = ( 0.8333333 0.0000000 0.6666667), wk = 0.0092593 k( 186) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0092593 k( 187) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0092593 k( 188) = ( 0.8333333 0.1666667 0.1666667), wk = 0.0092593 k( 189) = ( 0.8333333 0.1666667 0.3333333), wk = 0.0092593 k( 190) = ( 0.8333333 0.1666667 0.5000000), wk = 0.0092593 k( 191) = ( 0.8333333 0.1666667 0.6666667), wk = 0.0092593 k( 192) = ( 0.8333333 0.1666667 0.8333333), wk = 0.0092593 k( 193) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0092593 k( 194) = ( 0.8333333 0.3333333 0.1666667), wk = 0.0092593 k( 195) = ( 0.8333333 0.3333333 0.3333333), wk = 0.0092593 k( 196) = ( 0.8333333 0.3333333 0.5000000), wk = 0.0092593 k( 197) = ( 0.8333333 0.3333333 0.6666667), wk = 0.0092593 k( 198) = ( 0.8333333 0.3333333 0.8333333), wk = 0.0092593 k( 199) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0092593 k( 200) = ( 0.8333333 0.5000000 0.1666667), wk = 0.0092593 k( 201) = ( 0.8333333 0.5000000 0.3333333), wk = 0.0092593 k( 202) = ( 0.8333333 0.5000000 0.5000000), wk = 0.0092593 k( 203) = ( 0.8333333 0.5000000 0.6666667), wk = 0.0092593 k( 204) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0092593 k( 205) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0092593 k( 206) = ( 0.8333333 0.6666667 0.1666667), wk = 0.0092593 k( 207) = ( 0.8333333 0.6666667 0.3333333), wk = 0.0092593 k( 208) = ( 0.8333333 0.6666667 0.5000000), wk = 0.0092593 k( 209) = ( 0.8333333 0.6666667 0.6666667), wk = 0.0092593 k( 210) = ( 0.8333333 0.6666667 0.8333333), wk = 0.0092593 k( 211) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0092593 k( 212) = ( 0.8333333 0.8333333 0.1666667), wk = 0.0092593 k( 213) = ( 0.8333333 0.8333333 0.3333333), wk = 0.0092593 k( 214) = ( 0.8333333 0.8333333 0.5000000), wk = 0.0092593 k( 215) = ( 0.8333333 0.8333333 0.6666667), wk = 0.0092593 k( 216) = ( 0.8333333 0.8333333 0.8333333), wk = 0.0092593 Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) Dynamical RAM for wfc: 0.04 MB Dynamical RAM for wfc (w. buffer): 0.04 MB Dynamical RAM for str. fact: 0.07 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.15 MB Dynamical RAM for qrad: 0.36 MB Dynamical RAM for rho,v,vnew: 0.54 MB Dynamical RAM for G-vectors: 0.32 MB Dynamical RAM for h,s,v(r/c): 0.00 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.07 MB Dynamical RAM for hpsi: 0.07 MB Dynamical RAM for wfcinit/wfcrot: 0.15 MB Estimated static dynamical RAM per process > 2.15 MB Estimated max dynamical RAM per process > 2.30 MB Estimated total dynamical RAM > 18.41 MB The potential is recalculated from file : ./tmp/diamond.save/charge-density Starting wfcs are 8 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 27 on this pool total cpu time spent up to now is 0.1 secs Computing kpt #: 2 of 27 on this pool total cpu time spent up to now is 0.2 secs Computing kpt #: 3 of 27 on this pool total cpu time spent up to now is 0.2 secs Computing kpt #: 4 of 27 on this pool total cpu time spent up to now is 0.2 secs Computing kpt #: 5 of 27 on this pool total cpu time spent up to now is 0.3 secs Computing kpt #: 6 of 27 on this pool total cpu time spent up to now is 0.3 secs Computing kpt #: 7 of 27 on this pool total cpu time spent up to now is 0.4 secs Computing kpt #: 8 of 27 on this pool total cpu time spent up to now is 0.4 secs Computing kpt #: 9 of 27 on this pool total cpu time spent up to now is 0.5 secs Computing kpt #: 10 of 27 on this pool total cpu time spent up to now is 0.5 secs Computing kpt #: 11 of 27 on this pool total cpu time spent up to now is 0.5 secs Computing kpt #: 12 of 27 on this pool total cpu time spent up to now is 0.6 secs Computing kpt #: 13 of 27 on this pool total cpu time spent up to now is 0.6 secs Computing kpt #: 14 of 27 on this pool total cpu time spent up to now is 0.7 secs Computing kpt #: 15 of 27 on this pool total cpu time spent up to now is 0.7 secs Computing kpt #: 16 of 27 on this pool total cpu time spent up to now is 0.8 secs Computing kpt #: 17 of 27 on this pool total cpu time spent up to now is 0.8 secs Computing kpt #: 18 of 27 on this pool total cpu time spent up to now is 0.9 secs Computing kpt #: 19 of 27 on this pool total cpu time spent up to now is 0.9 secs Computing kpt #: 20 of 27 on this pool total cpu time spent up to now is 1.0 secs Computing kpt #: 21 of 27 on this pool total cpu time spent up to now is 1.0 secs Computing kpt #: 22 of 27 on this pool total cpu time spent up to now is 1.1 secs Computing kpt #: 23 of 27 on this pool total cpu time spent up to now is 1.1 secs Computing kpt #: 24 of 27 on this pool total cpu time spent up to now is 1.2 secs Computing kpt #: 25 of 27 on this pool total cpu time spent up to now is 1.2 secs Computing kpt #: 26 of 27 on this pool total cpu time spent up to now is 1.3 secs Computing kpt #: 27 of 27 on this pool total cpu time spent up to now is 1.3 secs ethr = 1.00E-13, avg # of iterations = 30.4 total cpu time spent up to now is 1.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): -8.1313 13.3647 13.3647 13.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179-0.1179 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357-0.2357 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536-0.3536 ( 610 PWs) bands (ev): -2.3576 -0.0282 10.5580 10.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714-0.4714 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893-0.5893 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179-0.1179 0.1179 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.0000 0.0000 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179-0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.2357-0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.3536-0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.4714-0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357-0.2357 0.2357 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.1179 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.0000 0.0000 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.1179-0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.2357-0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.3536-0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.3536 0.3536 ( 610 PWs) bands (ev): -2.3576 -0.0282 10.5580 10.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.2357 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.1179 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.0000 0.0000 ( 620 PWs) bands (ev): 0.5808 0.5808 7.0497 7.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.1179-0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428 0.2357-0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.4714 0.4714 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071-0.2357 0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250-0.1179 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428 0.0000 0.0000 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 1.0607 0.1179-0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.5893 0.5893 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071-0.4714 0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250-0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428-0.2357 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 1.0607-0.1179 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 1.1785 0.0000 0.0000 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2357 0.0000 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.3536-0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.4714-0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.5893-0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.7071-0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.2357 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179 0.1179 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357 0.0000 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536-0.1179 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714-0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893-0.3536 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179-0.1179 0.3536 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.0000 0.2357 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.2357 0.0000 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.3536-0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.4714-0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357-0.2357 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.1179 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.0000 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.1179 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.2357 0.0000 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.3536-0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.3536 0.5893 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.2357 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.1179 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071-0.0000 0.2357 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.1179 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428 0.2357 0.0000 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.4714 0.7071 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.3536 0.5893 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071-0.2357 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250-0.1179 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428 0.0000 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 1.0607 0.1179 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.4714 0.0000 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.5893-0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.7071-0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.8250-0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2357 0.2357 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.3536 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.4714 0.0000 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.5893-0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.7071-0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.4714 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179 0.3536 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357 0.2357 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536 0.1179 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714-0.0000 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893-0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179-0.1179 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.0000 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.2357 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.3536 0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.4714 0.0000 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357-0.2357 0.7071 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.1179 0.5893 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.0000 0.4714 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.1179 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.2357 0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.3536 0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.3536 0.8250 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714-0.2357 0.7071 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893-0.1179 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.0000 0.4714 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.1179 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.9428 0.2357 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): -2.3576 -0.0282 10.5580 10.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.7071 0.0000 ( 620 PWs) bands (ev): 0.5808 0.5808 7.0497 7.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.8250-0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.9428-0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.4714 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.5893 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.7071 0.0000 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.8250-0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2357 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.4714 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.5893 0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.7071 0.0000 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.7071 ( 620 PWs) bands (ev): 0.5808 0.5808 7.0497 7.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536 0.3536 ( 610 PWs) bands (ev): -2.3576 -0.0282 10.5580 10.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179-0.1179 0.8250 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357-0.0000 0.7071 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179 0.5893 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.2357 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.4714 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357-0.2357 0.9428 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536-0.1179 0.8250 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.0000 0.7071 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.1179 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.2357 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.8250 0.3536 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.9428 0.0000 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 1.0607-0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.0000 0.7071 0.2357 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.8250 0.1179 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.9428 0.0000 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.0000 0.4714 0.4714 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.5893 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.7071 0.2357 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.8250 0.1179 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.0000 0.2357 0.7071 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.3536 0.5893 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.4714 0.4714 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.5893 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.7071 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 0.9428 ( 612 PWs) bands (ev): -4.1120 6.1719 8.0419 8.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179 0.8250 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357 0.7071 ( 606 PWs) bands (ev): -0.7103 2.4097 3.9790 8.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536 0.5893 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714 0.4714 ( 601 PWs) bands (ev): -5.1170 3.9808 11.0429 11.0429 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893 0.3536 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179-0.1179 1.0607 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.0000 0.9428 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.1179 0.8250 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.2357 0.7071 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.3536 0.5893 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.7071 0.4714 0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 1.1785 0.0000 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.9428 0.2357 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 1.0607 0.1179 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.7071 0.4714 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.8250 0.3536 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.9428 0.2357 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.4714 0.7071 ( 600 PWs) bands (ev): 1.1243 1.1243 5.5460 5.5460 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.5893 0.5893 ( 603 PWs) bands (ev): -1.5297 3.1272 5.7038 7.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.7071 0.4714 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.8250 0.3536 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k =-0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.2357 0.9428 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.3536 0.8250 ( 608 PWs) bands (ev): -0.5802 1.6326 5.5312 7.4308 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.4714 0.7071 ( 598 PWs) bands (ev): -3.1761 4.6571 6.0438 8.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.5893 0.5893 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.7071 0.4714 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.0000 0.0000 1.1785 ( 584 PWs) bands (ev): -7.1100 10.7963 10.7963 11.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.1179 0.1179 1.0607 ( 606 PWs) bands (ev): -5.3541 6.1309 9.5240 9.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.2357 0.2357 0.9428 ( 606 PWs) bands (ev): -2.3798 1.3352 8.3687 9.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.3536 0.3536 0.8250 ( 596 PWs) bands (ev): -3.4458 2.8139 7.6831 10.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.4714 0.4714 0.7071 ( 596 PWs) bands (ev): -6.1030 7.6608 8.5528 11.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 k = 0.5893 0.5893 0.5893 ( 585 PWs) bands (ev): -7.3648 9.6105 12.3476 12.3476 occupation numbers 1.0000 1.0000 1.0000 1.0000 highest occupied level (ev): 13.3647 Writing all to output data dir ./tmp/diamond.save/ init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 1.17s CPU 1.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 27 calls) wfcinit:wfcr : 0.04s CPU 0.05s WALL ( 27 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.17s CPU 1.23s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) init_us_2:cp : 0.00s CPU 0.00s WALL ( 27 calls) cegterg : 0.70s CPU 0.76s WALL ( 58 calls) Called by sum_band: Called by *egterg: cdiaghg : 0.02s CPU 0.02s WALL ( 886 calls) cegterg:over : 0.03s CPU 0.03s WALL ( 859 calls) cegterg:upda : 0.01s CPU 0.01s WALL ( 859 calls) cegterg:last : 0.01s CPU 0.02s WALL ( 828 calls) h_psi : 0.64s CPU 0.70s WALL ( 944 calls) g_psi : 0.01s CPU 0.01s WALL ( 859 calls) Called by h_psi: h_psi:calbec : 0.02s CPU 0.02s WALL ( 944 calls) vloc_psi : 0.60s CPU 0.65s WALL ( 944 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 944 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 944 calls) fft : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.53s CPU 0.58s WALL ( 7274 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines PWSCF : 1.25s CPU 1.34s WALL This run was terminated on: 21:20: 8 5Mar2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=