Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:10 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); 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 31 8 1915 1153 172 Max 44 32 9 1920 1173 179 Sum 3133 2241 641 138061 84023 12637 bravais-lattice index = 14 lattice parameter (alat) = 12.1509 a.u. unit-cell volume = 1872.1514 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.150938 celldm(2)= 1.000000 celldm(3)= 1.043546 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.043546 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.958271 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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) = ( -1 0 0 ) ( 0 -1 0 ) ( 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5217729 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5217729 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5217729 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5217729 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 3 4 90 deg rotation - cart. axis [0,0,-1] -2C4 -3 -4 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 7 -7 -8 8 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2395678), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4791356), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2395678), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.4791356), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2395678), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.4791356), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2395678), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.4791356), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2395678), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.4791356), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2395678), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.4791356), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.1250000 k( 15) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 17) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 138061 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 84023 G-vectors FFT dimensions: ( 54, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 312, 88) NL pseudopotentials 0.43 Mb ( 156, 180) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1917) G-vector shells 0.01 Mb ( 936) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 312, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.48 Mb ( 180, 2, 88) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 73.99675, renormalised to 74.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 2.7 total cpu time spent up to now is 22.3 secs total energy = -402.88340936 Ry Harris-Foulkes estimate = -402.98316506 Ry estimated scf accuracy < 0.17876323 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.5 total cpu time spent up to now is 30.6 secs total energy = -402.78779424 Ry Harris-Foulkes estimate = -403.00179777 Ry estimated scf accuracy < 0.61528572 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 4.1 total cpu time spent up to now is 39.9 secs total energy = -402.87844506 Ry Harris-Foulkes estimate = -402.98612620 Ry estimated scf accuracy < 0.53229616 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 3.2 total cpu time spent up to now is 47.4 secs total energy = -402.93281547 Ry Harris-Foulkes estimate = -402.93400939 Ry estimated scf accuracy < 0.00359762 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 3.5 total cpu time spent up to now is 55.2 secs total energy = -402.93334196 Ry Harris-Foulkes estimate = -402.93339420 Ry estimated scf accuracy < 0.00029082 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 4.2 total cpu time spent up to now is 63.4 secs total energy = -402.93340928 Ry Harris-Foulkes estimate = -402.93341419 Ry estimated scf accuracy < 0.00002815 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 1.8 total cpu time spent up to now is 69.4 secs total energy = -402.93340977 Ry Harris-Foulkes estimate = -402.93341120 Ry estimated scf accuracy < 0.00000643 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 3.4 total cpu time spent up to now is 77.3 secs total energy = -402.93341136 Ry Harris-Foulkes estimate = -402.93341163 Ry estimated scf accuracy < 0.00000183 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 82.9 secs total energy = -402.93341135 Ry Harris-Foulkes estimate = -402.93341143 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 3.3 total cpu time spent up to now is 90.5 secs total energy = -402.93341144 Ry Harris-Foulkes estimate = -402.93341144 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 97.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10499 PWs) bands (ev): -50.0284 -50.0284 -50.0139 -50.0139 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3793 -25.3793 -25.3500 -25.3500 -25.3200 -25.3200 -8.2311 -8.2311 -7.4420 -7.4420 -6.7043 -6.7043 -6.5105 -6.5105 -6.4399 -6.4399 -6.4262 -6.4262 -6.2013 -6.2013 -6.1997 -6.1997 0.6121 0.6121 0.8186 0.8186 1.1396 1.1396 1.5634 1.5634 1.8029 1.8029 1.9174 1.9174 2.2499 2.2499 2.6859 2.6859 2.8748 2.8748 2.8897 2.8897 3.2445 3.2445 3.2991 3.2991 3.3947 3.3947 3.7245 3.7245 4.3311 4.3311 4.3713 4.3713 4.5263 4.5263 4.5338 4.5338 4.5876 4.5876 5.4209 5.4209 5.4701 5.4701 6.2176 6.2176 6.3451 6.3452 6.8558 6.8558 7.1105 7.1105 7.2146 7.2146 7.5826 7.5827 7.6252 7.6252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2396 ( 10540 PWs) bands (ev): -50.0264 -50.0264 -50.0162 -50.0162 -27.5166 -27.5166 -27.4835 -27.4835 -25.4394 -25.4394 -25.3751 -25.3751 -25.3543 -25.3543 -25.3414 -25.3414 -8.1296 -8.1296 -7.5748 -7.5748 -6.6751 -6.6751 -6.5379 -6.5379 -6.4061 -6.4061 -6.3940 -6.3940 -6.2374 -6.2374 -6.2338 -6.2338 0.8190 0.8190 1.0355 1.0355 1.2316 1.2316 1.3165 1.3165 1.9125 1.9125 1.9881 1.9881 2.0289 2.0289 2.5221 2.5221 2.6473 2.6473 3.2225 3.2225 3.4591 3.4591 3.5033 3.5033 3.6943 3.6943 3.7725 3.7725 3.8459 3.8459 4.1829 4.1829 4.2862 4.2862 4.3936 4.3936 4.5116 4.5116 5.2827 5.2827 5.6623 5.6623 6.3040 6.3040 6.4581 6.4581 6.8012 6.8012 7.0338 7.0338 7.1438 7.1438 7.2691 7.2691 7.4033 7.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4791 ( 10468 PWs) bands (ev): -50.0211 -50.0211 -50.0211 -50.0211 -27.4995 -27.4995 -27.4995 -27.4995 -25.3914 -25.3914 -25.3914 -25.3914 -25.3647 -25.3647 -25.3647 -25.3647 -7.8675 -7.8675 -7.8675 -7.8675 -6.6055 -6.6055 -6.6055 -6.6055 -6.3229 -6.3229 -6.3229 -6.3229 -6.3148 -6.3148 -6.3148 -6.3148 1.0378 1.0378 1.0378 1.0378 1.3423 1.3423 1.3423 1.3423 2.1911 2.1911 2.1911 2.1911 2.2910 2.2910 2.2910 2.2910 2.4266 2.4266 2.4266 2.4266 3.7294 3.7294 3.7294 3.7294 3.8030 3.8030 3.8030 3.8030 3.8952 3.8952 3.8952 3.8952 4.0828 4.0828 4.0828 4.0828 4.9196 4.9196 4.9196 4.9196 6.3234 6.3234 6.3234 6.3234 6.5991 6.5991 6.5991 6.5991 6.7783 6.7783 6.7783 6.7783 7.0734 7.0734 7.0734 7.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 10503 PWs) bands (ev): -50.0284 -50.0284 -50.0140 -50.0140 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3794 -25.3794 -25.3500 -25.3500 -25.3200 -25.3200 -8.0969 -8.0960 -7.3527 -7.3505 -7.0919 -7.0913 -6.7532 -6.7518 -6.3713 -6.3712 -6.2566 -6.2563 -6.1526 -6.1522 -6.1339 -6.1325 0.6796 0.6801 0.9759 0.9796 1.1587 1.1640 1.2180 1.2226 2.0485 2.0521 2.1100 2.1205 2.2314 2.2479 2.4692 2.4840 2.8465 2.8685 3.1425 3.1853 3.3073 3.3100 3.3978 3.4059 3.4761 3.5185 3.9088 3.9420 4.1854 4.2120 4.2915 4.3956 4.4325 4.4460 4.4886 4.5921 4.6027 4.6537 5.1210 5.1313 5.4624 5.5378 5.9697 5.9730 6.1273 6.1409 6.5244 6.5508 6.8278 6.8409 7.3247 7.3477 7.5013 7.5382 7.5893 7.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2396 ( 10532 PWs) bands (ev): -50.0264 -50.0264 -50.0161 -50.0161 -27.5165 -27.5165 -27.4835 -27.4835 -25.4394 -25.4394 -25.3751 -25.3751 -25.3543 -25.3543 -25.3414 -25.3414 -7.9994 -7.9983 -7.4747 -7.4728 -7.0438 -7.0431 -6.8039 -6.8027 -6.3487 -6.3486 -6.2587 -6.2586 -6.1663 -6.1657 -6.1462 -6.1449 0.8034 0.8035 1.0397 1.0401 1.2142 1.2167 1.3790 1.3796 1.9202 1.9205 1.9969 1.9974 2.2053 2.2145 2.5641 2.5877 2.9970 3.0233 3.0686 3.0812 3.3863 3.4105 3.5435 3.5489 3.6872 3.7360 3.8309 3.8762 3.9819 4.0084 4.1156 4.1437 4.2894 4.2906 4.4067 4.4086 4.5831 4.5996 5.0432 5.0608 5.6035 5.6421 5.9955 5.9979 6.2208 6.2235 6.5603 6.5848 6.7807 6.7831 7.2464 7.2544 7.4351 7.4469 7.5071 7.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.4791 ( 10544 PWs) bands (ev): -50.0213 -50.0213 -50.0213 -50.0213 -27.4995 -27.4995 -27.4995 -27.4995 -25.3915 -25.3915 -25.3915 -25.3915 -25.3647 -25.3647 -25.3647 -25.3647 -7.7494 -7.7494 -7.7478 -7.7478 -6.9253 -6.9253 -6.9242 -6.9242 -6.2948 -6.2948 -6.2941 -6.2941 -6.1678 -6.1678 -6.1668 -6.1668 0.9239 0.9239 0.9284 0.9284 1.4379 1.4379 1.4478 1.4478 2.0667 2.0667 2.1069 2.1069 2.4624 2.4624 2.4883 2.4883 2.7783 2.7783 2.8279 2.8279 3.4519 3.4519 3.4641 3.4641 3.6932 3.6932 3.7608 3.7608 3.8747 3.8747 3.9611 3.9611 4.3978 4.3978 4.4725 4.4725 4.7553 4.7553 4.8097 4.8097 6.0355 6.0355 6.0675 6.0675 6.4575 6.4575 6.5006 6.5006 6.6140 6.6140 6.6482 6.6482 7.2947 7.2947 7.3263 7.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 10510 PWs) bands (ev): -50.0285 -50.0285 -50.0139 -50.0139 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3794 -25.3794 -25.3500 -25.3500 -25.3200 -25.3200 -7.8441 -7.8441 -7.4822 -7.4822 -7.1154 -7.1154 -7.0812 -7.0812 -6.3140 -6.3140 -6.2149 -6.2149 -6.1211 -6.1211 -6.0830 -6.0830 0.6364 0.6364 1.0873 1.0873 1.2234 1.2234 1.3526 1.3526 1.8953 1.8953 2.0495 2.0495 2.3248 2.3248 2.6016 2.6016 3.0596 3.0596 3.1676 3.1676 3.3943 3.3943 3.4799 3.4799 3.4968 3.4968 4.1782 4.1782 4.2845 4.2845 4.3201 4.3201 4.3815 4.3815 4.5014 4.5014 4.5446 4.5446 4.7328 4.7328 5.5856 5.5856 5.8861 5.8861 6.0092 6.0092 6.1655 6.1655 6.3986 6.3986 7.3361 7.3361 7.4960 7.4960 7.6083 7.6083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2396 ( 10518 PWs) bands (ev): -50.0263 -50.0263 -50.0161 -50.0161 -27.5165 -27.5165 -27.4835 -27.4835 -25.4394 -25.4394 -25.3751 -25.3751 -25.3543 -25.3543 -25.3414 -25.3414 -7.7477 -7.7477 -7.4267 -7.4267 -7.2336 -7.2336 -7.1429 -7.1429 -6.3015 -6.3015 -6.2306 -6.2306 -6.1166 -6.1166 -6.0881 -6.0881 0.6889 0.6889 1.1381 1.1381 1.1854 1.1854 1.6124 1.6124 1.7469 1.7469 2.1179 2.1179 2.4954 2.4954 2.6462 2.6462 2.8407 2.8407 3.2037 3.2037 3.4686 3.4686 3.5642 3.5642 3.7531 3.7531 4.0135 4.0135 4.0664 4.0664 4.1598 4.1598 4.3268 4.3268 4.5074 4.5074 4.5235 4.5235 4.6641 4.6641 5.7166 5.7166 5.8546 5.8546 6.1030 6.1030 6.1950 6.1950 6.3145 6.3145 7.2670 7.2670 7.4895 7.4895 7.5633 7.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4791 ( 10532 PWs) bands (ev): -50.0213 -50.0213 -50.0213 -50.0213 -27.4995 -27.4995 -27.4995 -27.4995 -25.3915 -25.3915 -25.3915 -25.3915 -25.3647 -25.3647 -25.3647 -25.3647 -7.5017 -7.5017 -7.5017 -7.5017 -7.2880 -7.2880 -7.2880 -7.2880 -6.2675 -6.2675 -6.2675 -6.2675 -6.1023 -6.1023 -6.1023 -6.1023 0.8495 0.8495 0.8495 0.8495 1.4425 1.4425 1.4425 1.4425 2.3977 2.3977 2.3977 2.3977 2.4664 2.4664 2.4664 2.4664 2.9805 2.9805 2.9805 2.9805 3.3313 3.3313 3.3313 3.3313 3.7611 3.7611 3.7611 3.7611 3.9773 3.9773 3.9773 3.9773 4.4960 4.4960 4.4960 4.4960 4.7177 4.7177 4.7177 4.7177 5.9984 5.9984 5.9984 5.9984 6.0701 6.0701 6.0701 6.0701 6.5455 6.5455 6.5455 6.5455 7.2703 7.2703 7.2703 7.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 10527 PWs) bands (ev): -50.0285 -50.0285 -50.0139 -50.0139 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3794 -25.3794 -25.3500 -25.3500 -25.3201 -25.3200 -7.9638 -7.9625 -7.2808 -7.2782 -7.1754 -7.1749 -6.8476 -6.8475 -6.6143 -6.6125 -6.2889 -6.2850 -6.1244 -6.1243 -5.9970 -5.9969 0.8711 0.8728 1.1423 1.1501 1.2455 1.2487 1.3258 1.3269 2.0872 2.1117 2.1677 2.1813 2.2966 2.3164 2.4692 2.4697 2.9009 2.9027 3.0401 3.1110 3.1535 3.1974 3.3280 3.3737 3.6257 3.6435 3.8025 3.8586 4.0234 4.0740 4.2738 4.3455 4.3838 4.3855 4.4800 4.4841 4.6032 4.6107 4.6942 4.7266 5.3380 5.5241 5.6330 5.7506 6.1967 6.2044 6.5091 6.5233 6.9901 7.0092 7.4089 7.4274 7.4646 7.5061 7.5453 7.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2396 ( 10521 PWs) bands (ev): -50.0264 -50.0264 -50.0161 -50.0161 -27.5165 -27.5165 -27.4835 -27.4835 -25.4394 -25.4394 -25.3751 -25.3751 -25.3543 -25.3543 -25.3414 -25.3414 -7.8716 -7.8701 -7.3867 -7.3841 -7.1324 -7.1322 -6.8961 -6.8961 -6.5727 -6.5706 -6.3419 -6.3384 -6.1070 -6.1070 -6.0177 -6.0176 0.9763 0.9775 1.1552 1.1565 1.2764 1.2778 1.5276 1.5289 1.9510 1.9565 2.1446 2.1585 2.2948 2.3024 2.6593 2.6621 2.8705 2.8878 3.1934 3.1959 3.2101 3.2347 3.4716 3.4983 3.5774 3.5824 3.7767 3.8273 3.8896 3.9059 4.0460 4.0688 4.1956 4.2258 4.4263 4.4408 4.6379 4.6397 4.7397 4.7596 5.4613 5.5268 5.9035 5.9274 6.0960 6.1014 6.6436 6.6579 6.8878 6.8980 7.3607 7.3738 7.4320 7.4430 7.5005 7.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.4791 ( 10546 PWs) bands (ev): -50.0213 -50.0213 -50.0213 -50.0213 -27.4995 -27.4995 -27.4995 -27.4995 -25.3915 -25.3915 -25.3915 -25.3915 -25.3647 -25.3647 -25.3647 -25.3647 -7.6379 -7.6379 -7.6355 -7.6355 -7.0161 -7.0161 -7.0160 -7.0160 -6.4623 -6.4623 -6.4592 -6.4592 -6.0640 -6.0640 -6.0635 -6.0635 1.0515 1.0515 1.0544 1.0544 1.5024 1.5024 1.5083 1.5083 2.2659 2.2659 2.2765 2.2765 2.5750 2.5750 2.5797 2.5797 2.7803 2.7803 2.8138 2.8138 3.3106 3.3106 3.3785 3.3785 3.5722 3.5722 3.5975 3.5975 3.7892 3.7892 3.8927 3.8927 4.3791 4.3791 4.4111 4.4111 4.6872 4.6872 4.7838 4.7838 5.8282 5.8282 5.8687 5.8687 6.4336 6.4336 6.4684 6.4684 6.8389 6.8389 6.8769 6.8769 7.2386 7.2386 7.2698 7.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0171 0.0171 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 10478 PWs) bands (ev): -50.0284 -50.0284 -50.0138 -50.0138 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3794 -25.3794 -25.3500 -25.3500 -25.3200 -25.3200 -7.7029 -7.7014 -7.4542 -7.4542 -7.0808 -7.0777 -7.0628 -7.0628 -6.6937 -6.6918 -6.3074 -6.3033 -6.1426 -6.1422 -5.9290 -5.9289 0.9962 0.9984 1.3199 1.3267 1.4312 1.4368 1.7248 1.7269 1.9266 1.9307 2.0382 2.0422 2.1729 2.1758 2.8464 2.8503 2.9077 2.9381 3.0145 3.0379 3.0521 3.1174 3.4358 3.4604 3.5142 3.5335 3.6832 3.6895 3.9913 4.0654 4.1030 4.1582 4.2270 4.2274 4.3580 4.3608 4.4388 4.5356 4.7554 4.8178 4.9606 4.9641 5.6864 5.6925 6.2878 6.2965 6.5490 6.5517 6.9364 6.9426 7.4118 7.4176 7.4765 7.5133 7.5931 7.6072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2396 ( 10502 PWs) bands (ev): -50.0263 -50.0263 -50.0160 -50.0160 -27.5165 -27.5165 -27.4835 -27.4835 -25.4394 -25.4394 -25.3751 -25.3751 -25.3543 -25.3543 -25.3414 -25.3414 -7.6165 -7.6148 -7.4000 -7.3999 -7.1757 -7.1729 -7.1223 -7.1223 -6.6468 -6.6446 -6.3753 -6.3716 -6.1119 -6.1115 -5.9604 -5.9603 1.0481 1.0496 1.3428 1.3434 1.5533 1.5546 1.7953 1.7987 1.8095 1.8134 2.0464 2.0481 2.4982 2.5075 2.7610 2.7657 2.8449 2.8497 3.1087 3.1152 3.2227 3.2268 3.4461 3.4659 3.4825 3.5185 3.7300 3.7318 3.8139 3.8161 3.9998 4.0429 4.1418 4.1589 4.2899 4.3098 4.4433 4.4580 4.6795 4.6816 5.1899 5.2060 5.9600 5.9697 6.1199 6.1214 6.6235 6.6312 6.8726 6.8785 7.3549 7.3716 7.4050 7.4183 7.5538 7.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.4791 ( 10524 PWs) bands (ev): -50.0212 -50.0212 -50.0212 -50.0212 -27.4995 -27.4995 -27.4995 -27.4995 -25.3915 -25.3915 -25.3915 -25.3915 -25.3647 -25.3647 -25.3647 -25.3647 -7.4011 -7.4011 -7.3985 -7.3985 -7.2639 -7.2639 -7.2637 -7.2637 -6.5210 -6.5210 -6.5176 -6.5176 -6.0364 -6.0364 -6.0361 -6.0361 1.1775 1.1775 1.1830 1.1830 1.6381 1.6381 1.6478 1.6478 2.2495 2.2495 2.2696 2.2696 2.7414 2.7414 2.7612 2.7612 2.9273 2.9273 2.9441 2.9441 3.1108 3.1108 3.1905 3.1905 3.4929 3.4929 3.5135 3.5135 3.8338 3.8338 3.9082 3.9082 4.2676 4.2676 4.3127 4.3127 4.4758 4.4758 4.5368 4.5368 5.7452 5.7452 5.7741 5.7741 6.5389 6.5389 6.5467 6.5467 6.7700 6.7700 6.8001 6.8001 7.1819 7.1819 7.1942 7.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8861 0.8861 0.4814 0.4814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10508 PWs) bands (ev): -50.0284 -50.0284 -50.0139 -50.0139 -27.5239 -27.5239 -27.4772 -27.4772 -25.4587 -25.4587 -25.3794 -25.3794 -25.3500 -25.3500 -25.3201 -25.3201 -7.4304 -7.4304 -7.4180 -7.4180 -7.1109 -7.1109 -7.0370 -7.0370 -7.0364 -7.0364 -6.3903 -6.3903 -6.1769 -6.1769 -5.8780 -5.8780 1.6791 1.6791 1.7099 1.7099 1.8111 1.8111 1.8714 1.8714 2.1493 2.1493 2.1865 2.1865 2.3079 2.3079 2.3452 2.3452 2.3774 2.3774 2.7087 2.7087 2.8249 2.8249 2.9451 2.9451 3.8264 3.8264 3.8430 3.8430 3.9378 3.9378 3.9966 3.9966 4.0967 4.0967 4.3082 4.3082 4.3260 4.3260 4.4094 4.4094 4.7179 4.7179 5.7506 5.7506 6.1656 6.1656 6.8991 6.8991 7.2437 7.2437 7.3759 7.3759 7.5969 7.5969 7.6176 7.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8394 0.8394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2396 ( 10488 PWs) bands (ev): -50.0263 -50.0263 -50.0159 -50.0159 -27.5165 -27.5165 -27.4835 -27.4835 -25.4394 -25.4394 -25.3752 -25.3752 -25.3543 -25.3543 -25.3414 -25.3414 -7.3768 -7.3768 -7.3658 -7.3658 -7.0990 -7.0990 -7.0963 -7.0963 -7.0148 -7.0148 -6.5072 -6.5072 -6.1343 -6.1343 -5.9228 -5.9228 1.7873 1.7873 1.8117 1.8117 1.8808 1.8808 2.0158 2.0158 2.0592 2.0592 2.0943 2.0943 2.1044 2.1044 2.4787 2.4787 2.6417 2.6417 2.6667 2.6667 2.8071 2.8071 3.3993 3.3993 3.5247 3.5247 3.6038 3.6038 3.8864 3.8864 3.9209 3.9209 4.0175 4.0175 4.1336 4.1336 4.4741 4.4741 4.5679 4.5679 4.8741 4.8741 5.9332 5.9332 6.0807 6.0807 6.9571 6.9571 7.1794 7.1794 7.2385 7.2385 7.4673 7.4673 7.5757 7.5757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4791 ( 10464 PWs) bands (ev): -50.0210 -50.0210 -50.0210 -50.0210 -27.4995 -27.4995 -27.4995 -27.4995 -25.3914 -25.3914 -25.3914 -25.3914 -25.3647 -25.3647 -25.3647 -25.3647 -7.2421 -7.2421 -7.2421 -7.2421 -7.2349 -7.2349 -7.2349 -7.2349 -6.7713 -6.7713 -6.7713 -6.7713 -6.0296 -6.0296 -6.0296 -6.0296 1.9559 1.9559 1.9559 1.9559 2.0166 2.0166 2.0166 2.0166 2.0498 2.0498 2.0498 2.0498 2.1060 2.1060 2.1060 2.1060 3.0559 3.0559 3.0559 3.0559 3.0662 3.0662 3.0662 3.0662 3.3334 3.3334 3.3334 3.3334 3.8988 3.8988 3.8988 3.8988 4.1523 4.1523 4.1523 4.1523 4.3066 4.3066 4.3066 4.3066 5.5934 5.5934 5.5934 5.5934 6.6739 6.6739 6.6739 6.6739 6.9619 6.9619 6.9619 6.9619 7.0803 7.0803 7.0803 7.0803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7731 ev ! total energy = -402.93341143 Ry Harris-Foulkes estimate = -402.93341144 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.63285271 Ry hartree contribution = 108.76339542 Ry xc contribution = -87.44046093 Ry ewald contribution = -252.62329465 Ry smearing contrib. (-TS) = -0.00019856 Ry convergence has been achieved in 11 iterations Writing output data file NbSe4.save init_run : 6.55s CPU 3.48s WALL ( 1 calls) electrons : 155.46s CPU 88.64s WALL ( 1 calls) Called by init_run: wfcinit : 5.64s CPU 2.93s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 130.91s CPU 75.31s WALL ( 12 calls) sum_band : 22.34s CPU 12.07s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.06s WALL ( 12 calls) newd : 1.97s CPU 1.12s WALL ( 12 calls) mix_rho : 0.11s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.16s WALL ( 450 calls) cegterg : 128.44s CPU 74.05s WALL ( 216 calls) Called by sum_band: sum_band:bec : 2.34s CPU 1.15s WALL ( 216 calls) addusdens : 0.80s CPU 0.53s WALL ( 12 calls) Called by *egterg: h_psi : 89.29s CPU 50.06s WALL ( 862 calls) s_psi : 4.02s CPU 2.14s WALL ( 862 calls) g_psi : 0.08s CPU 0.05s WALL ( 628 calls) cdiaghg : 27.71s CPU 17.27s WALL ( 826 calls) cegterg:over : 4.54s CPU 2.67s WALL ( 628 calls) cegterg:upda : 3.24s CPU 1.82s WALL ( 628 calls) cegterg:last : 0.88s CPU 0.69s WALL ( 216 calls) cdiaghg:chol : 1.23s CPU 0.75s WALL ( 826 calls) cdiaghg:inve : 0.71s CPU 0.46s WALL ( 826 calls) cdiaghg:para : 1.42s CPU 0.94s WALL ( 1652 calls) Called by h_psi: h_psi:vloc : 79.36s CPU 44.77s WALL ( 862 calls) h_psi:vnl : 9.73s CPU 5.19s WALL ( 862 calls) add_vuspsi : 5.18s CPU 2.75s WALL ( 862 calls) General routines calbec : 6.37s CPU 3.36s WALL ( 1078 calls) fft : 0.45s CPU 0.26s WALL ( 366 calls) ffts : 0.08s CPU 0.05s WALL ( 96 calls) fftw : 92.82s CPU 52.13s WALL ( 234496 calls) interpolate : 0.16s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 62.38s CPU 34.69s WALL ( 234958 calls) PWSCF : 2m47.04s CPU 1m53.10s WALL This run was terminated on: 17:15: 3 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=