Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:50 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 62 16 7184 4362 614 Max 87 63 17 7195 4401 627 Sum 3115 2245 595 258791 157761 22285 bravais-lattice index = 14 lattice parameter (alat) = 13.0363 a.u. unit-cell volume = 3514.1084 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 188.00 number of Kohn-Sham states= 226 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)= 13.036275 celldm(2)= 1.000000 celldm(3)= 1.831572 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.831572 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.545979 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1819930), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1819930), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1819930), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1819930), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.1819930), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 258791 G-vectors FFT dimensions: ( 72, 72, 125) Smooth grid: 157761 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.90 Mb ( 1132, 226) NL pseudopotentials 6.46 Mb ( 566, 748) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7186) G-vector shells 0.03 Mb ( 3497) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.61 Mb ( 1132, 904) Each subspace H/S matrix 0.78 Mb ( 226, 226) Each matrix 5.16 Mb ( 748, 2, 226) Arrays for rho mixing 2.53 Mb ( 20736, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 187.99151, renormalised to 188.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 2.2 total cpu time spent up to now is 53.6 secs total energy = -1251.52754597 Ry Harris-Foulkes estimate = -1252.11661378 Ry estimated scf accuracy < 0.91931847 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.5 secs total energy = -1251.54984419 Ry Harris-Foulkes estimate = -1252.11962546 Ry estimated scf accuracy < 1.12147027 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.8 secs total energy = -1251.78590629 Ry Harris-Foulkes estimate = -1251.91860264 Ry estimated scf accuracy < 0.35478353 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.9 total cpu time spent up to now is 126.6 secs total energy = -1251.84141767 Ry Harris-Foulkes estimate = -1251.87367008 Ry estimated scf accuracy < 0.09571958 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 3.4 total cpu time spent up to now is 148.8 secs total energy = -1251.85719851 Ry Harris-Foulkes estimate = -1251.86488893 Ry estimated scf accuracy < 0.02508652 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.8 total cpu time spent up to now is 169.0 secs total energy = -1251.86089026 Ry Harris-Foulkes estimate = -1251.86127984 Ry estimated scf accuracy < 0.00088693 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 7.1 total cpu time spent up to now is 199.8 secs total energy = -1251.86118423 Ry Harris-Foulkes estimate = -1251.86120312 Ry estimated scf accuracy < 0.00004079 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 223.5 secs total energy = -1251.86119661 Ry Harris-Foulkes estimate = -1251.86120101 Ry estimated scf accuracy < 0.00000948 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-09, avg # of iterations = 2.3 total cpu time spent up to now is 244.9 secs total energy = -1251.86119872 Ry Harris-Foulkes estimate = -1251.86119883 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 3.1 total cpu time spent up to now is 268.0 secs total energy = -1251.86119883 Ry Harris-Foulkes estimate = -1251.86119884 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 2.7 total cpu time spent up to now is 290.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19667 PWs) bands (ev): -48.2967 -48.2967 -48.2965 -48.2965 -48.2288 -48.2288 -48.2288 -48.2288 -48.2287 -48.2287 -48.2287 -48.2287 -25.9069 -25.9069 -25.9068 -25.9068 -25.8949 -25.8949 -25.8949 -25.8949 -25.7664 -25.7664 -25.7664 -25.7664 -24.0229 -24.0229 -24.0229 -24.0229 -23.8450 -23.8450 -23.8450 -23.8450 -23.8050 -23.8050 -23.8049 -23.8049 -23.7335 -23.7335 -23.7334 -23.7334 -23.5229 -23.5229 -23.5228 -23.5228 -23.4084 -23.4084 -23.4084 -23.4084 -9.6866 -9.6866 -9.5160 -9.5160 -9.1005 -9.1005 -9.0959 -9.0959 -9.0292 -9.0292 -9.0249 -9.0249 -8.8475 -8.8475 -8.8236 -8.8236 -8.6844 -8.6844 -8.6330 -8.6330 -8.4389 -8.4389 -8.4278 -8.4278 -8.4267 -8.4267 -8.4153 -8.4153 -3.4072 -3.4072 -3.3060 -3.3060 0.7528 0.7528 0.7986 0.7986 0.8065 0.8065 0.8067 0.8067 0.8125 0.8125 0.9131 0.9131 1.0620 1.0620 1.5802 1.5802 1.6448 1.6448 1.6474 1.6474 1.6600 1.6600 1.7967 1.7967 1.8098 1.8098 1.8494 1.8494 1.9143 1.9143 1.9151 1.9151 1.9790 1.9790 1.9877 1.9877 2.1435 2.1435 2.2308 2.2308 2.8452 2.8452 2.8562 2.8562 2.8970 2.8970 2.9429 2.9429 3.0365 3.0365 3.0623 3.0623 3.1706 3.1706 3.2297 3.2297 3.2305 3.2305 3.2809 3.2809 3.4495 3.4495 3.4569 3.4569 3.5165 3.5165 3.7473 3.7473 3.7597 3.7597 3.7987 3.7987 3.8447 3.8447 3.8733 3.8733 4.4144 4.4144 4.4359 4.4359 4.4620 4.4620 4.4867 4.4867 4.6694 4.6694 4.6938 4.6938 5.3510 5.3510 5.4817 5.4817 5.5842 5.5842 5.7313 5.7313 6.1411 6.1411 6.1413 6.1413 6.5991 6.5991 6.6284 6.6284 6.6748 6.6748 6.6982 6.6982 7.7535 7.7535 7.9800 7.9800 8.3104 8.3104 8.3260 8.3260 8.3494 8.3494 8.3621 8.3621 9.6269 9.6269 9.6738 9.6738 9.6917 9.6917 9.7196 9.7196 9.7281 9.7281 9.7590 9.7590 9.8404 9.8404 9.9055 9.9055 9.9409 9.9409 9.9878 9.9878 10.0605 10.0605 10.1267 10.1267 10.1855 10.1855 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1820 ( 19756 PWs) bands (ev): -48.2969 -48.2969 -48.2967 -48.2967 -48.2289 -48.2289 -48.2289 -48.2289 -48.2288 -48.2288 -48.2288 -48.2288 -25.9069 -25.9069 -25.9069 -25.9069 -25.8950 -25.8950 -25.8949 -25.8949 -25.7664 -25.7664 -25.7664 -25.7664 -24.0229 -24.0229 -24.0229 -24.0229 -23.8450 -23.8450 -23.8450 -23.8450 -23.8050 -23.8050 -23.8050 -23.8050 -23.7335 -23.7335 -23.7335 -23.7335 -23.5229 -23.5229 -23.5229 -23.5229 -23.4085 -23.4085 -23.4084 -23.4084 -9.6836 -9.6836 -9.5206 -9.5206 -9.1004 -9.1004 -9.0958 -9.0958 -9.0294 -9.0294 -9.0251 -9.0251 -8.8513 -8.8513 -8.8159 -8.8159 -8.6734 -8.6734 -8.6463 -8.6463 -8.4365 -8.4365 -8.4290 -8.4290 -8.4253 -8.4253 -8.4178 -8.4178 -3.4073 -3.4073 -3.3062 -3.3062 0.7639 0.7639 0.7933 0.7933 0.8002 0.8002 0.8148 0.8148 0.8218 0.8218 0.9121 0.9121 1.1076 1.1076 1.5341 1.5341 1.5947 1.5947 1.6699 1.6699 1.6854 1.6854 1.7518 1.7518 1.7619 1.7619 1.8505 1.8505 1.8996 1.8996 1.9019 1.9019 1.9994 1.9994 2.0109 2.0109 2.1483 2.1483 2.2249 2.2249 2.7351 2.7351 2.8980 2.8980 2.9215 2.9215 3.0064 3.0064 3.0313 3.0313 3.1783 3.1783 3.2027 3.2027 3.2561 3.2561 3.2562 3.2562 3.2767 3.2767 3.4062 3.4062 3.4185 3.4185 3.4782 3.4782 3.7589 3.7589 3.8094 3.8094 3.8121 3.8121 3.8568 3.8568 3.8689 3.8689 4.3984 4.3984 4.4477 4.4477 4.4485 4.4485 4.5010 4.5010 4.5695 4.5695 4.6379 4.6379 5.3510 5.3510 5.4759 5.4759 5.5865 5.5865 5.7314 5.7314 6.1543 6.1543 6.1600 6.1600 6.6138 6.6138 6.6395 6.6395 6.6639 6.6639 6.6903 6.6903 7.8136 7.8136 7.9475 7.9475 8.3093 8.3093 8.3275 8.3275 8.3473 8.3473 8.3645 8.3645 9.6403 9.6403 9.6768 9.6768 9.6898 9.6898 9.7515 9.7515 9.7532 9.7532 9.7574 9.7574 9.8416 9.8416 9.8688 9.8688 9.9711 9.9711 9.9855 9.9855 10.0330 10.0330 10.1305 10.1305 10.1919 10.1919 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 19749 PWs) bands (ev): -48.2961 -48.2961 -48.2961 -48.2961 -48.2295 -48.2295 -48.2294 -48.2294 -48.2290 -48.2290 -48.2288 -48.2288 -25.9048 -25.9048 -25.9047 -25.9047 -25.8928 -25.8928 -25.8919 -25.8919 -25.7695 -25.7695 -25.7687 -25.7687 -24.0165 -24.0165 -24.0160 -24.0160 -23.8458 -23.8458 -23.8458 -23.8458 -23.8039 -23.8039 -23.8033 -23.8033 -23.7335 -23.7335 -23.7332 -23.7332 -23.5266 -23.5266 -23.5262 -23.5262 -23.4168 -23.4168 -23.4168 -23.4168 -9.5926 -9.5926 -9.4283 -9.4283 -9.1654 -9.1654 -9.0951 -9.0951 -9.0729 -9.0729 -9.0186 -9.0186 -8.8689 -8.8689 -8.8378 -8.8378 -8.6695 -8.6695 -8.6211 -8.6211 -8.4725 -8.4725 -8.4613 -8.4613 -8.4367 -8.4367 -8.4288 -8.4288 -3.4292 -3.4292 -3.3568 -3.3568 0.8130 0.8130 0.9715 0.9715 0.9852 0.9852 1.0100 1.0100 1.0923 1.0923 1.1827 1.1827 1.2957 1.2957 1.4232 1.4232 1.4654 1.4654 1.5586 1.5586 1.6557 1.6557 1.7791 1.7791 1.8339 1.8339 1.8877 1.8877 1.9707 1.9707 2.0176 2.0176 2.1951 2.1951 2.2830 2.2830 2.3114 2.3114 2.4430 2.4430 2.5073 2.5073 2.6847 2.6847 2.7299 2.7299 2.8024 2.8024 2.8302 2.8302 2.9226 2.9226 3.0528 3.0528 3.1483 3.1483 3.2521 3.2521 3.2747 3.2747 3.2932 3.2932 3.3711 3.3711 3.5498 3.5498 3.6162 3.6162 3.6610 3.6610 3.7503 3.7503 3.7761 3.7761 3.8371 3.8371 4.1101 4.1101 4.2237 4.2237 4.3879 4.3879 4.4221 4.4221 4.6084 4.6084 4.6898 4.6898 5.2428 5.2428 5.3163 5.3163 5.4904 5.4904 5.5812 5.5812 6.0860 6.0860 6.0993 6.0993 6.6318 6.6318 6.6890 6.6890 6.7150 6.7150 6.7828 6.7828 7.6821 7.6821 7.8430 7.8430 8.3481 8.3481 8.3642 8.3642 8.4420 8.4420 8.4868 8.4868 9.2771 9.2771 9.3738 9.3738 9.4014 9.4014 9.4793 9.4793 9.6047 9.6047 9.6693 9.6693 9.7371 9.7371 9.7727 9.7727 9.8175 9.8175 10.0843 10.0843 10.1157 10.1157 10.2199 10.2199 10.3348 10.3349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1820 ( 19763 PWs) bands (ev): -48.2963 -48.2963 -48.2962 -48.2962 -48.2295 -48.2295 -48.2294 -48.2294 -48.2289 -48.2289 -48.2289 -48.2289 -25.9048 -25.9048 -25.9047 -25.9047 -25.8928 -25.8928 -25.8919 -25.8919 -25.7695 -25.7695 -25.7687 -25.7687 -24.0165 -24.0165 -24.0160 -24.0160 -23.8458 -23.8458 -23.8458 -23.8458 -23.8039 -23.8039 -23.8033 -23.8033 -23.7335 -23.7335 -23.7332 -23.7332 -23.5266 -23.5266 -23.5262 -23.5262 -23.4169 -23.4169 -23.4168 -23.4168 -9.5904 -9.5904 -9.4318 -9.4318 -9.1653 -9.1653 -9.0952 -9.0952 -9.0727 -9.0727 -9.0185 -9.0185 -8.8722 -8.8722 -8.8332 -8.8332 -8.6589 -8.6589 -8.6322 -8.6322 -8.4714 -8.4714 -8.4623 -8.4623 -8.4377 -8.4377 -8.4278 -8.4278 -3.4291 -3.4291 -3.3572 -3.3572 0.8217 0.8217 0.9800 0.9800 0.9845 0.9845 1.0133 1.0133 1.0939 1.0939 1.1784 1.1784 1.3139 1.3139 1.4181 1.4181 1.4686 1.4686 1.5754 1.5754 1.6438 1.6438 1.7117 1.7117 1.8189 1.8189 1.8777 1.8777 1.9639 1.9639 2.0211 2.0211 2.1799 2.1799 2.2960 2.2960 2.3452 2.3452 2.4200 2.4200 2.5415 2.5415 2.6937 2.6937 2.7327 2.7327 2.7963 2.7963 2.8240 2.8240 2.9375 2.9375 3.0859 3.0859 3.1079 3.1079 3.2499 3.2499 3.2981 3.2981 3.3078 3.3078 3.3411 3.3411 3.5420 3.5420 3.6074 3.6074 3.6714 3.6714 3.7704 3.7704 3.8362 3.8362 3.8580 3.8580 4.1007 4.1007 4.1874 4.1874 4.3892 4.3892 4.4229 4.4229 4.5781 4.5781 4.6465 4.6465 5.2289 5.2289 5.3273 5.3273 5.4780 5.4780 5.5910 5.5910 6.0933 6.0933 6.1139 6.1139 6.6492 6.6492 6.6810 6.6810 6.7106 6.7106 6.7799 6.7799 7.7233 7.7233 7.8144 7.8144 8.3437 8.3437 8.3696 8.3696 8.4376 8.4376 8.4947 8.4947 9.2806 9.2806 9.3663 9.3663 9.3871 9.3871 9.5124 9.5124 9.5979 9.5979 9.6722 9.6722 9.7424 9.7424 9.7846 9.7846 9.8135 9.8135 10.0770 10.0770 10.1068 10.1068 10.2119 10.2119 10.3356 10.3356 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 19722 PWs) bands (ev): -48.2956 -48.2956 -48.2955 -48.2955 -48.2300 -48.2300 -48.2300 -48.2300 -48.2289 -48.2289 -48.2288 -48.2288 -25.9030 -25.9030 -25.9030 -25.9030 -25.8892 -25.8892 -25.8892 -25.8892 -25.7721 -25.7721 -25.7721 -25.7721 -24.0092 -24.0092 -24.0092 -24.0092 -23.8470 -23.8470 -23.8470 -23.8470 -23.8025 -23.8025 -23.8025 -23.8025 -23.7323 -23.7323 -23.7323 -23.7323 -23.5303 -23.5303 -23.5303 -23.5303 -23.4252 -23.4252 -23.4252 -23.4252 -9.3796 -9.3796 -9.3626 -9.3626 -9.2537 -9.2537 -9.1939 -9.1939 -9.0919 -9.0919 -9.0100 -9.0100 -8.8960 -8.8960 -8.8511 -8.8511 -8.6468 -8.6468 -8.6149 -8.6149 -8.5199 -8.5199 -8.4884 -8.4884 -8.4460 -8.4460 -8.4336 -8.4336 -3.4424 -3.4424 -3.4131 -3.4131 0.8987 0.8987 1.0806 1.0806 1.1267 1.1267 1.2526 1.2526 1.3854 1.3854 1.4277 1.4277 1.5287 1.5287 1.5937 1.5937 1.6533 1.6533 1.7264 1.7264 1.8272 1.8272 1.8704 1.8704 1.9108 1.9108 1.9356 1.9356 1.9788 1.9788 2.0434 2.0434 2.1209 2.1209 2.1503 2.1503 2.2135 2.2135 2.2961 2.2961 2.3052 2.3052 2.3238 2.3238 2.5974 2.5974 2.7972 2.7972 2.8227 2.8227 2.8517 2.8517 2.9237 2.9237 3.0839 3.0839 3.1207 3.1207 3.1268 3.1268 3.2545 3.2545 3.3553 3.3553 3.3948 3.3948 3.4512 3.4512 3.6622 3.6622 3.6984 3.6984 3.7548 3.7548 3.7573 3.7573 3.8936 3.8936 4.0199 4.0199 4.3737 4.3737 4.3844 4.3844 4.5279 4.5279 4.5687 4.5687 5.1405 5.1405 5.1571 5.1571 5.4195 5.4195 5.4776 5.4776 6.0617 6.0617 6.0801 6.0801 6.6323 6.6323 6.7091 6.7091 6.7690 6.7690 6.9041 6.9041 7.6117 7.6117 7.6584 7.6584 8.3608 8.3608 8.3955 8.3955 8.5665 8.5665 8.5680 8.5680 9.1327 9.1327 9.1458 9.1458 9.2724 9.2724 9.3116 9.3116 9.5229 9.5229 9.5245 9.5245 9.6960 9.6960 9.7633 9.7633 9.8030 9.8030 10.0178 10.0178 10.0629 10.0629 10.2205 10.2205 10.3235 10.3235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1820 ( 19736 PWs) bands (ev): -48.2956 -48.2956 -48.2955 -48.2955 -48.2300 -48.2300 -48.2299 -48.2299 -48.2290 -48.2290 -48.2288 -48.2288 -25.9030 -25.9030 -25.9030 -25.9030 -25.8892 -25.8892 -25.8892 -25.8892 -25.7721 -25.7721 -25.7721 -25.7721 -24.0092 -24.0092 -24.0092 -24.0092 -23.8470 -23.8470 -23.8470 -23.8470 -23.8025 -23.8025 -23.8025 -23.8025 -23.7323 -23.7323 -23.7323 -23.7323 -23.5303 -23.5303 -23.5303 -23.5303 -23.4252 -23.4252 -23.4252 -23.4252 -9.3784 -9.3784 -9.3623 -9.3623 -9.2555 -9.2555 -9.1941 -9.1941 -9.0919 -9.0919 -9.0101 -9.0101 -8.8954 -8.8954 -8.8526 -8.8526 -8.6387 -8.6387 -8.6220 -8.6220 -8.5123 -8.5123 -8.4955 -8.4955 -8.4454 -8.4454 -8.4342 -8.4342 -3.4423 -3.4423 -3.4133 -3.4133 0.8979 0.8979 1.0811 1.0811 1.1210 1.1210 1.2580 1.2580 1.3877 1.3877 1.4460 1.4460 1.5438 1.5438 1.5744 1.5744 1.6671 1.6671 1.7230 1.7230 1.7725 1.7725 1.8810 1.8810 1.8957 1.8957 1.9834 1.9834 1.9913 1.9913 2.0510 2.0510 2.0861 2.0861 2.1334 2.1334 2.2106 2.2106 2.2153 2.2153 2.3107 2.3107 2.3960 2.3960 2.6244 2.6244 2.8050 2.8050 2.8157 2.8157 2.8650 2.8650 2.9766 2.9766 3.0716 3.0716 3.1117 3.1117 3.1482 3.1482 3.2505 3.2505 3.2926 3.2926 3.3499 3.3499 3.4109 3.4109 3.7157 3.7157 3.7450 3.7450 3.7585 3.7585 3.7716 3.7716 3.9116 3.9116 3.9556 3.9556 4.3773 4.3773 4.3832 4.3832 4.5369 4.5369 4.5624 4.5624 5.1313 5.1313 5.1706 5.1706 5.4212 5.4212 5.4721 5.4721 6.0691 6.0691 6.0781 6.0781 6.6528 6.6528 6.6929 6.6929 6.7945 6.7945 6.8708 6.8708 7.6200 7.6200 7.6549 7.6549 8.3634 8.3634 8.3914 8.3914 8.5382 8.5382 8.6022 8.6022 9.1073 9.1073 9.1785 9.1785 9.2750 9.2750 9.3035 9.3035 9.5077 9.5077 9.5474 9.5474 9.6832 9.6832 9.7582 9.7582 9.8040 9.8040 10.0008 10.0008 10.0529 10.0529 10.1648 10.1648 10.3186 10.3187 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 19704 PWs) bands (ev): -48.2955 -48.2955 -48.2955 -48.2955 -48.2299 -48.2299 -48.2299 -48.2299 -48.2289 -48.2289 -48.2289 -48.2289 -25.9045 -25.9045 -25.9001 -25.9001 -25.8930 -25.8930 -25.8867 -25.8867 -25.7731 -25.7731 -25.7711 -25.7711 -24.0106 -24.0106 -24.0077 -24.0077 -23.8512 -23.8512 -23.8418 -23.8418 -23.8111 -23.8111 -23.7949 -23.7949 -23.7335 -23.7335 -23.7313 -23.7313 -23.5359 -23.5359 -23.5237 -23.5237 -23.4307 -23.4307 -23.4207 -23.4207 -9.4343 -9.4343 -9.2949 -9.2949 -9.2317 -9.2317 -9.1899 -9.1899 -9.0897 -9.0897 -9.0825 -9.0825 -8.8637 -8.8637 -8.8392 -8.8392 -8.6532 -8.6532 -8.6216 -8.6216 -8.5226 -8.5226 -8.5142 -8.5142 -8.4299 -8.4299 -8.4211 -8.4211 -3.4430 -3.4430 -3.4122 -3.4122 0.9243 0.9243 1.1228 1.1228 1.1452 1.1452 1.2678 1.2678 1.2923 1.2923 1.4139 1.4139 1.4732 1.4732 1.5186 1.5186 1.6736 1.6736 1.7047 1.7047 1.7447 1.7447 1.8102 1.8102 1.9221 1.9221 1.9906 1.9906 2.0033 2.0033 2.0635 2.0635 2.0869 2.0869 2.1902 2.1902 2.3132 2.3132 2.3998 2.3998 2.4678 2.4678 2.5351 2.5351 2.6244 2.6244 2.6632 2.6632 2.7011 2.7011 2.7942 2.7942 2.8919 2.8919 3.0206 3.0206 3.0745 3.0745 3.1701 3.1701 3.2014 3.2014 3.2400 3.2400 3.3904 3.3904 3.4918 3.4918 3.6594 3.6594 3.6897 3.6897 3.7645 3.7645 3.8071 3.8071 3.9584 3.9584 4.0926 4.0926 4.2757 4.2757 4.2909 4.2909 4.5572 4.5572 4.6106 4.6106 5.1309 5.1309 5.2218 5.2218 5.3656 5.3656 5.4838 5.4838 6.0919 6.0919 6.1028 6.1028 6.6126 6.6126 6.7166 6.7166 6.8150 6.8150 6.8383 6.8383 7.6475 7.6475 7.7271 7.7271 8.2370 8.2370 8.3100 8.3100 8.6108 8.6108 8.6478 8.6478 9.2015 9.2015 9.2373 9.2373 9.3042 9.3042 9.3460 9.3460 9.4538 9.4538 9.5365 9.5365 9.5719 9.5719 9.6468 9.6468 9.7754 9.7754 9.9077 9.9077 10.0815 10.0815 10.1339 10.1339 10.3525 10.3525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1820 ( 19723 PWs) bands (ev): -48.2956 -48.2956 -48.2955 -48.2955 -48.2300 -48.2300 -48.2299 -48.2299 -48.2289 -48.2289 -48.2289 -48.2289 -25.9045 -25.9045 -25.9001 -25.9001 -25.8930 -25.8930 -25.8867 -25.8867 -25.7731 -25.7731 -25.7711 -25.7711 -24.0106 -24.0106 -24.0077 -24.0077 -23.8512 -23.8512 -23.8418 -23.8418 -23.8111 -23.8111 -23.7949 -23.7949 -23.7335 -23.7335 -23.7313 -23.7313 -23.5359 -23.5359 -23.5237 -23.5237 -23.4307 -23.4307 -23.4207 -23.4207 -9.4331 -9.4331 -9.2965 -9.2965 -9.2316 -9.2316 -9.1899 -9.1899 -9.0899 -9.0899 -9.0826 -9.0826 -8.8647 -8.8647 -8.8382 -8.8382 -8.6472 -8.6472 -8.6274 -8.6274 -8.5208 -8.5208 -8.5136 -8.5136 -8.4315 -8.4315 -8.4212 -8.4212 -3.4429 -3.4429 -3.4124 -3.4124 0.9275 0.9275 1.1348 1.1348 1.1460 1.1460 1.2714 1.2714 1.2903 1.2903 1.3998 1.3998 1.4785 1.4785 1.4970 1.4970 1.6669 1.6669 1.6923 1.6923 1.7511 1.7511 1.8206 1.8206 1.9176 1.9176 1.9672 1.9672 2.0093 2.0093 2.0698 2.0698 2.1214 2.1214 2.1722 2.1722 2.3495 2.3495 2.4009 2.4009 2.4949 2.4949 2.5036 2.5036 2.6122 2.6122 2.6478 2.6478 2.7353 2.7353 2.7972 2.7972 2.9144 2.9144 3.0010 3.0010 3.0543 3.0543 3.1096 3.1096 3.2193 3.2193 3.2554 3.2554 3.4078 3.4078 3.4924 3.4924 3.6235 3.6235 3.7337 3.7337 3.7486 3.7486 3.8224 3.8224 3.9778 3.9778 4.0559 4.0559 4.2559 4.2559 4.2977 4.2977 4.5735 4.5735 4.6145 4.6145 5.1290 5.1290 5.2240 5.2240 5.3617 5.3617 5.4866 5.4866 6.0915 6.0915 6.1064 6.1064 6.6422 6.6422 6.7047 6.7047 6.7965 6.7965 6.8359 6.8359 7.6662 7.6662 7.7097 7.7097 8.2455 8.2455 8.2997 8.2997 8.6085 8.6085 8.6535 8.6535 9.2014 9.2014 9.2373 9.2373 9.3051 9.3051 9.3388 9.3388 9.4589 9.4589 9.5297 9.5297 9.5881 9.5881 9.6474 9.6474 9.7762 9.7762 9.9014 9.9014 10.0724 10.0724 10.1111 10.1111 10.3410 10.3410 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1820 ( 19763 PWs) bands (ev): -48.2963 -48.2963 -48.2961 -48.2961 -48.2295 -48.2295 -48.2294 -48.2294 -48.2290 -48.2290 -48.2288 -48.2288 -25.9048 -25.9048 -25.9047 -25.9047 -25.8928 -25.8928 -25.8919 -25.8919 -25.7695 -25.7695 -25.7687 -25.7687 -24.0165 -24.0165 -24.0160 -24.0160 -23.8458 -23.8458 -23.8458 -23.8458 -23.8039 -23.8039 -23.8033 -23.8033 -23.7335 -23.7335 -23.7332 -23.7332 -23.5266 -23.5266 -23.5262 -23.5262 -23.4169 -23.4169 -23.4168 -23.4168 -9.5903 -9.5903 -9.4320 -9.4320 -9.1655 -9.1655 -9.0952 -9.0952 -9.0727 -9.0727 -9.0185 -9.0185 -8.8701 -8.8701 -8.8356 -8.8356 -8.6570 -8.6570 -8.6332 -8.6332 -8.4735 -8.4735 -8.4607 -8.4607 -8.4386 -8.4386 -8.4268 -8.4268 -3.4290 -3.4290 -3.3572 -3.3572 0.8205 0.8205 0.9796 0.9796 0.9901 0.9901 1.0173 1.0173 1.0919 1.0919 1.1905 1.1905 1.2962 1.2962 1.4179 1.4179 1.4395 1.4395 1.5664 1.5664 1.6966 1.6966 1.7063 1.7063 1.8055 1.8055 1.8953 1.8953 1.9698 1.9698 1.9948 1.9948 2.2138 2.2138 2.2616 2.2616 2.3216 2.3216 2.4380 2.4380 2.5339 2.5339 2.7077 2.7077 2.7256 2.7256 2.8130 2.8130 2.8406 2.8406 2.9859 2.9859 3.0784 3.0784 3.0975 3.0975 3.2099 3.2099 3.2613 3.2613 3.2948 3.2948 3.3731 3.3731 3.5331 3.5331 3.6106 3.6106 3.7064 3.7064 3.7854 3.7854 3.8091 3.8091 3.8189 3.8189 4.1249 4.1249 4.1895 4.1895 4.3744 4.3744 4.4366 4.4366 4.5872 4.5872 4.6446 4.6446 5.2342 5.2342 5.3187 5.3187 5.4831 5.4831 5.5881 5.5881 6.0945 6.0945 6.1098 6.1098 6.6470 6.6470 6.6857 6.6857 6.7200 6.7200 6.7666 6.7666 7.7280 7.7280 7.8109 7.8109 8.3510 8.3510 8.3620 8.3620 8.4520 8.4520 8.4817 8.4817 9.3024 9.3024 9.3409 9.3409 9.3934 9.3934 9.4783 9.4783 9.6089 9.6089 9.6971 9.6971 9.7492 9.7492 9.7739 9.7739 9.8157 9.8157 10.0949 10.0949 10.1341 10.1341 10.1574 10.1574 10.3052 10.3053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2840 ev ! total energy = -1251.86119884 Ry Harris-Foulkes estimate = -1251.86119884 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -575.38071128 Ry hartree contribution = 355.14617613 Ry xc contribution = -296.56829065 Ry ewald contribution = -735.05837303 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Nb3TeCl7.save init_run : 12.57s CPU 9.23s WALL ( 1 calls) electrons : 364.98s CPU 277.38s WALL ( 1 calls) Called by init_run: wfcinit : 9.69s CPU 7.43s WALL ( 1 calls) potinit : 0.28s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 267.32s CPU 224.75s WALL ( 12 calls) sum_band : 83.38s CPU 44.09s WALL ( 12 calls) v_of_rho : 0.53s CPU 0.28s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.51s CPU 0.27s WALL ( 12 calls) newd : 13.92s CPU 8.16s WALL ( 12 calls) mix_rho : 0.52s CPU 0.32s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.80s CPU 0.94s WALL ( 225 calls) cegterg : 241.20s CPU 211.24s WALL ( 108 calls) Called by sum_band: sum_band:bec : 10.26s CPU 5.22s WALL ( 108 calls) addusdens : 7.39s CPU 4.69s WALL ( 12 calls) Called by *egterg: h_psi : 144.79s CPU 114.24s WALL ( 466 calls) s_psi : 25.34s CPU 25.37s WALL ( 466 calls) g_psi : 0.32s CPU 0.34s WALL ( 349 calls) cdiaghg : 40.47s CPU 41.24s WALL ( 448 calls) cegterg:over : 12.68s CPU 12.64s WALL ( 349 calls) cegterg:upda : 10.41s CPU 10.45s WALL ( 349 calls) cegterg:last : 4.56s CPU 4.52s WALL ( 108 calls) cdiaghg:chol : 2.71s CPU 2.79s WALL ( 448 calls) cdiaghg:inve : 2.06s CPU 2.08s WALL ( 448 calls) cdiaghg:para : 3.82s CPU 4.01s WALL ( 896 calls) Called by h_psi: h_psi:vloc : 101.38s CPU 71.03s WALL ( 466 calls) h_psi:vnl : 42.29s CPU 42.35s WALL ( 466 calls) add_vuspsi : 22.28s CPU 22.35s WALL ( 466 calls) General routines calbec : 41.66s CPU 31.02s WALL ( 574 calls) fft : 1.45s CPU 0.74s WALL ( 366 calls) ffts : 0.19s CPU 0.11s WALL ( 96 calls) fftw : 132.46s CPU 85.21s WALL ( 305120 calls) interpolate : 0.46s CPU 0.24s WALL ( 96 calls) Parallel routines fft_scatter : 42.24s CPU 31.17s WALL ( 305582 calls) PWSCF : 6m25.95s CPU 4m58.27s WALL This run was terminated on: 19:27:49 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=