Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 1:36 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 102 43 12 15328 4157 612 Max 103 44 13 15351 4202 623 Sum 3691 1555 433 552121 150367 22181 bravais-lattice index = 14 lattice parameter (alat) = 10.8527 a.u. unit-cell volume = 3348.1476 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 457.0000 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)= 10.852696 celldm(2)= 1.000000 celldm(3)= 3.024552 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 3.024552 ) 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 0.330628 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [0,1,0] 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -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 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1102092), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1102092), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1102092), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.1102092), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 552121 G-vectors FFT dimensions: ( 75, 75, 225) Smooth grid: 150367 G-vectors FFT dimensions: ( 48, 48, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.10 Mb ( 1066, 252) NL pseudopotentials 6.08 Mb ( 533, 748) Each V/rho on FFT grid 0.60 Mb ( 39375) Each G-vector array 0.12 Mb ( 15351) G-vector shells 0.06 Mb ( 7343) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.40 Mb ( 1066, 1008) Each subspace H/S matrix 0.97 Mb ( 252, 252) Each matrix 5.75 Mb ( 748, 2, 252) Arrays for rho mixing 4.81 Mb ( 39375, 8) Initial potential from superposition of free atoms starting charge 209.98823, renormalised to 210.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 13.6 secs per-process dynamical memory: 4.2 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 total cpu time spent up to now is 34.6 secs total energy = -1577.66612650 Ry Harris-Foulkes estimate = -1580.73959002 Ry estimated scf accuracy < 3.67059499 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 5.1 total cpu time spent up to now is 68.2 secs total energy = -1572.86089729 Ry Harris-Foulkes estimate = -1588.93661088 Ry estimated scf accuracy < 72.69004810 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-03, avg # of iterations = 6.6 total cpu time spent up to now is 107.2 secs total energy = -1579.86617924 Ry Harris-Foulkes estimate = -1580.36715056 Ry estimated scf accuracy < 2.11476959 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.7 total cpu time spent up to now is 125.6 secs total energy = -1580.11099434 Ry Harris-Foulkes estimate = -1580.12659656 Ry estimated scf accuracy < 0.04039828 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 6.0 total cpu time spent up to now is 156.8 secs total energy = -1580.09603331 Ry Harris-Foulkes estimate = -1580.13787384 Ry estimated scf accuracy < 0.29025506 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 5.4 total cpu time spent up to now is 182.6 secs total energy = -1580.12085157 Ry Harris-Foulkes estimate = -1580.12436821 Ry estimated scf accuracy < 0.01727731 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 2.3 total cpu time spent up to now is 201.1 secs total energy = -1580.12232364 Ry Harris-Foulkes estimate = -1580.12287554 Ry estimated scf accuracy < 0.00172138 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-07, avg # of iterations = 4.3 total cpu time spent up to now is 223.1 secs total energy = -1580.12256953 Ry Harris-Foulkes estimate = -1580.12261189 Ry estimated scf accuracy < 0.00030990 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.6 total cpu time spent up to now is 243.0 secs total energy = -1580.12258119 Ry Harris-Foulkes estimate = -1580.12259422 Ry estimated scf accuracy < 0.00005534 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.6 total cpu time spent up to now is 261.9 secs total energy = -1580.12258383 Ry Harris-Foulkes estimate = -1580.12258689 Ry estimated scf accuracy < 0.00001115 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 2.3 total cpu time spent up to now is 280.7 secs total energy = -1580.12258483 Ry Harris-Foulkes estimate = -1580.12258507 Ry estimated scf accuracy < 0.00000067 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 4.0 total cpu time spent up to now is 303.5 secs total energy = -1580.12258502 Ry Harris-Foulkes estimate = -1580.12258503 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 3.4 total cpu time spent up to now is 325.7 secs total energy = -1580.12258502 Ry Harris-Foulkes estimate = -1580.12258503 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 2.1 total cpu time spent up to now is 343.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18715 PWs) bands (ev): -45.4739 -45.4739 -45.4735 -45.4735 -45.4328 -45.4328 -45.4328 -45.4328 -45.4328 -45.4328 -45.4328 -45.4328 -23.0588 -23.0588 -23.0588 -23.0588 -23.0355 -23.0355 -23.0355 -23.0355 -22.9237 -22.9237 -22.9236 -22.9236 -21.0329 -21.0329 -21.0329 -21.0329 -20.9860 -20.9860 -20.9860 -20.9860 -20.9055 -20.9055 -20.9055 -20.9055 -20.8912 -20.8912 -20.8912 -20.8912 -20.8689 -20.8689 -20.8688 -20.8688 -20.7286 -20.7286 -20.7286 -20.7286 -14.7455 -14.7455 -14.7455 -14.7455 -14.7378 -14.7378 -14.7378 -14.7378 -14.6947 -14.6947 -14.6946 -14.6946 -14.6484 -14.6484 -14.6484 -14.6484 -11.8074 -11.8074 -11.8072 -11.8072 -11.7692 -11.7692 -11.7691 -11.7691 -11.7394 -11.7394 -11.7393 -11.7393 -11.7228 -11.7228 -11.7227 -11.7227 -11.7099 -11.7099 -11.7099 -11.7099 -11.6307 -11.6307 -11.6307 -11.6307 -4.6188 -4.6188 -4.4223 -4.4223 -4.0238 -4.0238 -3.6124 -3.6124 -3.0393 -3.0393 -3.0209 -3.0209 -2.9108 -2.9108 -2.8953 -2.8953 -2.5570 -2.5570 -2.4078 -2.4078 -2.3974 -2.3974 -2.3651 -2.3651 -1.5761 -1.5761 -1.2962 -1.2962 0.5820 0.5820 0.6462 0.6462 3.1415 3.1415 4.4305 4.4305 4.4964 4.4964 4.5600 4.5600 4.5824 4.5824 4.5845 4.5845 4.6050 4.6050 4.8212 4.8212 4.9042 4.9042 4.9919 4.9919 5.0631 5.0631 5.0980 5.0980 5.2485 5.2485 5.5745 5.5745 5.5838 5.5838 5.5845 5.5845 5.6076 5.6076 5.8029 5.8029 6.0088 6.0088 6.0209 6.0209 6.2520 6.2520 6.2759 6.2759 6.3255 6.3255 6.3878 6.3878 7.0833 7.0833 7.2132 7.2132 7.3291 7.3291 7.3466 7.3466 7.4166 7.4166 7.4227 7.4227 7.4308 7.4308 7.4398 7.4398 7.4467 7.4467 7.7203 7.7203 8.2134 8.2134 8.2541 8.2541 8.3040 8.3040 8.3118 8.3118 8.3532 8.3532 8.3998 8.3998 8.4806 8.4806 9.6176 9.6176 9.8859 9.8859 9.9172 9.9172 9.9182 9.9182 10.0653 10.0653 10.0829 10.0829 10.2049 10.2049 11.0399 11.0399 11.3018 11.3018 11.4626 11.4626 11.8153 11.8153 11.8176 11.8176 11.8210 11.8210 11.8354 11.8354 11.9498 11.9498 11.9825 11.9825 12.0399 12.0399 12.0695 12.0695 12.0830 12.0830 12.1075 12.1075 12.1682 12.1682 12.2088 12.2088 12.2338 12.2338 12.5717 12.5717 12.6178 12.6178 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 1.0000 1.0000 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 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 0.1102 ( 18714 PWs) bands (ev): -45.4739 -45.4739 -45.4738 -45.4738 -45.4327 -45.4327 -45.4327 -45.4327 -45.4327 -45.4327 -45.4327 -45.4327 -23.0588 -23.0588 -23.0588 -23.0588 -23.0355 -23.0355 -23.0355 -23.0355 -22.9237 -22.9237 -22.9237 -22.9237 -21.0329 -21.0329 -21.0329 -21.0329 -20.9860 -20.9860 -20.9860 -20.9860 -20.9055 -20.9055 -20.9055 -20.9055 -20.8912 -20.8912 -20.8912 -20.8912 -20.8689 -20.8689 -20.8688 -20.8688 -20.7286 -20.7286 -20.7286 -20.7286 -14.7455 -14.7455 -14.7455 -14.7455 -14.7378 -14.7378 -14.7378 -14.7378 -14.6947 -14.6947 -14.6946 -14.6946 -14.6484 -14.6484 -14.6483 -14.6483 -11.8073 -11.8073 -11.8072 -11.8072 -11.7692 -11.7692 -11.7691 -11.7691 -11.7394 -11.7394 -11.7393 -11.7393 -11.7228 -11.7228 -11.7227 -11.7227 -11.7099 -11.7099 -11.7099 -11.7099 -11.6307 -11.6307 -11.6307 -11.6307 -4.5841 -4.5841 -4.4927 -4.4927 -3.9076 -3.9076 -3.7104 -3.7104 -3.0351 -3.0351 -3.0260 -3.0260 -2.9064 -2.9064 -2.8987 -2.8987 -2.5143 -2.5143 -2.4470 -2.4470 -2.3790 -2.3790 -2.3683 -2.3683 -1.5099 -1.5099 -1.3699 -1.3699 0.5976 0.5976 0.6297 0.6297 3.3499 3.3499 3.9019 3.9019 4.4808 4.4808 4.5460 4.5460 4.5691 4.5691 4.5913 4.5913 4.6663 4.6663 4.8411 4.8411 5.0225 5.0225 5.0273 5.0273 5.0535 5.0535 5.0755 5.0755 5.4746 5.4746 5.5673 5.5673 5.5712 5.5712 5.5749 5.5749 5.5842 5.5842 5.7593 5.7593 6.1071 6.1071 6.1771 6.1771 6.2573 6.2573 6.2909 6.2909 6.3583 6.3583 6.6040 6.6040 6.8106 6.8106 7.1088 7.1088 7.2659 7.2659 7.3167 7.3167 7.3495 7.3495 7.3696 7.3696 7.4247 7.4247 7.4287 7.4287 7.4440 7.4440 7.4527 7.4527 8.2285 8.2285 8.2458 8.2458 8.3005 8.3005 8.3068 8.3068 8.3885 8.3885 8.4500 8.4500 8.9721 8.9721 9.5365 9.5365 9.7752 9.7752 9.8231 9.8231 9.9218 9.9218 10.0092 10.0092 10.1757 10.1757 10.2297 10.2297 11.1377 11.1377 11.2702 11.2702 11.7166 11.7166 11.8141 11.8141 11.8163 11.8163 11.8203 11.8203 11.8261 11.8261 11.9573 11.9573 11.9846 11.9846 12.0096 12.0096 12.0173 12.0173 12.0867 12.0867 12.0978 12.0978 12.2166 12.2166 12.2362 12.2362 12.2429 12.2429 12.3266 12.3266 12.4397 12.4397 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 18791 PWs) bands (ev): -45.4622 -45.4622 -45.4621 -45.4621 -45.4413 -45.4413 -45.4412 -45.4412 -45.4364 -45.4364 -45.4363 -45.4363 -23.0457 -23.0457 -23.0339 -23.0339 -23.0297 -23.0297 -23.0153 -23.0153 -22.9591 -22.9591 -22.9565 -22.9565 -21.0315 -21.0315 -21.0153 -21.0153 -20.9901 -20.9901 -20.9702 -20.9702 -20.8908 -20.8908 -20.8897 -20.8897 -20.8658 -20.8658 -20.8656 -20.8656 -20.8528 -20.8528 -20.8526 -20.8526 -20.8026 -20.8026 -20.7978 -20.7978 -14.7449 -14.7449 -14.7448 -14.7448 -14.7407 -14.7407 -14.7407 -14.7407 -14.6842 -14.6842 -14.6841 -14.6841 -14.6579 -14.6579 -14.6578 -14.6578 -11.8046 -11.8046 -11.8045 -11.8045 -11.7853 -11.7853 -11.7853 -11.7853 -11.7458 -11.7458 -11.7457 -11.7457 -11.7277 -11.7277 -11.7277 -11.7277 -11.6783 -11.6783 -11.6782 -11.6782 -11.6347 -11.6347 -11.6347 -11.6347 -4.2292 -4.2292 -4.0260 -4.0260 -3.7960 -3.7960 -3.4443 -3.4443 -3.3584 -3.3584 -3.2489 -3.2489 -3.2011 -3.2011 -3.0662 -3.0662 -2.7059 -2.7059 -2.6457 -2.6457 -2.4909 -2.4909 -2.4762 -2.4762 -1.2666 -1.2666 -1.0122 -1.0122 -0.0414 -0.0414 0.0569 0.0569 3.5350 3.5350 3.9956 3.9956 4.2330 4.2330 4.3278 4.3278 4.5106 4.5106 4.7083 4.7083 4.8107 4.8107 4.8841 4.8841 4.8946 4.8946 4.9870 4.9870 5.1645 5.1645 5.1776 5.1776 5.2897 5.2897 5.6718 5.6718 5.7520 5.7520 5.9280 5.9280 6.2561 6.2561 6.2751 6.2751 6.2901 6.2901 6.4236 6.4236 6.5027 6.5027 6.6411 6.6411 6.7952 6.7952 6.8085 6.8085 7.0075 7.0075 7.0450 7.0450 7.1938 7.1938 7.2266 7.2266 7.3100 7.3100 7.3449 7.3449 7.4412 7.4412 7.4805 7.4805 7.5596 7.5596 7.6736 7.6736 7.7193 7.7193 7.7471 7.7471 8.0201 8.0201 8.1795 8.1795 8.2411 8.2411 8.4083 8.4083 8.8539 8.8539 9.2074 9.2074 9.2509 9.2509 9.2657 9.2657 9.4206 9.4206 9.4402 9.4402 10.4328 10.4328 10.7761 10.7761 10.8475 10.8475 11.1216 11.1216 11.3150 11.3150 11.6550 11.6550 11.7098 11.7098 11.7476 11.7476 11.9291 11.9291 12.0333 12.0333 12.0574 12.0574 12.1885 12.1885 12.2852 12.2852 12.3439 12.3439 12.4324 12.4324 12.6385 12.6385 12.6469 12.6469 12.6870 12.6870 12.7014 12.7014 12.8451 12.8451 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5691 0.5691 0.2382 0.2382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1102 ( 18786 PWs) bands (ev): -45.4622 -45.4622 -45.4622 -45.4622 -45.4412 -45.4412 -45.4412 -45.4412 -45.4364 -45.4364 -45.4364 -45.4364 -23.0457 -23.0457 -23.0339 -23.0339 -23.0297 -23.0297 -23.0153 -23.0153 -22.9591 -22.9591 -22.9565 -22.9565 -21.0315 -21.0315 -21.0153 -21.0153 -20.9901 -20.9901 -20.9702 -20.9702 -20.8908 -20.8908 -20.8897 -20.8897 -20.8658 -20.8658 -20.8656 -20.8656 -20.8529 -20.8529 -20.8526 -20.8526 -20.8026 -20.8026 -20.7978 -20.7978 -14.7449 -14.7449 -14.7448 -14.7448 -14.7407 -14.7407 -14.7407 -14.7407 -14.6842 -14.6842 -14.6841 -14.6841 -14.6579 -14.6579 -14.6578 -14.6578 -11.8045 -11.8045 -11.8045 -11.8045 -11.7853 -11.7853 -11.7853 -11.7853 -11.7458 -11.7458 -11.7457 -11.7457 -11.7277 -11.7277 -11.7277 -11.7277 -11.6783 -11.6783 -11.6782 -11.6782 -11.6347 -11.6347 -11.6347 -11.6347 -4.1964 -4.1964 -4.1062 -4.1062 -3.6831 -3.6831 -3.5197 -3.5197 -3.3413 -3.3413 -3.2961 -3.2961 -3.1473 -3.1473 -3.0893 -3.0893 -2.6881 -2.6881 -2.6579 -2.6579 -2.4870 -2.4870 -2.4798 -2.4798 -1.2033 -1.2033 -1.0763 -1.0763 -0.0174 -0.0174 0.0318 0.0318 3.7199 3.7199 4.0626 4.0626 4.1570 4.1570 4.2400 4.2400 4.3922 4.3922 4.5224 4.5224 4.7384 4.7384 4.7854 4.7854 4.8780 4.8780 4.9691 4.9691 5.2039 5.2039 5.2673 5.2673 5.5111 5.5111 5.6419 5.6419 5.9861 5.9861 6.1675 6.1675 6.2634 6.2634 6.2750 6.2750 6.2863 6.2863 6.4334 6.4334 6.4851 6.4851 6.6104 6.6104 6.6420 6.6420 6.7653 6.7653 6.9650 6.9650 7.0022 7.0022 7.1074 7.1074 7.2810 7.2810 7.3120 7.3120 7.3402 7.3402 7.4296 7.4296 7.4767 7.4767 7.5504 7.5504 7.5964 7.5964 7.7172 7.7172 7.7498 7.7498 7.9985 7.9985 8.0510 8.0510 8.2551 8.2551 8.4420 8.4420 9.0455 9.0455 9.2299 9.2299 9.2691 9.2691 9.3153 9.3153 9.3642 9.3642 9.4183 9.4183 10.5613 10.5613 10.7643 10.7643 10.8588 10.8588 11.1349 11.1349 11.2486 11.2486 11.5173 11.5173 11.6204 11.6204 11.6734 11.6734 11.9361 11.9361 12.0695 12.0695 12.1772 12.1772 12.2233 12.2233 12.3265 12.3265 12.3588 12.3588 12.4383 12.4383 12.5824 12.5824 12.6460 12.6460 12.6853 12.6853 12.7030 12.7030 12.7835 12.7835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9881 0.9881 0.6085 0.6085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 18846 PWs) bands (ev): -45.4469 -45.4469 -45.4469 -45.4469 -45.4467 -45.4467 -45.4466 -45.4466 -45.4466 -45.4466 -45.4464 -45.4464 -23.0077 -23.0077 -23.0076 -23.0076 -23.0073 -23.0073 -23.0073 -23.0073 -23.0061 -23.0061 -23.0061 -23.0061 -20.9729 -20.9729 -20.9728 -20.9728 -20.9721 -20.9721 -20.9721 -20.9721 -20.9658 -20.9658 -20.9658 -20.9658 -20.8373 -20.8373 -20.8373 -20.8373 -20.8323 -20.8323 -20.8323 -20.8323 -20.8317 -20.8317 -20.8317 -20.8317 -14.7450 -14.7450 -14.7450 -14.7450 -14.7415 -14.7415 -14.7414 -14.7414 -14.6730 -14.6730 -14.6730 -14.6730 -14.6687 -14.6687 -14.6687 -14.6687 -11.8040 -11.8040 -11.8039 -11.8039 -11.7874 -11.7874 -11.7873 -11.7873 -11.7559 -11.7559 -11.7559 -11.7559 -11.7248 -11.7248 -11.7247 -11.7247 -11.6614 -11.6614 -11.6614 -11.6614 -11.6414 -11.6414 -11.6414 -11.6414 -3.7366 -3.7366 -3.7354 -3.7354 -3.5328 -3.5328 -3.5324 -3.5324 -3.5088 -3.5088 -3.5077 -3.5077 -3.2420 -3.2420 -3.2418 -3.2418 -2.9037 -2.9037 -2.8980 -2.8980 -2.5592 -2.5592 -2.5524 -2.5524 -0.7209 -0.7209 -0.7058 -0.7058 -0.5522 -0.5522 -0.5364 -0.5364 3.8719 3.8719 3.8836 3.8836 4.4060 4.4060 4.6486 4.6486 4.7270 4.7270 4.7468 4.7468 4.7906 4.7906 4.7937 4.7937 4.9245 4.9245 4.9857 4.9857 5.0451 5.0451 5.3733 5.3733 5.5673 5.5673 5.5788 5.5788 5.6465 5.6465 5.7068 5.7068 5.7357 5.7357 5.7414 5.7414 6.0247 6.0247 6.0387 6.0387 6.7873 6.7873 6.9180 6.9180 6.9182 6.9182 6.9374 6.9374 7.0543 7.0543 7.0732 7.0732 7.0965 7.0965 7.0994 7.0994 7.4669 7.4669 7.5353 7.5353 7.5364 7.5364 7.8583 7.8583 7.9232 7.9232 7.9800 7.9800 7.9992 7.9992 8.1354 8.1354 8.1662 8.1662 8.1773 8.1773 8.3991 8.3991 8.5223 8.5223 8.8612 8.8612 8.8954 8.8954 8.9304 8.9304 9.0214 9.0214 9.1469 9.1469 9.2908 9.2908 10.3636 10.3636 10.4237 10.4237 10.9272 10.9272 11.0270 11.0270 11.6777 11.6777 11.7980 11.7980 11.8811 11.8811 11.9488 11.9488 12.0056 12.0056 12.0607 12.0607 12.0622 12.0622 12.0928 12.0928 12.0976 12.0976 12.1913 12.1913 12.2372 12.2372 12.2470 12.2470 12.4373 12.4373 12.5710 12.5710 12.8287 12.8287 12.8343 12.8343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1102 ( 18825 PWs) bands (ev): -45.4468 -45.4468 -45.4468 -45.4468 -45.4467 -45.4467 -45.4467 -45.4467 -45.4466 -45.4466 -45.4465 -45.4465 -23.0076 -23.0076 -23.0076 -23.0076 -23.0073 -23.0073 -23.0073 -23.0073 -23.0061 -23.0061 -23.0061 -23.0061 -20.9728 -20.9728 -20.9728 -20.9728 -20.9721 -20.9721 -20.9721 -20.9721 -20.9658 -20.9658 -20.9658 -20.9658 -20.8373 -20.8373 -20.8373 -20.8373 -20.8323 -20.8323 -20.8323 -20.8323 -20.8317 -20.8317 -20.8317 -20.8317 -14.7450 -14.7450 -14.7450 -14.7450 -14.7415 -14.7415 -14.7414 -14.7414 -14.6730 -14.6730 -14.6730 -14.6730 -14.6687 -14.6687 -14.6687 -14.6687 -11.8040 -11.8040 -11.8039 -11.8039 -11.7874 -11.7874 -11.7873 -11.7873 -11.7559 -11.7559 -11.7559 -11.7559 -11.7248 -11.7248 -11.7247 -11.7247 -11.6614 -11.6614 -11.6614 -11.6614 -11.6414 -11.6414 -11.6414 -11.6414 -3.7103 -3.7103 -3.7091 -3.7091 -3.6349 -3.6349 -3.6339 -3.6339 -3.3915 -3.3915 -3.3911 -3.3911 -3.2846 -3.2846 -3.2846 -3.2846 -2.9023 -2.9023 -2.8995 -2.8995 -2.5575 -2.5575 -2.5541 -2.5541 -0.6792 -0.6792 -0.6639 -0.6639 -0.5949 -0.5949 -0.5793 -0.5793 4.0127 4.0127 4.0268 4.0268 4.3404 4.3404 4.3882 4.3882 4.5065 4.5065 4.5710 4.5710 4.9229 4.9229 4.9325 4.9325 4.9676 4.9676 4.9732 4.9732 5.1082 5.1082 5.2792 5.2792 5.5801 5.5801 5.5923 5.5923 5.6336 5.6336 5.6464 5.6464 5.6827 5.6827 5.7260 5.7260 6.3972 6.3972 6.4040 6.4040 6.7666 6.7666 6.9030 6.9030 6.9221 6.9221 6.9452 6.9452 6.9524 6.9524 7.0437 7.0437 7.1013 7.1013 7.1056 7.1056 7.1862 7.1862 7.2182 7.2182 7.6217 7.6217 7.7888 7.7888 7.9392 7.9392 7.9692 7.9692 8.0669 8.0669 8.1363 8.1363 8.1494 8.1494 8.1703 8.1703 8.5650 8.5650 8.6834 8.6834 8.7736 8.7736 8.8675 8.8675 8.9358 8.9358 8.9968 8.9968 9.1963 9.1963 9.2647 9.2647 10.3848 10.3848 10.4130 10.4130 11.0855 11.0855 11.1831 11.1831 11.4625 11.4625 11.5623 11.5623 11.8568 11.8568 11.8774 11.8774 11.9667 11.9667 12.0679 12.0679 12.0729 12.0729 12.0801 12.0801 12.0866 12.0866 12.0941 12.0941 12.4324 12.4324 12.4438 12.4438 12.5288 12.5288 12.7000 12.7000 12.7042 12.7042 12.7747 12.7747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.3333-0.5774 0.1102 ( 18825 PWs) bands (ev): -45.4468 -45.4468 -45.4468 -45.4468 -45.4467 -45.4467 -45.4467 -45.4467 -45.4466 -45.4466 -45.4465 -45.4465 -23.0076 -23.0076 -23.0076 -23.0076 -23.0073 -23.0073 -23.0073 -23.0073 -23.0061 -23.0061 -23.0061 -23.0061 -20.9728 -20.9728 -20.9728 -20.9728 -20.9721 -20.9721 -20.9721 -20.9721 -20.9658 -20.9658 -20.9658 -20.9658 -20.8373 -20.8373 -20.8373 -20.8373 -20.8323 -20.8323 -20.8323 -20.8323 -20.8317 -20.8317 -20.8317 -20.8317 -14.7450 -14.7450 -14.7450 -14.7450 -14.7415 -14.7415 -14.7414 -14.7414 -14.6730 -14.6730 -14.6730 -14.6730 -14.6687 -14.6687 -14.6687 -14.6687 -11.8040 -11.8040 -11.8039 -11.8039 -11.7874 -11.7874 -11.7873 -11.7873 -11.7559 -11.7559 -11.7559 -11.7559 -11.7248 -11.7248 -11.7247 -11.7247 -11.6614 -11.6614 -11.6614 -11.6614 -11.6414 -11.6414 -11.6414 -11.6414 -3.7103 -3.7103 -3.7091 -3.7091 -3.6349 -3.6349 -3.6339 -3.6339 -3.3915 -3.3915 -3.3911 -3.3911 -3.2846 -3.2846 -3.2846 -3.2846 -2.9023 -2.9023 -2.8995 -2.8995 -2.5575 -2.5575 -2.5541 -2.5541 -0.6792 -0.6792 -0.6639 -0.6639 -0.5949 -0.5949 -0.5793 -0.5793 4.0127 4.0127 4.0268 4.0268 4.3404 4.3404 4.3882 4.3882 4.5065 4.5065 4.5710 4.5710 4.9229 4.9229 4.9325 4.9325 4.9676 4.9676 4.9732 4.9732 5.1082 5.1082 5.2792 5.2792 5.5801 5.5801 5.5923 5.5923 5.6336 5.6336 5.6464 5.6464 5.6827 5.6827 5.7260 5.7260 6.3972 6.3972 6.4040 6.4040 6.7666 6.7666 6.9030 6.9030 6.9221 6.9221 6.9452 6.9452 6.9524 6.9524 7.0437 7.0437 7.1013 7.1013 7.1056 7.1056 7.1862 7.1862 7.2182 7.2182 7.6217 7.6217 7.7888 7.7888 7.9392 7.9392 7.9692 7.9692 8.0669 8.0669 8.1363 8.1363 8.1494 8.1494 8.1703 8.1703 8.5650 8.5650 8.6834 8.6834 8.7735 8.7735 8.8675 8.8675 8.9358 8.9358 8.9968 8.9968 9.1963 9.1963 9.2647 9.2647 10.3848 10.3848 10.4130 10.4130 11.0855 11.0855 11.1831 11.1831 11.4625 11.4625 11.5623 11.5623 11.8568 11.8568 11.8774 11.8774 11.9667 11.9667 12.0679 12.0679 12.0729 12.0729 12.0801 12.0801 12.0866 12.0866 12.0941 12.0941 12.4324 12.4324 12.4438 12.4438 12.5288 12.5288 12.7000 12.7000 12.7042 12.7042 12.7747 12.7747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 9.4244 ev ! total energy = -1580.12258502 Ry Harris-Foulkes estimate = -1580.12258502 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -628.31244075 Ry hartree contribution = 406.12057251 Ry xc contribution = -301.55273405 Ry ewald contribution = -1056.37677933 Ry smearing contrib. (-TS) = -0.00120341 Ry convergence has been achieved in 14 iterations Writing output data file Nb3xBiS3x2.save init_run : 13.19s CPU 9.83s WALL ( 1 calls) electrons : 426.66s CPU 330.44s WALL ( 1 calls) Called by init_run: wfcinit : 8.49s CPU 6.51s WALL ( 1 calls) potinit : 0.48s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 294.25s CPU 253.36s WALL ( 14 calls) sum_band : 104.27s CPU 57.64s WALL ( 14 calls) v_of_rho : 1.05s CPU 0.57s WALL ( 15 calls) v_h : 0.14s CPU 0.07s WALL ( 15 calls) v_xc : 0.91s CPU 0.49s WALL ( 15 calls) newd : 27.12s CPU 18.71s WALL ( 15 calls) mix_rho : 0.60s CPU 0.32s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.73s CPU 0.89s WALL ( 203 calls) cegterg : 270.89s CPU 241.26s WALL ( 98 calls) Called by sum_band: sum_band:bec : 9.62s CPU 4.90s WALL ( 98 calls) addusdens : 21.82s CPU 14.63s WALL ( 14 calls) Called by *egterg: h_psi : 143.92s CPU 113.49s WALL ( 472 calls) s_psi : 24.67s CPU 24.64s WALL ( 472 calls) g_psi : 0.34s CPU 0.36s WALL ( 367 calls) cdiaghg : 66.16s CPU 67.34s WALL ( 465 calls) cegterg:over : 14.35s CPU 14.40s WALL ( 367 calls) cegterg:upda : 11.76s CPU 12.00s WALL ( 367 calls) cegterg:last : 4.98s CPU 5.00s WALL ( 98 calls) cdiaghg:chol : 4.52s CPU 4.62s WALL ( 465 calls) cdiaghg:inve : 3.36s CPU 3.49s WALL ( 465 calls) cdiaghg:para : 7.02s CPU 7.06s WALL ( 930 calls) Called by h_psi: h_psi:vloc : 100.19s CPU 69.85s WALL ( 472 calls) h_psi:vnl : 42.62s CPU 42.75s WALL ( 472 calls) add_vuspsi : 21.54s CPU 21.64s WALL ( 472 calls) General routines calbec : 43.77s CPU 32.71s WALL ( 570 calls) fft : 2.37s CPU 1.28s WALL ( 449 calls) ffts : 0.20s CPU 0.11s WALL ( 116 calls) fftw : 120.80s CPU 77.49s WALL ( 311056 calls) interpolate : 0.74s CPU 0.38s WALL ( 116 calls) Parallel routines fft_scatter : 47.62s CPU 34.20s WALL ( 311621 calls) PWSCF : 7m27.45s CPU 5m52.44s WALL This run was terminated on: 19: 7:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=