Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:43 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 124 89 24 8414 5112 722 Max 125 90 25 8420 5151 725 Sum 4485 3229 871 303019 184797 26037 bravais-lattice index = 14 lattice parameter (alat) = 12.0942 a.u. unit-cell volume = 4112.9174 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 12.094246 celldm(2)= 1.443750 celldm(3)= 1.743527 celldm(4)= -0.271924 celldm(5)= -0.274005 celldm(6)= 0.015707 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.022677 1.443572 0.000000 ) a(3) = ( -0.477735 -0.466660 1.610553 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.015709 0.292076 ) b(2) = ( 0.000000 0.692726 0.200718 ) b(3) = ( 0.000000 0.000000 0.620905 ) 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) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.2069682), wk = 0.0740741 k( 3) = ( 0.0000000 0.2309087 0.0669061), wk = 0.0740741 k( 4) = ( 0.0000000 0.2309087 0.2738743), wk = 0.0740741 k( 5) = ( 0.0000000 0.2309087 -0.1400621), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0052364 0.0973588), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0052364 0.3043270), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0052364 -0.1096094), wk = 0.0740741 k( 9) = ( 0.3333333 0.2256723 0.1642648), wk = 0.0740741 k( 10) = ( 0.3333333 0.2256723 0.3712330), wk = 0.0740741 k( 11) = ( 0.3333333 0.2256723 -0.0427034), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2361451 0.0304527), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2361451 0.2374209), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2361451 -0.1765155), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 303019 G-vectors FFT dimensions: ( 64, 96, 120) Smooth grid: 184797 G-vectors FFT dimensions: ( 54, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.94 Mb ( 1316, 196) NL pseudopotentials 7.51 Mb ( 658, 748) Each V/rho on FFT grid 0.38 Mb ( 24576) Each G-vector array 0.06 Mb ( 8415) G-vector shells 0.06 Mb ( 8379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.74 Mb ( 1316, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 4.47 Mb ( 748, 2, 196) Arrays for rho mixing 3.00 Mb ( 24576, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 163.99679, renormalised to 164.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 16.4 secs per-process dynamical memory: 6.5 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 49.0 secs total energy = -916.65374775 Ry Harris-Foulkes estimate = -917.98100347 Ry estimated scf accuracy < 1.75042382 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 90.1 secs total energy = -915.67200419 Ry Harris-Foulkes estimate = -918.84593014 Ry estimated scf accuracy < 9.83986956 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.1 total cpu time spent up to now is 125.7 secs total energy = -917.44608947 Ry Harris-Foulkes estimate = -917.84234818 Ry estimated scf accuracy < 1.21726250 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 1.1 total cpu time spent up to now is 153.0 secs total energy = -917.57416484 Ry Harris-Foulkes estimate = -917.59770023 Ry estimated scf accuracy < 0.08300227 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 189.3 secs total energy = -917.58526433 Ry Harris-Foulkes estimate = -917.59234013 Ry estimated scf accuracy < 0.01882624 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 2.0 total cpu time spent up to now is 220.6 secs total energy = -917.58790616 Ry Harris-Foulkes estimate = -917.58923676 Ry estimated scf accuracy < 0.00328431 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 252.2 secs total energy = -917.58837020 Ry Harris-Foulkes estimate = -917.58875791 Ry estimated scf accuracy < 0.00096261 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 283.1 secs total energy = -917.58852507 Ry Harris-Foulkes estimate = -917.58861995 Ry estimated scf accuracy < 0.00021941 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 315.0 secs total energy = -917.58856872 Ry Harris-Foulkes estimate = -917.58859260 Ry estimated scf accuracy < 0.00006048 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.8 secs total energy = -917.58857912 Ry Harris-Foulkes estimate = -917.58858010 Ry estimated scf accuracy < 0.00000276 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.2 total cpu time spent up to now is 378.7 secs total energy = -917.58857965 Ry Harris-Foulkes estimate = -917.58857987 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 411.0 secs total energy = -917.58857974 Ry Harris-Foulkes estimate = -917.58857979 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 444.4 secs total energy = -917.58857976 Ry Harris-Foulkes estimate = -917.58857977 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 476.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23121 PWs) bands (ev): -53.3662 -53.3662 -53.3662 -53.3662 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8488 -13.8488 -13.7905 -13.7905 -12.3156 -12.3156 -12.2437 -12.2437 -12.1689 -12.1689 -12.1571 -12.1571 -12.1065 -12.1065 -12.0011 -12.0011 -11.6671 -11.6671 -11.6319 -11.6319 -11.5933 -11.5933 -11.5695 -11.5695 -11.4368 -11.4368 -11.3347 -11.3347 -11.3055 -11.3055 -11.2961 -11.2961 -11.2430 -11.2430 -11.2295 -11.2295 -8.0201 -8.0201 -7.9397 -7.9397 -2.9448 -2.9448 -2.9237 -2.9237 -2.6896 -2.6896 -2.6808 -2.6808 -2.4226 -2.4226 -2.3723 -2.3723 -1.5488 -1.5488 -1.5447 -1.5447 -1.4756 -1.4756 -1.4503 -1.4503 -1.4057 -1.4057 -1.2523 -1.2523 -1.1905 -1.1905 -1.0797 -1.0797 -0.9907 -0.9907 -0.9206 -0.9206 -0.8542 -0.8542 -0.7470 -0.7470 -0.6221 -0.6221 -0.6059 -0.6059 -0.5196 -0.5196 -0.3902 -0.3902 -0.3872 -0.3872 -0.3086 -0.3086 -0.1254 -0.1254 -0.0120 -0.0120 0.0305 0.0305 0.1419 0.1419 0.1503 0.1503 0.2830 0.2830 0.4398 0.4398 0.4513 0.4513 0.5116 0.5116 0.6025 0.6025 0.6986 0.6986 0.7473 0.7473 0.7600 0.7600 0.8846 0.8846 0.9220 0.9220 0.9475 0.9475 0.9794 0.9794 1.0334 1.0334 1.0341 1.0341 1.0955 1.0955 1.2165 1.2165 1.2300 1.2300 1.3054 1.3054 1.3692 1.3692 1.4913 1.4913 1.5058 1.5058 1.5465 1.5465 1.6182 1.6182 1.7194 1.7194 1.7301 1.7301 4.1527 4.1527 4.1625 4.1625 4.2222 4.2222 4.3000 4.3000 4.4469 4.4469 4.4771 4.4771 5.0917 5.0917 5.2042 5.2042 5.5615 5.5615 5.6666 5.6666 5.7782 5.7782 5.8595 5.8595 7.0873 7.0873 7.1174 7.1174 7.2874 7.2874 7.3711 7.3711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2070 ( 23106 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8394 -13.8394 -13.7999 -13.7999 -12.3131 -12.3131 -12.2704 -12.2704 -12.1677 -12.1677 -12.1580 -12.1580 -12.0719 -12.0719 -12.0123 -12.0123 -11.6691 -11.6691 -11.6307 -11.6307 -11.6040 -11.6040 -11.5496 -11.5496 -11.4159 -11.4159 -11.3585 -11.3585 -11.3088 -11.3088 -11.2956 -11.2956 -11.2572 -11.2572 -11.2169 -11.2169 -8.0066 -8.0066 -7.9558 -7.9558 -2.9529 -2.9529 -2.9045 -2.9045 -2.6906 -2.6906 -2.6686 -2.6686 -2.4129 -2.4129 -2.3432 -2.3432 -1.6109 -1.6109 -1.5753 -1.5753 -1.4978 -1.4978 -1.4183 -1.4183 -1.3714 -1.3714 -1.2737 -1.2737 -1.2282 -1.2282 -1.0828 -1.0828 -1.0417 -1.0417 -0.9733 -0.9733 -0.8201 -0.8201 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2309 0.0669 ( 23126 PWs) bands (ev): -53.3662 -53.3662 -53.3662 -53.3662 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8341 -13.8341 -13.8039 -13.8039 -12.3002 -12.3002 -12.2662 -12.2662 -12.1798 -12.1798 -12.1614 -12.1614 -12.0899 -12.0899 -12.0138 -12.0138 -11.6674 -11.6674 -11.6276 -11.6276 -11.6032 -11.6032 -11.5527 -11.5527 -11.4145 -11.4145 -11.3596 -11.3596 -11.3038 -11.3038 -11.2879 -11.2879 -11.2396 -11.2396 -11.2302 -11.2302 -8.0114 -8.0114 -7.9548 -7.9548 -2.9623 -2.9623 -2.9018 -2.9018 -2.7126 -2.7126 -2.6545 -2.6545 -2.4376 -2.4376 -2.3752 -2.3752 -1.5561 -1.5561 -1.5073 -1.5073 -1.4790 -1.4790 -1.4461 -1.4461 -1.3205 -1.3205 -1.2168 -1.2168 -1.1799 -1.1799 -1.1479 -1.1479 -1.0833 -1.0833 -0.9783 -0.9783 -0.8089 -0.8089 -0.7488 -0.7488 -0.6974 -0.6974 -0.5528 -0.5528 -0.4953 -0.4953 -0.4165 -0.4165 -0.3096 -0.3096 -0.2372 -0.2372 -0.1548 -0.1548 -0.0951 -0.0951 0.0039 0.0039 0.1144 0.1144 0.1869 0.1869 0.3372 0.3372 0.3757 0.3757 0.4675 0.4675 0.5372 0.5372 0.6031 0.6031 0.6593 0.6593 0.7269 0.7269 0.7592 0.7592 0.8095 0.8095 0.8694 0.8694 1.0048 1.0048 1.0217 1.0217 1.0545 1.0545 1.1285 1.1285 1.1621 1.1621 1.1990 1.1990 1.2328 1.2328 1.2938 1.2938 1.3150 1.3150 1.4668 1.4668 1.5122 1.5122 1.5613 1.5613 1.6065 1.6065 1.6699 1.6699 1.8038 1.8038 4.1245 4.1245 4.1794 4.1794 4.2467 4.2467 4.3215 4.3215 4.4038 4.4038 4.4536 4.4536 5.1105 5.1105 5.1686 5.1686 5.5870 5.5870 5.6367 5.6367 5.7622 5.7622 5.8223 5.8223 7.1179 7.1179 7.2013 7.2013 7.2658 7.2658 7.3279 7.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2739 ( 23105 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8289 -13.8289 -13.8084 -13.8084 -12.3275 -12.3275 -12.2586 -12.2586 -12.1814 -12.1814 -12.1588 -12.1588 -12.0851 -12.0851 -11.9936 -11.9936 -11.6679 -11.6679 -11.6282 -11.6282 -11.6065 -11.6065 -11.5499 -11.5499 -11.4159 -11.4159 -11.3602 -11.3602 -11.2976 -11.2976 -11.2947 -11.2947 -11.2541 -11.2541 -11.2174 -11.2174 -8.0149 -8.0149 -7.9542 -7.9542 -2.9560 -2.9560 -2.8957 -2.8957 -2.7046 -2.7046 -2.6486 -2.6486 -2.4303 -2.4303 -2.3566 -2.3566 -1.5922 -1.5922 -1.5677 -1.5677 -1.5162 -1.5162 -1.4301 -1.4301 -1.3139 -1.3139 -1.2204 -1.2204 -1.1773 -1.1773 -1.1443 -1.1443 -1.0500 -1.0500 -0.9260 -0.9260 -0.8604 -0.8604 -0.8410 -0.8410 -0.6685 -0.6685 -0.5311 -0.5311 -0.4706 -0.4706 -0.3394 -0.3394 -0.2927 -0.2927 -0.2728 -0.2728 -0.2080 -0.2080 -0.0788 -0.0788 -0.0356 -0.0356 0.1030 0.1030 0.2360 0.2360 0.3620 0.3620 0.4211 0.4211 0.4504 0.4504 0.5807 0.5807 0.6078 0.6078 0.6536 0.6536 0.7174 0.7174 0.7588 0.7588 0.8001 0.8001 0.8823 0.8823 0.9146 0.9146 1.0058 1.0058 1.0208 1.0208 1.1295 1.1295 1.1877 1.1877 1.2092 1.2092 1.2433 1.2433 1.2749 1.2749 1.3745 1.3745 1.4193 1.4193 1.4934 1.4934 1.5902 1.5902 1.6334 1.6334 1.6964 1.6964 1.8043 1.8043 4.1200 4.1200 4.1933 4.1933 4.2255 4.2255 4.3236 4.3236 4.3801 4.3801 4.4194 4.4194 5.1170 5.1170 5.1654 5.1654 5.5868 5.5868 5.6257 5.6257 5.7732 5.7732 5.8263 5.8263 7.0582 7.0582 7.2157 7.2157 7.2937 7.2937 7.3495 7.3495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1401 ( 23116 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8393 -13.8393 -13.7973 -13.7973 -12.3419 -12.3419 -12.2439 -12.2439 -12.1818 -12.1818 -12.1593 -12.1593 -12.0984 -12.0984 -11.9734 -11.9734 -11.6664 -11.6664 -11.6310 -11.6310 -11.5989 -11.5989 -11.5625 -11.5625 -11.4422 -11.4422 -11.3373 -11.3373 -11.3001 -11.3001 -11.2881 -11.2881 -11.2545 -11.2545 -11.2178 -11.2178 -8.0292 -8.0292 -7.9403 -7.9403 -2.9439 -2.9439 -2.9043 -2.9043 -2.6983 -2.6983 -2.6564 -2.6564 -2.4371 -2.4371 -2.3693 -2.3693 -1.5724 -1.5724 -1.5391 -1.5391 -1.4997 -1.4997 -1.4601 -1.4601 -1.3074 -1.3074 -1.2083 -1.2083 -1.1380 -1.1380 -1.1208 -1.1208 -1.0553 -1.0553 -1.0065 -1.0065 -0.9627 -0.9627 -0.7618 -0.7618 -0.6750 -0.6750 -0.5430 -0.5430 -0.4694 -0.4694 -0.3454 -0.3454 -0.2397 -0.2397 -0.2194 -0.2194 -0.2021 -0.2021 -0.1320 -0.1320 -0.0423 -0.0423 0.0601 0.0601 0.2090 0.2090 0.3205 0.3205 0.4550 0.4550 0.5114 0.5114 0.5549 0.5549 0.6089 0.6089 0.6395 0.6395 0.7721 0.7721 0.7963 0.7963 0.8233 0.8233 0.8482 0.8482 0.9372 0.9372 0.9752 0.9752 1.0365 1.0365 1.0839 1.0839 1.1546 1.1546 1.2237 1.2237 1.2578 1.2578 1.2876 1.2876 1.3673 1.3673 1.4111 1.4111 1.4732 1.4732 1.5847 1.5847 1.6251 1.6251 1.7133 1.7133 1.8185 1.8185 4.1546 4.1546 4.1915 4.1915 4.2292 4.2292 4.2821 4.2821 4.3899 4.3899 4.4135 4.4135 5.1203 5.1203 5.1762 5.1762 5.5897 5.5897 5.6343 5.6343 5.7539 5.7539 5.8185 5.8185 7.0810 7.0810 7.2009 7.2009 7.2892 7.2892 7.3596 7.3596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0052 0.0974 ( 23085 PWs) bands (ev): -53.3661 -53.3661 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8189 -13.8189 -13.7756 -13.7756 -12.3027 -12.3027 -12.2574 -12.2574 -12.2328 -12.2328 -12.1931 -12.1931 -12.0186 -12.0186 -11.9493 -11.9493 -11.7044 -11.7044 -11.6449 -11.6449 -11.6146 -11.6146 -11.5703 -11.5703 -11.3977 -11.3977 -11.3467 -11.3467 -11.3279 -11.3279 -11.3091 -11.3091 -11.2802 -11.2802 -11.2688 -11.2688 -7.9804 -7.9804 -7.9110 -7.9110 -2.9438 -2.9438 -2.8833 -2.8833 -2.6833 -2.6833 -2.6472 -2.6472 -2.3941 -2.3941 -2.3468 -2.3468 -1.6148 -1.6148 -1.5631 -1.5631 -1.4833 -1.4833 -1.4038 -1.4038 -1.3874 -1.3874 -1.3052 -1.3052 -1.1819 -1.1819 -1.1598 -1.1598 -0.9857 -0.9857 -0.8873 -0.8873 -0.8645 -0.8645 -0.7674 -0.7674 -0.5596 -0.5596 -0.4434 -0.4434 -0.3965 -0.3965 -0.3622 -0.3622 -0.2345 -0.2345 -0.2184 -0.2184 -0.1979 -0.1979 -0.0038 -0.0038 0.0630 0.0630 0.0926 0.0926 0.1799 0.1799 0.2840 0.2840 0.3959 0.3959 0.4208 0.4208 0.4906 0.4906 0.6179 0.6179 0.6430 0.6430 0.7252 0.7252 0.7668 0.7668 0.8184 0.8184 0.8411 0.8411 0.8990 0.8990 0.9747 0.9747 0.9998 0.9998 1.0786 1.0786 1.1179 1.1179 1.1530 1.1530 1.2055 1.2055 1.2427 1.2427 1.3245 1.3245 1.3459 1.3459 1.4951 1.4951 1.5284 1.5284 1.5683 1.5683 1.7078 1.7078 1.8202 1.8202 4.0650 4.0650 4.2004 4.2004 4.2698 4.2698 4.3034 4.3034 4.3956 4.3956 4.4868 4.4868 5.1127 5.1127 5.2121 5.2121 5.5920 5.5920 5.6698 5.6698 5.7932 5.7932 5.8775 5.8775 7.0665 7.0665 7.1354 7.1354 7.1907 7.1907 7.3364 7.3364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0052 0.3043 ( 23101 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8093 -13.8093 -13.7855 -13.7855 -12.2890 -12.2890 -12.2677 -12.2677 -12.2384 -12.2384 -12.1927 -12.1927 -12.0098 -12.0098 -11.9575 -11.9575 -11.7033 -11.7033 -11.6443 -11.6443 -11.6275 -11.6275 -11.5586 -11.5586 -11.3829 -11.3829 -11.3574 -11.3574 -11.3359 -11.3359 -11.3121 -11.3121 -11.2763 -11.2763 -11.2642 -11.2642 -7.9621 -7.9621 -7.9303 -7.9303 -2.9488 -2.9488 -2.8805 -2.8805 -2.6888 -2.6888 -2.6495 -2.6495 -2.3945 -2.3945 -2.3296 -2.3296 -1.6217 -1.6217 -1.5634 -1.5634 -1.5464 -1.5464 -1.4420 -1.4420 -1.3777 -1.3777 -1.2343 -1.2343 -1.1856 -1.1856 -1.1210 -1.1210 -1.0361 -1.0361 -0.8966 -0.8966 -0.8128 -0.8128 -0.7281 -0.7281 -0.5634 -0.5634 -0.4579 -0.4579 -0.3909 -0.3909 -0.3716 -0.3716 -0.2465 -0.2465 -0.1820 -0.1820 -0.1502 -0.1502 -0.0076 -0.0076 0.0098 0.0098 0.0404 0.0404 0.1515 0.1515 0.3111 0.3111 0.3962 0.3962 0.4761 0.4761 0.5346 0.5346 0.5998 0.5998 0.6171 0.6171 0.7505 0.7505 0.7696 0.7696 0.8002 0.8002 0.8356 0.8356 0.8883 0.8883 0.9681 0.9681 0.9946 0.9946 1.0432 1.0432 1.0962 1.0962 1.1658 1.1658 1.1938 1.1938 1.2398 1.2398 1.3012 1.3012 1.4482 1.4482 1.4887 1.4887 1.5269 1.5269 1.5720 1.5720 1.6267 1.6267 1.8577 1.8577 4.0964 4.0964 4.1905 4.1905 4.2381 4.2381 4.3174 4.3174 4.3948 4.3948 4.4688 4.4688 5.1363 5.1363 5.1889 5.1889 5.5968 5.5968 5.6701 5.6701 5.7996 5.7996 5.8775 5.8775 7.0246 7.0246 7.0964 7.0964 7.2452 7.2452 7.3739 7.3739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0052-0.1096 ( 23091 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8136 -13.8136 -13.7816 -13.7816 -12.2864 -12.2864 -12.2553 -12.2553 -12.2263 -12.2263 -12.2100 -12.2100 -12.0195 -12.0195 -11.9576 -11.9576 -11.7049 -11.7049 -11.6447 -11.6447 -11.6258 -11.6258 -11.5604 -11.5604 -11.4089 -11.4089 -11.3522 -11.3522 -11.3240 -11.3240 -11.3091 -11.3091 -11.2691 -11.2691 -11.2634 -11.2634 -7.9668 -7.9668 -7.9234 -7.9234 -2.9520 -2.9520 -2.8904 -2.8904 -2.6964 -2.6964 -2.6533 -2.6533 -2.4036 -2.4036 -2.3437 -2.3437 -1.6286 -1.6286 -1.5961 -1.5961 -1.5636 -1.5636 -1.4242 -1.4242 -1.3705 -1.3705 -1.2405 -1.2405 -1.1454 -1.1454 -1.0122 -1.0122 -0.9947 -0.9947 -0.9288 -0.9288 -0.7998 -0.7998 -0.7354 -0.7354 -0.5456 -0.5456 -0.4682 -0.4682 -0.3481 -0.3481 -0.3223 -0.3223 -0.2562 -0.2562 -0.2387 -0.2387 -0.1813 -0.1813 -0.0326 -0.0326 -0.0119 -0.0119 0.0421 0.0421 0.2203 0.2203 0.2410 0.2410 0.4002 0.4002 0.5084 0.5084 0.5605 0.5605 0.6089 0.6089 0.6272 0.6272 0.6937 0.6937 0.7336 0.7336 0.7853 0.7853 0.8309 0.8309 0.9065 0.9065 0.9431 0.9431 1.0133 1.0133 1.0328 1.0328 1.0897 1.0897 1.1160 1.1160 1.1667 1.1667 1.2475 1.2475 1.3339 1.3339 1.4061 1.4061 1.4932 1.4932 1.5107 1.5107 1.5869 1.5869 1.6689 1.6689 1.8480 1.8480 4.1326 4.1326 4.2154 4.2154 4.2612 4.2612 4.3016 4.3016 4.3929 4.3929 4.4673 4.4673 5.1247 5.1247 5.1893 5.1893 5.6212 5.6212 5.6426 5.6426 5.8062 5.8062 5.8771 5.8771 7.0317 7.0317 7.1364 7.1364 7.2436 7.2436 7.3317 7.3317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257 0.1643 ( 23096 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8059 -13.8059 -13.7885 -13.7885 -12.2866 -12.2866 -12.2643 -12.2643 -12.2350 -12.2350 -12.1889 -12.1889 -12.0200 -12.0200 -11.9724 -11.9724 -11.7023 -11.7023 -11.6374 -11.6374 -11.6244 -11.6244 -11.5618 -11.5618 -11.3808 -11.3808 -11.3624 -11.3624 -11.3462 -11.3462 -11.3003 -11.3003 -11.2734 -11.2734 -11.2618 -11.2618 -7.9586 -7.9586 -7.9320 -7.9320 -2.9489 -2.9489 -2.8848 -2.8848 -2.6965 -2.6965 -2.6472 -2.6472 -2.3804 -2.3804 -2.3188 -2.3188 -1.6289 -1.6289 -1.5220 -1.5220 -1.4777 -1.4777 -1.4255 -1.4255 -1.3730 -1.3730 -1.3561 -1.3561 -1.1489 -1.1489 -1.1122 -1.1122 -1.0386 -1.0386 -0.9292 -0.9292 -0.8216 -0.8216 -0.7473 -0.7473 -0.6590 -0.6590 -0.5126 -0.5126 -0.4820 -0.4820 -0.4084 -0.4084 -0.2754 -0.2754 -0.1925 -0.1925 -0.1042 -0.1042 0.0066 0.0066 0.0632 0.0632 0.1281 0.1281 0.2213 0.2213 0.2971 0.2971 0.4300 0.4300 0.4792 0.4792 0.5994 0.5994 0.6429 0.6429 0.6725 0.6725 0.6967 0.6967 0.7443 0.7443 0.8316 0.8316 0.8479 0.8479 0.8865 0.8865 0.9259 0.9259 0.9766 0.9766 1.0406 1.0406 1.0953 1.0953 1.1595 1.1595 1.2126 1.2126 1.2675 1.2675 1.3051 1.3051 1.3948 1.3948 1.4883 1.4883 1.5153 1.5153 1.5732 1.5732 1.6823 1.6823 1.7986 1.7986 4.1046 4.1046 4.1772 4.1772 4.2460 4.2460 4.3036 4.3036 4.4103 4.4103 4.4687 4.4687 5.1415 5.1415 5.1953 5.1953 5.6081 5.6081 5.6677 5.6677 5.7526 5.7526 5.8924 5.8924 7.0527 7.0527 7.1232 7.1232 7.1993 7.1993 7.3421 7.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257 0.3712 ( 23069 PWs) bands (ev): -53.3661 -53.3661 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8057 -13.8057 -13.7884 -13.7884 -12.2991 -12.2991 -12.2633 -12.2633 -12.2177 -12.2177 -12.1970 -12.1970 -12.0350 -12.0350 -11.9496 -11.9496 -11.7031 -11.7031 -11.6400 -11.6400 -11.6285 -11.6285 -11.5613 -11.5613 -11.4074 -11.4074 -11.3559 -11.3559 -11.3253 -11.3253 -11.2984 -11.2984 -11.2783 -11.2783 -11.2574 -11.2574 -7.9680 -7.9680 -7.9239 -7.9239 -2.9515 -2.9515 -2.8860 -2.8860 -2.6975 -2.6975 -2.6504 -2.6504 -2.3798 -2.3798 -2.3083 -2.3083 -1.5913 -1.5913 -1.5569 -1.5569 -1.5130 -1.5130 -1.4464 -1.4464 -1.4108 -1.4108 -1.3504 -1.3504 -1.1155 -1.1155 -1.0809 -1.0809 -1.0400 -1.0400 -0.9801 -0.9801 -0.8025 -0.8025 -0.7683 -0.7683 -0.5908 -0.5908 -0.4781 -0.4781 -0.3794 -0.3794 -0.3489 -0.3489 -0.2615 -0.2615 -0.2206 -0.2206 -0.1271 -0.1271 -0.0412 -0.0412 0.0114 0.0114 0.0941 0.0941 0.2237 0.2237 0.2987 0.2987 0.4103 0.4103 0.5040 0.5040 0.5509 0.5509 0.6226 0.6226 0.6423 0.6423 0.6993 0.6993 0.7712 0.7712 0.8205 0.8205 0.8556 0.8556 0.9105 0.9105 0.9543 0.9543 0.9844 0.9844 1.0311 1.0311 1.1096 1.1096 1.1370 1.1370 1.2133 1.2133 1.2485 1.2485 1.2810 1.2810 1.4322 1.4322 1.4948 1.4948 1.5294 1.5294 1.5579 1.5579 1.6450 1.6450 1.8262 1.8262 4.1196 4.1196 4.2035 4.2035 4.2313 4.2313 4.2833 4.2833 4.4156 4.4156 4.4574 4.4574 5.1571 5.1571 5.1818 5.1818 5.6165 5.6165 5.6584 5.6584 5.7592 5.7592 5.8860 5.8860 7.0072 7.0072 7.1477 7.1477 7.2104 7.2104 7.3561 7.3561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2257-0.0427 ( 23087 PWs) bands (ev): -53.3661 -53.3661 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8130 -13.8130 -13.7812 -13.7812 -12.3018 -12.3018 -12.2531 -12.2531 -12.2182 -12.2182 -12.1906 -12.1906 -12.0385 -12.0385 -11.9630 -11.9630 -11.7024 -11.7024 -11.6387 -11.6387 -11.6202 -11.6202 -11.5720 -11.5720 -11.4113 -11.4113 -11.3519 -11.3519 -11.3301 -11.3301 -11.3128 -11.3128 -11.2612 -11.2612 -11.2516 -11.2516 -7.9784 -7.9784 -7.9111 -7.9111 -2.9535 -2.9535 -2.8905 -2.8905 -2.7150 -2.7150 -2.6556 -2.6556 -2.3808 -2.3808 -2.3290 -2.3290 -1.6301 -1.6301 -1.5692 -1.5692 -1.4775 -1.4775 -1.4358 -1.4358 -1.4166 -1.4166 -1.3373 -1.3373 -1.1427 -1.1427 -1.0513 -1.0513 -0.9753 -0.9753 -0.9225 -0.9225 -0.8426 -0.8426 -0.7070 -0.7070 -0.5153 -0.5153 -0.4309 -0.4309 -0.3913 -0.3913 -0.3483 -0.3483 -0.3345 -0.3345 -0.2326 -0.2326 -0.2022 -0.2022 -0.0383 -0.0383 0.0224 0.0224 0.0541 0.0541 0.2919 0.2919 0.3116 0.3116 0.3951 0.3951 0.4838 0.4838 0.5179 0.5179 0.6038 0.6038 0.6252 0.6252 0.6808 0.6808 0.7669 0.7669 0.8095 0.8095 0.8322 0.8322 0.9011 0.9011 0.9572 0.9572 1.0012 1.0012 1.0253 1.0253 1.1199 1.1199 1.1743 1.1743 1.1977 1.1977 1.2385 1.2385 1.2883 1.2883 1.3993 1.3993 1.5038 1.5038 1.5385 1.5385 1.5756 1.5756 1.6506 1.6506 1.8042 1.8042 4.1392 4.1392 4.1836 4.1836 4.2473 4.2473 4.3265 4.3265 4.4133 4.4133 4.4475 4.4475 5.1393 5.1393 5.2013 5.2013 5.6247 5.6247 5.6662 5.6662 5.7469 5.7469 5.8851 5.8851 7.0381 7.0381 7.0914 7.0914 7.2751 7.2751 7.3172 7.3172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2361 0.0305 ( 23087 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8102 -13.8102 -13.7839 -13.7839 -12.2930 -12.2930 -12.2566 -12.2566 -12.2226 -12.2226 -12.1873 -12.1873 -12.0498 -12.0498 -11.9623 -11.9623 -11.7072 -11.7072 -11.6427 -11.6427 -11.6186 -11.6186 -11.5599 -11.5599 -11.4018 -11.4018 -11.3560 -11.3560 -11.3261 -11.3261 -11.2971 -11.2971 -11.2768 -11.2768 -11.2592 -11.2592 -7.9686 -7.9686 -7.9220 -7.9220 -2.9518 -2.9518 -2.9000 -2.9000 -2.7080 -2.7080 -2.6510 -2.6510 -2.3943 -2.3943 -2.3665 -2.3665 -1.6296 -1.6296 -1.4981 -1.4981 -1.4831 -1.4831 -1.4430 -1.4430 -1.3726 -1.3726 -1.2838 -1.2838 -1.1535 -1.1535 -1.0509 -1.0509 -1.0097 -1.0097 -0.8932 -0.8932 -0.8034 -0.8034 -0.7293 -0.7293 -0.6547 -0.6547 -0.5185 -0.5185 -0.3796 -0.3796 -0.3612 -0.3612 -0.3228 -0.3228 -0.1983 -0.1983 -0.1544 -0.1544 -0.0673 -0.0673 -0.0055 -0.0055 0.1543 0.1543 0.2356 0.2356 0.3404 0.3404 0.4129 0.4129 0.4844 0.4844 0.5301 0.5301 0.5652 0.5652 0.6522 0.6522 0.7029 0.7029 0.7622 0.7622 0.8009 0.8009 0.8495 0.8495 0.9060 0.9060 0.9627 0.9627 1.0257 1.0257 1.0546 1.0546 1.1032 1.1032 1.1544 1.1544 1.1903 1.1903 1.2405 1.2405 1.2783 1.2783 1.3386 1.3386 1.4950 1.4950 1.5246 1.5246 1.5745 1.5745 1.6890 1.6890 1.7909 1.7909 4.1454 4.1454 4.1775 4.1775 4.2530 4.2530 4.3076 4.3076 4.4333 4.4333 4.4642 4.4642 5.1229 5.1229 5.1935 5.1935 5.5965 5.5965 5.6467 5.6467 5.7802 5.7802 5.8830 5.8830 7.0780 7.0780 7.1265 7.1265 7.2394 7.2394 7.3103 7.3103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2361 0.2374 ( 23092 PWs) bands (ev): -53.3661 -53.3661 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8122 -13.8122 -13.7814 -13.7814 -12.3090 -12.3090 -12.2520 -12.2520 -12.2213 -12.2213 -12.1785 -12.1785 -12.0536 -12.0536 -11.9554 -11.9554 -11.7061 -11.7061 -11.6444 -11.6444 -11.6158 -11.6158 -11.5686 -11.5686 -11.3999 -11.3999 -11.3546 -11.3546 -11.3284 -11.3284 -11.3066 -11.3066 -11.2712 -11.2712 -11.2515 -11.2515 -7.9818 -7.9818 -7.9100 -7.9100 -2.9538 -2.9538 -2.8946 -2.8946 -2.7180 -2.7180 -2.6542 -2.6542 -2.3936 -2.3936 -2.3568 -2.3568 -1.6326 -1.6326 -1.5599 -1.5599 -1.4888 -1.4888 -1.4731 -1.4731 -1.3240 -1.3240 -1.2552 -1.2552 -1.1408 -1.1408 -1.1089 -1.1089 -0.9671 -0.9671 -0.8934 -0.8934 -0.7848 -0.7848 -0.7159 -0.7159 -0.6228 -0.6228 -0.5090 -0.5090 -0.4116 -0.4116 -0.3288 -0.3288 -0.2142 -0.2142 -0.1974 -0.1974 -0.1420 -0.1420 -0.1258 -0.1258 0.0140 0.0140 0.0956 0.0956 0.2155 0.2155 0.3254 0.3254 0.3734 0.3734 0.4332 0.4332 0.5023 0.5023 0.6015 0.6015 0.6493 0.6493 0.7392 0.7392 0.7785 0.7785 0.7993 0.7993 0.8704 0.8704 0.9009 0.9009 0.9407 0.9407 0.9824 0.9824 1.0213 1.0213 1.0730 1.0730 1.1697 1.1697 1.2112 1.2112 1.2598 1.2598 1.2964 1.2964 1.3924 1.3924 1.5110 1.5110 1.5323 1.5323 1.5746 1.5746 1.6263 1.6263 1.8119 1.8119 4.1038 4.1038 4.2184 4.2184 4.2475 4.2475 4.3268 4.3268 4.3987 4.3987 4.4649 4.4649 5.1312 5.1312 5.2021 5.2021 5.6121 5.6121 5.6437 5.6437 5.7787 5.7787 5.8675 5.8675 7.0418 7.0418 7.0899 7.0899 7.2891 7.2891 7.3421 7.3421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2361-0.1765 ( 23107 PWs) bands (ev): -53.3662 -53.3662 -53.3661 -53.3661 -30.8921 -30.8921 -30.8921 -30.8921 -28.7948 -28.7948 -28.7948 -28.7948 -28.7793 -28.7793 -28.7792 -28.7792 -13.8025 -13.8025 -13.7921 -13.7921 -12.2837 -12.2837 -12.2557 -12.2557 -12.2284 -12.2284 -12.1790 -12.1790 -12.0467 -12.0467 -11.9825 -11.9825 -11.7058 -11.7058 -11.6411 -11.6411 -11.6226 -11.6226 -11.5611 -11.5611 -11.3881 -11.3881 -11.3659 -11.3659 -11.3365 -11.3365 -11.3073 -11.3073 -11.2630 -11.2630 -11.2491 -11.2491 -7.9601 -7.9601 -7.9291 -7.9291 -2.9618 -2.9618 -2.8989 -2.8989 -2.7305 -2.7305 -2.6543 -2.6543 -2.3965 -2.3965 -2.3730 -2.3730 -1.6665 -1.6665 -1.5713 -1.5713 -1.5192 -1.5192 -1.4167 -1.4167 -1.3231 -1.3231 -1.2346 -1.2346 -1.0852 -1.0852 -1.0539 -1.0539 -0.9879 -0.9879 -0.8228 -0.8228 -0.7977 -0.7977 -0.7576 -0.7576 -0.5359 -0.5359 -0.5081 -0.5081 -0.4461 -0.4461 -0.3098 -0.3098 -0.2907 -0.2907 -0.2158 -0.2158 -0.1957 -0.1957 -0.0632 -0.0632 -0.0111 -0.0111 0.0813 0.0813 0.1939 0.1939 0.2985 0.2985 0.4232 0.4232 0.4838 0.4838 0.5314 0.5314 0.6056 0.6056 0.6656 0.6656 0.7083 0.7083 0.7460 0.7460 0.8101 0.8101 0.8382 0.8382 0.8565 0.8565 0.9601 0.9601 1.0062 1.0062 1.0414 1.0414 1.0803 1.0803 1.1622 1.1622 1.2019 1.2019 1.2274 1.2274 1.2682 1.2682 1.3907 1.3907 1.4730 1.4730 1.5233 1.5233 1.5931 1.5931 1.6533 1.6533 1.7925 1.7925 4.1722 4.1722 4.2281 4.2281 4.2392 4.2392 4.3168 4.3168 4.4131 4.4131 4.4494 4.4494 5.1297 5.1297 5.1922 5.1922 5.6076 5.6076 5.6581 5.6581 5.7633 5.7633 5.8829 5.8829 7.0430 7.0430 7.0689 7.0689 7.3179 7.3179 7.3468 7.3468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.6014 ev ! total energy = -917.58857976 Ry Harris-Foulkes estimate = -917.58857976 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -324.16002203 Ry hartree contribution = 219.25075609 Ry xc contribution = -264.82589495 Ry ewald contribution = -547.85341888 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NbTeCl9.save init_run : 18.06s CPU 13.22s WALL ( 1 calls) electrons : 628.80s CPU 459.78s WALL ( 1 calls) Called by init_run: wfcinit : 14.74s CPU 10.74s WALL ( 1 calls) potinit : 0.48s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 452.01s CPU 366.01s WALL ( 14 calls) sum_band : 156.88s CPU 81.95s WALL ( 14 calls) v_of_rho : 0.84s CPU 0.43s WALL ( 15 calls) v_h : 0.05s CPU 0.02s WALL ( 15 calls) v_xc : 0.79s CPU 0.41s WALL ( 15 calls) newd : 18.28s CPU 10.72s WALL ( 15 calls) mix_rho : 1.02s CPU 0.56s WALL ( 14 calls) Called by c_bands: init_us_2 : 4.20s CPU 2.21s WALL ( 406 calls) cegterg : 396.30s CPU 337.30s WALL ( 196 calls) Called by sum_band: sum_band:bec : 18.16s CPU 9.20s WALL ( 196 calls) addusdens : 10.00s CPU 6.15s WALL ( 14 calls) Called by *egterg: h_psi : 265.95s CPU 208.48s WALL ( 637 calls) s_psi : 40.74s CPU 40.70s WALL ( 637 calls) g_psi : 0.66s CPU 0.67s WALL ( 427 calls) cdiaghg : 33.43s CPU 33.89s WALL ( 623 calls) cegterg:over : 21.75s CPU 21.72s WALL ( 427 calls) cegterg:upda : 15.22s CPU 15.26s WALL ( 427 calls) cegterg:last : 6.76s CPU 6.74s WALL ( 196 calls) cdiaghg:chol : 2.16s CPU 2.19s WALL ( 623 calls) cdiaghg:inve : 1.66s CPU 1.66s WALL ( 623 calls) cdiaghg:para : 3.19s CPU 3.19s WALL ( 1246 calls) Called by h_psi: h_psi:vloc : 190.69s CPU 133.56s WALL ( 637 calls) h_psi:vnl : 73.22s CPU 73.29s WALL ( 637 calls) add_vuspsi : 35.79s CPU 35.85s WALL ( 637 calls) General routines calbec : 78.63s CPU 58.46s WALL ( 833 calls) fft : 2.02s CPU 1.03s WALL ( 449 calls) ffts : 0.21s CPU 0.11s WALL ( 116 calls) fftw : 253.66s CPU 162.48s WALL ( 466076 calls) interpolate : 0.53s CPU 0.27s WALL ( 116 calls) Parallel routines fft_scatter : 73.68s CPU 56.13s WALL ( 466641 calls) PWSCF : 10m58.22s CPU 8m 9.09s WALL This run was terminated on: 19:32:53 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=