Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:51:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 35 9 3315 2453 355 Max 44 36 10 3325 2473 370 Sum 3099 2531 703 239041 177263 26157 bravais-lattice index = 14 lattice parameter (alat) = 8.3526 a.u. unit-cell volume = 3712.8243 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.352589 celldm(2)= 2.289593 celldm(3)= 2.782805 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.289593 0.000000 ) a(3) = ( 0.000000 0.000000 2.782805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.436759 -0.000000 ) b(3) = ( 0.000000 0.000000 0.359350 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1447964 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3914027 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1197832), wk = 0.0370370 k( 3) = ( 0.0000000 0.1455863 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1455863 0.1197832), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1197832), wk = 0.0370370 k( 7) = ( 0.1666667 0.1455863 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1455863 0.1197832), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1197832), wk = 0.0370370 k( 11) = ( 0.3333333 0.1455863 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1455863 0.1197832), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1197832), wk = 0.0370370 k( 15) = ( -0.5000000 0.1455863 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1455863 0.1197832), wk = 0.0740741 k( 17) = ( -0.1666667 0.0000000 0.1197832), wk = 0.0370370 k( 18) = ( -0.1666667 -0.1455863 0.1197832), wk = 0.0740741 k( 19) = ( -0.3333333 0.0000000 0.1197832), wk = 0.0370370 k( 20) = ( -0.3333333 -0.1455863 0.1197832), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0370370 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 20) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 239041 G-vectors FFT dimensions: ( 45, 96, 120) Smooth grid: 177263 G-vectors FFT dimensions: ( 40, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 634, 124) NL pseudopotentials 1.47 Mb ( 317, 304) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3317) G-vector shells 0.01 Mb ( 1680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 634, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.15 Mb ( 304, 2, 124) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 103.99737, renormalised to 104.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.8 secs total energy = -437.77775628 Ry Harris-Foulkes estimate = -438.22287851 Ry estimated scf accuracy < 0.62975065 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 74.1 secs total energy = -437.84876876 Ry Harris-Foulkes estimate = -438.26410312 Ry estimated scf accuracy < 0.87312827 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 95.9 secs total energy = -438.04265304 Ry Harris-Foulkes estimate = -438.05690513 Ry estimated scf accuracy < 0.03027179 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 2.5 total cpu time spent up to now is 120.7 secs total energy = -438.04951293 Ry Harris-Foulkes estimate = -438.05242107 Ry estimated scf accuracy < 0.00619320 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 3.2 total cpu time spent up to now is 146.2 secs total energy = -438.05095795 Ry Harris-Foulkes estimate = -438.05123264 Ry estimated scf accuracy < 0.00066492 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 2.6 total cpu time spent up to now is 171.0 secs total energy = -438.05113302 Ry Harris-Foulkes estimate = -438.05113281 Ry estimated scf accuracy < 0.00003287 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 195.5 secs total energy = -438.05115230 Ry Harris-Foulkes estimate = -438.05114512 Ry estimated scf accuracy < 0.00000355 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 222.0 secs total energy = -438.05116101 Ry Harris-Foulkes estimate = -438.05115515 Ry estimated scf accuracy < 0.00000156 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 250.0 secs total energy = -438.05116838 Ry Harris-Foulkes estimate = -438.05116646 Ry estimated scf accuracy < 0.00000286 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.7 total cpu time spent up to now is 276.8 secs total energy = -438.05116808 Ry Harris-Foulkes estimate = -438.05117020 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-10, avg # of iterations = 3.0 negative rho (up, down): 8.878E-08 0.000E+00 total cpu time spent up to now is 309.9 secs total energy = -438.05117552 Ry Harris-Foulkes estimate = -438.05117555 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 3.0 negative rho (up, down): 1.862E-07 0.000E+00 total cpu time spent up to now is 341.3 secs total energy = -438.05117639 Ry Harris-Foulkes estimate = -438.05117634 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 372.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22225 PWs) bands (ev): -13.1906 -13.1906 -13.1075 -13.1075 -12.4091 -12.4091 -12.4018 -12.4018 -12.1538 -12.1538 -12.1389 -12.1389 -11.6614 -11.6614 -11.6441 -11.6441 -11.6099 -11.6099 -11.4632 -11.4632 -11.4181 -11.4181 -11.4034 -11.4034 -6.3260 -6.3260 -6.2937 -6.2937 -6.0228 -6.0228 -5.7611 -5.7611 -2.1948 -2.1948 -2.1505 -2.1505 -2.0580 -2.0580 -1.6778 -1.6778 -1.5841 -1.5841 -1.3922 -1.3922 -1.2952 -1.2952 -1.1726 -1.1726 -0.7039 -0.7039 -0.5494 -0.5494 -0.4937 -0.4937 -0.4716 -0.4716 -0.1935 -0.1935 0.0441 0.0441 0.1376 0.1376 0.1670 0.1670 0.2773 0.2773 0.3927 0.3927 0.5576 0.5576 0.6203 0.6203 0.7147 0.7147 0.8501 0.8501 0.8850 0.8850 0.9257 0.9257 1.0108 1.0108 1.0370 1.0370 1.1359 1.1359 1.1711 1.1711 1.2096 1.2096 1.4296 1.4296 1.4996 1.4996 1.6620 1.6620 1.7394 1.7394 1.8208 1.8208 1.8968 1.8968 1.9610 1.9610 4.8811 4.8811 5.0309 5.0309 5.2877 5.2877 5.4674 5.4674 5.5922 5.5922 5.6754 5.6754 5.7672 5.7672 5.9086 5.9086 6.0025 6.0025 6.0765 6.0765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1198 ( 22208 PWs) bands (ev): -13.1719 -13.1715 -13.1306 -13.1301 -12.3969 -12.3966 -12.3941 -12.3940 -12.1645 -12.1636 -12.1587 -12.1585 -11.6395 -11.6386 -11.6374 -11.6369 -11.5837 -11.5832 -11.5024 -11.5016 -11.4164 -11.4162 -11.4093 -11.4090 -6.3233 -6.3226 -6.3092 -6.3084 -5.9516 -5.9514 -5.8229 -5.8227 -2.2144 -2.2061 -2.1874 -2.1662 -1.9850 -1.9425 -1.8228 -1.7818 -1.4410 -1.4304 -1.3850 -1.3333 -1.3326 -1.3138 -1.2301 -1.2260 -0.7039 -0.6276 -0.6115 -0.5379 -0.4713 -0.4633 -0.4510 -0.4504 -0.2594 -0.1911 -0.1822 -0.0593 0.0615 0.1255 0.1546 0.1547 0.2989 0.3937 0.4098 0.4711 0.4729 0.5441 0.6042 0.6220 0.7863 0.7919 0.8311 0.8593 0.8944 0.9082 0.9206 0.9389 0.9654 0.9657 1.0153 1.0368 1.1564 1.1683 1.1937 1.1940 1.3209 1.3240 1.4261 1.4386 1.4528 1.5530 1.5738 1.6253 1.6685 1.7795 1.8056 1.8287 1.8757 1.9390 1.9571 1.9578 4.9118 4.9250 4.9899 4.9935 5.3297 5.4138 5.4145 5.4655 5.5566 5.5810 5.6306 5.6434 5.7509 5.7771 5.8097 5.8633 5.9174 5.9523 6.1122 6.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1456-0.0000 ( 22177 PWs) bands (ev): -13.1703 -13.1701 -13.1287 -13.1285 -12.3980 -12.3977 -12.3939 -12.3935 -12.1738 -12.1735 -12.1652 -12.1650 -11.6295 -11.6294 -11.6258 -11.6250 -11.5905 -11.5896 -11.5067 -11.5062 -11.4132 -11.4130 -11.4069 -11.4067 -6.3239 -6.3214 -6.3068 -6.3046 -5.9606 -5.9582 -5.8309 -5.8287 -2.1888 -2.1864 -2.1657 -2.1624 -1.9475 -1.9435 -1.7372 -1.7300 -1.6031 -1.5694 -1.5414 -1.5253 -1.2269 -1.2231 -1.1523 -1.1422 -0.6762 -0.6398 -0.5787 -0.5705 -0.4768 -0.4767 -0.4640 -0.4502 -0.1449 -0.1412 -0.0303 -0.0013 0.1414 0.1491 0.1895 0.2069 0.2344 0.3026 0.3432 0.3842 0.5625 0.5759 0.5917 0.6336 0.6389 0.6914 0.7704 0.8053 0.9211 0.9310 0.9682 0.9890 1.0104 1.0230 1.0673 1.0674 1.0863 1.1240 1.1400 1.1756 1.1982 1.3061 1.3853 1.4172 1.4779 1.4947 1.5988 1.6037 1.7003 1.7633 1.7758 1.8702 1.9292 1.9312 1.9656 1.9795 4.9742 5.0072 5.1008 5.1050 5.2676 5.2890 5.3161 5.4408 5.5985 5.6018 5.6517 5.6629 5.7774 5.7807 5.8431 5.8613 5.9078 5.9943 6.0095 6.0635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1456 0.1198 ( 22197 PWs) bands (ev): -13.1598 -13.1595 -13.1389 -13.1386 -12.4095 -12.4094 -12.3978 -12.3975 -12.1675 -12.1673 -12.1508 -12.1506 -11.6407 -11.6404 -11.6307 -11.6301 -11.5593 -11.5582 -11.5201 -11.5200 -11.4157 -11.4156 -11.4121 -11.4118 -6.3174 -6.3163 -6.3080 -6.3069 -5.9301 -5.9289 -5.8648 -5.8637 -2.1919 -2.1763 -2.1718 -2.1562 -1.9427 -1.9229 -1.8540 -1.8230 -1.4944 -1.4801 -1.4457 -1.4287 -1.2880 -1.2600 -1.2034 -1.1964 -0.6557 -0.6137 -0.6009 -0.5600 -0.4675 -0.4497 -0.4478 -0.4417 -0.2143 -0.1905 -0.1499 -0.1011 0.1108 0.1757 0.1931 0.2014 0.2947 0.3830 0.4335 0.4904 0.5033 0.5409 0.6123 0.6294 0.6759 0.6895 0.7259 0.7361 0.9278 0.9582 0.9631 0.9967 1.0064 1.0217 1.0437 1.0587 1.0911 1.1034 1.1150 1.1460 1.3482 1.3716 1.3968 1.4413 1.4836 1.5077 1.5697 1.6332 1.6980 1.7420 1.8182 1.8298 1.8613 1.9178 1.9358 1.9580 5.0293 5.0581 5.0901 5.0987 5.3177 5.3808 5.3983 5.4297 5.5253 5.5622 5.6632 5.6990 5.7205 5.7252 5.8082 5.8413 5.8957 5.9789 6.0112 6.0731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 22161 PWs) bands (ev): -13.1092 -13.1087 -13.0281 -13.0275 -12.3785 -12.3771 -12.3342 -12.3314 -12.1997 -12.1987 -12.1352 -12.1339 -11.6771 -11.6770 -11.6507 -11.6487 -11.6146 -11.6128 -11.4645 -11.4631 -11.4359 -11.4335 -11.4044 -11.4015 -6.3698 -6.3693 -6.2926 -6.2889 -6.0532 -6.0470 -5.8187 -5.8126 -2.3007 -2.2957 -2.1585 -2.1451 -2.1043 -2.0860 -1.7888 -1.7852 -1.7053 -1.6400 -1.4774 -1.4552 -1.4188 -1.3791 -1.3740 -1.3130 -1.0711 -1.0215 -0.9862 -0.9601 -0.8998 -0.8497 -0.7444 -0.6794 -0.1000 -0.0879 -0.0486 -0.0120 0.1512 0.1799 0.1928 0.2294 0.2603 0.2697 0.4600 0.4723 0.4930 0.5776 0.5849 0.6113 0.6475 0.6576 0.7145 0.7187 0.7599 0.7612 0.8725 0.8758 0.9297 0.9629 1.0922 1.0968 1.1407 1.2457 1.2637 1.3499 1.3604 1.3811 1.4899 1.5114 1.6033 1.6124 1.6859 1.7289 1.7358 1.8149 1.9203 1.9257 1.9642 2.0005 2.0499 2.0554 5.0763 5.1647 5.2240 5.2761 5.4079 5.4159 5.4379 5.4937 5.6008 5.6515 5.7349 5.7978 5.8160 5.8285 5.9149 5.9305 6.0052 6.0281 6.1996 6.3630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1198 ( 22189 PWs) bands (ev): -13.0909 -13.0902 -13.0506 -13.0498 -12.3587 -12.3568 -12.3341 -12.3315 -12.1977 -12.1974 -12.1637 -12.1625 -11.6668 -11.6658 -11.6539 -11.6526 -11.5745 -11.5731 -11.4995 -11.4986 -11.4271 -11.4260 -11.4132 -11.4120 -6.3559 -6.3546 -6.3193 -6.3166 -5.9881 -5.9822 -5.8732 -5.8672 -2.2858 -2.2728 -2.2264 -2.2023 -2.0289 -1.9884 -1.8974 -1.8657 -1.5799 -1.5421 -1.4720 -1.4363 -1.4050 -1.3862 -1.3796 -1.3339 -1.0621 -1.0206 -0.9645 -0.9579 -0.8912 -0.8490 -0.8270 -0.8005 -0.1699 -0.1374 -0.0503 0.0074 0.0936 0.1664 0.2063 0.2535 0.3028 0.3404 0.4034 0.4269 0.4819 0.5263 0.5902 0.6153 0.6344 0.6486 0.6759 0.7320 0.8002 0.8374 0.8998 0.9213 1.0265 1.0437 1.0574 1.1289 1.1457 1.2666 1.2953 1.3372 1.3754 1.4185 1.4489 1.5168 1.5748 1.5973 1.6322 1.6966 1.7760 1.8110 1.8988 1.9017 1.9732 2.0064 2.0293 2.0596 5.1070 5.1788 5.1938 5.2439 5.4088 5.4261 5.5295 5.5492 5.6156 5.6633 5.6795 5.7140 5.7751 5.8177 5.8501 5.9372 5.9840 6.1255 6.1330 6.2368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1456-0.0000 ( 22174 PWs) bands (ev): -13.0894 -13.0888 -13.0488 -13.0481 -12.3603 -12.3585 -12.3344 -12.3318 -12.2043 -12.2040 -12.1690 -12.1682 -11.6596 -11.6580 -11.6483 -11.6469 -11.5757 -11.5750 -11.4987 -11.4974 -11.4268 -11.4258 -11.4139 -11.4123 -6.3533 -6.3518 -6.3153 -6.3125 -5.9954 -5.9891 -5.8794 -5.8732 -2.2783 -2.2676 -2.2034 -2.1817 -2.0144 -2.0089 -1.8567 -1.8511 -1.6831 -1.6460 -1.6006 -1.5988 -1.3431 -1.3055 -1.2769 -1.2388 -1.1262 -1.0975 -1.0197 -0.9754 -0.8357 -0.7803 -0.7249 -0.6609 -0.1025 -0.0578 -0.0080 0.0323 0.0605 0.1520 0.1787 0.2430 0.2612 0.2654 0.3744 0.4030 0.5183 0.5278 0.5427 0.5793 0.6857 0.6970 0.7580 0.7956 0.8453 0.8862 0.9122 0.9229 0.9639 0.9869 1.0319 1.0585 1.1742 1.2337 1.2623 1.3075 1.3338 1.3481 1.4328 1.5295 1.5754 1.6163 1.6350 1.6773 1.7463 1.8496 1.8696 1.8965 1.9593 2.0177 2.0340 2.0564 5.1108 5.1996 5.2313 5.2845 5.3894 5.4172 5.4558 5.4792 5.6113 5.6358 5.6788 5.7270 5.8147 5.8428 5.9197 5.9433 6.0547 6.0961 6.1528 6.2939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1456 0.1198 ( 22182 PWs) bands (ev): -13.0791 -13.0785 -13.0587 -13.0581 -12.3656 -12.3638 -12.3483 -12.3460 -12.1866 -12.1861 -12.1634 -12.1632 -11.6614 -11.6596 -11.6542 -11.6527 -11.5521 -11.5513 -11.5143 -11.5134 -11.4257 -11.4253 -11.4192 -11.4183 -6.3424 -6.3406 -6.3229 -6.3204 -5.9687 -5.9625 -5.9103 -5.9042 -2.2582 -2.2445 -2.2154 -2.1977 -2.0007 -1.9842 -1.9266 -1.9076 -1.6272 -1.5993 -1.5695 -1.5437 -1.3670 -1.3351 -1.3116 -1.2900 -1.0491 -1.0233 -0.9719 -0.9316 -0.8763 -0.8479 -0.8044 -0.7827 -0.0957 -0.0681 -0.0051 0.0549 0.0960 0.1147 0.1757 0.1871 0.2903 0.3223 0.3580 0.4002 0.5165 0.5434 0.5556 0.5951 0.6720 0.6844 0.7546 0.7789 0.8172 0.8502 0.8911 0.9166 1.0051 1.0401 1.0769 1.1012 1.2147 1.2524 1.2983 1.3270 1.3645 1.4136 1.4447 1.4925 1.5298 1.5873 1.6144 1.6571 1.7749 1.8189 1.8565 1.8732 1.9556 1.9906 2.0193 2.0296 5.1732 5.2131 5.2660 5.3163 5.3821 5.4284 5.4917 5.5248 5.6297 5.6526 5.7118 5.7408 5.7889 5.8426 5.8774 5.9055 6.0096 6.0618 6.0915 6.1776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 22173 PWs) bands (ev): -12.8906 -12.8895 -12.8154 -12.8141 -12.3946 -12.3920 -12.3286 -12.3258 -12.1608 -12.1585 -12.0867 -12.0856 -11.7783 -11.7759 -11.7420 -11.7403 -11.5598 -11.5581 -11.4647 -11.4629 -11.4470 -11.4448 -11.4091 -11.4066 -6.3991 -6.3955 -6.2730 -6.2674 -6.1606 -6.1516 -5.9746 -5.9657 -2.4475 -2.4204 -2.2709 -2.2649 -2.2557 -2.1938 -2.0047 -1.9803 -1.9316 -1.8579 -1.7728 -1.7482 -1.6662 -1.6047 -1.5418 -1.5134 -1.4503 -1.4039 -1.3655 -1.3381 -1.2037 -1.1400 -0.8957 -0.8613 -0.2435 -0.2045 -0.1729 -0.1666 -0.0370 0.0643 0.1042 0.1046 0.1952 0.2023 0.2934 0.3252 0.3345 0.3700 0.4283 0.4583 0.5356 0.5753 0.6127 0.7213 0.7592 0.8473 0.9219 0.9315 0.9780 1.0250 1.1977 1.2299 1.2879 1.3377 1.3722 1.3974 1.4043 1.4755 1.5235 1.5628 1.5948 1.6121 1.6260 1.7115 1.8346 1.9100 1.9205 2.0184 2.1458 2.1517 2.2128 2.2406 5.2671 5.3035 5.3808 5.4131 5.4507 5.5771 5.6203 5.6418 5.8013 5.8033 5.8249 5.9435 5.9593 6.0294 6.1012 6.2135 6.2405 6.2830 6.3211 6.4586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1198 ( 22165 PWs) bands (ev): -12.8740 -12.8728 -12.8368 -12.8354 -12.3746 -12.3717 -12.3416 -12.3386 -12.1461 -12.1447 -12.1091 -12.1083 -11.7681 -11.7658 -11.7502 -11.7482 -11.5338 -11.5327 -11.4876 -11.4866 -11.4352 -11.4342 -11.4185 -11.4173 -6.3743 -6.3704 -6.3154 -6.3110 -6.1040 -6.0958 -6.0158 -6.0071 -2.4269 -2.4026 -2.3595 -2.3390 -2.1391 -2.1072 -2.0284 -2.0178 -1.8827 -1.8280 -1.7945 -1.7769 -1.6289 -1.6221 -1.5689 -1.5024 -1.3884 -1.3756 -1.3190 -1.2463 -1.2229 -1.1740 -1.0628 -1.0009 -0.2681 -0.2315 -0.1870 -0.1620 -0.0437 -0.0023 0.0839 0.1023 0.2348 0.2612 0.2986 0.3105 0.3626 0.3932 0.4462 0.4748 0.5804 0.6023 0.6409 0.6733 0.7914 0.8667 0.9193 0.9491 0.9786 1.0613 1.2157 1.2198 1.2667 1.3436 1.3703 1.4309 1.4385 1.4882 1.5145 1.5537 1.5663 1.5978 1.6126 1.6685 1.8390 1.8899 1.9149 1.9667 2.1626 2.1853 2.2023 2.2298 5.3233 5.3597 5.4038 5.4677 5.4932 5.5312 5.5720 5.6823 5.7146 5.7872 5.8925 5.9040 5.9904 6.0477 6.0951 6.1756 6.1922 6.2585 6.3339 6.4403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1456-0.0000 ( 22177 PWs) bands (ev): -12.8724 -12.8713 -12.8348 -12.8336 -12.3790 -12.3763 -12.3459 -12.3431 -12.1458 -12.1444 -12.1089 -12.1086 -11.7646 -11.7622 -11.7476 -11.7456 -11.5300 -11.5292 -11.4791 -11.4774 -11.4419 -11.4411 -11.4256 -11.4240 -6.3704 -6.3665 -6.3104 -6.3059 -6.1076 -6.0991 -6.0181 -6.0093 -2.4153 -2.3845 -2.3141 -2.2751 -2.2170 -2.1978 -2.0993 -2.0750 -1.8757 -1.8261 -1.8079 -1.7879 -1.6575 -1.6364 -1.6108 -1.5591 -1.3762 -1.3627 -1.3578 -1.3359 -1.0416 -0.9971 -0.8802 -0.8599 -0.2193 -0.1928 -0.1750 -0.1351 -0.0976 -0.0391 0.0092 0.0590 0.0965 0.1764 0.2393 0.2880 0.3353 0.3467 0.3550 0.3714 0.5603 0.6043 0.6933 0.7503 0.8649 0.9116 0.9622 1.0174 1.0271 1.0510 1.1512 1.1734 1.2873 1.3193 1.3734 1.4143 1.4559 1.4709 1.5441 1.5748 1.5800 1.6091 1.6270 1.6727 1.8451 1.9006 1.9695 2.0050 2.1793 2.2010 2.2174 2.2329 5.2322 5.2687 5.3097 5.3739 5.4629 5.5740 5.6250 5.6808 5.7294 5.8280 5.8707 5.8931 5.9745 5.9971 6.1031 6.1339 6.2100 6.3105 6.3753 6.4644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1456 0.1198 ( 22155 PWs) bands (ev): -12.8631 -12.8619 -12.8442 -12.8430 -12.3740 -12.3712 -12.3572 -12.3543 -12.1329 -12.1318 -12.1139 -12.1134 -11.7619 -11.7594 -11.7531 -11.7509 -11.5147 -11.5143 -11.4886 -11.4875 -11.4398 -11.4396 -11.4314 -11.4305 -6.3533 -6.3490 -6.3224 -6.3177 -6.0898 -6.0809 -6.0441 -6.0352 -2.3973 -2.3683 -2.3487 -2.3180 -2.1762 -2.1627 -2.1209 -2.1030 -1.8565 -1.8191 -1.7937 -1.7596 -1.6317 -1.6122 -1.5915 -1.5460 -1.3286 -1.3161 -1.3001 -1.2618 -1.1322 -1.1084 -1.0625 -1.0172 -0.2237 -0.1900 -0.1384 -0.1148 -0.0809 -0.0570 -0.0058 0.0187 0.1704 0.2145 0.2312 0.2813 0.3445 0.3879 0.3991 0.4256 0.6270 0.6454 0.6974 0.7369 0.8017 0.8524 0.8901 0.8995 1.0737 1.1297 1.2044 1.2768 1.2969 1.3341 1.3469 1.3948 1.4604 1.4847 1.5138 1.5370 1.5839 1.6051 1.6201 1.6463 1.8633 1.8924 1.9573 1.9756 2.1892 2.2077 2.2127 2.2248 5.2753 5.3194 5.3360 5.3889 5.4662 5.4961 5.6154 5.6380 5.7652 5.8380 5.8719 5.9624 6.0125 6.0653 6.0963 6.1425 6.1937 6.2449 6.3352 6.4169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 22142 PWs) bands (ev): -12.6120 -12.6120 -12.6103 -12.6103 -12.5464 -12.5464 -12.5443 -12.5443 -11.9552 -11.9552 -11.9525 -11.9525 -11.9127 -11.9127 -11.9115 -11.9115 -11.5021 -11.5021 -11.5006 -11.5006 -11.4211 -11.4211 -11.4189 -11.4189 -6.3163 -6.3163 -6.3091 -6.3091 -6.1612 -6.1612 -6.1533 -6.1533 -2.4517 -2.4517 -2.4211 -2.4211 -2.1878 -2.1878 -2.1296 -2.1296 -2.0192 -2.0192 -1.9725 -1.9725 -1.7307 -1.7307 -1.7170 -1.7170 -1.5040 -1.5040 -1.5033 -1.5033 -1.0271 -1.0271 -0.9968 -0.9968 -0.3332 -0.3332 -0.2955 -0.2955 0.0358 0.0358 0.0666 0.0666 0.1537 0.1537 0.2055 0.2055 0.3272 0.3272 0.3613 0.3613 0.5794 0.5794 0.6501 0.6501 0.8251 0.8251 0.8857 0.8857 1.1679 1.1679 1.1938 1.1938 1.2951 1.2951 1.3324 1.3324 1.3820 1.3820 1.4555 1.4555 1.5705 1.5705 1.6419 1.6419 2.0341 2.0341 2.0814 2.0814 2.1303 2.1303 2.1871 2.1871 5.3738 5.3738 5.4197 5.4197 5.5422 5.5422 5.7584 5.7584 5.9000 5.9000 5.9188 5.9188 6.0722 6.0722 6.1947 6.1947 6.3454 6.3454 6.4154 6.4154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1198 ( 22152 PWs) bands (ev): -12.6109 -12.6109 -12.6100 -12.6100 -12.5468 -12.5467 -12.5457 -12.5457 -11.9505 -11.9505 -11.9488 -11.9488 -11.9176 -11.9176 -11.9167 -11.9166 -11.4972 -11.4971 -11.4963 -11.4963 -11.4244 -11.4244 -11.4232 -11.4232 -6.2973 -6.2972 -6.2925 -6.2924 -6.1795 -6.1795 -6.1743 -6.1743 -2.4483 -2.4483 -2.4336 -2.4336 -2.1614 -2.1614 -2.1339 -2.1339 -2.0079 -2.0079 -1.9798 -1.9798 -1.7463 -1.7463 -1.7247 -1.7247 -1.4254 -1.4254 -1.3850 -1.3850 -1.1505 -1.1505 -1.1085 -1.1085 -0.3235 -0.3235 -0.2993 -0.2993 -0.0622 -0.0622 -0.0347 -0.0347 0.2771 0.2771 0.3123 0.3123 0.3538 0.3538 0.3956 0.3956 0.6129 0.6129 0.6439 0.6439 0.8315 0.8315 0.9015 0.9015 1.0538 1.0538 1.1767 1.1767 1.2914 1.2914 1.3210 1.3210 1.4254 1.4254 1.4794 1.4794 1.5663 1.5663 1.5839 1.5839 2.0590 2.0590 2.1000 2.1000 2.1398 2.1398 2.1766 2.1766 5.4370 5.4370 5.5007 5.5007 5.5535 5.5535 5.6914 5.6914 5.9003 5.9003 5.9567 5.9568 6.0693 6.0693 6.1634 6.1634 6.2990 6.2990 6.3990 6.3990 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 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-11.4343 -11.4327 -11.4327 -6.2954 -6.2954 -6.2906 -6.2906 -6.1775 -6.1775 -6.1723 -6.1723 -2.4103 -2.4103 -2.3753 -2.3753 -2.2819 -2.2819 -2.2388 -2.2388 -1.9677 -1.9677 -1.9199 -1.9199 -1.8084 -1.8084 -1.7618 -1.7618 -1.4481 -1.4481 -1.4333 -1.4333 -0.9641 -0.9641 -0.9367 -0.9367 -0.2934 -0.2934 -0.2532 -0.2532 -0.1325 -0.1325 -0.0614 -0.0614 0.1321 0.1321 0.1996 0.1996 0.2876 0.2876 0.3432 0.3432 0.5266 0.5267 0.5891 0.5891 0.9227 0.9227 0.9643 0.9643 1.1215 1.1215 1.1608 1.1608 1.3154 1.3155 1.3620 1.3620 1.4226 1.4226 1.4990 1.4991 1.5852 1.5852 1.6218 1.6218 2.0954 2.0954 2.1219 2.1219 2.1984 2.1984 2.2301 2.2301 5.3264 5.3264 5.3535 5.3536 5.5996 5.5996 5.7097 5.7097 5.8802 5.8802 5.9252 5.9252 6.1008 6.1008 6.1565 6.1565 6.2654 6.2654 6.3008 6.3008 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 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-1.3862 -1.3796 -1.3339 -1.0621 -1.0206 -0.9644 -0.9579 -0.8912 -0.8490 -0.8270 -0.8005 -0.1699 -0.1374 -0.0503 0.0074 0.0936 0.1664 0.2063 0.2535 0.3028 0.3404 0.4034 0.4269 0.4819 0.5263 0.5902 0.6153 0.6344 0.6486 0.6759 0.7320 0.8002 0.8374 0.8998 0.9213 1.0265 1.0437 1.0574 1.1289 1.1457 1.2666 1.2953 1.3372 1.3754 1.4185 1.4489 1.5168 1.5748 1.5973 1.6322 1.6966 1.7760 1.8110 1.8988 1.9017 1.9732 2.0064 2.0293 2.0596 5.1070 5.1788 5.1938 5.2439 5.4088 5.4261 5.5295 5.5492 5.6156 5.6633 5.6795 5.7140 5.7752 5.8177 5.8502 5.9372 5.9840 6.1255 6.1330 6.2368 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 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0.0549 0.0960 0.1147 0.1757 0.1871 0.2903 0.3223 0.3580 0.4002 0.5165 0.5434 0.5556 0.5951 0.6720 0.6844 0.7546 0.7789 0.8172 0.8502 0.8911 0.9166 1.0051 1.0401 1.0769 1.1012 1.2147 1.2524 1.2983 1.3270 1.3645 1.4136 1.4447 1.4925 1.5298 1.5873 1.6144 1.6571 1.7749 1.8189 1.8565 1.8732 1.9556 1.9906 2.0193 2.0296 5.1732 5.2130 5.2660 5.3163 5.3821 5.4284 5.4917 5.5248 5.6297 5.6526 5.7118 5.7408 5.7889 5.8426 5.8774 5.9055 6.0096 6.0618 6.0915 6.1777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1198 ( 22165 PWs) bands (ev): -12.8740 -12.8728 -12.8368 -12.8354 -12.3746 -12.3717 -12.3416 -12.3386 -12.1461 -12.1447 -12.1091 -12.1083 -11.7681 -11.7658 -11.7502 -11.7482 -11.5338 -11.5327 -11.4877 -11.4866 -11.4352 -11.4341 -11.4185 -11.4173 -6.3743 -6.3704 -6.3154 -6.3110 -6.1040 -6.0958 -6.0157 -6.0071 -2.4269 -2.4026 -2.3595 -2.3390 -2.1391 -2.1072 -2.0284 -2.0179 -1.8827 -1.8280 -1.7945 -1.7769 -1.6289 -1.6221 -1.5689 -1.5024 -1.3884 -1.3756 -1.3190 -1.2463 -1.2229 -1.1740 -1.0628 -1.0009 -0.2681 -0.2315 -0.1870 -0.1620 -0.0437 -0.0023 0.0839 0.1023 0.2348 0.2612 0.2986 0.3105 0.3626 0.3932 0.4462 0.4748 0.5804 0.6023 0.6409 0.6733 0.7915 0.8667 0.9193 0.9491 0.9786 1.0613 1.2157 1.2198 1.2667 1.3436 1.3703 1.4309 1.4385 1.4882 1.5145 1.5537 1.5663 1.5978 1.6126 1.6685 1.8390 1.8899 1.9149 1.9667 2.1626 2.1853 2.2024 2.2298 5.3233 5.3598 5.4038 5.4677 5.4932 5.5312 5.5720 5.6823 5.7146 5.7872 5.8925 5.9040 5.9904 6.0477 6.0951 6.1755 6.1922 6.2585 6.3339 6.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.1456 0.1198 ( 22155 PWs) bands (ev): -12.8631 -12.8619 -12.8442 -12.8430 -12.3740 -12.3712 -12.3572 -12.3543 -12.1329 -12.1318 -12.1139 -12.1134 -11.7619 -11.7594 -11.7531 -11.7509 -11.5146 -11.5143 -11.4886 -11.4875 -11.4398 -11.4396 -11.4314 -11.4305 -6.3533 -6.3490 -6.3223 -6.3176 -6.0898 -6.0809 -6.0440 -6.0351 -2.3973 -2.3683 -2.3487 -2.3180 -2.1762 -2.1627 -2.1209 -2.1030 -1.8565 -1.8191 -1.7937 -1.7596 -1.6317 -1.6122 -1.5915 -1.5460 -1.3286 -1.3161 -1.3001 -1.2618 -1.1322 -1.1084 -1.0625 -1.0172 -0.2238 -0.1900 -0.1384 -0.1148 -0.0809 -0.0570 -0.0058 0.0187 0.1704 0.2145 0.2312 0.2813 0.3445 0.3879 0.3991 0.4256 0.6270 0.6454 0.6974 0.7369 0.8017 0.8525 0.8901 0.8995 1.0737 1.1297 1.2044 1.2768 1.2969 1.3341 1.3469 1.3948 1.4604 1.4847 1.5138 1.5370 1.5839 1.6051 1.6201 1.6463 1.8633 1.8924 1.9573 1.9756 2.1892 2.2077 2.2127 2.2248 5.2753 5.3194 5.3360 5.3889 5.4662 5.4961 5.6154 5.6380 5.7652 5.8380 5.8719 5.9624 6.0124 6.0653 6.0963 6.1425 6.1937 6.2449 6.3352 6.4169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0279 ev ! total energy = -438.05117657 Ry Harris-Foulkes estimate = -438.05117653 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.43653664 Ry hartree contribution = 80.33881216 Ry xc contribution = -153.51818579 Ry ewald contribution = -285.43526630 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SbBr3.save init_run : 14.96s CPU 9.20s WALL ( 1 calls) electrons : 512.20s CPU 361.67s WALL ( 1 calls) Called by init_run: wfcinit : 13.53s CPU 8.34s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 403.86s CPU 305.53s WALL ( 14 calls) sum_band : 102.93s CPU 53.09s WALL ( 14 calls) v_of_rho : 0.42s CPU 0.22s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.40s CPU 0.20s WALL ( 14 calls) newd : 4.45s CPU 2.52s WALL ( 14 calls) mix_rho : 0.50s CPU 0.26s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.08s CPU 0.56s WALL ( 580 calls) cegterg : 392.11s CPU 299.42s WALL ( 280 calls) Called by sum_band: sum_band:bec : 5.90s CPU 2.99s WALL ( 280 calls) addusdens : 1.79s CPU 1.18s WALL ( 14 calls) Called by *egterg: h_psi : 294.39s CPU 205.79s WALL ( 1020 calls) s_psi : 12.69s CPU 10.63s WALL ( 1020 calls) g_psi : 0.28s CPU 0.26s WALL ( 720 calls) cdiaghg : 59.31s CPU 57.54s WALL ( 980 calls) cegterg:over : 12.68s CPU 12.65s WALL ( 720 calls) cegterg:upda : 9.06s CPU 8.28s WALL ( 720 calls) cegterg:last : 3.20s CPU 3.15s WALL ( 280 calls) cdiaghg:chol : 1.90s CPU 1.84s WALL ( 980 calls) cdiaghg:inve : 1.42s CPU 1.37s WALL ( 980 calls) cdiaghg:para : 3.55s CPU 3.52s WALL ( 1960 calls) Called by h_psi: h_psi:vloc : 267.05s CPU 184.05s WALL ( 1020 calls) h_psi:vnl : 26.88s CPU 21.39s WALL ( 1020 calls) add_vuspsi : 12.66s CPU 10.04s WALL ( 1020 calls) General routines calbec : 23.88s CPU 16.25s WALL ( 1300 calls) fft : 1.72s CPU 0.92s WALL ( 428 calls) ffts : 0.26s CPU 0.14s WALL ( 112 calls) fftw : 340.00s CPU 220.43s WALL ( 466968 calls) interpolate : 0.54s CPU 0.29s WALL ( 112 calls) Parallel routines fft_scatter : 244.85s CPU 169.24s WALL ( 467508 calls) PWSCF : 9m 6.68s CPU 6m34.12s WALL This run was terminated on: 21:58:31 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=