Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:40 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 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 204 169 44 10025 7518 1038 Max 205 170 45 10028 7554 1042 Sum 7371 6097 1619 360955 271339 37465 bravais-lattice index = 14 lattice parameter (alat) = 16.9853 a.u. unit-cell volume = 3663.1170 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 16.985324 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.430038 celldm(5)= -0.430038 celldm(6)= -0.139924 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.139924 0.990162 0.000000 ) a(3) = ( -0.430038 -0.495081 0.754958 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.141314 0.662288 ) b(2) = ( 0.000000 1.009935 0.662288 ) b(3) = ( 0.000000 0.000000 1.324577 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0699618 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4950812 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3774791 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.4415256), wk = 0.0740741 k( 3) = ( 0.0000000 0.3366451 0.2207628), wk = 0.1481481 k( 4) = ( 0.0000000 0.3366451 0.6622884), wk = 0.0740741 k( 5) = ( 0.3333333 0.0471046 0.2207628), wk = 0.1481481 k( 6) = ( 0.3333333 0.0471046 0.6622884), wk = 0.0740741 k( 7) = ( 0.3333333 0.3837497 0.4415256), wk = 0.1481481 k( 8) = ( 0.3333333 0.3837497 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2895406 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2895406 0.4415256), wk = 0.1481481 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -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 = 0.1481481 Dense grid: 360955 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 271339 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.87 Mb ( 1906, 202) NL pseudopotentials 9.54 Mb ( 953, 656) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.08 Mb ( 10027) G-vector shells 0.03 Mb ( 4465) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.50 Mb ( 1906, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 4.04 Mb ( 656, 2, 202) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 167.94915, renormalised to 168.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.2 total cpu time spent up to now is 79.9 secs total energy = -1114.27662998 Ry Harris-Foulkes estimate = -1114.75633598 Ry estimated scf accuracy < 0.80796604 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 4.4 total cpu time spent up to now is 119.7 secs total energy = -1114.17584562 Ry Harris-Foulkes estimate = -1114.87268651 Ry estimated scf accuracy < 1.58765016 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 3.0 total cpu time spent up to now is 154.7 secs total energy = -1114.53643054 Ry Harris-Foulkes estimate = -1114.58716697 Ry estimated scf accuracy < 0.13709674 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 2.2 total cpu time spent up to now is 186.1 secs total energy = -1114.55930836 Ry Harris-Foulkes estimate = -1114.56062534 Ry estimated scf accuracy < 0.00392888 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.34E-06, avg # of iterations = 8.1 total cpu time spent up to now is 233.9 secs total energy = -1114.56034163 Ry Harris-Foulkes estimate = -1114.56039577 Ry estimated scf accuracy < 0.00019397 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.3 total cpu time spent up to now is 267.3 secs total energy = -1114.56038863 Ry Harris-Foulkes estimate = -1114.56038894 Ry estimated scf accuracy < 0.00001105 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 302.8 secs total energy = -1114.56039251 Ry Harris-Foulkes estimate = -1114.56039279 Ry estimated scf accuracy < 0.00000163 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-10, avg # of iterations = 2.4 total cpu time spent up to now is 336.0 secs total energy = -1114.56039304 Ry Harris-Foulkes estimate = -1114.56039298 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 373.2 secs total energy = -1114.56039309 Ry Harris-Foulkes estimate = -1114.56039309 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 407.1 secs total energy = -1114.56039310 Ry Harris-Foulkes estimate = -1114.56039310 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 438.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33961 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5524 -19.5524 -19.5519 -19.5519 -19.5519 -19.5519 -19.5517 -19.5517 -19.3824 -19.3824 -19.3819 -19.3819 -19.3818 -19.3818 -19.3815 -19.3815 -19.3642 -19.3642 -19.3637 -19.3637 -19.3632 -19.3632 -19.3629 -19.3629 -19.3233 -19.3233 -19.3227 -19.3227 -19.3215 -19.3215 -19.3212 -19.3212 -19.1545 -19.1545 -19.1534 -19.1534 -19.1517 -19.1517 -19.1509 -19.1509 -19.1353 -19.1353 -19.1341 -19.1341 -19.1338 -19.1338 -19.1333 -19.1333 -12.2681 -12.2681 -12.0735 -12.0735 -12.0734 -12.0734 -12.0453 -12.0453 -10.1583 -10.1583 -9.9941 -9.9941 -9.9786 -9.9786 -9.9786 -9.9786 -7.8190 -7.8190 -7.6412 -7.6412 -7.6410 -7.6410 -7.5297 -7.5297 -6.0581 -6.0581 -5.6744 -5.6744 -5.6741 -5.6741 -5.3684 -5.3684 -2.3223 -2.3223 -1.7074 -1.7074 -1.6891 -1.6891 -1.6862 -1.6862 -1.5587 -1.5587 -1.2151 -1.2151 -1.1031 -1.1031 -1.0290 -1.0290 -1.0263 -1.0263 -0.5538 -0.5538 -0.3213 -0.3213 -0.3163 -0.3163 0.5017 0.5017 0.5893 0.5893 0.7329 0.7329 0.7345 0.7345 0.7357 0.7357 0.8453 0.8453 0.9619 0.9619 0.9686 0.9686 1.7885 1.7885 1.9452 1.9452 1.9509 1.9509 2.0589 2.0589 2.0876 2.0876 2.6318 2.6318 2.6476 2.6476 2.7376 2.7376 2.8356 2.8356 3.0316 3.0316 3.1873 3.1873 3.1912 3.1912 3.3895 3.3895 3.4108 3.4108 3.4283 3.4283 3.5680 3.5680 5.7120 5.7120 6.1054 6.1054 6.1891 6.1891 6.2734 6.2734 6.2862 6.2862 6.7166 6.7166 6.7171 6.7171 6.9925 6.9925 7.0958 7.0958 7.3061 7.3061 7.3763 7.3763 7.3878 7.3878 7.5991 7.5991 7.8014 7.8014 9.1893 9.1893 9.1947 9.1947 9.2032 9.2033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4415 ( 33902 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5522 -19.5521 -19.5520 -19.5520 -19.5519 -19.5519 -19.5518 -19.5517 -19.3824 -19.3823 -19.3821 -19.3819 -19.3817 -19.3816 -19.3815 -19.3813 -19.3643 -19.3641 -19.3639 -19.3633 -19.3633 -19.3630 -19.3630 -19.3629 -19.3234 -19.3228 -19.3228 -19.3227 -19.3217 -19.3215 -19.3213 -19.3213 -19.1543 -19.1541 -19.1537 -19.1536 -19.1516 -19.1514 -19.1511 -19.1511 -19.1350 -19.1350 -19.1342 -19.1342 -19.1338 -19.1337 -19.1335 -19.1333 -12.2122 -12.2122 -12.1141 -12.1141 -12.0770 -12.0770 -12.0631 -12.0630 -10.0911 -10.0911 -10.0271 -10.0270 -10.0103 -10.0103 -9.9885 -9.9885 -7.7887 -7.7885 -7.6726 -7.6725 -7.5864 -7.5863 -7.5590 -7.5588 -5.8678 -5.8676 -5.7334 -5.7331 -5.7149 -5.7149 -5.5103 -5.5098 -2.0950 -2.0923 -1.8639 -1.8625 -1.7966 -1.7943 -1.6975 -1.6966 -1.3660 -1.3586 -1.2291 -1.2139 -1.0553 -1.0514 -0.9973 -0.9812 -0.8664 -0.8591 -0.8242 -0.8138 -0.7001 -0.6898 -0.3915 -0.3773 0.6288 0.6303 0.6747 0.6782 0.7847 0.7878 0.7942 0.7955 0.8324 0.8356 0.8691 0.8699 0.9858 0.9936 1.0996 1.1064 1.6545 1.6609 1.6834 1.6869 1.9605 1.9606 2.0156 2.0190 2.2806 2.2893 2.4909 2.5129 2.6633 2.6740 2.7768 2.7809 2.9034 2.9336 3.1277 3.1447 3.1628 3.1744 3.2109 3.2126 3.2866 3.2908 3.3165 3.3262 3.4352 3.4501 3.5299 3.5407 5.6090 5.6101 5.9751 5.9756 6.2655 6.2660 6.3519 6.3566 6.4322 6.4332 6.6338 6.6351 6.6639 6.6641 6.9409 6.9438 6.9859 6.9899 7.4006 7.4091 7.4288 7.4315 7.5240 7.5300 7.9340 7.9350 8.3714 8.3749 8.7056 8.7077 8.9379 8.9384 9.0247 9.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 0.2208 ( 33933 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5523 -19.5522 -19.5520 -19.5519 -19.5519 -19.5519 -19.5518 -19.5517 -19.3824 -19.3823 -19.3821 -19.3819 -19.3818 -19.3815 -19.3815 -19.3814 -19.3643 -19.3642 -19.3638 -19.3633 -19.3632 -19.3631 -19.3630 -19.3629 -19.3234 -19.3230 -19.3228 -19.3227 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6.0370 6.1634 6.1648 6.2674 6.2750 6.4299 6.4364 6.6299 6.6351 6.8101 6.8112 6.8552 6.8609 7.0655 7.0684 7.3349 7.3422 7.4601 7.4679 7.5163 7.5234 7.9542 7.9599 8.2313 8.2315 8.8623 8.8668 9.0232 9.0260 9.0903 9.0942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3366 0.6623 ( 33921 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5521 -19.5521 -19.5520 -19.5519 -19.5519 -19.5519 -19.5518 -19.5518 -19.3824 -19.3823 -19.3821 -19.3818 -19.3818 -19.3816 -19.3815 -19.3814 -19.3642 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3.1413 3.1723 3.1896 3.2426 3.2448 3.3377 3.3424 3.4942 3.5044 3.5614 3.5663 5.7339 5.7359 5.9000 5.9030 6.2635 6.2666 6.3336 6.3349 6.4130 6.4137 6.6481 6.6499 6.6579 6.6599 6.8496 6.8511 7.0447 7.0483 7.3958 7.3970 7.4535 7.4565 7.5181 7.5208 8.3336 8.3382 8.6185 8.6194 8.6212 8.6215 8.8507 8.8552 9.0129 9.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0471 0.2208 ( 33933 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5522 -19.5522 -19.5520 -19.5519 -19.5519 -19.5519 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2.0422 2.2283 2.2434 2.4788 2.5029 2.6326 2.6375 2.8248 2.8318 2.8915 2.9129 3.0385 3.0542 3.1310 3.1322 3.1687 3.1726 3.3117 3.3133 3.3630 3.3651 3.4181 3.4217 3.5940 3.5971 5.6750 5.6785 6.0350 6.0370 6.1634 6.1648 6.2674 6.2750 6.4299 6.4364 6.6299 6.6351 6.8101 6.8112 6.8552 6.8609 7.0655 7.0684 7.3349 7.3422 7.4601 7.4679 7.5163 7.5234 7.9542 7.9599 8.2313 8.2315 8.8623 8.8668 9.0232 9.0260 9.0903 9.0943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0471 0.6623 ( 33921 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 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0.8800 0.8814 0.9220 0.9225 1.0273 1.0316 1.1345 1.1350 1.6570 1.6624 1.6984 1.7090 1.9342 1.9365 2.0084 2.0155 2.4131 2.4163 2.4543 2.4581 2.5574 2.5609 2.7493 2.7579 2.9947 2.9993 3.0116 3.0175 3.1387 3.1413 3.1723 3.1896 3.2426 3.2448 3.3377 3.3424 3.4942 3.5044 3.5614 3.5663 5.7339 5.7359 5.9000 5.9030 6.2635 6.2666 6.3336 6.3349 6.4130 6.4137 6.6481 6.6499 6.6579 6.6598 6.8496 6.8511 7.0447 7.0484 7.3957 7.3970 7.4535 7.4565 7.5181 7.5208 8.3337 8.3382 8.6185 8.6194 8.6212 8.6215 8.8507 8.8552 9.0130 9.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3837 0.4415 ( 33921 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5521 -19.5521 -19.5520 -19.5519 -19.5519 -19.5519 -19.5518 -19.5518 -19.3824 -19.3823 -19.3821 -19.3818 -19.3818 -19.3816 -19.3815 -19.3814 -19.3642 -19.3641 -19.3638 -19.3634 -19.3633 -19.3631 -19.3630 -19.3629 -19.3231 -19.3231 -19.3229 -19.3227 -19.3216 -19.3215 -19.3214 -19.3214 -19.1541 -19.1541 -19.1538 -19.1537 -19.1514 -19.1514 -19.1512 -19.1512 -19.1348 -19.1348 -19.1345 -19.1344 -19.1337 -19.1336 -19.1335 -19.1334 -12.1825 -12.1825 -12.1364 -12.1364 -12.0795 -12.0795 -12.0695 -12.0695 -10.0787 -10.0787 -10.0404 -10.0403 -10.0016 -10.0016 -9.9984 -9.9984 -7.7444 -7.7442 -7.7043 -7.7042 -7.5919 -7.5919 -7.5601 -7.5599 -5.8389 -5.8389 -5.6926 -5.6926 -5.6637 -5.6636 -5.6389 -5.6387 -2.0039 -2.0027 -1.9116 -1.9110 -1.8562 -1.8562 -1.7642 -1.7637 -1.3137 -1.3111 -1.2425 -1.2330 -1.0751 -1.0669 -1.0167 -1.0018 -0.7921 -0.7915 -0.7781 -0.7778 -0.5974 -0.5952 -0.4665 -0.4583 0.5833 0.5847 0.6527 0.6581 0.7229 0.7236 0.7527 0.7531 0.8800 0.8814 0.9220 0.9225 1.0273 1.0315 1.1345 1.1350 1.6570 1.6624 1.6984 1.7090 1.9342 1.9365 2.0084 2.0155 2.4131 2.4163 2.4543 2.4581 2.5574 2.5609 2.7493 2.7579 2.9947 2.9994 3.0116 3.0175 3.1387 3.1413 3.1723 3.1896 3.2426 3.2448 3.3377 3.3424 3.4942 3.5044 3.5614 3.5663 5.7339 5.7359 5.9000 5.9030 6.2635 6.2666 6.3336 6.3349 6.4130 6.4137 6.6481 6.6499 6.6579 6.6599 6.8496 6.8511 7.0447 7.0484 7.3958 7.3970 7.4535 7.4565 7.5181 7.5208 8.3337 8.3382 8.6185 8.6193 8.6212 8.6215 8.8507 8.8552 9.0129 9.0145 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3837-0.0000 ( 33985 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5522 -19.5522 -19.5520 -19.5520 -19.5519 -19.5519 -19.5518 -19.5518 -19.3823 -19.3823 -19.3821 -19.3821 -19.3817 -19.3817 -19.3815 -19.3815 -19.3640 -19.3640 -19.3636 -19.3636 -19.3633 -19.3633 -19.3630 -19.3630 -19.3231 -19.3231 -19.3228 -19.3228 -19.3216 -19.3216 -19.3215 -19.3215 -19.1543 -19.1543 -19.1536 -19.1536 -19.1515 -19.1515 -19.1511 -19.1511 -19.1351 -19.1351 -19.1344 -19.1344 -19.1337 -19.1337 -19.1333 -19.1333 -12.2088 -12.2088 -12.0976 -12.0976 -12.0799 -12.0799 -12.0798 -12.0798 -10.1316 -10.1316 -10.0533 -10.0533 -9.9664 -9.9664 -9.9664 -9.9664 -7.7001 -7.7001 -7.6752 -7.6752 -7.6751 -7.6751 -7.5556 -7.5556 -5.9634 -5.9634 -5.6185 -5.6185 -5.6118 -5.6118 -5.6117 -5.6117 -2.2232 -2.2232 -1.9423 -1.9423 -1.8049 -1.8049 -1.8033 -1.8033 -1.3782 -1.3782 -1.1735 -1.1735 -1.0427 -1.0427 -1.0407 -1.0407 -0.7935 -0.7935 -0.5952 -0.5952 -0.2789 -0.2789 -0.2764 -0.2764 0.4014 0.4014 0.5299 0.5299 0.6618 0.6618 0.6789 0.6789 0.7561 0.7561 0.7589 0.7589 1.1296 1.1296 1.1346 1.1346 1.7229 1.7229 1.9119 1.9119 2.0016 2.0016 2.0105 2.0105 2.3837 2.3837 2.3987 2.3987 2.4109 2.4109 2.7766 2.7766 2.9202 2.9202 3.0738 3.0738 3.0844 3.0844 3.1028 3.1028 3.2106 3.2106 3.4745 3.4745 3.4899 3.4899 3.5813 3.5813 5.9134 5.9134 5.9821 5.9821 6.1617 6.1617 6.2324 6.2324 6.2384 6.2384 6.7486 6.7486 6.7546 6.7546 6.7892 6.7892 6.9876 6.9876 7.4760 7.4760 7.5966 7.5966 7.6027 7.6027 7.9156 7.9156 8.5942 8.5942 8.7798 8.7798 9.2303 9.2303 9.2339 9.2339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2895-0.0000 ( 33902 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5522 -19.5521 -19.5520 -19.5520 -19.5519 -19.5519 -19.5518 -19.5517 -19.3824 -19.3823 -19.3821 -19.3819 -19.3817 -19.3816 -19.3815 -19.3813 -19.3643 -19.3641 -19.3639 -19.3633 -19.3633 -19.3630 -19.3630 -19.3629 -19.3234 -19.3228 -19.3228 -19.3227 -19.3217 -19.3215 -19.3213 -19.3213 -19.1543 -19.1541 -19.1537 -19.1536 -19.1516 -19.1514 -19.1511 -19.1511 -19.1350 -19.1350 -19.1342 -19.1342 -19.1338 -19.1337 -19.1335 -19.1333 -12.2122 -12.2122 -12.1141 -12.1141 -12.0770 -12.0770 -12.0631 -12.0630 -10.0911 -10.0911 -10.0271 -10.0270 -10.0103 -10.0103 -9.9885 -9.9885 -7.7887 -7.7885 -7.6726 -7.6725 -7.5864 -7.5863 -7.5590 -7.5588 -5.8678 -5.8676 -5.7334 -5.7331 -5.7149 -5.7149 -5.5103 -5.5098 -2.0950 -2.0923 -1.8639 -1.8625 -1.7966 -1.7943 -1.6975 -1.6966 -1.3660 -1.3586 -1.2291 -1.2139 -1.0553 -1.0514 -0.9973 -0.9812 -0.8664 -0.8591 -0.8242 -0.8138 -0.7001 -0.6898 -0.3915 -0.3773 0.6288 0.6303 0.6747 0.6782 0.7847 0.7878 0.7942 0.7955 0.8324 0.8356 0.8691 0.8699 0.9858 0.9936 1.0996 1.1064 1.6545 1.6609 1.6834 1.6869 1.9605 1.9606 2.0156 2.0190 2.2806 2.2893 2.4909 2.5129 2.6633 2.6740 2.7768 2.7809 2.9034 2.9336 3.1277 3.1447 3.1628 3.1744 3.2109 3.2126 3.2866 3.2908 3.3165 3.3262 3.4352 3.4501 3.5299 3.5407 5.6090 5.6101 5.9751 5.9756 6.2655 6.2660 6.3519 6.3566 6.4322 6.4332 6.6338 6.6351 6.6639 6.6641 6.9409 6.9438 6.9859 6.9899 7.4006 7.4091 7.4288 7.4315 7.5240 7.5300 7.9340 7.9350 8.3714 8.3749 8.7056 8.7077 8.9379 8.9384 9.0247 9.0253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2895 0.4415 ( 33918 PWs) bands (ev): -47.5077 -47.5077 -47.5077 -47.5077 -47.5076 -47.5076 -47.5076 -47.5076 -47.2729 -47.2729 -47.2729 -47.2729 -47.2728 -47.2728 -47.2728 -47.2728 -19.5522 -19.5521 -19.5520 -19.5520 -19.5520 -19.5518 -19.5518 -19.5518 -19.3825 -19.3821 -19.3821 -19.3818 -19.3817 -19.3817 -19.3815 -19.3814 -19.3643 -19.3639 -19.3637 -19.3635 -19.3632 -19.3632 -19.3631 -19.3629 -19.3233 -19.3230 -19.3227 -19.3226 -19.3218 -19.3217 -19.3213 -19.3213 -19.1542 -19.1540 -19.1538 -19.1538 -19.1515 -19.1513 -19.1512 -19.1512 -19.1349 -19.1349 -19.1345 -19.1345 -19.1337 -19.1336 -19.1334 -19.1334 -12.1802 -12.1802 -12.1326 -12.1326 -12.0827 -12.0827 -12.0723 -12.0723 -10.0912 -10.0912 -10.0661 -10.0660 -9.9993 -9.9992 -9.9627 -9.9627 -7.7522 -7.7521 -7.6589 -7.6586 -7.6117 -7.6117 -7.5769 -7.5767 -5.8039 -5.8038 -5.7806 -5.7802 -5.7028 -5.7025 -5.5367 -5.5364 -2.0416 -2.0409 -1.9502 -1.9489 -1.9327 -1.9321 -1.7953 -1.7899 -1.2797 -1.2704 -1.2262 -1.2210 -1.1478 -1.1443 -0.9664 -0.9522 -0.7759 -0.7733 -0.5886 -0.5817 -0.5542 -0.5485 -0.3235 -0.3196 0.5076 0.5119 0.5587 0.5661 0.6284 0.6291 0.6645 0.6674 0.7290 0.7357 0.9374 0.9413 1.1073 1.1180 1.2579 1.2598 1.6196 1.6321 1.8114 1.8271 2.0335 2.0337 2.0402 2.0469 2.2119 2.2202 2.3194 2.3315 2.6407 2.6414 2.7506 2.7548 2.9546 2.9633 2.9836 2.9927 3.1087 3.1328 3.2117 3.2263 3.3553 3.3577 3.3935 3.3994 3.4463 3.4465 3.4952 3.5000 5.8003 5.8029 5.9419 5.9419 6.2165 6.2177 6.3893 6.3910 6.4031 6.4064 6.4549 6.4700 6.5810 6.5865 6.7939 6.7989 7.2729 7.2827 7.3394 7.3416 7.5383 7.5409 7.6341 7.6439 8.4081 8.4103 8.4390 8.4437 8.6992 8.7028 8.8761 8.8768 9.0366 9.0381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.9365 ev ! total energy = -1114.56039310 Ry Harris-Foulkes estimate = -1114.56039310 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -691.77330804 Ry hartree contribution = 400.71377774 Ry xc contribution = -200.23909620 Ry ewald contribution = -623.26176661 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaS2.save init_run : 16.31s CPU 11.39s WALL ( 1 calls) electrons : 589.13s CPU 425.70s WALL ( 1 calls) Called by init_run: wfcinit : 14.01s CPU 9.91s WALL ( 1 calls) potinit : 0.24s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 430.21s CPU 341.73s WALL ( 12 calls) sum_band : 146.66s CPU 76.60s WALL ( 12 calls) v_of_rho : 0.56s CPU 0.30s WALL ( 12 calls) v_h : 0.05s CPU 0.03s WALL ( 12 calls) v_xc : 0.52s CPU 0.27s WALL ( 12 calls) newd : 11.46s CPU 6.83s WALL ( 12 calls) mix_rho : 0.52s CPU 0.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.43s CPU 1.74s WALL ( 250 calls) cegterg : 390.02s CPU 320.86s WALL ( 120 calls) Called by sum_band: sum_band:bec : 8.70s CPU 4.44s WALL ( 120 calls) addusdens : 5.76s CPU 3.85s WALL ( 12 calls) Called by *egterg: h_psi : 272.94s CPU 203.93s WALL ( 527 calls) s_psi : 29.64s CPU 29.56s WALL ( 527 calls) g_psi : 0.68s CPU 0.71s WALL ( 397 calls) cdiaghg : 37.97s CPU 38.66s WALL ( 507 calls) cegterg:over : 19.09s CPU 19.01s WALL ( 397 calls) cegterg:upda : 17.30s CPU 17.70s WALL ( 397 calls) cegterg:last : 6.51s CPU 6.49s WALL ( 120 calls) cdiaghg:chol : 2.45s CPU 2.58s WALL ( 507 calls) cdiaghg:inve : 1.94s CPU 1.96s WALL ( 507 calls) cdiaghg:para : 3.64s CPU 3.71s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 219.15s CPU 150.32s WALL ( 527 calls) h_psi:vnl : 51.97s CPU 52.10s WALL ( 527 calls) add_vuspsi : 26.74s CPU 26.86s WALL ( 527 calls) General routines calbec : 54.64s CPU 40.22s WALL ( 647 calls) fft : 1.96s CPU 1.02s WALL ( 366 calls) ffts : 0.38s CPU 0.21s WALL ( 96 calls) fftw : 298.04s CPU 186.76s WALL ( 303064 calls) interpolate : 0.80s CPU 0.42s WALL ( 96 calls) Parallel routines fft_scatter : 61.27s CPU 47.87s WALL ( 303526 calls) PWSCF : 10m15.80s CPU 7m48.78s WALL This run was terminated on: 1:30:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=