Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 8 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 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 50 44 12 1692 1387 205 Max 51 45 13 1695 1410 209 Sum 3629 3195 885 121897 100509 14845 bravais-lattice index = 14 lattice parameter (alat) = 20.6736 a.u. unit-cell volume = 2941.5461 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 20.673602 celldm(2)= 0.585923 celldm(3)= 0.611517 celldm(4)= 0.369747 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 0.585923 0.000000 ) a(3) = ( 0.000000 0.226107 0.568181 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.706708 -0.679182 ) b(3) = ( 0.000000 0.000000 1.760003 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) P 5.00 30.97380 P( 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.4400009), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.8800017), wk = 0.0208333 k( 4) = ( 0.0000000 0.4266771 -0.1697954), wk = 0.0416667 k( 5) = ( 0.0000000 0.4266771 0.2702054), wk = 0.0416667 k( 6) = ( 0.0000000 0.4266771 -1.0497972), wk = 0.0416667 k( 7) = ( 0.0000000 0.4266771 -0.6097963), wk = 0.0416667 k( 8) = ( 0.0000000 -0.8533541 0.3395909), wk = 0.0208333 k( 9) = ( 0.0000000 -0.8533541 0.7795917), wk = 0.0416667 k( 10) = ( 0.0000000 -0.8533541 -0.5404109), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.4400009), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.8800017), wk = 0.0416667 k( 14) = ( 0.3333333 0.4266771 -0.1697954), wk = 0.0833333 k( 15) = ( 0.3333333 0.4266771 0.2702054), wk = 0.0833333 k( 16) = ( 0.3333333 0.4266771 -1.0497972), wk = 0.0833333 k( 17) = ( 0.3333333 0.4266771 -0.6097963), wk = 0.0833333 k( 18) = ( 0.3333333 -0.8533541 0.3395909), wk = 0.0416667 k( 19) = ( 0.3333333 -0.8533541 0.7795917), wk = 0.0833333 k( 20) = ( 0.3333333 -0.8533541 -0.5404109), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 121897 G-vectors FFT dimensions: ( 90, 54, 60) Smooth grid: 100509 G-vectors FFT dimensions: ( 90, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 358, 120) NL pseudopotentials 1.67 Mb ( 179, 612) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1693) G-vector shells 0.01 Mb ( 1680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.62 Mb ( 358, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 2.24 Mb ( 612, 2, 120) Arrays for rho mixing 0.59 Mb ( 4860, 8) Initial potential from superposition of free atoms starting charge 99.99841, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 1.8 total cpu time spent up to now is 54.9 secs total energy = -321.77964650 Ry Harris-Foulkes estimate = -321.99403200 Ry estimated scf accuracy < 0.45868731 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.1 secs total energy = -321.80499972 Ry Harris-Foulkes estimate = -321.94301786 Ry estimated scf accuracy < 0.24424265 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 3.3 total cpu time spent up to now is 100.5 secs total energy = -321.86918841 Ry Harris-Foulkes estimate = -321.89873116 Ry estimated scf accuracy < 0.06517146 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 4.3 total cpu time spent up to now is 123.9 secs total energy = -321.88207423 Ry Harris-Foulkes estimate = -321.88524628 Ry estimated scf accuracy < 0.00616303 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 6.6 total cpu time spent up to now is 151.9 secs total energy = -321.88373265 Ry Harris-Foulkes estimate = -321.88410194 Ry estimated scf accuracy < 0.00073356 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 2.9 total cpu time spent up to now is 172.7 secs total energy = -321.88392683 Ry Harris-Foulkes estimate = -321.88396373 Ry estimated scf accuracy < 0.00007805 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 2.2 total cpu time spent up to now is 192.3 secs total energy = -321.88394770 Ry Harris-Foulkes estimate = -321.88395024 Ry estimated scf accuracy < 0.00000573 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.8 total cpu time spent up to now is 212.1 secs total energy = -321.88394944 Ry Harris-Foulkes estimate = -321.88394974 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-10, avg # of iterations = 2.9 total cpu time spent up to now is 232.2 secs total energy = -321.88394968 Ry Harris-Foulkes estimate = -321.88394969 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 253.1 secs total energy = -321.88394970 Ry Harris-Foulkes estimate = -321.88394971 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.0 total cpu time spent up to now is 274.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12533 PWs) bands (ev): -12.4729 -12.4729 -12.3595 -12.3595 -10.8429 -10.8429 -10.8112 -10.8112 -10.3961 -10.3961 -10.1635 -10.1635 -9.7702 -9.7702 -9.7624 -9.7624 -8.8962 -8.8962 -8.8324 -8.8324 -7.4314 -7.4314 -7.3827 -7.3827 -5.8211 -5.8211 -5.6487 -5.6487 -5.2559 -5.2559 -5.0395 -5.0395 -3.8946 -3.8946 -3.6598 -3.6598 -2.0554 -2.0554 -1.9698 -1.9698 -1.8053 -1.8053 -1.6526 -1.6526 -1.4160 -1.4160 -1.3552 -1.3552 -1.2447 -1.2447 -1.2382 -1.2382 -0.7973 -0.7973 -0.7351 -0.7351 0.0945 0.0945 0.1217 0.1217 0.5696 0.5696 0.5877 0.5877 0.8937 0.8937 0.9633 0.9633 1.1178 1.1178 1.3698 1.3698 1.5204 1.5204 1.5453 1.5453 1.9983 1.9983 2.1737 2.1737 2.3835 2.3835 2.3938 2.3938 2.6058 2.6058 2.6657 2.6657 2.6833 2.6833 2.9302 2.9302 3.0809 3.0809 3.1166 3.1166 3.2482 3.2482 3.2675 3.2675 5.7277 5.7277 5.7405 5.7405 6.2601 6.2601 6.5463 6.5463 6.6571 6.6571 6.6992 6.6992 6.7810 6.7810 6.8369 6.8370 7.0008 7.0008 7.0659 7.0659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4400 ( 12557 PWs) bands (ev): -12.4313 -12.4313 -12.3391 -12.3390 -10.9117 -10.9116 -10.8616 -10.8615 -10.3650 -10.3647 -10.1783 -10.1782 -9.8083 -9.8081 -9.7520 -9.7519 -8.9622 -8.9619 -8.8337 -8.8334 -7.3749 -7.3746 -7.3340 -7.3338 -5.7728 -5.7726 -5.5577 -5.5572 -5.2179 -5.2173 -5.0690 -5.0684 -3.8619 -3.8618 -3.6945 -3.6941 -2.0732 -2.0701 -1.9831 -1.9813 -1.8077 -1.8040 -1.6362 -1.6345 -1.4776 -1.4742 -1.3082 -1.3070 -1.2346 -1.2333 -1.0877 -1.0859 -0.7649 -0.7626 -0.7450 -0.7388 0.1157 0.1190 0.1552 0.1630 0.5737 0.5778 0.6385 0.6466 0.8685 0.8778 0.9214 0.9270 1.1079 1.1234 1.3152 1.3190 1.4737 1.4887 1.5393 1.5559 1.9399 1.9670 2.0369 2.0630 2.2201 2.2320 2.3640 2.3811 2.4316 2.4365 2.5470 2.5532 2.6895 2.6941 2.7407 2.7632 2.9297 2.9394 3.0489 3.0612 3.1522 3.1631 3.2445 3.2530 5.8498 5.8632 6.1054 6.1166 6.3025 6.3123 6.4798 6.4854 6.6623 6.6695 6.7795 6.7873 6.8634 6.8743 6.9034 6.9079 6.9842 6.9952 7.1626 7.1703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.8800 ( 12552 PWs) bands (ev): -12.3810 -12.3810 -12.3228 -12.3228 -10.9828 -10.9828 -10.9159 -10.9159 -10.3122 -10.3122 -10.2083 -10.2083 -9.8346 -9.8346 -9.7533 -9.7533 -9.0226 -9.0226 -8.8406 -8.8406 -7.3131 -7.3131 -7.2894 -7.2894 -5.7146 -5.7146 -5.4709 -5.4709 -5.1587 -5.1587 -5.1246 -5.1246 -3.8402 -3.8402 -3.7407 -3.7407 -2.0539 -2.0539 -1.9437 -1.9437 -1.9296 -1.9296 -1.4845 -1.4845 -1.4406 -1.4406 -1.3017 -1.3017 -1.1446 -1.1446 -1.0747 -1.0747 -0.7869 -0.7869 -0.7416 -0.7416 0.2427 0.2427 0.3339 0.3339 0.4041 0.4041 0.5617 0.5617 0.7981 0.7981 0.8531 0.8531 1.2295 1.2295 1.2691 1.2691 1.4430 1.4430 1.4863 1.4863 1.8029 1.8029 1.8299 1.8299 2.1941 2.1941 2.3385 2.3385 2.4218 2.4218 2.4670 2.4670 2.5748 2.5748 2.6703 2.6703 2.9681 2.9681 3.0020 3.0020 3.0152 3.0152 3.2267 3.2267 6.1069 6.1069 6.3435 6.3435 6.4074 6.4074 6.5891 6.5891 6.6913 6.6913 6.7309 6.7310 6.7750 6.7750 7.0504 7.0504 7.1120 7.1120 7.2255 7.2255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-0.1698 ( 12588 PWs) bands (ev): -12.4306 -12.4306 -12.3435 -12.3434 -10.8919 -10.8918 -10.8600 -10.8599 -10.3658 -10.3657 -10.1988 -10.1987 -9.7967 -9.7966 -9.7711 -9.7710 -8.9007 -8.9007 -8.8393 -8.8392 -7.3963 -7.3961 -7.3394 -7.3391 -5.7832 -5.7830 -5.6423 -5.6419 -5.2542 -5.2539 -5.0479 -5.0474 -3.8650 -3.8646 -3.6874 -3.6862 -2.0815 -2.0792 -1.9351 -1.9328 -1.7676 -1.7634 -1.6937 -1.6878 -1.6498 -1.6445 -1.3735 -1.3695 -1.1326 -1.1295 -1.0296 -1.0262 -0.7874 -0.7862 -0.6548 -0.6473 0.1074 0.1140 0.3708 0.3786 0.5752 0.5866 0.6424 0.6523 0.8231 0.8268 0.9211 0.9271 1.1118 1.1198 1.3395 1.3453 1.3727 1.3844 1.6279 1.6435 1.9183 1.9463 2.0110 2.0449 2.1854 2.1899 2.3412 2.3488 2.4745 2.4905 2.6783 2.6837 2.7533 2.7625 2.8766 2.8855 2.9413 2.9428 3.1102 3.1183 3.1804 3.1881 3.3252 3.3306 5.7115 5.7240 6.1464 6.1640 6.3674 6.3761 6.4283 6.4324 6.5916 6.5948 6.7129 6.7211 6.8066 6.8172 6.8803 6.8843 7.0209 7.0219 7.1073 7.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267 0.2702 ( 12530 PWs) bands (ev): -12.4280 -12.4280 -12.3448 -12.3448 -10.8755 -10.8754 -10.8228 -10.8227 -10.3652 -10.3649 -10.1798 -10.1797 -9.8206 -9.8204 -9.7821 -9.7819 -8.9249 -8.9246 -8.8815 -8.8814 -7.5018 -7.5017 -7.4230 -7.4229 -5.7420 -5.7415 -5.6228 -5.6221 -5.1742 -5.1740 -5.0065 -5.0063 -3.7193 -3.7188 -3.5442 -3.5432 -2.0610 -2.0581 -1.9970 -1.9950 -1.8122 -1.8107 -1.6615 -1.6596 -1.5071 -1.5042 -1.3136 -1.3084 -1.1305 -1.1291 -1.0927 -1.0896 -0.7952 -0.7905 -0.7232 -0.7216 0.0327 0.0397 0.2774 0.2809 0.5976 0.6054 0.7698 0.7753 0.8654 0.8718 0.9273 0.9301 1.1139 1.1257 1.3341 1.3386 1.4588 1.4684 1.6918 1.7019 1.8367 1.8460 2.0331 2.0508 2.0583 2.0802 2.2728 2.2833 2.3865 2.3988 2.5190 2.5341 2.6110 2.6208 2.7300 2.7358 2.8807 2.8968 3.0176 3.0213 3.2465 3.2584 3.3020 3.3127 5.7309 5.7364 5.9676 5.9779 6.2295 6.2359 6.3489 6.3594 6.3984 6.4008 6.6944 6.6958 6.8672 6.8755 6.9564 6.9679 7.1996 7.2011 7.2328 7.2380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-1.0498 ( 12561 PWs) bands (ev): -12.3757 -12.3757 -12.3317 -12.3317 -10.9452 -10.9451 -10.8770 -10.8769 -10.3187 -10.3183 -10.2055 -10.2054 -9.8528 -9.8526 -9.7809 -9.7808 -9.0008 -9.0006 -8.8706 -8.8704 -7.4448 -7.4447 -7.3763 -7.3762 -5.6962 -5.6955 -5.5259 -5.5254 -5.1157 -5.1153 -5.0561 -5.0555 -3.6826 -3.6824 -3.5877 -3.5868 -2.0541 -2.0521 -2.0202 -2.0155 -1.8770 -1.8725 -1.5738 -1.5712 -1.4393 -1.4330 -1.3723 -1.3717 -1.1016 -1.0991 -0.9736 -0.9710 -0.7698 -0.7658 -0.7088 -0.7037 0.1137 0.1166 0.3079 0.3109 0.5058 0.5131 0.6912 0.7004 0.7576 0.7640 0.9864 0.9928 1.1901 1.2076 1.3346 1.3376 1.5472 1.5568 1.6068 1.6168 1.6549 1.6702 1.8202 1.8394 2.0077 2.0199 2.2031 2.2200 2.2868 2.2971 2.4617 2.4735 2.5842 2.5944 2.6131 2.6260 2.8164 2.8196 2.9365 2.9530 3.2264 3.2373 3.2603 3.2718 5.9867 6.0009 6.0663 6.0742 6.2555 6.2668 6.4375 6.4434 6.5340 6.5386 6.6637 6.6647 6.8722 6.8799 7.0091 7.0177 7.2177 7.2199 7.2973 7.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-0.6098 ( 12586 PWs) bands (ev): -12.3799 -12.3798 -12.3286 -12.3285 -10.9615 -10.9615 -10.9115 -10.9114 -10.3091 -10.3091 -10.2343 -10.2342 -9.8324 -9.8323 -9.7711 -9.7708 -8.9722 -8.9720 -8.8325 -8.8321 -7.3341 -7.3339 -7.2948 -7.2946 -5.7327 -5.7322 -5.5510 -5.5509 -5.2009 -5.2003 -5.0851 -5.0846 -3.8355 -3.8352 -3.7416 -3.7406 -2.0931 -2.0906 -1.9254 -1.9214 -1.8596 -1.8532 -1.6719 -1.6689 -1.5865 -1.5789 -1.3242 -1.3213 -1.0627 -1.0602 -0.9600 -0.9560 -0.7290 -0.7234 -0.7117 -0.7106 0.2257 0.2369 0.3361 0.3401 0.5586 0.5649 0.7546 0.7636 0.8227 0.8280 0.8404 0.8439 0.9836 1.0045 1.4032 1.4062 1.4560 1.4694 1.5323 1.5494 1.7174 1.7218 1.9037 1.9156 2.1524 2.1563 2.2597 2.2708 2.3533 2.3694 2.5190 2.5276 2.6195 2.6254 2.7378 2.7566 2.9318 2.9356 3.0195 3.0298 3.2272 3.2372 3.2678 3.2952 5.9988 6.0007 6.2396 6.2490 6.3401 6.3459 6.5413 6.5535 6.6483 6.6539 6.7268 6.7305 6.8697 6.8760 6.9792 6.9835 7.1132 7.1163 7.1354 7.1370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8534 0.3396 ( 12590 PWs) bands (ev): -12.3754 -12.3754 -12.3365 -12.3365 -10.9479 -10.9479 -10.9072 -10.9072 -10.2871 -10.2871 -10.2794 -10.2794 -9.8196 -9.8196 -9.7809 -9.7809 -8.9053 -8.9053 -8.8490 -8.8490 -7.3470 -7.3470 -7.3079 -7.3079 -5.7294 -5.7294 -5.6526 -5.6526 -5.2427 -5.2427 -5.0702 -5.0702 -3.8028 -3.8028 -3.7364 -3.7364 -2.1249 -2.1249 -1.8916 -1.8916 -1.8063 -1.8063 -1.7748 -1.7748 -1.7016 -1.7016 -1.4001 -1.4001 -0.9300 -0.9300 -0.8948 -0.8948 -0.6622 -0.6622 -0.6364 -0.6364 0.2039 0.2039 0.4258 0.4258 0.5570 0.5570 0.7610 0.7610 0.7919 0.7919 0.9799 0.9799 1.1031 1.1031 1.3682 1.3682 1.5204 1.5204 1.5642 1.5642 1.6759 1.6759 1.7007 1.7007 2.0660 2.0660 2.2910 2.2910 2.4529 2.4529 2.5041 2.5041 2.6581 2.6581 2.8587 2.8587 2.9714 2.9714 3.1264 3.1264 3.2918 3.2918 3.3310 3.3310 5.7912 5.7912 6.2212 6.2212 6.4588 6.4588 6.5275 6.5275 6.6429 6.6429 6.6967 6.6967 6.9179 6.9179 6.9583 6.9583 7.1054 7.1054 7.2143 7.2143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8534 0.7796 ( 12563 PWs) bands (ev): -12.3716 -12.3716 -12.3398 -12.3398 -10.9283 -10.9282 -10.8708 -10.8708 -10.3168 -10.3168 -10.2305 -10.2304 -9.8444 -9.8443 -9.7984 -9.7981 -8.9414 -8.9413 -8.8727 -8.8724 -7.4604 -7.4603 -7.3869 -7.3867 -5.6861 -5.6854 -5.6357 -5.6354 -5.1652 -5.1649 -5.0171 -5.0167 -3.6843 -3.6838 -3.5835 -3.5828 -2.0704 -2.0686 -1.9434 -1.9416 -1.8859 -1.8816 -1.7067 -1.7011 -1.5509 -1.5469 -1.3770 -1.3755 -0.9818 -0.9785 -0.9284 -0.9271 -0.7756 -0.7742 -0.6601 -0.6548 0.1663 0.1747 0.3559 0.3572 0.6472 0.6523 0.7734 0.7763 0.8521 0.8687 1.0229 1.0290 1.1043 1.1157 1.3018 1.3119 1.3794 1.3812 1.6477 1.6612 1.7255 1.7405 1.8285 1.8426 1.9123 1.9298 2.0022 2.0077 2.3059 2.3170 2.5508 2.5632 2.6420 2.6476 2.7904 2.7964 2.9312 2.9444 3.0084 3.0210 3.1864 3.1956 3.3577 3.3789 5.8509 5.8619 6.0163 6.0235 6.2152 6.2229 6.3797 6.3924 6.6227 6.6359 6.7278 6.7302 6.7890 6.7914 6.9689 6.9733 7.2096 7.2128 7.3261 7.3285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.8534-0.5404 ( 12528 PWs) bands (ev): -12.3626 -12.3626 -12.3481 -12.3481 -10.9038 -10.9038 -10.8388 -10.8388 -10.3236 -10.3236 -10.2060 -10.2060 -9.8654 -9.8654 -9.8125 -9.8125 -8.9451 -8.9451 -8.9330 -8.9330 -7.5647 -7.5647 -7.4658 -7.4658 -5.6302 -5.6302 -5.6266 -5.6266 -5.0660 -5.0660 -4.9961 -4.9961 -3.5269 -3.5269 -3.4395 -3.4395 -2.0333 -2.0333 -1.9603 -1.9603 -1.9567 -1.9567 -1.7470 -1.7470 -1.3695 -1.3695 -1.2564 -1.2564 -0.9735 -0.9735 -0.9347 -0.9347 -0.8458 -0.8458 -0.7998 -0.7998 0.0025 0.0025 0.2995 0.2995 0.6382 0.6382 0.8226 0.8226 0.9042 0.9042 1.0827 1.0827 1.2358 1.2358 1.2534 1.2534 1.4919 1.4919 1.5587 1.5587 1.7677 1.7677 1.8201 1.8201 1.9309 1.9309 2.0249 2.0249 2.0701 2.0701 2.4655 2.4655 2.6335 2.6335 2.7226 2.7226 2.7645 2.7645 2.8200 2.8200 3.3127 3.3127 3.3621 3.3621 5.7449 5.7449 5.9900 5.9900 6.0012 6.0012 6.2207 6.2207 6.6061 6.6061 6.6963 6.6963 6.7745 6.7745 7.1907 7.1907 7.2392 7.2392 7.2621 7.2621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12554 PWs) bands (ev): -12.4466 -12.4465 -12.3900 -12.3900 -10.8324 -10.8323 -10.8170 -10.8169 -10.3399 -10.3398 -10.2234 -10.2232 -9.7681 -9.7680 -9.7643 -9.7642 -8.8820 -8.8820 -8.8502 -8.8501 -7.4168 -7.4166 -7.3925 -7.3923 -5.7729 -5.7727 -5.6866 -5.6864 -5.2086 -5.2083 -5.1006 -5.1004 -3.8437 -3.8436 -3.7266 -3.7266 -2.0147 -2.0142 -1.9233 -1.9227 -1.8178 -1.8137 -1.6154 -1.6112 -1.5042 -1.5015 -1.3983 -1.3966 -1.2449 -1.2444 -1.2298 -1.2291 -0.8153 -0.8141 -0.7991 -0.7969 0.1532 0.1556 0.1994 0.1999 0.5801 0.5848 0.6202 0.6229 0.8872 0.8909 0.9667 0.9694 1.1680 1.1740 1.3104 1.3163 1.5925 1.5944 1.6848 1.6861 1.9307 1.9394 1.9605 1.9616 2.3661 2.3744 2.4044 2.4172 2.5592 2.5659 2.5829 2.5848 2.7499 2.7586 2.8757 2.8776 3.0326 3.0387 3.0513 3.0525 3.3005 3.3017 3.3269 3.3270 5.7971 5.7978 5.8038 5.8044 6.2910 6.2931 6.4399 6.4427 6.5439 6.5468 6.5825 6.5836 6.9429 6.9441 6.9663 6.9677 7.0361 7.0377 7.0828 7.0836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4400 ( 12577 PWs) bands (ev): -12.4095 -12.4094 -12.3634 -12.3634 -10.9002 -10.9002 -10.8751 -10.8750 -10.3154 -10.3152 -10.2221 -10.2220 -9.7953 -9.7952 -9.7673 -9.7672 -8.9325 -8.9322 -8.8680 -8.8678 -7.3625 -7.3622 -7.3421 -7.3419 -5.7148 -5.7148 -5.6064 -5.6061 -5.1870 -5.1866 -5.1116 -5.1113 -3.8271 -3.8271 -3.7441 -3.7438 -2.0190 -2.0167 -1.9313 -1.9302 -1.8048 -1.8014 -1.6061 -1.6031 -1.5347 -1.5323 -1.4081 -1.4060 -1.2104 -1.2078 -1.1324 -1.1294 -0.7701 -0.7661 -0.7429 -0.7396 0.1644 0.1675 0.1988 0.2021 0.5618 0.5694 0.6121 0.6195 0.9387 0.9416 0.9957 1.0004 1.1210 1.1261 1.2340 1.2389 1.5393 1.5562 1.6168 1.6303 1.7700 1.7863 1.9633 1.9824 2.2505 2.2694 2.3321 2.3502 2.4715 2.4851 2.5400 2.5541 2.6816 2.6915 2.7023 2.7187 2.9120 2.9178 3.0004 3.0129 3.2154 3.2211 3.2632 3.2678 5.9459 5.9584 6.1324 6.1413 6.2850 6.2926 6.4505 6.4590 6.6068 6.6089 6.7038 6.7100 6.8349 6.8386 6.9662 6.9700 7.0893 7.0925 7.1942 7.1978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.8800 ( 12570 PWs) bands (ev): -12.3667 -12.3667 -12.3376 -12.3376 -10.9698 -10.9698 -10.9364 -10.9364 -10.2796 -10.2795 -10.2277 -10.2276 -9.8171 -9.8170 -9.7761 -9.7760 -8.9803 -8.9802 -8.8889 -8.8889 -7.3052 -7.3049 -7.2934 -7.2931 -5.6518 -5.6517 -5.5296 -5.5295 -5.1537 -5.1535 -5.1368 -5.1366 -3.8217 -3.8217 -3.7728 -3.7728 -1.9923 -1.9920 -1.9418 -1.9407 -1.8252 -1.8222 -1.5687 -1.5649 -1.4556 -1.4553 -1.4212 -1.4185 -1.1186 -1.1163 -1.0769 -1.0746 -0.7582 -0.7564 -0.7360 -0.7358 0.2083 0.2138 0.2889 0.2936 0.4450 0.4498 0.4900 0.4924 0.8972 0.8990 0.9028 0.9031 1.2298 1.2340 1.2430 1.2449 1.4665 1.4805 1.5137 1.5202 1.7480 1.7589 1.8269 1.8276 2.1959 2.2180 2.3059 2.3195 2.3867 2.4050 2.5104 2.5202 2.5610 2.5699 2.6099 2.6135 2.9462 2.9481 2.9542 2.9566 3.1122 3.1126 3.2068 3.2072 6.1103 6.1136 6.1587 6.1633 6.5472 6.5538 6.5609 6.5681 6.7141 6.7216 6.7319 6.7350 6.8338 6.8375 6.9708 6.9714 7.1748 7.1827 7.3018 7.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-0.1698 ( 12577 PWs) bands (ev): -12.4099 -12.4099 -12.3664 -12.3664 -10.8833 -10.8833 -10.8675 -10.8674 -10.3229 -10.3228 -10.2392 -10.2390 -9.7930 -9.7928 -9.7803 -9.7802 -8.8837 -8.8837 -8.8528 -8.8526 -7.3821 -7.3818 -7.3535 -7.3532 -5.7485 -5.7484 -5.6783 -5.6779 -5.2070 -5.2067 -5.1033 -5.1029 -3.8231 -3.8229 -3.7348 -3.7340 -2.0393 -2.0374 -1.9430 -1.9418 -1.7731 -1.7680 -1.6518 -1.6478 -1.5797 -1.5781 -1.4423 -1.4373 -1.1206 -1.1176 -1.0815 -1.0785 -0.7734 -0.7720 -0.7189 -0.7145 0.1584 0.1623 0.2997 0.3035 0.5776 0.5884 0.6570 0.6667 0.8648 0.8673 0.9478 0.9531 1.1427 1.1484 1.2788 1.2844 1.4960 1.5033 1.6411 1.6543 1.8244 1.8370 1.9364 1.9485 2.2238 2.2287 2.3148 2.3221 2.4713 2.4794 2.5956 2.6024 2.8170 2.8287 2.8906 2.8935 3.0192 3.0248 3.1194 3.1324 3.1711 3.1857 3.2940 3.3046 5.8471 5.8593 6.1147 6.1227 6.2859 6.2942 6.4177 6.4260 6.5737 6.5798 6.7015 6.7048 6.8089 6.8133 6.8631 6.8679 7.0040 7.0061 7.0846 7.0910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267 0.2702 ( 12539 PWs) bands (ev): -12.4082 -12.4082 -12.3667 -12.3667 -10.8615 -10.8614 -10.8352 -10.8352 -10.3219 -10.3216 -10.2298 -10.2296 -9.8078 -9.8076 -9.7891 -9.7889 -8.9140 -8.9137 -8.8922 -8.8920 -7.4814 -7.4813 -7.4420 -7.4419 -5.7105 -5.7103 -5.6511 -5.6506 -5.1391 -5.1388 -5.0550 -5.0548 -3.6794 -3.6791 -3.5924 -3.5917 -2.0528 -2.0523 -1.9774 -1.9765 -1.7859 -1.7844 -1.6566 -1.6539 -1.4482 -1.4460 -1.3373 -1.3335 -1.1276 -1.1266 -1.1093 -1.1060 -0.8255 -0.8208 -0.7801 -0.7772 0.1038 0.1084 0.2524 0.2536 0.6218 0.6260 0.7187 0.7231 0.8523 0.8577 0.9382 0.9439 1.1743 1.1786 1.2848 1.2915 1.5209 1.5328 1.6850 1.6920 1.8167 1.8258 1.8796 1.8874 2.0901 2.1093 2.1767 2.1854 2.4933 2.5049 2.5707 2.5779 2.6413 2.6485 2.7806 2.7889 2.8548 2.8678 2.9721 2.9749 3.2776 3.2815 3.3084 3.3162 5.8205 5.8267 5.9951 6.0009 6.1658 6.1707 6.2607 6.2709 6.5255 6.5287 6.6862 6.6906 6.8484 6.8512 6.9032 6.9091 7.2292 7.2337 7.2791 7.2820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-1.0498 ( 12565 PWs) bands (ev): -12.3649 -12.3648 -12.3428 -12.3428 -10.9302 -10.9301 -10.8961 -10.8961 -10.2907 -10.2905 -10.2344 -10.2343 -9.8321 -9.8319 -9.7963 -9.7961 -8.9687 -8.9686 -8.9034 -8.9033 -7.4274 -7.4273 -7.3931 -7.3931 -5.6544 -5.6541 -5.5690 -5.5687 -5.1059 -5.1057 -5.0750 -5.0747 -3.6614 -3.6612 -3.6144 -3.6137 -2.0253 -2.0233 -1.9822 -1.9808 -1.8078 -1.8056 -1.6536 -1.6515 -1.4141 -1.4106 -1.3844 -1.3809 -1.0801 -1.0761 -1.0252 -1.0220 -0.7564 -0.7513 -0.7301 -0.7247 0.1604 0.1640 0.2483 0.2529 0.5283 0.5350 0.5707 0.5770 0.8660 0.8705 0.9874 0.9933 1.1869 1.1999 1.2797 1.2828 1.4600 1.4661 1.5365 1.5426 1.7646 1.7707 1.7919 1.8003 2.0385 2.0553 2.1583 2.1711 2.4093 2.4263 2.5039 2.5152 2.6284 2.6355 2.6483 2.6553 2.8116 2.8234 2.8878 2.9022 3.2166 3.2293 3.2515 3.2607 6.0215 6.0347 6.0869 6.0967 6.2609 6.2714 6.3447 6.3541 6.6475 6.6551 6.7203 6.7240 6.8218 6.8288 6.9228 6.9282 7.2313 7.2328 7.2650 7.2713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4267-0.6098 ( 12571 PWs) bands (ev): -12.3673 -12.3673 -12.3416 -12.3416 -10.9511 -10.9510 -10.9261 -10.9261 -10.2855 -10.2855 -10.2484 -10.2483 -9.8213 -9.8212 -9.7904 -9.7901 -8.9359 -8.9356 -8.8658 -8.8655 -7.3246 -7.3243 -7.3048 -7.3045 -5.6897 -5.6893 -5.5991 -5.5990 -5.1741 -5.1736 -5.1159 -5.1155 -3.8143 -3.8142 -3.7676 -3.7669 -2.0343 -2.0322 -1.9458 -1.9442 -1.7638 -1.7606 -1.6625 -1.6595 -1.5696 -1.5632 -1.4252 -1.4230 -1.0610 -1.0565 -1.0201 -1.0158 -0.7286 -0.7254 -0.6925 -0.6902 0.1811 0.1888 0.2679 0.2730 0.6242 0.6302 0.7057 0.7122 0.8482 0.8533 0.8933 0.8984 1.0555 1.0707 1.2786 1.2830 1.4617 1.4677 1.5658 1.5714 1.7393 1.7469 1.9082 1.9160 2.1627 2.1663 2.1929 2.2010 2.4181 2.4295 2.5278 2.5375 2.6095 2.6185 2.7091 2.7200 2.9840 2.9936 3.0674 3.0828 3.2213 3.2395 3.2455 3.2504 6.0348 6.0374 6.1773 6.1817 6.4212 6.4282 6.5137 6.5224 6.5942 6.6011 6.6763 6.6851 6.7987 6.8117 6.9231 6.9280 7.1095 7.1111 7.1606 7.1642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8534 0.3396 ( 12602 PWs) bands (ev): -12.3658 -12.3658 -12.3464 -12.3464 -10.9389 -10.9389 -10.9186 -10.9185 -10.2813 -10.2813 -10.2776 -10.2775 -9.8152 -9.8151 -9.7963 -9.7962 -8.8854 -8.8854 -8.8577 -8.8576 -7.3401 -7.3400 -7.3207 -7.3206 -5.7151 -5.7151 -5.6775 -5.6774 -5.2019 -5.2017 -5.1153 -5.1150 -3.7846 -3.7844 -3.7512 -3.7509 -2.0536 -2.0531 -1.9750 -1.9746 -1.7963 -1.7941 -1.6957 -1.6921 -1.5683 -1.5673 -1.5037 -1.5016 -0.9674 -0.9669 -0.9645 -0.9621 -0.6574 -0.6556 -0.6268 -0.6240 0.1922 0.1929 0.3099 0.3129 0.6446 0.6497 0.7318 0.7326 0.8367 0.8386 0.9607 0.9614 1.1189 1.1220 1.2414 1.2462 1.4389 1.4431 1.4795 1.4837 1.7477 1.7616 1.8231 1.8368 2.1174 2.1209 2.1926 2.1978 2.4800 2.4818 2.5196 2.5230 2.8257 2.8339 2.9724 2.9735 2.9790 2.9824 3.0852 3.0969 3.2238 3.2249 3.2715 3.2780 5.8666 5.8689 6.1612 6.1617 6.3667 6.3739 6.5078 6.5153 6.6996 6.7051 6.7266 6.7271 6.8150 6.8156 6.9803 6.9850 7.0668 7.0690 7.1029 7.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8534 0.7796 ( 12560 PWs) bands (ev): -12.3637 -12.3637 -12.3478 -12.3478 -10.9146 -10.9145 -10.8858 -10.8858 -10.2971 -10.2970 -10.2540 -10.2539 -9.8321 -9.8319 -9.8090 -9.8087 -8.9200 -8.9199 -8.8859 -8.8856 -7.4440 -7.4440 -7.4073 -7.4071 -5.6789 -5.6784 -5.6531 -5.6529 -5.1317 -5.1314 -5.0571 -5.0567 -3.6569 -3.6566 -3.6068 -3.6063 -2.0406 -2.0391 -2.0075 -2.0068 -1.7513 -1.7499 -1.6909 -1.6871 -1.4833 -1.4782 -1.4406 -1.4366 -0.9997 -0.9956 -0.9762 -0.9742 -0.7536 -0.7507 -0.6864 -0.6816 0.1616 0.1685 0.2407 0.2449 0.6783 0.6813 0.7343 0.7410 0.8936 0.9106 1.0267 1.0321 1.1035 1.1110 1.2121 1.2150 1.4062 1.4111 1.5468 1.5551 1.7929 1.8029 1.8121 1.8213 1.9162 1.9206 2.0396 2.0432 2.4659 2.4725 2.5308 2.5431 2.6468 2.6571 2.8072 2.8209 2.9680 2.9762 3.0140 3.0249 3.2193 3.2234 3.3073 3.3250 5.9193 5.9292 6.0338 6.0463 6.2584 6.2659 6.3256 6.3374 6.6070 6.6209 6.6806 6.6888 6.8309 6.8339 6.8973 6.9012 7.1898 7.1940 7.2213 7.2247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.8534-0.5404 ( 12578 PWs) bands (ev): -12.3590 -12.3590 -12.3517 -12.3517 -10.8880 -10.8880 -10.8556 -10.8555 -10.3007 -10.3005 -10.2433 -10.2431 -9.8441 -9.8438 -9.8192 -9.8190 -8.9400 -8.9400 -8.9341 -8.9341 -7.5413 -7.5412 -7.4918 -7.4917 -5.6322 -5.6318 -5.6307 -5.6303 -5.0550 -5.0549 -5.0200 -5.0199 -3.5040 -3.5036 -3.4604 -3.4599 -2.0622 -2.0612 -2.0064 -2.0063 -1.8021 -1.7990 -1.7199 -1.7179 -1.3442 -1.3407 -1.2798 -1.2767 -0.9882 -0.9847 -0.9845 -0.9817 -0.8405 -0.8383 -0.7855 -0.7842 0.0863 0.0877 0.2192 0.2195 0.5678 0.5714 0.6689 0.6711 0.9778 0.9797 1.0792 1.0872 1.2133 1.2151 1.2430 1.2444 1.3742 1.3817 1.4635 1.4673 1.7794 1.7843 1.8783 1.8838 1.9236 1.9289 1.9523 1.9575 2.4176 2.4203 2.4860 2.4887 2.6243 2.6319 2.7405 2.7470 2.7503 2.7562 2.8163 2.8223 3.3189 3.3215 3.3426 3.3434 5.8532 5.8585 6.0203 6.0283 6.0607 6.0630 6.1701 6.1753 6.6569 6.6587 6.7605 6.7610 6.7861 6.7873 6.9801 6.9844 7.2159 7.2189 7.2401 7.2472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8737 ev ! total energy = -321.88394971 Ry Harris-Foulkes estimate = -321.88394971 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.68514087 Ry hartree contribution = 68.85242183 Ry xc contribution = -85.88886041 Ry ewald contribution = -245.16237025 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file P4S5.save init_run : 16.00s CPU 9.01s WALL ( 1 calls) electrons : 375.39s CPU 262.93s WALL ( 1 calls) Called by init_run: wfcinit : 14.02s CPU 7.86s WALL ( 1 calls) potinit : 0.22s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 291.78s CPU 217.57s WALL ( 12 calls) sum_band : 75.34s CPU 39.19s WALL ( 12 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.24s CPU 0.13s WALL ( 12 calls) newd : 8.45s CPU 4.78s WALL ( 12 calls) mix_rho : 0.20s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.45s WALL ( 500 calls) cegterg : 276.31s CPU 209.61s WALL ( 240 calls) Called by sum_band: sum_band:bec : 17.14s CPU 8.68s WALL ( 240 calls) addusdens : 1.46s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 206.04s CPU 141.48s WALL ( 1019 calls) s_psi : 16.82s CPU 13.01s WALL ( 1019 calls) g_psi : 0.12s CPU 0.11s WALL ( 759 calls) cdiaghg : 46.79s CPU 45.08s WALL ( 979 calls) cegterg:over : 6.76s CPU 6.79s WALL ( 759 calls) cegterg:upda : 4.80s CPU 4.23s WALL ( 759 calls) cegterg:last : 1.53s CPU 1.57s WALL ( 240 calls) cdiaghg:chol : 1.74s CPU 1.65s WALL ( 979 calls) cdiaghg:inve : 1.14s CPU 1.21s WALL ( 979 calls) cdiaghg:para : 3.09s CPU 3.09s WALL ( 1958 calls) Called by h_psi: h_psi:vloc : 165.57s CPU 112.11s WALL ( 1019 calls) h_psi:vnl : 40.20s CPU 29.19s WALL ( 1019 calls) add_vuspsi : 21.62s CPU 15.65s WALL ( 1019 calls) General routines calbec : 29.40s CPU 19.04s WALL ( 1259 calls) fft : 1.14s CPU 0.63s WALL ( 366 calls) ffts : 0.27s CPU 0.14s WALL ( 96 calls) fftw : 205.18s CPU 132.29s WALL ( 377224 calls) interpolate : 0.41s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 145.73s CPU 98.96s WALL ( 377686 calls) PWSCF : 6m43.10s CPU 4m49.64s WALL This run was terminated on: 17:17:58 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=