Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26: 2 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 118 66 20 5358 2254 376 Max 119 67 21 5363 2275 378 Sum 4281 2399 725 192991 81489 13573 bravais-lattice index = 14 lattice parameter (alat) = 13.3934 a.u. unit-cell volume = 1932.5490 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 13.393433 celldm(2)= 1.027541 celldm(3)= 1.029573 celldm(4)= -0.415233 celldm(5)= -0.099059 celldm(6)= -0.450161 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.462559 0.917541 0.000000 ) a(3) = ( -0.101989 -0.530181 0.876657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.504129 0.421224 ) b(2) = ( 0.000000 1.089870 0.659128 ) b(3) = ( 0.000000 0.000000 1.140697 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2851744), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5703487), wk = 0.0156250 k( 4) = ( 0.0000000 0.2724675 0.1647820), wk = 0.0312500 k( 5) = ( 0.0000000 0.2724675 0.4499564), wk = 0.0312500 k( 6) = ( 0.0000000 0.2724675 -0.4055667), wk = 0.0312500 k( 7) = ( 0.0000000 0.2724675 -0.1203924), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5449350 -0.3295640), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5449350 -0.0443896), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5449350 -0.8999127), wk = 0.0156250 k( 11) = ( 0.2500000 0.1260323 0.1053059), wk = 0.0312500 k( 12) = ( 0.2500000 0.1260323 0.3904803), wk = 0.0312500 k( 13) = ( 0.2500000 0.1260323 -0.4650428), wk = 0.0312500 k( 14) = ( 0.2500000 0.1260323 -0.1798684), wk = 0.0312500 k( 15) = ( 0.2500000 0.3984998 0.2700880), wk = 0.0312500 k( 16) = ( 0.2500000 0.3984998 0.5552623), wk = 0.0312500 k( 17) = ( 0.2500000 0.3984998 -0.3002608), wk = 0.0312500 k( 18) = ( 0.2500000 0.3984998 -0.0150864), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4189028 -0.2242581), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4189028 0.0609163), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4189028 -0.7946068), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4189028 -0.5094324), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1464352 -0.0594761), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1464352 0.2256983), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1464352 -0.6298248), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1464352 -0.3446504), wk = 0.0312500 k( 27) = ( -0.5000000 -0.2520645 -0.2106119), wk = 0.0156250 k( 28) = ( -0.5000000 -0.2520645 0.0745625), wk = 0.0312500 k( 29) = ( -0.5000000 -0.2520645 -0.7809606), wk = 0.0156250 k( 30) = ( -0.5000000 0.0204030 -0.0458299), wk = 0.0312500 k( 31) = ( -0.5000000 0.0204030 0.2393445), wk = 0.0312500 k( 32) = ( -0.5000000 0.0204030 -0.6161786), wk = 0.0312500 k( 33) = ( -0.5000000 0.0204030 -0.3310043), wk = 0.0312500 k( 34) = ( -0.5000000 -0.7969995 -0.5401759), wk = 0.0156250 k( 35) = ( -0.5000000 -0.7969995 -0.2550015), wk = 0.0312500 k( 36) = ( -0.5000000 -0.7969995 -1.1105246), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 192991 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 81489 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 574, 96) NL pseudopotentials 1.40 Mb ( 287, 320) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5363) G-vector shells 0.04 Mb ( 5296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 574, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.94 Mb ( 320, 2, 96) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99930, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 31.9 secs total energy = -238.38645222 Ry Harris-Foulkes estimate = -240.23537307 Ry estimated scf accuracy < 2.56607135 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.8 total cpu time spent up to now is 55.8 secs total energy = -237.72983457 Ry Harris-Foulkes estimate = -242.03680569 Ry estimated scf accuracy < 12.93738053 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-03, avg # of iterations = 3.6 total cpu time spent up to now is 77.5 secs total energy = -239.35772129 Ry Harris-Foulkes estimate = -239.81618827 Ry estimated scf accuracy < 1.14024586 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 95.5 secs total energy = -239.50182520 Ry Harris-Foulkes estimate = -239.71259082 Ry estimated scf accuracy < 0.66963876 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 111.6 secs total energy = -239.59321136 Ry Harris-Foulkes estimate = -239.66948837 Ry estimated scf accuracy < 0.27216775 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 1.1 total cpu time spent up to now is 126.6 secs total energy = -239.62799945 Ry Harris-Foulkes estimate = -239.63948994 Ry estimated scf accuracy < 0.03678639 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-05, avg # of iterations = 3.6 total cpu time spent up to now is 145.0 secs total energy = -239.63369423 Ry Harris-Foulkes estimate = -239.63480278 Ry estimated scf accuracy < 0.00297421 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-06, avg # of iterations = 7.0 total cpu time spent up to now is 170.3 secs total energy = -239.63418726 Ry Harris-Foulkes estimate = -239.63461144 Ry estimated scf accuracy < 0.00110636 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 2.1 total cpu time spent up to now is 188.2 secs total energy = -239.63437377 Ry Harris-Foulkes estimate = -239.63443990 Ry estimated scf accuracy < 0.00014723 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 3.0 total cpu time spent up to now is 207.4 secs total energy = -239.63440377 Ry Harris-Foulkes estimate = -239.63441466 Ry estimated scf accuracy < 0.00002722 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 2.8 total cpu time spent up to now is 225.7 secs total energy = -239.63440812 Ry Harris-Foulkes estimate = -239.63441282 Ry estimated scf accuracy < 0.00001376 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 242.8 secs total energy = -239.63441045 Ry Harris-Foulkes estimate = -239.63441098 Ry estimated scf accuracy < 0.00000173 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.2 total cpu time spent up to now is 260.6 secs total energy = -239.63441076 Ry Harris-Foulkes estimate = -239.63441079 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 3.0 total cpu time spent up to now is 281.4 secs total energy = -239.63441078 Ry Harris-Foulkes estimate = -239.63441080 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 299.3 secs total energy = -239.63441079 Ry Harris-Foulkes estimate = -239.63441079 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 315.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10179 PWs) bands (ev): -13.5512 -13.5512 -12.6616 -12.6616 -12.5302 -12.5302 -12.0288 -12.0288 -11.0542 -11.0542 -10.7616 -10.7616 -9.5933 -9.5933 -9.3385 -9.3385 -8.6315 -8.6315 -8.5545 -8.5545 -7.4173 -7.4173 -7.1978 -7.1978 -5.8715 -5.8715 -5.7715 -5.7715 -4.3323 -4.3323 -4.2705 -4.2705 -3.4862 -3.4862 -3.4804 -3.4804 -3.1981 -3.1981 -2.6698 -2.6698 -2.5967 -2.5967 -2.2936 -2.2936 -2.2245 -2.2245 -1.1513 -1.1513 -1.1146 -1.1146 -0.9616 -0.9616 -0.2877 -0.2877 -0.1341 -0.1341 -0.1194 -0.1194 0.0691 0.0691 0.1815 0.1815 0.3265 0.3265 0.8863 0.8863 0.8952 0.8952 1.3133 1.3133 1.7780 1.7780 1.8372 1.8372 2.1697 2.1697 2.5181 2.5181 2.6590 2.6590 2.9091 2.9091 3.1518 3.1518 3.3911 3.3911 3.8701 3.8701 3.9985 3.9985 4.8787 4.8787 5.1332 5.1332 5.1434 5.1434 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 0.0010 0.0010 0.0000 0.0000 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 0.2852 ( 10185 PWs) bands (ev): -13.4906 -13.4906 -12.6692 -12.6692 -12.5523 -12.5523 -12.1650 -12.1650 -11.0200 -11.0200 -10.7324 -10.7324 -9.6052 -9.6052 -9.2946 -9.2946 -8.7786 -8.7786 -8.3798 -8.3798 -7.3004 -7.3004 -7.1604 -7.1604 -5.9270 -5.9270 -5.4020 -5.4020 -4.5310 -4.5310 -4.3746 -4.3746 -4.0118 -4.0118 -3.7712 -3.7712 -3.0259 -3.0259 -2.8099 -2.8099 -2.4078 -2.4078 -2.2348 -2.2348 -2.1549 -2.1549 -1.2068 -1.2068 -1.1633 -1.1633 -0.7172 -0.7172 -0.3549 -0.3549 -0.3445 -0.3445 -0.0731 -0.0731 0.1175 0.1175 0.2877 0.2877 0.3294 0.3294 0.8686 0.8686 1.0894 1.0894 1.1847 1.1847 1.6811 1.6811 2.1867 2.1867 2.4293 2.4293 2.6051 2.6051 2.7006 2.7006 2.9725 2.9725 3.1605 3.1605 3.4653 3.4653 3.7930 3.7930 3.9078 3.9078 4.8096 4.8096 5.0365 5.0365 5.1459 5.1459 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5703 ( 10196 PWs) bands (ev): -13.4176 -13.4176 -12.6397 -12.6397 -12.6330 -12.6330 -12.2816 -12.2816 -10.9787 -10.9787 -10.7158 -10.7158 -9.5994 -9.5994 -9.3432 -9.3432 -8.7482 -8.7482 -8.2947 -8.2947 -7.2146 -7.2146 -7.1168 -7.1168 -5.7471 -5.7471 -5.0189 -5.0189 -4.9537 -4.9537 -4.5282 -4.5282 -4.2056 -4.2056 -4.1860 -4.1860 -3.0098 -3.0098 -2.5900 -2.5900 -2.4578 -2.4578 -2.2609 -2.2609 -2.1421 -2.1421 -1.2396 -1.2396 -0.9621 -0.9621 -0.7835 -0.7835 -0.7244 -0.7244 -0.2728 -0.2728 0.0855 0.0855 0.1181 0.1181 0.2166 0.2166 0.4025 0.4025 0.8227 0.8227 1.2526 1.2526 1.4177 1.4177 1.8442 1.8442 2.3726 2.3726 2.4952 2.4952 2.5969 2.5969 2.6953 2.6953 2.9650 2.9650 3.2225 3.2225 3.4684 3.4684 3.6427 3.6427 3.9798 3.9798 4.9379 4.9379 5.1210 5.1210 5.1277 5.1277 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 0.2725 0.1648 ( 10190 PWs) bands (ev): -13.4680 -13.4680 -12.8863 -12.8863 -12.4029 -12.4029 -12.0407 -12.0407 -11.0556 -11.0556 -10.7659 -10.7659 -9.5968 -9.5968 -9.3127 -9.3127 -8.6752 -8.6752 -8.4900 -8.4900 -7.3701 -7.3701 -7.2080 -7.2080 -5.8648 -5.8648 -5.7235 -5.7235 -4.4459 -4.4459 -4.1923 -4.1923 -3.6439 -3.6439 -3.5014 -3.5014 -2.9863 -2.9863 -2.7172 -2.7172 -2.4321 -2.4321 -2.3163 -2.3163 -2.2548 -2.2548 -1.4704 -1.4704 -1.0839 -1.0839 -0.9987 -0.9987 -0.2532 -0.2532 -0.2452 -0.2452 -0.1186 -0.1186 -0.0262 -0.0262 0.0802 0.0802 0.3462 0.3462 0.9581 0.9581 0.9926 0.9926 1.3312 1.3312 1.5433 1.5433 2.1730 2.1730 2.4040 2.4040 2.5128 2.5128 2.5917 2.5917 2.8913 2.8913 2.9855 2.9855 3.4364 3.4364 3.8228 3.8228 4.1611 4.1611 4.9606 4.9606 5.0900 5.0900 5.2184 5.2184 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 0.0036 0.0036 0.0000 0.0000 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 0.2725 0.4500 ( 10178 PWs) bands (ev): -13.3841 -13.3841 -12.9263 -12.9263 -12.4375 -12.4375 -12.1518 -12.1518 -11.0179 -11.0179 -10.7426 -10.7426 -9.5964 -9.5964 -9.3167 -9.3167 -8.7097 -8.7097 -8.3925 -8.3925 -7.2613 -7.2613 -7.1682 -7.1682 -5.8299 -5.8299 -5.4230 -5.4230 -4.6100 -4.6100 -4.4317 -4.4317 -4.0393 -4.0393 -3.7180 -3.7180 -3.0121 -3.0121 -2.5498 -2.5498 -2.4783 -2.4783 -2.2810 -2.2810 -2.1671 -2.1671 -1.5207 -1.5207 -1.2481 -1.2481 -0.6833 -0.6833 -0.4440 -0.4440 -0.3039 -0.3039 0.0181 0.0181 0.1575 0.1575 0.2398 0.2398 0.3024 0.3024 0.8795 0.8795 0.9847 0.9847 1.1911 1.1911 1.7158 1.7158 2.1229 2.1229 2.4560 2.4560 2.7224 2.7224 2.8425 2.8425 2.9894 2.9894 3.1808 3.1808 3.3776 3.3776 3.5693 3.5693 4.2490 4.2490 5.0234 5.0234 5.0580 5.0580 5.1656 5.1656 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 0.9989 0.9989 0.1152 0.1152 0.0000 0.0000 0.0000 0.0000 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 0.2725-0.4056 ( 10188 PWs) bands (ev): -13.3709 -13.3709 -12.8733 -12.8733 -12.5204 -12.5204 -12.1824 -12.1824 -10.9864 -10.9864 -10.7252 -10.7252 -9.6664 -9.6664 -9.2588 -9.2588 -8.7344 -8.7344 -8.3601 -8.3601 -7.2152 -7.2152 -7.0962 -7.0962 -5.6639 -5.6639 -5.1237 -5.1237 -4.9127 -4.9127 -4.5942 -4.5942 -4.2731 -4.2731 -4.1469 -4.1469 -2.9289 -2.9289 -2.6771 -2.6771 -2.4534 -2.4534 -2.1926 -2.1926 -2.0635 -2.0635 -1.5483 -1.5483 -0.8484 -0.8484 -0.7288 -0.7288 -0.4598 -0.4598 -0.1653 -0.1653 -0.1178 -0.1178 0.1621 0.1621 0.3300 0.3300 0.5018 0.5018 0.8797 0.8797 1.1095 1.1095 1.3878 1.3878 1.9276 1.9276 2.0345 2.0345 2.3061 2.3061 2.6123 2.6123 2.7899 2.7899 2.8649 2.8649 3.1142 3.1142 3.3986 3.3986 3.7573 3.7573 4.2198 4.2198 4.8280 4.8280 5.1505 5.1505 5.2682 5.2682 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 0.8610 0.8610 0.0245 0.0245 0.0000 0.0000 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 0.2725-0.1204 ( 10176 PWs) bands (ev): -13.4577 -13.4577 -12.8238 -12.8238 -12.4989 -12.4989 -12.0683 -12.0683 -11.0254 -11.0254 -10.7467 -10.7467 -9.6450 -9.6450 -9.2691 -9.2691 -8.6984 -8.6984 -8.4814 -8.4814 -7.2940 -7.2940 -7.1439 -7.1439 -5.8384 -5.8384 -5.4748 -5.4748 -4.6410 -4.6410 -4.3414 -4.3414 -3.9840 -3.9840 -3.8436 -3.8436 -3.0311 -3.0311 -2.6721 -2.6721 -2.4085 -2.4085 -2.2306 -2.2306 -2.0880 -2.0880 -1.4644 -1.4644 -1.0239 -1.0239 -0.7345 -0.7345 -0.3371 -0.3371 -0.2546 -0.2546 -0.0567 -0.0567 0.2284 0.2284 0.2752 0.2752 0.3128 0.3128 0.9831 0.9831 1.0950 1.0950 1.1863 1.1863 1.7622 1.7622 2.0526 2.0526 2.2399 2.2399 2.5058 2.5058 2.6975 2.6975 2.9744 2.9744 3.1381 3.1381 3.3535 3.3535 3.4818 3.4818 4.3265 4.3265 4.8451 4.8451 5.0264 5.0264 5.2691 5.2691 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5449-0.3296 ( 10222 PWs) bands (ev): -13.3149 -13.3149 -13.1091 -13.1091 -12.3484 -12.3484 -12.0511 -12.0511 -11.0569 -11.0569 -10.7705 -10.7705 -9.5891 -9.5891 -9.3187 -9.3187 -8.6595 -8.6595 -8.4609 -8.4609 -7.2750 -7.2750 -7.2657 -7.2657 -5.8503 -5.8503 -5.6837 -5.6837 -4.5175 -4.5175 -4.1646 -4.1646 -3.7045 -3.7045 -3.5517 -3.5517 -2.7537 -2.7537 -2.7515 -2.7515 -2.4758 -2.4758 -2.4020 -2.4020 -2.0025 -2.0025 -1.9142 -1.9142 -1.0958 -1.0958 -0.9509 -0.9509 -0.3122 -0.3122 -0.2516 -0.2516 -0.1781 -0.1781 -0.0103 -0.0103 0.2375 0.2375 0.4705 0.4705 0.7458 0.7458 0.9071 0.9071 1.3256 1.3256 1.5456 1.5456 2.0102 2.0102 2.2152 2.2152 2.6957 2.6957 2.7565 2.7565 2.8761 2.8761 3.1606 3.1606 3.4981 3.4981 3.7420 3.7420 4.5451 4.5451 4.7225 4.7225 5.1964 5.1964 5.2498 5.2498 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 0.9998 0.9998 0.9863 0.9863 0.0109 0.0109 0.0000 0.0000 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 = 0.0000-0.5449-0.0444 ( 10192 PWs) bands (ev): -13.3108 -13.3108 -13.0599 -13.0599 -12.4445 -12.4445 -12.0569 -12.0569 -11.0219 -11.0219 -10.7576 -10.7576 -9.6482 -9.6482 -9.2618 -9.2618 -8.6541 -8.6541 -8.4868 -8.4868 -7.2520 -7.2520 -7.1548 -7.1548 -5.6504 -5.6504 -5.5845 -5.5845 -4.7078 -4.7078 -4.4329 -4.4329 -4.0149 -4.0149 -3.7661 -3.7661 -2.9208 -2.9208 -2.6673 -2.6673 -2.2901 -2.2901 -2.1867 -2.1867 -2.0466 -2.0466 -1.9553 -1.9553 -1.0611 -1.0611 -0.6652 -0.6652 -0.3318 -0.3318 -0.2655 -0.2655 -0.1435 -0.1435 0.1366 0.1366 0.2399 0.2399 0.4713 0.4713 0.9214 0.9214 1.0356 1.0356 1.2065 1.2065 1.6905 1.6905 2.1108 2.1108 2.2946 2.2946 2.6485 2.6485 2.7407 2.7407 3.0125 3.0125 3.1725 3.1725 3.2700 3.2700 3.4191 3.4191 4.6078 4.6078 4.7540 4.7540 5.1912 5.1912 5.2556 5.2556 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5449-0.8999 ( 10190 PWs) bands (ev): -13.2877 -13.2877 -13.0462 -13.0462 -12.4798 -12.4798 -12.1081 -12.1081 -10.9958 -10.9958 -10.7331 -10.7331 -9.7053 -9.7053 -9.2138 -9.2138 -8.6496 -8.6496 -8.4899 -8.4899 -7.2061 -7.2061 -7.0833 -7.0833 -5.5069 -5.5069 -5.3110 -5.3110 -4.8372 -4.8372 -4.7046 -4.7046 -4.3047 -4.3047 -4.1238 -4.1238 -2.8025 -2.8025 -2.7198 -2.7198 -2.3319 -2.3319 -2.1805 -2.1805 -1.9814 -1.9814 -1.9111 -1.9111 -0.6896 -0.6896 -0.6804 -0.6804 -0.3614 -0.3614 -0.2160 -0.2160 -0.0278 -0.0278 0.1266 0.1266 0.2037 0.2037 0.4659 0.4659 1.0209 1.0209 1.2026 1.2026 1.5718 1.5718 1.7579 1.7579 2.0574 2.0574 2.3900 2.3900 2.5013 2.5013 2.5800 2.5800 2.8803 2.8803 2.8933 2.8933 3.3086 3.3086 3.7665 3.7665 4.3225 4.3225 4.8055 4.8055 5.1769 5.1769 5.2806 5.2806 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 0.0080 0.0080 0.0031 0.0031 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 = 0.2500 0.1260 0.1053 ( 10181 PWs) bands (ev): -13.4658 -13.4658 -12.8936 -12.8936 -12.3849 -12.3849 -12.0472 -12.0472 -11.0698 -11.0698 -10.7591 -10.7591 -9.6282 -9.6282 -9.2628 -9.2628 -8.7694 -8.7694 -8.4300 -8.4300 -7.3769 -7.3769 -7.1887 -7.1887 -5.8275 -5.8275 -5.7127 -5.7127 -4.4253 -4.4253 -4.2570 -4.2570 -3.6541 -3.6541 -3.3982 -3.3982 -3.0417 -3.0417 -2.7231 -2.7231 -2.4452 -2.4452 -2.3654 -2.3654 -2.2630 -2.2630 -1.4566 -1.4566 -1.0691 -1.0691 -1.0401 -1.0401 -0.3454 -0.3454 -0.2957 -0.2957 -0.0987 -0.0987 0.0579 0.0579 0.1834 0.1834 0.4024 0.4024 0.8575 0.8575 1.0671 1.0671 1.3875 1.3875 1.7402 1.7402 2.0342 2.0342 2.2021 2.2021 2.3930 2.3930 2.5773 2.5773 2.8105 2.8105 3.0857 3.0857 3.5093 3.5093 3.8656 3.8656 4.1902 4.1902 5.0399 5.0399 5.1003 5.1003 5.2000 5.2000 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 0.5776 0.5776 0.0000 0.0000 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 = 0.2500 0.1260 0.3905 ( 10194 PWs) bands (ev): -13.3821 -13.3821 -12.9341 -12.9341 -12.4111 -12.4111 -12.1669 -12.1669 -11.0299 -11.0299 -10.7381 -10.7381 -9.6216 -9.6216 -9.2805 -9.2805 -8.7747 -8.7747 -8.3610 -8.3610 -7.2122 -7.2122 -7.1867 -7.1867 -5.7903 -5.7903 -5.4098 -5.4098 -4.6222 -4.6222 -4.3927 -4.3927 -4.1476 -4.1476 -3.7178 -3.7178 -3.0027 -3.0027 -2.5572 -2.5572 -2.4918 -2.4918 -2.2477 -2.2477 -2.1592 -2.1592 -1.5140 -1.5140 -1.2230 -1.2230 -0.7557 -0.7557 -0.4789 -0.4789 -0.3006 -0.3006 -0.0778 -0.0778 0.1292 0.1292 0.3036 0.3036 0.3914 0.3914 0.8929 0.8929 1.1072 1.1072 1.1776 1.1776 1.8934 1.8934 2.0817 2.0817 2.4308 2.4308 2.5921 2.5921 2.7488 2.7488 2.8169 2.8169 3.1797 3.1797 3.5045 3.5045 3.5516 3.5516 4.1988 4.1988 5.0578 5.0578 5.1156 5.1156 5.2612 5.2612 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 0.9922 0.9922 0.4596 0.4596 0.0000 0.0000 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 = 0.2500 0.1260-0.4650 ( 10190 PWs) bands (ev): -13.3636 -13.3636 -12.8751 -12.8751 -12.4994 -12.4994 -12.2079 -12.2079 -11.0143 -11.0143 -10.7116 -10.7116 -9.6819 -9.6819 -9.2992 -9.2992 -8.6788 -8.6788 -8.3437 -8.3437 -7.2056 -7.2056 -7.0620 -7.0620 -5.6759 -5.6759 -5.1268 -5.1268 -4.8962 -4.8962 -4.5096 -4.5096 -4.3059 -4.3059 -4.2281 -4.2281 -2.9565 -2.9565 -2.6725 -2.6725 -2.4304 -2.4304 -2.1997 -2.1997 -2.0618 -2.0618 -1.5548 -1.5548 -0.8894 -0.8894 -0.6721 -0.6721 -0.4854 -0.4854 -0.2627 -0.2627 -0.1751 -0.1751 0.2805 0.2805 0.3052 0.3052 0.3921 0.3921 0.9219 0.9219 1.1803 1.1803 1.3996 1.3996 1.9025 1.9025 2.0800 2.0800 2.3309 2.3309 2.3994 2.3994 2.7882 2.7882 2.9577 2.9577 3.0984 3.0984 3.4228 3.4228 3.7834 3.7834 4.2972 4.2972 4.9576 4.9576 5.1704 5.1705 5.2072 5.2072 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 0.8750 0.8750 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1260-0.1799 ( 10181 PWs) bands (ev): -13.4510 -13.4510 -12.8269 -12.8269 -12.4815 -12.4815 -12.0890 -12.0890 -11.0509 -11.0509 -10.7348 -10.7348 -9.6617 -9.6617 -9.3139 -9.3139 -8.5956 -8.5956 -8.4989 -8.4989 -7.3088 -7.3088 -7.1047 -7.1047 -5.8607 -5.8607 -5.4729 -5.4729 -4.5236 -4.5236 -4.3549 -4.3549 -4.0479 -4.0479 -3.8564 -3.8564 -2.9766 -2.9766 -2.7429 -2.7429 -2.4324 -2.4324 -2.2377 -2.2377 -2.0809 -2.0809 -1.4764 -1.4764 -1.1468 -1.1468 -0.7904 -0.7904 -0.2148 -0.2148 -0.1779 -0.1779 0.0285 0.0285 0.1448 0.1448 0.1884 0.1884 0.4090 0.4090 0.8674 0.8674 1.0637 1.0637 1.2219 1.2219 1.8494 1.8494 1.9127 1.9127 2.1856 2.1856 2.3548 2.3548 2.6715 2.6715 2.9708 2.9708 3.3162 3.3162 3.5193 3.5193 3.5992 3.5992 4.3432 4.3432 4.8933 4.8933 5.0121 5.0121 5.2073 5.2073 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3985 0.2701 ( 10179 PWs) bands (ev): -13.3083 -13.3083 -13.1181 -13.1181 -12.3319 -12.3319 -12.0579 -12.0579 -11.0783 -11.0783 -10.7610 -10.7610 -9.6102 -9.6102 -9.2695 -9.2695 -8.7325 -8.7325 -8.4296 -8.4296 -7.3153 -7.3153 -7.2206 -7.2206 -5.8733 -5.8733 -5.6074 -5.6074 -4.4649 -4.4649 -4.2361 -4.2361 -3.7035 -3.7035 -3.4774 -3.4774 -2.8397 -2.8397 -2.7349 -2.7349 -2.4721 -2.4721 -2.4264 -2.4264 -1.9936 -1.9936 -1.9636 -1.9636 -1.1105 -1.1105 -0.9683 -0.9683 -0.3457 -0.3457 -0.3040 -0.3040 -0.1406 -0.1406 0.0051 0.0051 0.2364 0.2364 0.3919 0.3919 0.8381 0.8381 1.0450 1.0450 1.3996 1.3996 1.6344 1.6344 2.0158 2.0158 2.1914 2.1914 2.6090 2.6090 2.6844 2.6844 2.8008 2.8008 3.0421 3.0421 3.5351 3.5351 3.8064 3.8064 4.6261 4.6261 4.6709 4.6709 5.2051 5.2051 5.2946 5.2946 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 0.9999 0.9999 0.7362 0.7362 0.0000 0.0000 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 = 0.2500 0.3985 0.5553 ( 10164 PWs) bands (ev): -13.2885 -13.2885 -13.0742 -13.0742 -12.4461 -12.4461 -12.0654 -12.0654 -11.0559 -11.0559 -10.7379 -10.7379 -9.6510 -9.6510 -9.2168 -9.2168 -8.7378 -8.7378 -8.4439 -8.4439 -7.2860 -7.2860 -7.1063 -7.1063 -5.6152 -5.6152 -5.5167 -5.5167 -4.7109 -4.7109 -4.4034 -4.4034 -4.0977 -4.0977 -3.8032 -3.8032 -2.9089 -2.9089 -2.6813 -2.6813 -2.3137 -2.3137 -2.1767 -2.1767 -2.0104 -2.0104 -1.9911 -1.9911 -1.1303 -1.1303 -0.7048 -0.7048 -0.3930 -0.3930 -0.2393 -0.2393 -0.0979 -0.0979 0.1810 0.1810 0.3229 0.3229 0.5697 0.5697 0.7388 0.7388 1.0226 1.0226 1.1531 1.1531 1.8149 1.8149 2.0954 2.0954 2.3835 2.3835 2.4699 2.4699 2.5850 2.5850 3.0473 3.0473 3.2209 3.2209 3.3459 3.3459 3.4241 3.4241 4.7096 4.7096 4.7478 4.7478 5.2268 5.2268 5.3169 5.3169 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.3985-0.3003 ( 10175 PWs) bands (ev): -13.2803 -13.2803 -13.0444 -13.0444 -12.4680 -12.4680 -12.1271 -12.1271 -11.0281 -11.0281 -10.7212 -10.7212 -9.7083 -9.7083 -9.2578 -9.2578 -8.5996 -8.5996 -8.4655 -8.4655 -7.2216 -7.2216 -7.0377 -7.0377 -5.5208 -5.5208 -5.3230 -5.3230 -4.7764 -4.7764 -4.6362 -4.6362 -4.3274 -4.3274 -4.2039 -4.2039 -2.8147 -2.8147 -2.7362 -2.7362 -2.3582 -2.3582 -2.2431 -2.2431 -2.0449 -2.0449 -1.8214 -1.8214 -0.7431 -0.7431 -0.6727 -0.6727 -0.3005 -0.3005 -0.1364 -0.1364 -0.0414 -0.0414 0.1347 0.1347 0.2473 0.2473 0.4615 0.4615 0.8810 0.8810 1.1889 1.1889 1.4865 1.4865 1.8585 1.8585 1.9966 1.9966 2.2195 2.2195 2.3379 2.3379 2.7357 2.7357 2.8987 2.8987 3.0156 3.0156 3.3556 3.3556 3.8222 3.8222 4.4512 4.4512 4.8182 4.8182 5.2308 5.2308 5.2560 5.2560 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 0.9970 0.9970 0.0021 0.0021 0.0000 0.0000 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 = 0.2500 0.3985-0.0151 ( 10171 PWs) bands (ev): -13.3179 -13.3179 -13.0565 -13.0565 -12.4121 -12.4121 -12.0750 -12.0750 -11.0406 -11.0406 -10.7557 -10.7557 -9.6625 -9.6625 -9.3045 -9.3045 -8.5995 -8.5995 -8.4724 -8.4724 -7.2458 -7.2458 -7.1399 -7.1399 -5.7571 -5.7571 -5.5414 -5.5414 -4.5518 -4.5518 -4.4378 -4.4378 -4.0780 -4.0780 -3.7743 -3.7743 -2.8660 -2.8660 -2.7077 -2.7077 -2.3549 -2.3549 -2.2511 -2.2511 -2.1033 -2.1033 -1.8669 -1.8669 -1.0942 -1.0942 -0.6908 -0.6908 -0.3542 -0.3542 -0.1335 -0.1335 -0.0546 -0.0546 0.0922 0.0922 0.2193 0.2193 0.3167 0.3167 1.0452 1.0452 1.0913 1.0913 1.2371 1.2371 1.6971 1.6971 2.1443 2.1443 2.2694 2.2694 2.4712 2.4712 2.7183 2.7183 2.8202 2.8202 3.2387 3.2387 3.3861 3.3861 3.5597 3.5597 4.6383 4.6383 4.7188 4.7188 5.1781 5.1781 5.2677 5.2677 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 0.9992 0.9992 0.3999 0.3999 0.0000 0.0000 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 = 0.2500-0.4189-0.2243 ( 10179 PWs) bands (ev): -13.4276 -13.4276 -12.9178 -12.9178 -12.4285 -12.4285 -12.0223 -12.0223 -11.1249 -11.1249 -10.7445 -10.7445 -9.5667 -9.5667 -9.2775 -9.2775 -8.7186 -8.7186 -8.4775 -8.4775 -7.4163 -7.4163 -7.1365 -7.1365 -5.8664 -5.8664 -5.6162 -5.6162 -4.5409 -4.5409 -4.1889 -4.1889 -3.6001 -3.6001 -3.4815 -3.4815 -2.9537 -2.9537 -2.7625 -2.7625 -2.4439 -2.4439 -2.3687 -2.3687 -2.2486 -2.2486 -1.4969 -1.4969 -1.1230 -1.1230 -1.0174 -1.0174 -0.3472 -0.3472 -0.2241 -0.2241 -0.1465 -0.1465 -0.0362 -0.0362 0.2125 0.2125 0.4298 0.4298 0.8364 0.8364 1.0332 1.0332 1.3748 1.3748 1.6323 1.6323 1.9841 1.9841 2.1714 2.1714 2.5056 2.5056 2.7261 2.7261 2.8672 2.8672 3.0513 3.0513 3.4350 3.4350 3.8170 3.8170 4.1995 4.1995 4.9336 4.9336 5.0873 5.0873 5.2156 5.2156 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 0.9985 0.9985 0.0207 0.0207 0.0000 0.0000 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 = 0.2500-0.4189 0.0609 ( 10195 PWs) bands (ev): -13.4181 -13.4181 -12.8526 -12.8526 -12.5266 -12.5266 -12.0490 -12.0490 -11.0952 -11.0952 -10.7287 -10.7287 -9.6103 -9.6103 -9.2356 -9.2356 -8.7227 -8.7227 -8.4987 -8.4987 -7.3153 -7.3153 -7.0807 -7.0807 -5.7673 -5.7673 -5.4089 -5.4089 -4.7389 -4.7389 -4.3207 -4.3207 -4.0088 -4.0088 -3.9057 -3.9057 -3.0157 -3.0157 -2.6614 -2.6614 -2.3606 -2.3606 -2.2126 -2.2126 -2.1074 -2.1074 -1.4841 -1.4841 -1.0348 -1.0348 -0.7523 -0.7523 -0.5012 -0.5012 -0.1810 -0.1810 -0.1092 -0.1092 0.1631 0.1631 0.2870 0.2870 0.3925 0.3925 0.9108 0.9108 1.1556 1.1556 1.3285 1.3285 1.7213 1.7213 2.2370 2.2370 2.3135 2.3135 2.3750 2.3750 2.4717 2.4717 2.9139 2.9139 3.1605 3.1605 3.3275 3.3275 3.3955 3.3955 4.2826 4.2826 4.9060 4.9060 5.0509 5.0509 5.3097 5.3097 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 0.0007 0.0007 0.0000 0.0000 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 = 0.2500-0.4189-0.7946 ( 10182 PWs) bands (ev): -13.3399 -13.3399 -12.9060 -12.9060 -12.5220 -12.5220 -12.1648 -12.1648 -11.0405 -11.0405 -10.7288 -10.7288 -9.6437 -9.6437 -9.3077 -9.3077 -8.6299 -8.6299 -8.4051 -8.4051 -7.1799 -7.1799 -7.0621 -7.0621 -5.6682 -5.6682 -5.2074 -5.2074 -4.7975 -4.7975 -4.5978 -4.5978 -4.3169 -4.3169 -4.1784 -4.1784 -2.9019 -2.9019 -2.7211 -2.7211 -2.4426 -2.4426 -2.3115 -2.3115 -1.9417 -1.9417 -1.5813 -1.5813 -0.7884 -0.7884 -0.6806 -0.6806 -0.4289 -0.4289 -0.1770 -0.1770 -0.0342 -0.0342 0.1147 0.1147 0.1634 0.1634 0.5043 0.5043 0.9413 0.9413 1.1177 1.1177 1.6144 1.6144 1.7733 1.7733 1.9672 1.9672 2.2743 2.2743 2.5411 2.5411 2.7171 2.7171 2.8592 2.8592 3.0774 3.0774 3.3624 3.3624 3.7826 3.7826 4.1681 4.1681 4.8158 4.8158 5.1725 5.1725 5.2569 5.2569 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 0.9992 0.9992 0.0366 0.0366 0.0000 0.0000 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 = 0.2500-0.4189-0.5094 ( 10182 PWs) bands (ev): -13.3518 -13.3518 -12.9595 -12.9595 -12.4380 -12.4380 -12.1358 -12.1358 -11.0768 -11.0768 -10.7378 -10.7378 -9.5709 -9.5709 -9.3659 -9.3659 -8.6197 -8.6197 -8.4206 -8.4206 -7.2402 -7.2402 -7.1413 -7.1413 -5.8564 -5.8564 -5.4194 -5.4194 -4.5740 -4.5740 -4.4006 -4.4006 -4.0976 -4.0976 -3.7201 -3.7201 -2.9727 -2.9727 -2.6005 -2.6005 -2.5299 -2.5299 -2.3140 -2.3140 -2.1401 -2.1401 -1.5248 -1.5248 -1.2342 -1.2342 -0.6440 -0.6440 -0.4643 -0.4643 -0.1234 -0.1234 -0.0690 -0.0690 0.1261 0.1261 0.2127 0.2127 0.4462 0.4462 0.6999 0.6999 1.0572 1.0572 1.2900 1.2900 1.7527 1.7527 1.9142 1.9142 2.1702 2.1702 2.7543 2.7543 2.7879 2.7879 3.1376 3.1376 3.2079 3.2079 3.3225 3.3225 3.6996 3.6996 4.1963 4.1963 4.9660 4.9660 5.0763 5.0763 5.2183 5.2183 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 0.9883 0.9883 0.8776 0.8776 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1464-0.0595 ( 10186 PWs) bands (ev): -13.5213 -13.5213 -12.6805 -12.6805 -12.5564 -12.5564 -12.0124 -12.0124 -11.1172 -11.1172 -10.7434 -10.7434 -9.5745 -9.5745 -9.2977 -9.2977 -8.7115 -8.7115 -8.5049 -8.5049 -7.4526 -7.4526 -7.1284 -7.1284 -5.8155 -5.8155 -5.7295 -5.7295 -4.5258 -4.5258 -4.1919 -4.1919 -3.4982 -3.4982 -3.4000 -3.4000 -3.1481 -3.1481 -2.7382 -2.7382 -2.5084 -2.5084 -2.3706 -2.3706 -2.2273 -2.2273 -1.2626 -1.2626 -1.0789 -1.0789 -0.9650 -0.9650 -0.4549 -0.4549 -0.2270 -0.2270 -0.0814 -0.0814 0.1639 0.1639 0.2268 0.2268 0.2930 0.2930 0.8098 0.8098 1.1505 1.1505 1.3016 1.3016 1.6356 1.6356 2.0939 2.0939 2.2008 2.2008 2.2939 2.2939 2.5581 2.5581 2.8604 2.8604 3.1100 3.1100 3.4887 3.4887 3.8579 3.8579 3.9757 3.9757 4.8616 4.8616 5.0469 5.0469 5.1839 5.1839 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 0.0338 0.0338 0.0000 0.0000 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 = 0.2500-0.1464 0.2257 ( 10187 PWs) bands (ev): -13.4667 -13.4667 -12.6943 -12.6943 -12.5721 -12.5721 -12.1335 -12.1335 -11.0712 -11.0712 -10.7277 -10.7277 -9.5834 -9.5834 -9.2835 -9.2835 -8.8071 -8.8071 -8.3760 -8.3760 -7.2825 -7.2825 -7.1215 -7.1215 -5.8663 -5.8663 -5.3805 -5.3805 -4.6503 -4.6503 -4.3216 -4.3216 -4.0934 -4.0934 -3.7646 -3.7646 -3.0496 -3.0496 -2.7752 -2.7752 -2.4511 -2.4511 -2.1686 -2.1686 -2.1420 -2.1420 -1.1999 -1.1999 -1.1386 -1.1386 -0.7558 -0.7558 -0.3392 -0.3392 -0.2657 -0.2657 -0.1577 -0.1577 0.0140 0.0140 0.3771 0.3771 0.5113 0.5113 0.7448 0.7448 1.1726 1.1726 1.2268 1.2268 1.7802 1.7802 2.0272 2.0272 2.2389 2.2389 2.4539 2.4539 2.6496 2.6496 3.0886 3.0886 3.1446 3.1446 3.4419 3.4419 3.6879 3.6879 3.8935 3.8935 4.8552 4.8552 5.0282 5.0282 5.2565 5.2566 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1464-0.6298 ( 10210 PWs) bands (ev): -13.3950 -13.3950 -12.6672 -12.6672 -12.6414 -12.6414 -12.2560 -12.2560 -11.0272 -11.0272 -10.7186 -10.7186 -9.5741 -9.5741 -9.4066 -9.4066 -8.6539 -8.6539 -8.3236 -8.3236 -7.1348 -7.1348 -7.1160 -7.1160 -5.7583 -5.7583 -5.0832 -5.0832 -4.9024 -4.9024 -4.5057 -4.5057 -4.2692 -4.2692 -4.1945 -4.1945 -3.0008 -3.0008 -2.6514 -2.6514 -2.5243 -2.5243 -2.2772 -2.2772 -2.0032 -2.0032 -1.2674 -1.2674 -0.9159 -0.9159 -0.7191 -0.7191 -0.6520 -0.6520 -0.3609 -0.3609 0.1046 0.1046 0.2116 0.2116 0.2211 0.2211 0.3693 0.3693 0.8533 0.8533 1.0793 1.0793 1.5326 1.5326 1.8660 1.8660 2.1513 2.1513 2.2582 2.2582 2.4676 2.4676 2.9163 2.9163 3.0339 3.0339 3.2287 3.2287 3.4421 3.4421 3.6143 3.6143 4.0007 4.0007 4.8772 4.8772 5.1259 5.1259 5.1981 5.1981 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1464-0.3447 ( 10190 PWs) bands (ev): -13.4607 -13.4607 -12.6835 -12.6835 -12.5792 -12.5792 -12.1489 -12.1489 -11.0857 -11.0857 -10.7179 -10.7179 -9.5795 -9.5795 -9.3476 -9.3476 -8.6621 -8.6621 -8.4231 -8.4231 -7.3066 -7.3066 -7.1030 -7.1030 -5.9171 -5.9171 -5.3976 -5.3976 -4.5381 -4.5381 -4.3309 -4.3309 -4.0916 -4.0916 -3.7719 -3.7719 -2.9912 -2.9912 -2.7788 -2.7788 -2.4119 -2.4119 -2.2301 -2.2301 -2.1843 -2.1843 -1.2827 -1.2827 -1.1732 -1.1732 -0.7325 -0.7325 -0.3698 -0.3698 -0.1976 -0.1976 -0.1214 -0.1214 -0.0454 -0.0454 0.2096 0.2096 0.3621 0.3621 0.8935 0.8935 1.1424 1.1424 1.2112 1.2112 1.6972 1.6972 2.2463 2.2463 2.3715 2.3715 2.5171 2.5171 2.6483 2.6483 2.9160 2.9160 3.2022 3.2022 3.5259 3.5259 3.8027 3.8027 3.9094 3.9094 4.7782 4.7782 5.1067 5.1067 5.1364 5.1364 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 0.0006 0.0006 0.0000 0.0000 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 =-0.5000-0.2521-0.2106 ( 10146 PWs) bands (ev): -13.2947 -13.2947 -13.1365 -13.1365 -12.3113 -12.3113 -12.0684 -12.0684 -11.0844 -11.0844 -10.7583 -10.7583 -9.6430 -9.6430 -9.2238 -9.2238 -8.7998 -8.7998 -8.4043 -8.4043 -7.3205 -7.3205 -7.1815 -7.1815 -5.7800 -5.7800 -5.6609 -5.6609 -4.5252 -4.5252 -4.2543 -4.2543 -3.6934 -3.6934 -3.4108 -3.4108 -2.8596 -2.8596 -2.7179 -2.7179 -2.4817 -2.4817 -2.3817 -2.3817 -2.0222 -2.0222 -1.9988 -1.9988 -1.0559 -1.0559 -1.0210 -1.0210 -0.4136 -0.4136 -0.3848 -0.3848 -0.2090 -0.2090 -0.0551 -0.0551 0.3541 0.3541 0.3986 0.3986 1.0293 1.0293 1.0877 1.0877 1.4388 1.4388 1.6792 1.6792 2.1215 2.1215 2.1711 2.1711 2.3837 2.3837 2.6201 2.6201 2.7351 2.7351 3.0072 3.0072 3.5584 3.5584 3.8629 3.8629 4.6084 4.6084 4.7255 4.7255 5.1990 5.1990 5.3442 5.3442 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 0.9971 0.9971 0.0000 0.0000 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 =-0.5000-0.2521 0.0746 ( 10158 PWs) bands (ev): -13.2922 -13.2922 -13.0769 -13.0769 -12.4110 -12.4110 -12.0856 -12.0856 -11.0603 -11.0603 -10.7403 -10.7403 -9.6857 -9.6857 -9.2725 -9.2725 -8.6752 -8.6752 -8.4173 -8.4173 -7.2492 -7.2492 -7.1008 -7.1008 -5.6314 -5.6314 -5.5664 -5.5664 -4.6534 -4.6534 -4.3859 -4.3859 -4.1487 -4.1487 -3.7874 -3.7874 -2.8674 -2.8674 -2.7302 -2.7302 -2.2903 -2.2903 -2.2421 -2.2421 -2.0476 -2.0476 -1.8997 -1.8997 -1.1411 -1.1411 -0.7634 -0.7634 -0.3810 -0.3810 -0.3265 -0.3265 -0.0176 -0.0176 0.1573 0.1573 0.3257 0.3257 0.4485 0.4485 0.9455 0.9455 1.0778 1.0778 1.2613 1.2613 1.6852 1.6852 2.1835 2.1835 2.2248 2.2248 2.3801 2.3801 2.5844 2.5844 2.8830 2.8830 3.3239 3.3239 3.4172 3.4172 3.5510 3.5510 4.6864 4.6864 4.7625 4.7625 5.2071 5.2071 5.3454 5.3454 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 0.0066 0.0066 0.0000 0.0000 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 =-0.5000-0.2521-0.7810 ( 10188 PWs) bands (ev): -13.2679 -13.2679 -13.0504 -13.0504 -12.4515 -12.4515 -12.1499 -12.1499 -11.0464 -11.0464 -10.7110 -10.7110 -9.7339 -9.7339 -9.3048 -9.3048 -8.5214 -8.5214 -8.4555 -8.4555 -7.1970 -7.1970 -7.0163 -7.0163 -5.5179 -5.5179 -5.3319 -5.3319 -4.6992 -4.6992 -4.6802 -4.6802 -4.3609 -4.3609 -4.2414 -4.2414 -2.8180 -2.8180 -2.7849 -2.7849 -2.2942 -2.2942 -2.2370 -2.2370 -2.0005 -2.0005 -1.9475 -1.9475 -0.7689 -0.7689 -0.5670 -0.5670 -0.2874 -0.2874 -0.1985 -0.1985 0.0567 0.0567 0.0764 0.0764 0.2621 0.2621 0.5198 0.5198 0.7029 0.7029 1.2108 1.2108 1.5372 1.5372 1.7771 1.7771 1.9488 1.9488 2.0419 2.0419 2.3608 2.3608 2.7402 2.7402 3.0414 3.0414 3.0422 3.0422 3.3456 3.3456 3.8460 3.8460 4.6524 4.6524 4.8372 4.8372 5.2285 5.2285 5.2483 5.2483 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 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 0.0204-0.0458 ( 10163 PWs) bands (ev): -13.4248 -13.4248 -12.9258 -12.9258 -12.4124 -12.4124 -12.0264 -12.0264 -11.1370 -11.1370 -10.7402 -10.7402 -9.5952 -9.5952 -9.2274 -9.2274 -8.8046 -8.8046 -8.4328 -8.4328 -7.4170 -7.4170 -7.1151 -7.1151 -5.8295 -5.8295 -5.6002 -5.6002 -4.5610 -4.5610 -4.2373 -4.2373 -3.6037 -3.6037 -3.3836 -3.3836 -3.0053 -3.0053 -2.7562 -2.7562 -2.4410 -2.4410 -2.3737 -2.3737 -2.3008 -2.3008 -1.4736 -1.4736 -1.1464 -1.1464 -1.0349 -1.0349 -0.4548 -0.4548 -0.2710 -0.2710 -0.1095 -0.1095 -0.0349 -0.0349 0.3400 0.3400 0.5546 0.5546 0.7028 0.7028 1.3323 1.3323 1.4162 1.4162 1.5476 1.5476 1.9143 1.9143 2.1472 2.1472 2.2857 2.2857 2.5192 2.5192 2.9114 2.9114 3.1422 3.1422 3.5879 3.5879 3.8125 3.8125 4.2169 4.2169 4.9703 4.9703 5.1133 5.1133 5.1778 5.1778 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 0.0008 0.0008 0.0000 0.0000 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 0.0204 0.2393 ( 10173 PWs) bands (ev): -13.4106 -13.4106 -12.8562 -12.8562 -12.5110 -12.5110 -12.0685 -12.0685 -11.1172 -11.1172 -10.7189 -10.7189 -9.6315 -9.6315 -9.2772 -9.2772 -8.6428 -8.6428 -8.4936 -8.4936 -7.3167 -7.3167 -7.0578 -7.0578 -5.7833 -5.7833 -5.4009 -5.4009 -4.6727 -4.6727 -4.3032 -4.3032 -4.0655 -4.0655 -3.9142 -3.9142 -2.9546 -2.9546 -2.7399 -2.7399 -2.3412 -2.3412 -2.2617 -2.2617 -2.1087 -2.1087 -1.5012 -1.5012 -1.1430 -1.1430 -0.7672 -0.7672 -0.4790 -0.4790 -0.0618 -0.0618 -0.0169 -0.0169 0.1168 0.1168 0.2325 0.2325 0.3758 0.3758 0.8642 0.8642 1.0943 1.0943 1.5304 1.5304 1.6137 1.6137 2.0414 2.0414 2.1617 2.1617 2.3570 2.3570 2.5525 2.5525 2.9045 2.9045 3.3051 3.3051 3.4692 3.4692 3.5148 3.5148 4.3081 4.3081 4.9206 4.9206 5.0597 5.0597 5.2616 5.2616 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 0.0014 0.0014 0.0000 0.0000 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 0.0204-0.6162 ( 10181 PWs) bands (ev): -13.3319 -13.3319 -12.9081 -12.9081 -12.5030 -12.5030 -12.1892 -12.1892 -11.0639 -11.0639 -10.7195 -10.7195 -9.6620 -9.6620 -9.3365 -9.3365 -8.5828 -8.5828 -8.3855 -8.3855 -7.1728 -7.1728 -7.0336 -7.0336 -5.6738 -5.6738 -5.2085 -5.2085 -4.7559 -4.7559 -4.5428 -4.5428 -4.3602 -4.3602 -4.2371 -4.2371 -2.9264 -2.9264 -2.7499 -2.7499 -2.4342 -2.4342 -2.3180 -2.3180 -1.9338 -1.9338 -1.5504 -1.5504 -0.8277 -0.8277 -0.7058 -0.7058 -0.3711 -0.3711 -0.1593 -0.1593 -0.1292 -0.1292 0.1108 0.1108 0.1745 0.1745 0.4014 0.4014 0.9246 0.9246 1.2564 1.2564 1.5098 1.5098 1.7886 1.7886 2.0184 2.0184 2.2894 2.2894 2.5051 2.5051 2.6572 2.6572 2.9135 2.9135 3.0332 3.0332 3.4114 3.4114 3.7995 3.7995 4.2239 4.2239 4.9265 4.9265 5.1399 5.1399 5.2738 5.2738 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 0.0007 0.0007 0.0000 0.0000 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 0.0204-0.3310 ( 10172 PWs) bands (ev): -13.3489 -13.3489 -12.9680 -12.9680 -12.4145 -12.4145 -12.1478 -12.1478 -11.0840 -11.0840 -10.7396 -10.7396 -9.5973 -9.5973 -9.3377 -9.3377 -8.6795 -8.6795 -8.3835 -8.3835 -7.2354 -7.2354 -7.1130 -7.1130 -5.8231 -5.8231 -5.4005 -5.4005 -4.5785 -4.5785 -4.3734 -4.3734 -4.2028 -4.2028 -3.7175 -3.7175 -2.9668 -2.9668 -2.6179 -2.6179 -2.5514 -2.5514 -2.2755 -2.2755 -2.1270 -2.1270 -1.5027 -1.5027 -1.1839 -1.1839 -0.7464 -0.7464 -0.5225 -0.5225 -0.1841 -0.1841 -0.0817 -0.0817 0.1297 0.1297 0.3043 0.3043 0.4249 0.4249 0.8393 0.8393 1.1569 1.1569 1.3503 1.3503 1.5752 1.5752 2.0514 2.0514 2.2147 2.2147 2.4555 2.4555 2.7857 2.7857 3.0662 3.0662 3.2456 3.2456 3.3926 3.3926 3.6556 3.6556 4.1351 4.1351 5.0104 5.0104 5.1442 5.1442 5.2607 5.2607 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 0.8943 0.8943 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7970-0.5402 ( 10186 PWs) bands (ev): -13.4896 -13.4896 -12.6999 -12.6999 -12.5810 -12.5810 -11.9984 -11.9984 -11.1809 -11.1809 -10.7289 -10.7289 -9.5305 -9.5305 -9.2646 -9.2646 -8.7585 -8.7585 -8.5008 -8.5008 -7.4802 -7.4802 -7.0810 -7.0810 -5.8552 -5.8552 -5.5672 -5.5672 -4.6045 -4.6045 -4.2161 -4.2161 -3.4271 -3.4271 -3.4004 -3.4004 -3.0997 -3.0997 -2.8327 -2.8327 -2.4270 -2.4270 -2.3971 -2.3971 -2.2628 -2.2628 -1.3655 -1.3655 -1.1089 -1.1089 -0.9544 -0.9544 -0.5336 -0.5336 -0.2650 -0.2650 -0.1149 -0.1149 0.1724 0.1724 0.1819 0.1819 0.3506 0.3506 0.8587 0.8587 1.2906 1.2906 1.5236 1.5236 1.5596 1.5596 1.8714 1.8714 2.1505 2.1505 2.4144 2.4144 2.4545 2.4545 2.8527 2.8527 3.0547 3.0547 3.4561 3.4561 3.9196 3.9196 3.9865 3.9865 4.8411 4.8411 4.9851 4.9851 5.1440 5.1440 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 0.0579 0.0579 0.0000 0.0000 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 =-0.5000-0.7970-0.2550 ( 10173 PWs) bands (ev): -13.4352 -13.4352 -12.7092 -12.7092 -12.5969 -12.5969 -12.1180 -12.1180 -11.1393 -11.1393 -10.7195 -10.7195 -9.5386 -9.5386 -9.3333 -9.3333 -8.6997 -8.6997 -8.4219 -8.4219 -7.3122 -7.3122 -7.0600 -7.0600 -5.8829 -5.8829 -5.3270 -5.3270 -4.5977 -4.5977 -4.3091 -4.3091 -4.1533 -4.1533 -3.7931 -3.7931 -2.9930 -2.9930 -2.7779 -2.7779 -2.4731 -2.4731 -2.2657 -2.2657 -2.1283 -2.1283 -1.2158 -1.2158 -1.1650 -1.1650 -0.7580 -0.7580 -0.2983 -0.2983 -0.2451 -0.2451 -0.1400 -0.1400 -0.0057 -0.0057 0.2302 0.2302 0.4233 0.4233 0.7724 0.7724 1.2464 1.2464 1.3846 1.3846 1.6805 1.6805 2.0143 2.0143 2.1378 2.1378 2.4858 2.4858 2.6957 2.6957 3.0489 3.0489 3.1503 3.1503 3.4298 3.4298 3.6868 3.6868 3.9239 3.9239 4.8154 4.8154 5.0826 5.0826 5.2375 5.2375 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7970-1.1105 ( 10182 PWs) bands (ev): -13.3713 -13.3713 -12.6911 -12.6911 -12.6529 -12.6529 -12.2289 -12.2289 -11.0776 -11.0776 -10.7329 -10.7329 -9.5334 -9.5334 -9.4408 -9.4408 -8.5774 -8.5774 -8.3618 -8.3618 -7.1376 -7.1376 -7.0618 -7.0618 -5.7669 -5.7669 -5.1501 -5.1501 -4.7651 -4.7651 -4.4890 -4.4890 -4.3123 -4.3123 -4.2321 -4.2321 -2.9763 -2.9763 -2.7062 -2.7062 -2.6885 -2.6885 -2.3152 -2.3152 -1.8538 -1.8538 -1.2998 -1.2998 -0.8170 -0.8170 -0.8122 -0.8122 -0.5655 -0.5655 -0.0929 -0.0929 0.0213 0.0213 0.1342 0.1342 0.2703 0.2703 0.3829 0.3829 0.8826 0.8826 1.0050 1.0050 1.5775 1.5775 1.8047 1.8047 1.9426 1.9426 1.9616 1.9616 2.7146 2.7146 2.8387 2.8387 3.1019 3.1019 3.2636 3.2636 3.4131 3.4131 3.5492 3.5492 4.0039 4.0039 4.8397 4.8397 5.0776 5.0776 5.2465 5.2465 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 0.9994 0.9994 0.1464 0.1464 0.0000 0.0000 0.0000 0.0000 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 2.8147 ev ! total energy = -239.63441079 Ry Harris-Foulkes estimate = -239.63441079 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.34340639 Ry hartree contribution = 66.54572108 Ry xc contribution = -78.55977131 Ry ewald contribution = -155.27659465 Ry smearing contrib. (-TS) = -0.00035952 Ry convergence has been achieved in 16 iterations Writing output data file H2C3S.save init_run : 19.67s CPU 10.57s WALL ( 1 calls) electrons : 524.52s CPU 303.97s WALL ( 1 calls) Called by init_run: wfcinit : 17.92s CPU 9.36s WALL ( 1 calls) potinit : 0.27s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 417.90s CPU 247.91s WALL ( 16 calls) sum_band : 99.30s CPU 51.56s WALL ( 16 calls) v_of_rho : 0.45s CPU 0.23s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.43s CPU 0.22s WALL ( 17 calls) newd : 6.43s CPU 3.88s WALL ( 17 calls) mix_rho : 0.32s CPU 0.18s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.98s CPU 1.04s WALL ( 1188 calls) cegterg : 396.94s CPU 237.06s WALL ( 576 calls) Called by sum_band: sum_band:bec : 11.88s CPU 6.03s WALL ( 576 calls) addusdens : 3.32s CPU 2.22s WALL ( 16 calls) Called by *egterg: h_psi : 284.60s CPU 157.68s WALL ( 2258 calls) s_psi : 33.15s CPU 19.53s WALL ( 2258 calls) g_psi : 0.59s CPU 0.31s WALL ( 1646 calls) cdiaghg : 46.75s CPU 36.88s WALL ( 2222 calls) cegterg:over : 13.61s CPU 9.82s WALL ( 1646 calls) cegterg:upda : 13.62s CPU 8.53s WALL ( 1646 calls) cegterg:last : 3.04s CPU 2.88s WALL ( 576 calls) cdiaghg:chol : 2.47s CPU 2.15s WALL ( 2222 calls) cdiaghg:inve : 1.99s CPU 1.56s WALL ( 2222 calls) cdiaghg:para : 3.14s CPU 2.64s WALL ( 4444 calls) Called by h_psi: h_psi:vloc : 221.85s CPU 121.42s WALL ( 2258 calls) h_psi:vnl : 61.69s CPU 35.67s WALL ( 2258 calls) add_vuspsi : 32.12s CPU 18.46s WALL ( 2258 calls) General routines calbec : 43.02s CPU 24.10s WALL ( 2834 calls) fft : 0.96s CPU 0.54s WALL ( 511 calls) ffts : 0.12s CPU 0.06s WALL ( 132 calls) fftw : 260.66s CPU 140.95s WALL ( 688484 calls) interpolate : 0.32s CPU 0.17s WALL ( 132 calls) Parallel routines fft_scatter : 115.90s CPU 64.58s WALL ( 689127 calls) PWSCF : 9m11.07s CPU 5m25.44s WALL This run was terminated on: 0:31:28 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=