Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 141 107 28 7323 4834 673 Max 142 108 29 7327 4859 678 Sum 5101 3871 1043 263697 174681 24371 bravais-lattice index = 14 lattice parameter (alat) = 16.6056 a.u. unit-cell volume = 4146.7297 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.605591 celldm(2)= 1.000000 celldm(3)= 1.003949 celldm(4)= 0.274181 celldm(5)= 0.274181 celldm(6)= 0.279148 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.279148 0.960248 0.000000 ) a(3) = ( 0.275263 0.206638 0.943103 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.290704 -0.228175 ) b(2) = ( 0.000000 1.041397 -0.228175 ) b(3) = ( 0.000000 0.000000 1.060329 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3534431), wk = 0.0740741 k( 3) = ( 0.0000000 0.3471325 -0.0760584), wk = 0.0740741 k( 4) = ( 0.0000000 0.3471325 0.2773847), wk = 0.0740741 k( 5) = ( 0.0000000 0.3471325 -0.4295015), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0969013 -0.0760584), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0969013 0.2773847), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0969013 -0.4295015), wk = 0.0740741 k( 9) = ( 0.3333333 0.2502312 -0.1521168), wk = 0.0740741 k( 10) = ( 0.3333333 0.2502312 0.2013263), wk = 0.0740741 k( 11) = ( 0.3333333 0.2502312 -0.5055599), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4440337 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4440337 0.3534431), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4440337 -0.3534431), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 263697 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 174681 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.41 Mb ( 1256, 178) NL pseudopotentials 7.17 Mb ( 628, 748) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7325) G-vector shells 0.05 Mb ( 7185) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.65 Mb ( 1256, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 4.06 Mb ( 748, 2, 178) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 147.99864, renormalised to 148.00000 Starting wfc are 176 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 13.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs total energy = -704.67759860 Ry Harris-Foulkes estimate = -705.73391804 Ry estimated scf accuracy < 1.42541297 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-04, avg # of iterations = 3.6 total cpu time spent up to now is 92.9 secs total energy = -704.83721664 Ry Harris-Foulkes estimate = -705.69349538 Ry estimated scf accuracy < 1.75397447 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-04, avg # of iterations = 2.7 total cpu time spent up to now is 118.5 secs total energy = -705.23853900 Ry Harris-Foulkes estimate = -705.28108696 Ry estimated scf accuracy < 0.09045061 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-05, avg # of iterations = 4.3 total cpu time spent up to now is 148.3 secs total energy = -705.25913749 Ry Harris-Foulkes estimate = -705.26657128 Ry estimated scf accuracy < 0.01509799 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.4 total cpu time spent up to now is 173.8 secs total energy = -705.26262378 Ry Harris-Foulkes estimate = -705.26299858 Ry estimated scf accuracy < 0.00085913 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 3.5 total cpu time spent up to now is 201.4 secs total energy = -705.26284319 Ry Harris-Foulkes estimate = -705.26288147 Ry estimated scf accuracy < 0.00008066 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 226.6 secs total energy = -705.26286932 Ry Harris-Foulkes estimate = -705.26287020 Ry estimated scf accuracy < 0.00001187 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 2.1 total cpu time spent up to now is 252.0 secs total energy = -705.26288022 Ry Harris-Foulkes estimate = -705.26287518 Ry estimated scf accuracy < 0.00000457 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.1 total cpu time spent up to now is 277.2 secs total energy = -705.26288017 Ry Harris-Foulkes estimate = -705.26288308 Ry estimated scf accuracy < 0.00000373 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 298.8 secs total energy = -705.26282559 Ry Harris-Foulkes estimate = -705.26288034 Ry estimated scf accuracy < 0.00000352 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 326.8 secs total energy = -705.26285405 Ry Harris-Foulkes estimate = -705.26285781 Ry estimated scf accuracy < 0.00000108 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 354.4 secs total energy = -705.26286060 Ry Harris-Foulkes estimate = -705.26285932 Ry estimated scf accuracy < 0.00000054 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 376.3 secs total energy = -705.26285886 Ry Harris-Foulkes estimate = -705.26286064 Ry estimated scf accuracy < 0.00000058 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 401.6 secs total energy = -705.26285167 Ry Harris-Foulkes estimate = -705.26285938 Ry estimated scf accuracy < 0.00000049 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 430.1 secs total energy = -705.26285541 Ry Harris-Foulkes estimate = -705.26285659 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 458.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21799 PWs) bands (ev): -17.7232 -17.7232 -17.7174 -17.7174 -14.6678 -14.6678 -14.6556 -14.6556 -14.6147 -14.6147 -14.6023 -14.6023 -13.8286 -13.8286 -13.2433 -13.2433 -12.5623 -12.5623 -12.5334 -12.5334 -12.5223 -12.5223 -12.0427 -12.0427 -12.0378 -12.0378 -11.9832 -11.9832 -11.9579 -11.9579 -11.8935 -11.8935 -11.5037 -11.5037 -11.4709 -11.4709 -10.4400 -10.4400 -10.4133 -10.4133 -6.8015 -6.8015 -6.3041 -6.3041 -5.6878 -5.6878 -5.6753 -5.6753 -5.6678 -5.6678 -5.6550 -5.6550 -4.6356 -4.6356 -4.5662 -4.5662 -3.0573 -3.0573 -2.8840 -2.8840 -2.8194 -2.8194 -2.5214 -2.5214 -2.3578 -2.3578 -2.3110 -2.3110 -2.2425 -2.2425 -2.2178 -2.2178 -2.0936 -2.0936 -2.0568 -2.0568 -1.6156 -1.6156 -1.5923 -1.5923 -1.1324 -1.1324 -1.1280 -1.1280 -1.0749 -1.0749 -1.0365 -1.0365 -0.8864 -0.8864 -0.8474 -0.8474 -0.8284 -0.8284 -0.8225 -0.8225 -0.7774 -0.7774 -0.6076 -0.6076 -0.5888 -0.5888 -0.2110 -0.2110 -0.1860 -0.1860 -0.0508 -0.0508 0.0167 0.0167 0.0431 0.0431 0.0709 0.0709 0.0989 0.0989 0.1177 0.1177 0.1209 0.1209 0.1483 0.1483 0.1589 0.1589 0.6030 0.6030 0.6562 0.6562 0.6741 0.6741 0.6994 0.6994 0.7263 0.7263 0.7748 0.7748 0.8620 0.8620 0.8967 0.8967 0.9428 0.9428 1.2598 1.2598 1.3176 1.3176 1.4242 1.4242 3.4091 3.4091 3.4980 3.4980 3.5831 3.5831 3.7039 3.7039 3.9109 3.9109 3.9266 3.9266 3.9421 3.9421 3.9558 3.9558 6.9221 6.9221 7.4018 7.4018 7.4475 7.4475 7.4720 7.4720 7.9609 7.9609 8.0339 8.0339 8.1839 8.1839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3534 ( 21837 PWs) bands (ev): -17.7218 -17.7218 -17.7186 -17.7186 -14.6671 -14.6671 -14.6564 -14.6564 -14.6128 -14.6128 -14.6073 -14.6073 -13.8242 -13.8242 -13.2497 -13.2497 -12.5553 -12.5553 -12.5256 -12.5256 -12.5192 -12.5192 -12.0726 -12.0726 -12.0607 -12.0607 -11.9607 -11.9607 -11.9367 -11.9367 -11.9067 -11.9067 -11.5041 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6.9608 6.9608 7.3736 7.3736 7.4605 7.4605 7.5564 7.5564 7.8586 7.8586 8.1659 8.1659 8.3486 8.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3471-0.0761 ( 21826 PWs) bands (ev): -17.7217 -17.7217 -17.7186 -17.7186 -14.6659 -14.6659 -14.6600 -14.6600 -14.6136 -14.6136 -14.6042 -14.6042 -13.8240 -13.8240 -13.2495 -13.2495 -12.5577 -12.5577 -12.5284 -12.5284 -12.5139 -12.5139 -12.0668 -12.0668 -12.0587 -12.0587 -11.9873 -11.9873 -11.9442 -11.9442 -11.8801 -11.8801 -11.4977 -11.4977 -11.4688 -11.4688 -10.4316 -10.4316 -10.4145 -10.4145 -6.7945 -6.7945 -6.3135 -6.3135 -5.6881 -5.6881 -5.6826 -5.6826 -5.6667 -5.6667 -5.6594 -5.6594 -4.6296 -4.6296 -4.5889 -4.5889 -3.0575 -3.0575 -2.8771 -2.8771 -2.8422 -2.8422 -2.6583 -2.6583 -2.4394 -2.4394 -2.3271 -2.3271 -2.2275 -2.2275 -2.1313 -2.1313 -2.1011 -2.1011 -1.9438 -1.9438 -1.5315 -1.5315 -1.4055 -1.4055 -1.2236 -1.2236 -1.1659 -1.1659 -1.1436 -1.1436 -1.0509 -1.0509 -1.0144 -1.0144 -0.8782 -0.8782 -0.8379 -0.8379 -0.6724 -0.6724 -0.5900 -0.5900 -0.5538 -0.5538 -0.5234 -0.5234 -0.3144 -0.3144 -0.1368 -0.1368 -0.1027 -0.1027 -0.0374 -0.0374 0.0246 0.0246 0.0453 0.0453 0.0652 0.0652 0.1119 0.1119 0.1807 0.1807 0.2070 0.2070 0.2684 0.2684 0.4807 0.4807 0.6138 0.6138 0.6371 0.6371 0.6936 0.6936 0.7207 0.7207 0.7672 0.7672 0.8087 0.8087 0.8667 0.8667 0.9861 0.9861 1.2444 1.2444 1.3001 1.3001 1.3650 1.3650 3.4971 3.4971 3.5653 3.5653 3.6016 3.6016 3.7432 3.7432 3.8304 3.8304 3.8982 3.8982 3.9332 3.9332 3.9497 3.9497 6.9576 6.9576 7.3979 7.3979 7.4566 7.4566 7.5715 7.5715 7.8533 7.8533 8.1367 8.1367 8.3550 8.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3471 0.2774 ( 21824 PWs) bands (ev): -17.7215 -17.7215 -17.7186 -17.7186 -14.6658 -14.6658 -14.6607 -14.6607 -14.6145 -14.6145 -14.6036 -14.6036 -13.8261 -13.8261 -13.2462 -13.2462 -12.5584 -12.5584 -12.5292 -12.5292 -12.5200 -12.5200 -12.0582 -12.0582 -12.0382 -12.0382 -11.9852 -11.9852 -11.9572 -11.9572 -11.9013 -11.9013 -11.4980 -11.4980 -11.4581 -11.4581 -10.4258 -10.4258 -10.4154 -10.4154 -6.7924 -6.7924 -6.3034 -6.3034 -5.6902 -5.6902 -5.6867 -5.6867 -5.6704 -5.6704 -5.6675 -5.6675 -4.6313 -4.6313 -4.5979 -4.5979 -3.0517 -3.0517 -2.8652 -2.8652 -2.8484 -2.8484 -2.6796 -2.6796 -2.5380 -2.5380 -2.3639 -2.3639 -2.1873 -2.1873 -2.1545 -2.1545 -2.0008 -2.0008 -1.9495 -1.9495 -1.4635 -1.4635 -1.4086 -1.4086 -1.2869 -1.2869 -1.2055 -1.2055 -1.1472 -1.1472 -1.0753 -1.0753 -1.0413 -1.0413 -0.8599 -0.8599 -0.8437 -0.8437 -0.7401 -0.7401 -0.6705 -0.6705 -0.4946 -0.4946 -0.4032 -0.4032 -0.3034 -0.3034 -0.1364 -0.1364 -0.0940 -0.0940 -0.0013 -0.0013 0.0543 0.0543 0.0727 0.0727 0.1021 0.1021 0.1235 0.1235 0.1553 0.1553 0.2095 0.2095 0.2693 0.2693 0.5690 0.5690 0.6228 0.6228 0.6668 0.6668 0.6864 0.6864 0.7095 0.7095 0.7748 0.7748 0.8571 0.8571 0.8789 0.8789 0.8952 0.8952 1.2421 1.2421 1.3238 1.3238 1.3695 1.3695 3.4394 3.4394 3.5220 3.5220 3.5800 3.5800 3.7953 3.7953 3.8071 3.8071 3.8182 3.8182 3.8998 3.8998 3.9735 3.9735 6.9789 6.9789 7.2668 7.2668 7.4963 7.4963 7.5722 7.5722 7.7439 7.7439 8.0478 8.0478 8.4762 8.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3471-0.4295 ( 21844 PWs) bands (ev): -17.7202 -17.7202 -17.7199 -17.7199 -14.6660 -14.6660 -14.6606 -14.6606 -14.6128 -14.6128 -14.6064 -14.6064 -13.8232 -13.8232 -13.2490 -13.2490 -12.5573 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1.2426 1.3067 1.3067 1.3416 1.3416 3.4901 3.4901 3.5631 3.5631 3.5926 3.5926 3.7589 3.7589 3.7976 3.7976 3.8641 3.8641 3.9037 3.9037 3.9862 3.9862 6.9951 6.9951 7.2932 7.2932 7.5281 7.5281 7.5746 7.5746 7.7933 7.7933 8.0585 8.0585 8.6527 8.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0969-0.0761 ( 21826 PWs) bands (ev): -17.7217 -17.7217 -17.7186 -17.7186 -14.6659 -14.6659 -14.6600 -14.6600 -14.6136 -14.6136 -14.6042 -14.6042 -13.8240 -13.8240 -13.2495 -13.2495 -12.5577 -12.5577 -12.5284 -12.5284 -12.5139 -12.5139 -12.0668 -12.0668 -12.0587 -12.0587 -11.9873 -11.9873 -11.9442 -11.9442 -11.8801 -11.8801 -11.4977 -11.4977 -11.4688 -11.4688 -10.4316 -10.4316 -10.4145 -10.4145 -6.7945 -6.7945 -6.3135 -6.3135 -5.6881 -5.6881 -5.6826 -5.6826 -5.6667 -5.6667 -5.6594 -5.6594 -4.6296 -4.6296 -4.5889 -4.5889 -3.0575 -3.0575 -2.8771 -2.8771 -2.8422 -2.8422 -2.6583 -2.6583 -2.4394 -2.4394 -2.3271 -2.3271 -2.2275 -2.2275 -2.1313 -2.1313 -2.1011 -2.1011 -1.9438 -1.9438 -1.5315 -1.5315 -1.4055 -1.4055 -1.2236 -1.2236 -1.1659 -1.1659 -1.1436 -1.1436 -1.0509 -1.0509 -1.0144 -1.0144 -0.8782 -0.8782 -0.8379 -0.8379 -0.6724 -0.6724 -0.5900 -0.5900 -0.5538 -0.5538 -0.5234 -0.5234 -0.3144 -0.3144 -0.1368 -0.1368 -0.1027 -0.1027 -0.0374 -0.0374 0.0246 0.0246 0.0453 0.0453 0.0652 0.0652 0.1119 0.1119 0.1807 0.1807 0.2070 0.2070 0.2684 0.2684 0.4807 0.4807 0.6138 0.6138 0.6371 0.6371 0.6936 0.6936 0.7207 0.7207 0.7672 0.7672 0.8087 0.8087 0.8667 0.8667 0.9861 0.9861 1.2444 1.2444 1.3001 1.3001 1.3650 1.3650 3.4971 3.4971 3.5653 3.5653 3.6016 3.6016 3.7432 3.7432 3.8304 3.8304 3.8982 3.8982 3.9332 3.9332 3.9497 3.9497 6.9576 6.9576 7.3979 7.3979 7.4566 7.4566 7.5715 7.5715 7.8533 7.8533 8.1367 8.1367 8.3550 8.3550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0969 0.2774 ( 21824 PWs) bands (ev): -17.7215 -17.7215 -17.7186 -17.7186 -14.6658 -14.6658 -14.6607 -14.6607 -14.6145 -14.6145 -14.6036 -14.6036 -13.8261 -13.8261 -13.2462 -13.2462 -12.5584 -12.5584 -12.5292 -12.5292 -12.5200 -12.5200 -12.0582 -12.0582 -12.0382 -12.0382 -11.9852 -11.9852 -11.9572 -11.9572 -11.9013 -11.9013 -11.4980 -11.4980 -11.4581 -11.4581 -10.4258 -10.4258 -10.4154 -10.4154 -6.7924 -6.7924 -6.3034 -6.3034 -5.6902 -5.6902 -5.6867 -5.6867 -5.6704 -5.6704 -5.6675 -5.6675 -4.6313 -4.6313 -4.5979 -4.5979 -3.0517 -3.0517 -2.8652 -2.8652 -2.8484 -2.8484 -2.6796 -2.6796 -2.5380 -2.5380 -2.3639 -2.3639 -2.1873 -2.1873 -2.1545 -2.1545 -2.0008 -2.0008 -1.9495 -1.9495 -1.4635 -1.4635 -1.4086 -1.4086 -1.2869 -1.2869 -1.2055 -1.2055 -1.1472 -1.1472 -1.0753 -1.0753 -1.0413 -1.0413 -0.8599 -0.8599 -0.8437 -0.8437 -0.7401 -0.7401 -0.6705 -0.6705 -0.4946 -0.4946 -0.4032 -0.4032 -0.3034 -0.3034 -0.1364 -0.1364 -0.0940 -0.0940 -0.0013 -0.0013 0.0543 0.0543 0.0727 0.0727 0.1021 0.1021 0.1235 0.1235 0.1553 0.1553 0.2095 0.2095 0.2693 0.2693 0.5690 0.5690 0.6228 0.6228 0.6668 0.6668 0.6864 0.6864 0.7095 0.7095 0.7748 0.7748 0.8571 0.8571 0.8789 0.8789 0.8952 0.8952 1.2421 1.2421 1.3238 1.3238 1.3695 1.3695 3.4394 3.4394 3.5220 3.5220 3.5800 3.5800 3.7953 3.7953 3.8071 3.8071 3.8182 3.8182 3.8998 3.8998 3.9735 3.9735 6.9789 6.9789 7.2668 7.2668 7.4963 7.4963 7.5722 7.5722 7.7439 7.7439 8.0478 8.0478 8.4762 8.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0969-0.4295 ( 21844 PWs) bands (ev): 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0.1867 0.2530 0.2530 0.5395 0.5395 0.6112 0.6112 0.6602 0.6602 0.7007 0.7007 0.7290 0.7290 0.7772 0.7772 0.8023 0.8023 0.8539 0.8539 0.9009 0.9009 1.2426 1.2426 1.3067 1.3067 1.3416 1.3416 3.4901 3.4901 3.5631 3.5631 3.5926 3.5926 3.7589 3.7589 3.7976 3.7976 3.8641 3.8641 3.9037 3.9037 3.9862 3.9862 6.9951 6.9951 7.2932 7.2932 7.5281 7.5281 7.5746 7.5746 7.7933 7.7933 8.0585 8.0585 8.6527 8.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2502-0.1521 ( 21798 PWs) bands (ev): -17.7216 -17.7216 -17.7185 -17.7185 -14.6700 -14.6700 -14.6550 -14.6550 -14.6141 -14.6141 -14.6058 -14.6058 -13.8258 -13.8258 -13.2457 -13.2457 -12.5607 -12.5607 -12.5316 -12.5316 -12.5155 -12.5155 -12.0591 -12.0591 -12.0420 -12.0420 -11.9848 -11.9848 -11.9618 -11.9618 -11.8923 -11.8923 -11.4886 -11.4886 -11.4681 -11.4681 -10.4257 -10.4257 -10.4150 -10.4150 -6.7918 -6.7918 -6.3021 -6.3021 -5.7002 -5.7002 -5.6948 -5.6948 -5.6630 -5.6630 -5.6590 -5.6590 -4.6313 -4.6313 -4.5971 -4.5971 -3.0513 -3.0513 -2.8607 -2.8607 -2.8538 -2.8538 -2.6869 -2.6869 -2.5497 -2.5497 -2.3415 -2.3415 -2.1785 -2.1785 -2.1628 -2.1628 -2.0153 -2.0153 -1.9436 -1.9436 -1.4685 -1.4685 -1.4100 -1.4100 -1.2849 -1.2849 -1.1952 -1.1952 -1.1547 -1.1547 -1.0736 -1.0736 -1.0379 -1.0379 -0.8610 -0.8610 -0.8443 -0.8443 -0.7380 -0.7380 -0.6756 -0.6756 -0.4924 -0.4924 -0.3998 -0.3998 -0.3188 -0.3188 -0.1355 -0.1355 -0.0918 -0.0918 0.0124 0.0124 0.0553 0.0553 0.0686 0.0686 0.1021 0.1021 0.1128 0.1128 0.1537 0.1537 0.2163 0.2163 0.2678 0.2678 0.5681 0.5681 0.6209 0.6209 0.6674 0.6674 0.6849 0.6849 0.7168 0.7168 0.7696 0.7696 0.8513 0.8513 0.8702 0.8702 0.9215 0.9215 1.2457 1.2457 1.3218 1.3218 1.3783 1.3783 3.4511 3.4511 3.5417 3.5417 3.5914 3.5914 3.7903 3.7903 3.8149 3.8149 3.8267 3.8267 3.8563 3.8563 3.9459 3.9459 6.9810 6.9810 7.2901 7.2901 7.5110 7.5110 7.5563 7.5563 7.7793 7.7793 7.9631 7.9631 8.4791 8.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2502 0.2013 ( 21873 PWs) bands (ev): -17.7220 -17.7220 -17.7179 -17.7179 -14.6691 -14.6691 -14.6559 -14.6559 -14.6161 -14.6161 -14.6025 -14.6025 -13.8324 -13.8324 -13.2447 -13.2447 -12.5537 -12.5537 -12.5250 -12.5250 -12.5132 -12.5132 -12.0760 -12.0760 -12.0644 -12.0644 -11.9811 -11.9811 -11.9469 -11.9469 -11.8941 -11.8941 -11.4888 -11.4888 -11.4561 -11.4561 -10.4285 -10.4285 -10.4093 -10.4093 -6.7807 -6.7807 -6.2858 -6.2858 -5.6987 -5.6987 -5.6943 -5.6943 -5.6782 -5.6782 -5.6736 -5.6736 -4.6384 -4.6384 -4.5936 -4.5936 -3.0457 -3.0457 -2.8549 -2.8549 -2.8381 -2.8381 -2.7061 -2.7061 -2.5869 -2.5869 -2.4010 -2.4010 -2.1869 -2.1869 -2.1627 -2.1627 -1.9988 -1.9988 -1.9596 -1.9596 -1.4921 -1.4921 -1.4556 -1.4556 -1.4042 -1.4042 -1.1800 -1.1800 -1.1359 -1.1359 -1.0025 -1.0025 -0.9804 -0.9804 -0.8697 -0.8697 -0.7872 -0.7872 -0.7645 -0.7645 -0.6479 -0.6479 -0.6383 -0.6383 -0.3643 -0.3643 -0.3488 -0.3488 -0.3303 -0.3303 -0.1278 -0.1278 0.0954 0.0954 0.1148 0.1148 0.1340 0.1340 0.1559 0.1559 0.1785 0.1785 0.2631 0.2631 0.3171 0.3171 0.3409 0.3409 0.4981 0.4981 0.5287 0.5287 0.5502 0.5502 0.6970 0.6970 0.7586 0.7586 0.7763 0.7763 0.9598 0.9598 0.9975 0.9975 1.0279 1.0279 1.2866 1.2866 1.3440 1.3440 1.3980 1.3980 3.3568 3.3568 3.4391 3.4391 3.5203 3.5203 3.7715 3.7715 3.7863 3.7863 3.7999 3.7999 3.8137 3.8137 3.9135 3.9135 6.9345 6.9345 7.1624 7.1624 7.4372 7.4372 7.5665 7.5665 7.6284 7.6284 7.7206 7.7206 8.4960 8.4960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2502-0.5056 ( 21894 PWs) bands (ev): -17.7210 -17.7210 -17.7189 -17.7189 -14.6693 -14.6693 -14.6558 -14.6558 -14.6164 -14.6164 -14.6044 -14.6044 -13.8272 -13.8272 -13.2469 -13.2469 -12.5547 -12.5547 -12.5248 -12.5248 -12.5190 -12.5190 -12.0743 -12.0743 -12.0417 -12.0417 -11.9885 -11.9885 -11.9484 -11.9484 -11.9033 -11.9033 -11.4888 -11.4888 -11.4575 -11.4575 -10.4236 -10.4236 -10.4122 -10.4122 -6.7852 -6.7852 -6.2968 -6.2968 -5.6984 -5.6984 -5.6964 -5.6964 -5.6727 -5.6727 -5.6680 -5.6680 -4.6299 -4.6299 -4.6092 -4.6092 -3.0482 -3.0482 -2.8604 -2.8604 -2.8449 -2.8449 -2.6955 -2.6955 -2.5599 -2.5599 -2.5070 -2.5070 -2.1661 -2.1661 -2.0723 -2.0723 -1.9850 -1.9850 -1.9511 -1.9511 -1.4395 -1.4395 -1.3890 -1.3890 -1.3221 -1.3221 -1.1937 -1.1937 -1.1755 -1.1755 -1.0792 -1.0792 -1.0207 -1.0207 -0.9012 -0.9012 -0.8322 -0.8322 -0.7313 -0.7313 -0.6330 -0.6330 -0.5902 -0.5902 -0.3784 -0.3784 -0.2836 -0.2836 -0.2429 -0.2429 -0.0602 -0.0602 0.0654 0.0654 0.0804 0.0804 0.1015 0.1015 0.1239 0.1239 0.1651 0.1651 0.1938 0.1938 0.2593 0.2593 0.2795 0.2795 0.5090 0.5090 0.6082 0.6082 0.6398 0.6398 0.6786 0.6786 0.7454 0.7454 0.7710 0.7710 0.8216 0.8216 0.9027 0.9027 1.0195 1.0195 1.2655 1.2655 1.3263 1.3263 1.3618 1.3618 3.4251 3.4251 3.5034 3.5034 3.5663 3.5663 3.7498 3.7498 3.7665 3.7665 3.8155 3.8155 3.8210 3.8210 3.9854 3.9854 6.9817 6.9817 7.2022 7.2022 7.4984 7.4984 7.5747 7.5747 7.7163 7.7163 7.7841 7.7841 8.6943 8.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4440 0.0000 ( 21842 PWs) bands (ev): -17.7200 -17.7200 -17.7200 -17.7200 -14.6683 -14.6683 -14.6585 -14.6585 -14.6149 -14.6149 -14.6043 -14.6043 -13.8230 -13.8230 -13.2488 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0.8858 0.8858 1.2446 1.2446 1.3054 1.3054 1.3423 1.3423 3.5042 3.5042 3.5835 3.5835 3.6027 3.6027 3.7696 3.7696 3.8111 3.8111 3.8352 3.8352 3.8634 3.8634 3.9780 3.9780 6.9949 6.9949 7.3124 7.3124 7.5280 7.5280 7.5811 7.5811 7.8303 7.8303 7.9830 7.9830 8.6641 8.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4440 0.3534 ( 21876 PWs) bands (ev): -17.7209 -17.7209 -17.7190 -17.7190 -14.6680 -14.6680 -14.6592 -14.6592 -14.6146 -14.6146 -14.6039 -14.6039 -13.8272 -13.8272 -13.2468 -13.2468 -12.5568 -12.5568 -12.5280 -12.5280 -12.5137 -12.5137 -12.0671 -12.0671 -12.0504 -12.0504 -11.9816 -11.9816 -11.9606 -11.9606 -11.8966 -11.8966 -11.4897 -11.4897 -11.4565 -11.4565 -10.4237 -10.4237 -10.4122 -10.4122 -6.7855 -6.7855 -6.2972 -6.2972 -5.6937 -5.6937 -5.6919 -5.6919 -5.6755 -5.6755 -5.6740 -5.6740 -4.6291 -4.6291 -4.6103 -4.6103 -3.0489 -3.0489 -2.8653 -2.8653 -2.8392 -2.8392 -2.6960 -2.6960 -2.5747 -2.5747 -2.4893 -2.4893 -2.1850 -2.1850 -2.0523 -2.0523 -1.9840 -1.9840 -1.9539 -1.9539 -1.4340 -1.4340 -1.3953 -1.3953 -1.3182 -1.3182 -1.1990 -1.1990 -1.1652 -1.1652 -1.0807 -1.0807 -1.0236 -1.0236 -0.9033 -0.9033 -0.8297 -0.8297 -0.7353 -0.7353 -0.6360 -0.6360 -0.5863 -0.5863 -0.3759 -0.3759 -0.2896 -0.2896 -0.2196 -0.2196 -0.0701 -0.0701 0.0506 0.0506 0.0807 0.0807 0.1030 0.1030 0.1342 0.1342 0.1654 0.1654 0.1891 0.1891 0.2514 0.2514 0.2855 0.2855 0.5064 0.5064 0.6111 0.6111 0.6465 0.6465 0.6778 0.6778 0.7428 0.7428 0.7780 0.7780 0.8300 0.8300 0.9163 0.9163 0.9822 0.9822 1.2628 1.2628 1.3261 1.3261 1.3573 1.3573 3.4216 3.4216 3.5001 3.5001 3.5667 3.5667 3.7666 3.7666 3.7833 3.7833 3.8013 3.8013 3.8090 3.8090 3.9929 3.9929 6.9790 6.9790 7.1969 7.1969 7.4885 7.4885 7.5947 7.5947 7.7023 7.7023 7.8061 7.8061 8.7034 8.7034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.4440-0.3534 ( 21876 PWs) bands (ev): -17.7209 -17.7209 -17.7190 -17.7190 -14.6680 -14.6680 -14.6592 -14.6592 -14.6146 -14.6146 -14.6039 -14.6039 -13.8272 -13.8272 -13.2468 -13.2468 -12.5568 -12.5568 -12.5280 -12.5280 -12.5137 -12.5137 -12.0671 -12.0671 -12.0504 -12.0504 -11.9816 -11.9816 -11.9606 -11.9606 -11.8966 -11.8966 -11.4897 -11.4897 -11.4565 -11.4565 -10.4237 -10.4237 -10.4122 -10.4122 -6.7855 -6.7855 -6.2972 -6.2972 -5.6937 -5.6937 -5.6919 -5.6919 -5.6755 -5.6755 -5.6740 -5.6740 -4.6291 -4.6291 -4.6103 -4.6103 -3.0489 -3.0489 -2.8653 -2.8653 -2.8392 -2.8392 -2.6960 -2.6960 -2.5747 -2.5747 -2.4893 -2.4893 -2.1850 -2.1850 -2.0523 -2.0523 -1.9840 -1.9840 -1.9539 -1.9539 -1.4340 -1.4340 -1.3953 -1.3953 -1.3182 -1.3182 -1.1990 -1.1990 -1.1652 -1.1652 -1.0807 -1.0807 -1.0236 -1.0236 -0.9033 -0.9033 -0.8297 -0.8297 -0.7353 -0.7353 -0.6360 -0.6360 -0.5863 -0.5863 -0.3759 -0.3759 -0.2896 -0.2896 -0.2196 -0.2196 -0.0701 -0.0701 0.0506 0.0506 0.0807 0.0807 0.1030 0.1030 0.1342 0.1342 0.1654 0.1654 0.1891 0.1891 0.2514 0.2514 0.2855 0.2855 0.5064 0.5064 0.6111 0.6111 0.6465 0.6465 0.6778 0.6778 0.7428 0.7428 0.7780 0.7780 0.8300 0.8300 0.9163 0.9163 0.9822 0.9822 1.2628 1.2628 1.3261 1.3261 1.3573 1.3573 3.4216 3.4216 3.5001 3.5001 3.5667 3.5667 3.7666 3.7666 3.7833 3.7833 3.8013 3.8013 3.8090 3.8090 3.9929 3.9929 6.9790 6.9790 7.1969 7.1969 7.4885 7.4885 7.5947 7.5947 7.7023 7.7023 7.8061 7.8061 8.7034 8.7034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.1104 ev ! total energy = -705.26285667 Ry Harris-Foulkes estimate = -705.26285650 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.89233259 Ry hartree contribution = 133.05378242 Ry xc contribution = -229.35748387 Ry ewald contribution = -457.06682263 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SbSCl9.save init_run : 14.03s CPU 9.49s WALL ( 1 calls) electrons : 611.10s CPU 445.25s WALL ( 1 calls) Called by init_run: wfcinit : 10.79s CPU 7.16s WALL ( 1 calls) potinit : 0.45s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 460.12s CPU 364.27s WALL ( 17 calls) sum_band : 129.67s CPU 68.08s WALL ( 17 calls) v_of_rho : 1.32s CPU 0.70s WALL ( 17 calls) v_h : 0.10s CPU 0.05s WALL ( 17 calls) v_xc : 1.22s CPU 0.65s WALL ( 17 calls) newd : 19.05s CPU 11.34s WALL ( 17 calls) mix_rho : 1.03s CPU 0.55s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.87s CPU 2.56s WALL ( 490 calls) cegterg : 396.72s CPU 331.68s WALL ( 238 calls) Called by sum_band: sum_band:bec : 21.50s CPU 10.93s WALL ( 238 calls) addusdens : 11.29s CPU 7.13s WALL ( 17 calls) Called by *egterg: h_psi : 250.14s CPU 185.34s WALL ( 924 calls) s_psi : 44.84s CPU 44.77s WALL ( 924 calls) g_psi : 0.68s CPU 0.67s WALL ( 672 calls) cdiaghg : 45.20s CPU 46.06s WALL ( 896 calls) cegterg:over : 20.69s CPU 20.57s WALL ( 672 calls) cegterg:upda : 17.78s CPU 17.83s WALL ( 672 calls) cegterg:last : 6.85s CPU 6.83s WALL ( 238 calls) cdiaghg:chol : 2.89s CPU 2.96s WALL ( 896 calls) cdiaghg:inve : 2.18s CPU 2.26s WALL ( 896 calls) cdiaghg:para : 4.15s CPU 4.19s WALL ( 1792 calls) Called by h_psi: h_psi:vloc : 168.00s CPU 106.07s WALL ( 924 calls) h_psi:vnl : 79.53s CPU 77.33s WALL ( 924 calls) add_vuspsi : 39.56s CPU 39.44s WALL ( 924 calls) General routines calbec : 81.02s CPU 58.75s WALL ( 1162 calls) fft : 3.07s CPU 1.66s WALL ( 521 calls) ffts : 0.26s CPU 0.13s WALL ( 136 calls) fftw : 196.22s CPU 117.41s WALL ( 525016 calls) interpolate : 0.59s CPU 0.31s WALL ( 136 calls) Parallel routines fft_scatter : 78.57s CPU 54.21s WALL ( 525673 calls) PWSCF : 10m35.27s CPU 7m53.39s WALL This run was terminated on: 19:32:43 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=