Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:28:32 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 30 8 7952 1272 185 Max 102 31 9 7960 1305 191 Sum 7315 2173 599 572773 92783 13449 bravais-lattice index = 14 lattice parameter (alat) = 10.7714 a.u. unit-cell volume = 2065.6651 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.771438 celldm(2)= 1.290000 celldm(3)= 1.368246 celldm(4)= -0.014835 celldm(5)= -0.152468 celldm(6)= -0.313330 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.404195 1.225041 0.000000 ) a(3) = ( -0.208614 -0.090205 1.349237 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.329944 0.176675 ) b(2) = ( 0.000000 0.816299 0.054575 ) b(3) = ( 0.000000 0.000000 0.741160 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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) Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 1.00) N 5.00 14.00670 N( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2470533), wk = 0.0555556 k( 3) = ( 0.0000000 0.2720997 0.0181916), wk = 0.0555556 k( 4) = ( 0.0000000 0.2720997 0.2652449), wk = 0.0555556 k( 5) = ( 0.0000000 0.2720997 -0.2288617), wk = 0.0555556 k( 6) = ( 0.2500000 0.0824860 0.0441688), wk = 0.0555556 k( 7) = ( 0.2500000 0.0824860 0.2912221), wk = 0.0555556 k( 8) = ( 0.2500000 0.0824860 -0.2028845), wk = 0.0555556 k( 9) = ( 0.2500000 0.3545857 0.0623604), wk = 0.0555556 k( 10) = ( 0.2500000 0.3545857 0.3094137), wk = 0.0555556 k( 11) = ( 0.2500000 0.3545857 -0.1846929), wk = 0.0555556 k( 12) = ( 0.2500000 -0.1896136 0.0259773), wk = 0.0555556 k( 13) = ( 0.2500000 -0.1896136 0.2730306), wk = 0.0555556 k( 14) = ( 0.2500000 -0.1896136 -0.2210760), wk = 0.0555556 k( 15) = ( -0.5000000 -0.1649720 -0.0883376), wk = 0.0277778 k( 16) = ( -0.5000000 -0.1649720 0.1587156), wk = 0.0555556 k( 17) = ( -0.5000000 0.1071276 -0.0701461), wk = 0.0555556 k( 18) = ( -0.5000000 0.1071276 0.1769072), wk = 0.0555556 k( 19) = ( -0.5000000 0.1071276 -0.3171994), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 572773 G-vectors FFT dimensions: ( 90, 120, 120) Smooth grid: 92783 G-vectors FFT dimensions: ( 48, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 342, 130) NL pseudopotentials 1.11 Mb ( 171, 424) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.06 Mb ( 7954) G-vector shells 0.06 Mb ( 7872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 342, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.68 Mb ( 424, 2, 130) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 107.99798, renormalised to 108.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 25.1 secs total energy = -634.24701914 Ry Harris-Foulkes estimate = -637.05414846 Ry estimated scf accuracy < 3.65557350 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 45.0 secs total energy = -629.45265908 Ry Harris-Foulkes estimate = -641.47608088 Ry estimated scf accuracy < 56.07940220 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.7 total cpu time spent up to now is 64.7 secs total energy = -635.11623568 Ry Harris-Foulkes estimate = -637.68542329 Ry estimated scf accuracy < 10.57910692 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 5.1 total cpu time spent up to now is 83.6 secs total energy = -636.15349369 Ry Harris-Foulkes estimate = -636.46257097 Ry estimated scf accuracy < 1.25049195 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 2.4 total cpu time spent up to now is 96.0 secs total energy = -636.24038277 Ry Harris-Foulkes estimate = -636.28392496 Ry estimated scf accuracy < 0.30422641 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.6 total cpu time spent up to now is 108.8 secs total energy = -636.24331338 Ry Harris-Foulkes estimate = -636.26125243 Ry estimated scf accuracy < 0.11182082 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 4.0 total cpu time spent up to now is 122.5 secs total energy = -636.24931548 Ry Harris-Foulkes estimate = -636.25371640 Ry estimated scf accuracy < 0.01777870 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.8 total cpu time spent up to now is 140.4 secs total energy = -636.25196668 Ry Harris-Foulkes estimate = -636.25379074 Ry estimated scf accuracy < 0.00530208 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 2.1 total cpu time spent up to now is 153.5 secs total energy = -636.25279984 Ry Harris-Foulkes estimate = -636.25302991 Ry estimated scf accuracy < 0.00099755 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 165.8 secs total energy = -636.25288158 Ry Harris-Foulkes estimate = -636.25291020 Ry estimated scf accuracy < 0.00008098 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-08, avg # of iterations = 3.9 total cpu time spent up to now is 182.2 secs total energy = -636.25290008 Ry Harris-Foulkes estimate = -636.25290498 Ry estimated scf accuracy < 0.00001188 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.2 total cpu time spent up to now is 195.8 secs total energy = -636.25290277 Ry Harris-Foulkes estimate = -636.25290296 Ry estimated scf accuracy < 0.00000194 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.3 total cpu time spent up to now is 210.7 secs total energy = -636.25290277 Ry Harris-Foulkes estimate = -636.25290328 Ry estimated scf accuracy < 0.00000215 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.0 total cpu time spent up to now is 223.1 secs total energy = -636.25290292 Ry Harris-Foulkes estimate = -636.25290335 Ry estimated scf accuracy < 0.00000191 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 1.8 total cpu time spent up to now is 234.8 secs total energy = -636.25290312 Ry Harris-Foulkes estimate = -636.25290311 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-12, avg # of iterations = 4.0 total cpu time spent up to now is 255.2 secs total energy = -636.25290314 Ry Harris-Foulkes estimate = -636.25290314 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-12, avg # of iterations = 2.0 total cpu time spent up to now is 267.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11587 PWs) bands (ev): -60.9539 -60.9539 -60.9509 -60.9509 -35.3859 -35.3859 -35.3774 -35.3774 -34.6117 -34.6117 -34.5975 -34.5975 -34.4221 -34.4221 -34.4049 -34.4049 -16.2238 -16.2238 -16.1332 -16.1332 -13.8017 -13.8017 -13.7592 -13.7592 -12.2733 -12.2733 -11.9846 -11.9846 -10.9321 -10.9321 -10.5632 -10.5632 -10.0960 -10.0960 -10.0693 -10.0693 -8.6234 -8.6234 -8.5389 -8.5389 -5.1767 -5.1767 -4.7390 -4.7390 -3.3686 -3.3686 -3.2247 -3.2247 -2.7898 -2.7898 -2.1060 -2.1060 -2.0159 -2.0159 -1.8408 -1.8408 -0.8396 -0.8396 -0.7696 -0.7696 -0.6793 -0.6793 -0.5968 -0.5968 -0.2274 -0.2274 -0.1240 -0.1240 -0.0187 -0.0187 0.4362 0.4362 0.4841 0.4841 0.7932 0.7932 0.8103 0.8103 0.9168 0.9168 1.0806 1.0806 1.1331 1.1331 1.3894 1.3894 1.5021 1.5021 1.7891 1.7891 1.7895 1.7895 1.8381 1.8381 2.1147 2.1147 2.1861 2.1861 2.3790 2.3790 2.3818 2.3818 2.6519 2.6519 3.2912 3.2912 3.7498 3.7498 4.6791 4.6791 4.7769 4.7769 5.2833 5.2833 5.3456 5.3456 5.8282 5.8282 6.2078 6.2078 6.3609 6.3609 6.6723 6.6723 6.6851 6.6851 6.8149 6.8149 7.4495 7.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 11582 PWs) bands (ev): -60.9539 -60.9539 -60.9509 -60.9509 -35.3859 -35.3859 -35.3775 -35.3775 -34.6117 -34.6117 -34.5975 -34.5975 -34.4221 -34.4221 -34.4049 -34.4049 -16.2096 -16.2096 -16.1476 -16.1476 -13.8071 -13.8071 -13.7568 -13.7568 -12.2237 -12.2237 -12.0409 -12.0409 -10.9271 -10.9271 -10.5628 -10.5628 -10.0976 -10.0976 -10.0604 -10.0604 -8.6167 -8.6167 -8.5436 -8.5436 -5.2714 -5.2714 -4.6318 -4.6318 -3.4023 -3.4023 -3.2182 -3.2182 -2.6057 -2.6057 -2.1800 -2.1800 -2.0301 -2.0301 -2.0022 -2.0022 -1.0440 -1.0440 -0.6928 -0.6928 -0.5773 -0.5773 -0.2567 -0.2567 -0.1778 -0.1778 -0.0718 -0.0718 0.0432 0.0432 0.2873 0.2873 0.3630 0.3630 0.5946 0.5946 0.7564 0.7564 0.9105 0.9105 1.0322 1.0322 1.0888 1.0888 1.4761 1.4761 1.5253 1.5253 1.7403 1.7403 1.8311 1.8311 1.8985 1.8985 1.9408 1.9408 2.0879 2.0879 2.2726 2.2726 2.6029 2.6029 2.7487 2.7487 3.4245 3.4245 3.6958 3.6958 4.7105 4.7105 4.7650 4.7650 5.2971 5.2971 5.3704 5.3704 5.9231 5.9231 6.2004 6.2004 6.3111 6.3111 6.6162 6.6162 6.7098 6.7098 6.8821 6.8821 7.3663 7.3663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2721 0.0182 ( 11596 PWs) bands (ev): -60.9539 -60.9539 -60.9509 -60.9509 -35.3859 -35.3859 -35.3774 -35.3774 -34.6117 -34.6117 -34.5975 -34.5975 -34.4221 -34.4221 -34.4049 -34.4049 -16.2045 -16.2045 -16.1522 -16.1522 -13.7944 -13.7944 -13.7655 -13.7655 -12.2604 -12.2604 -12.0118 -12.0118 -10.9176 -10.9176 -10.5737 -10.5737 -10.1023 -10.1023 -10.0642 -10.0642 -8.6082 -8.6082 -8.5407 -8.5407 -5.1905 -5.1905 -4.7061 -4.7061 -3.3473 -3.3473 -3.2720 -3.2720 -2.5901 -2.5901 -2.1268 -2.1268 -2.0918 -2.0918 -1.9359 -1.9359 -0.8742 -0.8742 -0.7603 -0.7603 -0.6196 -0.6196 -0.4090 -0.4090 -0.2456 -0.2456 -0.1086 -0.1086 -0.0361 -0.0361 0.2453 0.2453 0.3922 0.3922 0.6634 0.6634 0.7343 0.7343 0.9626 0.9626 1.0101 1.0101 1.0584 1.0584 1.4581 1.4581 1.5389 1.5389 1.6610 1.6610 1.8203 1.8203 1.8903 1.8903 2.1830 2.1830 2.2347 2.2347 2.3265 2.3265 2.4261 2.4261 2.6375 2.6375 3.3961 3.3961 3.8528 3.8528 4.6505 4.6505 4.8754 4.8754 5.3211 5.3211 5.3746 5.3746 5.7950 5.7950 6.1641 6.1641 6.3766 6.3766 6.6346 6.6346 6.7887 6.7887 6.9470 6.9470 7.3635 7.3635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2721 0.2652 ( 11602 PWs) bands (ev): -60.9539 -60.9539 -60.9509 -60.9509 -35.3859 -35.3859 -35.3774 -35.3774 -34.6117 -34.6117 -34.5975 -34.5975 -34.4221 -34.4221 -34.4049 -34.4049 -16.2124 -16.2124 -16.1426 -16.1426 -13.8034 -13.8034 -13.7632 -13.7632 -12.2537 -12.2537 -12.0140 -12.0140 -10.9175 -10.9175 -10.5733 -10.5733 -10.0977 -10.0977 -10.0620 -10.0620 -8.6152 -8.6152 -8.5433 -8.5433 -5.1859 -5.1859 -4.6717 -4.6717 -3.4353 -3.4353 -3.1967 -3.1967 -2.7890 -2.7890 -2.1125 -2.1125 -1.9578 -1.9578 -1.8412 -1.8412 -1.0189 -1.0189 -0.7684 -0.7684 -0.4779 -0.4779 -0.3732 -0.3732 -0.1671 -0.1671 -0.1089 -0.1089 0.0132 0.0132 0.3474 0.3474 0.4216 0.4216 0.6012 0.6012 0.6684 0.6684 0.8630 0.8630 0.9428 0.9428 1.0022 1.0022 1.3021 1.3021 1.5577 1.5577 1.6321 1.6321 1.7738 1.7738 1.9039 1.9039 2.0134 2.0134 2.1468 2.1468 2.3147 2.3147 2.6460 2.6460 2.7365 2.7365 3.5231 3.5231 3.7961 3.7961 4.7134 4.7134 4.8366 4.8366 5.2699 5.2699 5.3630 5.3630 5.9194 5.9194 6.2787 6.2787 6.3378 6.3378 6.5805 6.5805 6.7955 6.7955 6.9678 6.9678 7.4597 7.4597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2721-0.2289 ( 11605 PWs) bands (ev): -60.9539 -60.9539 -60.9509 -60.9509 -35.3859 -35.3859 -35.3775 -35.3775 -34.6117 -34.6117 -34.5975 -34.5975 -34.4221 -34.4221 -34.4049 -34.4049 -16.1989 -16.1989 -16.1571 -16.1571 -13.8058 -13.8058 -13.7588 -13.7588 -12.2282 -12.2282 -12.0455 -12.0455 -10.9143 -10.9143 -10.5735 -10.5735 -10.0887 -10.0887 -10.0712 -10.0712 -8.6084 -8.6084 -8.5441 -8.5441 -5.2324 -5.2324 -4.6414 -4.6414 -3.4119 -3.4119 -3.2233 -3.2233 -2.5870 -2.5870 -2.2176 -2.2176 -2.0574 -2.0574 -1.8904 -1.8904 -1.0234 -1.0234 -0.7266 -0.7266 -0.4683 -0.4683 -0.2202 -0.2202 -0.1451 -0.1451 -0.1042 -0.1042 -0.0343 -0.0343 0.2416 0.2416 0.3987 0.3987 0.5582 0.5582 0.6242 0.6242 0.8639 0.8639 0.9313 0.9313 1.0130 1.0130 1.3269 1.3269 1.5581 1.5581 1.6500 1.6500 1.7900 1.7900 1.9093 1.9093 2.0476 2.0476 2.1704 2.1704 2.3007 2.3007 2.6313 2.6313 2.7464 2.7464 3.5566 3.5566 3.7929 3.7929 4.7163 4.7163 4.8448 4.8448 5.2926 5.2926 5.3938 5.3938 5.8970 5.8970 6.2565 6.2565 6.3215 6.3215 6.5935 6.5935 6.8177 6.8177 6.9253 6.9253 7.3642 7.3642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0825 0.0442 ( 11614 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.2090 -16.2090 -16.1301 -16.1301 -13.8223 -13.8223 -13.7856 -13.7856 -12.2241 -12.2241 -11.9957 -11.9957 -10.9420 -10.9420 -10.5433 -10.5433 -10.1276 -10.1276 -10.0902 -10.0902 -8.6098 -8.6098 -8.5397 -8.5397 -5.2149 -5.2149 -4.6685 -4.6685 -3.3980 -3.3980 -3.1912 -3.1912 -2.7190 -2.7190 -2.2035 -2.2035 -2.1368 -2.1368 -1.6933 -1.6933 -1.1146 -1.1146 -0.7050 -0.7050 -0.4908 -0.4908 -0.3610 -0.3610 -0.3142 -0.3142 -0.0977 -0.0977 0.1633 0.1633 0.3928 0.3928 0.4626 0.4626 0.6551 0.6551 0.7094 0.7094 0.8340 0.8340 0.9963 0.9963 1.2191 1.2191 1.4208 1.4208 1.5250 1.5250 1.6838 1.6838 1.7680 1.7680 1.9226 1.9226 2.1640 2.1640 2.2827 2.2827 2.3348 2.3348 2.4146 2.4146 2.5815 2.5815 3.3112 3.3112 3.7707 3.7707 4.6374 4.6374 4.7751 4.7751 5.2958 5.2958 5.3421 5.3421 5.8033 5.8033 6.1698 6.1698 6.4087 6.4087 6.5810 6.5810 6.7523 6.7523 6.8214 6.8214 7.4690 7.4690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0825 0.2912 ( 11610 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.1945 -16.1945 -16.1448 -16.1448 -13.8329 -13.8329 -13.7755 -13.7755 -12.1819 -12.1819 -12.0449 -12.0449 -10.9418 -10.9418 -10.5434 -10.5434 -10.1246 -10.1246 -10.0826 -10.0826 -8.6072 -8.6072 -8.5399 -8.5399 -5.2806 -5.2806 -4.6017 -4.6017 -3.3967 -3.3967 -3.1994 -3.1994 -2.5552 -2.5552 -2.1983 -2.1983 -2.1255 -2.1255 -1.9840 -1.9840 -0.9199 -0.9199 -0.6278 -0.6278 -0.5252 -0.5252 -0.3577 -0.3577 -0.2392 -0.2392 -0.1168 -0.1168 0.0402 0.0402 0.1804 0.1804 0.4247 0.4247 0.6185 0.6185 0.7940 0.7940 0.8517 0.8517 0.9941 0.9941 1.1956 1.1956 1.3447 1.3447 1.5553 1.5553 1.7232 1.7232 1.8144 1.8144 1.9679 1.9679 2.0358 2.0358 2.2053 2.2053 2.2884 2.2884 2.5629 2.5629 2.6876 2.6876 3.4466 3.4466 3.7059 3.7059 4.6308 4.6308 4.7966 4.7966 5.2934 5.2934 5.3982 5.3982 5.8792 5.8792 6.1583 6.1583 6.3490 6.3490 6.5420 6.5420 6.6940 6.6940 6.8740 6.8740 7.4004 7.4004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0825-0.2029 ( 11618 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.1987 -16.1987 -16.1409 -16.1409 -13.8213 -13.8213 -13.7825 -13.7825 -12.2246 -12.2246 -12.0060 -12.0060 -10.9415 -10.9415 -10.5438 -10.5438 -10.1283 -10.1283 -10.0826 -10.0826 -8.6124 -8.6124 -8.5324 -8.5324 -5.2275 -5.2275 -4.6732 -4.6732 -3.3257 -3.3257 -3.2523 -3.2523 -2.5412 -2.5412 -2.2246 -2.2246 -2.0983 -2.0983 -1.9638 -1.9638 -0.8131 -0.8131 -0.7481 -0.7481 -0.5374 -0.5374 -0.3929 -0.3929 -0.3432 -0.3432 -0.1520 -0.1520 0.0621 0.0621 0.2187 0.2187 0.5105 0.5105 0.6117 0.6117 0.7176 0.7176 0.9193 0.9193 0.9927 0.9927 1.1059 1.1059 1.3488 1.3488 1.6251 1.6251 1.7216 1.7216 1.8678 1.8678 1.9556 1.9556 2.0547 2.0547 2.2319 2.2319 2.3667 2.3667 2.5691 2.5691 2.6414 2.6414 3.3751 3.3751 3.7638 3.7638 4.6724 4.6724 4.7487 4.7487 5.2834 5.2834 5.3942 5.3942 5.8084 5.8084 6.1894 6.1894 6.3146 6.3146 6.5199 6.5199 6.7672 6.7672 6.8703 6.8703 7.3768 7.3768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3546 0.0624 ( 11599 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.1902 -16.1902 -16.1488 -16.1488 -13.8247 -13.8247 -13.7813 -13.7813 -12.2055 -12.2055 -12.0263 -12.0263 -10.9329 -10.9329 -10.5516 -10.5516 -10.1324 -10.1324 -10.0856 -10.0856 -8.5977 -8.5977 -8.5388 -8.5388 -5.2302 -5.2302 -4.6408 -4.6408 -3.3851 -3.3851 -3.2181 -3.2181 -2.4965 -2.4965 -2.2993 -2.2993 -2.0766 -2.0766 -1.9423 -1.9423 -1.0246 -1.0246 -0.7154 -0.7154 -0.4125 -0.4125 -0.3108 -0.3108 -0.1704 -0.1704 -0.1070 -0.1070 0.0651 0.0651 0.1809 0.1809 0.4264 0.4264 0.5485 0.5485 0.7278 0.7278 0.8606 0.8606 0.9221 0.9221 1.1816 1.1816 1.4469 1.4469 1.5325 1.5325 1.7160 1.7160 1.7948 1.7948 1.8549 1.8549 2.1475 2.1475 2.2314 2.2314 2.3084 2.3084 2.4597 2.4597 2.5936 2.5936 3.4274 3.4274 3.8669 3.8669 4.6338 4.6338 4.8341 4.8341 5.3262 5.3262 5.3849 5.3849 5.7887 5.7887 6.2120 6.2120 6.3077 6.3077 6.5063 6.5063 6.8768 6.8768 6.9678 6.9678 7.3880 7.3880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3546 0.3094 ( 11604 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.2009 -16.2009 -16.1366 -16.1366 -13.8308 -13.8308 -13.7795 -13.7795 -12.2144 -12.2144 -12.0150 -12.0150 -10.9352 -10.9352 -10.5522 -10.5522 -10.1181 -10.1181 -10.0903 -10.0903 -8.6067 -8.6067 -8.5386 -8.5386 -5.2026 -5.2026 -4.6426 -4.6426 -3.4252 -3.4252 -3.1807 -3.1807 -2.7624 -2.7624 -2.1355 -2.1355 -2.0204 -2.0204 -1.8210 -1.8210 -0.9307 -0.9307 -0.7444 -0.7444 -0.4530 -0.4530 -0.3413 -0.3413 -0.2616 -0.2616 -0.1427 -0.1427 0.0151 0.0151 0.3403 0.3403 0.4992 0.4992 0.5491 0.5491 0.7047 0.7047 0.7803 0.7803 0.8872 0.8872 1.1861 1.1861 1.2290 1.2290 1.4580 1.4580 1.6997 1.6997 1.8677 1.8677 1.9115 1.9115 2.0877 2.0877 2.1564 2.1564 2.3279 2.3279 2.5652 2.5652 2.6717 2.6717 3.5884 3.5884 3.7804 3.7804 4.6417 4.6417 4.8462 4.8462 5.2721 5.2721 5.3800 5.3800 5.8775 5.8775 6.1923 6.1923 6.3571 6.3571 6.4813 6.4813 6.8865 6.8865 6.9811 6.9811 7.4767 7.4767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3546-0.1847 ( 11600 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.1913 -16.1913 -16.1474 -16.1474 -13.8148 -13.8148 -13.7890 -13.7890 -12.2336 -12.2336 -12.0038 -12.0038 -10.9333 -10.9333 -10.5532 -10.5532 -10.1189 -10.1189 -10.0928 -10.0928 -8.6071 -8.6071 -8.5302 -8.5302 -5.2019 -5.2019 -4.6727 -4.6727 -3.3342 -3.3342 -3.2516 -3.2516 -2.6136 -2.6136 -2.1332 -2.1332 -2.0101 -2.0101 -1.9763 -1.9763 -0.8873 -0.8873 -0.7401 -0.7401 -0.5880 -0.5880 -0.3531 -0.3531 -0.2816 -0.2816 -0.1350 -0.1350 0.0467 0.0467 0.2301 0.2301 0.4426 0.4426 0.5077 0.5077 0.7771 0.7771 0.8572 0.8572 0.9157 0.9157 1.1520 1.1520 1.2919 1.2919 1.5896 1.5896 1.7236 1.7236 1.8693 1.8693 1.8998 1.8998 1.9827 1.9827 2.2594 2.2594 2.3561 2.3561 2.5896 2.5896 2.6204 2.6204 3.5008 3.5008 3.8749 3.8749 4.7231 4.7231 4.7646 4.7646 5.2781 5.2781 5.4042 5.4042 5.8019 5.8019 6.2295 6.2295 6.3886 6.3886 6.4629 6.4629 6.8884 6.8884 6.9166 6.9166 7.3519 7.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1896 0.0260 ( 11601 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.2011 -16.2011 -16.1386 -16.1386 -13.8262 -13.8262 -13.7779 -13.7779 -12.2089 -12.2089 -12.0176 -12.0176 -10.9401 -10.9401 -10.5457 -10.5457 -10.1363 -10.1363 -10.0882 -10.0882 -8.6024 -8.6024 -8.5313 -8.5313 -5.2624 -5.2624 -4.6236 -4.6236 -3.3675 -3.3675 -3.2148 -3.2148 -2.6065 -2.6065 -2.2451 -2.2451 -2.0423 -2.0423 -1.9328 -1.9328 -1.0622 -1.0622 -0.7952 -0.7952 -0.4397 -0.4397 -0.2468 -0.2468 -0.1656 -0.1656 0.0118 0.0118 0.0583 0.0583 0.2307 0.2307 0.5237 0.5237 0.5525 0.5525 0.7618 0.7618 0.8459 0.8459 0.9312 0.9312 1.2482 1.2482 1.4032 1.4032 1.5677 1.5677 1.6676 1.6676 1.7071 1.7071 1.8642 1.8642 2.0768 2.0768 2.2308 2.2308 2.2912 2.2912 2.4347 2.4347 2.5642 2.5642 3.4022 3.4022 3.8186 3.8186 4.6617 4.6617 4.7473 4.7473 5.3332 5.3332 5.3932 5.3932 5.7667 5.7667 6.1749 6.1749 6.3435 6.3435 6.6274 6.6274 6.8169 6.8169 6.9720 6.9720 7.3917 7.3917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1896 0.2730 ( 11597 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.1972 -16.1972 -16.1420 -16.1420 -13.8314 -13.8314 -13.7754 -13.7754 -12.1885 -12.1885 -12.0398 -12.0398 -10.9417 -10.9417 -10.5468 -10.5468 -10.1172 -10.1172 -10.0968 -10.0968 -8.6031 -8.6031 -8.5338 -8.5338 -5.2779 -5.2779 -4.5921 -4.5921 -3.3985 -3.3985 -3.1962 -3.1962 -2.5892 -2.5892 -2.1936 -2.1936 -2.1000 -2.1000 -1.9974 -1.9974 -0.9071 -0.9071 -0.7168 -0.7168 -0.4573 -0.4573 -0.2277 -0.2277 -0.1477 -0.1477 -0.0845 -0.0845 0.0244 0.0244 0.2683 0.2683 0.4276 0.4276 0.5271 0.5271 0.7486 0.7486 0.8700 0.8700 0.9028 0.9028 1.0628 1.0628 1.3157 1.3157 1.5268 1.5268 1.7565 1.7565 1.7846 1.7846 1.9022 1.9022 1.9859 1.9859 2.1832 2.1832 2.3051 2.3051 2.5209 2.5209 2.6399 2.6399 3.5371 3.5371 3.7683 3.7683 4.6553 4.6553 4.7887 4.7887 5.3173 5.3173 5.3974 5.3974 5.8797 5.8797 6.2080 6.2080 6.2969 6.2969 6.6883 6.6883 6.7614 6.7614 6.9011 6.9011 7.3939 7.3939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1896-0.2211 ( 11608 PWs) bands (ev): -60.9538 -60.9538 -60.9510 -60.9510 -35.3851 -35.3851 -35.3782 -35.3782 -34.6111 -34.6111 -34.5982 -34.5982 -34.4209 -34.4209 -34.4060 -34.4060 -16.2113 -16.2113 -16.1273 -16.1273 -13.8231 -13.8231 -13.7807 -13.7807 -12.2512 -12.2512 -11.9761 -11.9761 -10.9427 -10.9427 -10.5468 -10.5468 -10.1365 -10.1365 -10.0815 -10.0815 -8.6157 -8.6157 -8.5254 -8.5254 -5.1762 -5.1762 -4.7007 -4.7007 -3.3526 -3.3526 -3.2097 -3.2097 -2.7889 -2.7889 -2.1327 -2.1327 -2.0526 -2.0526 -1.7622 -1.7622 -0.9725 -0.9725 -0.8002 -0.8002 -0.5406 -0.5406 -0.4193 -0.4193 -0.1624 -0.1624 -0.0516 -0.0516 0.0002 0.0002 0.4128 0.4128 0.5681 0.5681 0.6400 0.6400 0.6963 0.6963 0.7641 0.7641 0.8980 0.8980 1.1871 1.1871 1.3219 1.3219 1.4116 1.4116 1.7111 1.7111 1.8416 1.8416 1.9047 1.9047 1.9924 1.9924 2.1898 2.1898 2.3764 2.3764 2.5498 2.5498 2.6044 2.6044 3.4247 3.4247 3.8469 3.8469 4.6786 4.6786 4.7452 4.7452 5.2681 5.2681 5.3681 5.3681 5.8161 5.8161 6.2430 6.2430 6.3402 6.3402 6.6583 6.6583 6.7528 6.7528 6.9354 6.9354 7.4731 7.4731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1650-0.0883 ( 11600 PWs) bands (ev): -60.9537 -60.9537 -60.9512 -60.9512 -35.3842 -35.3842 -35.3792 -35.3792 -34.6104 -34.6104 -34.5990 -34.5990 -34.4194 -34.4194 -34.4073 -34.4073 -16.1934 -16.1934 -16.1274 -16.1274 -13.8570 -13.8570 -13.7968 -13.7968 -12.1685 -12.1685 -12.0130 -12.0130 -10.9531 -10.9531 -10.5241 -10.5241 -10.1430 -10.1430 -10.1260 -10.1260 -8.5965 -8.5965 -8.5408 -8.5408 -5.2369 -5.2369 -4.6238 -4.6238 -3.4076 -3.4076 -3.1701 -3.1701 -2.6376 -2.6376 -2.2506 -2.2506 -2.1799 -2.1799 -1.8208 -1.8208 -0.7917 -0.7917 -0.7324 -0.7324 -0.5999 -0.5999 -0.4506 -0.4506 -0.1717 -0.1717 0.0600 0.0600 0.1427 0.1427 0.4216 0.4216 0.4346 0.4346 0.6427 0.6427 0.6579 0.6579 0.8067 0.8067 0.9487 0.9487 1.0012 1.0012 1.3379 1.3379 1.4344 1.4344 1.7591 1.7591 1.8575 1.8575 2.0723 2.0723 2.1324 2.1324 2.1793 2.1793 2.4015 2.4015 2.5093 2.5093 2.6320 2.6320 3.3475 3.3475 3.7153 3.7153 4.6358 4.6358 4.7440 4.7440 5.2899 5.2899 5.3619 5.3619 5.7904 5.7904 6.1609 6.1609 6.4600 6.4600 6.4921 6.4921 6.7632 6.7632 6.8116 6.8116 7.5187 7.5187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1650 0.1587 ( 11622 PWs) bands (ev): -60.9537 -60.9537 -60.9512 -60.9512 -35.3842 -35.3842 -35.3792 -35.3792 -34.6104 -34.6104 -34.5990 -34.5990 -34.4194 -34.4194 -34.4073 -34.4073 -16.1826 -16.1826 -16.1390 -16.1390 -13.8419 -13.8419 -13.8068 -13.8068 -12.1848 -12.1848 -12.0063 -12.0063 -10.9574 -10.9574 -10.5255 -10.5255 -10.1383 -10.1383 -10.1214 -10.1214 -8.6033 -8.6033 -8.5277 -8.5277 -5.2395 -5.2395 -4.6378 -4.6378 -3.3390 -3.3390 -3.2213 -3.2213 -2.4883 -2.4883 -2.2176 -2.2176 -2.1478 -2.1478 -1.9767 -1.9767 -0.8823 -0.8823 -0.7837 -0.7837 -0.5034 -0.5034 -0.4519 -0.4519 -0.1898 -0.1898 -0.0371 -0.0371 0.0435 0.0435 0.1830 0.1830 0.5618 0.5618 0.6095 0.6095 0.7303 0.7303 0.7737 0.7737 0.9862 0.9862 1.1138 1.1138 1.3236 1.3236 1.5883 1.5883 1.6961 1.6961 1.8099 1.8099 2.1120 2.1120 2.1554 2.1554 2.2531 2.2531 2.3388 2.3388 2.5333 2.5333 2.6554 2.6554 3.4196 3.4196 3.7251 3.7251 4.6242 4.6242 4.7680 4.7680 5.2855 5.2855 5.3973 5.3973 5.7724 5.7724 6.1588 6.1588 6.3686 6.3686 6.4789 6.4789 6.7253 6.7253 6.8379 6.8379 7.4381 7.4381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1071-0.0701 ( 11599 PWs) bands (ev): -60.9537 -60.9537 -60.9512 -60.9512 -35.3842 -35.3842 -35.3792 -35.3792 -34.6104 -34.6104 -34.5990 -34.5990 -34.4194 -34.4194 -34.4073 -34.4073 -16.1876 -16.1876 -16.1342 -16.1342 -13.8550 -13.8550 -13.7947 -13.7947 -12.1461 -12.1461 -12.0385 -12.0385 -10.9581 -10.9581 -10.5233 -10.5233 -10.1501 -10.1501 -10.1252 -10.1252 -8.5907 -8.5907 -8.5307 -8.5307 -5.2934 -5.2934 -4.5715 -4.5715 -3.3848 -3.3848 -3.1827 -3.1827 -2.5094 -2.5094 -2.2657 -2.2657 -2.1279 -2.1279 -2.0947 -2.0947 -0.7288 -0.7288 -0.6361 -0.6361 -0.5383 -0.5383 -0.2761 -0.2761 -0.1134 -0.1134 -0.0348 -0.0348 0.1156 0.1156 0.2320 0.2320 0.4409 0.4409 0.5179 0.5179 0.7136 0.7136 0.7651 0.7651 1.0093 1.0093 1.0813 1.0813 1.2711 1.2711 1.5923 1.5923 1.6733 1.6733 1.8088 1.8088 1.9690 1.9690 2.0934 2.0934 2.1680 2.1680 2.3438 2.3438 2.4731 2.4731 2.5859 2.5859 3.4247 3.4247 3.7754 3.7754 4.6449 4.6449 4.6937 4.6937 5.3328 5.3328 5.4137 5.4137 5.7782 5.7782 6.2400 6.2400 6.3057 6.3057 6.4302 6.4302 6.9386 6.9386 6.9827 6.9827 7.3821 7.3821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1071 0.1769 ( 11596 PWs) bands (ev): -60.9537 -60.9537 -60.9512 -60.9512 -35.3842 -35.3842 -35.3792 -35.3792 -34.6104 -34.6104 -34.5990 -34.5990 -34.4194 -34.4194 -34.4073 -34.4073 -16.2000 -16.2000 -16.1209 -16.1209 -13.8429 -13.8429 -13.8050 -13.8050 -12.2119 -12.2119 -11.9748 -11.9748 -10.9631 -10.9631 -10.5245 -10.5245 -10.1494 -10.1494 -10.1181 -10.1181 -8.6068 -8.6068 -8.5207 -8.5207 -5.1990 -5.1990 -4.6617 -4.6617 -3.3528 -3.3528 -3.1914 -3.1914 -2.7508 -2.7508 -2.1905 -2.1905 -2.1118 -2.1118 -1.6888 -1.6888 -0.9835 -0.9835 -0.8402 -0.8402 -0.4670 -0.4670 -0.3027 -0.3027 -0.2030 -0.2030 -0.0716 -0.0716 0.0655 0.0655 0.3993 0.3993 0.5461 0.5461 0.5876 0.5876 0.6223 0.6223 0.7729 0.7729 1.0265 1.0265 1.0876 1.0876 1.2727 1.2727 1.5208 1.5208 1.6636 1.6636 1.7515 1.7515 2.0272 2.0272 2.1153 2.1153 2.1504 2.1504 2.3800 2.3800 2.4812 2.4812 2.6161 2.6161 3.4776 3.4776 3.7812 3.7812 4.6092 4.6092 4.7480 4.7480 5.2856 5.2856 5.3703 5.3703 5.7914 5.7914 6.2221 6.2221 6.3129 6.3129 6.5369 6.5369 6.8364 6.8364 6.9833 6.9833 7.4706 7.4706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1071-0.3172 ( 11599 PWs) bands (ev): -60.9537 -60.9537 -60.9512 -60.9512 -35.3842 -35.3842 -35.3792 -35.3792 -34.6104 -34.6104 -34.5990 -34.5990 -34.4194 -34.4194 -34.4073 -34.4073 -16.1897 -16.1897 -16.1319 -16.1319 -13.8472 -13.8472 -13.7989 -13.7989 -12.1930 -12.1930 -11.9975 -11.9975 -10.9629 -10.9629 -10.5243 -10.5243 -10.1416 -10.1416 -10.1252 -10.1252 -8.6023 -8.6023 -8.5198 -8.5198 -5.2492 -5.2492 -4.6220 -4.6220 -3.3243 -3.3243 -3.2224 -3.2224 -2.5811 -2.5811 -2.2135 -2.2135 -2.0998 -2.0998 -1.9483 -1.9483 -0.8881 -0.8881 -0.8233 -0.8233 -0.4109 -0.4109 -0.3268 -0.3268 -0.1064 -0.1064 -0.0872 -0.0872 0.0120 0.0120 0.2039 0.2039 0.4004 0.4004 0.6011 0.6011 0.7363 0.7363 0.8334 0.8334 1.1212 1.1212 1.1647 1.1647 1.2838 1.2838 1.4331 1.4331 1.6728 1.6728 1.7660 1.7660 2.0481 2.0481 2.0759 2.0759 2.1619 2.1619 2.3331 2.3331 2.5102 2.5102 2.6096 2.6096 3.4670 3.4670 3.7929 3.7929 4.6427 4.6427 4.7438 4.7438 5.3069 5.3069 5.3976 5.3976 5.7855 5.7855 6.2303 6.2303 6.3469 6.3469 6.5059 6.5059 6.8294 6.8294 6.9019 6.9019 7.3953 7.3953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1999 ev ! total energy = -636.25290314 Ry Harris-Foulkes estimate = -636.25290314 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.47259821 Ry hartree contribution = 253.96909533 Ry xc contribution = -138.40559666 Ry ewald contribution = -316.34380360 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file VS2N3Cl2.save init_run : 5.84s CPU 6.32s WALL ( 1 calls) electrons : 249.10s CPU 257.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.23s WALL ( 1 calls) potinit : 0.29s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 204.10s CPU 205.64s WALL ( 17 calls) sum_band : 37.06s CPU 40.05s WALL ( 17 calls) v_of_rho : 0.40s CPU 0.40s WALL ( 18 calls) v_h : 0.03s CPU 0.04s WALL ( 18 calls) v_xc : 0.37s CPU 0.37s WALL ( 18 calls) newd : 7.36s CPU 11.06s WALL ( 18 calls) mix_rho : 0.28s CPU 0.28s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.42s WALL ( 665 calls) cegterg : 197.84s CPU 199.26s WALL ( 323 calls) Called by sum_band: sum_band:bec : 4.11s CPU 4.14s WALL ( 323 calls) addusdens : 6.52s CPU 9.26s WALL ( 17 calls) Called by *egterg: h_psi : 119.68s CPU 120.78s WALL ( 1327 calls) s_psi : 12.73s CPU 12.73s WALL ( 1327 calls) g_psi : 0.10s CPU 0.14s WALL ( 985 calls) cdiaghg : 48.08s CPU 48.19s WALL ( 1308 calls) cegterg:over : 8.48s CPU 8.50s WALL ( 985 calls) cegterg:upda : 5.08s CPU 5.09s WALL ( 985 calls) cegterg:last : 2.07s CPU 2.11s WALL ( 323 calls) cdiaghg:chol : 1.86s CPU 1.97s WALL ( 1308 calls) cdiaghg:inve : 1.58s CPU 1.48s WALL ( 1308 calls) cdiaghg:para : 3.40s CPU 3.57s WALL ( 2616 calls) Called by h_psi: h_psi:vloc : 95.74s CPU 96.95s WALL ( 1327 calls) h_psi:vnl : 23.67s CPU 23.59s WALL ( 1327 calls) add_vuspsi : 11.62s CPU 11.59s WALL ( 1327 calls) General routines calbec : 16.50s CPU 16.47s WALL ( 1650 calls) fft : 1.79s CPU 1.81s WALL ( 542 calls) ffts : 0.08s CPU 0.10s WALL ( 140 calls) fftw : 107.72s CPU 109.15s WALL ( 520504 calls) interpolate : 0.38s CPU 0.38s WALL ( 140 calls) Parallel routines fft_scatter : 83.55s CPU 84.67s WALL ( 521186 calls) PWSCF : 4m25.54s CPU 4m38.76s WALL This run was terminated on: 6:33:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=