Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 5:35 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 41 37 10 3128 2612 382 Max 42 38 11 3143 2637 392 Sum 3015 2701 749 225895 188789 27813 bravais-lattice index = 14 lattice parameter (alat) = 13.3717 a.u. unit-cell volume = 4335.4776 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.371701 celldm(2)= 1.002826 celldm(3)= 1.990406 celldm(4)= 0.417955 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.002826 0.000000 ) a(3) = ( 0.000000 0.831899 1.808220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.997182 -0.458769 ) b(3) = ( 0.000000 0.000000 0.553030 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1843434), wk = 0.0416667 k( 3) = ( 0.0000000 0.2492954 -0.1146922), wk = 0.0416667 k( 4) = ( 0.0000000 0.2492954 0.0696512), wk = 0.0416667 k( 5) = ( 0.0000000 0.2492954 -0.2990356), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4985908 0.2293844), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4985908 0.4137278), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1843434), wk = 0.0416667 k( 10) = ( 0.2500000 0.2492954 -0.1146922), wk = 0.0416667 k( 11) = ( 0.2500000 0.2492954 0.0696512), wk = 0.0416667 k( 12) = ( 0.2500000 0.2492954 -0.2990356), wk = 0.0416667 k( 13) = ( 0.2500000 -0.4985908 0.2293844), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4985908 0.4137278), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1843434), wk = 0.0416667 k( 17) = ( -0.5000000 0.2492954 -0.1146922), wk = 0.0416667 k( 18) = ( -0.5000000 0.2492954 0.0696512), wk = 0.0416667 k( 19) = ( -0.5000000 0.2492954 -0.2990356), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4985908 0.2293844), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4985908 0.4137278), wk = 0.0416667 k( 22) = ( 0.2500000 -0.0000000 -0.1843434), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2492954 0.1146922), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2492954 -0.0696512), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2492954 0.2990356), wk = 0.0416667 k( 26) = ( 0.2500000 0.4985908 -0.4137278), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 22) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 26) = ( 0.2500000 0.5000000 -0.3333333), wk = 0.0416667 Dense grid: 225895 G-vectors FFT dimensions: ( 64, 64, 125) Smooth grid: 188789 G-vectors FFT dimensions: ( 60, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 686, 182) NL pseudopotentials 2.85 Mb ( 343, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3141) G-vector shells 0.02 Mb ( 3032) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.62 Mb ( 686, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 151.99049, renormalised to 152.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 15.0 secs per-process dynamical memory: 99.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 43.5 secs total energy = -1189.72011380 Ry Harris-Foulkes estimate = -1191.79750988 Ry estimated scf accuracy < 2.69871494 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 4.4 total cpu time spent up to now is 89.4 secs total energy = -1189.03084088 Ry Harris-Foulkes estimate = -1194.31604831 Ry estimated scf accuracy < 16.67993069 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-03, avg # of iterations = 3.8 total cpu time spent up to now is 131.3 secs total energy = -1191.34078068 Ry Harris-Foulkes estimate = -1191.36333221 Ry estimated scf accuracy < 0.06374018 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-05, avg # of iterations = 4.6 total cpu time spent up to now is 172.7 secs total energy = -1191.35220659 Ry Harris-Foulkes estimate = -1191.35784961 Ry estimated scf accuracy < 0.01404170 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 5.5 total cpu time spent up to now is 216.1 secs total energy = -1191.34821745 Ry Harris-Foulkes estimate = -1191.36029389 Ry estimated scf accuracy < 0.03912709 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 6.2 total cpu time spent up to now is 258.6 secs total energy = -1191.34947803 Ry Harris-Foulkes estimate = -1191.35961328 Ry estimated scf accuracy < 0.05042094 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 6.4 total cpu time spent up to now is 301.5 secs total energy = -1191.35000727 Ry Harris-Foulkes estimate = -1191.36171940 Ry estimated scf accuracy < 0.10874951 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 5.8 total cpu time spent up to now is 341.1 secs total energy = -1191.35586127 Ry Harris-Foulkes estimate = -1191.35601517 Ry estimated scf accuracy < 0.00041443 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.0 total cpu time spent up to now is 374.7 secs total energy = -1191.35594275 Ry Harris-Foulkes estimate = -1191.35595189 Ry estimated scf accuracy < 0.00002266 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.6 total cpu time spent up to now is 412.7 secs total energy = -1191.35594163 Ry Harris-Foulkes estimate = -1191.35596078 Ry estimated scf accuracy < 0.00007828 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.7 total cpu time spent up to now is 444.8 secs total energy = -1191.35595196 Ry Harris-Foulkes estimate = -1191.35595272 Ry estimated scf accuracy < 0.00000398 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 475.5 secs total energy = -1191.35595247 Ry Harris-Foulkes estimate = -1191.35595271 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 509.1 secs total energy = -1191.35595259 Ry Harris-Foulkes estimate = -1191.35595266 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 539.9 secs total energy = -1191.35595263 Ry Harris-Foulkes estimate = -1191.35595263 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-12, avg # of iterations = 3.1 total cpu time spent up to now is 575.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23669 PWs) bands (ev): -14.3513 -14.3513 -14.3502 -14.3502 -14.3491 -14.3491 -14.3485 -14.3485 -14.3378 -14.3378 -14.3375 -14.3375 -14.3366 -14.3366 -14.3365 -14.3365 -14.3100 -14.3100 -14.3100 -14.3100 -14.3087 -14.3087 -14.3086 -14.3086 -14.2988 -14.2988 -14.2985 -14.2985 -14.2975 -14.2975 -14.2974 -14.2974 -11.7785 -11.7785 -11.7773 -11.7773 -11.7764 -11.7764 -11.7735 -11.7735 -11.7714 -11.7714 -11.7692 -11.7692 -11.7682 -11.7682 -11.7659 -11.7659 -11.7587 -11.7587 -11.7573 -11.7573 -11.7567 -11.7567 -11.7562 -11.7562 -11.7353 -11.7353 -11.7350 -11.7350 -11.7323 -11.7323 -11.7318 -11.7318 -11.7265 -11.7265 -11.7246 -11.7246 -11.7202 -11.7202 -11.7193 -11.7193 -11.7189 -11.7189 -11.7178 -11.7178 -11.7140 -11.7140 -11.7137 -11.7137 -6.0950 -6.0950 -5.7058 -5.7058 -5.3418 -5.3418 -5.3339 -5.3339 -5.0635 -5.0635 -4.2571 -4.2571 -4.2364 -4.2364 -4.2265 -4.2265 -3.6144 -3.6144 -3.5923 -3.5923 -3.5732 -3.5732 -3.4918 -3.4918 -3.2330 -3.2330 -3.1635 -3.1635 -3.1629 -3.1629 -2.8478 -2.8478 1.2537 1.2537 1.3210 1.3210 1.4821 1.4821 1.5194 1.5194 1.8030 1.8030 1.8444 1.8444 1.9526 1.9526 2.0574 2.0574 2.0946 2.0946 2.3080 2.3080 2.5311 2.5311 2.6029 2.6029 2.6115 2.6115 2.8082 2.8082 3.0533 3.0533 3.1682 3.1682 3.2673 3.2673 3.5174 3.5174 3.6351 3.6351 3.8259 3.8259 4.1559 4.1559 4.2190 4.2190 4.7246 4.7246 4.8630 4.8630 5.0082 5.0082 5.2245 5.2245 5.3145 5.3145 5.4597 5.4597 5.5004 5.5004 5.8526 5.8526 5.9053 5.9053 6.2248 6.2248 6.3560 6.3560 6.3935 6.3935 6.4494 6.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1843 ( 23611 PWs) bands (ev): -14.3511 -14.3511 -14.3506 -14.3506 -14.3489 -14.3489 -14.3486 -14.3486 -14.3377 -14.3377 -14.3376 -14.3376 -14.3366 -14.3366 -14.3365 -14.3365 -14.3100 -14.3100 -14.3100 -14.3100 -14.3087 -14.3087 -14.3086 -14.3086 -14.2987 -14.2987 -14.2985 -14.2985 -14.2975 -14.2975 -14.2974 -14.2974 -11.7784 -11.7784 -11.7778 -11.7778 -11.7755 -11.7755 -11.7742 -11.7742 -11.7710 -11.7710 -11.7700 -11.7700 -11.7672 -11.7672 -11.7662 -11.7662 -11.7584 -11.7584 -11.7577 -11.7577 -11.7566 -11.7566 -11.7564 -11.7564 -11.7353 -11.7353 -11.7351 -11.7351 -11.7321 -11.7321 -11.7319 -11.7319 -11.7261 -11.7261 -11.7251 -11.7251 -11.7200 -11.7200 -11.7197 -11.7197 -11.7185 -11.7185 -11.7181 -11.7181 -11.7139 -11.7139 -11.7137 -11.7137 -6.0283 -6.0283 -5.8500 -5.8500 -5.3379 -5.3379 -5.3341 -5.3341 -4.8368 -4.8368 -4.4526 -4.4526 -4.2743 -4.2743 -4.2596 -4.2596 -3.5600 -3.5600 -3.5419 -3.5419 -3.4728 -3.4728 -3.4323 -3.4323 -3.2424 -3.2424 -3.2355 -3.2355 -3.1609 -3.1609 -2.9456 -2.9456 1.3425 1.3425 1.3944 1.3944 1.5245 1.5245 1.5705 1.5705 1.6722 1.6722 1.9160 1.9160 1.9543 1.9543 2.0170 2.0170 2.2355 2.2355 2.3528 2.3528 2.4243 2.4243 2.5431 2.5431 2.6820 2.6820 2.8608 2.8608 2.9589 2.9589 3.0338 3.0338 3.2453 3.2453 3.3810 3.3810 3.5718 3.5718 3.6895 3.6895 4.1643 4.1643 4.3126 4.3126 4.3634 4.3634 4.6243 4.6243 5.3051 5.3051 5.3659 5.3659 5.4598 5.4598 5.6069 5.6069 5.7583 5.7583 5.8779 5.8779 6.0000 6.0000 6.1739 6.1739 6.2900 6.2900 6.4013 6.4013 6.5763 6.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.1147 ( 23596 PWs) bands (ev): -14.3512 -14.3512 -14.3503 -14.3503 -14.3492 -14.3492 -14.3485 -14.3485 -14.3376 -14.3376 -14.3375 -14.3375 -14.3367 -14.3367 -14.3365 -14.3365 -14.3101 -14.3101 -14.3100 -14.3100 -14.3086 -14.3086 -14.3086 -14.3086 -14.2986 -14.2986 -14.2986 -14.2986 -14.2975 -14.2975 -14.2974 -14.2974 -11.7785 -11.7785 -11.7774 -11.7774 -11.7759 -11.7759 -11.7741 -11.7741 -11.7712 -11.7712 -11.7693 -11.7693 -11.7676 -11.7676 -11.7655 -11.7655 -11.7585 -11.7585 -11.7577 -11.7577 -11.7564 -11.7564 -11.7558 -11.7558 -11.7353 -11.7353 -11.7351 -11.7351 -11.7320 -11.7320 -11.7317 -11.7317 -11.7259 -11.7259 -11.7254 -11.7254 -11.7202 -11.7202 -11.7196 -11.7196 -11.7183 -11.7183 -11.7182 -11.7182 -11.7141 -11.7141 -11.7137 -11.7137 -5.9670 -5.9670 -5.7040 -5.7040 -5.4183 -5.4183 -5.3751 -5.3751 -4.8436 -4.8436 -4.4088 -4.4088 -4.2901 -4.2901 -4.2310 -4.2310 -3.7760 -3.7760 -3.6007 -3.6007 -3.4802 -3.4802 -3.4672 -3.4672 -3.3110 -3.3110 -3.2925 -3.2925 -3.1715 -3.1715 -2.9700 -2.9700 1.3907 1.3907 1.4238 1.4238 1.5783 1.5783 1.7169 1.7169 1.8907 1.8907 2.0000 2.0000 2.0821 2.0821 2.1772 2.1772 2.2287 2.2287 2.4108 2.4108 2.5331 2.5331 2.6383 2.6383 2.7202 2.7202 2.9536 2.9536 3.1841 3.1841 3.2299 3.2299 3.3539 3.3539 3.6091 3.6091 3.7692 3.7692 3.8481 3.8481 4.2074 4.2074 4.2881 4.2881 4.4240 4.4240 4.6237 4.6237 4.8563 4.8563 5.1071 5.1071 5.2363 5.2363 5.4915 5.4915 5.5971 5.5971 5.7066 5.7066 5.8964 5.8964 5.9713 5.9713 6.1735 6.1735 6.2783 6.2783 6.3620 6.3620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493 0.0697 ( 23589 PWs) bands (ev): -14.3511 -14.3511 -14.3505 -14.3505 -14.3489 -14.3489 -14.3487 -14.3487 -14.3377 -14.3377 -14.3375 -14.3375 -14.3367 -14.3367 -14.3365 -14.3365 -14.3100 -14.3100 -14.3100 -14.3100 -14.3087 -14.3087 -14.3086 -14.3086 -14.2987 -14.2987 -14.2984 -14.2984 -14.2975 -14.2975 -14.2974 -14.2974 -11.7783 -11.7783 -11.7776 -11.7776 -11.7759 -11.7759 -11.7744 -11.7744 -11.7708 -11.7708 -11.7698 -11.7698 -11.7669 -11.7669 -11.7660 -11.7660 -11.7587 -11.7587 -11.7575 -11.7575 -11.7563 -11.7563 -11.7558 -11.7558 -11.7354 -11.7354 -11.7350 -11.7350 -11.7322 -11.7322 -11.7317 -11.7317 -11.7264 -11.7264 -11.7248 -11.7248 -11.7202 -11.7202 -11.7195 -11.7195 -11.7187 -11.7187 -11.7179 -11.7179 -11.7142 -11.7142 -11.7137 -11.7137 -5.9863 -5.9863 -5.6621 -5.6621 -5.4368 -5.4368 -5.3501 -5.3501 -4.9319 -4.9319 -4.3542 -4.3542 -4.2196 -4.2196 -4.1989 -4.1989 -3.7952 -3.7952 -3.7942 -3.7942 -3.4700 -3.4700 -3.4692 -3.4692 -3.3108 -3.3108 -3.2409 -3.2409 -3.1496 -3.1496 -2.9198 -2.9198 1.3310 1.3310 1.3935 1.3935 1.5428 1.5428 1.7502 1.7502 1.8737 1.8737 1.9813 1.9813 2.0035 2.0035 2.1647 2.1647 2.2236 2.2236 2.4318 2.4318 2.6582 2.6582 2.6969 2.6969 2.8251 2.8251 2.9566 2.9566 3.0814 3.0814 3.2270 3.2270 3.3539 3.3539 3.5442 3.5442 3.7254 3.7254 3.9370 3.9370 4.1690 4.1690 4.3212 4.3212 4.6908 4.6908 4.7451 4.7451 4.8690 4.8690 5.1412 5.1412 5.2456 5.2456 5.3308 5.3308 5.4578 5.4578 5.6176 5.6176 5.8971 5.8971 5.9869 5.9869 6.1819 6.1819 6.3236 6.3236 6.3483 6.3483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.2990 ( 23604 PWs) bands (ev): -14.3510 -14.3510 -14.3507 -14.3507 -14.3490 -14.3490 -14.3485 -14.3485 -14.3376 -14.3376 -14.3375 -14.3375 -14.3367 -14.3367 -14.3365 -14.3365 -14.3101 -14.3101 -14.3100 -14.3100 -14.3087 -14.3087 -14.3085 -14.3085 -14.2987 -14.2987 -14.2984 -14.2984 -14.2975 -14.2975 -14.2974 -14.2974 -11.7784 -11.7784 -11.7777 -11.7777 -11.7754 -11.7754 -11.7746 -11.7746 -11.7712 -11.7712 -11.7695 -11.7695 -11.7670 -11.7670 -11.7659 -11.7659 -11.7588 -11.7588 -11.7570 -11.7570 -11.7567 -11.7567 -11.7558 -11.7558 -11.7353 -11.7353 -11.7351 -11.7351 -11.7322 -11.7322 -11.7316 -11.7316 -11.7262 -11.7262 -11.7250 -11.7250 -11.7202 -11.7202 -11.7195 -11.7195 -11.7188 -11.7188 -11.7179 -11.7179 -11.7143 -11.7143 -11.7136 -11.7136 -5.8822 -5.8822 -5.8308 -5.8308 -5.4202 -5.4202 -5.3726 -5.3726 -4.6586 -4.6586 -4.4898 -4.4898 -4.3221 -4.3221 -4.3065 -4.3065 -3.7514 -3.7514 -3.6319 -3.6319 -3.4538 -3.4538 -3.3604 -3.3604 -3.3240 -3.3240 -3.2972 -3.2972 -3.1571 -3.1571 -3.0643 -3.0643 1.5093 1.5093 1.5397 1.5397 1.6647 1.6647 1.7638 1.7638 1.8194 1.8194 1.8470 1.8470 1.9839 1.9839 2.1592 2.1592 2.2686 2.2686 2.4468 2.4468 2.5438 2.5438 2.6868 2.6868 2.7158 2.7158 2.8229 2.8229 3.1260 3.1260 3.2536 3.2536 3.3291 3.3291 3.4605 3.4605 3.7083 3.7083 3.9072 3.9072 4.1651 4.1651 4.2813 4.2813 4.3493 4.3493 4.5215 4.5215 5.1593 5.1593 5.2291 5.2291 5.4161 5.4161 5.5603 5.5603 5.6352 5.6352 5.7106 5.7106 5.7945 5.7945 5.9003 5.9003 6.1572 6.1572 6.2673 6.2673 6.4055 6.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4986 0.2294 ( 23564 PWs) bands (ev): -14.3511 -14.3511 -14.3504 -14.3504 -14.3493 -14.3493 -14.3484 -14.3484 -14.3375 -14.3375 -14.3374 -14.3374 -14.3368 -14.3368 -14.3365 -14.3365 -14.3101 -14.3101 -14.3100 -14.3100 -14.3087 -14.3087 -14.3085 -14.3085 -14.2987 -14.2987 -14.2984 -14.2984 -14.2974 -14.2974 -14.2974 -14.2974 -11.7785 -11.7785 -11.7771 -11.7771 -11.7760 -11.7760 -11.7745 -11.7745 -11.7712 -11.7712 -11.7689 -11.7689 -11.7674 -11.7674 -11.7653 -11.7653 -11.7589 -11.7589 -11.7569 -11.7569 -11.7564 -11.7564 -11.7555 -11.7555 -11.7353 -11.7353 -11.7352 -11.7352 -11.7322 -11.7322 -11.7314 -11.7314 -11.7263 -11.7263 -11.7250 -11.7250 -11.7201 -11.7201 -11.7198 -11.7198 -11.7188 -11.7188 -11.7177 -11.7177 -11.7146 -11.7146 -11.7136 -11.7136 -5.7110 -5.7110 -5.6533 -5.6533 -5.5624 -5.5624 -5.5324 -5.5324 -4.5159 -4.5159 -4.4571 -4.4571 -4.3774 -4.3774 -4.3705 -4.3705 -3.8639 -3.8639 -3.5661 -3.5661 -3.5550 -3.5550 -3.5331 -3.5331 -3.2875 -3.2875 -3.2669 -3.2669 -3.2207 -3.2207 -3.1954 -3.1954 1.6091 1.6091 1.7464 1.7464 1.7827 1.7827 1.8291 1.8291 1.9401 1.9401 1.9973 1.9973 2.0380 2.0380 2.0724 2.0724 2.3332 2.3332 2.3541 2.3541 2.6505 2.6505 2.8002 2.8002 2.9351 2.9351 3.1732 3.1732 3.2574 3.2574 3.3694 3.3694 3.8053 3.8053 3.8407 3.8407 4.0268 4.0268 4.0336 4.0336 4.1062 4.1062 4.2809 4.2809 4.4061 4.4061 4.4881 4.4881 4.5693 4.5693 4.9023 4.9023 5.0916 5.0916 5.2982 5.2982 5.3930 5.3930 5.4796 5.4796 5.4903 5.4903 5.5494 5.5494 5.9128 5.9128 6.1484 6.1484 6.2664 6.2664 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 0.9419 0.9419 0.9077 0.9077 0.0451 0.0451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4986 0.4137 ( 23613 PWs) bands (ev): -14.3510 -14.3510 -14.3507 -14.3507 -14.3490 -14.3490 -14.3486 -14.3486 -14.3375 -14.3375 -14.3374 -14.3374 -14.3367 -14.3367 -14.3366 -14.3366 -14.3101 -14.3101 -14.3100 -14.3100 -14.3087 -14.3087 -14.3086 -14.3086 -14.2986 -14.2986 -14.2985 -14.2985 -14.2974 -14.2974 -14.2974 -14.2974 -11.7782 -11.7782 -11.7776 -11.7776 -11.7756 -11.7756 -11.7749 -11.7749 -11.7707 -11.7707 -11.7697 -11.7697 -11.7666 -11.7666 -11.7656 -11.7656 -11.7586 -11.7586 -11.7578 -11.7578 -11.7559 -11.7559 -11.7555 -11.7555 -11.7353 -11.7353 -11.7352 -11.7352 -11.7320 -11.7320 -11.7316 -11.7316 -11.7260 -11.7260 -11.7253 -11.7253 -11.7201 -11.7201 -11.7199 -11.7199 -11.7185 -11.7185 -11.7180 -11.7180 -11.7143 -11.7143 -11.7138 -11.7138 -5.7410 -5.7410 -5.7184 -5.7184 -5.4830 -5.4830 -5.4580 -5.4580 -4.6404 -4.6404 -4.6397 -4.6397 -4.2135 -4.2135 -4.1661 -4.1661 -3.9148 -3.9148 -3.7919 -3.7919 -3.5133 -3.5133 -3.4504 -3.4504 -3.3861 -3.3861 -3.3719 -3.3719 -3.0825 -3.0825 -3.0666 -3.0666 1.4802 1.4802 1.5647 1.5647 1.6823 1.6823 1.7153 1.7153 1.8206 1.8206 1.8712 1.8712 2.2043 2.2043 2.2580 2.2580 2.5440 2.5440 2.6428 2.6428 2.7434 2.7434 2.8793 2.8793 2.9292 2.9292 3.0695 3.0695 3.2775 3.2775 3.3737 3.3737 3.7264 3.7264 3.7694 3.7694 3.9988 3.9988 4.1603 4.1603 4.1800 4.1800 4.2643 4.2643 4.3871 4.3871 4.4926 4.4926 4.7456 4.7456 4.7883 4.7883 5.0111 5.0111 5.0267 5.0267 5.3283 5.3283 5.4362 5.4362 5.7197 5.7197 5.7624 5.7624 5.9877 5.9877 6.0826 6.0826 6.2106 6.2106 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 0.9922 0.9922 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 23585 PWs) bands (ev): -14.3512 -14.3512 -14.3504 -14.3504 -14.3491 -14.3491 -14.3487 -14.3487 -14.3376 -14.3376 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3096 -14.3096 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7782 -11.7782 -11.7773 -11.7773 -11.7760 -11.7760 -11.7740 -11.7740 -11.7709 -11.7709 -11.7691 -11.7691 -11.7683 -11.7683 -11.7664 -11.7664 -11.7585 -11.7585 -11.7575 -11.7575 -11.7562 -11.7562 -11.7559 -11.7559 -11.7353 -11.7353 -11.7337 -11.7337 -11.7328 -11.7328 -11.7314 -11.7314 -11.7269 -11.7269 -11.7236 -11.7236 -11.7220 -11.7220 -11.7204 -11.7204 -11.7178 -11.7178 -11.7169 -11.7169 -11.7147 -11.7147 -11.7138 -11.7138 -5.9915 -5.9915 -5.6364 -5.6364 -5.4349 -5.4349 -5.3579 -5.3579 -4.9570 -4.9570 -4.3881 -4.3881 -4.1917 -4.1917 -4.1873 -4.1873 -3.7797 -3.7797 -3.7620 -3.7620 -3.5402 -3.5402 -3.4694 -3.4694 -3.2918 -3.2918 -3.2315 -3.2315 -3.1535 -3.1535 -2.9153 -2.9153 1.3100 1.3100 1.4975 1.4975 1.5635 1.5635 1.7088 1.7088 1.8213 1.8213 1.9175 1.9175 1.9767 1.9767 2.1759 2.1759 2.2434 2.2434 2.4503 2.4503 2.4911 2.4911 2.5703 2.5703 2.8548 2.8548 2.9491 2.9491 3.1833 3.1833 3.3355 3.3355 3.5141 3.5141 3.6315 3.6315 3.7556 3.7556 3.9169 3.9169 4.1462 4.1462 4.2914 4.2914 4.5734 4.5734 4.8264 4.8264 5.0020 5.0020 5.0731 5.0731 5.2429 5.2429 5.3566 5.3566 5.4468 5.4468 5.6664 5.6664 5.8231 5.8231 5.9046 5.9046 6.0754 6.0754 6.2349 6.2349 6.3325 6.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1843 ( 23593 PWs) bands (ev): -14.3510 -14.3510 -14.3506 -14.3506 -14.3489 -14.3489 -14.3487 -14.3487 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3096 -14.3096 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2979 -14.2979 -14.2973 -14.2973 -11.7781 -11.7781 -11.7777 -11.7777 -11.7756 -11.7756 -11.7741 -11.7741 -11.7707 -11.7707 -11.7698 -11.7698 -11.7676 -11.7676 -11.7666 -11.7666 -11.7583 -11.7583 -11.7575 -11.7575 -11.7563 -11.7563 -11.7561 -11.7561 -11.7354 -11.7354 -11.7337 -11.7337 -11.7328 -11.7328 -11.7313 -11.7313 -11.7268 -11.7268 -11.7238 -11.7238 -11.7221 -11.7221 -11.7205 -11.7205 -11.7176 -11.7176 -11.7171 -11.7171 -11.7145 -11.7145 -11.7139 -11.7139 -5.9284 -5.9284 -5.7627 -5.7627 -5.4174 -5.4174 -5.3775 -5.3775 -4.7545 -4.7545 -4.4177 -4.4177 -4.3510 -4.3510 -4.2779 -4.2779 -3.6941 -3.6941 -3.6371 -3.6371 -3.4865 -3.4865 -3.4258 -3.4258 -3.3135 -3.3135 -3.2424 -3.2424 -3.2197 -3.2197 -3.0115 -3.0115 1.4094 1.4094 1.4673 1.4673 1.5749 1.5749 1.8286 1.8286 1.9031 1.9031 1.9625 1.9625 2.0158 2.0158 2.2230 2.2230 2.2730 2.2730 2.3436 2.3436 2.4090 2.4090 2.6535 2.6535 2.8450 2.8450 2.9447 2.9447 3.1327 3.1327 3.2167 3.2167 3.3392 3.3392 3.5299 3.5299 3.6257 3.6257 3.7300 3.7300 4.1991 4.1991 4.3243 4.3243 4.3454 4.3454 4.6206 4.6206 5.0642 5.0642 5.2466 5.2466 5.3837 5.3837 5.5324 5.5324 5.6292 5.6292 5.7205 5.7205 5.8324 5.8324 5.9932 5.9932 6.1905 6.1905 6.3198 6.3198 6.4380 6.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.1147 ( 23596 PWs) bands (ev): -14.3511 -14.3511 -14.3505 -14.3505 -14.3491 -14.3491 -14.3486 -14.3486 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7783 -11.7783 -11.7774 -11.7774 -11.7758 -11.7758 -11.7741 -11.7741 -11.7707 -11.7707 -11.7690 -11.7690 -11.7681 -11.7681 -11.7661 -11.7661 -11.7586 -11.7586 -11.7574 -11.7574 -11.7562 -11.7562 -11.7556 -11.7556 -11.7354 -11.7354 -11.7338 -11.7338 -11.7327 -11.7327 -11.7312 -11.7312 -11.7267 -11.7267 -11.7238 -11.7238 -11.7222 -11.7222 -11.7204 -11.7204 -11.7175 -11.7175 -11.7171 -11.7171 -11.7145 -11.7145 -11.7140 -11.7140 -5.8724 -5.8724 -5.6360 -5.6360 -5.4319 -5.4319 -5.4109 -5.4109 -4.7560 -4.7560 -4.4264 -4.4264 -4.2872 -4.2872 -4.2785 -4.2785 -3.8559 -3.8559 -3.7107 -3.7107 -3.6023 -3.6023 -3.4710 -3.4710 -3.3387 -3.3387 -3.3109 -3.3109 -3.2522 -3.2522 -3.0470 -3.0470 1.4363 1.4363 1.6088 1.6088 1.7102 1.7102 1.8081 1.8081 2.0109 2.0109 2.1209 2.1209 2.1659 2.1659 2.3490 2.3490 2.4881 2.4881 2.5722 2.5722 2.6758 2.6758 2.8422 2.8422 2.9575 2.9575 3.0428 3.0428 3.1775 3.1775 3.2980 3.2980 3.4269 3.4269 3.6293 3.6293 3.8381 3.8381 3.8893 3.8893 4.1919 4.1919 4.2553 4.2553 4.3611 4.3611 4.5272 4.5272 4.7496 4.7496 5.0002 5.0002 5.0933 5.0933 5.3248 5.3248 5.4771 5.4771 5.5852 5.5852 5.7826 5.7826 5.8822 5.8822 5.9895 5.9895 6.1103 6.1103 6.2140 6.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493 0.0697 ( 23587 PWs) bands (ev): -14.3510 -14.3510 -14.3506 -14.3506 -14.3490 -14.3490 -14.3487 -14.3487 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7781 -11.7781 -11.7775 -11.7775 -11.7757 -11.7757 -11.7744 -11.7744 -11.7705 -11.7705 -11.7696 -11.7696 -11.7673 -11.7673 -11.7664 -11.7664 -11.7586 -11.7586 -11.7575 -11.7575 -11.7562 -11.7562 -11.7555 -11.7555 -11.7354 -11.7354 -11.7337 -11.7337 -11.7328 -11.7328 -11.7314 -11.7314 -11.7268 -11.7268 -11.7236 -11.7236 -11.7221 -11.7221 -11.7203 -11.7203 -11.7178 -11.7178 -11.7169 -11.7169 -11.7147 -11.7147 -11.7138 -11.7138 -5.8902 -5.8902 -5.6012 -5.6012 -5.4279 -5.4279 -5.4140 -5.4140 -4.8363 -4.8363 -4.3646 -4.3646 -4.2602 -4.2602 -4.1779 -4.1779 -3.9414 -3.9414 -3.7615 -3.7615 -3.6897 -3.6897 -3.5174 -3.5174 -3.3668 -3.3668 -3.2338 -3.2338 -3.2127 -3.2127 -2.9732 -2.9732 1.3710 1.3710 1.5790 1.5790 1.7104 1.7104 1.8151 1.8151 1.9515 1.9515 1.9997 1.9997 2.2298 2.2298 2.4254 2.4254 2.4758 2.4758 2.5892 2.5892 2.7120 2.7120 2.8361 2.8361 2.8979 2.8979 3.0851 3.0851 3.1839 3.1839 3.3613 3.3613 3.4936 3.4936 3.6365 3.6365 3.7265 3.7265 3.9785 3.9785 4.1068 4.1068 4.3240 4.3240 4.5348 4.5348 4.6791 4.6791 4.8289 4.8289 4.9948 4.9948 5.1670 5.1670 5.2610 5.2610 5.3690 5.3690 5.5280 5.5280 5.6535 5.6535 5.8877 5.8877 5.9398 5.9398 6.1023 6.1023 6.1783 6.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.2990 ( 23599 PWs) bands (ev): -14.3509 -14.3509 -14.3507 -14.3507 -14.3490 -14.3490 -14.3486 -14.3486 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3096 -14.3096 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7781 -11.7781 -11.7776 -11.7776 -11.7754 -11.7754 -11.7745 -11.7745 -11.7707 -11.7707 -11.7695 -11.7695 -11.7674 -11.7674 -11.7664 -11.7664 -11.7586 -11.7586 -11.7574 -11.7574 -11.7561 -11.7561 -11.7556 -11.7556 -11.7354 -11.7354 -11.7338 -11.7338 -11.7328 -11.7328 -11.7313 -11.7313 -11.7268 -11.7268 -11.7237 -11.7237 -11.7221 -11.7221 -11.7203 -11.7203 -11.7178 -11.7178 -11.7169 -11.7169 -11.7147 -11.7147 -11.7138 -11.7138 -5.7942 -5.7942 -5.7471 -5.7471 -5.4351 -5.4351 -5.4068 -5.4068 -4.6145 -4.6145 -4.4582 -4.4582 -4.3868 -4.3868 -4.3020 -4.3020 -3.8027 -3.8027 -3.6957 -3.6957 -3.5438 -3.5438 -3.4608 -3.4608 -3.3728 -3.3728 -3.3377 -3.3377 -3.2482 -3.2482 -3.0997 -3.0997 1.6050 1.6050 1.6761 1.6761 1.7582 1.7582 1.8661 1.8661 1.9552 1.9552 2.0273 2.0273 2.1672 2.1672 2.2995 2.2995 2.4448 2.4448 2.6057 2.6057 2.7193 2.7193 2.8039 2.8039 2.8473 2.8473 3.0302 3.0302 3.1093 3.1093 3.2861 3.2861 3.4641 3.4641 3.5406 3.5406 3.7239 3.7239 3.8870 3.8870 4.1275 4.1275 4.2092 4.2092 4.3251 4.3251 4.5140 4.5140 4.9103 4.9103 5.0443 5.0443 5.2767 5.2767 5.4149 5.4149 5.5047 5.5047 5.6613 5.6613 5.7689 5.7689 5.8444 5.8444 5.9409 5.9409 6.1266 6.1266 6.2648 6.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4986 0.2294 ( 23600 PWs) bands (ev): -14.3510 -14.3510 -14.3505 -14.3505 -14.3492 -14.3492 -14.3485 -14.3485 -14.3374 -14.3374 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2972 -14.2972 -11.7783 -11.7783 -11.7773 -11.7773 -11.7755 -11.7755 -11.7745 -11.7745 -11.7709 -11.7709 -11.7688 -11.7688 -11.7678 -11.7678 -11.7658 -11.7658 -11.7588 -11.7588 -11.7573 -11.7573 -11.7560 -11.7560 -11.7553 -11.7553 -11.7355 -11.7355 -11.7339 -11.7339 -11.7328 -11.7328 -11.7313 -11.7313 -11.7267 -11.7267 -11.7236 -11.7236 -11.7222 -11.7222 -11.7202 -11.7202 -11.7178 -11.7178 -11.7167 -11.7167 -11.7148 -11.7148 -11.7138 -11.7138 -5.6484 -5.6484 -5.5997 -5.5997 -5.5234 -5.5234 -5.4971 -5.4971 -4.5484 -4.5484 -4.4731 -4.4731 -4.3687 -4.3687 -4.3410 -4.3410 -3.8951 -3.8951 -3.7151 -3.7151 -3.6069 -3.6069 -3.5611 -3.5611 -3.3892 -3.3892 -3.3462 -3.3462 -3.3127 -3.3127 -3.2531 -3.2531 1.7220 1.7220 1.8410 1.8410 1.8782 1.8782 1.9257 1.9257 2.1617 2.1617 2.2047 2.2047 2.2707 2.2707 2.4322 2.4322 2.4777 2.4777 2.5843 2.5843 2.8223 2.8223 2.9483 2.9483 3.1014 3.1014 3.3222 3.3222 3.4283 3.4283 3.4784 3.4784 3.7249 3.7249 3.8085 3.8085 3.9378 3.9378 4.0275 4.0275 4.1162 4.1162 4.2027 4.2027 4.3002 4.3002 4.4086 4.4086 4.4862 4.4862 4.6706 4.6706 4.9645 4.9645 5.1002 5.1002 5.1752 5.1752 5.2586 5.2586 5.4499 5.4499 5.5677 5.5677 5.7589 5.7589 5.9880 5.9880 6.1951 6.1951 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 0.9999 0.9999 0.9389 0.9389 0.0222 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4986 0.4137 ( 23589 PWs) bands (ev): -14.3509 -14.3509 -14.3507 -14.3507 -14.3490 -14.3490 -14.3486 -14.3486 -14.3374 -14.3374 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2972 -14.2972 -11.7782 -11.7782 -11.7774 -11.7774 -11.7756 -11.7756 -11.7746 -11.7746 -11.7704 -11.7704 -11.7695 -11.7695 -11.7672 -11.7672 -11.7661 -11.7661 -11.7587 -11.7587 -11.7575 -11.7575 -11.7561 -11.7561 -11.7551 -11.7551 -11.7355 -11.7355 -11.7338 -11.7338 -11.7327 -11.7327 -11.7313 -11.7313 -11.7266 -11.7266 -11.7238 -11.7238 -11.7222 -11.7222 -11.7203 -11.7203 -11.7175 -11.7175 -11.7169 -11.7169 -11.7146 -11.7146 -11.7140 -11.7140 -5.6713 -5.6713 -5.6510 -5.6510 -5.4688 -5.4688 -5.4492 -5.4492 -4.5922 -4.5922 -4.5628 -4.5628 -4.2590 -4.2590 -4.2037 -4.2037 -3.9837 -3.9837 -3.8693 -3.8693 -3.6876 -3.6876 -3.5631 -3.5631 -3.4068 -3.4068 -3.3991 -3.3991 -3.1581 -3.1581 -3.1186 -3.1186 1.5093 1.5093 1.6148 1.6148 1.8508 1.8508 1.8805 1.8805 2.0512 2.0512 2.1217 2.1217 2.5037 2.5037 2.5825 2.5825 2.7200 2.7200 2.7399 2.7399 2.8991 2.8991 3.0312 3.0312 3.1273 3.1273 3.2903 3.2903 3.3967 3.3967 3.4640 3.4640 3.7158 3.7158 3.7530 3.7530 3.9033 3.9033 4.0028 4.0028 4.1202 4.1202 4.2077 4.2077 4.3517 4.3517 4.4702 4.4702 4.5585 4.5585 4.6926 4.6926 4.8512 4.8512 4.9870 4.9870 5.1893 5.1893 5.3618 5.3618 5.5306 5.5306 5.6063 5.6063 5.7894 5.7894 5.9455 5.9455 6.0298 6.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 23586 PWs) bands (ev): -14.3508 -14.3508 -14.3508 -14.3508 -14.3489 -14.3489 -14.3489 -14.3489 -14.3372 -14.3372 -14.3372 -14.3372 -14.3369 -14.3369 -14.3369 -14.3369 -14.3098 -14.3098 -14.3098 -14.3098 -14.3089 -14.3089 -14.3089 -14.3089 -14.2984 -14.2984 -14.2984 -14.2984 -14.2975 -14.2975 -14.2975 -14.2975 -11.7777 -11.7777 -11.7776 -11.7776 -11.7750 -11.7750 -11.7750 -11.7750 -11.7699 -11.7699 -11.7698 -11.7698 -11.7676 -11.7676 -11.7675 -11.7675 -11.7579 -11.7579 -11.7579 -11.7579 -11.7557 -11.7557 -11.7557 -11.7557 -11.7342 -11.7342 -11.7342 -11.7342 -11.7319 -11.7319 -11.7319 -11.7319 -11.7254 -11.7254 -11.7254 -11.7254 -11.7219 -11.7219 -11.7219 -11.7219 -11.7165 -11.7165 -11.7164 -11.7164 -11.7148 -11.7148 -11.7148 -11.7148 -5.7294 -5.7294 -5.7294 -5.7294 -5.4561 -5.4561 -5.4561 -5.4561 -4.6823 -4.6823 -4.6823 -4.6823 -4.1519 -4.1519 -4.1519 -4.1519 -3.8589 -3.8589 -3.8589 -3.8589 -3.5379 -3.5379 -3.5379 -3.5379 -3.3400 -3.3400 -3.3400 -3.3400 -3.0577 -3.0577 -3.0577 -3.0577 1.4599 1.4599 1.4599 1.4599 1.7844 1.7844 1.7844 1.7844 1.9819 1.9819 1.9819 1.9819 2.0927 2.0927 2.0927 2.0927 2.2360 2.2360 2.2360 2.2360 2.8522 2.8522 2.8522 2.8522 3.2176 3.2176 3.2176 3.2176 3.3865 3.3865 3.3865 3.3865 3.8201 3.8201 3.8201 3.8201 4.1100 4.1100 4.1100 4.1100 4.2215 4.2215 4.2215 4.2215 4.5917 4.5917 4.5917 4.5917 4.7663 4.7663 4.7663 4.7663 5.0047 5.0047 5.0047 5.0047 5.3621 5.3621 5.3621 5.3621 5.5259 5.5259 5.5259 5.5259 6.0504 6.0504 6.0504 6.0504 6.1877 6.1877 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 0.0347 0.0347 0.0346 0.0346 0.0000 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-5.6865 -5.5304 -5.5304 -5.5303 -5.5303 -4.5667 -4.5667 -4.5666 -4.5666 -4.3118 -4.3118 -4.3113 -4.3113 -3.7477 -3.7477 -3.7474 -3.7474 -3.4943 -3.4943 -3.4939 -3.4939 -3.3420 -3.3420 -3.3415 -3.3415 -3.1522 -3.1522 -3.1520 -3.1520 1.5421 1.5421 1.5906 1.5906 1.6993 1.6993 1.7635 1.7635 1.9119 1.9119 1.9832 1.9832 2.1675 2.1675 2.2028 2.2028 2.5027 2.5027 2.5207 2.5207 2.7538 2.7538 2.7973 2.7973 2.9917 2.9917 3.0326 3.0326 3.1682 3.1682 3.2007 3.2007 3.7736 3.7736 3.8150 3.8150 3.9626 3.9626 4.0226 4.0226 4.1352 4.1352 4.1550 4.1550 4.3909 4.3909 4.4167 4.4167 4.8087 4.8087 4.8172 4.8172 5.1756 5.1756 5.2413 5.2413 5.5158 5.5158 5.5257 5.5257 5.6039 5.6039 5.6215 5.6215 6.1198 6.1198 6.1775 6.1775 6.2485 6.2485 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 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0.0000 0.0000 k =-0.5000 0.2493-0.1147 ( 23556 PWs) bands (ev): -14.3508 -14.3508 -14.3507 -14.3507 -14.3489 -14.3489 -14.3488 -14.3488 -14.3371 -14.3371 -14.3371 -14.3371 -14.3369 -14.3369 -14.3369 -14.3369 -14.3099 -14.3099 -14.3097 -14.3097 -14.3089 -14.3089 -14.3089 -14.3089 -14.2984 -14.2984 -14.2983 -14.2983 -14.2977 -14.2977 -14.2974 -14.2974 -11.7781 -11.7781 -11.7773 -11.7773 -11.7758 -11.7758 -11.7741 -11.7741 -11.7697 -11.7697 -11.7696 -11.7696 -11.7681 -11.7681 -11.7669 -11.7669 -11.7585 -11.7585 -11.7573 -11.7573 -11.7561 -11.7561 -11.7553 -11.7553 -11.7345 -11.7345 -11.7341 -11.7341 -11.7319 -11.7319 -11.7318 -11.7318 -11.7255 -11.7255 -11.7250 -11.7250 -11.7222 -11.7222 -11.7218 -11.7218 -11.7161 -11.7161 -11.7160 -11.7160 -11.7151 -11.7151 -11.7148 -11.7148 -5.6474 -5.6474 -5.6473 -5.6473 -5.4737 -5.4737 -5.4735 -5.4735 -4.5558 -4.5558 -4.5556 -4.5556 -4.3060 -4.3060 -4.3060 -4.3060 -3.8968 -3.8968 -3.8965 -3.8965 -3.5163 -3.5163 -3.5160 -3.5160 -3.4293 -3.4293 -3.4290 -3.4290 -3.2041 -3.2041 -3.2040 -3.2040 1.5731 1.5731 1.5820 1.5820 1.8687 1.8687 1.8861 1.8861 2.2422 2.2422 2.2552 2.2552 2.3560 2.3560 2.3874 2.3874 2.6379 2.6379 2.6917 2.6917 2.9293 2.9293 2.9944 2.9944 3.1507 3.1507 3.1571 3.1571 3.4704 3.4704 3.5541 3.5541 3.7932 3.7932 3.7949 3.7949 3.9191 3.9191 3.9966 3.9966 4.1104 4.1104 4.1747 4.1747 4.2835 4.2835 4.3075 4.3075 4.6023 4.6023 4.6735 4.6735 4.9112 4.9112 4.9566 4.9566 5.2891 5.2891 5.3566 5.3566 5.4568 5.4568 5.5574 5.5574 5.8673 5.8673 5.9144 5.9144 6.0473 6.0473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0335 0.0335 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493 0.0697 ( 23602 PWs) bands (ev): -14.3508 -14.3508 -14.3507 -14.3507 -14.3490 -14.3490 -14.3488 -14.3488 -14.3372 -14.3372 -14.3371 -14.3371 -14.3369 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2.9400 2.9400 2.9494 2.9494 3.2396 3.2396 3.2456 3.2456 3.5005 3.5005 3.6409 3.6409 3.7619 3.7619 3.7619 3.7619 3.9548 3.9548 4.0206 4.0206 4.1804 4.1804 4.1810 4.1810 4.4328 4.4328 4.5087 4.5087 4.6517 4.6517 4.6908 4.6908 4.9661 4.9661 4.9908 4.9908 5.1236 5.1236 5.2312 5.2312 5.4144 5.4144 5.4255 5.4255 5.8535 5.8535 5.9285 5.9285 6.0227 6.0227 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 0.9997 0.9997 0.9624 0.9624 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2493-0.2990 ( 23568 PWs) bands (ev): -14.3509 -14.3509 -14.3507 -14.3507 -14.3489 -14.3489 -14.3488 -14.3488 -14.3372 -14.3372 -14.3371 -14.3371 -14.3369 -14.3369 -14.3368 -14.3368 -14.3098 -14.3098 -14.3098 -14.3098 -14.3089 -14.3089 -14.3089 -14.3089 -14.2984 -14.2984 -14.2984 -14.2984 -14.2976 -14.2976 -14.2974 -14.2974 -11.7778 -11.7778 -11.7776 -11.7776 -11.7754 -11.7754 -11.7743 -11.7743 -11.7701 -11.7701 -11.7695 -11.7695 -11.7677 -11.7677 -11.7671 -11.7671 -11.7582 -11.7582 -11.7577 -11.7577 -11.7557 -11.7557 -11.7555 -11.7555 -11.7344 -11.7344 -11.7342 -11.7342 -11.7320 -11.7320 -11.7319 -11.7319 -11.7255 -11.7255 -11.7250 -11.7250 -11.7219 -11.7219 -11.7218 -11.7218 -11.7164 -11.7164 -11.7163 -11.7163 -11.7150 -11.7150 -11.7145 -11.7145 -5.6108 -5.6108 -5.6108 -5.6108 -5.5220 -5.5220 -5.5220 -5.5220 -4.5337 -4.5337 -4.5334 -4.5334 -4.3379 -4.3379 -4.3372 -4.3372 -3.7697 -3.7697 -3.7691 -3.7691 -3.6308 -3.6308 -3.6307 -3.6307 -3.3995 -3.3995 -3.3990 -3.3990 -3.2357 -3.2357 -3.2355 -3.2355 1.7314 1.7314 1.7676 1.7676 1.8719 1.8719 1.9444 1.9444 2.0859 2.0859 2.1251 2.1251 2.3538 2.3538 2.3929 2.3929 2.6605 2.6605 2.6942 2.6942 2.9245 2.9245 2.9547 2.9547 3.1468 3.1468 3.1907 3.1907 3.3774 3.3774 3.4200 3.4200 3.7221 3.7221 3.7322 3.7322 3.8339 3.8339 3.8889 3.8889 4.0977 4.0977 4.1408 4.1408 4.2904 4.2904 4.3719 4.3719 4.6381 4.6381 4.6620 4.6620 5.0588 5.0588 5.0611 5.0611 5.2699 5.2699 5.3597 5.3597 5.5863 5.5863 5.6659 5.6659 5.9410 5.9410 5.9783 5.9783 6.1238 6.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0812 0.0812 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4986 0.2294 ( 23540 PWs) bands (ev): -14.3508 -14.3508 -14.3508 -14.3508 -14.3489 -14.3489 -14.3489 -14.3489 -14.3372 -14.3372 -14.3372 -14.3372 -14.3368 -14.3368 -14.3368 -14.3368 -14.3098 -14.3098 -14.3098 -14.3098 -14.3089 -14.3089 -14.3088 -14.3088 -14.2984 -14.2984 -14.2983 -14.2983 -14.2975 -14.2975 -14.2974 -14.2974 -11.7778 -11.7778 -11.7778 -11.7778 -11.7748 -11.7748 -11.7748 -11.7748 -11.7698 -11.7698 -11.7698 -11.7698 -11.7672 -11.7672 -11.7671 -11.7671 -11.7582 -11.7582 -11.7582 -11.7582 -11.7553 -11.7553 -11.7553 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9866 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4986 0.4137 ( 23606 PWs) bands (ev): -14.3508 -14.3508 -14.3507 -14.3507 -14.3490 -14.3490 -14.3487 -14.3487 -14.3371 -14.3371 -14.3371 -14.3371 -14.3369 -14.3369 -14.3368 -14.3368 -14.3098 -14.3098 -14.3097 -14.3097 -14.3089 -14.3089 -14.3088 -14.3088 -14.2984 -14.2984 -14.2983 -14.2983 -14.2976 -14.2976 -14.2974 -14.2974 -11.7782 -11.7782 -11.7772 -11.7772 -11.7755 -11.7755 -11.7744 -11.7744 -11.7697 -11.7697 -11.7695 -11.7695 -11.7678 -11.7678 -11.7668 -11.7668 -11.7586 -11.7586 -11.7574 -11.7574 -11.7561 -11.7561 -11.7549 -11.7549 -11.7345 -11.7345 -11.7342 -11.7342 -11.7320 -11.7320 -11.7320 -11.7320 -11.7253 -11.7253 -11.7249 -11.7249 -11.7222 -11.7222 -11.7215 -11.7215 -11.7162 -11.7162 -11.7160 -11.7160 -11.7149 -11.7149 -11.7147 -11.7147 -5.5502 -5.5502 -5.5500 -5.5500 -5.4853 -5.4853 -5.4852 -5.4852 -4.4918 -4.4918 -4.4917 -4.4917 -4.3023 -4.3023 -4.3019 -4.3019 -4.0008 -4.0008 -4.0002 -4.0002 -3.7642 -3.7642 -3.7638 -3.7638 -3.3573 -3.3573 -3.3571 -3.3571 -3.2677 -3.2677 -3.2675 -3.2675 1.6381 1.6381 1.6764 1.6764 1.8568 1.8568 1.8576 1.8576 2.5609 2.5609 2.5956 2.5956 2.7551 2.7551 2.7677 2.7677 2.9469 2.9469 2.9560 2.9560 3.0860 3.0860 3.1053 3.1053 3.4858 3.4858 3.4894 3.4894 3.6290 3.6290 3.6547 3.6547 3.7889 3.7889 3.8003 3.8003 3.9432 3.9432 3.9512 3.9512 4.0318 4.0318 4.1630 4.1630 4.1711 4.1711 4.2180 4.2180 4.3758 4.3758 4.4881 4.4881 4.7515 4.7515 4.7697 4.7697 5.0459 5.0459 5.1453 5.1453 5.3466 5.3466 5.4600 5.4600 5.5431 5.5431 5.5994 5.5994 5.7837 5.7837 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 0.9999 0.9999 0.9998 0.9998 0.9184 0.9184 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.1843 ( 23593 PWs) bands (ev): -14.3510 -14.3510 -14.3506 -14.3506 -14.3489 -14.3489 -14.3487 -14.3487 -14.3375 -14.3375 -14.3374 -14.3374 -14.3367 -14.3367 -14.3366 -14.3366 -14.3101 -14.3101 -14.3096 -14.3096 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7781 -11.7781 -11.7777 -11.7777 -11.7756 -11.7756 -11.7741 -11.7741 -11.7707 -11.7707 -11.7698 -11.7698 -11.7676 -11.7676 -11.7666 -11.7666 -11.7583 -11.7583 -11.7575 -11.7575 -11.7563 -11.7563 -11.7561 -11.7561 -11.7354 -11.7354 -11.7337 -11.7337 -11.7328 -11.7328 -11.7313 -11.7313 -11.7268 -11.7268 -11.7238 -11.7238 -11.7221 -11.7221 -11.7205 -11.7205 -11.7176 -11.7176 -11.7171 -11.7171 -11.7145 -11.7145 -11.7139 -11.7139 -5.9284 -5.9284 -5.7627 -5.7627 -5.4174 -5.4174 -5.3775 -5.3775 -4.7545 -4.7545 -4.4177 -4.4177 -4.3510 -4.3510 -4.2778 -4.2778 -3.6940 -3.6940 -3.6371 -3.6371 -3.4865 -3.4865 -3.4258 -3.4258 -3.3135 -3.3135 -3.2424 -3.2424 -3.2197 -3.2197 -3.0115 -3.0115 1.4094 1.4094 1.4673 1.4673 1.5749 1.5749 1.8286 1.8286 1.9031 1.9031 1.9625 1.9625 2.0158 2.0158 2.2230 2.2230 2.2730 2.2730 2.3436 2.3436 2.4091 2.4091 2.6535 2.6535 2.8450 2.8450 2.9447 2.9447 3.1327 3.1327 3.2167 3.2167 3.3392 3.3392 3.5299 3.5299 3.6257 3.6257 3.7300 3.7300 4.1991 4.1991 4.3243 4.3243 4.3454 4.3454 4.6206 4.6206 5.0642 5.0642 5.2467 5.2467 5.3837 5.3837 5.5324 5.5324 5.6292 5.6292 5.7205 5.7205 5.8324 5.8324 5.9932 5.9932 6.1905 6.1905 6.3198 6.3198 6.4380 6.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2493 0.1147 ( 23596 PWs) bands (ev): -14.3511 -14.3511 -14.3505 -14.3505 -14.3491 -14.3491 -14.3486 -14.3486 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7783 -11.7783 -11.7774 -11.7774 -11.7758 -11.7758 -11.7741 -11.7741 -11.7707 -11.7707 -11.7690 -11.7690 -11.7681 -11.7681 -11.7661 -11.7661 -11.7586 -11.7586 -11.7574 -11.7574 -11.7562 -11.7562 -11.7556 -11.7556 -11.7354 -11.7354 -11.7337 -11.7337 -11.7328 -11.7328 -11.7312 -11.7312 -11.7267 -11.7267 -11.7238 -11.7238 -11.7222 -11.7222 -11.7204 -11.7204 -11.7174 -11.7174 -11.7171 -11.7171 -11.7145 -11.7145 -11.7140 -11.7140 -5.8724 -5.8724 -5.6360 -5.6360 -5.4319 -5.4319 -5.4109 -5.4109 -4.7560 -4.7560 -4.4264 -4.4264 -4.2873 -4.2873 -4.2785 -4.2785 -3.8559 -3.8559 -3.7107 -3.7107 -3.6023 -3.6023 -3.4710 -3.4710 -3.3387 -3.3387 -3.3109 -3.3109 -3.2522 -3.2522 -3.0470 -3.0470 1.4363 1.4363 1.6088 1.6088 1.7102 1.7102 1.8081 1.8081 2.0109 2.0109 2.1209 2.1209 2.1659 2.1659 2.3490 2.3490 2.4881 2.4881 2.5722 2.5722 2.6758 2.6758 2.8422 2.8422 2.9575 2.9575 3.0428 3.0428 3.1775 3.1775 3.2980 3.2980 3.4269 3.4269 3.6293 3.6293 3.8381 3.8381 3.8893 3.8893 4.1919 4.1919 4.2553 4.2553 4.3611 4.3611 4.5272 4.5272 4.7496 4.7496 5.0002 5.0002 5.0933 5.0933 5.3248 5.3248 5.4771 5.4771 5.5852 5.5852 5.7826 5.7826 5.8822 5.8822 5.9895 5.9895 6.1103 6.1103 6.2140 6.2140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2493-0.0697 ( 23587 PWs) bands (ev): -14.3510 -14.3510 -14.3506 -14.3506 -14.3490 -14.3490 -14.3487 -14.3487 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7781 -11.7781 -11.7775 -11.7775 -11.7757 -11.7757 -11.7744 -11.7744 -11.7705 -11.7705 -11.7696 -11.7696 -11.7673 -11.7673 -11.7664 -11.7664 -11.7586 -11.7586 -11.7575 -11.7575 -11.7562 -11.7562 -11.7555 -11.7555 -11.7354 -11.7354 -11.7337 -11.7337 -11.7328 -11.7328 -11.7314 -11.7314 -11.7268 -11.7268 -11.7236 -11.7236 -11.7221 -11.7221 -11.7203 -11.7203 -11.7178 -11.7178 -11.7169 -11.7169 -11.7147 -11.7147 -11.7138 -11.7138 -5.8903 -5.8903 -5.6012 -5.6012 -5.4279 -5.4279 -5.4140 -5.4140 -4.8363 -4.8363 -4.3645 -4.3645 -4.2602 -4.2602 -4.1779 -4.1779 -3.9413 -3.9413 -3.7615 -3.7615 -3.6897 -3.6897 -3.5173 -3.5173 -3.3668 -3.3668 -3.2338 -3.2338 -3.2128 -3.2128 -2.9731 -2.9731 1.3710 1.3710 1.5790 1.5790 1.7104 1.7104 1.8151 1.8151 1.9515 1.9515 1.9997 1.9997 2.2298 2.2298 2.4254 2.4254 2.4758 2.4758 2.5892 2.5892 2.7120 2.7120 2.8361 2.8361 2.8979 2.8979 3.0851 3.0851 3.1839 3.1839 3.3613 3.3613 3.4936 3.4936 3.6365 3.6365 3.7265 3.7265 3.9785 3.9785 4.1068 4.1068 4.3240 4.3240 4.5347 4.5347 4.6791 4.6791 4.8289 4.8289 4.9948 4.9948 5.1670 5.1670 5.2610 5.2610 5.3690 5.3690 5.5280 5.5280 5.6535 5.6535 5.8877 5.8877 5.9398 5.9398 6.1023 6.1023 6.1783 6.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2493 0.2990 ( 23599 PWs) bands (ev): -14.3509 -14.3509 -14.3507 -14.3507 -14.3490 -14.3490 -14.3486 -14.3486 -14.3375 -14.3375 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3092 -14.3092 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2973 -14.2973 -11.7781 -11.7781 -11.7776 -11.7776 -11.7754 -11.7754 -11.7745 -11.7745 -11.7707 -11.7707 -11.7695 -11.7695 -11.7674 -11.7674 -11.7664 -11.7664 -11.7586 -11.7586 -11.7574 -11.7574 -11.7561 -11.7561 -11.7556 -11.7556 -11.7354 -11.7354 -11.7338 -11.7338 -11.7328 -11.7328 -11.7313 -11.7313 -11.7267 -11.7267 -11.7237 -11.7237 -11.7221 -11.7221 -11.7203 -11.7203 -11.7177 -11.7177 -11.7169 -11.7169 -11.7147 -11.7147 -11.7138 -11.7138 -5.7942 -5.7942 -5.7471 -5.7471 -5.4351 -5.4351 -5.4068 -5.4068 -4.6145 -4.6145 -4.4582 -4.4582 -4.3868 -4.3868 -4.3020 -4.3020 -3.8026 -3.8026 -3.6957 -3.6957 -3.5439 -3.5439 -3.4607 -3.4607 -3.3728 -3.3728 -3.3378 -3.3378 -3.2482 -3.2482 -3.0997 -3.0997 1.6050 1.6050 1.6761 1.6761 1.7582 1.7582 1.8661 1.8661 1.9552 1.9552 2.0273 2.0273 2.1672 2.1672 2.2995 2.2995 2.4448 2.4448 2.6057 2.6057 2.7193 2.7193 2.8039 2.8039 2.8473 2.8473 3.0302 3.0302 3.1093 3.1093 3.2861 3.2861 3.4641 3.4641 3.5406 3.5406 3.7239 3.7239 3.8870 3.8870 4.1275 4.1275 4.2092 4.2092 4.3251 4.3251 4.5140 4.5140 4.9103 4.9103 5.0443 5.0443 5.2767 5.2767 5.4149 5.4149 5.5047 5.5047 5.6614 5.6614 5.7689 5.7689 5.8444 5.8444 5.9409 5.9409 6.1266 6.1266 6.2648 6.2648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4986-0.4137 ( 23589 PWs) bands (ev): -14.3509 -14.3509 -14.3507 -14.3507 -14.3490 -14.3490 -14.3486 -14.3486 -14.3374 -14.3374 -14.3373 -14.3373 -14.3368 -14.3368 -14.3366 -14.3366 -14.3101 -14.3101 -14.3095 -14.3095 -14.3091 -14.3091 -14.3085 -14.3085 -14.2987 -14.2987 -14.2981 -14.2981 -14.2978 -14.2978 -14.2972 -14.2972 -11.7782 -11.7782 -11.7774 -11.7774 -11.7756 -11.7756 -11.7746 -11.7746 -11.7704 -11.7704 -11.7695 -11.7695 -11.7672 -11.7672 -11.7661 -11.7661 -11.7587 -11.7587 -11.7575 -11.7575 -11.7561 -11.7561 -11.7552 -11.7552 -11.7355 -11.7355 -11.7338 -11.7338 -11.7328 -11.7328 -11.7312 -11.7312 -11.7266 -11.7266 -11.7238 -11.7238 -11.7222 -11.7222 -11.7203 -11.7203 -11.7175 -11.7175 -11.7169 -11.7169 -11.7146 -11.7146 -11.7140 -11.7140 -5.6713 -5.6713 -5.6510 -5.6510 -5.4688 -5.4688 -5.4492 -5.4492 -4.5922 -4.5922 -4.5628 -4.5628 -4.2589 -4.2589 -4.2037 -4.2037 -3.9837 -3.9837 -3.8693 -3.8693 -3.6877 -3.6877 -3.5631 -3.5631 -3.4068 -3.4068 -3.3991 -3.3991 -3.1581 -3.1581 -3.1186 -3.1186 1.5093 1.5093 1.6148 1.6148 1.8508 1.8508 1.8805 1.8805 2.0512 2.0512 2.1217 2.1217 2.5037 2.5037 2.5825 2.5825 2.7200 2.7200 2.7399 2.7399 2.8991 2.8991 3.0312 3.0312 3.1273 3.1273 3.2903 3.2903 3.3967 3.3967 3.4640 3.4640 3.7158 3.7158 3.7530 3.7530 3.9033 3.9033 4.0028 4.0028 4.1202 4.1202 4.2077 4.2077 4.3517 4.3517 4.4702 4.4702 4.5585 4.5585 4.6926 4.6926 4.8512 4.8512 4.9870 4.9870 5.1893 5.1893 5.3618 5.3618 5.5306 5.5306 5.6063 5.6063 5.7894 5.7894 5.9455 5.9455 6.0298 6.0298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9895 0.9895 0.0167 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0647 ev ! total energy = -1191.35595263 Ry Harris-Foulkes estimate = -1191.35595264 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -496.30692942 Ry hartree contribution = 314.95174765 Ry xc contribution = -289.58402515 Ry ewald contribution = -720.41649741 Ry smearing contrib. (-TS) = -0.00024830 Ry convergence has been achieved in 15 iterations Writing output data file PPb.save init_run : 12.53s CPU 12.81s WALL ( 1 calls) electrons : 556.37s CPU 560.25s WALL ( 1 calls) Called by init_run: wfcinit : 11.94s CPU 12.11s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 488.86s CPU 492.10s WALL ( 15 calls) sum_band : 63.65s CPU 64.24s WALL ( 15 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.12s WALL ( 16 calls) newd : 3.65s CPU 3.70s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.23s CPU 1.37s WALL ( 806 calls) cegterg : 467.25s CPU 470.29s WALL ( 390 calls) Called by sum_band: sum_band:bec : 8.07s CPU 8.05s WALL ( 390 calls) addusdens : 1.66s CPU 1.65s WALL ( 15 calls) Called by *egterg: h_psi : 278.18s CPU 281.17s WALL ( 1929 calls) s_psi : 44.31s CPU 44.38s WALL ( 1929 calls) g_psi : 0.43s CPU 0.46s WALL ( 1513 calls) cdiaghg : 90.82s CPU 91.04s WALL ( 1903 calls) cegterg:over : 23.26s CPU 23.31s WALL ( 1513 calls) cegterg:upda : 18.01s CPU 17.96s WALL ( 1513 calls) cegterg:last : 7.17s CPU 7.18s WALL ( 390 calls) cdiaghg:chol : 4.53s CPU 4.64s WALL ( 1903 calls) cdiaghg:inve : 3.74s CPU 3.58s WALL ( 1903 calls) cdiaghg:para : 7.18s CPU 7.35s WALL ( 3806 calls) Called by h_psi: h_psi:vloc : 209.07s CPU 212.09s WALL ( 1929 calls) h_psi:vnl : 67.88s CPU 67.94s WALL ( 1929 calls) add_vuspsi : 36.39s CPU 36.48s WALL ( 1929 calls) General routines calbec : 43.32s CPU 43.32s WALL ( 2319 calls) fft : 0.29s CPU 0.33s WALL ( 480 calls) ffts : 0.09s CPU 0.08s WALL ( 124 calls) fftw : 238.99s CPU 242.55s WALL ( 875068 calls) interpolate : 0.16s CPU 0.16s WALL ( 124 calls) Parallel routines fft_scatter : 132.57s CPU 134.99s WALL ( 875672 calls) PWSCF : 9m48.24s CPU 9m58.63s WALL This run was terminated on: 9:15:33 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=