Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 3:18 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 Tl.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 36 30 8 1697 1328 200 Max 37 31 9 1704 1347 208 Sum 2621 2229 637 122389 96343 14755 bravais-lattice index = 14 lattice parameter (alat) = 13.0864 a.u. unit-cell volume = 2364.8470 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 13.086352 celldm(2)= 1.001300 celldm(3)= 1.266570 celldm(4)= -0.009599 celldm(5)= -0.365202 celldm(6)= -0.413899 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.414437 0.911506 0.000000 ) a(3) = ( -0.462554 -0.223666 1.157678 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.454673 0.487397 ) b(2) = ( 0.000000 1.097086 0.211960 ) b(3) = ( 0.000000 0.000000 0.863798 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 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. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Ge 4.00 72.64000 Ge( 1.00) Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 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= 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 0.2879327), wk = 0.0416667 k( 3) = ( 0.0000000 0.2742714 0.0529899), wk = 0.0416667 k( 4) = ( 0.0000000 0.2742714 0.3409227), wk = 0.0416667 k( 5) = ( 0.0000000 0.2742714 -0.2349428), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5485428 -0.1059799), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5485428 0.1819529), wk = 0.0416667 k( 8) = ( 0.2500000 0.1136682 0.1218493), wk = 0.0416667 k( 9) = ( 0.2500000 0.1136682 0.4097820), wk = 0.0416667 k( 10) = ( 0.2500000 0.1136682 -0.1660835), wk = 0.0416667 k( 11) = ( 0.2500000 0.3879396 0.1748392), wk = 0.0416667 k( 12) = ( 0.2500000 0.3879396 0.4627719), wk = 0.0416667 k( 13) = ( 0.2500000 0.3879396 -0.1130935), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4348746 0.0158694), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4348746 0.3038021), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4348746 -0.2720633), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1606032 0.0688593), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1606032 0.3567920), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1606032 -0.2190734), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2273364 -0.2436985), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2273364 0.0442342), wk = 0.0416667 k( 22) = ( -0.5000000 0.0469350 -0.1907086), wk = 0.0416667 k( 23) = ( -0.5000000 0.0469350 0.0972242), wk = 0.0416667 k( 24) = ( -0.5000000 0.0469350 -0.4786413), wk = 0.0416667 k( 25) = ( -0.5000000 -0.7758792 -0.3496784), wk = 0.0208333 k( 26) = ( -0.5000000 -0.7758792 -0.0617456), 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 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 122389 G-vectors FFT dimensions: ( 64, 64, 80) Smooth grid: 96343 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 344, 116) NL pseudopotentials 0.65 Mb ( 172, 248) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1699) G-vector shells 0.01 Mb ( 1664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 344, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 95.99022, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 58.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 31.3 secs total energy = -614.56340285 Ry Harris-Foulkes estimate = -614.82737681 Ry estimated scf accuracy < 0.39171591 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 4.1 total cpu time spent up to now is 47.5 secs total energy = -614.47030748 Ry Harris-Foulkes estimate = -614.77961452 Ry estimated scf accuracy < 1.08131284 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 5.0 negative rho (up, down): 1.542E-02 0.000E+00 total cpu time spent up to now is 71.9 secs total energy = -562.23466696 Ry Harris-Foulkes estimate = -637.37754445 Ry estimated scf accuracy < 79488.35421270 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 8.8 total cpu time spent up to now is 96.5 secs total energy = -614.49718369 Ry Harris-Foulkes estimate = -614.57755014 Ry estimated scf accuracy < 2.58108052 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 108.8 secs total energy = -614.65471038 Ry Harris-Foulkes estimate = -614.60811788 Ry estimated scf accuracy < 2.02218099 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -614.70125825 Ry Harris-Foulkes estimate = -614.68429400 Ry estimated scf accuracy < 0.16298183 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.2 total cpu time spent up to now is 132.0 secs total energy = -614.69058069 Ry Harris-Foulkes estimate = -614.71684854 Ry estimated scf accuracy < 1.51813537 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 143.8 secs total energy = -614.70503096 Ry Harris-Foulkes estimate = -614.70561241 Ry estimated scf accuracy < 0.17261038 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.9 secs total energy = -614.70435900 Ry Harris-Foulkes estimate = -614.70626065 Ry estimated scf accuracy < 0.25071294 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 164.0 secs total energy = -614.70520284 Ry Harris-Foulkes estimate = -614.70537648 Ry estimated scf accuracy < 0.16327097 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 174.0 secs total energy = -614.70516647 Ry Harris-Foulkes estimate = -614.70527876 Ry estimated scf accuracy < 0.15125943 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 184.1 secs total energy = -614.68556503 Ry Harris-Foulkes estimate = -614.70524447 Ry estimated scf accuracy < 0.15010976 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 197.7 secs total energy = -614.62544904 Ry Harris-Foulkes estimate = -614.77165100 Ry estimated scf accuracy < 7.61488391 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.0 total cpu time spent up to now is 211.3 secs total energy = -614.66633090 Ry Harris-Foulkes estimate = -614.73615782 Ry estimated scf accuracy < 3.93485534 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 223.3 secs total energy = -614.70320675 Ry Harris-Foulkes estimate = -614.70383563 Ry estimated scf accuracy < 0.03269228 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 2.2 total cpu time spent up to now is 234.7 secs total energy = -614.70366249 Ry Harris-Foulkes estimate = -614.70380655 Ry estimated scf accuracy < 0.00319845 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 5.5 total cpu time spent up to now is 248.9 secs total energy = -614.70371711 Ry Harris-Foulkes estimate = -614.70375345 Ry estimated scf accuracy < 0.00160460 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.1 total cpu time spent up to now is 260.3 secs total energy = -614.70373199 Ry Harris-Foulkes estimate = -614.70374821 Ry estimated scf accuracy < 0.00090320 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 270.3 secs total energy = -614.70373729 Ry Harris-Foulkes estimate = -614.70373958 Ry estimated scf accuracy < 0.00007814 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 282.2 secs total energy = -614.70373073 Ry Harris-Foulkes estimate = -614.70374750 Ry estimated scf accuracy < 0.00082503 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 293.8 secs total energy = -614.70373799 Ry Harris-Foulkes estimate = -614.70373942 Ry estimated scf accuracy < 0.00001447 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 305.9 secs total energy = -614.70373470 Ry Harris-Foulkes estimate = -614.70374354 Ry estimated scf accuracy < 0.00041196 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 318.2 secs total energy = -614.70373872 Ry Harris-Foulkes estimate = -614.70373964 Ry estimated scf accuracy < 0.00002519 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 329.8 secs total energy = -614.70373897 Ry Harris-Foulkes estimate = -614.70373931 Ry estimated scf accuracy < 0.00001258 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 341.0 secs total energy = -614.70373906 Ry Harris-Foulkes estimate = -614.70373929 Ry estimated scf accuracy < 0.00000840 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-09, avg # of iterations = 1.3 total cpu time spent up to now is 351.3 secs total energy = -614.70373918 Ry Harris-Foulkes estimate = -614.70373920 Ry estimated scf accuracy < 0.00000046 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 360.9 secs total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373919 Ry estimated scf accuracy < 0.00000008 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 372.7 secs total energy = -614.70373916 Ry Harris-Foulkes estimate = -614.70373922 Ry estimated scf accuracy < 0.00000292 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 384.6 secs total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373919 Ry estimated scf accuracy < 0.00000004 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 396.5 secs total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373920 Ry estimated scf accuracy < 0.00000045 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 408.3 secs total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373919 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 420.6 secs total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373920 Ry estimated scf accuracy < 0.00000042 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 432.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12011 PWs) bands (ev): -8.5143 -8.5143 -7.3218 -7.3218 -6.8742 -6.8742 -6.8035 -6.8035 -6.6118 -6.6118 -6.6087 -6.6087 -6.1945 -6.1945 -6.1853 -6.1853 -6.1555 -6.1555 -6.1478 -6.1478 -6.1232 -6.1232 -6.0602 -6.0602 -6.0148 -6.0148 -5.9606 -5.9606 -4.0337 -4.0337 -4.0280 -4.0280 -4.0140 -4.0140 -4.0010 -4.0010 -3.9878 -3.9878 -3.9771 -3.9771 -3.9543 -3.9543 -3.9371 -3.9371 -3.9306 -3.9306 -3.8951 -3.8951 -3.8927 -3.8927 -3.8725 -3.8725 -2.1914 -2.1914 -2.0948 -2.0948 0.0951 0.0951 0.1531 0.1531 0.9342 0.9342 1.0805 1.0805 1.2170 1.2170 1.3267 1.3267 1.9701 1.9701 2.2074 2.2074 3.1452 3.1452 3.1780 3.1780 3.5515 3.5515 3.6762 3.6762 3.8173 3.8173 4.0056 4.0056 4.1554 4.1554 4.3222 4.3222 4.5096 4.5096 4.8848 4.8848 5.0647 5.0647 5.1141 5.1141 6.6070 6.6070 7.0888 7.0888 8.0534 8.0534 8.1316 8.1316 8.9839 8.9839 9.0439 9.0439 9.3592 9.3592 9.7134 9.7134 9.9042 9.9042 9.9196 9.9196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2879 ( 12031 PWs) bands (ev): -8.4834 -8.4834 -7.4282 -7.4282 -6.8181 -6.8181 -6.7977 -6.7977 -6.6309 -6.6309 -6.6101 -6.6101 -6.1981 -6.1981 -6.1911 -6.1911 -6.1640 -6.1640 -6.1403 -6.1403 -6.1243 -6.1243 -6.0565 -6.0565 -5.9823 -5.9823 -5.9520 -5.9520 -4.0413 -4.0413 -4.0344 -4.0344 -4.0135 -4.0135 -4.0037 -4.0037 -3.9842 -3.9842 -3.9722 -3.9722 -3.9524 -3.9524 -3.9359 -3.9359 -3.9275 -3.9275 -3.8976 -3.8976 -3.8750 -3.8750 -3.8691 -3.8691 -2.3468 -2.3468 -1.8992 -1.8992 0.0809 0.0809 0.5631 0.5631 0.6457 0.6457 1.1027 1.1027 1.2794 1.2794 1.4215 1.4215 1.5175 1.5175 2.3607 2.3607 2.6837 2.6837 2.9292 2.9292 3.1762 3.1762 3.6573 3.6573 3.9608 3.9608 4.1773 4.1773 4.3647 4.3647 4.5236 4.5236 4.7295 4.7295 4.8789 4.8789 5.0071 5.0071 5.1499 5.1499 6.9039 6.9039 7.7328 7.7328 8.1479 8.1479 8.4817 8.4817 8.7204 8.7204 9.0350 9.0350 9.2286 9.2286 9.4561 9.4561 9.7621 9.7621 9.9791 9.9791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.0530 ( 12047 PWs) bands (ev): -8.4816 -8.4816 -7.3213 -7.3213 -6.8485 -6.8485 -6.8012 -6.8012 -6.6936 -6.6936 -6.6002 -6.6002 -6.1968 -6.1968 -6.1865 -6.1865 -6.1599 -6.1599 -6.1461 -6.1461 -6.1220 -6.1220 -6.0676 -6.0676 -6.0295 -6.0295 -5.9736 -5.9736 -4.0371 -4.0371 -4.0311 -4.0311 -4.0152 -4.0152 -4.0010 -4.0010 -3.9884 -3.9884 -3.9736 -3.9736 -3.9567 -3.9567 -3.9379 -3.9379 -3.9270 -3.9270 -3.9094 -3.9094 -3.8880 -3.8880 -3.8695 -3.8695 -2.2595 -2.2595 -1.9348 -1.9348 0.1257 0.1257 0.3159 0.3159 0.5540 0.5540 0.9563 0.9563 1.2731 1.2731 1.6100 1.6100 1.9198 1.9198 2.4781 2.4781 3.0080 3.0080 3.1749 3.1749 3.5562 3.5562 3.8153 3.8153 3.8812 3.8812 4.0339 4.0339 4.1025 4.1025 4.3189 4.3189 4.4838 4.4838 4.7439 4.7439 4.9176 4.9176 4.9900 4.9900 6.9226 6.9226 7.2300 7.2300 8.0969 8.0969 8.5396 8.5396 8.7376 8.7376 8.9155 8.9155 9.2373 9.2373 9.4365 9.4365 9.6408 9.6408 9.8799 9.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.3409 ( 12049 PWs) bands (ev): -8.4566 -8.4566 -7.3899 -7.3899 -6.8245 -6.8245 -6.7971 -6.7971 -6.7166 -6.7166 -6.6003 -6.6003 -6.1994 -6.1994 -6.1907 -6.1907 -6.1612 -6.1612 -6.1388 -6.1388 -6.1228 -6.1228 -6.0617 -6.0617 -6.0086 -6.0086 -5.9675 -5.9675 -4.0408 -4.0408 -4.0329 -4.0329 -4.0122 -4.0122 -4.0063 -4.0063 -3.9815 -3.9815 -3.9667 -3.9667 -3.9546 -3.9546 -3.9370 -3.9370 -3.9278 -3.9278 -3.9160 -3.9160 -3.8856 -3.8856 -3.8616 -3.8616 -2.2948 -2.2948 -1.8076 -1.8076 0.0467 0.0467 0.5080 0.5080 0.6229 0.6229 0.8534 0.8534 1.3850 1.3850 1.4272 1.4272 1.6978 1.6978 2.4256 2.4256 2.6832 2.6832 2.9106 2.9106 3.4732 3.4732 3.8101 3.8101 4.0518 4.0518 4.2089 4.2089 4.3298 4.3298 4.4719 4.4719 4.6722 4.6722 4.7968 4.7968 4.9308 4.9308 5.0171 5.0171 6.7406 6.7406 7.4700 7.4700 8.0780 8.0780 8.6816 8.6816 8.7833 8.7833 9.0431 9.0431 9.2035 9.2035 9.4599 9.4599 9.7274 9.7274 9.9349 9.9349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.2349 ( 12040 PWs) bands (ev): -8.4641 -8.4641 -7.3784 -7.3784 -6.8362 -6.8362 -6.7944 -6.7944 -6.6923 -6.6923 -6.5905 -6.5905 -6.1984 -6.1984 -6.1888 -6.1888 -6.1645 -6.1645 -6.1454 -6.1454 -6.1227 -6.1227 -6.0510 -6.0510 -6.0250 -6.0250 -5.9835 -5.9835 -4.0399 -4.0399 -4.0314 -4.0314 -4.0169 -4.0169 -4.0075 -4.0075 -3.9852 -3.9852 -3.9743 -3.9743 -3.9528 -3.9528 -3.9386 -3.9386 -3.9252 -3.9252 -3.9025 -3.9025 -3.8913 -3.8913 -3.8681 -3.8681 -2.2798 -2.2798 -1.8201 -1.8201 0.1627 0.1627 0.3190 0.3190 0.5396 0.5396 0.7230 0.7230 1.3848 1.3848 1.5575 1.5575 2.1142 2.1142 2.3484 2.3484 2.8028 2.8028 2.9286 2.9286 3.4840 3.4840 3.6373 3.6373 3.9148 3.9148 4.2079 4.2079 4.3499 4.3499 4.4856 4.4856 4.6410 4.6410 4.7693 4.7693 4.8595 4.8595 5.2044 5.2044 6.6411 6.6411 7.5321 7.5321 7.6052 7.6052 8.5681 8.5681 8.8322 8.8322 9.0043 9.0043 9.2503 9.2503 9.4794 9.4794 9.6833 9.6833 9.9675 9.9675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5485-0.1060 ( 12032 PWs) bands (ev): -8.4472 -8.4472 -7.3210 -7.3210 -6.7975 -6.7975 -6.7944 -6.7944 -6.7489 -6.7489 -6.6581 -6.6581 -6.1989 -6.1989 -6.1839 -6.1839 -6.1658 -6.1658 -6.1432 -6.1432 -6.1113 -6.1113 -6.1089 -6.1089 -6.0383 -6.0383 -5.9611 -5.9611 -4.0386 -4.0386 -4.0316 -4.0316 -4.0194 -4.0194 -4.0035 -4.0035 -3.9865 -3.9865 -3.9701 -3.9701 -3.9570 -3.9570 -3.9395 -3.9395 -3.9201 -3.9201 -3.9200 -3.9200 -3.8790 -3.8790 -3.8759 -3.8759 -2.3197 -2.3197 -1.7806 -1.7806 0.1444 0.1444 0.1730 0.1730 0.6807 0.6807 1.0516 1.0516 1.2461 1.2461 1.7165 1.7165 1.8727 1.8727 2.5642 2.5642 2.6128 2.6128 3.1927 3.1927 3.6282 3.6282 3.8085 3.8085 3.9237 3.9237 3.9479 3.9479 4.3921 4.3921 4.4467 4.4467 4.5067 4.5067 4.7595 4.7595 4.8420 4.8420 4.8875 4.8875 6.9309 6.9309 7.7188 7.7188 8.1985 8.1985 8.2329 8.2329 8.6447 8.6447 8.9098 8.9098 8.9363 8.9363 9.1707 9.1707 9.2753 9.2753 9.8451 9.8452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5485 0.1820 ( 12056 PWs) bands (ev): -8.4365 -8.4365 -7.3370 -7.3370 -6.8402 -6.8402 -6.7908 -6.7908 -6.7146 -6.7146 -6.6586 -6.6586 -6.1993 -6.1993 -6.1872 -6.1872 -6.1623 -6.1623 -6.1463 -6.1463 -6.1105 -6.1105 -6.1035 -6.1035 -6.0163 -6.0163 -5.9904 -5.9904 -4.0371 -4.0371 -4.0310 -4.0310 -4.0203 -4.0203 -4.0090 -4.0090 -3.9818 -3.9818 -3.9705 -3.9705 -3.9561 -3.9561 -3.9435 -3.9435 -3.9228 -3.9228 -3.9159 -3.9159 -3.8923 -3.8923 -3.8645 -3.8645 -2.2244 -2.2244 -1.7330 -1.7330 0.0941 0.0941 0.1795 0.1795 0.5364 0.5364 0.7997 0.7997 1.3708 1.3708 1.6596 1.6596 2.0874 2.0874 2.4423 2.4423 2.8020 2.8020 2.8996 2.8996 3.7107 3.7107 3.7900 3.7900 4.0068 4.0068 4.1635 4.1635 4.3115 4.3115 4.3992 4.3992 4.5845 4.5845 4.7354 4.7354 4.9292 4.9292 5.0128 5.0128 6.8266 6.8266 7.5424 7.5424 7.6270 7.6270 8.2402 8.2402 8.5510 8.5510 8.7168 8.7168 9.1609 9.1609 9.4259 9.4259 9.6932 9.6932 9.8535 9.8535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1137 0.1218 ( 12041 PWs) bands (ev): -8.4483 -8.4483 -7.3417 -7.3417 -6.9611 -6.9611 -6.7994 -6.7994 -6.6407 -6.6407 -6.5633 -6.5633 -6.1967 -6.1967 -6.1894 -6.1894 -6.1577 -6.1577 -6.1481 -6.1481 -6.1225 -6.1225 -6.0744 -6.0744 -6.0196 -6.0196 -5.9744 -5.9744 -4.0379 -4.0379 -4.0343 -4.0343 -4.0133 -4.0133 -4.0043 -4.0043 -3.9853 -3.9853 -3.9766 -3.9766 -3.9576 -3.9576 -3.9411 -3.9411 -3.9280 -3.9280 -3.9066 -3.9066 -3.8993 -3.8993 -3.8809 -3.8809 -2.2514 -2.2514 -1.7801 -1.7801 -0.1642 -0.1642 0.3238 0.3238 0.4597 0.4597 0.9843 0.9843 1.4934 1.4934 1.5500 1.5500 1.8104 1.8104 2.5190 2.5190 2.9958 2.9958 3.1287 3.1287 3.4348 3.4348 3.8311 3.8311 3.9646 3.9646 4.0631 4.0631 4.2830 4.2830 4.4125 4.4125 4.6228 4.6228 4.7105 4.7105 5.0620 5.0620 5.2272 5.2272 7.1159 7.1159 7.5097 7.5097 7.8452 7.8452 8.0979 8.0979 8.3988 8.3988 8.7728 8.7728 9.0237 9.0237 9.2126 9.2126 9.7181 9.7181 9.9052 9.9052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1137 0.4098 ( 12048 PWs) bands (ev): -8.4214 -8.4214 -7.4251 -7.4251 -6.9713 -6.9713 -6.7434 -6.7434 -6.6524 -6.6524 -6.5651 -6.5651 -6.1995 -6.1995 -6.1924 -6.1924 -6.1619 -6.1619 -6.1421 -6.1421 -6.1223 -6.1223 -6.0716 -6.0716 -6.0022 -6.0022 -5.9651 -5.9651 -4.0408 -4.0408 -4.0359 -4.0359 -4.0137 -4.0137 -4.0077 -4.0077 -3.9836 -3.9836 -3.9708 -3.9708 -3.9558 -3.9558 -3.9405 -3.9405 -3.9297 -3.9297 -3.9054 -3.9054 -3.8944 -3.8944 -3.8768 -3.8768 -2.3462 -2.3462 -1.6198 -1.6198 -0.0422 -0.0422 0.1654 0.1654 0.6220 0.6220 0.8217 0.8217 1.4274 1.4274 1.6938 1.6938 1.9321 1.9321 2.1656 2.1656 2.6498 2.6498 3.0913 3.0913 3.3417 3.3417 3.7206 3.7206 4.0370 4.0370 4.1525 4.1525 4.3584 4.3584 4.4991 4.4991 4.7714 4.7714 4.9068 4.9068 5.1687 5.1687 5.3381 5.3381 6.8991 6.8991 7.4311 7.4311 7.9317 7.9317 8.3868 8.3868 8.6870 8.6870 8.9228 8.9228 9.1757 9.1757 9.2754 9.2754 9.5904 9.5904 9.7919 9.7919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1137-0.1661 ( 12034 PWs) bands (ev): -8.4434 -8.4434 -7.3708 -7.3708 -6.9702 -6.9702 -6.7733 -6.7733 -6.6324 -6.6324 -6.5475 -6.5475 -6.1971 -6.1971 -6.1902 -6.1902 -6.1621 -6.1621 -6.1460 -6.1460 -6.1204 -6.1204 -6.0738 -6.0738 -6.0238 -6.0238 -5.9824 -5.9824 -4.0389 -4.0389 -4.0324 -4.0324 -4.0197 -4.0197 -4.0080 -4.0080 -3.9846 -3.9846 -3.9723 -3.9723 -3.9558 -3.9558 -3.9387 -3.9387 -3.9274 -3.9274 -3.9067 -3.9067 -3.9012 -3.9012 -3.8859 -3.8859 -2.2690 -2.2690 -1.7463 -1.7463 -0.0839 -0.0839 0.2283 0.2283 0.3755 0.3755 0.7717 0.7717 1.6404 1.6404 1.7254 1.7254 2.0535 2.0535 2.4344 2.4344 2.8559 2.8559 3.2081 3.2081 3.3586 3.3586 3.6010 3.6010 4.0804 4.0804 4.2091 4.2091 4.3656 4.3656 4.4438 4.4438 4.6109 4.6109 4.6983 4.6983 4.9302 4.9302 5.2323 5.2323 6.8729 6.8729 7.3741 7.3741 7.7130 7.7130 8.2842 8.2842 8.5324 8.5324 8.8793 8.8793 9.0892 9.0892 9.3686 9.3686 9.6311 9.6311 9.7900 9.7900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3879 0.1748 ( 12084 PWs) bands (ev): -8.4117 -8.4117 -7.3405 -7.3405 -6.9732 -6.9732 -6.7630 -6.7630 -6.6907 -6.6907 -6.5931 -6.5931 -6.1995 -6.1995 -6.1877 -6.1877 -6.1598 -6.1598 -6.1484 -6.1484 -6.1190 -6.1190 -6.0935 -6.0935 -6.0465 -6.0465 -5.9614 -5.9614 -4.0413 -4.0413 -4.0336 -4.0336 -4.0150 -4.0150 -4.0055 -4.0055 -3.9850 -3.9850 -3.9733 -3.9733 -3.9604 -3.9604 -3.9409 -3.9409 -3.9265 -3.9265 -3.9187 -3.9187 -3.8971 -3.8971 -3.8756 -3.8756 -2.3149 -2.3149 -1.5829 -1.5829 -0.0923 -0.0923 0.0781 0.0781 0.5420 0.5420 1.0243 1.0243 1.4135 1.4135 1.7221 1.7221 1.8495 1.8495 2.5610 2.5610 2.6375 2.6375 3.1867 3.1867 3.6643 3.6643 3.8494 3.8494 4.0443 4.0443 4.1117 4.1117 4.2724 4.2724 4.4792 4.4792 4.6060 4.6060 4.7056 4.7056 4.8372 4.8372 5.3121 5.3121 7.2740 7.2740 7.4161 7.4161 7.6755 7.6755 8.3224 8.3224 8.7164 8.7164 8.8265 8.8265 8.9019 8.9019 9.1517 9.1517 9.3310 9.3310 9.5793 9.5793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3879 0.4628 ( 12065 PWs) bands (ev): -8.4023 -8.4023 -7.3566 -7.3566 -6.9961 -6.9961 -6.7553 -6.7553 -6.6796 -6.6796 -6.5846 -6.5846 -6.1986 -6.1986 -6.1906 -6.1906 -6.1593 -6.1593 -6.1484 -6.1484 -6.1169 -6.1169 -6.0893 -6.0893 -6.0340 -6.0340 -5.9856 -5.9856 -4.0378 -4.0378 -4.0337 -4.0337 -4.0198 -4.0198 -4.0106 -4.0106 -3.9807 -3.9807 -3.9706 -3.9706 -3.9596 -3.9596 -3.9435 -3.9435 -3.9262 -3.9262 -3.9167 -3.9167 -3.9017 -3.9017 -3.8778 -3.8778 -2.2313 -2.2313 -1.5608 -1.5608 -0.1083 -0.1083 0.1744 0.1744 0.4466 0.4466 0.5128 0.5128 1.6162 1.6162 1.8205 1.8205 2.0569 2.0569 2.4252 2.4252 2.9124 2.9124 3.0506 3.0506 3.6237 3.6237 3.7049 3.7049 3.9393 3.9393 4.1775 4.1775 4.3865 4.3865 4.4850 4.4850 4.6788 4.6788 4.8610 4.8610 4.9529 4.9529 5.1460 5.1460 6.9452 6.9452 7.4138 7.4138 7.6186 7.6186 8.0532 8.0532 8.4487 8.4487 8.8677 8.8677 9.1074 9.1074 9.2621 9.2621 9.5815 9.5815 9.6713 9.6713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3879-0.1131 ( 12070 PWs) bands (ev): -8.4121 -8.4121 -7.3502 -7.3502 -6.9787 -6.9787 -6.7632 -6.7632 -6.6690 -6.6690 -6.5756 -6.5756 -6.2006 -6.2006 -6.1842 -6.1842 -6.1629 -6.1629 -6.1481 -6.1481 -6.1175 -6.1175 -6.0860 -6.0860 -6.0476 -6.0476 -5.9927 -5.9927 -4.0404 -4.0404 -4.0301 -4.0301 -4.0221 -4.0221 -4.0065 -4.0065 -3.9819 -3.9819 -3.9743 -3.9743 -3.9575 -3.9575 -3.9420 -3.9420 -3.9259 -3.9259 -3.9168 -3.9168 -3.9000 -3.9000 -3.8874 -3.8874 -2.2663 -2.2663 -1.6168 -1.6168 -0.0264 -0.0264 0.1909 0.1909 0.3121 0.3121 0.6366 0.6366 1.7234 1.7234 1.8223 1.8223 2.0722 2.0722 2.5709 2.5709 2.6958 2.6958 3.1755 3.1755 3.6299 3.6299 3.8086 3.8086 3.9750 3.9750 4.0234 4.0234 4.2899 4.2899 4.4199 4.4199 4.7005 4.7005 4.7698 4.7698 4.8755 4.8755 5.2367 5.2367 6.7897 6.7897 7.3188 7.3188 7.6460 7.6460 8.3630 8.3630 8.5894 8.5894 8.8165 8.8165 8.9612 8.9612 9.3071 9.3071 9.5054 9.5054 9.6777 9.6777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4349 0.0159 ( 12071 PWs) bands (ev): -8.4041 -8.4041 -7.3130 -7.3130 -6.9613 -6.9613 -6.7502 -6.7502 -6.7152 -6.7152 -6.6209 -6.6209 -6.1997 -6.1997 -6.1871 -6.1871 -6.1641 -6.1641 -6.1470 -6.1470 -6.1189 -6.1189 -6.0988 -6.0988 -6.0543 -6.0543 -5.9819 -5.9819 -4.0377 -4.0377 -4.0344 -4.0344 -4.0193 -4.0193 -4.0052 -4.0052 -3.9854 -3.9854 -3.9732 -3.9732 -3.9598 -3.9598 -3.9405 -3.9405 -3.9266 -3.9266 -3.9205 -3.9205 -3.8955 -3.8955 -3.8832 -3.8832 -2.2596 -2.2596 -1.5848 -1.5848 -0.0431 -0.0431 0.0654 0.0654 0.5650 0.5650 0.6866 0.6866 1.5067 1.5067 1.8339 1.8339 2.0417 2.0417 2.3717 2.3717 2.8346 2.8346 3.1279 3.1279 3.5596 3.5596 3.7481 3.7481 3.9758 3.9758 4.2377 4.2377 4.3502 4.3502 4.5042 4.5042 4.6832 4.6832 4.8407 4.8407 4.9719 4.9719 5.3040 5.3040 6.7989 6.7989 7.2461 7.2461 7.7473 7.7473 8.1876 8.1876 8.5346 8.5346 8.8238 8.8238 8.9623 8.9623 9.2491 9.2491 9.4654 9.4654 9.7000 9.7000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4349 0.3038 ( 12072 PWs) bands (ev): -8.3927 -8.3927 -7.3300 -7.3300 -6.9825 -6.9825 -6.7533 -6.7533 -6.7010 -6.7010 -6.6188 -6.6188 -6.1978 -6.1978 -6.1903 -6.1903 -6.1614 -6.1614 -6.1473 -6.1473 -6.1186 -6.1186 -6.0898 -6.0898 -6.0358 -6.0358 -6.0074 -6.0074 -4.0387 -4.0387 -4.0324 -4.0324 -4.0169 -4.0169 -4.0100 -4.0100 -3.9826 -3.9826 -3.9731 -3.9731 -3.9588 -3.9588 -3.9414 -3.9414 -3.9261 -3.9261 -3.9185 -3.9185 -3.9037 -3.9037 -3.8808 -3.8808 -2.1854 -2.1854 -1.5553 -1.5553 -0.0164 -0.0164 0.1966 0.1966 0.3002 0.3002 0.5242 0.5242 1.5653 1.5653 1.7610 1.7610 2.2131 2.2131 2.3875 2.3875 2.8825 2.8825 2.9804 2.9804 3.5031 3.5031 3.8478 3.8478 3.9699 3.9699 4.1309 4.1309 4.3783 4.3783 4.5791 4.5791 4.7549 4.7549 4.9018 4.9018 5.0151 5.0151 5.2444 5.2444 6.8880 6.8880 7.2997 7.2997 7.5253 7.5253 8.0991 8.0991 8.4599 8.4599 8.9257 8.9257 9.0329 9.0329 9.2332 9.2332 9.5717 9.5717 9.8435 9.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4349-0.2721 ( 12065 PWs) bands (ev): -8.3947 -8.3947 -7.3334 -7.3334 -6.9654 -6.9654 -6.7472 -6.7472 -6.7329 -6.7329 -6.6088 -6.6088 -6.2011 -6.2011 -6.1843 -6.1843 -6.1627 -6.1627 -6.1447 -6.1447 -6.1182 -6.1182 -6.0952 -6.0952 -6.0393 -6.0393 -5.9906 -5.9906 -4.0415 -4.0415 -4.0315 -4.0315 -4.0181 -4.0181 -4.0034 -4.0034 -3.9819 -3.9819 -3.9730 -3.9730 -3.9566 -3.9566 -3.9397 -3.9397 -3.9297 -3.9297 -3.9219 -3.9219 -3.8975 -3.8975 -3.8828 -3.8828 -2.2602 -2.2602 -1.5576 -1.5576 -0.1319 -0.1319 0.2809 0.2809 0.4854 0.4854 0.7858 0.7858 1.4025 1.4025 1.6416 1.6416 1.8590 1.8590 2.4959 2.4959 2.9316 2.9316 3.0662 3.0662 3.5781 3.5781 3.8659 3.8659 3.9784 3.9784 4.1987 4.1987 4.4112 4.4112 4.5860 4.5860 4.6328 4.6328 4.8551 4.8551 4.9348 4.9348 5.0507 5.0507 7.1950 7.1950 7.5370 7.5370 7.8026 7.8026 8.1199 8.1199 8.4582 8.4582 8.7658 8.7658 9.0576 9.0576 9.2468 9.2468 9.3174 9.3174 9.6584 9.6584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1606 0.0689 ( 12047 PWs) bands (ev): -8.4412 -8.4412 -7.3127 -7.3127 -6.9553 -6.9553 -6.7899 -6.7899 -6.6539 -6.6539 -6.5938 -6.5938 -6.1970 -6.1970 -6.1883 -6.1883 -6.1614 -6.1614 -6.1488 -6.1488 -6.1203 -6.1203 -6.0717 -6.0717 -6.0480 -6.0480 -5.9838 -5.9838 -4.0366 -4.0366 -4.0311 -4.0311 -4.0191 -4.0191 -4.0049 -4.0049 -3.9845 -3.9845 -3.9779 -3.9779 -3.9553 -3.9553 -3.9411 -3.9411 -3.9298 -3.9298 -3.9139 -3.9139 -3.8941 -3.8941 -3.8842 -3.8842 -2.2026 -2.2026 -1.7733 -1.7733 0.0196 0.0196 0.0717 0.0717 0.4903 0.4903 0.8161 0.8161 1.4679 1.4679 1.5774 1.5774 2.1833 2.1833 2.2939 2.2939 2.9772 2.9772 3.1965 3.1965 3.6459 3.6459 3.7872 3.7872 3.8833 3.8833 4.0272 4.0272 4.2106 4.2106 4.3905 4.3905 4.8336 4.8336 4.9162 4.9162 5.0564 5.0564 5.2074 5.2074 6.8311 6.8311 7.0616 7.0616 7.7794 7.7794 8.2571 8.2571 8.4938 8.4938 8.7715 8.7715 8.9787 8.9787 9.4110 9.4110 9.6353 9.6353 9.8964 9.8964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1606 0.3568 ( 12052 PWs) bands (ev): -8.4123 -8.4123 -7.4011 -7.4011 -6.9579 -6.9579 -6.7453 -6.7453 -6.6726 -6.6726 -6.5910 -6.5910 -6.1990 -6.1990 -6.1919 -6.1919 -6.1645 -6.1645 -6.1434 -6.1434 -6.1217 -6.1217 -6.0661 -6.0661 -6.0241 -6.0241 -5.9746 -5.9746 -4.0421 -4.0421 -4.0338 -4.0338 -4.0154 -4.0154 -4.0059 -4.0059 -3.9849 -3.9849 -3.9729 -3.9729 -3.9525 -3.9525 -3.9399 -3.9399 -3.9303 -3.9303 -3.9090 -3.9090 -3.8925 -3.8925 -3.8817 -3.8817 -2.3079 -2.3079 -1.6012 -1.6012 0.0861 0.0861 0.1046 0.1046 0.5457 0.5457 0.8072 0.8072 1.4053 1.4053 1.7218 1.7218 1.8376 1.8376 2.1687 2.1687 2.6191 2.6191 2.9322 2.9322 3.5926 3.5926 3.8762 3.8762 3.9991 3.9991 4.2708 4.2708 4.3462 4.3462 4.5608 4.5608 4.7503 4.7503 4.8891 4.8891 5.0781 5.0781 5.3142 5.3142 6.9132 6.9132 7.7868 7.7868 7.9364 7.9364 8.2036 8.2036 8.4271 8.4271 8.7670 8.7670 9.0786 9.0786 9.3487 9.3487 9.5699 9.5699 9.7982 9.7982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1606-0.2191 ( 12044 PWs) bands (ev): -8.4270 -8.4270 -7.3564 -7.3564 -6.9556 -6.9556 -6.7799 -6.7799 -6.6604 -6.6604 -6.5896 -6.5896 -6.1994 -6.1994 -6.1888 -6.1888 -6.1616 -6.1616 -6.1416 -6.1416 -6.1208 -6.1208 -6.0716 -6.0716 -6.0206 -6.0206 -5.9916 -5.9916 -4.0409 -4.0409 -4.0319 -4.0319 -4.0145 -4.0145 -4.0051 -4.0051 -3.9823 -3.9823 -3.9705 -3.9705 -3.9571 -3.9571 -3.9364 -3.9364 -3.9307 -3.9307 -3.9123 -3.9123 -3.8998 -3.8998 -3.8844 -3.8844 -2.2469 -2.2469 -1.7047 -1.7047 -0.1746 -0.1746 0.4032 0.4032 0.5855 0.5855 0.7912 0.7912 1.4125 1.4125 1.5117 1.5117 1.7532 1.7532 2.3818 2.3818 2.9867 2.9867 3.0540 3.0540 3.5608 3.5608 3.8405 3.8405 4.0334 4.0334 4.2391 4.2391 4.3397 4.3397 4.4222 4.4222 4.8201 4.8201 4.8937 4.8937 4.9622 4.9622 5.0380 5.0380 6.8723 6.8723 7.5478 7.5478 7.9315 7.9315 8.3222 8.3222 8.4741 8.4741 8.7879 8.7879 9.0174 9.0174 9.2606 9.2606 9.5709 9.5709 9.8615 9.8615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2273-0.2437 ( 12076 PWs) bands (ev): -8.3714 -8.3714 -7.3599 -7.3599 -7.0942 -7.0942 -6.7516 -6.7516 -6.6591 -6.6591 -6.5357 -6.5357 -6.2001 -6.2001 -6.1887 -6.1887 -6.1572 -6.1572 -6.1510 -6.1510 -6.1062 -6.1062 -6.1061 -6.1061 -6.0264 -6.0264 -5.9855 -5.9855 -4.0403 -4.0403 -4.0375 -4.0375 -4.0173 -4.0173 -4.0036 -4.0036 -3.9833 -3.9833 -3.9757 -3.9757 -3.9588 -3.9588 -3.9464 -3.9464 -3.9249 -3.9249 -3.9247 -3.9247 -3.9108 -3.9108 -3.8842 -3.8842 -2.2997 -2.2997 -1.4171 -1.4171 -0.2999 -0.2999 0.0984 0.0984 0.5446 0.5446 0.8176 0.8176 1.6267 1.6267 1.6481 1.6481 2.0081 2.0081 2.3607 2.3607 2.6059 2.6059 2.7797 2.7797 3.4806 3.4806 3.9969 3.9969 4.1380 4.1380 4.4288 4.4288 4.5757 4.5757 4.6021 4.6021 4.8469 4.8469 4.8710 4.8710 5.0946 5.0946 5.4512 5.4512 7.2020 7.2020 7.4357 7.4357 7.6137 7.6137 7.8647 7.8647 7.9992 7.9992 8.3316 8.3316 8.6325 8.6325 9.3462 9.3462 9.4824 9.4824 9.7231 9.7231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2273 0.0442 ( 12044 PWs) bands (ev): -8.3744 -8.3744 -7.3694 -7.3694 -7.0941 -7.0941 -6.7509 -6.7509 -6.6360 -6.6360 -6.5141 -6.5141 -6.1989 -6.1989 -6.1889 -6.1889 -6.1575 -6.1575 -6.1507 -6.1507 -6.1096 -6.1096 -6.1000 -6.1000 -6.0430 -6.0430 -6.0011 -6.0011 -4.0408 -4.0408 -4.0331 -4.0331 -4.0230 -4.0230 -4.0097 -4.0097 -3.9815 -3.9815 -3.9720 -3.9720 -3.9598 -3.9598 -3.9438 -3.9438 -3.9259 -3.9259 -3.9216 -3.9216 -3.9130 -3.9130 -3.8957 -3.8957 -2.2712 -2.2712 -1.4637 -1.4637 -0.1651 -0.1651 -0.0142 -0.0142 0.3419 0.3419 0.6401 0.6401 1.7891 1.7891 2.1664 2.1664 2.2346 2.2346 2.2701 2.2701 2.4663 2.4663 2.8943 2.8943 3.4252 3.4252 3.8086 3.8086 4.2205 4.2205 4.3251 4.3251 4.4981 4.4981 4.6697 4.6697 4.7732 4.7732 4.8714 4.8714 5.0537 5.0537 5.4069 5.4069 6.8100 6.8100 7.2751 7.2751 7.5949 7.5949 7.9441 7.9441 8.1727 8.1727 8.5463 8.5463 8.7655 8.7655 8.9143 8.9143 9.3085 9.3085 9.6126 9.6126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0469-0.1907 ( 12070 PWs) bands (ev): -8.3636 -8.3636 -7.3335 -7.3335 -7.0887 -7.0887 -6.7407 -6.7407 -6.6417 -6.6417 -6.5986 -6.5986 -6.2001 -6.2001 -6.1915 -6.1915 -6.1605 -6.1605 -6.1479 -6.1479 -6.1155 -6.1155 -6.0994 -6.0994 -6.0649 -6.0649 -5.9757 -5.9757 -4.0403 -4.0403 -4.0362 -4.0362 -4.0174 -4.0174 -4.0059 -4.0059 -3.9834 -3.9834 -3.9758 -3.9758 -3.9608 -3.9608 -3.9429 -3.9429 -3.9337 -3.9337 -3.9194 -3.9194 -3.9110 -3.9110 -3.8857 -3.8857 -2.2549 -2.2549 -1.4033 -1.4033 -0.2631 -0.2631 0.1184 0.1184 0.3149 0.3149 0.8549 0.8549 1.6138 1.6138 1.7243 1.7243 2.1279 2.1279 2.3100 2.3100 2.5978 2.5978 2.7367 2.7367 3.7193 3.7193 4.0113 4.0113 4.1703 4.1703 4.3852 4.3852 4.4637 4.4637 4.5896 4.5896 4.7208 4.7208 4.8968 4.8968 5.4164 5.4164 5.5049 5.5049 6.8419 6.8419 7.1050 7.1050 7.5561 7.5561 7.8376 7.8376 8.1111 8.1111 8.4696 8.4696 8.8802 8.8802 9.1092 9.1092 9.4129 9.4129 9.6114 9.6114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0469 0.0972 ( 12058 PWs) bands (ev): -8.3673 -8.3673 -7.3227 -7.3227 -7.0929 -7.0929 -6.7661 -6.7661 -6.6176 -6.6176 -6.5858 -6.5858 -6.1996 -6.1996 -6.1883 -6.1883 -6.1570 -6.1570 -6.1490 -6.1490 -6.1132 -6.1132 -6.0998 -6.0998 -6.0539 -6.0539 -6.0098 -6.0098 -4.0388 -4.0388 -4.0333 -4.0333 -4.0209 -4.0209 -4.0080 -4.0080 -3.9815 -3.9815 -3.9747 -3.9747 -3.9609 -3.9609 -3.9383 -3.9383 -3.9323 -3.9323 -3.9190 -3.9190 -3.9111 -3.9111 -3.9030 -3.9030 -2.1769 -2.1769 -1.4926 -1.4926 -0.2846 -0.2846 0.2016 0.2016 0.2754 0.2754 0.6419 0.6419 1.6433 1.6433 1.8824 1.8824 2.1619 2.1619 2.3776 2.3776 2.5007 2.5007 3.1166 3.1166 3.8274 3.8274 3.9296 3.9296 4.0257 4.0257 4.2688 4.2688 4.4665 4.4665 4.5956 4.5956 4.6757 4.6757 4.9725 4.9725 5.2060 5.2060 5.3597 5.3597 6.9789 6.9789 7.1457 7.1457 7.4630 7.4630 7.8247 7.8247 8.0363 8.0363 8.4524 8.4524 8.7944 8.7944 9.2008 9.2008 9.3417 9.3417 9.5620 9.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0469-0.4786 ( 12083 PWs) bands (ev): -8.3536 -8.3536 -7.3722 -7.3722 -7.0886 -7.0886 -6.7314 -6.7314 -6.6479 -6.6479 -6.5724 -6.5724 -6.2017 -6.2017 -6.1879 -6.1879 -6.1595 -6.1595 -6.1494 -6.1494 -6.1135 -6.1135 -6.1016 -6.1016 -6.0585 -6.0585 -5.9778 -5.9778 -4.0449 -4.0449 -4.0328 -4.0328 -4.0196 -4.0196 -4.0048 -4.0048 -3.9827 -3.9827 -3.9732 -3.9732 -3.9604 -3.9604 -3.9433 -3.9433 -3.9289 -3.9289 -3.9236 -3.9236 -3.9090 -3.9090 -3.8889 -3.8889 -2.3143 -2.3143 -1.3280 -1.3280 -0.2222 -0.2222 0.0172 0.0172 0.4600 0.4600 0.7888 0.7888 1.4886 1.4886 1.9953 1.9953 2.0768 2.0768 2.3102 2.3102 2.4154 2.4154 2.6254 2.6254 3.8160 3.8160 4.0746 4.0746 4.1884 4.1884 4.2584 4.2584 4.4812 4.4812 4.5761 4.5761 4.8471 4.8471 4.9800 4.9800 5.2486 5.2486 5.2995 5.2995 6.9496 6.9496 7.3993 7.3993 7.7907 7.7907 8.0138 8.0138 8.2975 8.2975 8.5132 8.5132 8.8038 8.8038 9.0623 9.0623 9.1575 9.1575 9.3060 9.3060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7759-0.3497 ( 12054 PWs) bands (ev): -8.3549 -8.3549 -7.3087 -7.3087 -7.0793 -7.0793 -6.7391 -6.7391 -6.6828 -6.6828 -6.5908 -6.5908 -6.1997 -6.1997 -6.1939 -6.1939 -6.1595 -6.1595 -6.1537 -6.1537 -6.1124 -6.1124 -6.1024 -6.1024 -6.0670 -6.0670 -6.0056 -6.0056 -4.0383 -4.0383 -4.0370 -4.0370 -4.0189 -4.0189 -4.0097 -4.0097 -3.9822 -3.9822 -3.9788 -3.9788 -3.9574 -3.9574 -3.9407 -3.9407 -3.9363 -3.9363 -3.9221 -3.9221 -3.9064 -3.9064 -3.8938 -3.8938 -2.1925 -2.1925 -1.4277 -1.4277 0.0622 0.0622 0.1035 0.1035 0.1283 0.1283 0.3646 0.3646 1.8627 1.8627 2.0388 2.0388 2.0977 2.0977 2.3524 2.3524 2.5452 2.5452 2.8545 2.8545 3.7341 3.7341 3.8513 3.8513 4.2074 4.2074 4.2328 4.2328 4.4219 4.4219 4.5949 4.5949 4.6467 4.6467 5.0481 5.0481 5.3998 5.3998 5.5561 5.5561 6.6976 6.6976 7.2123 7.2123 7.3653 7.3653 7.7636 7.7636 8.4780 8.4780 8.6010 8.6010 8.9615 8.9615 9.0195 9.0195 9.2324 9.2324 9.5870 9.5870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7759-0.0617 ( 12068 PWs) bands (ev): -8.3458 -8.3458 -7.3259 -7.3259 -7.0849 -7.0849 -6.7336 -6.7336 -6.7140 -6.7140 -6.5728 -6.5728 -6.2015 -6.2015 -6.1867 -6.1867 -6.1575 -6.1575 -6.1486 -6.1486 -6.1100 -6.1100 -6.0968 -6.0968 -6.0513 -6.0513 -6.0196 -6.0196 -4.0413 -4.0413 -4.0341 -4.0341 -4.0174 -4.0174 -4.0037 -4.0037 -3.9799 -3.9799 -3.9760 -3.9760 -3.9562 -3.9562 -3.9449 -3.9449 -3.9307 -3.9307 -3.9236 -3.9236 -3.9105 -3.9105 -3.8993 -3.8993 -2.2184 -2.2184 -1.3794 -1.3794 -0.2550 -0.2550 0.2004 0.2004 0.4113 0.4113 0.5963 0.5963 1.6828 1.6828 1.7335 1.7335 1.9591 1.9591 2.3304 2.3304 2.4769 2.4769 3.0172 3.0172 3.5600 3.5600 3.9234 3.9234 4.1226 4.1226 4.4406 4.4406 4.5861 4.5861 4.6611 4.6611 4.8173 4.8173 5.0737 5.0737 5.3125 5.3125 5.3739 5.3739 6.9311 6.9311 7.2988 7.2988 7.5370 7.5370 7.8128 7.8128 8.1164 8.1164 8.5125 8.5125 8.8359 8.8359 9.1466 9.1466 9.3327 9.3327 9.6377 9.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9489 ev ! total energy = -614.70373919 Ry Harris-Foulkes estimate = -614.70373919 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.07343848 Ry hartree contribution = 127.44019092 Ry xc contribution = -180.50323219 Ry ewald contribution = -417.56725944 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 33 iterations Writing output data file Tl2GeSe3.save init_run : 4.98s CPU 5.13s WALL ( 1 calls) electrons : 421.09s CPU 425.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 4.50s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 360.00s CPU 363.68s WALL ( 34 calls) sum_band : 58.02s CPU 58.71s WALL ( 34 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 34 calls) v_h : 0.02s CPU 0.02s WALL ( 34 calls) v_xc : 0.24s CPU 0.25s WALL ( 34 calls) newd : 2.35s CPU 2.38s WALL ( 34 calls) mix_rho : 0.28s CPU 0.28s WALL ( 34 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.73s WALL ( 1794 calls) cegterg : 351.52s CPU 354.73s WALL ( 884 calls) Called by sum_band: sum_band:bec : 5.22s CPU 5.23s WALL ( 884 calls) addusdens : 1.30s CPU 1.32s WALL ( 34 calls) Called by *egterg: h_psi : 227.43s CPU 230.42s WALL ( 2995 calls) s_psi : 14.40s CPU 14.22s WALL ( 2995 calls) g_psi : 0.27s CPU 0.28s WALL ( 2085 calls) cdiaghg : 76.08s CPU 76.27s WALL ( 2943 calls) cegterg:over : 13.98s CPU 14.05s WALL ( 2085 calls) cegterg:upda : 8.01s CPU 8.08s WALL ( 2085 calls) cegterg:last : 4.64s CPU 4.60s WALL ( 910 calls) cdiaghg:chol : 2.94s CPU 2.91s WALL ( 2943 calls) cdiaghg:inve : 2.00s CPU 2.03s WALL ( 2943 calls) cdiaghg:para : 4.73s CPU 4.78s WALL ( 5886 calls) Called by h_psi: h_psi:vloc : 199.35s CPU 202.24s WALL ( 2995 calls) h_psi:vnl : 27.41s CPU 27.55s WALL ( 2995 calls) add_vuspsi : 13.44s CPU 13.46s WALL ( 2995 calls) General routines calbec : 19.92s CPU 20.08s WALL ( 3879 calls) fft : 0.75s CPU 0.76s WALL ( 1048 calls) ffts : 0.10s CPU 0.11s WALL ( 272 calls) fftw : 233.00s CPU 236.62s WALL ( 1161212 calls) interpolate : 0.31s CPU 0.31s WALL ( 272 calls) Parallel routines fft_scatter : 163.84s CPU 166.25s WALL ( 1162532 calls) PWSCF : 7m16.58s CPU 7m23.41s WALL This run was terminated on: 23:10:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=