Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:59 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 69 53 15 2150 1450 225 Max 70 54 16 2154 1473 228 Sum 2489 1921 551 77429 52607 8131 bravais-lattice index = 14 lattice parameter (alat) = 12.8138 a.u. unit-cell volume = 1248.2904 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 12.813790 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.599987 celldm(5)= 0.599987 celldm(6)= 0.599987 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.599987 0.800010 0.000000 ) a(3) = ( 0.599987 0.300000 0.741631 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.749975 -0.505636 ) b(2) = ( 0.000000 1.249985 -0.505636 ) b(3) = ( 0.000000 0.000000 1.348380 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2696761), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5393521), wk = 0.0160000 k( 4) = ( 0.0000000 0.2499970 -0.1011272), wk = 0.0160000 k( 5) = ( 0.0000000 0.2499970 0.1685489), wk = 0.0160000 k( 6) = ( 0.0000000 0.2499970 0.4382250), wk = 0.0160000 k( 7) = ( 0.0000000 0.2499970 -0.6404793), wk = 0.0160000 k( 8) = ( 0.0000000 0.2499970 -0.3708032), wk = 0.0160000 k( 9) = ( 0.0000000 0.4999939 -0.2022543), wk = 0.0160000 k( 10) = ( 0.0000000 0.4999939 0.0674218), wk = 0.0160000 k( 11) = ( 0.0000000 0.4999939 0.3370978), wk = 0.0160000 k( 12) = ( 0.0000000 0.4999939 -0.7416064), wk = 0.0160000 k( 13) = ( 0.0000000 0.4999939 -0.4719304), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1499949 -0.1011272), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1499949 0.1685489), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1499949 0.4382250), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1499949 -0.6404793), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1499949 -0.3708032), wk = 0.0160000 k( 19) = ( 0.2000000 0.1000020 -0.2022543), wk = 0.0160000 k( 20) = ( 0.2000000 0.1000020 0.0674218), wk = 0.0160000 k( 21) = ( 0.2000000 0.1000020 0.3370978), wk = 0.0160000 k( 22) = ( 0.2000000 0.1000020 -0.7416064), wk = 0.0160000 k( 23) = ( 0.2000000 0.1000020 -0.4719304), wk = 0.0160000 k( 24) = ( 0.2000000 0.3499990 -0.3033815), wk = 0.0160000 k( 25) = ( 0.2000000 0.3499990 -0.0337054), wk = 0.0160000 k( 26) = ( 0.2000000 0.3499990 0.2359707), wk = 0.0160000 k( 27) = ( 0.2000000 0.3499990 -0.8427336), wk = 0.0160000 k( 28) = ( 0.2000000 0.3499990 -0.5730575), wk = 0.0160000 k( 29) = ( 0.2000000 -0.6499888 0.1011272), wk = 0.0160000 k( 30) = ( 0.2000000 -0.6499888 0.3708032), wk = 0.0160000 k( 31) = ( 0.2000000 -0.6499888 0.6404793), wk = 0.0160000 k( 32) = ( 0.2000000 -0.6499888 -0.4382250), wk = 0.0160000 k( 33) = ( 0.2000000 -0.6499888 -0.1685489), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3999919 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3999919 0.2696761), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3999919 0.5393521), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3999919 -0.5393521), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3999919 -0.2696761), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2999898 -0.2022543), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2999898 0.0674218), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2999898 0.3370978), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2999898 -0.7416064), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2999898 -0.4719304), wk = 0.0160000 k( 44) = ( 0.4000000 -0.0499929 -0.3033815), wk = 0.0160000 k( 45) = ( 0.4000000 -0.0499929 -0.0337054), wk = 0.0160000 k( 46) = ( 0.4000000 -0.0499929 0.2359707), wk = 0.0160000 k( 47) = ( 0.4000000 -0.0499929 -0.8427336), wk = 0.0160000 k( 48) = ( 0.4000000 -0.0499929 -0.5730575), wk = 0.0160000 k( 49) = ( 0.4000000 0.2000041 -0.4045086), wk = 0.0160000 k( 50) = ( 0.4000000 0.2000041 -0.1348325), wk = 0.0160000 k( 51) = ( 0.4000000 0.2000041 0.1348435), wk = 0.0160000 k( 52) = ( 0.4000000 0.2000041 -0.9438607), wk = 0.0160000 k( 53) = ( 0.4000000 0.2000041 -0.6741847), wk = 0.0160000 k( 54) = ( 0.4000000 -0.7999837 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.7999837 0.2696761), wk = 0.0160000 k( 56) = ( 0.4000000 -0.7999837 0.5393521), wk = 0.0160000 k( 57) = ( 0.4000000 -0.7999837 -0.5393521), wk = 0.0160000 k( 58) = ( 0.4000000 -0.7999837 -0.2696761), wk = 0.0160000 k( 59) = ( 0.4000000 -0.5499868 -0.1011272), wk = 0.0160000 k( 60) = ( 0.4000000 -0.5499868 0.1685489), wk = 0.0160000 k( 61) = ( 0.4000000 -0.5499868 0.4382250), wk = 0.0160000 k( 62) = ( 0.4000000 -0.5499868 -0.6404793), wk = 0.0160000 k( 63) = ( 0.4000000 -0.5499868 -0.3708032), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 77429 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52607 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 382, 70) NL pseudopotentials 0.79 Mb ( 191, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2151) G-vector shells 0.01 Mb ( 1750) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 382, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 57.99889, renormalised to 58.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.65E-04, avg # of iterations = 2.1 total cpu time spent up to now is 38.2 secs total energy = -330.11857423 Ry Harris-Foulkes estimate = -330.44270869 Ry estimated scf accuracy < 0.47217364 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 4.4 total cpu time spent up to now is 59.7 secs total energy = -328.91066970 Ry Harris-Foulkes estimate = -332.04133021 Ry estimated scf accuracy < 19.71117513 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.5 secs total energy = -330.39103308 Ry Harris-Foulkes estimate = -330.40847378 Ry estimated scf accuracy < 0.11870100 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.5 total cpu time spent up to now is 93.3 secs total energy = -330.39600437 Ry Harris-Foulkes estimate = -330.39999211 Ry estimated scf accuracy < 0.01620572 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 4.3 total cpu time spent up to now is 109.2 secs total energy = -330.39810273 Ry Harris-Foulkes estimate = -330.39880717 Ry estimated scf accuracy < 0.00250216 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 6.3 total cpu time spent up to now is 127.4 secs total energy = -330.39844574 Ry Harris-Foulkes estimate = -330.39845966 Ry estimated scf accuracy < 0.00007595 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.1 total cpu time spent up to now is 146.1 secs total energy = -330.39846598 Ry Harris-Foulkes estimate = -330.39846693 Ry estimated scf accuracy < 0.00000533 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 2.1 total cpu time spent up to now is 161.1 secs total energy = -330.39846678 Ry Harris-Foulkes estimate = -330.39846691 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 179.9 secs total energy = -330.39846686 Ry Harris-Foulkes estimate = -330.39846689 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.2 total cpu time spent up to now is 193.5 secs total energy = -330.39846687 Ry Harris-Foulkes estimate = -330.39846688 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 209.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6605 PWs) bands (ev): -12.3888 -12.3888 -11.4927 -11.4927 -11.3865 -11.3865 -11.3836 -11.3836 -11.2748 -11.2748 -11.2741 -11.2741 -1.9565 -1.9565 -1.8857 -1.8857 -1.1269 -1.1269 -1.0984 -1.0984 -0.9381 -0.9381 -0.8931 -0.8931 -0.8223 -0.8223 -0.3307 -0.3307 -0.3177 -0.3177 0.1865 0.1865 0.1880 0.1880 0.1967 0.1967 0.7310 0.7310 1.4161 1.4161 1.4293 1.4293 1.5844 1.5844 1.6951 1.6951 1.7814 1.7814 2.6356 2.6356 2.7430 2.7430 2.7502 2.7502 2.8521 2.8521 2.9214 2.9214 2.9875 2.9875 4.2080 4.2080 4.2117 4.2117 4.3580 4.3580 4.3594 4.3594 8.6647 8.6647 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 0.9998 0.9998 0.9795 0.9795 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 0.2697 ( 6590 PWs) bands (ev): -12.3046 -12.3046 -11.4841 -11.4841 -11.4657 -11.4657 -11.4022 -11.4022 -11.2939 -11.2939 -11.2819 -11.2819 -1.9828 -1.9828 -1.7845 -1.7845 -1.1815 -1.1815 -1.0984 -1.0984 -0.9640 -0.9640 -0.8516 -0.8516 -0.5508 -0.5508 -0.3833 -0.3833 -0.3276 -0.3276 0.1298 0.1298 0.3704 0.3704 0.4893 0.4893 0.7755 0.7755 1.1094 1.1094 1.2219 1.2219 1.3728 1.3728 1.5915 1.5915 1.7408 1.7408 2.6316 2.6316 2.7496 2.7496 2.7859 2.7859 2.8885 2.8885 2.9614 2.9614 3.0291 3.0291 4.1539 4.1539 4.2115 4.2115 4.3001 4.3001 4.3468 4.3468 9.1989 9.1989 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 0.9969 0.9969 0.6921 0.6921 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 0.5394 ( 6558 PWs) bands (ev): -12.0926 -12.0926 -11.7133 -11.7133 -11.4262 -11.4262 -11.4075 -11.4075 -11.3288 -11.3288 -11.3163 -11.3163 -1.9913 -1.9913 -1.5432 -1.5432 -1.3142 -1.3142 -1.0111 -1.0111 -0.8629 -0.8629 -0.6161 -0.6161 -0.5765 -0.5765 -0.3171 -0.3171 -0.1638 -0.1638 -0.0191 -0.0191 0.2552 0.2552 0.5498 0.5498 0.7804 0.7804 0.9382 0.9382 1.0869 1.0869 1.3104 1.3104 1.5122 1.5122 1.6135 1.6135 2.5610 2.5610 2.7018 2.7018 2.8058 2.8058 2.9566 2.9566 2.9754 2.9754 3.1334 3.1334 4.1239 4.1239 4.2190 4.2190 4.2421 4.2421 4.2927 4.2927 9.7126 9.7126 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 0.9979 0.9979 0.9915 0.9915 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.1011 ( 6590 PWs) bands (ev): -12.3046 -12.3046 -11.4841 -11.4841 -11.4657 -11.4657 -11.4022 -11.4022 -11.2940 -11.2940 -11.2819 -11.2819 -1.9828 -1.9828 -1.7845 -1.7845 -1.1815 -1.1815 -1.0984 -1.0984 -0.9640 -0.9640 -0.8516 -0.8516 -0.5508 -0.5508 -0.3833 -0.3833 -0.3276 -0.3276 0.1298 0.1298 0.3704 0.3704 0.4893 0.4893 0.7755 0.7755 1.1094 1.1094 1.2219 1.2219 1.3728 1.3728 1.5915 1.5915 1.7408 1.7408 2.6316 2.6316 2.7496 2.7496 2.7859 2.7859 2.8885 2.8885 2.9614 2.9614 3.0291 3.0291 4.1539 4.1539 4.2116 4.2116 4.3001 4.3001 4.3468 4.3468 9.1989 9.1989 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 0.9969 0.9969 0.6921 0.6921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1685 ( 6594 PWs) bands (ev): -12.2897 -12.2897 -11.4883 -11.4883 -11.4597 -11.4597 -11.4269 -11.4269 -11.3058 -11.3058 -11.2682 -11.2682 -1.9823 -1.9823 -1.7290 -1.7290 -1.1814 -1.1814 -1.0915 -1.0915 -0.9610 -0.9610 -0.7923 -0.7923 -0.5666 -0.5666 -0.3622 -0.3622 -0.3296 -0.3296 0.1825 0.1825 0.2839 0.2839 0.4690 0.4690 0.7872 0.7872 1.0789 1.0789 1.1901 1.1901 1.3908 1.3908 1.5472 1.5472 1.6612 1.6612 2.6282 2.6282 2.7552 2.7552 2.8086 2.8086 2.9033 2.9033 2.9855 2.9855 3.0073 3.0073 4.1507 4.1507 4.2031 4.2031 4.2845 4.2845 4.3431 4.3431 9.3170 9.3170 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 0.9824 0.9824 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4382 ( 6588 PWs) bands (ev): -12.1264 -12.1264 -11.6232 -11.6232 -11.4747 -11.4747 -11.4481 -11.4481 -11.3369 -11.3369 -11.2739 -11.2739 -1.9290 -1.9290 -1.5825 -1.5825 -1.2345 -1.2345 -1.0108 -1.0108 -0.9158 -0.9158 -0.6800 -0.6800 -0.5641 -0.5641 -0.4546 -0.4546 -0.0364 -0.0364 0.0235 0.0235 0.3234 0.3234 0.6387 0.6387 0.7217 0.7217 0.9988 0.9988 1.0681 1.0681 1.2504 1.2504 1.3705 1.3705 1.4817 1.4817 2.6514 2.6514 2.7599 2.7599 2.8064 2.8064 2.9284 2.9284 3.0047 3.0047 3.0614 3.0614 4.1093 4.1093 4.1951 4.1951 4.2501 4.2501 4.3434 4.3434 9.8990 9.8990 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 0.9997 0.9997 0.9312 0.9312 0.1732 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.6405 ( 6566 PWs) bands (ev): -11.9639 -11.9639 -11.7881 -11.7881 -11.4978 -11.4978 -11.3966 -11.3966 -11.3550 -11.3550 -11.3039 -11.3039 -1.8562 -1.8562 -1.4744 -1.4744 -1.2427 -1.2427 -1.0800 -1.0800 -0.8488 -0.8488 -0.7416 -0.7416 -0.5157 -0.5157 -0.4039 -0.4039 -0.2768 -0.2768 0.0678 0.0678 0.3598 0.3598 0.6389 0.6389 0.7604 0.7604 0.9318 0.9318 1.1354 1.1354 1.2636 1.2636 1.3728 1.3728 1.4427 1.4427 2.6164 2.6164 2.7256 2.7256 2.8308 2.8308 2.9537 2.9537 3.0110 3.0110 3.0792 3.0792 4.1196 4.1196 4.1897 4.1897 4.2442 4.2442 4.3466 4.3466 9.6804 9.6804 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 0.9983 0.9983 0.8954 0.8954 0.0535 0.0535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.3708 ( 6562 PWs) bands (ev): -12.1654 -12.1654 -11.6012 -11.6012 -11.4643 -11.4643 -11.4089 -11.4089 -11.3298 -11.3298 -11.3038 -11.3038 -1.9116 -1.9116 -1.6879 -1.6879 -1.2319 -1.2319 -1.1583 -1.1583 -0.9615 -0.9615 -0.6214 -0.6214 -0.5285 -0.5285 -0.4300 -0.4300 -0.0558 -0.0558 0.1116 0.1116 0.2957 0.2957 0.5173 0.5173 0.7981 0.7981 1.0118 1.0118 1.1041 1.1041 1.2696 1.2696 1.4368 1.4368 1.6384 1.6384 2.6489 2.6489 2.6960 2.6960 2.8254 2.8254 2.9309 2.9309 3.0053 3.0053 3.0460 3.0460 4.1361 4.1361 4.1937 4.1937 4.2498 4.2498 4.3576 4.3576 9.8045 9.8045 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 0.9997 0.9997 0.9283 0.9283 0.3951 0.3951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.2023 ( 6558 PWs) bands (ev): -12.0926 -12.0926 -11.7133 -11.7133 -11.4262 -11.4262 -11.4075 -11.4075 -11.3288 -11.3288 -11.3163 -11.3163 -1.9913 -1.9913 -1.5432 -1.5432 -1.3142 -1.3142 -1.0111 -1.0111 -0.8629 -0.8629 -0.6161 -0.6161 -0.5765 -0.5765 -0.3171 -0.3171 -0.1638 -0.1638 -0.0191 -0.0191 0.2552 0.2552 0.5498 0.5498 0.7804 0.7804 0.9382 0.9382 1.0869 1.0869 1.3104 1.3104 1.5122 1.5122 1.6135 1.6135 2.5610 2.5610 2.7018 2.7018 2.8058 2.8058 2.9566 2.9566 2.9754 2.9754 3.1334 3.1334 4.1239 4.1239 4.2190 4.2190 4.2421 4.2421 4.2927 4.2927 9.7126 9.7126 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 0.9979 0.9979 0.9915 0.9915 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.0674 ( 6588 PWs) bands (ev): -12.1286 -12.1286 -11.6152 -11.6152 -11.4745 -11.4745 -11.4468 -11.4468 -11.3444 -11.3444 -11.2740 -11.2740 -1.8846 -1.8846 -1.5788 -1.5788 -1.2572 -1.2572 -1.1404 -1.1404 -0.9178 -0.9178 -0.5685 -0.5685 -0.4985 -0.4985 -0.4401 -0.4401 -0.0925 -0.0925 0.0651 0.0651 0.2491 0.2491 0.4716 0.4716 0.8308 0.8308 0.9296 0.9296 1.1416 1.1416 1.1760 1.1760 1.4336 1.4336 1.5904 1.5904 2.6491 2.6491 2.6771 2.6771 2.8230 2.8230 2.9553 2.9553 3.0325 3.0325 3.0736 3.0736 4.1253 4.1253 4.1778 4.1778 4.2343 4.2343 4.3187 4.3187 9.9189 9.9189 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 0.9980 0.9980 0.6365 0.6365 0.0790 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000 0.3371 ( 6578 PWs) bands (ev): -12.0440 -12.0440 -11.6668 -11.6668 -11.4832 -11.4832 -11.4683 -11.4683 -11.3742 -11.3742 -11.2655 -11.2655 -1.9302 -1.9302 -1.4782 -1.4782 -1.1576 -1.1576 -1.0114 -1.0114 -0.9310 -0.9310 -0.6596 -0.6596 -0.4634 -0.4634 -0.2555 -0.2555 -0.0883 -0.0883 0.1016 0.1016 0.3140 0.3140 0.3511 0.3511 0.5901 0.5901 0.8752 0.8752 0.9133 0.9133 1.2458 1.2458 1.4364 1.4364 1.5873 1.5873 2.5702 2.5702 2.7268 2.7268 2.8211 2.8211 2.9858 2.9858 3.0022 3.0022 3.1013 3.1013 4.0862 4.0862 4.1737 4.1737 4.2589 4.2589 4.2960 4.2960 9.8860 9.8861 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 0.9819 0.9819 0.9421 0.9421 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.7416 ( 6600 PWs) bands (ev): -11.9083 -11.9083 -11.7856 -11.7856 -11.5339 -11.5339 -11.4352 -11.4352 -11.3825 -11.3825 -11.2705 -11.2705 -1.7602 -1.7602 -1.4920 -1.4920 -1.1575 -1.1575 -1.0307 -1.0307 -0.9637 -0.9637 -0.7162 -0.7162 -0.4614 -0.4614 -0.3619 -0.3619 -0.2615 -0.2615 0.1521 0.1521 0.3878 0.3878 0.4768 0.4768 0.7442 0.7442 0.7896 0.7896 1.0411 1.0411 1.2422 1.2422 1.3937 1.3937 1.4070 1.4070 2.6288 2.6288 2.7341 2.7341 2.8289 2.8289 2.9534 2.9534 3.0168 3.0168 3.0924 3.0924 4.0543 4.0543 4.2014 4.2014 4.2517 4.2517 4.3499 4.3499 9.9091 9.9091 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 0.9983 0.9983 0.8478 0.8478 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5000-0.4719 ( 6566 PWs) bands (ev): -11.9657 -11.9657 -11.7867 -11.7867 -11.4932 -11.4932 -11.3907 -11.3907 -11.3647 -11.3647 -11.3043 -11.3043 -1.8049 -1.8049 -1.5343 -1.5343 -1.2807 -1.2807 -1.0314 -1.0314 -0.8779 -0.8779 -0.7143 -0.7143 -0.5155 -0.5155 -0.3876 -0.3876 -0.2963 -0.2963 0.0741 0.0741 0.3352 0.3352 0.6665 0.6665 0.7780 0.7780 0.8949 0.8949 1.0929 1.0929 1.2597 1.2597 1.4208 1.4208 1.4677 1.4677 2.6170 2.6170 2.7378 2.7378 2.7857 2.7857 2.9521 2.9521 3.0139 3.0139 3.1033 3.1033 4.0783 4.0783 4.2238 4.2238 4.2593 4.2593 4.3338 4.3338 9.7346 9.7347 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 0.9985 0.9985 0.8733 0.8733 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.1011 ( 6590 PWs) bands (ev): -12.3046 -12.3046 -11.4841 -11.4841 -11.4657 -11.4657 -11.4022 -11.4022 -11.2939 -11.2939 -11.2819 -11.2819 -1.9828 -1.9828 -1.7845 -1.7845 -1.1815 -1.1815 -1.0984 -1.0984 -0.9640 -0.9640 -0.8516 -0.8516 -0.5508 -0.5508 -0.3833 -0.3833 -0.3276 -0.3276 0.1298 0.1298 0.3704 0.3704 0.4893 0.4893 0.7755 0.7755 1.1094 1.1094 1.2219 1.2219 1.3728 1.3728 1.5915 1.5915 1.7408 1.7408 2.6316 2.6316 2.7496 2.7496 2.7859 2.7859 2.8885 2.8885 2.9614 2.9614 3.0291 3.0291 4.1539 4.1539 4.2116 4.2116 4.3001 4.3001 4.3468 4.3468 9.1989 9.1989 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 0.9969 0.9969 0.6922 0.6922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500 0.1685 ( 6594 PWs) bands (ev): -12.2897 -12.2897 -11.4883 -11.4883 -11.4597 -11.4597 -11.4269 -11.4269 -11.3058 -11.3058 -11.2682 -11.2682 -1.9823 -1.9823 -1.7290 -1.7290 -1.1814 -1.1814 -1.0915 -1.0915 -0.9610 -0.9610 -0.7923 -0.7923 -0.5666 -0.5666 -0.3622 -0.3622 -0.3296 -0.3296 0.1825 0.1825 0.2839 0.2839 0.4690 0.4690 0.7872 0.7872 1.0789 1.0789 1.1901 1.1901 1.3908 1.3908 1.5472 1.5472 1.6612 1.6612 2.6282 2.6282 2.7552 2.7552 2.8086 2.8086 2.9033 2.9033 2.9855 2.9855 3.0073 3.0073 4.1507 4.1507 4.2031 4.2031 4.2846 4.2846 4.3431 4.3431 9.3170 9.3170 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 0.9824 0.9824 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500 0.4382 ( 6588 PWs) bands (ev): -12.1286 -12.1286 -11.6152 -11.6152 -11.4745 -11.4745 -11.4468 -11.4468 -11.3444 -11.3444 -11.2741 -11.2741 -1.8846 -1.8846 -1.5788 -1.5788 -1.2572 -1.2572 -1.1404 -1.1404 -0.9178 -0.9178 -0.5685 -0.5685 -0.4985 -0.4985 -0.4401 -0.4401 -0.0925 -0.0925 0.0651 0.0651 0.2492 0.2492 0.4715 0.4715 0.8308 0.8308 0.9296 0.9296 1.1416 1.1416 1.1760 1.1760 1.4336 1.4336 1.5904 1.5904 2.6491 2.6491 2.6771 2.6771 2.8230 2.8230 2.9553 2.9553 3.0325 3.0325 3.0736 3.0736 4.1253 4.1253 4.1778 4.1778 4.2343 4.2343 4.3187 4.3187 9.9189 9.9189 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 0.9980 0.9980 0.6365 0.6365 0.0790 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.6405 ( 6566 PWs) bands (ev): -11.9657 -11.9657 -11.7867 -11.7867 -11.4932 -11.4932 -11.3907 -11.3907 -11.3647 -11.3647 -11.3043 -11.3043 -1.8049 -1.8049 -1.5343 -1.5343 -1.2807 -1.2807 -1.0314 -1.0314 -0.8779 -0.8779 -0.7143 -0.7143 -0.5155 -0.5155 -0.3876 -0.3876 -0.2963 -0.2963 0.0741 0.0741 0.3352 0.3352 0.6665 0.6665 0.7780 0.7780 0.8949 0.8949 1.0929 1.0929 1.2597 1.2597 1.4208 1.4208 1.4677 1.4677 2.6170 2.6170 2.7378 2.7378 2.7857 2.7857 2.9521 2.9521 3.0139 3.0139 3.1033 3.1033 4.0783 4.0783 4.2238 4.2238 4.2593 4.2593 4.3338 4.3338 9.7345 9.7348 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 0.9985 0.9985 0.8733 0.8733 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1500-0.3708 ( 6562 PWs) bands (ev): -12.1654 -12.1654 -11.6012 -11.6012 -11.4643 -11.4643 -11.4089 -11.4089 -11.3298 -11.3298 -11.3038 -11.3038 -1.9116 -1.9116 -1.6879 -1.6879 -1.2319 -1.2319 -1.1583 -1.1583 -0.9615 -0.9615 -0.6214 -0.6214 -0.5285 -0.5285 -0.4300 -0.4300 -0.0558 -0.0558 0.1117 0.1117 0.2957 0.2957 0.5172 0.5172 0.7981 0.7981 1.0119 1.0119 1.1040 1.1040 1.2696 1.2696 1.4368 1.4368 1.6384 1.6384 2.6489 2.6489 2.6960 2.6960 2.8254 2.8254 2.9309 2.9309 3.0053 3.0053 3.0460 3.0460 4.1361 4.1361 4.1937 4.1937 4.2498 4.2498 4.3576 4.3576 9.8045 9.8045 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 0.9997 0.9997 0.9283 0.9283 0.3951 0.3951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.2023 ( 6594 PWs) bands (ev): -12.2897 -12.2897 -11.4883 -11.4883 -11.4597 -11.4597 -11.4269 -11.4269 -11.3058 -11.3058 -11.2682 -11.2682 -1.9823 -1.9823 -1.7290 -1.7290 -1.1814 -1.1814 -1.0915 -1.0915 -0.9610 -0.9610 -0.7923 -0.7923 -0.5666 -0.5666 -0.3622 -0.3622 -0.3296 -0.3296 0.1825 0.1825 0.2839 0.2839 0.4690 0.4690 0.7872 0.7872 1.0789 1.0789 1.1901 1.1901 1.3908 1.3908 1.5472 1.5472 1.6612 1.6612 2.6282 2.6282 2.7552 2.7552 2.8086 2.8086 2.9033 2.9033 2.9855 2.9855 3.0073 3.0073 4.1507 4.1507 4.2031 4.2031 4.2845 4.2845 4.3431 4.3431 9.3170 9.3170 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 0.9824 0.9824 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.0674 ( 6591 PWs) bands (ev): -12.3440 -12.3440 -11.5539 -11.5539 -11.3940 -11.3940 -11.3911 -11.3911 -11.2677 -11.2677 -11.2669 -11.2669 -1.9936 -1.9936 -1.6822 -1.6822 -1.1216 -1.1216 -1.0912 -1.0912 -0.8719 -0.8719 -0.8273 -0.8273 -0.7648 -0.7648 -0.3560 -0.3560 -0.3457 -0.3457 0.1309 0.1309 0.1885 0.1885 0.1958 0.1958 0.7816 0.7816 1.3477 1.3477 1.3672 1.3672 1.3706 1.3706 1.6098 1.6098 1.6778 1.6778 2.6349 2.6349 2.7464 2.7464 2.7532 2.7532 2.9034 2.9034 2.9386 2.9386 3.0038 3.0038 4.1500 4.1500 4.1548 4.1548 4.3762 4.3762 4.3781 4.3781 9.0642 9.0642 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 0.9994 0.9994 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000 0.3371 ( 6585 PWs) bands (ev): -12.2384 -12.2384 -11.5567 -11.5567 -11.5057 -11.5057 -11.4059 -11.4059 -11.2894 -11.2894 -11.2575 -11.2575 -2.0020 -2.0020 -1.5188 -1.5188 -1.1789 -1.1789 -1.0376 -1.0376 -0.8736 -0.8736 -0.7655 -0.7655 -0.5309 -0.5309 -0.4641 -0.4641 -0.3847 -0.3847 0.0733 0.0733 0.3978 0.3978 0.4712 0.4712 0.8113 0.8113 1.0174 1.0174 1.1268 1.1268 1.2602 1.2602 1.4570 1.4570 1.5671 1.5671 2.6363 2.6363 2.7557 2.7557 2.7909 2.7909 2.9358 2.9358 2.9879 2.9879 3.0626 3.0626 4.1108 4.1108 4.1796 4.1796 4.2579 4.2579 4.3475 4.3475 9.7212 9.7212 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 0.9995 0.9995 0.9791 0.9791 0.1614 0.1614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.7416 ( 6567 PWs) bands (ev): -12.0317 -12.0317 -11.7306 -11.7306 -11.4937 -11.4937 -11.4449 -11.4449 -11.3044 -11.3044 -11.2917 -11.2917 -1.9760 -1.9760 -1.4013 -1.4013 -1.2475 -1.2475 -0.9286 -0.9286 -0.8104 -0.8104 -0.7674 -0.7674 -0.5844 -0.5844 -0.3273 -0.3273 -0.1830 -0.1830 -0.0389 -0.0389 0.3364 0.3364 0.5917 0.5917 0.7091 0.7091 0.9074 0.9074 1.0002 1.0002 1.2226 1.2226 1.4270 1.4270 1.5658 1.5658 2.5667 2.5667 2.7278 2.7278 2.7706 2.7706 2.9682 2.9682 3.0314 3.0314 3.1399 3.1399 4.1278 4.1278 4.1534 4.1534 4.2491 4.2491 4.2820 4.2820 9.6410 9.6410 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 0.9950 0.9950 0.6551 0.6551 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1000-0.4719 ( 6572 PWs) bands (ev): -12.0996 -12.0996 -11.6642 -11.6642 -11.4583 -11.4583 -11.4146 -11.4146 -11.3590 -11.3590 -11.2922 -11.2922 -1.9661 -1.9661 -1.5706 -1.5706 -1.1999 -1.1999 -1.1345 -1.1345 -0.9140 -0.9140 -0.6418 -0.6418 -0.4924 -0.4924 -0.2599 -0.2599 -0.1187 -0.1187 0.0863 0.0863 0.2920 0.2920 0.5232 0.5232 0.5677 0.5677 0.9227 0.9227 1.0928 1.0928 1.2521 1.2521 1.5303 1.5303 1.6196 1.6196 2.5604 2.5604 2.7448 2.7448 2.7654 2.7654 2.9785 2.9785 2.9908 2.9908 3.1023 3.1023 4.1310 4.1310 4.1900 4.1900 4.2621 4.2621 4.2983 4.2983 9.6759 9.6759 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 0.9893 0.9893 0.9740 0.9740 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.3034 ( 6588 PWs) bands (ev): -12.1264 -12.1264 -11.6232 -11.6232 -11.4747 -11.4747 -11.4481 -11.4481 -11.3369 -11.3369 -11.2739 -11.2739 -1.9290 -1.9290 -1.5825 -1.5825 -1.2345 -1.2345 -1.0108 -1.0108 -0.9158 -0.9158 -0.6800 -0.6800 -0.5641 -0.5641 -0.4546 -0.4546 -0.0364 -0.0364 0.0235 0.0235 0.3234 0.3234 0.6387 0.6387 0.7217 0.7217 0.9988 0.9988 1.0681 1.0681 1.2504 1.2504 1.3705 1.3705 1.4817 1.4817 2.6514 2.6514 2.7599 2.7599 2.8064 2.8064 2.9284 2.9284 3.0047 3.0047 3.0614 3.0614 4.1093 4.1093 4.1951 4.1951 4.2501 4.2501 4.3433 4.3433 9.8990 9.8990 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 0.9997 0.9997 0.9312 0.9312 0.1732 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.0337 ( 6585 PWs) bands (ev): -12.2384 -12.2384 -11.5567 -11.5567 -11.5057 -11.5057 -11.4059 -11.4059 -11.2894 -11.2894 -11.2575 -11.2575 -2.0020 -2.0020 -1.5188 -1.5188 -1.1789 -1.1789 -1.0376 -1.0376 -0.8736 -0.8736 -0.7655 -0.7655 -0.5309 -0.5309 -0.4641 -0.4641 -0.3847 -0.3847 0.0732 0.0732 0.3978 0.3978 0.4712 0.4712 0.8113 0.8113 1.0174 1.0174 1.1268 1.1268 1.2602 1.2602 1.4570 1.4570 1.5671 1.5671 2.6363 2.6363 2.7557 2.7557 2.7909 2.7909 2.9358 2.9358 2.9879 2.9879 3.0626 3.0626 4.1108 4.1108 4.1796 4.1796 4.2579 4.2579 4.3475 4.3475 9.7212 9.7214 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 0.9995 0.9995 0.9790 0.9790 0.1614 0.1614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500 0.2360 ( 6594 PWs) bands (ev): -12.2072 -12.2072 -11.5958 -11.5958 -11.4776 -11.4776 -11.4408 -11.4408 -11.2880 -11.2880 -11.2540 -11.2540 -2.0039 -2.0039 -1.4070 -1.4070 -1.1415 -1.1415 -0.9873 -0.9873 -0.9096 -0.9096 -0.7000 -0.7000 -0.5981 -0.5981 -0.4048 -0.4048 -0.3825 -0.3825 0.1971 0.1971 0.2788 0.2788 0.4188 0.4188 0.7116 0.7116 0.9610 0.9610 1.0953 1.0953 1.3131 1.3131 1.3634 1.3634 1.5135 1.5135 2.6331 2.6331 2.7673 2.7673 2.8103 2.8103 2.9532 2.9532 3.0197 3.0197 3.0299 3.0299 4.1076 4.1076 4.1498 4.1498 4.2435 4.2435 4.3474 4.3474 9.8416 9.8416 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 0.9983 0.9983 0.8179 0.8179 0.6800 0.6800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.8427 ( 6583 PWs) bands (ev): -12.0504 -12.0504 -11.6417 -11.6417 -11.5585 -11.5585 -11.4815 -11.4815 -11.3016 -11.3016 -11.2653 -11.2653 -1.9169 -1.9169 -1.3976 -1.3976 -1.1138 -1.1138 -0.9962 -0.9962 -0.8358 -0.8358 -0.7484 -0.7484 -0.6093 -0.6093 -0.4549 -0.4549 -0.0855 -0.0855 0.0519 0.0519 0.3969 0.3969 0.5186 0.5186 0.6690 0.6690 0.8746 0.8746 1.0941 1.0941 1.1961 1.1961 1.3107 1.3107 1.3614 1.3614 2.6459 2.6459 2.7515 2.7515 2.7995 2.7995 2.9789 2.9789 3.0436 3.0436 3.0732 3.0732 4.0945 4.0945 4.1503 4.1503 4.2324 4.2324 4.3233 4.3233 9.8406 9.8407 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 0.9890 0.9890 0.4379 0.4379 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3500-0.5731 ( 6569 PWs) bands (ev): -11.9355 -11.9355 -11.7752 -11.7752 -11.5190 -11.5190 -11.4561 -11.4561 -11.3391 -11.3391 -11.2869 -11.2869 -1.8245 -1.8245 -1.4562 -1.4562 -1.1473 -1.1473 -1.0721 -1.0721 -0.9382 -0.9382 -0.7147 -0.7147 -0.5290 -0.5290 -0.3927 -0.3927 -0.2688 -0.2688 0.1560 0.1560 0.3887 0.3887 0.6381 0.6381 0.7191 0.7191 0.8129 0.8129 1.0926 1.0926 1.2209 1.2209 1.3550 1.3550 1.4147 1.4147 2.6231 2.6231 2.7662 2.7662 2.7981 2.7981 2.9690 2.9690 3.0269 3.0269 3.0629 3.0629 4.1183 4.1183 4.1366 4.1366 4.2841 4.2841 4.3443 4.3443 9.7334 9.7335 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 0.9947 0.9947 0.7255 0.7255 0.1579 0.1579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.1011 ( 6566 PWs) bands (ev): -11.9639 -11.9639 -11.7881 -11.7881 -11.4978 -11.4978 -11.3966 -11.3966 -11.3550 -11.3550 -11.3039 -11.3039 -1.8562 -1.8562 -1.4744 -1.4744 -1.2427 -1.2427 -1.0800 -1.0800 -0.8488 -0.8488 -0.7416 -0.7416 -0.5157 -0.5157 -0.4039 -0.4039 -0.2768 -0.2768 0.0678 0.0678 0.3598 0.3598 0.6389 0.6389 0.7604 0.7604 0.9318 0.9318 1.1354 1.1354 1.2636 1.2636 1.3728 1.3728 1.4427 1.4427 2.6164 2.6164 2.7256 2.7256 2.8308 2.8308 2.9537 2.9537 3.0110 3.0110 3.0792 3.0792 4.1196 4.1196 4.1897 4.1897 4.2443 4.2443 4.3466 4.3466 9.6805 9.6805 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 0.9983 0.9983 0.8954 0.8954 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.3708 ( 6567 PWs) bands (ev): -12.0317 -12.0317 -11.7306 -11.7306 -11.4937 -11.4937 -11.4449 -11.4449 -11.3044 -11.3044 -11.2917 -11.2917 -1.9760 -1.9760 -1.4013 -1.4013 -1.2475 -1.2475 -0.9286 -0.9286 -0.8104 -0.8104 -0.7674 -0.7674 -0.5844 -0.5844 -0.3273 -0.3273 -0.1830 -0.1830 -0.0389 -0.0389 0.3364 0.3364 0.5917 0.5917 0.7091 0.7091 0.9074 0.9074 1.0002 1.0002 1.2227 1.2227 1.4270 1.4270 1.5658 1.5658 2.5667 2.5667 2.7278 2.7278 2.7706 2.7706 2.9682 2.9682 3.0314 3.0314 3.1399 3.1399 4.1278 4.1278 4.1534 4.1534 4.2491 4.2491 4.2820 4.2820 9.6410 9.6410 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 0.9950 0.9950 0.6551 0.6551 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500 0.6405 ( 6583 PWs) bands (ev): -12.0524 -12.0524 -11.6368 -11.6368 -11.5536 -11.5536 -11.4870 -11.4870 -11.3040 -11.3040 -11.2655 -11.2655 -1.8875 -1.8875 -1.3886 -1.3886 -1.1940 -1.1940 -0.9687 -0.9687 -0.9121 -0.9121 -0.6601 -0.6601 -0.5860 -0.5860 -0.4662 -0.4662 -0.0954 -0.0954 0.0897 0.0897 0.3710 0.3710 0.4510 0.4510 0.6865 0.6865 0.8362 0.8362 1.1365 1.1365 1.1729 1.1729 1.3507 1.3507 1.3960 1.3960 2.6473 2.6473 2.7129 2.7129 2.8157 2.8157 2.9629 2.9629 3.0540 3.0540 3.1020 3.1020 4.0779 4.0779 4.1479 4.1479 4.2188 4.2188 4.3378 4.3378 9.8675 9.8675 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 0.9966 0.9966 0.2657 0.2657 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500-0.4382 ( 6569 PWs) bands (ev): -11.9933 -11.9933 -11.7075 -11.7075 -11.5378 -11.5378 -11.4773 -11.4773 -11.3215 -11.3215 -11.2704 -11.2704 -1.9407 -1.9407 -1.3631 -1.3631 -1.0722 -1.0722 -1.0407 -1.0407 -0.8680 -0.8680 -0.6538 -0.6538 -0.5987 -0.5987 -0.3091 -0.3091 -0.1530 -0.1530 0.0957 0.0957 0.3610 0.3610 0.4526 0.4526 0.6250 0.6250 0.8399 0.8399 0.8591 0.8591 1.2128 1.2128 1.3765 1.3765 1.5595 1.5595 2.5716 2.5716 2.7327 2.7327 2.7880 2.7880 2.9836 2.9836 3.0460 3.0460 3.1213 3.1213 4.0601 4.0601 4.1805 4.1805 4.2275 4.2275 4.3083 4.3083 9.7732 9.7732 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 0.9846 0.9846 0.3936 0.3936 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.6500-0.1685 ( 6569 PWs) bands (ev): -11.9405 -11.9405 -11.7687 -11.7687 -11.5174 -11.5174 -11.4555 -11.4555 -11.3377 -11.3377 -11.2922 -11.2922 -1.7476 -1.7476 -1.5265 -1.5265 -1.1896 -1.1896 -1.1136 -1.1136 -0.9223 -0.9223 -0.6664 -0.6664 -0.5023 -0.5023 -0.3858 -0.3858 -0.2398 -0.2398 0.2050 0.2050 0.3417 0.3417 0.4015 0.4015 0.7721 0.7721 0.9122 0.9122 1.0821 1.0821 1.2039 1.2039 1.3936 1.3936 1.4628 1.4628 2.6243 2.6243 2.7187 2.7187 2.8096 2.8096 2.9533 2.9533 3.0310 3.0310 3.0996 3.0996 4.0864 4.0864 4.1602 4.1602 4.2701 4.2701 4.3506 4.3506 9.8137 9.8137 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 0.9983 0.9983 0.6619 0.6619 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.0000 ( 6562 PWs) bands (ev): -12.1654 -12.1654 -11.6012 -11.6012 -11.4643 -11.4643 -11.4089 -11.4089 -11.3298 -11.3298 -11.3038 -11.3038 -1.9116 -1.9116 -1.6879 -1.6879 -1.2319 -1.2319 -1.1583 -1.1583 -0.9615 -0.9615 -0.6214 -0.6214 -0.5285 -0.5285 -0.4300 -0.4300 -0.0558 -0.0558 0.1117 0.1117 0.2957 0.2957 0.5172 0.5172 0.7981 0.7981 1.0119 1.0119 1.1040 1.1040 1.2696 1.2696 1.4368 1.4368 1.6384 1.6384 2.6489 2.6489 2.6960 2.6960 2.8254 2.8254 2.9309 2.9309 3.0053 3.0053 3.0460 3.0460 4.1361 4.1361 4.1937 4.1937 4.2498 4.2498 4.3576 4.3576 9.8045 9.8045 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 0.9997 0.9997 0.9283 0.9283 0.3952 0.3952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000 0.2697 ( 6572 PWs) bands (ev): -12.0996 -12.0996 -11.6641 -11.6641 -11.4583 -11.4583 -11.4146 -11.4146 -11.3590 -11.3590 -11.2922 -11.2922 -1.9661 -1.9661 -1.5706 -1.5706 -1.1999 -1.1999 -1.1345 -1.1345 -0.9140 -0.9140 -0.6418 -0.6418 -0.4924 -0.4924 -0.2599 -0.2599 -0.1187 -0.1187 0.0863 0.0863 0.2920 0.2920 0.5232 0.5232 0.5677 0.5677 0.9227 0.9227 1.0928 1.0928 1.2521 1.2521 1.5303 1.5303 1.6196 1.6196 2.5604 2.5604 2.7448 2.7448 2.7654 2.7654 2.9785 2.9785 2.9908 2.9908 3.1023 3.1023 4.1310 4.1310 4.1900 4.1900 4.2621 4.2621 4.2983 4.2983 9.6759 9.6760 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 0.9893 0.9893 0.9740 0.9740 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000 0.5394 ( 6569 PWs) bands (ev): -11.9405 -11.9405 -11.7687 -11.7687 -11.5174 -11.5174 -11.4555 -11.4555 -11.3376 -11.3376 -11.2922 -11.2922 -1.7476 -1.7476 -1.5265 -1.5265 -1.1896 -1.1896 -1.1136 -1.1136 -0.9223 -0.9223 -0.6664 -0.6664 -0.5023 -0.5023 -0.3858 -0.3858 -0.2398 -0.2398 0.2050 0.2050 0.3417 0.3417 0.4015 0.4015 0.7721 0.7721 0.9121 0.9121 1.0820 1.0820 1.2040 1.2040 1.3936 1.3936 1.4628 1.4628 2.6243 2.6243 2.7187 2.7187 2.8096 2.8096 2.9533 2.9533 3.0310 3.0310 3.0996 3.0996 4.0864 4.0864 4.1602 4.1602 4.2701 4.2701 4.3506 4.3506 9.8137 9.8137 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 0.9983 0.9983 0.6619 0.6619 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.5394 ( 6569 PWs) bands (ev): -11.9355 -11.9355 -11.7752 -11.7752 -11.5190 -11.5190 -11.4561 -11.4561 -11.3391 -11.3391 -11.2869 -11.2869 -1.8245 -1.8245 -1.4562 -1.4562 -1.1473 -1.1473 -1.0721 -1.0721 -0.9382 -0.9382 -0.7147 -0.7147 -0.5290 -0.5290 -0.3927 -0.3927 -0.2688 -0.2688 0.1560 0.1560 0.3887 0.3887 0.6381 0.6381 0.7191 0.7191 0.8129 0.8129 1.0926 1.0926 1.2209 1.2209 1.3550 1.3550 1.4147 1.4147 2.6231 2.6231 2.7662 2.7662 2.7981 2.7981 2.9690 2.9690 3.0269 3.0269 3.0629 3.0629 4.1183 4.1183 4.1366 4.1366 4.2841 4.2841 4.3443 4.3443 9.7334 9.7334 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 0.9947 0.9947 0.7255 0.7255 0.1579 0.1579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4000-0.2697 ( 6572 PWs) bands (ev): -12.0996 -12.0996 -11.6642 -11.6642 -11.4583 -11.4583 -11.4145 -11.4145 -11.3590 -11.3590 -11.2922 -11.2922 -1.9661 -1.9661 -1.5706 -1.5706 -1.1999 -1.1999 -1.1345 -1.1345 -0.9140 -0.9140 -0.6418 -0.6418 -0.4924 -0.4924 -0.2599 -0.2599 -0.1187 -0.1187 0.0863 0.0863 0.2920 0.2920 0.5232 0.5232 0.5677 0.5677 0.9227 0.9227 1.0928 1.0928 1.2521 1.2521 1.5303 1.5303 1.6196 1.6196 2.5604 2.5604 2.7448 2.7448 2.7654 2.7654 2.9785 2.9785 2.9908 2.9908 3.1023 3.1023 4.1310 4.1310 4.1900 4.1900 4.2621 4.2621 4.2983 4.2983 9.6759 9.6759 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 0.9893 0.9893 0.9740 0.9740 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.2023 ( 6558 PWs) bands (ev): -12.0926 -12.0926 -11.7133 -11.7133 -11.4262 -11.4262 -11.4075 -11.4075 -11.3288 -11.3288 -11.3163 -11.3163 -1.9913 -1.9913 -1.5432 -1.5432 -1.3142 -1.3142 -1.0111 -1.0111 -0.8629 -0.8629 -0.6161 -0.6161 -0.5765 -0.5765 -0.3171 -0.3171 -0.1638 -0.1638 -0.0191 -0.0191 0.2552 0.2552 0.5498 0.5498 0.7804 0.7804 0.9382 0.9382 1.0869 1.0869 1.3104 1.3104 1.5122 1.5122 1.6135 1.6135 2.5610 2.5610 2.7018 2.7018 2.8058 2.8058 2.9566 2.9566 2.9754 2.9754 3.1334 3.1334 4.1239 4.1239 4.2190 4.2190 4.2421 4.2421 4.2927 4.2927 9.7126 9.7126 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 0.9979 0.9979 0.9915 0.9915 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000 0.0674 ( 6588 PWs) bands (ev): -12.1264 -12.1264 -11.6232 -11.6232 -11.4747 -11.4747 -11.4481 -11.4481 -11.3369 -11.3369 -11.2739 -11.2739 -1.9290 -1.9290 -1.5825 -1.5825 -1.2345 -1.2345 -1.0108 -1.0108 -0.9158 -0.9158 -0.6800 -0.6800 -0.5641 -0.5641 -0.4546 -0.4546 -0.0364 -0.0364 0.0235 0.0235 0.3234 0.3234 0.6387 0.6387 0.7217 0.7217 0.9988 0.9988 1.0681 1.0681 1.2504 1.2504 1.3705 1.3705 1.4817 1.4817 2.6514 2.6514 2.7599 2.7599 2.8064 2.8064 2.9284 2.9284 3.0047 3.0047 3.0614 3.0614 4.1093 4.1093 4.1951 4.1951 4.2501 4.2501 4.3433 4.3433 9.8990 9.8990 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 0.9997 0.9997 0.9312 0.9312 0.1732 0.1732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000 0.3371 ( 6578 PWs) bands (ev): -12.0441 -12.0441 -11.6668 -11.6668 -11.4833 -11.4833 -11.4683 -11.4683 -11.3742 -11.3742 -11.2655 -11.2655 -1.9302 -1.9302 -1.4782 -1.4782 -1.1576 -1.1576 -1.0114 -1.0114 -0.9310 -0.9310 -0.6595 -0.6595 -0.4634 -0.4634 -0.2555 -0.2555 -0.0883 -0.0883 0.1016 0.1016 0.3140 0.3140 0.3511 0.3511 0.5901 0.5901 0.8752 0.8752 0.9133 0.9133 1.2458 1.2458 1.4364 1.4364 1.5872 1.5872 2.5702 2.5702 2.7268 2.7268 2.8211 2.8211 2.9858 2.9858 3.0022 3.0022 3.1013 3.1013 4.0862 4.0862 4.1737 4.1737 4.2589 4.2589 4.2960 4.2960 9.8859 9.8861 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 0.9819 0.9819 0.9421 0.9421 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.7416 ( 6600 PWs) bands (ev): -11.9083 -11.9083 -11.7856 -11.7856 -11.5339 -11.5339 -11.4352 -11.4352 -11.3825 -11.3825 -11.2705 -11.2705 -1.7602 -1.7602 -1.4920 -1.4920 -1.1575 -1.1575 -1.0307 -1.0307 -0.9637 -0.9637 -0.7162 -0.7162 -0.4614 -0.4614 -0.3619 -0.3619 -0.2615 -0.2615 0.1521 0.1521 0.3878 0.3878 0.4768 0.4768 0.7442 0.7442 0.7896 0.7896 1.0411 1.0411 1.2422 1.2422 1.3938 1.3938 1.4070 1.4070 2.6288 2.6288 2.7341 2.7341 2.8289 2.8289 2.9534 2.9534 3.0168 3.0168 3.0924 3.0924 4.0543 4.0543 4.2014 4.2014 4.2517 4.2517 4.3499 4.3499 9.9091 9.9092 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 0.9983 0.9983 0.8478 0.8478 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3000-0.4719 ( 6566 PWs) bands (ev): -11.9639 -11.9639 -11.7881 -11.7881 -11.4978 -11.4978 -11.3966 -11.3966 -11.3550 -11.3550 -11.3039 -11.3039 -1.8562 -1.8562 -1.4744 -1.4744 -1.2427 -1.2427 -1.0800 -1.0800 -0.8488 -0.8488 -0.7416 -0.7416 -0.5157 -0.5157 -0.4039 -0.4039 -0.2768 -0.2768 0.0678 0.0678 0.3598 0.3598 0.6389 0.6389 0.7604 0.7604 0.9318 0.9318 1.1354 1.1354 1.2636 1.2636 1.3728 1.3728 1.4428 1.4428 2.6164 2.6164 2.7256 2.7256 2.8308 2.8308 2.9537 2.9537 3.0110 3.0110 3.0792 3.0792 4.1196 4.1196 4.1897 4.1897 4.2442 4.2442 4.3466 4.3466 9.6804 9.6805 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 0.9983 0.9983 0.8953 0.8953 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.3034 ( 6588 PWs) bands (ev): -12.1286 -12.1286 -11.6152 -11.6152 -11.4745 -11.4745 -11.4468 -11.4468 -11.3444 -11.3444 -11.2741 -11.2741 -1.8846 -1.8846 -1.5788 -1.5788 -1.2572 -1.2572 -1.1404 -1.1404 -0.9178 -0.9178 -0.5685 -0.5685 -0.4985 -0.4985 -0.4401 -0.4401 -0.0925 -0.0925 0.0651 0.0651 0.2491 0.2491 0.4715 0.4715 0.8308 0.8308 0.9296 0.9296 1.1416 1.1416 1.1760 1.1760 1.4336 1.4336 1.5904 1.5904 2.6491 2.6491 2.6771 2.6771 2.8230 2.8230 2.9553 2.9553 3.0325 3.0325 3.0736 3.0736 4.1253 4.1253 4.1778 4.1778 4.2343 4.2343 4.3187 4.3187 9.9189 9.9189 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 0.9980 0.9980 0.6365 0.6365 0.0790 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.0337 ( 6585 PWs) bands (ev): -12.2384 -12.2384 -11.5567 -11.5567 -11.5058 -11.5058 -11.4059 -11.4059 -11.2894 -11.2894 -11.2575 -11.2575 -2.0020 -2.0020 -1.5188 -1.5188 -1.1789 -1.1789 -1.0376 -1.0376 -0.8736 -0.8736 -0.7655 -0.7655 -0.5309 -0.5309 -0.4641 -0.4641 -0.3847 -0.3847 0.0733 0.0733 0.3978 0.3978 0.4712 0.4712 0.8113 0.8113 1.0174 1.0174 1.1268 1.1268 1.2602 1.2602 1.4570 1.4570 1.5671 1.5671 2.6364 2.6364 2.7557 2.7557 2.7909 2.7909 2.9358 2.9358 2.9879 2.9879 3.0626 3.0626 4.1108 4.1108 4.1796 4.1796 4.2579 4.2579 4.3475 4.3475 9.7213 9.7214 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 0.9995 0.9995 0.9790 0.9790 0.1615 0.1615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500 0.2360 ( 6594 PWs) bands (ev): -12.2072 -12.2072 -11.5958 -11.5958 -11.4776 -11.4776 -11.4408 -11.4408 -11.2880 -11.2880 -11.2540 -11.2540 -2.0039 -2.0039 -1.4070 -1.4070 -1.1415 -1.1415 -0.9872 -0.9872 -0.9096 -0.9096 -0.7000 -0.7000 -0.5981 -0.5981 -0.4048 -0.4048 -0.3825 -0.3825 0.1971 0.1971 0.2788 0.2788 0.4188 0.4188 0.7116 0.7116 0.9610 0.9610 1.0953 1.0953 1.3131 1.3131 1.3634 1.3634 1.5135 1.5135 2.6331 2.6331 2.7673 2.7673 2.8103 2.8103 2.9532 2.9532 3.0197 3.0197 3.0299 3.0299 4.1076 4.1076 4.1498 4.1498 4.2435 4.2435 4.3474 4.3474 9.8417 9.8418 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 0.9983 0.9983 0.8179 0.8179 0.6800 0.6800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.8427 ( 6583 PWs) bands (ev): -12.0524 -12.0524 -11.6368 -11.6368 -11.5536 -11.5536 -11.4870 -11.4870 -11.3040 -11.3040 -11.2655 -11.2655 -1.8875 -1.8875 -1.3886 -1.3886 -1.1940 -1.1940 -0.9687 -0.9687 -0.9121 -0.9121 -0.6600 -0.6600 -0.5860 -0.5860 -0.4662 -0.4662 -0.0954 -0.0954 0.0897 0.0897 0.3710 0.3710 0.4510 0.4510 0.6865 0.6865 0.8362 0.8362 1.1365 1.1365 1.1729 1.1729 1.3507 1.3507 1.3960 1.3960 2.6473 2.6473 2.7129 2.7129 2.8157 2.8157 2.9629 2.9629 3.0540 3.0540 3.1020 3.1020 4.0779 4.0779 4.1479 4.1479 4.2188 4.2188 4.3378 4.3378 9.8675 9.8675 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 0.9966 0.9966 0.2656 0.2656 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0500-0.5731 ( 6569 PWs) bands (ev): -11.9405 -11.9405 -11.7687 -11.7687 -11.5174 -11.5174 -11.4555 -11.4555 -11.3376 -11.3376 -11.2922 -11.2922 -1.7476 -1.7476 -1.5265 -1.5265 -1.1896 -1.1896 -1.1136 -1.1136 -0.9223 -0.9223 -0.6664 -0.6664 -0.5023 -0.5023 -0.3858 -0.3858 -0.2398 -0.2398 0.2050 0.2050 0.3417 0.3417 0.4015 0.4015 0.7721 0.7721 0.9121 0.9121 1.0820 1.0820 1.2040 1.2040 1.3936 1.3936 1.4628 1.4628 2.6243 2.6243 2.7187 2.7187 2.8096 2.8096 2.9533 2.9533 3.0310 3.0310 3.0996 3.0996 4.0864 4.0864 4.1602 4.1602 4.2701 4.2701 4.3506 4.3506 9.8137 9.8137 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 0.9983 0.9983 0.6619 0.6619 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.4045 ( 6578 PWs) bands (ev): -12.0440 -12.0440 -11.6668 -11.6668 -11.4833 -11.4833 -11.4683 -11.4683 -11.3742 -11.3742 -11.2655 -11.2655 -1.9302 -1.9302 -1.4782 -1.4782 -1.1576 -1.1576 -1.0114 -1.0114 -0.9310 -0.9310 -0.6596 -0.6596 -0.4634 -0.4634 -0.2555 -0.2555 -0.0883 -0.0883 0.1016 0.1016 0.3140 0.3140 0.3511 0.3511 0.5901 0.5901 0.8752 0.8752 0.9133 0.9133 1.2458 1.2458 1.4364 1.4364 1.5873 1.5873 2.5702 2.5702 2.7268 2.7268 2.8211 2.8211 2.9858 2.9858 3.0022 3.0022 3.1013 3.1013 4.0862 4.0862 4.1737 4.1737 4.2589 4.2589 4.2960 4.2960 9.8860 9.8860 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 0.9819 0.9819 0.9421 0.9421 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.1348 ( 6594 PWs) bands (ev): -12.2072 -12.2072 -11.5958 -11.5958 -11.4776 -11.4776 -11.4408 -11.4408 -11.2880 -11.2880 -11.2540 -11.2540 -2.0039 -2.0039 -1.4070 -1.4070 -1.1415 -1.1415 -0.9872 -0.9872 -0.9096 -0.9096 -0.7000 -0.7000 -0.5981 -0.5981 -0.4048 -0.4048 -0.3825 -0.3825 0.1971 0.1971 0.2788 0.2788 0.4188 0.4188 0.7116 0.7116 0.9610 0.9610 1.0953 1.0953 1.3131 1.3131 1.3634 1.3634 1.5135 1.5135 2.6331 2.6331 2.7673 2.7673 2.8103 2.8103 2.9532 2.9532 3.0197 3.0197 3.0299 3.0299 4.1076 4.1076 4.1498 4.1498 4.2435 4.2435 4.3474 4.3474 9.8417 9.8417 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 0.9983 0.9983 0.8179 0.8179 0.6800 0.6800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000 0.1348 ( 6603 PWs) bands (ev): -12.2532 -12.2532 -11.6710 -11.6710 -11.4046 -11.4046 -11.4017 -11.4017 -11.2577 -11.2577 -11.2570 -11.2570 -2.0465 -2.0465 -1.2393 -1.2393 -1.0290 -1.0290 -0.9970 -0.9970 -0.8727 -0.8727 -0.8285 -0.8285 -0.6877 -0.6877 -0.3986 -0.3986 -0.3901 -0.3901 0.1006 0.1006 0.2269 0.2269 0.2361 0.2361 0.5512 0.5512 0.9739 0.9739 1.2643 1.2643 1.2799 1.2799 1.5499 1.5499 1.6317 1.6317 2.6337 2.6337 2.7556 2.7556 2.7645 2.7645 2.9523 2.9523 2.9549 2.9549 3.0178 3.0178 4.0908 4.0908 4.0961 4.0961 4.3623 4.3623 4.3666 4.3666 9.6800 9.6801 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 0.9984 0.9984 0.9981 0.9981 0.8377 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.9439 ( 6603 PWs) bands (ev): -12.1645 -12.1645 -11.6485 -11.6485 -11.5043 -11.5043 -11.4309 -11.4309 -11.2654 -11.2654 -11.2591 -11.2591 -2.0163 -2.0163 -1.2471 -1.2471 -1.0332 -1.0332 -0.9717 -0.9717 -0.8582 -0.8582 -0.7868 -0.7868 -0.5728 -0.5728 -0.4840 -0.4840 -0.4080 -0.4080 0.1642 0.1642 0.3421 0.3421 0.4713 0.4713 0.5497 0.5497 0.9480 0.9480 1.1131 1.1131 1.2048 1.2048 1.3164 1.3164 1.4982 1.4982 2.6387 2.6387 2.7694 2.7694 2.7939 2.7939 2.9626 2.9626 3.0269 3.0269 3.0591 3.0591 4.0877 4.0877 4.1336 4.1336 4.2333 4.2333 4.3398 4.3398 9.7569 9.7569 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 0.9967 0.9967 0.7267 0.7267 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2000-0.6742 ( 6569 PWs) bands (ev): -11.9933 -11.9933 -11.7075 -11.7075 -11.5378 -11.5378 -11.4773 -11.4773 -11.3215 -11.3215 -11.2704 -11.2704 -1.9407 -1.9407 -1.3631 -1.3631 -1.0722 -1.0722 -1.0407 -1.0407 -0.8680 -0.8680 -0.6538 -0.6538 -0.5987 -0.5987 -0.3091 -0.3091 -0.1530 -0.1530 0.0957 0.0957 0.3610 0.3610 0.4526 0.4526 0.6250 0.6250 0.8399 0.8399 0.8591 0.8591 1.2128 1.2128 1.3765 1.3765 1.5595 1.5595 2.5716 2.5716 2.7327 2.7327 2.7880 2.7880 2.9836 2.9836 3.0460 3.0460 3.1213 3.1213 4.0601 4.0601 4.1805 4.1805 4.2275 4.2275 4.3083 4.3083 9.7732 9.7732 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 0.9846 0.9846 0.3936 0.3936 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.0000 ( 6600 PWs) bands (ev): -11.9083 -11.9083 -11.7856 -11.7856 -11.5339 -11.5339 -11.4352 -11.4352 -11.3825 -11.3825 -11.2705 -11.2705 -1.7602 -1.7602 -1.4920 -1.4920 -1.1575 -1.1575 -1.0307 -1.0307 -0.9637 -0.9637 -0.7162 -0.7162 -0.4614 -0.4614 -0.3619 -0.3619 -0.2615 -0.2615 0.1521 0.1521 0.3878 0.3878 0.4768 0.4768 0.7442 0.7442 0.7896 0.7896 1.0411 1.0411 1.2422 1.2422 1.3937 1.3937 1.4070 1.4070 2.6288 2.6288 2.7341 2.7341 2.8289 2.8289 2.9534 2.9534 3.0168 3.0168 3.0924 3.0924 4.0543 4.0543 4.2014 4.2014 4.2517 4.2517 4.3499 4.3499 9.9091 9.9092 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 0.9983 0.9983 0.8478 0.8478 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000 0.2697 ( 6583 PWs) bands (ev): -12.0504 -12.0504 -11.6417 -11.6417 -11.5586 -11.5586 -11.4815 -11.4815 -11.3016 -11.3016 -11.2654 -11.2654 -1.9169 -1.9169 -1.3976 -1.3976 -1.1138 -1.1138 -0.9962 -0.9962 -0.8358 -0.8358 -0.7484 -0.7484 -0.6093 -0.6093 -0.4549 -0.4549 -0.0855 -0.0855 0.0519 0.0519 0.3969 0.3969 0.5186 0.5186 0.6690 0.6690 0.8746 0.8746 1.0941 1.0941 1.1961 1.1961 1.3107 1.3107 1.3614 1.3614 2.6459 2.6459 2.7515 2.7515 2.7995 2.7995 2.9789 2.9789 3.0436 3.0436 3.0732 3.0732 4.0945 4.0945 4.1503 4.1503 4.2324 4.2324 4.3233 4.3233 9.8407 9.8408 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 0.9890 0.9890 0.4379 0.4379 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000 0.5394 ( 6603 PWs) bands (ev): -12.1645 -12.1645 -11.6485 -11.6485 -11.5043 -11.5043 -11.4309 -11.4309 -11.2653 -11.2653 -11.2591 -11.2591 -2.0163 -2.0163 -1.2471 -1.2471 -1.0332 -1.0332 -0.9718 -0.9718 -0.8582 -0.8582 -0.7868 -0.7868 -0.5728 -0.5728 -0.4840 -0.4840 -0.4080 -0.4080 0.1642 0.1642 0.3421 0.3421 0.4713 0.4713 0.5497 0.5497 0.9480 0.9480 1.1131 1.1131 1.2048 1.2048 1.3164 1.3164 1.4982 1.4982 2.6387 2.6387 2.7694 2.7694 2.7939 2.7939 2.9626 2.9626 3.0269 3.0269 3.0591 3.0591 4.0877 4.0877 4.1336 4.1336 4.2333 4.2333 4.3398 4.3398 9.7569 9.7569 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 0.9967 0.9967 0.7267 0.7267 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.5394 ( 6603 PWs) bands (ev): -12.1645 -12.1645 -11.6485 -11.6485 -11.5043 -11.5043 -11.4309 -11.4309 -11.2653 -11.2653 -11.2591 -11.2591 -2.0163 -2.0163 -1.2471 -1.2471 -1.0332 -1.0332 -0.9718 -0.9718 -0.8582 -0.8582 -0.7868 -0.7868 -0.5728 -0.5728 -0.4840 -0.4840 -0.4080 -0.4080 0.1642 0.1642 0.3421 0.3421 0.4713 0.4713 0.5497 0.5497 0.9480 0.9480 1.1131 1.1131 1.2048 1.2048 1.3164 1.3164 1.4982 1.4982 2.6387 2.6387 2.7694 2.7694 2.7939 2.7939 2.9626 2.9626 3.0269 3.0269 3.0591 3.0591 4.0877 4.0877 4.1336 4.1336 4.2333 4.2333 4.3398 4.3398 9.7569 9.7569 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 0.9967 0.9967 0.7267 0.7267 0.1990 0.1990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.8000-0.2697 ( 6583 PWs) bands (ev): -12.0524 -12.0524 -11.6368 -11.6368 -11.5536 -11.5536 -11.4870 -11.4870 -11.3040 -11.3040 -11.2655 -11.2655 -1.8875 -1.8875 -1.3886 -1.3886 -1.1939 -1.1939 -0.9687 -0.9687 -0.9121 -0.9121 -0.6601 -0.6601 -0.5860 -0.5860 -0.4662 -0.4662 -0.0954 -0.0954 0.0897 0.0897 0.3710 0.3710 0.4510 0.4510 0.6865 0.6865 0.8362 0.8362 1.1365 1.1365 1.1729 1.1729 1.3507 1.3507 1.3960 1.3960 2.6473 2.6473 2.7129 2.7129 2.8157 2.8157 2.9629 2.9629 3.0540 3.0540 3.1020 3.1020 4.0779 4.0779 4.1479 4.1479 4.2188 4.2188 4.3378 4.3378 9.8675 9.8677 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 0.9966 0.9966 0.2657 0.2657 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500-0.1011 ( 6566 PWs) bands (ev): -11.9657 -11.9657 -11.7867 -11.7867 -11.4932 -11.4932 -11.3906 -11.3906 -11.3647 -11.3647 -11.3043 -11.3043 -1.8049 -1.8049 -1.5343 -1.5343 -1.2807 -1.2807 -1.0314 -1.0314 -0.8779 -0.8779 -0.7143 -0.7143 -0.5155 -0.5155 -0.3875 -0.3875 -0.2963 -0.2963 0.0741 0.0741 0.3352 0.3352 0.6665 0.6665 0.7780 0.7780 0.8949 0.8949 1.0929 1.0929 1.2597 1.2597 1.4208 1.4208 1.4677 1.4677 2.6170 2.6170 2.7378 2.7378 2.7857 2.7857 2.9521 2.9521 3.0139 3.0139 3.1033 3.1033 4.0783 4.0783 4.2238 4.2238 4.2593 4.2593 4.3338 4.3338 9.7347 9.7347 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 0.9985 0.9985 0.8733 0.8733 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500 0.1685 ( 6569 PWs) bands (ev): -11.9355 -11.9355 -11.7752 -11.7752 -11.5190 -11.5190 -11.4561 -11.4561 -11.3391 -11.3391 -11.2869 -11.2869 -1.8245 -1.8245 -1.4562 -1.4562 -1.1473 -1.1473 -1.0721 -1.0721 -0.9382 -0.9382 -0.7147 -0.7147 -0.5290 -0.5290 -0.3927 -0.3927 -0.2689 -0.2689 0.1560 0.1560 0.3887 0.3887 0.6381 0.6381 0.7191 0.7191 0.8129 0.8129 1.0926 1.0926 1.2209 1.2209 1.3550 1.3550 1.4147 1.4147 2.6231 2.6231 2.7662 2.7662 2.7981 2.7981 2.9690 2.9690 3.0269 3.0269 3.0629 3.0629 4.1183 4.1183 4.1366 4.1366 4.2841 4.2841 4.3443 4.3443 9.7334 9.7335 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 0.9947 0.9947 0.7255 0.7255 0.1579 0.1579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500 0.4382 ( 6569 PWs) bands (ev): -11.9933 -11.9933 -11.7074 -11.7074 -11.5378 -11.5378 -11.4773 -11.4773 -11.3215 -11.3215 -11.2704 -11.2704 -1.9407 -1.9407 -1.3631 -1.3631 -1.0722 -1.0722 -1.0407 -1.0407 -0.8680 -0.8680 -0.6538 -0.6538 -0.5987 -0.5987 -0.3091 -0.3091 -0.1530 -0.1530 0.0957 0.0957 0.3610 0.3610 0.4526 0.4526 0.6250 0.6250 0.8399 0.8399 0.8591 0.8591 1.2128 1.2128 1.3765 1.3765 1.5595 1.5595 2.5716 2.5716 2.7327 2.7327 2.7880 2.7880 2.9836 2.9836 3.0460 3.0460 3.1213 3.1213 4.0601 4.0601 4.1805 4.1805 4.2275 4.2275 4.3083 4.3083 9.7732 9.7732 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 0.9846 0.9846 0.3936 0.3936 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500-0.6405 ( 6583 PWs) bands (ev): -12.0504 -12.0504 -11.6417 -11.6417 -11.5585 -11.5585 -11.4815 -11.4815 -11.3016 -11.3016 -11.2654 -11.2654 -1.9169 -1.9169 -1.3976 -1.3976 -1.1138 -1.1138 -0.9962 -0.9962 -0.8358 -0.8358 -0.7484 -0.7484 -0.6093 -0.6093 -0.4549 -0.4549 -0.0855 -0.0855 0.0519 0.0519 0.3969 0.3969 0.5186 0.5186 0.6690 0.6690 0.8746 0.8746 1.0941 1.0941 1.1961 1.1961 1.3107 1.3107 1.3614 1.3614 2.6459 2.6459 2.7515 2.7515 2.7995 2.7995 2.9789 2.9789 3.0436 3.0436 3.0732 3.0732 4.0945 4.0945 4.1503 4.1503 4.2324 4.2324 4.3233 4.3233 9.8407 9.8407 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 0.9890 0.9890 0.4379 0.4379 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5500-0.3708 ( 6567 PWs) bands (ev): -12.0317 -12.0317 -11.7307 -11.7307 -11.4937 -11.4937 -11.4449 -11.4449 -11.3044 -11.3044 -11.2917 -11.2917 -1.9760 -1.9760 -1.4013 -1.4013 -1.2475 -1.2475 -0.9286 -0.9286 -0.8104 -0.8104 -0.7674 -0.7674 -0.5844 -0.5844 -0.3273 -0.3273 -0.1830 -0.1830 -0.0389 -0.0389 0.3364 0.3364 0.5917 0.5917 0.7091 0.7091 0.9074 0.9074 1.0002 1.0002 1.2226 1.2226 1.4270 1.4270 1.5658 1.5658 2.5667 2.5667 2.7278 2.7278 2.7706 2.7706 2.9682 2.9682 3.0314 3.0314 3.1399 3.1399 4.1278 4.1278 4.1534 4.1534 4.2491 4.2491 4.2820 4.2820 9.6410 9.6410 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 0.9950 0.9950 0.6551 0.6551 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0402 ev ! total energy = -330.39846687 Ry Harris-Foulkes estimate = -330.39846688 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.46489340 Ry hartree contribution = 75.98591596 Ry xc contribution = -125.95027853 Ry ewald contribution = -196.96788952 Ry smearing contrib. (-TS) = -0.00132139 Ry convergence has been achieved in 11 iterations Writing output data file FeCl3.save init_run : 5.84s CPU 5.98s WALL ( 1 calls) electrons : 197.78s CPU 201.55s WALL ( 1 calls) Called by init_run: wfcinit : 5.49s CPU 5.57s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 165.34s CPU 168.77s WALL ( 12 calls) sum_band : 30.88s CPU 31.08s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.50s CPU 1.53s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.80s WALL ( 1575 calls) cegterg : 154.31s CPU 155.63s WALL ( 756 calls) Called by sum_band: sum_band:bec : 6.72s CPU 6.74s WALL ( 756 calls) addusdens : 0.81s CPU 0.83s WALL ( 12 calls) Called by *egterg: h_psi : 111.48s CPU 112.40s WALL ( 3102 calls) s_psi : 11.23s CPU 11.18s WALL ( 3102 calls) g_psi : 0.20s CPU 0.18s WALL ( 2283 calls) cdiaghg : 23.13s CPU 23.36s WALL ( 2976 calls) cegterg:over : 4.26s CPU 4.41s WALL ( 2283 calls) cegterg:upda : 3.44s CPU 3.62s WALL ( 2283 calls) cegterg:last : 1.28s CPU 1.30s WALL ( 756 calls) cdiaghg:chol : 1.30s CPU 1.38s WALL ( 2976 calls) cdiaghg:inve : 0.88s CPU 0.85s WALL ( 2976 calls) cdiaghg:para : 1.48s CPU 1.47s WALL ( 5952 calls) Called by h_psi: h_psi:vloc : 93.34s CPU 94.24s WALL ( 3102 calls) h_psi:vnl : 17.82s CPU 17.82s WALL ( 3102 calls) add_vuspsi : 10.01s CPU 9.97s WALL ( 3102 calls) General routines calbec : 10.76s CPU 10.84s WALL ( 3858 calls) fft : 0.14s CPU 0.14s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 105.78s CPU 106.73s WALL ( 639840 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 33.43s CPU 33.69s WALL ( 640302 calls) PWSCF : 3m30.26s CPU 3m38.34s WALL This run was terminated on: 17: 2:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=