Program PWSCF v.5.1.1 starts on 23Jul2015 at 11:59: 1 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 20 6 2923 1288 242 Max 36 21 7 2933 1309 257 Sum 1687 997 329 140599 62259 12091 bravais-lattice index = 14 lattice parameter (alat) = 12.9310 a.u. unit-cell volume = 1428.9517 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.930953 celldm(2)= 1.000000 celldm(3)= 1.677596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.919133 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.919133 0.393948 0.000000 ) a(3) = ( 0.000000 0.000000 1.677596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 2.333135 -0.000000 ) b(2) = ( 0.000000 2.538409 -0.000000 ) b(3) = ( 0.000000 0.000000 0.596091 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 122 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1986970), wk = 0.0082305 k( 3) = ( 0.0000000 0.2820454 -0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.2820454 0.1986970), wk = 0.0082305 k( 5) = ( 0.0000000 0.5640908 -0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.5640908 0.1986970), wk = 0.0082305 k( 7) = ( 0.0000000 0.8461362 -0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.8461362 0.1986970), wk = 0.0082305 k( 9) = ( 0.0000000 1.1281816 -0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 1.1281816 0.1986970), wk = 0.0082305 k( 11) = ( 0.1111111 0.2592372 -0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 0.2592372 0.1986970), wk = 0.0082305 k( 13) = ( 0.1111111 0.5412826 -0.0000000), wk = 0.0082305 k( 14) = ( 0.1111111 0.5412826 0.1986970), wk = 0.0082305 k( 15) = ( 0.1111111 0.8233280 -0.0000000), wk = 0.0082305 k( 16) = ( 0.1111111 0.8233280 0.1986970), wk = 0.0082305 k( 17) = ( 0.1111111 1.1053734 -0.0000000), wk = 0.0082305 k( 18) = ( 0.1111111 1.1053734 0.1986970), wk = 0.0082305 k( 19) = ( 0.1111111 1.3874188 -0.0000000), wk = 0.0082305 k( 20) = ( 0.1111111 1.3874188 0.1986970), wk = 0.0082305 k( 21) = ( 0.1111111 -0.8689444 0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 -0.8689444 0.1986970), wk = 0.0082305 k( 23) = ( 0.1111111 -0.5868990 0.0000000), wk = 0.0082305 k( 24) = ( 0.1111111 -0.5868990 0.1986970), wk = 0.0082305 k( 25) = ( 0.1111111 -0.3048536 0.0000000), wk = 0.0082305 k( 26) = ( 0.1111111 -0.3048536 0.1986970), wk = 0.0082305 k( 27) = ( 0.1111111 -0.0228082 0.0000000), wk = 0.0082305 k( 28) = ( 0.1111111 -0.0228082 0.1986970), wk = 0.0082305 k( 29) = ( 0.2222222 0.5184744 -0.0000000), wk = 0.0082305 k( 30) = ( 0.2222222 0.5184744 0.1986970), wk = 0.0082305 k( 31) = ( 0.2222222 0.8005198 -0.0000000), wk = 0.0082305 k( 32) = ( 0.2222222 0.8005198 0.1986970), wk = 0.0082305 k( 33) = ( 0.2222222 1.0825652 -0.0000000), wk = 0.0082305 k( 34) = ( 0.2222222 1.0825652 0.1986970), wk = 0.0082305 k( 35) = ( 0.2222222 1.3646106 -0.0000000), wk = 0.0082305 k( 36) = ( 0.2222222 1.3646106 0.1986970), wk = 0.0082305 k( 37) = ( 0.2222222 1.6466560 -0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 1.6466560 0.1986970), wk = 0.0082305 k( 39) = ( 0.2222222 -0.6097072 0.0000000), wk = 0.0082305 k( 40) = ( 0.2222222 -0.6097072 0.1986970), wk = 0.0082305 k( 41) = ( 0.2222222 -0.3276618 0.0000000), wk = 0.0082305 k( 42) = ( 0.2222222 -0.3276618 0.1986970), wk = 0.0082305 k( 43) = ( 0.2222222 -0.0456164 -0.0000000), wk = 0.0082305 k( 44) = ( 0.2222222 -0.0456164 0.1986970), wk = 0.0082305 k( 45) = ( 0.2222222 0.2364290 -0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 0.2364290 0.1986970), wk = 0.0082305 k( 47) = ( 0.3333333 0.7777116 -0.0000000), wk = 0.0082305 k( 48) = ( 0.3333333 0.7777116 0.1986970), wk = 0.0082305 k( 49) = ( 0.3333333 1.0597570 -0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 1.0597570 0.1986970), wk = 0.0082305 k( 51) = ( 0.3333333 1.3418024 -0.0000000), wk = 0.0082305 k( 52) = ( 0.3333333 1.3418024 0.1986970), wk = 0.0082305 k( 53) = ( 0.3333333 1.6238478 -0.0000000), wk = 0.0082305 k( 54) = ( 0.3333333 1.6238478 0.1986970), wk = 0.0082305 k( 55) = ( 0.3333333 1.9058932 -0.0000000), wk = 0.0082305 k( 56) = ( 0.3333333 1.9058932 0.1986970), wk = 0.0082305 k( 57) = ( 0.3333333 -0.3504700 0.0000000), wk = 0.0082305 k( 58) = ( 0.3333333 -0.3504700 0.1986970), wk = 0.0082305 k( 59) = ( 0.3333333 -0.0684246 0.0000000), wk = 0.0082305 k( 60) = ( 0.3333333 -0.0684246 0.1986970), wk = 0.0082305 k( 61) = ( 0.3333333 0.2136208 -0.0000000), wk = 0.0082305 k( 62) = ( 0.3333333 0.2136208 0.1986970), wk = 0.0082305 k( 63) = ( 0.3333333 0.4956662 -0.0000000), wk = 0.0082305 k( 64) = ( 0.3333333 0.4956662 0.1986970), wk = 0.0082305 k( 65) = ( 0.4444444 1.0369488 -0.0000000), wk = 0.0082305 k( 66) = ( 0.4444444 1.0369488 0.1986970), wk = 0.0082305 k( 67) = ( 0.4444444 1.3189942 -0.0000000), wk = 0.0082305 k( 68) = ( 0.4444444 1.3189942 0.1986970), wk = 0.0082305 k( 69) = ( 0.4444444 1.6010396 -0.0000000), wk = 0.0082305 k( 70) = ( 0.4444444 1.6010396 0.1986970), wk = 0.0082305 k( 71) = ( 0.4444444 1.8830850 -0.0000000), wk = 0.0082305 k( 72) = ( 0.4444444 1.8830850 0.1986970), wk = 0.0082305 k( 73) = ( 0.4444444 2.1651304 -0.0000000), wk = 0.0082305 k( 74) = ( 0.4444444 2.1651304 0.1986970), wk = 0.0082305 k( 75) = ( 0.4444444 -0.0912328 -0.0000000), wk = 0.0082305 k( 76) = ( 0.4444444 -0.0912328 0.1986970), wk = 0.0082305 k( 77) = ( 0.4444444 0.1908126 -0.0000000), wk = 0.0082305 k( 78) = ( 0.4444444 0.1908126 0.1986970), wk = 0.0082305 k( 79) = ( 0.4444444 0.4728580 -0.0000000), wk = 0.0082305 k( 80) = ( 0.4444444 0.4728580 0.1986970), wk = 0.0082305 k( 81) = ( 0.4444444 0.7549034 -0.0000000), wk = 0.0082305 k( 82) = ( 0.4444444 0.7549034 0.1986970), wk = 0.0082305 k( 83) = ( 0.0000000 -0.2820454 0.1986970), wk = 0.0082305 k( 84) = ( 0.0000000 -0.5640908 0.1986970), wk = 0.0082305 k( 85) = ( 0.0000000 -0.8461362 0.1986970), wk = 0.0082305 k( 86) = ( 0.0000000 -1.1281816 0.1986970), wk = 0.0082305 k( 87) = ( -0.1111111 -0.2592372 0.1986970), wk = 0.0082305 k( 88) = ( -0.1111111 -0.5412826 0.1986970), wk = 0.0082305 k( 89) = ( -0.1111111 -0.8233280 0.1986970), wk = 0.0082305 k( 90) = ( -0.1111111 -1.1053734 0.1986970), wk = 0.0082305 k( 91) = ( -0.1111111 -1.3874188 0.1986970), wk = 0.0082305 k( 92) = ( -0.1111111 0.8689444 0.1986970), wk = 0.0082305 k( 93) = ( -0.1111111 0.5868990 0.1986970), wk = 0.0082305 k( 94) = ( -0.1111111 0.3048536 0.1986970), wk = 0.0082305 k( 95) = ( -0.1111111 0.0228082 0.1986970), wk = 0.0082305 k( 96) = ( -0.2222222 -0.5184744 0.1986970), wk = 0.0082305 k( 97) = ( -0.2222222 -0.8005198 0.1986970), wk = 0.0082305 k( 98) = ( -0.2222222 -1.0825652 0.1986970), wk = 0.0082305 k( 99) = ( -0.2222222 -1.3646106 0.1986970), wk = 0.0082305 k( 100) = ( -0.2222222 -1.6466560 0.1986970), wk = 0.0082305 k( 101) = ( -0.2222222 0.6097072 0.1986970), wk = 0.0082305 k( 102) = ( -0.2222222 0.3276618 0.1986970), wk = 0.0082305 k( 103) = ( -0.2222222 0.0456164 0.1986970), wk = 0.0082305 k( 104) = ( -0.2222222 -0.2364290 0.1986970), wk = 0.0082305 k( 105) = ( -0.3333333 -0.7777116 0.1986970), wk = 0.0082305 k( 106) = ( -0.3333333 -1.0597570 0.1986970), wk = 0.0082305 k( 107) = ( -0.3333333 -1.3418024 0.1986970), wk = 0.0082305 k( 108) = ( -0.3333333 -1.6238478 0.1986970), wk = 0.0082305 k( 109) = ( -0.3333333 -1.9058932 0.1986970), wk = 0.0082305 k( 110) = ( -0.3333333 0.3504700 0.1986970), wk = 0.0082305 k( 111) = ( -0.3333333 0.0684246 0.1986970), wk = 0.0082305 k( 112) = ( -0.3333333 -0.2136208 0.1986970), wk = 0.0082305 k( 113) = ( -0.3333333 -0.4956662 0.1986970), wk = 0.0082305 k( 114) = ( -0.4444444 -1.0369488 0.1986970), wk = 0.0082305 k( 115) = ( -0.4444444 -1.3189942 0.1986970), wk = 0.0082305 k( 116) = ( -0.4444444 -1.6010396 0.1986970), wk = 0.0082305 k( 117) = ( -0.4444444 -1.8830850 0.1986970), wk = 0.0082305 k( 118) = ( -0.4444444 -2.1651304 0.1986970), wk = 0.0082305 k( 119) = ( -0.4444444 0.0912328 0.1986970), wk = 0.0082305 k( 120) = ( -0.4444444 -0.1908126 0.1986970), wk = 0.0082305 k( 121) = ( -0.4444444 -0.4728580 0.1986970), wk = 0.0082305 k( 122) = ( -0.4444444 -0.7549034 0.1986970), wk = 0.0082305 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0082305 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0082305 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0082305 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305 k( 11) = ( 0.1111111 -0.0000000 0.0000000), wk = 0.0082305 k( 12) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0082305 k( 13) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0082305 k( 14) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0082305 k( 15) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0082305 k( 16) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0082305 k( 17) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0082305 k( 18) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0082305 k( 19) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0082305 k( 20) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0082305 k( 21) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0082305 k( 22) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0082305 k( 23) = ( 0.1111111 -0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.1111111 -0.3333333 0.3333333), wk = 0.0082305 k( 25) = ( 0.1111111 -0.2222222 0.0000000), wk = 0.0082305 k( 26) = ( 0.1111111 -0.2222222 0.3333333), wk = 0.0082305 k( 27) = ( 0.1111111 -0.1111111 0.0000000), wk = 0.0082305 k( 28) = ( 0.1111111 -0.1111111 0.3333333), wk = 0.0082305 k( 29) = ( 0.2222222 -0.0000000 0.0000000), wk = 0.0082305 k( 30) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0082305 k( 31) = ( 0.2222222 0.1111111 0.0000000), wk = 0.0082305 k( 32) = ( 0.2222222 0.1111111 0.3333333), wk = 0.0082305 k( 33) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0082305 k( 34) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0082305 k( 35) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0082305 k( 36) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0082305 k( 37) = ( 0.2222222 0.4444444 0.0000000), wk = 0.0082305 k( 38) = ( 0.2222222 0.4444444 0.3333333), wk = 0.0082305 k( 39) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0082305 k( 40) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0082305 k( 41) = ( 0.2222222 -0.3333333 0.0000000), wk = 0.0082305 k( 42) = ( 0.2222222 -0.3333333 0.3333333), wk = 0.0082305 k( 43) = ( 0.2222222 -0.2222222 0.0000000), wk = 0.0082305 k( 44) = ( 0.2222222 -0.2222222 0.3333333), wk = 0.0082305 k( 45) = ( 0.2222222 -0.1111111 0.0000000), wk = 0.0082305 k( 46) = ( 0.2222222 -0.1111111 0.3333333), wk = 0.0082305 k( 47) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0082305 k( 48) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0082305 k( 49) = ( 0.3333333 0.1111111 0.0000000), wk = 0.0082305 k( 50) = ( 0.3333333 0.1111111 0.3333333), wk = 0.0082305 k( 51) = ( 0.3333333 0.2222222 0.0000000), wk = 0.0082305 k( 52) = ( 0.3333333 0.2222222 0.3333333), wk = 0.0082305 k( 53) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 54) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 55) = ( 0.3333333 0.4444444 0.0000000), wk = 0.0082305 k( 56) = ( 0.3333333 0.4444444 0.3333333), wk = 0.0082305 k( 57) = ( 0.3333333 -0.4444444 0.0000000), wk = 0.0082305 k( 58) = ( 0.3333333 -0.4444444 0.3333333), wk = 0.0082305 k( 59) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0082305 k( 60) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0082305 k( 61) = ( 0.3333333 -0.2222222 0.0000000), wk = 0.0082305 k( 62) = ( 0.3333333 -0.2222222 0.3333333), wk = 0.0082305 k( 63) = ( 0.3333333 -0.1111111 -0.0000000), wk = 0.0082305 k( 64) = ( 0.3333333 -0.1111111 0.3333333), wk = 0.0082305 k( 65) = ( 0.4444444 -0.0000000 0.0000000), wk = 0.0082305 k( 66) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0082305 k( 67) = ( 0.4444444 0.1111111 0.0000000), wk = 0.0082305 k( 68) = ( 0.4444444 0.1111111 0.3333333), wk = 0.0082305 k( 69) = ( 0.4444444 0.2222222 0.0000000), wk = 0.0082305 k( 70) = ( 0.4444444 0.2222222 0.3333333), wk = 0.0082305 k( 71) = ( 0.4444444 0.3333333 0.0000000), wk = 0.0082305 k( 72) = ( 0.4444444 0.3333333 0.3333333), wk = 0.0082305 k( 73) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0082305 k( 74) = ( 0.4444444 0.4444444 0.3333333), wk = 0.0082305 k( 75) = ( 0.4444444 -0.4444444 0.0000000), wk = 0.0082305 k( 76) = ( 0.4444444 -0.4444444 0.3333333), wk = 0.0082305 k( 77) = ( 0.4444444 -0.3333333 0.0000000), wk = 0.0082305 k( 78) = ( 0.4444444 -0.3333333 0.3333333), wk = 0.0082305 k( 79) = ( 0.4444444 -0.2222222 0.0000000), wk = 0.0082305 k( 80) = ( 0.4444444 -0.2222222 0.3333333), wk = 0.0082305 k( 81) = ( 0.4444444 -0.1111111 0.0000000), wk = 0.0082305 k( 82) = ( 0.4444444 -0.1111111 0.3333333), wk = 0.0082305 k( 83) = ( 0.0000000 -0.1111111 0.3333333), wk = 0.0082305 k( 84) = ( 0.0000000 -0.2222222 0.3333333), wk = 0.0082305 k( 85) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0082305 k( 86) = ( 0.0000000 -0.4444444 0.3333333), wk = 0.0082305 k( 87) = ( -0.1111111 0.0000000 0.3333333), wk = 0.0082305 k( 88) = ( -0.1111111 -0.1111111 0.3333333), wk = 0.0082305 k( 89) = ( -0.1111111 -0.2222222 0.3333333), wk = 0.0082305 k( 90) = ( -0.1111111 -0.3333333 0.3333333), wk = 0.0082305 k( 91) = ( -0.1111111 -0.4444444 0.3333333), wk = 0.0082305 k( 92) = ( -0.1111111 0.4444444 0.3333333), wk = 0.0082305 k( 93) = ( -0.1111111 0.3333333 0.3333333), wk = 0.0082305 k( 94) = ( -0.1111111 0.2222222 0.3333333), wk = 0.0082305 k( 95) = ( -0.1111111 0.1111111 0.3333333), wk = 0.0082305 k( 96) = ( -0.2222222 0.0000000 0.3333333), wk = 0.0082305 k( 97) = ( -0.2222222 -0.1111111 0.3333333), wk = 0.0082305 k( 98) = ( -0.2222222 -0.2222222 0.3333333), wk = 0.0082305 k( 99) = ( -0.2222222 -0.3333333 0.3333333), wk = 0.0082305 k( 100) = ( -0.2222222 -0.4444444 0.3333333), wk = 0.0082305 k( 101) = ( -0.2222222 0.4444444 0.3333333), wk = 0.0082305 k( 102) = ( -0.2222222 0.3333333 0.3333333), wk = 0.0082305 k( 103) = ( -0.2222222 0.2222222 0.3333333), wk = 0.0082305 k( 104) = ( -0.2222222 0.1111111 0.3333333), wk = 0.0082305 k( 105) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0082305 k( 106) = ( -0.3333333 -0.1111111 0.3333333), wk = 0.0082305 k( 107) = ( -0.3333333 -0.2222222 0.3333333), wk = 0.0082305 k( 108) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0082305 k( 109) = ( -0.3333333 -0.4444444 0.3333333), wk = 0.0082305 k( 110) = ( -0.3333333 0.4444444 0.3333333), wk = 0.0082305 k( 111) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0082305 k( 112) = ( -0.3333333 0.2222222 0.3333333), wk = 0.0082305 k( 113) = ( -0.3333333 0.1111111 0.3333333), wk = 0.0082305 k( 114) = ( -0.4444444 0.0000000 0.3333333), wk = 0.0082305 k( 115) = ( -0.4444444 -0.1111111 0.3333333), wk = 0.0082305 k( 116) = ( -0.4444444 -0.2222222 0.3333333), wk = 0.0082305 k( 117) = ( -0.4444444 -0.3333333 0.3333333), wk = 0.0082305 k( 118) = ( -0.4444444 -0.4444444 0.3333333), wk = 0.0082305 k( 119) = ( -0.4444444 0.4444444 0.3333333), wk = 0.0082305 k( 120) = ( -0.4444444 0.3333333 0.3333333), wk = 0.0082305 k( 121) = ( -0.4444444 0.2222222 0.3333333), wk = 0.0082305 k( 122) = ( -0.4444444 0.1111111 0.3333333), wk = 0.0082305 Dense grid: 140599 G-vectors FFT dimensions: ( 75, 75, 125) Smooth grid: 62259 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 366, 56) NL pseudopotentials 0.35 Mb ( 183, 124) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.02 Mb ( 2932) G-vector shells 0.01 Mb ( 1467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 366, 224) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 0.21 Mb ( 124, 2, 56) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99953, renormalised to 46.00000 negative rho (up, down): 6.996E-08 0.000E+00 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 54.7 secs per-process dynamical memory: 80.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 negative rho (up, down): 1.249E-07 0.000E+00 total cpu time spent up to now is 104.6 secs total energy = -371.53316965 Ry Harris-Foulkes estimate = -375.11904825 Ry estimated scf accuracy < 7.48621011 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 9.775E-08 0.000E+00 total cpu time spent up to now is 165.4 secs total energy = -374.10431462 Ry Harris-Foulkes estimate = -376.01635349 Ry estimated scf accuracy < 7.20045148 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.772E-07 0.000E+00 total cpu time spent up to now is 206.5 secs total energy = -374.23233726 Ry Harris-Foulkes estimate = -374.47675184 Ry estimated scf accuracy < 1.20289842 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.8 negative rho (up, down): 1.175E-06 0.000E+00 total cpu time spent up to now is 254.7 secs total energy = -374.40315716 Ry Harris-Foulkes estimate = -374.40748492 Ry estimated scf accuracy < 0.03140657 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 4.5 negative rho (up, down): 7.474E-06 0.000E+00 total cpu time spent up to now is 339.2 secs total energy = -374.44575406 Ry Harris-Foulkes estimate = -374.46077877 Ry estimated scf accuracy < 0.16526942 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-05, avg # of iterations = 1.0 negative rho (up, down): 1.352E-05 0.000E+00 total cpu time spent up to now is 380.5 secs total energy = -374.45118408 Ry Harris-Foulkes estimate = -374.45332088 Ry estimated scf accuracy < 0.01563329 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 2.0 negative rho (up, down): 2.450E-05 0.000E+00 total cpu time spent up to now is 425.7 secs total energy = -374.44419708 Ry Harris-Foulkes estimate = -374.45507786 Ry estimated scf accuracy < 0.04331919 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 1.0 negative rho (up, down): 2.606E-05 0.000E+00 total cpu time spent up to now is 466.8 secs total energy = -374.44948138 Ry Harris-Foulkes estimate = -374.45010471 Ry estimated scf accuracy < 0.00282601 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-06, avg # of iterations = 4.1 negative rho (up, down): 2.608E-05 0.000E+00 total cpu time spent up to now is 532.1 secs total energy = -374.45037334 Ry Harris-Foulkes estimate = -374.45041878 Ry estimated scf accuracy < 0.00037820 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-07, avg # of iterations = 1.4 negative rho (up, down): 3.071E-05 0.000E+00 total cpu time spent up to now is 574.6 secs total energy = -374.45032491 Ry Harris-Foulkes estimate = -374.45038105 Ry estimated scf accuracy < 0.00017171 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 3.0 negative rho (up, down): 3.078E-05 0.000E+00 total cpu time spent up to now is 638.9 secs total energy = -374.45037259 Ry Harris-Foulkes estimate = -374.45041217 Ry estimated scf accuracy < 0.00020848 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 1.0 negative rho (up, down): 3.111E-05 0.000E+00 total cpu time spent up to now is 679.8 secs total energy = -374.45034415 Ry Harris-Foulkes estimate = -374.45037746 Ry estimated scf accuracy < 0.00007116 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-07, avg # of iterations = 3.0 negative rho (up, down): 3.111E-05 0.000E+00 total cpu time spent up to now is 746.6 secs total energy = -374.45036859 Ry Harris-Foulkes estimate = -374.45037961 Ry estimated scf accuracy < 0.00003176 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.90E-08, avg # of iterations = 1.0 negative rho (up, down): 3.120E-05 0.000E+00 total cpu time spent up to now is 787.9 secs total energy = -374.45036936 Ry Harris-Foulkes estimate = -374.45037021 Ry estimated scf accuracy < 0.00000691 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 3.1 negative rho (up, down): 3.120E-05 0.000E+00 total cpu time spent up to now is 851.0 secs total energy = -374.45037155 Ry Harris-Foulkes estimate = -374.45037162 Ry estimated scf accuracy < 0.00000028 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-10, avg # of iterations = 1.5 negative rho (up, down): 3.118E-05 0.000E+00 total cpu time spent up to now is 893.4 secs total energy = -374.45037156 Ry Harris-Foulkes estimate = -374.45037156 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 3.0 negative rho (up, down): 3.119E-05 0.000E+00 total cpu time spent up to now is 948.5 secs total energy = -374.45037156 Ry Harris-Foulkes estimate = -374.45037157 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.22E-11, avg # of iterations = 1.1 negative rho (up, down): 3.120E-05 0.000E+00 total cpu time spent up to now is 989.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7777 PWs) bands (ev): -20.8521 -20.8521 -20.8127 -20.8127 -19.8878 -19.8878 -19.8336 -19.8336 -8.5817 -8.5817 -8.4239 -8.4239 -8.2503 -8.2503 -8.2378 -8.2378 -7.0380 -7.0380 -7.0188 -7.0188 -6.2320 -6.2320 -6.2229 -6.2229 -6.0842 -6.0842 -6.0758 -6.0758 -5.5325 -5.5325 -5.4489 -5.4489 -4.9055 -4.9055 -4.6931 -4.6931 -4.5725 -4.5725 -4.2809 -4.2809 -4.2782 -4.2782 -3.9785 -3.9785 -3.6583 -3.6583 -3.5672 -3.5672 -1.5636 -1.5636 -1.5617 -1.5617 1.5857 1.5857 2.2943 2.2943 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 0.1205 0.1205 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1987 ( 7778 PWs) bands (ev): -20.8427 -20.8427 -20.8230 -20.8230 -19.8739 -19.8739 -19.8468 -19.8468 -8.5424 -8.5424 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0333 -7.0333 -7.0238 -7.0238 -6.2300 -6.2300 -6.2254 -6.2254 -6.0826 -6.0826 -6.0783 -6.0783 -5.5121 -5.5121 -5.4703 -5.4703 -4.8838 -4.8838 -4.8079 -4.8079 -4.3722 -4.3722 -4.2851 -4.2851 -4.2681 -4.2681 -4.0911 -4.0911 -3.6349 -3.6349 -3.5894 -3.5894 -1.5631 -1.5631 -1.5622 -1.5622 1.7214 1.7214 2.0561 2.0561 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 0.0240 0.0240 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2820-0.0000 ( 7787 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4262 -8.4262 -8.3138 -8.3138 -8.2227 -8.2227 -8.1910 -8.1910 -6.9690 -6.9690 -6.9521 -6.9521 -6.4611 -6.4611 -6.4506 -6.4506 -6.3454 -6.3454 -6.3271 -6.3271 -5.1404 -5.1404 -5.0654 -5.0654 -5.0608 -5.0608 -4.9866 -4.9866 -4.4677 -4.4677 -4.3928 -4.3928 -4.2426 -4.2426 -3.9706 -3.9706 -3.6966 -3.6966 -3.6104 -3.6104 -1.9271 -1.9271 -1.8487 -1.8487 1.9194 1.9194 2.5786 2.5786 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 0.6962 0.6962 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2820 0.1987 ( 7782 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2043 -8.2043 -6.9648 -6.9648 -6.9564 -6.9564 -6.4584 -6.4584 -6.4531 -6.4531 -6.3413 -6.3413 -6.3322 -6.3322 -5.1231 -5.1231 -5.0842 -5.0842 -5.0495 -5.0495 -5.0126 -5.0126 -4.4316 -4.4316 -4.3997 -4.3997 -4.1824 -4.1824 -4.0418 -4.0418 -3.6743 -3.6743 -3.6312 -3.6312 -1.9097 -1.9097 -1.8706 -1.8706 2.0458 2.0458 2.3578 2.3578 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 0.3082 0.3082 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5641-0.0000 ( 7786 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1439 -8.1439 -7.9371 -7.9371 -7.7982 -7.7982 -7.0240 -7.0240 -7.0025 -7.0025 -6.8600 -6.8600 -6.8444 -6.8444 -6.7190 -6.7190 -6.7077 -6.7077 -5.3434 -5.3434 -5.3081 -5.3081 -4.6021 -4.6021 -4.5109 -4.5109 -4.4770 -4.4770 -4.4243 -4.4243 -4.3637 -4.3637 -4.2786 -4.2786 -3.8074 -3.8074 -3.7334 -3.7334 -2.4856 -2.4856 -2.1949 -2.1949 2.7727 2.7727 3.3171 3.3171 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 0.9999 0.9999 0.9717 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5641 0.1987 ( 7770 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8564 -6.8564 -6.8486 -6.8486 -6.7160 -6.7160 -6.7103 -6.7103 -5.3354 -5.3354 -5.3178 -5.3178 -4.5847 -4.5847 -4.5388 -4.5388 -4.4631 -4.4631 -4.4347 -4.4347 -4.3415 -4.3415 -4.2963 -4.2963 -3.7876 -3.7876 -3.7507 -3.7507 -2.4129 -2.4129 -2.2676 -2.2676 2.8784 2.8784 3.1387 3.1387 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 0.9995 0.9995 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8461-0.0000 ( 7758 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9484 -7.9484 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2325 -7.2325 -7.1962 -7.1962 -7.1155 -7.1155 -7.0236 -7.0236 -6.4863 -6.4863 -6.4795 -6.4795 -5.4486 -5.4486 -5.3994 -5.3994 -5.2967 -5.2967 -5.1714 -5.1714 -4.8846 -4.8846 -4.7082 -4.7082 -3.9660 -3.9660 -3.9133 -3.9133 -3.8896 -3.8896 -3.8417 -3.8417 -2.4226 -2.4226 -2.0852 -2.0852 3.9351 3.9351 4.3061 4.3061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8461 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2192 -7.2192 -7.2021 -7.2021 -7.0944 -7.0944 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4402 -5.4402 -5.4180 -5.4180 -5.2592 -5.2592 -5.1990 -5.1990 -4.8441 -4.8441 -4.7566 -4.7566 -3.9574 -3.9574 -3.9348 -3.9348 -3.8694 -3.8694 -3.8491 -3.8491 -2.3345 -2.3345 -2.1663 -2.1663 4.0122 4.0122 4.1937 4.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 1.1282-0.0000 ( 7762 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3597 -7.3597 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3018 -6.3018 -6.2952 -6.2952 -6.2502 -6.2502 -6.1546 -6.1546 -5.7266 -5.7266 -5.5778 -5.5778 -5.1322 -5.1322 -5.0819 -5.0819 -4.0936 -4.0936 -4.0441 -4.0441 -3.5343 -3.5343 -3.4910 -3.4910 -2.1570 -2.1570 -1.9062 -1.9062 4.9173 4.9173 5.0846 5.0846 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 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 1.1282 0.1987 ( 7767 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3154 -7.3154 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6875 -5.6875 -5.6128 -5.6128 -5.1221 -5.1221 -5.0972 -5.0972 -4.0819 -4.0819 -4.0572 -4.0572 -3.5228 -3.5228 -3.5012 -3.5012 -2.0930 -2.0930 -1.9677 -1.9677 4.9565 4.9565 5.0399 5.0399 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 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 = 0.1111 0.2592-0.0000 ( 7787 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4262 -8.4262 -8.3138 -8.3138 -8.2227 -8.2227 -8.1910 -8.1910 -6.9690 -6.9690 -6.9521 -6.9521 -6.4611 -6.4611 -6.4506 -6.4506 -6.3454 -6.3454 -6.3271 -6.3271 -5.1404 -5.1404 -5.0654 -5.0654 -5.0608 -5.0608 -4.9866 -4.9866 -4.4677 -4.4677 -4.3928 -4.3928 -4.2426 -4.2426 -3.9706 -3.9706 -3.6966 -3.6966 -3.6104 -3.6104 -1.9271 -1.9271 -1.8487 -1.8487 1.9194 1.9194 2.5786 2.5786 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 0.6962 0.6962 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2592 0.1987 ( 7782 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2043 -8.2043 -6.9648 -6.9648 -6.9564 -6.9564 -6.4584 -6.4584 -6.4531 -6.4531 -6.3413 -6.3413 -6.3322 -6.3322 -5.1231 -5.1231 -5.0842 -5.0842 -5.0495 -5.0495 -5.0126 -5.0126 -4.4316 -4.4316 -4.3997 -4.3997 -4.1824 -4.1824 -4.0418 -4.0418 -3.6743 -3.6743 -3.6312 -3.6312 -1.9097 -1.9097 -1.8706 -1.8706 2.0458 2.0458 2.3578 2.3578 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 0.3082 0.3082 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5413-0.0000 ( 7783 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1993 -8.1993 -8.1439 -8.1439 -7.9371 -7.9371 -7.7982 -7.7982 -7.0240 -7.0240 -7.0025 -7.0025 -6.8598 -6.8598 -6.8442 -6.8442 -6.7189 -6.7189 -6.7076 -6.7076 -5.3438 -5.3438 -5.3086 -5.3086 -4.6021 -4.6021 -4.5109 -4.5109 -4.4761 -4.4761 -4.4236 -4.4236 -4.3636 -4.3636 -4.2786 -4.2786 -3.8071 -3.8071 -3.7333 -3.7333 -2.4858 -2.4858 -2.1949 -2.1949 2.7381 2.7381 3.2969 3.2969 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 0.9999 0.9999 0.9714 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5413 0.1987 ( 7751 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8971 -7.8971 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8562 -6.8562 -6.8485 -6.8485 -6.7159 -6.7159 -6.7103 -6.7103 -5.3358 -5.3358 -5.3183 -5.3183 -4.5847 -4.5847 -4.5388 -4.5388 -4.4622 -4.4622 -4.4339 -4.4339 -4.3415 -4.3415 -4.2963 -4.2963 -3.7873 -3.7873 -3.7505 -3.7505 -2.4130 -2.4130 -2.2677 -2.2677 2.8459 2.8459 3.1125 3.1125 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 0.9994 0.9994 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8233-0.0000 ( 7748 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9484 -7.9484 -7.9290 -7.9290 -7.8621 -7.8621 -7.7987 -7.7987 -7.2324 -7.2324 -7.1961 -7.1961 -7.1154 -7.1154 -7.0235 -7.0235 -6.4863 -6.4863 -6.4795 -6.4795 -5.4490 -5.4490 -5.3999 -5.3999 -5.2967 -5.2967 -5.1714 -5.1714 -4.8847 -4.8847 -4.7082 -4.7082 -3.9657 -3.9657 -3.9128 -3.9128 -3.8888 -3.8888 -3.8410 -3.8410 -2.4227 -2.4227 -2.0851 -2.0851 3.9225 3.9225 4.3266 4.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.8233 0.1987 ( 7758 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2190 -7.2190 -7.2020 -7.2020 -7.0943 -7.0943 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4407 -5.4407 -5.4184 -5.4184 -5.2592 -5.2592 -5.1991 -5.1991 -4.8442 -4.8442 -4.7566 -4.7566 -3.9570 -3.9570 -3.9343 -3.9343 -3.8686 -3.8686 -3.8484 -3.8484 -2.3347 -2.3347 -2.1663 -2.1663 4.0052 4.0052 4.2020 4.2020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 1.1054-0.0000 ( 7770 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7674 -19.7674 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3597 -7.3597 -7.3205 -7.3205 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3019 -6.3019 -6.2952 -6.2952 -6.2502 -6.2502 -6.1546 -6.1546 -5.7268 -5.7268 -5.5780 -5.5780 -5.1324 -5.1324 -5.0820 -5.0820 -4.0935 -4.0935 -4.0440 -4.0440 -3.5339 -3.5339 -3.4907 -3.4907 -2.1571 -2.1571 -1.9062 -1.9062 5.0322 5.0322 5.1748 5.1748 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 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 = 0.1111 1.1054 0.1987 ( 7763 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3153 -7.3153 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2979 -6.2979 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6876 -5.6876 -5.6129 -5.6129 -5.1223 -5.1223 -5.0973 -5.0973 -4.0818 -4.0818 -4.0571 -4.0571 -3.5224 -3.5224 -3.5008 -3.5008 -2.0931 -2.0931 -1.9678 -1.9678 5.0667 5.0667 5.1382 5.1382 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 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 = 0.1111 1.3874-0.0000 ( 7758 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3598 -7.3598 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3018 -6.3018 -6.2952 -6.2952 -6.2503 -6.2503 -6.1546 -6.1546 -5.7265 -5.7265 -5.5777 -5.5777 -5.1321 -5.1321 -5.0818 -5.0818 -4.0938 -4.0938 -4.0442 -4.0442 -3.5348 -3.5348 -3.4914 -3.4914 -2.1570 -2.1570 -1.9062 -1.9062 4.8359 4.8359 5.0163 5.0163 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 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 = 0.1111 1.3874 0.1987 ( 7771 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3154 -7.3154 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6874 -5.6874 -5.6126 -5.6126 -5.1220 -5.1220 -5.0972 -5.0972 -4.0821 -4.0821 -4.0573 -4.0573 -3.5232 -3.5232 -3.5015 -3.5015 -2.0930 -2.0930 -1.9677 -1.9677 4.8773 4.8773 4.9672 4.9672 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 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 = 0.1111-0.8689 0.0000 ( 7752 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9483 -7.9483 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2326 -7.2326 -7.1964 -7.1964 -7.1156 -7.1156 -7.0236 -7.0236 -6.4864 -6.4864 -6.4796 -6.4796 -5.4479 -5.4479 -5.3986 -5.3986 -5.2967 -5.2967 -5.1714 -5.1714 -4.8845 -4.8845 -4.7082 -4.7082 -3.9666 -3.9666 -3.9140 -3.9140 -3.8907 -3.8907 -3.8429 -3.8429 -2.4223 -2.4223 -2.0851 -2.0851 3.9553 3.9553 4.2773 4.2773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.8689 0.1987 ( 7753 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2193 -7.2193 -7.2023 -7.2023 -7.0945 -7.0945 -7.0478 -7.0478 -6.4847 -6.4847 -6.4813 -6.4813 -5.4396 -5.4396 -5.4173 -5.4173 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9580 -3.9580 -3.9355 -3.9355 -3.8705 -3.8705 -3.8503 -3.8503 -2.3344 -2.3344 -2.1662 -2.1662 4.0235 4.0235 4.1817 4.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5869 0.0000 ( 7772 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9371 -7.9371 -7.7981 -7.7981 -7.0240 -7.0240 -7.0026 -7.0026 -6.8604 -6.8604 -6.8447 -6.8447 -6.7191 -6.7191 -6.7077 -6.7077 -5.3422 -5.3422 -5.3070 -5.3070 -4.6021 -4.6021 -4.5109 -4.5109 -4.4793 -4.4793 -4.4259 -4.4259 -4.3639 -4.3639 -4.2786 -4.2786 -3.8083 -3.8083 -3.7338 -3.7338 -2.4853 -2.4853 -2.1948 -2.1948 2.8733 2.8733 3.3743 3.3743 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 0.9999 0.9999 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.5869 0.1987 ( 7771 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0188 -7.0188 -7.0080 -7.0080 -6.8569 -6.8569 -6.8490 -6.8490 -6.7162 -6.7162 -6.7105 -6.7105 -5.3343 -5.3343 -5.3167 -5.3167 -4.5846 -4.5846 -4.5389 -4.5389 -4.4653 -4.4653 -4.4366 -4.4366 -4.3416 -4.3416 -4.2963 -4.2963 -3.7883 -3.7883 -3.7512 -3.7512 -2.4126 -2.4126 -2.2675 -2.2675 2.9725 2.9725 3.2135 3.2135 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 0.9995 0.9995 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3049 0.0000 ( 7794 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4262 -8.4262 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9692 -6.9692 -6.9522 -6.9522 -6.4616 -6.4616 -6.4508 -6.4508 -6.3454 -6.3454 -6.3270 -6.3270 -5.1419 -5.1419 -5.0659 -5.0659 -5.0618 -5.0618 -4.9861 -4.9861 -4.4676 -4.4676 -4.3927 -4.3927 -4.2426 -4.2426 -3.9706 -3.9706 -3.6976 -3.6976 -3.6108 -3.6108 -1.9270 -1.9270 -1.8487 -1.8487 2.0072 2.0072 2.6429 2.6429 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 0.7111 0.7111 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.3049 0.1987 ( 7780 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9650 -6.9650 -6.9565 -6.9565 -6.4588 -6.4588 -6.4534 -6.4534 -6.3412 -6.3412 -6.3321 -6.3321 -5.1245 -5.1245 -5.0856 -5.0856 -5.0494 -5.0494 -5.0123 -5.0123 -4.4315 -4.4315 -4.3996 -4.3996 -4.1823 -4.1823 -4.0418 -4.0418 -3.6751 -3.6751 -3.6318 -3.6318 -1.9095 -1.9095 -1.8705 -1.8705 2.1304 2.1304 2.4325 2.4325 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 0.3209 0.3209 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0228 0.0000 ( 7791 PWs) bands (ev): -20.8521 -20.8521 -20.8127 -20.8127 -19.8878 -19.8878 -19.8336 -19.8336 -8.5817 -8.5817 -8.4239 -8.4239 -8.2503 -8.2503 -8.2378 -8.2378 -7.0382 -7.0382 -7.0189 -7.0189 -6.2318 -6.2318 -6.2227 -6.2227 -6.0842 -6.0842 -6.0758 -6.0758 -5.5341 -5.5341 -5.4502 -5.4502 -4.9051 -4.9051 -4.6926 -4.6926 -4.5724 -4.5724 -4.2809 -4.2809 -4.2782 -4.2782 -3.9785 -3.9785 -3.6589 -3.6589 -3.5674 -3.5674 -1.5636 -1.5636 -1.5617 -1.5617 1.6321 1.6321 2.3302 2.3302 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 0.1251 0.1251 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0228 0.1987 ( 7773 PWs) bands (ev): -20.8427 -20.8427 -20.8230 -20.8230 -19.8739 -19.8739 -19.8468 -19.8468 -8.5423 -8.5423 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0334 -7.0334 -7.0238 -7.0238 -6.2298 -6.2298 -6.2253 -6.2253 -6.0825 -6.0825 -6.0783 -6.0783 -5.5136 -5.5136 -5.4717 -5.4717 -4.8834 -4.8834 -4.8075 -4.8075 -4.3721 -4.3721 -4.2851 -4.2851 -4.2680 -4.2680 -4.0910 -4.0910 -3.6354 -3.6354 -3.5897 -3.5897 -1.5632 -1.5632 -1.5622 -1.5622 1.7665 1.7665 2.0968 2.0968 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 0.0249 0.0249 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5185-0.0000 ( 7786 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1439 -8.1439 -7.9371 -7.9371 -7.7982 -7.7982 -7.0240 -7.0240 -7.0025 -7.0025 -6.8600 -6.8600 -6.8444 -6.8444 -6.7190 -6.7190 -6.7077 -6.7077 -5.3434 -5.3434 -5.3081 -5.3081 -4.6021 -4.6021 -4.5109 -4.5109 -4.4770 -4.4770 -4.4243 -4.4243 -4.3637 -4.3637 -4.2786 -4.2786 -3.8074 -3.8074 -3.7334 -3.7334 -2.4856 -2.4856 -2.1949 -2.1949 2.7727 2.7727 3.3171 3.3171 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 0.9999 0.9999 0.9717 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5185 0.1987 ( 7770 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8564 -6.8564 -6.8486 -6.8486 -6.7160 -6.7160 -6.7103 -6.7103 -5.3354 -5.3354 -5.3178 -5.3178 -4.5847 -4.5847 -4.5388 -4.5388 -4.4631 -4.4631 -4.4347 -4.4347 -4.3415 -4.3415 -4.2963 -4.2963 -3.7876 -3.7876 -3.7507 -3.7507 -2.4129 -2.4129 -2.2676 -2.2676 2.8784 2.8784 3.1387 3.1387 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 0.9995 0.9995 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.8005-0.0000 ( 7748 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9484 -7.9484 -7.9290 -7.9290 -7.8621 -7.8621 -7.7987 -7.7987 -7.2324 -7.2324 -7.1961 -7.1961 -7.1154 -7.1154 -7.0235 -7.0235 -6.4863 -6.4863 -6.4795 -6.4795 -5.4490 -5.4490 -5.3999 -5.3999 -5.2967 -5.2967 -5.1714 -5.1714 -4.8847 -4.8847 -4.7082 -4.7082 -3.9657 -3.9657 -3.9128 -3.9128 -3.8888 -3.8888 -3.8410 -3.8410 -2.4227 -2.4227 -2.0851 -2.0851 3.9225 3.9225 4.3266 4.3266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.8005 0.1987 ( 7758 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2190 -7.2190 -7.2020 -7.2020 -7.0943 -7.0943 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4407 -5.4407 -5.4184 -5.4184 -5.2592 -5.2592 -5.1991 -5.1991 -4.8442 -4.8442 -4.7566 -4.7566 -3.9570 -3.9570 -3.9343 -3.9343 -3.8686 -3.8686 -3.8484 -3.8484 -2.3347 -2.3347 -2.1663 -2.1663 4.0052 4.0052 4.2020 4.2020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 1.0826-0.0000 ( 7762 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7674 -19.7674 -19.7372 -19.7372 -8.4530 -8.4530 -8.4210 -8.4210 -7.4147 -7.4147 -7.3597 -7.3597 -7.3205 -7.3205 -7.2647 -7.2647 -6.4098 -6.4098 -6.3282 -6.3282 -6.3019 -6.3019 -6.2951 -6.2951 -6.2502 -6.2502 -6.1545 -6.1545 -5.7268 -5.7268 -5.5781 -5.5781 -5.1324 -5.1324 -5.0820 -5.0820 -4.0934 -4.0934 -4.0440 -4.0440 -3.5337 -3.5337 -3.4906 -3.4906 -2.1571 -2.1571 -1.9062 -1.9062 5.1204 5.2365 5.3035 5.3056 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 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 = 0.2222 1.0826 0.1987 ( 7773 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3153 -7.3153 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2979 -6.2979 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6877 -5.6877 -5.6130 -5.6130 -5.1223 -5.1223 -5.0973 -5.0973 -4.0818 -4.0818 -4.0571 -4.0571 -3.5222 -3.5222 -3.5007 -3.5007 -2.0931 -2.0931 -1.9678 -1.9678 5.1482 5.1482 5.2063 5.2063 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 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 = 0.2222 1.3646-0.0000 ( 7768 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4530 -8.4530 -8.4209 -8.4209 -7.4147 -7.4147 -7.3599 -7.3599 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3282 -6.3282 -6.3019 -6.3019 -6.2953 -6.2953 -6.2503 -6.2503 -6.1546 -6.1546 -5.7265 -5.7265 -5.5776 -5.5776 -5.1320 -5.1320 -5.0818 -5.0818 -4.0939 -4.0939 -4.0442 -4.0442 -3.5351 -3.5351 -3.4916 -3.4916 -2.1569 -2.1569 -1.9062 -1.9062 4.7949 4.7949 4.9811 4.9811 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 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 = 0.2222 1.3646 0.1987 ( 7776 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4452 -8.4452 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3155 -7.3155 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6873 -5.6873 -5.6125 -5.6125 -5.1219 -5.1219 -5.0971 -5.0971 -4.0822 -4.0822 -4.0574 -4.0574 -3.5235 -3.5235 -3.5018 -3.5018 -2.0930 -2.0930 -1.9677 -1.9677 4.8373 4.8373 4.9300 4.9300 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 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 = 0.2222 1.6467-0.0000 ( 7756 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9483 -7.9483 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2328 -7.2328 -7.1966 -7.1966 -7.1157 -7.1157 -7.0236 -7.0236 -6.4864 -6.4864 -6.4797 -6.4797 -5.4473 -5.4473 -5.3980 -5.3980 -5.2967 -5.2967 -5.1714 -5.1714 -4.8844 -4.8844 -4.7082 -4.7082 -3.9671 -3.9671 -3.9147 -3.9147 -3.8917 -3.8917 -3.8439 -3.8439 -2.4222 -2.4222 -2.0851 -2.0851 3.9743 3.9743 4.2542 4.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 1.6467 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2195 -7.2195 -7.2024 -7.2024 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4390 -5.4390 -5.4167 -5.4167 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9586 -3.9586 -3.9361 -3.9361 -3.8714 -3.8714 -3.8513 -3.8513 -2.3342 -2.3342 -2.1661 -2.1661 4.0339 4.0339 4.1718 4.1718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6097 0.0000 ( 7771 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9370 -7.9370 -7.7981 -7.7981 -7.0241 -7.0241 -7.0026 -7.0026 -6.8609 -6.8609 -6.8451 -6.8451 -6.7193 -6.7193 -6.7079 -6.7079 -5.3410 -5.3410 -5.3056 -5.3056 -4.6020 -4.6020 -4.5109 -4.5109 -4.4820 -4.4820 -4.4277 -4.4277 -4.3642 -4.3642 -4.2786 -4.2786 -3.8093 -3.8093 -3.7343 -3.7343 -2.4848 -2.4848 -2.1948 -2.1948 3.0273 3.0273 3.4558 3.4558 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 0.9999 0.9999 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.6097 0.1987 ( 7789 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0188 -7.0188 -7.0081 -7.0081 -6.8573 -6.8573 -6.8495 -6.8495 -6.7164 -6.7164 -6.7107 -6.7107 -5.3330 -5.3330 -5.3154 -5.3154 -4.5846 -4.5846 -4.5389 -4.5389 -4.4678 -4.4678 -4.4387 -4.4387 -4.3416 -4.3416 -4.2963 -4.2963 -3.7892 -3.7892 -3.7518 -3.7518 -2.4123 -2.4123 -2.2673 -2.2673 3.1148 3.1148 3.3227 3.3227 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 0.9995 0.9995 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3277 0.0000 ( 7808 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4261 -8.4261 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9695 -6.9695 -6.9524 -6.9524 -6.4621 -6.4621 -6.4513 -6.4513 -6.3453 -6.3453 -6.3270 -6.3270 -5.1442 -5.1442 -5.0670 -5.0670 -5.0627 -5.0627 -4.9852 -4.9852 -4.4673 -4.4673 -4.3927 -4.3927 -4.2425 -4.2425 -3.9706 -3.9706 -3.6990 -3.6990 -3.6114 -3.6114 -1.9268 -1.9268 -1.8487 -1.8487 2.1784 2.1784 2.7668 2.7668 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 0.7329 0.7329 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.3277 0.1987 ( 7793 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9653 -6.9653 -6.9568 -6.9568 -6.4593 -6.4593 -6.4539 -6.4539 -6.3411 -6.3411 -6.3320 -6.3320 -5.1267 -5.1267 -5.0877 -5.0877 -5.0493 -5.0493 -5.0118 -5.0118 -4.4313 -4.4313 -4.3995 -4.3995 -4.1822 -4.1822 -4.0417 -4.0417 -3.6764 -3.6764 -3.6326 -3.6326 -1.9093 -1.9093 -1.8704 -1.8704 2.2954 2.2954 2.5771 2.5771 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 0.3414 0.3414 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0456-0.0000 ( 7816 PWs) bands (ev): -20.8521 -20.8521 -20.8127 -20.8127 -19.8878 -19.8878 -19.8336 -19.8336 -8.5817 -8.5817 -8.4239 -8.4239 -8.2504 -8.2504 -8.2378 -8.2378 -7.0385 -7.0385 -7.0191 -7.0191 -6.2314 -6.2314 -6.2224 -6.2224 -6.0842 -6.0842 -6.0757 -6.0757 -5.5382 -5.5382 -5.4535 -5.4535 -4.9041 -4.9041 -4.6914 -4.6914 -4.5721 -4.5721 -4.2809 -4.2809 -4.2782 -4.2782 -3.9785 -3.9785 -3.6604 -3.6604 -3.5680 -3.5680 -1.5636 -1.5636 -1.5617 -1.5617 1.7687 1.7687 2.4359 2.4359 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 0.1377 0.1377 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0456 0.1987 ( 7783 PWs) bands (ev): -20.8427 -20.8427 -20.8230 -20.8230 -19.8739 -19.8739 -19.8468 -19.8468 -8.5423 -8.5423 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0337 -7.0337 -7.0240 -7.0240 -6.2294 -6.2294 -6.2249 -6.2249 -6.0824 -6.0824 -6.0783 -6.0783 -5.5175 -5.5175 -5.4752 -5.4752 -4.8824 -4.8824 -4.8066 -4.8066 -4.3717 -4.3717 -4.2851 -4.2851 -4.2680 -4.2680 -4.0908 -4.0908 -3.6366 -3.6366 -3.5905 -3.5905 -1.5632 -1.5632 -1.5622 -1.5622 1.8994 1.8994 2.2169 2.2169 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 0.0271 0.0271 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2364-0.0000 ( 7794 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4262 -8.4262 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9692 -6.9692 -6.9522 -6.9522 -6.4616 -6.4616 -6.4508 -6.4508 -6.3454 -6.3454 -6.3270 -6.3270 -5.1419 -5.1419 -5.0659 -5.0659 -5.0618 -5.0618 -4.9861 -4.9861 -4.4676 -4.4676 -4.3927 -4.3927 -4.2426 -4.2426 -3.9706 -3.9706 -3.6976 -3.6976 -3.6108 -3.6108 -1.9270 -1.9270 -1.8487 -1.8487 2.0072 2.0072 2.6429 2.6429 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 0.7111 0.7111 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2364 0.1987 ( 7780 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9650 -6.9650 -6.9565 -6.9565 -6.4588 -6.4588 -6.4534 -6.4534 -6.3412 -6.3412 -6.3321 -6.3321 -5.1245 -5.1245 -5.0856 -5.0856 -5.0494 -5.0494 -5.0123 -5.0123 -4.4315 -4.4315 -4.3996 -4.3996 -4.1823 -4.1823 -4.0418 -4.0418 -3.6751 -3.6751 -3.6318 -3.6318 -1.9095 -1.9095 -1.8705 -1.8705 2.1304 2.1304 2.4325 2.4325 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 0.3209 0.3209 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7777-0.0000 ( 7758 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9484 -7.9484 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2325 -7.2325 -7.1962 -7.1962 -7.1155 -7.1155 -7.0236 -7.0236 -6.4863 -6.4863 -6.4795 -6.4795 -5.4486 -5.4486 -5.3994 -5.3994 -5.2967 -5.2967 -5.1714 -5.1714 -4.8846 -4.8846 -4.7082 -4.7082 -3.9660 -3.9660 -3.9133 -3.9133 -3.8896 -3.8896 -3.8417 -3.8417 -2.4226 -2.4226 -2.0852 -2.0852 3.9351 3.9351 4.3061 4.3061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7777 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2192 -7.2192 -7.2021 -7.2021 -7.0944 -7.0944 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4402 -5.4402 -5.4180 -5.4180 -5.2592 -5.2592 -5.1990 -5.1990 -4.8441 -4.8441 -4.7566 -4.7566 -3.9574 -3.9574 -3.9348 -3.9348 -3.8694 -3.8694 -3.8491 -3.8491 -2.3345 -2.3345 -2.1663 -2.1663 4.0122 4.0122 4.1937 4.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0598-0.0000 ( 7770 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7674 -19.7674 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3597 -7.3597 -7.3205 -7.3205 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3019 -6.3019 -6.2952 -6.2952 -6.2502 -6.2502 -6.1546 -6.1546 -5.7268 -5.7268 -5.5780 -5.5780 -5.1324 -5.1324 -5.0820 -5.0820 -4.0935 -4.0935 -4.0440 -4.0440 -3.5339 -3.5339 -3.4907 -3.4907 -2.1571 -2.1571 -1.9062 -1.9062 5.0322 5.0322 5.1748 5.1748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0598 0.1987 ( 7763 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3153 -7.3153 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2979 -6.2979 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6876 -5.6876 -5.6129 -5.6129 -5.1223 -5.1223 -5.0973 -5.0973 -4.0818 -4.0818 -4.0571 -4.0571 -3.5224 -3.5224 -3.5008 -3.5008 -2.0931 -2.0931 -1.9678 -1.9678 5.0667 5.0667 5.1382 5.1382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3418-0.0000 ( 7768 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4530 -8.4530 -8.4209 -8.4209 -7.4147 -7.4147 -7.3599 -7.3599 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3282 -6.3282 -6.3019 -6.3019 -6.2953 -6.2953 -6.2503 -6.2503 -6.1546 -6.1546 -5.7265 -5.7265 -5.5776 -5.5776 -5.1320 -5.1320 -5.0818 -5.0818 -4.0939 -4.0939 -4.0442 -4.0442 -3.5351 -3.5351 -3.4916 -3.4916 -2.1569 -2.1569 -1.9062 -1.9062 4.7949 4.7949 4.9811 4.9811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.3418 0.1987 ( 7776 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4452 -8.4452 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3155 -7.3155 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6873 -5.6873 -5.6125 -5.6125 -5.1219 -5.1219 -5.0971 -5.0971 -4.0822 -4.0822 -4.0574 -4.0574 -3.5235 -3.5235 -3.5018 -3.5018 -2.0930 -2.0930 -1.9677 -1.9677 4.8373 4.8373 4.9300 4.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.6238-0.0000 ( 7784 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9483 -7.9483 -7.9290 -7.9290 -7.8620 -7.8620 -7.7988 -7.7988 -7.2328 -7.2328 -7.1967 -7.1967 -7.1158 -7.1158 -7.0237 -7.0237 -6.4865 -6.4865 -6.4798 -6.4798 -5.4471 -5.4471 -5.3978 -5.3978 -5.2968 -5.2968 -5.1714 -5.1714 -4.8843 -4.8843 -4.7082 -4.7082 -3.9673 -3.9673 -3.9150 -3.9150 -3.8920 -3.8920 -3.8443 -3.8443 -2.4221 -2.4221 -2.0851 -2.0851 3.9822 3.9822 4.2456 4.2456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.6238 0.1987 ( 7770 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2196 -7.2196 -7.2025 -7.2025 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4388 -5.4388 -5.4165 -5.4165 -5.2591 -5.2591 -5.1990 -5.1990 -4.8439 -4.8439 -4.7565 -4.7565 -3.9588 -3.9588 -3.9364 -3.9364 -3.8718 -3.8718 -3.8517 -3.8517 -2.3342 -2.3342 -2.1661 -2.1661 4.0382 4.0382 4.1679 4.1679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.9059-0.0000 ( 7785 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9370 -7.9370 -7.7982 -7.7982 -7.0241 -7.0241 -7.0027 -7.0027 -6.8612 -6.8612 -6.8454 -6.8454 -6.7195 -6.7195 -6.7080 -6.7080 -5.3401 -5.3401 -5.3048 -5.3048 -4.6020 -4.6020 -4.5109 -4.5109 -4.4837 -4.4837 -4.4289 -4.4289 -4.3643 -4.3643 -4.2786 -4.2786 -3.8100 -3.8100 -3.7346 -3.7346 -2.4846 -2.4846 -2.1947 -2.1947 3.1921 3.1921 3.5277 3.5277 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 0.9999 0.9999 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.9059 0.1987 ( 7781 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1892 -8.1892 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0189 -7.0189 -7.0082 -7.0082 -6.8576 -6.8576 -6.8497 -6.8497 -6.7165 -6.7165 -6.7108 -6.7108 -5.3321 -5.3321 -5.3146 -5.3146 -4.5846 -4.5846 -4.5389 -4.5389 -4.4694 -4.4694 -4.4401 -4.4401 -4.3417 -4.3417 -4.2963 -4.2963 -3.7898 -3.7898 -3.7522 -3.7522 -2.4120 -2.4120 -2.2672 -2.2672 3.2613 3.2613 3.4249 3.4249 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 0.9995 0.9995 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3505 0.0000 ( 7790 PWs) bands (ev): -20.7624 -20.7624 -20.7238 -20.7238 -19.8731 -19.8731 -19.8215 -19.8215 -8.4261 -8.4261 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9697 -6.9697 -6.9525 -6.9525 -6.4626 -6.4626 -6.4516 -6.4516 -6.3452 -6.3452 -6.3269 -6.3269 -5.1462 -5.1462 -5.0685 -5.0685 -5.0631 -5.0631 -4.9845 -4.9845 -4.4672 -4.4672 -4.3926 -4.3926 -4.2425 -4.2425 -3.9706 -3.9706 -3.7003 -3.7003 -3.6119 -3.6119 -1.9265 -1.9265 -1.8486 -1.8486 2.4248 2.4248 2.9369 2.9369 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 0.7508 0.7508 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3505 0.1987 ( 7787 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9656 -6.9656 -6.9569 -6.9569 -6.4597 -6.4597 -6.4542 -6.4542 -6.3410 -6.3410 -6.3319 -6.3319 -5.1286 -5.1286 -5.0895 -5.0895 -5.0491 -5.0491 -5.0113 -5.0113 -4.4312 -4.4312 -4.3994 -4.3994 -4.1822 -4.1822 -4.0416 -4.0416 -3.6775 -3.6775 -3.6333 -3.6333 -1.9091 -1.9091 -1.8703 -1.8703 2.5318 2.5318 2.7799 2.7799 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 0.3596 0.3596 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0684 0.0000 ( 7810 PWs) bands (ev): -20.8521 -20.8521 -20.8127 -20.8127 -19.8878 -19.8878 -19.8336 -19.8336 -8.5816 -8.5816 -8.4239 -8.4239 -8.2504 -8.2504 -8.2378 -8.2378 -7.0388 -7.0388 -7.0192 -7.0192 -6.2309 -6.2309 -6.2220 -6.2220 -6.0841 -6.0841 -6.0756 -6.0756 -5.5428 -5.5428 -5.4572 -5.4572 -4.9030 -4.9030 -4.6900 -4.6900 -4.5718 -4.5718 -4.2809 -4.2809 -4.2782 -4.2782 -3.9784 -3.9784 -3.6620 -3.6620 -3.5687 -3.5687 -1.5636 -1.5636 -1.5618 -1.5618 1.9882 1.9882 2.6056 2.6056 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 0.1526 0.1526 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0684 0.1987 ( 7807 PWs) bands (ev): -20.8426 -20.8426 -20.8230 -20.8230 -19.8739 -19.8739 -19.8468 -19.8468 -8.5423 -8.5423 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0340 -7.0340 -7.0243 -7.0243 -6.2289 -6.2289 -6.2245 -6.2245 -6.0824 -6.0824 -6.0782 -6.0782 -5.5219 -5.5219 -5.4791 -5.4791 -4.8813 -4.8813 -4.8055 -4.8055 -4.3713 -4.3713 -4.2851 -4.2851 -4.2679 -4.2679 -4.0906 -4.0906 -3.6381 -3.6381 -3.5914 -3.5914 -1.5632 -1.5632 -1.5622 -1.5622 2.1135 2.1135 2.4101 2.4101 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 0.0301 0.0301 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2136-0.0000 ( 7808 PWs) bands (ev): -20.7624 -20.7624 -20.7239 -20.7239 -19.8731 -19.8731 -19.8215 -19.8215 -8.4261 -8.4261 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9695 -6.9695 -6.9524 -6.9524 -6.4621 -6.4621 -6.4513 -6.4513 -6.3453 -6.3453 -6.3270 -6.3270 -5.1442 -5.1442 -5.0670 -5.0670 -5.0627 -5.0627 -4.9852 -4.9852 -4.4673 -4.4673 -4.3927 -4.3927 -4.2425 -4.2425 -3.9706 -3.9706 -3.6990 -3.6990 -3.6114 -3.6114 -1.9268 -1.9268 -1.8487 -1.8487 2.1784 2.1784 2.7668 2.7668 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 0.7329 0.7329 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2136 0.1987 ( 7793 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9653 -6.9653 -6.9568 -6.9568 -6.4593 -6.4593 -6.4539 -6.4539 -6.3411 -6.3411 -6.3320 -6.3320 -5.1267 -5.1267 -5.0877 -5.0877 -5.0493 -5.0493 -5.0118 -5.0118 -4.4313 -4.4313 -4.3995 -4.3995 -4.1822 -4.1822 -4.0417 -4.0417 -3.6764 -3.6764 -3.6326 -3.6326 -1.9093 -1.9093 -1.8704 -1.8704 2.2954 2.2954 2.5771 2.5771 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 0.3414 0.3414 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4957-0.0000 ( 7772 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9371 -7.9371 -7.7981 -7.7981 -7.0240 -7.0240 -7.0026 -7.0026 -6.8604 -6.8604 -6.8447 -6.8447 -6.7191 -6.7191 -6.7077 -6.7077 -5.3422 -5.3422 -5.3070 -5.3070 -4.6021 -4.6021 -4.5109 -4.5109 -4.4793 -4.4793 -4.4259 -4.4259 -4.3639 -4.3639 -4.2786 -4.2786 -3.8083 -3.8083 -3.7338 -3.7338 -2.4853 -2.4853 -2.1948 -2.1948 2.8733 2.8733 3.3743 3.3743 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 0.9999 0.9999 0.9725 0.9725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4957 0.1987 ( 7771 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0188 -7.0188 -7.0080 -7.0080 -6.8569 -6.8569 -6.8490 -6.8490 -6.7162 -6.7162 -6.7105 -6.7105 -5.3343 -5.3343 -5.3167 -5.3167 -4.5846 -4.5846 -4.5389 -4.5389 -4.4653 -4.4653 -4.4366 -4.4366 -4.3416 -4.3416 -4.2963 -4.2963 -3.7883 -3.7883 -3.7512 -3.7512 -2.4126 -2.4126 -2.2675 -2.2675 2.9725 2.9725 3.2135 3.2135 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 0.9995 0.9995 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.0369-0.0000 ( 7762 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3597 -7.3597 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3018 -6.3018 -6.2952 -6.2952 -6.2502 -6.2502 -6.1546 -6.1546 -5.7266 -5.7266 -5.5778 -5.5778 -5.1322 -5.1322 -5.0819 -5.0819 -4.0936 -4.0936 -4.0441 -4.0441 -3.5343 -3.5343 -3.4910 -3.4910 -2.1570 -2.1570 -1.9062 -1.9062 4.9173 4.9173 5.0846 5.0846 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 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 = 0.4444 1.0369 0.1987 ( 7767 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3154 -7.3154 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6875 -5.6875 -5.6128 -5.6128 -5.1221 -5.1221 -5.0972 -5.0972 -4.0819 -4.0819 -4.0572 -4.0572 -3.5228 -3.5228 -3.5012 -3.5012 -2.0930 -2.0930 -1.9677 -1.9677 4.9565 4.9565 5.0399 5.0399 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 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 = 0.4444 1.3190-0.0000 ( 7758 PWs) bands (ev): -20.0286 -20.0286 -20.0009 -20.0009 -19.7673 -19.7673 -19.7372 -19.7372 -8.4531 -8.4531 -8.4209 -8.4209 -7.4147 -7.4147 -7.3598 -7.3598 -7.3206 -7.3206 -7.2647 -7.2647 -6.4099 -6.4099 -6.3281 -6.3281 -6.3018 -6.3018 -6.2952 -6.2952 -6.2503 -6.2503 -6.1546 -6.1546 -5.7265 -5.7265 -5.5777 -5.5777 -5.1321 -5.1321 -5.0818 -5.0818 -4.0938 -4.0938 -4.0442 -4.0442 -3.5348 -3.5348 -3.4914 -3.4914 -2.1570 -2.1570 -1.9062 -1.9062 4.8359 4.8359 5.0163 5.0163 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 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 = 0.4444 1.3190 0.1987 ( 7771 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3154 -7.3154 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6874 -5.6874 -5.6126 -5.6126 -5.1220 -5.1220 -5.0972 -5.0972 -4.0821 -4.0821 -4.0573 -4.0573 -3.5232 -3.5232 -3.5015 -3.5015 -2.0930 -2.0930 -1.9677 -1.9677 4.8773 4.8773 4.9672 4.9672 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 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 = 0.4444 1.6010-0.0000 ( 7756 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9483 -7.9483 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2328 -7.2328 -7.1966 -7.1966 -7.1157 -7.1157 -7.0236 -7.0236 -6.4864 -6.4864 -6.4797 -6.4797 -5.4473 -5.4473 -5.3980 -5.3980 -5.2967 -5.2967 -5.1714 -5.1714 -4.8844 -4.8844 -4.7082 -4.7082 -3.9671 -3.9671 -3.9147 -3.9147 -3.8917 -3.8917 -3.8439 -3.8439 -2.4222 -2.4222 -2.0851 -2.0851 3.9743 3.9743 4.2542 4.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.6010 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2195 -7.2195 -7.2024 -7.2024 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4390 -5.4390 -5.4167 -5.4167 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9586 -3.9586 -3.9361 -3.9361 -3.8714 -3.8714 -3.8513 -3.8513 -2.3342 -2.3342 -2.1661 -2.1661 4.0339 4.0339 4.1718 4.1718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.8831-0.0000 ( 7785 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9370 -7.9370 -7.7982 -7.7982 -7.0241 -7.0241 -7.0027 -7.0027 -6.8612 -6.8612 -6.8454 -6.8454 -6.7195 -6.7195 -6.7080 -6.7080 -5.3401 -5.3401 -5.3048 -5.3048 -4.6020 -4.6020 -4.5109 -4.5109 -4.4837 -4.4837 -4.4289 -4.4289 -4.3643 -4.3643 -4.2786 -4.2786 -3.8100 -3.8100 -3.7346 -3.7346 -2.4846 -2.4846 -2.1947 -2.1947 3.1921 3.1921 3.5277 3.5277 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 0.9999 0.9999 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 1.8831 0.1987 ( 7781 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1892 -8.1892 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0189 -7.0189 -7.0082 -7.0082 -6.8576 -6.8576 -6.8497 -6.8497 -6.7165 -6.7165 -6.7108 -6.7108 -5.3321 -5.3321 -5.3146 -5.3146 -4.5846 -4.5846 -4.5389 -4.5389 -4.4694 -4.4694 -4.4401 -4.4401 -4.3417 -4.3417 -4.2963 -4.2963 -3.7898 -3.7898 -3.7522 -3.7522 -2.4120 -2.4120 -2.2672 -2.2672 3.2613 3.2613 3.4249 3.4249 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 0.9995 0.9995 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 2.1651-0.0000 ( 7786 PWs) bands (ev): -20.7624 -20.7624 -20.7238 -20.7238 -19.8731 -19.8731 -19.8215 -19.8215 -8.4260 -8.4260 -8.3138 -8.3138 -8.2227 -8.2227 -8.1910 -8.1910 -6.9699 -6.9699 -6.9525 -6.9525 -6.4627 -6.4627 -6.4518 -6.4518 -6.3451 -6.3451 -6.3269 -6.3269 -5.1470 -5.1470 -5.0691 -5.0691 -5.0631 -5.0631 -4.9842 -4.9842 -4.4671 -4.4671 -4.3925 -4.3925 -4.2425 -4.2425 -3.9706 -3.9706 -3.7008 -3.7008 -3.6122 -3.6122 -1.9264 -1.9264 -1.8486 -1.8486 2.7289 2.7289 2.7397 2.7397 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 0.7578 0.7578 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 2.1651 0.1987 ( 7788 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9657 -6.9657 -6.9570 -6.9570 -6.4599 -6.4599 -6.4544 -6.4544 -6.3410 -6.3410 -6.3319 -6.3319 -5.1293 -5.1293 -5.0902 -5.0902 -5.0490 -5.0490 -5.0112 -5.0112 -4.4311 -4.4311 -4.3994 -4.3994 -4.1821 -4.1821 -4.0416 -4.0416 -3.6779 -3.6779 -3.6336 -3.6336 -1.9090 -1.9090 -1.8702 -1.8702 2.7969 2.7969 2.8652 2.8652 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 0.3670 0.3670 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0912-0.0000 ( 7800 PWs) bands (ev): -20.8521 -20.8521 -20.8127 -20.8127 -19.8878 -19.8878 -19.8336 -19.8336 -8.5816 -8.5816 -8.4238 -8.4238 -8.2504 -8.2504 -8.2377 -8.2377 -7.0390 -7.0390 -7.0193 -7.0193 -6.2306 -6.2306 -6.2217 -6.2217 -6.0841 -6.0841 -6.0755 -6.0755 -5.5458 -5.5458 -5.4596 -5.4596 -4.9023 -4.9023 -4.6891 -4.6891 -4.5716 -4.5716 -4.2809 -4.2809 -4.2781 -4.2781 -3.9784 -3.9784 -3.6631 -3.6631 -3.5692 -3.5692 -1.5636 -1.5636 -1.5618 -1.5618 2.2712 2.2712 2.6736 2.6737 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 0.1631 0.1631 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0912 0.1987 ( 7808 PWs) bands (ev): -20.8426 -20.8426 -20.8229 -20.8229 -19.8739 -19.8739 -19.8468 -19.8468 -8.5423 -8.5423 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0342 -7.0342 -7.0244 -7.0244 -6.2286 -6.2286 -6.2241 -6.2241 -6.0824 -6.0824 -6.0781 -6.0781 -5.5248 -5.5248 -5.4817 -5.4817 -4.8806 -4.8806 -4.8048 -4.8048 -4.3710 -4.3710 -4.2851 -4.2851 -4.2678 -4.2678 -4.0905 -4.0905 -3.6390 -3.6390 -3.5920 -3.5920 -1.5632 -1.5632 -1.5622 -1.5622 2.3947 2.3947 2.6659 2.6659 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 0.0321 0.0321 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1908-0.0000 ( 7790 PWs) bands (ev): -20.7624 -20.7624 -20.7238 -20.7238 -19.8731 -19.8731 -19.8215 -19.8215 -8.4261 -8.4261 -8.3138 -8.3138 -8.2228 -8.2228 -8.1910 -8.1910 -6.9697 -6.9697 -6.9525 -6.9525 -6.4626 -6.4626 -6.4516 -6.4516 -6.3452 -6.3452 -6.3269 -6.3269 -5.1462 -5.1462 -5.0685 -5.0685 -5.0631 -5.0631 -4.9845 -4.9845 -4.4672 -4.4672 -4.3926 -4.3926 -4.2425 -4.2425 -3.9706 -3.9706 -3.7003 -3.7003 -3.6119 -3.6119 -1.9265 -1.9265 -1.8486 -1.8486 2.4248 2.4248 2.9369 2.9369 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 0.7508 0.7508 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1908 0.1987 ( 7787 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9656 -6.9656 -6.9569 -6.9569 -6.4597 -6.4597 -6.4542 -6.4542 -6.3410 -6.3410 -6.3319 -6.3319 -5.1286 -5.1286 -5.0895 -5.0895 -5.0491 -5.0491 -5.0113 -5.0113 -4.4312 -4.4312 -4.3994 -4.3994 -4.1822 -4.1822 -4.0416 -4.0416 -3.6775 -3.6775 -3.6333 -3.6333 -1.9091 -1.9091 -1.8703 -1.8703 2.5318 2.5318 2.7799 2.7799 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 0.3596 0.3596 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4729-0.0000 ( 7771 PWs) bands (ev): -20.5249 -20.5249 -20.4889 -20.4889 -19.8361 -19.8361 -19.7913 -19.7913 -8.1992 -8.1992 -8.1438 -8.1438 -7.9370 -7.9370 -7.7981 -7.7981 -7.0241 -7.0241 -7.0026 -7.0026 -6.8609 -6.8609 -6.8451 -6.8451 -6.7193 -6.7193 -6.7079 -6.7079 -5.3410 -5.3410 -5.3056 -5.3056 -4.6020 -4.6020 -4.5109 -4.5109 -4.4820 -4.4820 -4.4277 -4.4277 -4.3642 -4.3642 -4.2786 -4.2786 -3.8093 -3.8093 -3.7343 -3.7343 -2.4848 -2.4848 -2.1948 -2.1948 3.0273 3.0273 3.4558 3.4558 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 0.9999 0.9999 0.9734 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.4729 0.1987 ( 7789 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0188 -7.0188 -7.0081 -7.0081 -6.8573 -6.8573 -6.8495 -6.8495 -6.7164 -6.7164 -6.7107 -6.7107 -5.3330 -5.3330 -5.3154 -5.3154 -4.5846 -4.5846 -4.5389 -4.5389 -4.4678 -4.4678 -4.4387 -4.4387 -4.3416 -4.3416 -4.2963 -4.2963 -3.7892 -3.7892 -3.7518 -3.7518 -2.4123 -2.4123 -2.2673 -2.2673 3.1148 3.1148 3.3227 3.3227 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 0.9995 0.9995 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7549-0.0000 ( 7752 PWs) bands (ev): -20.2336 -20.2336 -20.2018 -20.2018 -19.7944 -19.7944 -19.7581 -19.7581 -7.9483 -7.9483 -7.9290 -7.9290 -7.8620 -7.8620 -7.7987 -7.7987 -7.2326 -7.2326 -7.1964 -7.1964 -7.1156 -7.1156 -7.0236 -7.0236 -6.4864 -6.4864 -6.4796 -6.4796 -5.4479 -5.4479 -5.3986 -5.3986 -5.2967 -5.2967 -5.1714 -5.1714 -4.8845 -4.8845 -4.7082 -4.7082 -3.9666 -3.9666 -3.9140 -3.9140 -3.8907 -3.8907 -3.8429 -3.8429 -2.4223 -2.4223 -2.0851 -2.0851 3.9553 3.9553 4.2773 4.2773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.7549 0.1987 ( 7753 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2193 -7.2193 -7.2023 -7.2023 -7.0945 -7.0945 -7.0478 -7.0478 -6.4847 -6.4847 -6.4813 -6.4813 -5.4396 -5.4396 -5.4173 -5.4173 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9580 -3.9580 -3.9355 -3.9355 -3.8705 -3.8705 -3.8503 -3.8503 -2.3344 -2.3344 -2.1662 -2.1662 4.0235 4.0235 4.1817 4.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2820 0.1987 ( 7782 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2043 -8.2043 -6.9648 -6.9648 -6.9564 -6.9564 -6.4584 -6.4584 -6.4531 -6.4531 -6.3413 -6.3413 -6.3322 -6.3322 -5.1231 -5.1231 -5.0842 -5.0842 -5.0495 -5.0495 -5.0126 -5.0126 -4.4316 -4.4316 -4.3997 -4.3997 -4.1824 -4.1824 -4.0418 -4.0418 -3.6743 -3.6743 -3.6312 -3.6312 -1.9097 -1.9097 -1.8706 -1.8706 2.0457 2.0457 2.3578 2.3578 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 0.3082 0.3082 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5641 0.1987 ( 7770 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8564 -6.8564 -6.8486 -6.8486 -6.7160 -6.7160 -6.7103 -6.7103 -5.3354 -5.3354 -5.3178 -5.3178 -4.5847 -4.5847 -4.5388 -4.5388 -4.4631 -4.4631 -4.4347 -4.4347 -4.3415 -4.3415 -4.2963 -4.2963 -3.7876 -3.7876 -3.7507 -3.7507 -2.4129 -2.4129 -2.2676 -2.2676 2.8784 2.8784 3.1387 3.1387 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 0.9995 0.9995 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8461 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2192 -7.2192 -7.2021 -7.2021 -7.0944 -7.0944 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4402 -5.4402 -5.4180 -5.4180 -5.2592 -5.2592 -5.1990 -5.1990 -4.8441 -4.8441 -4.7566 -4.7566 -3.9574 -3.9574 -3.9348 -3.9348 -3.8694 -3.8694 -3.8491 -3.8491 -2.3345 -2.3345 -2.1663 -2.1663 4.0122 4.0122 4.1937 4.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.1282 0.1987 ( 7767 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3154 -7.3154 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6875 -5.6875 -5.6128 -5.6128 -5.1221 -5.1221 -5.0972 -5.0972 -4.0819 -4.0819 -4.0572 -4.0572 -3.5228 -3.5228 -3.5012 -3.5012 -2.0930 -2.0930 -1.9677 -1.9677 4.9565 4.9565 5.0399 5.0399 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 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 =-0.1111-0.2592 0.1987 ( 7782 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2043 -8.2043 -6.9648 -6.9648 -6.9564 -6.9564 -6.4584 -6.4584 -6.4531 -6.4531 -6.3413 -6.3413 -6.3322 -6.3322 -5.1231 -5.1231 -5.0842 -5.0842 -5.0495 -5.0495 -5.0126 -5.0126 -4.4316 -4.4316 -4.3997 -4.3997 -4.1824 -4.1824 -4.0418 -4.0418 -3.6743 -3.6743 -3.6312 -3.6312 -1.9097 -1.9097 -1.8706 -1.8706 2.0457 2.0457 2.3578 2.3578 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 0.3082 0.3082 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.5413 0.1987 ( 7751 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8971 -7.8971 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8562 -6.8562 -6.8485 -6.8485 -6.7159 -6.7159 -6.7103 -6.7103 -5.3358 -5.3358 -5.3183 -5.3183 -4.5847 -4.5847 -4.5388 -4.5388 -4.4622 -4.4622 -4.4339 -4.4339 -4.3415 -4.3415 -4.2963 -4.2963 -3.7873 -3.7873 -3.7505 -3.7505 -2.4130 -2.4130 -2.2677 -2.2677 2.8459 2.8459 3.1125 3.1125 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 0.9994 0.9994 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.8233 0.1987 ( 7758 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2190 -7.2190 -7.2020 -7.2020 -7.0943 -7.0943 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4407 -5.4407 -5.4184 -5.4184 -5.2592 -5.2592 -5.1991 -5.1991 -4.8442 -4.8442 -4.7566 -4.7566 -3.9570 -3.9570 -3.9343 -3.9343 -3.8686 -3.8686 -3.8484 -3.8484 -2.3347 -2.3347 -2.1663 -2.1663 4.0052 4.0052 4.2020 4.2020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-1.1054 0.1987 ( 7763 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3153 -7.3153 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2979 -6.2979 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6876 -5.6876 -5.6129 -5.6129 -5.1223 -5.1223 -5.0973 -5.0973 -4.0818 -4.0818 -4.0571 -4.0571 -3.5224 -3.5224 -3.5008 -3.5008 -2.0931 -2.0931 -1.9677 -1.9677 5.0667 5.0667 5.1382 5.1382 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 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 =-0.1111-1.3874 0.1987 ( 7771 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3154 -7.3154 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6874 -5.6874 -5.6126 -5.6126 -5.1220 -5.1220 -5.0972 -5.0972 -4.0821 -4.0821 -4.0573 -4.0573 -3.5232 -3.5232 -3.5015 -3.5015 -2.0930 -2.0930 -1.9677 -1.9677 4.8773 4.8773 4.9672 4.9672 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 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 =-0.1111 0.8689 0.1987 ( 7753 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2193 -7.2193 -7.2023 -7.2023 -7.0945 -7.0945 -7.0478 -7.0478 -6.4847 -6.4847 -6.4813 -6.4813 -5.4396 -5.4396 -5.4173 -5.4173 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9580 -3.9580 -3.9355 -3.9355 -3.8705 -3.8705 -3.8503 -3.8503 -2.3344 -2.3344 -2.1662 -2.1662 4.0235 4.0235 4.1817 4.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.5869 0.1987 ( 7771 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0188 -7.0188 -7.0080 -7.0080 -6.8569 -6.8569 -6.8490 -6.8490 -6.7162 -6.7162 -6.7105 -6.7105 -5.3343 -5.3343 -5.3167 -5.3167 -4.5846 -4.5846 -4.5389 -4.5389 -4.4653 -4.4653 -4.4366 -4.4366 -4.3416 -4.3416 -4.2963 -4.2963 -3.7883 -3.7883 -3.7512 -3.7512 -2.4126 -2.4126 -2.2675 -2.2675 2.9725 2.9725 3.2135 3.2135 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 0.9995 0.9995 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3049 0.1987 ( 7780 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9650 -6.9650 -6.9565 -6.9565 -6.4588 -6.4588 -6.4534 -6.4534 -6.3412 -6.3412 -6.3321 -6.3321 -5.1245 -5.1245 -5.0856 -5.0856 -5.0494 -5.0494 -5.0123 -5.0123 -4.4315 -4.4315 -4.3996 -4.3996 -4.1823 -4.1823 -4.0418 -4.0418 -3.6751 -3.6751 -3.6318 -3.6318 -1.9095 -1.9095 -1.8705 -1.8705 2.1304 2.1304 2.4325 2.4325 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 0.3209 0.3209 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.0228 0.1987 ( 7773 PWs) bands (ev): -20.8427 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-8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0187 -7.0187 -7.0080 -7.0080 -6.8564 -6.8564 -6.8486 -6.8486 -6.7160 -6.7160 -6.7103 -6.7103 -5.3354 -5.3354 -5.3178 -5.3178 -4.5847 -4.5847 -4.5388 -4.5388 -4.4631 -4.4631 -4.4347 -4.4347 -4.3415 -4.3415 -4.2963 -4.2963 -3.7876 -3.7876 -3.7507 -3.7507 -2.4129 -2.4129 -2.2676 -2.2676 2.8784 2.8784 3.1387 3.1387 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 0.9995 0.9995 0.9919 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.8005 0.1987 ( 7758 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2190 -7.2190 -7.2020 -7.2020 -7.0943 -7.0943 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-3.5235 -3.5235 -3.5018 -3.5018 -2.0930 -2.0930 -1.9677 -1.9677 4.8373 4.8373 4.9300 4.9300 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 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 =-0.2222-1.6467 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2195 -7.2195 -7.2024 -7.2024 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4390 -5.4390 -5.4167 -5.4167 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9586 -3.9586 -3.9361 -3.9361 -3.8714 -3.8714 -3.8513 -3.8513 -2.3342 -2.3342 -2.1661 -2.1661 4.0339 4.0339 4.1718 4.1718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.6097 0.1987 ( 7789 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0188 -7.0188 -7.0081 -7.0081 -6.8573 -6.8573 -6.8495 -6.8495 -6.7164 -6.7164 -6.7107 -6.7107 -5.3330 -5.3330 -5.3154 -5.3154 -4.5846 -4.5846 -4.5389 -4.5389 -4.4678 -4.4678 -4.4387 -4.4387 -4.3416 -4.3416 -4.2963 -4.2963 -3.7892 -3.7892 -3.7518 -3.7518 -2.4123 -2.4123 -2.2673 -2.2673 3.1148 3.1148 3.3227 3.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0271 0.0271 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.2364 0.1987 ( 7780 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9650 -6.9650 -6.9565 -6.9565 -6.4588 -6.4588 -6.4534 -6.4534 -6.3412 -6.3412 -6.3321 -6.3321 -5.1245 -5.1245 -5.0856 -5.0856 -5.0494 -5.0494 -5.0123 -5.0123 -4.4315 -4.4315 -4.3996 -4.3996 -4.1823 -4.1823 -4.0418 -4.0418 -3.6751 -3.6751 -3.6318 -3.6318 -1.9095 -1.9095 -1.8705 -1.8705 2.1304 2.1304 2.4325 2.4325 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 0.3209 0.3209 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.7777 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2192 -7.2192 -7.2021 -7.2021 -7.0944 -7.0944 -7.0477 -7.0477 -6.4846 -6.4846 -6.4812 -6.4812 -5.4402 -5.4402 -5.4180 -5.4180 -5.2592 -5.2592 -5.1990 -5.1990 -4.8441 -4.8441 -4.7566 -4.7566 -3.9574 -3.9574 -3.9348 -3.9348 -3.8694 -3.8694 -3.8491 -3.8491 -2.3345 -2.3345 -2.1663 -2.1663 4.0122 4.0122 4.1937 4.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.0598 0.1987 ( 7763 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3153 -7.3153 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2979 -6.2979 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6876 -5.6876 -5.6129 -5.6129 -5.1223 -5.1223 -5.0973 -5.0973 -4.0818 -4.0818 -4.0571 -4.0571 -3.5224 -3.5224 -3.5008 -3.5008 -2.0931 -2.0931 -1.9677 -1.9677 5.0667 5.0667 5.1382 5.1382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.3418 0.1987 ( 7776 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4452 -8.4452 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3155 -7.3155 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6873 -5.6873 -5.6125 -5.6125 -5.1219 -5.1219 -5.0971 -5.0971 -4.0822 -4.0822 -4.0574 -4.0574 -3.5235 -3.5235 -3.5018 -3.5018 -2.0930 -2.0930 -1.9677 -1.9677 4.8373 4.8373 4.9300 4.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.6238 0.1987 ( 7770 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2196 -7.2196 -7.2025 -7.2025 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4388 -5.4388 -5.4165 -5.4165 -5.2591 -5.2591 -5.1990 -5.1990 -4.8439 -4.8439 -4.7565 -4.7565 -3.9588 -3.9588 -3.9364 -3.9364 -3.8718 -3.8718 -3.8517 -3.8517 -2.3342 -2.3342 -2.1661 -2.1661 4.0382 4.0382 4.1680 4.1680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-1.9059 0.1987 ( 7781 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1892 -8.1892 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0189 -7.0189 -7.0082 -7.0082 -6.8576 -6.8576 -6.8497 -6.8497 -6.7165 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-3.5914 -1.5632 -1.5632 -1.5622 -1.5622 2.1135 2.1135 2.4101 2.4101 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 0.0301 0.0301 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2136 0.1987 ( 7793 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9653 -6.9653 -6.9568 -6.9568 -6.4593 -6.4593 -6.4539 -6.4539 -6.3411 -6.3411 -6.3320 -6.3320 -5.1267 -5.1267 -5.0877 -5.0877 -5.0493 -5.0493 -5.0118 -5.0118 -4.4313 -4.4313 -4.3995 -4.3995 -4.1822 -4.1822 -4.0417 -4.0417 -3.6764 -3.6764 -3.6326 -3.6326 -1.9093 -1.9093 -1.8704 -1.8704 2.2954 2.2954 2.5771 2.5771 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 0.3414 0.3414 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.4957 0.1987 ( 7771 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1630 -8.1630 -7.8972 -7.8972 -7.8291 -7.8291 -7.0188 -7.0188 -7.0080 -7.0080 -6.8569 -6.8569 -6.8490 -6.8490 -6.7162 -6.7162 -6.7105 -6.7105 -5.3343 -5.3343 -5.3167 -5.3167 -4.5846 -4.5846 -4.5389 -4.5389 -4.4653 -4.4653 -4.4366 -4.4366 -4.3416 -4.3416 -4.2963 -4.2963 -3.7883 -3.7883 -3.7512 -3.7512 -2.4126 -2.4126 -2.2675 -2.2675 2.9725 2.9725 3.2135 3.2135 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 0.9995 0.9995 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.0369 0.1987 ( 7767 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3661 -7.3661 -7.3154 -7.3154 -7.2884 -7.2884 -6.3902 -6.3902 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6875 -5.6875 -5.6128 -5.6128 -5.1221 -5.1221 -5.0972 -5.0972 -4.0819 -4.0819 -4.0572 -4.0572 -3.5228 -3.5228 -3.5012 -3.5012 -2.0930 -2.0930 -1.9677 -1.9677 4.9565 4.9565 5.0399 5.0399 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 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 =-0.4444-1.3190 0.1987 ( 7771 PWs) bands (ev): -20.0222 -20.0222 -20.0084 -20.0084 -19.7592 -19.7592 -19.7442 -19.7442 -8.4453 -8.4453 -8.4292 -8.4292 -7.3943 -7.3943 -7.3662 -7.3662 -7.3154 -7.3154 -7.2884 -7.2884 -6.3903 -6.3903 -6.3502 -6.3502 -6.2980 -6.2980 -6.2956 -6.2956 -6.2252 -6.2252 -6.1784 -6.1784 -5.6874 -5.6874 -5.6126 -5.6126 -5.1220 -5.1220 -5.0972 -5.0972 -4.0821 -4.0821 -4.0573 -4.0573 -3.5232 -3.5232 -3.5015 -3.5015 -2.0930 -2.0930 -1.9677 -1.9677 4.8773 4.8773 4.9672 4.9672 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 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 =-0.4444-1.6010 0.1987 ( 7755 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2195 -7.2195 -7.2024 -7.2024 -7.0946 -7.0946 -7.0478 -7.0478 -6.4848 -6.4848 -6.4814 -6.4814 -5.4390 -5.4390 -5.4167 -5.4167 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9586 -3.9586 -3.9361 -3.9361 -3.8714 -3.8714 -3.8513 -3.8513 -2.3342 -2.3342 -2.1661 -2.1661 4.0339 4.0339 4.1718 4.1718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-1.8831 0.1987 ( 7781 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1892 -8.1892 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0189 -7.0189 -7.0082 -7.0082 -6.8576 -6.8576 -6.8497 -6.8497 -6.7165 -6.7165 -6.7108 -6.7108 -5.3321 -5.3321 -5.3146 -5.3146 -4.5846 -4.5846 -4.5389 -4.5389 -4.4694 -4.4694 -4.4401 -4.4401 -4.3417 -4.3417 -4.2963 -4.2963 -3.7898 -3.7898 -3.7522 -3.7522 -2.4120 -2.4120 -2.2672 -2.2672 3.2613 3.2613 3.4249 3.4249 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 0.9995 0.9995 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-2.1651 0.1987 ( 7788 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9657 -6.9657 -6.9570 -6.9570 -6.4599 -6.4599 -6.4544 -6.4544 -6.3410 -6.3410 -6.3319 -6.3319 -5.1293 -5.1293 -5.0902 -5.0902 -5.0490 -5.0490 -5.0112 -5.0112 -4.4311 -4.4311 -4.3994 -4.3994 -4.1821 -4.1821 -4.0416 -4.0416 -3.6779 -3.6779 -3.6336 -3.6336 -1.9090 -1.9090 -1.8702 -1.8702 2.7969 2.7969 2.8652 2.8652 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 0.3670 0.3670 0.0219 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.0912 0.1987 ( 7808 PWs) bands (ev): -20.8426 -20.8426 -20.8229 -20.8229 -19.8739 -19.8739 -19.8468 -19.8468 -8.5423 -8.5423 -8.4630 -8.4630 -8.2486 -8.2486 -8.2428 -8.2428 -7.0342 -7.0342 -7.0244 -7.0244 -6.2286 -6.2286 -6.2241 -6.2241 -6.0824 -6.0824 -6.0781 -6.0781 -5.5248 -5.5248 -5.4817 -5.4817 -4.8806 -4.8806 -4.8048 -4.8048 -4.3710 -4.3710 -4.2851 -4.2851 -4.2678 -4.2678 -4.0905 -4.0905 -3.6390 -3.6390 -3.5920 -3.5920 -1.5632 -1.5632 -1.5622 -1.5622 2.3947 2.3947 2.6659 2.6659 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 0.0321 0.0321 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.1908 0.1987 ( 7787 PWs) bands (ev): -20.7532 -20.7532 -20.7339 -20.7339 -19.8598 -19.8598 -19.8340 -19.8340 -8.3951 -8.3951 -8.3376 -8.3376 -8.2188 -8.2188 -8.2042 -8.2042 -6.9656 -6.9656 -6.9569 -6.9569 -6.4597 -6.4597 -6.4542 -6.4542 -6.3410 -6.3410 -6.3319 -6.3319 -5.1286 -5.1286 -5.0895 -5.0895 -5.0491 -5.0491 -5.0113 -5.0113 -4.4312 -4.4312 -4.3994 -4.3994 -4.1822 -4.1822 -4.0416 -4.0416 -3.6775 -3.6775 -3.6333 -3.6333 -1.9091 -1.9091 -1.8703 -1.8703 2.5318 2.5318 2.7799 2.7799 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 0.3596 0.3596 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.4729 0.1987 ( 7789 PWs) bands (ev): -20.5163 -20.5163 -20.4984 -20.4984 -19.8245 -19.8245 -19.8021 -19.8021 -8.1893 -8.1893 -8.1629 -8.1629 -7.8971 -7.8971 -7.8291 -7.8291 -7.0188 -7.0188 -7.0081 -7.0081 -6.8573 -6.8573 -6.8495 -6.8495 -6.7164 -6.7164 -6.7107 -6.7107 -5.3330 -5.3330 -5.3154 -5.3154 -4.5846 -4.5846 -4.5389 -4.5389 -4.4678 -4.4678 -4.4387 -4.4387 -4.3416 -4.3416 -4.2963 -4.2963 -3.7892 -3.7892 -3.7518 -3.7518 -2.4123 -2.4123 -2.2673 -2.2673 3.1148 3.1148 3.3227 3.3227 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 0.9995 0.9995 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444-0.7549 0.1987 ( 7753 PWs) bands (ev): -20.2261 -20.2261 -20.2103 -20.2103 -19.7848 -19.7848 -19.7667 -19.7667 -7.9420 -7.9420 -7.9318 -7.9318 -7.8504 -7.8504 -7.8185 -7.8185 -7.2193 -7.2193 -7.2023 -7.2023 -7.0945 -7.0945 -7.0478 -7.0478 -6.4847 -6.4847 -6.4813 -6.4813 -5.4396 -5.4396 -5.4173 -5.4173 -5.2591 -5.2591 -5.1990 -5.1990 -4.8440 -4.8440 -4.7565 -4.7565 -3.9580 -3.9580 -3.9355 -3.9355 -3.8705 -3.8705 -3.8503 -3.8503 -2.3344 -2.3344 -2.1662 -2.1662 4.0235 4.0235 4.1817 4.1817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -3.6853 ev ! total energy = -374.45037156 Ry Harris-Foulkes estimate = -374.45037157 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -499.06313446 Ry hartree contribution = 278.59967938 Ry xc contribution = -117.56555161 Ry ewald contribution = -36.42097214 Ry smearing contrib. (-TS) = -0.00039272 Ry convergence has been achieved in 18 iterations Writing output data file CuO2.save init_run : 29.20s CPU 38.15s WALL ( 1 calls) electrons : 927.64s CPU 935.67s WALL ( 1 calls) Called by init_run: wfcinit : 17.75s CPU 18.61s WALL ( 1 calls) potinit : 0.77s CPU 1.68s WALL ( 1 calls) Called by electrons: c_bands : 780.38s CPU 785.42s WALL ( 18 calls) sum_band : 141.19s CPU 142.59s WALL ( 18 calls) v_of_rho : 0.59s CPU 1.23s WALL ( 19 calls) v_h : 0.06s CPU 0.07s WALL ( 19 calls) v_xc : 0.53s CPU 1.04s WALL ( 19 calls) newd : 5.11s CPU 5.25s WALL ( 19 calls) mix_rho : 0.73s CPU 1.31s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.57s CPU 2.28s WALL ( 4514 calls) cegterg : 753.48s CPU 758.16s WALL ( 2196 calls) Called by sum_band: sum_band:bec : 5.69s CPU 6.60s WALL ( 2196 calls) addusdens : 2.02s CPU 2.03s WALL ( 18 calls) Called by *egterg: h_psi : 521.70s CPU 527.23s WALL ( 7241 calls) s_psi : 29.44s CPU 29.56s WALL ( 7241 calls) g_psi : 0.88s CPU 0.87s WALL ( 4923 calls) cdiaghg : 99.23s CPU 98.54s WALL ( 7119 calls) cegterg:over : 49.42s CPU 48.08s WALL ( 4923 calls) cegterg:upda : 12.18s CPU 13.91s WALL ( 4923 calls) cegterg:last : 6.70s CPU 7.43s WALL ( 2204 calls) Called by h_psi: h_psi:vloc : 456.36s CPU 460.26s WALL ( 7241 calls) h_psi:vnl : 64.45s CPU 65.60s WALL ( 7241 calls) add_vuspsi : 21.54s CPU 24.26s WALL ( 7241 calls) General routines calbec : 59.94s CPU 57.63s WALL ( 9437 calls) fft : 1.35s CPU 2.31s WALL ( 573 calls) ffts : 0.13s CPU 0.12s WALL ( 148 calls) fftw : 501.27s CPU 504.32s WALL ( 1475964 calls) interpolate : 0.61s CPU 0.61s WALL ( 148 calls) Parallel routines fft_scatter : 235.84s CPU 237.64s WALL ( 1476685 calls) PWSCF : 16m20.31s CPU 19m 5.76s WALL This run was terminated on: 12:18: 6 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=