Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:34:13 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 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 23 12 4 769 294 64 Max 25 13 5 773 313 69 Sum 743 393 143 24703 9713 2121 bravais-lattice index = 14 lattice parameter (alat) = 6.5217 a.u. unit-cell volume = 247.1674 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 6.521734 celldm(2)= 1.000000 celldm(3)= 1.328252 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.741599 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.741599 0.670844 0.000000 ) a(3) = ( 0.000000 0.000000 1.328252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.105471 -0.000000 ) b(2) = ( 0.000000 1.490660 -0.000000 ) b(3) = ( 0.000000 0.000000 0.752869 ) PseudoPot. # 1 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6641258 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 156 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.1505739), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.3011478), wk = 0.0040000 k( 4) = ( 0.0000000 0.1490660 -0.0000000), wk = 0.0040000 k( 5) = ( 0.0000000 0.1490660 0.1505739), wk = 0.0080000 k( 6) = ( 0.0000000 0.1490660 0.3011478), wk = 0.0080000 k( 7) = ( 0.0000000 0.2981319 -0.0000000), wk = 0.0040000 k( 8) = ( 0.0000000 0.2981319 0.1505739), wk = 0.0080000 k( 9) = ( 0.0000000 0.2981319 0.3011478), wk = 0.0080000 k( 10) = ( 0.0000000 0.4471979 -0.0000000), wk = 0.0040000 k( 11) = ( 0.0000000 0.4471979 0.1505739), wk = 0.0080000 k( 12) = ( 0.0000000 0.4471979 0.3011478), wk = 0.0080000 k( 13) = ( 0.0000000 0.5962638 -0.0000000), wk = 0.0040000 k( 14) = ( 0.0000000 0.5962638 0.1505739), wk = 0.0080000 k( 15) = ( 0.0000000 0.5962638 0.3011478), wk = 0.0080000 k( 16) = ( 0.0000000 -0.7453298 0.0000000), wk = 0.0020000 k( 17) = ( 0.0000000 -0.7453298 0.1505739), wk = 0.0040000 k( 18) = ( 0.0000000 -0.7453298 0.3011478), wk = 0.0040000 k( 19) = ( 0.1000000 0.1105471 -0.0000000), wk = 0.0040000 k( 20) = ( 0.1000000 0.1105471 0.1505739), wk = 0.0080000 k( 21) = ( 0.1000000 0.1105471 0.3011478), wk = 0.0080000 k( 22) = ( 0.1000000 0.2596131 -0.0000000), wk = 0.0040000 k( 23) = ( 0.1000000 0.2596131 0.1505739), wk = 0.0080000 k( 24) = ( 0.1000000 0.2596131 0.3011478), wk = 0.0080000 k( 25) = ( 0.1000000 0.4086790 -0.0000000), wk = 0.0040000 k( 26) = ( 0.1000000 0.4086790 0.1505739), wk = 0.0080000 k( 27) = ( 0.1000000 0.4086790 0.3011478), wk = 0.0080000 k( 28) = ( 0.1000000 0.5577450 -0.0000000), wk = 0.0040000 k( 29) = ( 0.1000000 0.5577450 0.1505739), wk = 0.0080000 k( 30) = ( 0.1000000 0.5577450 0.3011478), wk = 0.0080000 k( 31) = ( 0.1000000 0.7068109 -0.0000000), wk = 0.0040000 k( 32) = ( 0.1000000 0.7068109 0.1505739), wk = 0.0080000 k( 33) = ( 0.1000000 0.7068109 0.3011478), wk = 0.0080000 k( 34) = ( 0.1000000 -0.6347827 0.0000000), wk = 0.0040000 k( 35) = ( 0.1000000 -0.6347827 0.1505739), wk = 0.0080000 k( 36) = ( 0.1000000 -0.6347827 0.3011478), wk = 0.0080000 k( 37) = ( 0.1000000 -0.4857167 0.0000000), wk = 0.0040000 k( 38) = ( 0.1000000 -0.4857167 0.1505739), wk = 0.0080000 k( 39) = ( 0.1000000 -0.4857167 0.3011478), wk = 0.0080000 k( 40) = ( 0.1000000 -0.3366508 0.0000000), wk = 0.0040000 k( 41) = ( 0.1000000 -0.3366508 0.1505739), wk = 0.0080000 k( 42) = ( 0.1000000 -0.3366508 0.3011478), wk = 0.0080000 k( 43) = ( 0.1000000 -0.1875848 0.0000000), wk = 0.0040000 k( 44) = ( 0.1000000 -0.1875848 0.1505739), wk = 0.0080000 k( 45) = ( 0.1000000 -0.1875848 0.3011478), wk = 0.0080000 k( 46) = ( 0.1000000 -0.0385189 -0.0000000), wk = 0.0040000 k( 47) = ( 0.1000000 -0.0385189 0.1505739), wk = 0.0080000 k( 48) = ( 0.1000000 -0.0385189 0.3011478), wk = 0.0080000 k( 49) = ( 0.2000000 0.2210942 -0.0000000), wk = 0.0040000 k( 50) = ( 0.2000000 0.2210942 0.1505739), wk = 0.0080000 k( 51) = ( 0.2000000 0.2210942 0.3011478), wk = 0.0080000 k( 52) = ( 0.2000000 0.3701602 -0.0000000), wk = 0.0040000 k( 53) = ( 0.2000000 0.3701602 0.1505739), wk = 0.0080000 k( 54) = ( 0.2000000 0.3701602 0.3011478), wk = 0.0080000 k( 55) = ( 0.2000000 0.5192261 -0.0000000), wk = 0.0040000 k( 56) = ( 0.2000000 0.5192261 0.1505739), wk = 0.0080000 k( 57) = ( 0.2000000 0.5192261 0.3011478), wk = 0.0080000 k( 58) = ( 0.2000000 0.6682921 -0.0000000), wk = 0.0040000 k( 59) = ( 0.2000000 0.6682921 0.1505739), wk = 0.0080000 k( 60) = ( 0.2000000 0.6682921 0.3011478), wk = 0.0080000 k( 61) = ( 0.2000000 0.8173580 -0.0000000), wk = 0.0040000 k( 62) = ( 0.2000000 0.8173580 0.1505739), wk = 0.0080000 k( 63) = ( 0.2000000 0.8173580 0.3011478), wk = 0.0080000 k( 64) = ( 0.2000000 -0.5242356 0.0000000), wk = 0.0040000 k( 65) = ( 0.2000000 -0.5242356 0.1505739), wk = 0.0080000 k( 66) = ( 0.2000000 -0.5242356 0.3011478), wk = 0.0080000 k( 67) = ( 0.2000000 -0.3751696 0.0000000), wk = 0.0040000 k( 68) = ( 0.2000000 -0.3751696 0.1505739), wk = 0.0080000 k( 69) = ( 0.2000000 -0.3751696 0.3011478), wk = 0.0080000 k( 70) = ( 0.2000000 -0.2261037 0.0000000), wk = 0.0040000 k( 71) = ( 0.2000000 -0.2261037 0.1505739), wk = 0.0080000 k( 72) = ( 0.2000000 -0.2261037 0.3011478), wk = 0.0080000 k( 73) = ( 0.2000000 -0.0770377 -0.0000000), wk = 0.0040000 k( 74) = ( 0.2000000 -0.0770377 0.1505739), wk = 0.0080000 k( 75) = ( 0.2000000 -0.0770377 0.3011478), wk = 0.0080000 k( 76) = ( 0.2000000 0.0720282 -0.0000000), wk = 0.0040000 k( 77) = ( 0.2000000 0.0720282 0.1505739), wk = 0.0080000 k( 78) = ( 0.2000000 0.0720282 0.3011478), wk = 0.0080000 k( 79) = ( 0.3000000 0.3316413 -0.0000000), wk = 0.0040000 k( 80) = ( 0.3000000 0.3316413 0.1505739), wk = 0.0080000 k( 81) = ( 0.3000000 0.3316413 0.3011478), wk = 0.0080000 k( 82) = ( 0.3000000 0.4807073 -0.0000000), wk = 0.0040000 k( 83) = ( 0.3000000 0.4807073 0.1505739), wk = 0.0080000 k( 84) = ( 0.3000000 0.4807073 0.3011478), wk = 0.0080000 k( 85) = ( 0.3000000 0.6297732 -0.0000000), wk = 0.0040000 k( 86) = ( 0.3000000 0.6297732 0.1505739), wk = 0.0080000 k( 87) = ( 0.3000000 0.6297732 0.3011478), wk = 0.0080000 k( 88) = ( 0.3000000 0.7788392 -0.0000000), wk = 0.0040000 k( 89) = ( 0.3000000 0.7788392 0.1505739), wk = 0.0080000 k( 90) = ( 0.3000000 0.7788392 0.3011478), wk = 0.0080000 k( 91) = ( 0.3000000 0.9279051 -0.0000000), wk = 0.0040000 k( 92) = ( 0.3000000 0.9279051 0.1505739), wk = 0.0080000 k( 93) = ( 0.3000000 0.9279051 0.3011478), wk = 0.0080000 k( 94) = ( 0.3000000 -0.4136885 0.0000000), wk = 0.0040000 k( 95) = ( 0.3000000 -0.4136885 0.1505739), wk = 0.0080000 k( 96) = ( 0.3000000 -0.4136885 0.3011478), wk = 0.0080000 k( 97) = ( 0.3000000 -0.2646226 0.0000000), wk = 0.0040000 k( 98) = ( 0.3000000 -0.2646226 0.1505739), wk = 0.0080000 k( 99) = ( 0.3000000 -0.2646226 0.3011478), wk = 0.0080000 k( 100) = ( 0.3000000 -0.1155566 -0.0000000), wk = 0.0040000 k( 101) = ( 0.3000000 -0.1155566 0.1505739), wk = 0.0080000 k( 102) = ( 0.3000000 -0.1155566 0.3011478), wk = 0.0080000 k( 103) = ( 0.3000000 0.0335094 -0.0000000), wk = 0.0040000 k( 104) = ( 0.3000000 0.0335094 0.1505739), wk = 0.0080000 k( 105) = ( 0.3000000 0.0335094 0.3011478), wk = 0.0080000 k( 106) = ( 0.3000000 0.1825753 -0.0000000), wk = 0.0040000 k( 107) = ( 0.3000000 0.1825753 0.1505739), wk = 0.0080000 k( 108) = ( 0.3000000 0.1825753 0.3011478), wk = 0.0080000 k( 109) = ( 0.4000000 0.4421884 -0.0000000), wk = 0.0040000 k( 110) = ( 0.4000000 0.4421884 0.1505739), wk = 0.0080000 k( 111) = ( 0.4000000 0.4421884 0.3011478), wk = 0.0080000 k( 112) = ( 0.4000000 0.5912544 -0.0000000), wk = 0.0040000 k( 113) = ( 0.4000000 0.5912544 0.1505739), wk = 0.0080000 k( 114) = ( 0.4000000 0.5912544 0.3011478), wk = 0.0080000 k( 115) = ( 0.4000000 0.7403203 -0.0000000), wk = 0.0040000 k( 116) = ( 0.4000000 0.7403203 0.1505739), wk = 0.0080000 k( 117) = ( 0.4000000 0.7403203 0.3011478), wk = 0.0080000 k( 118) = ( 0.4000000 0.8893863 -0.0000000), wk = 0.0040000 k( 119) = ( 0.4000000 0.8893863 0.1505739), wk = 0.0080000 k( 120) = ( 0.4000000 0.8893863 0.3011478), wk = 0.0080000 k( 121) = ( 0.4000000 1.0384522 -0.0000000), wk = 0.0040000 k( 122) = ( 0.4000000 1.0384522 0.1505739), wk = 0.0080000 k( 123) = ( 0.4000000 1.0384522 0.3011478), wk = 0.0080000 k( 124) = ( 0.4000000 -0.3031414 0.0000000), wk = 0.0040000 k( 125) = ( 0.4000000 -0.3031414 0.1505739), wk = 0.0080000 k( 126) = ( 0.4000000 -0.3031414 0.3011478), wk = 0.0080000 k( 127) = ( 0.4000000 -0.1540755 -0.0000000), wk = 0.0040000 k( 128) = ( 0.4000000 -0.1540755 0.1505739), wk = 0.0080000 k( 129) = ( 0.4000000 -0.1540755 0.3011478), wk = 0.0080000 k( 130) = ( 0.4000000 -0.0050095 -0.0000000), wk = 0.0040000 k( 131) = ( 0.4000000 -0.0050095 0.1505739), wk = 0.0080000 k( 132) = ( 0.4000000 -0.0050095 0.3011478), wk = 0.0080000 k( 133) = ( 0.4000000 0.1440565 -0.0000000), wk = 0.0040000 k( 134) = ( 0.4000000 0.1440565 0.1505739), wk = 0.0080000 k( 135) = ( 0.4000000 0.1440565 0.3011478), wk = 0.0080000 k( 136) = ( 0.4000000 0.2931224 -0.0000000), wk = 0.0040000 k( 137) = ( 0.4000000 0.2931224 0.1505739), wk = 0.0080000 k( 138) = ( 0.4000000 0.2931224 0.3011478), wk = 0.0080000 k( 139) = ( -0.5000000 -0.5527355 0.0000000), wk = 0.0020000 k( 140) = ( -0.5000000 -0.5527355 0.1505739), wk = 0.0040000 k( 141) = ( -0.5000000 -0.5527355 0.3011478), wk = 0.0040000 k( 142) = ( -0.5000000 -0.4036695 0.0000000), wk = 0.0040000 k( 143) = ( -0.5000000 -0.4036695 0.1505739), wk = 0.0080000 k( 144) = ( -0.5000000 -0.4036695 0.3011478), wk = 0.0080000 k( 145) = ( -0.5000000 -0.2546036 0.0000000), wk = 0.0040000 k( 146) = ( -0.5000000 -0.2546036 0.1505739), wk = 0.0080000 k( 147) = ( -0.5000000 -0.2546036 0.3011478), wk = 0.0080000 k( 148) = ( -0.5000000 -0.1055376 0.0000000), wk = 0.0040000 k( 149) = ( -0.5000000 -0.1055376 0.1505739), wk = 0.0080000 k( 150) = ( -0.5000000 -0.1055376 0.3011478), wk = 0.0080000 k( 151) = ( -0.5000000 0.0435284 0.0000000), wk = 0.0040000 k( 152) = ( -0.5000000 0.0435284 0.1505739), wk = 0.0080000 k( 153) = ( -0.5000000 0.0435284 0.3011478), wk = 0.0080000 k( 154) = ( -0.5000000 -1.2980653 0.0000000), wk = 0.0020000 k( 155) = ( -0.5000000 -1.2980653 0.1505739), wk = 0.0040000 k( 156) = ( -0.5000000 -1.2980653 0.3011478), wk = 0.0040000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000 k( 4) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0040000 k( 5) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0080000 k( 6) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0080000 k( 7) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0040000 k( 8) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0080000 k( 9) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0080000 k( 10) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0040000 k( 11) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0080000 k( 12) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0080000 k( 13) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0040000 k( 14) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0080000 k( 15) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0080000 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0020000 k( 17) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0040000 k( 18) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0040000 k( 19) = ( 0.1000000 -0.0000000 0.0000000), wk = 0.0040000 k( 20) = ( 0.1000000 -0.0000000 0.2000000), wk = 0.0080000 k( 21) = ( 0.1000000 -0.0000000 0.4000000), wk = 0.0080000 k( 22) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0040000 k( 23) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0080000 k( 24) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0080000 k( 25) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0040000 k( 26) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0080000 k( 27) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0080000 k( 28) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0040000 k( 29) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0080000 k( 30) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0080000 k( 31) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0040000 k( 32) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0080000 k( 33) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0080000 k( 34) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0040000 k( 35) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0080000 k( 36) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0080000 k( 37) = ( 0.1000000 -0.4000000 0.0000000), wk = 0.0040000 k( 38) = ( 0.1000000 -0.4000000 0.2000000), wk = 0.0080000 k( 39) = ( 0.1000000 -0.4000000 0.4000000), wk = 0.0080000 k( 40) = ( 0.1000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 41) = ( 0.1000000 -0.3000000 0.2000000), wk = 0.0080000 k( 42) = ( 0.1000000 -0.3000000 0.4000000), wk = 0.0080000 k( 43) = ( 0.1000000 -0.2000000 0.0000000), wk = 0.0040000 k( 44) = ( 0.1000000 -0.2000000 0.2000000), wk = 0.0080000 k( 45) = ( 0.1000000 -0.2000000 0.4000000), wk = 0.0080000 k( 46) = ( 0.1000000 -0.1000000 0.0000000), wk = 0.0040000 k( 47) = ( 0.1000000 -0.1000000 0.2000000), wk = 0.0080000 k( 48) = ( 0.1000000 -0.1000000 0.4000000), wk = 0.0080000 k( 49) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0040000 k( 50) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0080000 k( 51) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0080000 k( 52) = ( 0.2000000 0.1000000 -0.0000000), wk = 0.0040000 k( 53) = ( 0.2000000 0.1000000 0.2000000), wk = 0.0080000 k( 54) = ( 0.2000000 0.1000000 0.4000000), wk = 0.0080000 k( 55) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0040000 k( 56) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0080000 k( 57) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0080000 k( 58) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0040000 k( 59) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0080000 k( 60) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0080000 k( 61) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0040000 k( 62) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0080000 k( 63) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0080000 k( 64) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0040000 k( 65) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0080000 k( 66) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0080000 k( 67) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0040000 k( 68) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0080000 k( 69) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0080000 k( 70) = ( 0.2000000 -0.3000000 0.0000000), wk = 0.0040000 k( 71) = ( 0.2000000 -0.3000000 0.2000000), wk = 0.0080000 k( 72) = ( 0.2000000 -0.3000000 0.4000000), wk = 0.0080000 k( 73) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0040000 k( 74) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0080000 k( 75) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0080000 k( 76) = ( 0.2000000 -0.1000000 0.0000000), wk = 0.0040000 k( 77) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0080000 k( 78) = ( 0.2000000 -0.1000000 0.4000000), wk = 0.0080000 k( 79) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0040000 k( 80) = ( 0.3000000 -0.0000000 0.2000000), wk = 0.0080000 k( 81) = ( 0.3000000 -0.0000000 0.4000000), wk = 0.0080000 k( 82) = ( 0.3000000 0.1000000 -0.0000000), wk = 0.0040000 k( 83) = ( 0.3000000 0.1000000 0.2000000), wk = 0.0080000 k( 84) = ( 0.3000000 0.1000000 0.4000000), wk = 0.0080000 k( 85) = ( 0.3000000 0.2000000 -0.0000000), wk = 0.0040000 k( 86) = ( 0.3000000 0.2000000 0.2000000), wk = 0.0080000 k( 87) = ( 0.3000000 0.2000000 0.4000000), wk = 0.0080000 k( 88) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0040000 k( 89) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0080000 k( 90) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0080000 k( 91) = ( 0.3000000 0.4000000 -0.0000000), wk = 0.0040000 k( 92) = ( 0.3000000 0.4000000 0.2000000), wk = 0.0080000 k( 93) = ( 0.3000000 0.4000000 0.4000000), wk = 0.0080000 k( 94) = ( 0.3000000 -0.5000000 0.0000000), wk = 0.0040000 k( 95) = ( 0.3000000 -0.5000000 0.2000000), wk = 0.0080000 k( 96) = ( 0.3000000 -0.5000000 0.4000000), wk = 0.0080000 k( 97) = ( 0.3000000 -0.4000000 0.0000000), wk = 0.0040000 k( 98) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0080000 k( 99) = ( 0.3000000 -0.4000000 0.4000000), wk = 0.0080000 k( 100) = ( 0.3000000 -0.3000000 -0.0000000), wk = 0.0040000 k( 101) = ( 0.3000000 -0.3000000 0.2000000), wk = 0.0080000 k( 102) = ( 0.3000000 -0.3000000 0.4000000), wk = 0.0080000 k( 103) = ( 0.3000000 -0.2000000 -0.0000000), wk = 0.0040000 k( 104) = ( 0.3000000 -0.2000000 0.2000000), wk = 0.0080000 k( 105) = ( 0.3000000 -0.2000000 0.4000000), wk = 0.0080000 k( 106) = ( 0.3000000 -0.1000000 -0.0000000), wk = 0.0040000 k( 107) = ( 0.3000000 -0.1000000 0.2000000), wk = 0.0080000 k( 108) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0080000 k( 109) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0040000 k( 110) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0080000 k( 111) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0080000 k( 112) = ( 0.4000000 0.1000000 0.0000000), wk = 0.0040000 k( 113) = ( 0.4000000 0.1000000 0.2000000), wk = 0.0080000 k( 114) = ( 0.4000000 0.1000000 0.4000000), wk = 0.0080000 k( 115) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0040000 k( 116) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0080000 k( 117) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0080000 k( 118) = ( 0.4000000 0.3000000 0.0000000), wk = 0.0040000 k( 119) = ( 0.4000000 0.3000000 0.2000000), wk = 0.0080000 k( 120) = ( 0.4000000 0.3000000 0.4000000), wk = 0.0080000 k( 121) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0040000 k( 122) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0080000 k( 123) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0080000 k( 124) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0040000 k( 125) = ( 0.4000000 -0.5000000 0.2000000), wk = 0.0080000 k( 126) = ( 0.4000000 -0.5000000 0.4000000), wk = 0.0080000 k( 127) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0040000 k( 128) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0080000 k( 129) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0080000 k( 130) = ( 0.4000000 -0.3000000 0.0000000), wk = 0.0040000 k( 131) = ( 0.4000000 -0.3000000 0.2000000), wk = 0.0080000 k( 132) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0080000 k( 133) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0040000 k( 134) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0080000 k( 135) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0080000 k( 136) = ( 0.4000000 -0.1000000 0.0000000), wk = 0.0040000 k( 137) = ( 0.4000000 -0.1000000 0.2000000), wk = 0.0080000 k( 138) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0080000 k( 139) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0020000 k( 140) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0040000 k( 141) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0040000 k( 142) = ( -0.5000000 0.1000000 -0.0000000), wk = 0.0040000 k( 143) = ( -0.5000000 0.1000000 0.2000000), wk = 0.0080000 k( 144) = ( -0.5000000 0.1000000 0.4000000), wk = 0.0080000 k( 145) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0040000 k( 146) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0080000 k( 147) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0080000 k( 148) = ( -0.5000000 0.3000000 -0.0000000), wk = 0.0040000 k( 149) = ( -0.5000000 0.3000000 0.2000000), wk = 0.0080000 k( 150) = ( -0.5000000 0.3000000 0.4000000), wk = 0.0080000 k( 151) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0040000 k( 152) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0080000 k( 153) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0080000 k( 154) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0020000 k( 155) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0040000 k( 156) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0040000 Dense grid: 24703 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 9713 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 88, 36) NL pseudopotentials 0.06 Mb ( 44, 84) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 770) G-vector shells 0.00 Mb ( 395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 88, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.09 Mb ( 84, 2, 36) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 27.99989, renormalised to 28.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 12.7 secs total energy = -106.25438525 Ry Harris-Foulkes estimate = -106.39432294 Ry estimated scf accuracy < 0.45309623 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 18.4 secs total energy = -106.26111088 Ry Harris-Foulkes estimate = -106.28566306 Ry estimated scf accuracy < 0.09261261 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.2 secs total energy = -106.26513844 Ry Harris-Foulkes estimate = -106.27073988 Ry estimated scf accuracy < 0.01975280 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 2.6 total cpu time spent up to now is 34.7 secs total energy = -106.26756079 Ry Harris-Foulkes estimate = -106.27024490 Ry estimated scf accuracy < 0.00692796 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 1.7 total cpu time spent up to now is 40.9 secs total energy = -106.26767826 Ry Harris-Foulkes estimate = -106.26816015 Ry estimated scf accuracy < 0.00095050 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 2.9 total cpu time spent up to now is 50.0 secs total energy = -106.26790610 Ry Harris-Foulkes estimate = -106.26794370 Ry estimated scf accuracy < 0.00007339 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -106.26791946 Ry Harris-Foulkes estimate = -106.26792007 Ry estimated scf accuracy < 0.00000195 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 65.2 secs total energy = -106.26791995 Ry Harris-Foulkes estimate = -106.26791992 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-10, avg # of iterations = 1.9 total cpu time spent up to now is 71.6 secs total energy = -106.26791998 Ry Harris-Foulkes estimate = -106.26791997 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1219 PWs) bands (ev): -12.4697 -12.4697 -9.3215 -9.3215 -5.5764 -5.5764 -2.0293 -2.0293 0.0681 0.0681 0.3111 0.3111 1.8069 1.8069 4.2034 4.2034 5.3121 5.3121 6.1673 6.1673 8.0839 8.0839 10.0548 10.0548 10.1998 10.1998 12.0825 12.0825 16.1483 16.1483 16.4756 16.4756 19.3833 19.3833 20.7195 20.7195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1506 ( 1212 PWs) bands (ev): -12.2825 -12.2825 -9.8848 -9.8848 -4.8472 -4.8472 -1.9168 -1.9168 -0.4153 -0.4153 0.0362 0.0362 2.0543 2.0543 4.1652 4.1652 5.3883 5.3883 6.0794 6.0794 8.4732 8.4732 9.9808 9.9808 10.2075 10.2075 11.8286 11.8286 16.0662 16.0662 16.2715 16.2715 19.0888 19.0888 19.8426 19.8426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3011 ( 1178 PWs) bands (ev): -11.7346 -11.7346 -10.8799 -10.8799 -3.4097 -3.4097 -2.0778 -2.0778 -1.0415 -1.0415 -0.5757 -0.5757 2.7634 2.7634 3.6575 3.6575 5.5926 5.5926 5.8562 5.8562 9.2404 9.2404 9.7122 9.7122 10.6369 10.6369 11.2454 11.2454 15.8050 15.8050 15.8206 15.8206 18.8824 18.8824 19.0170 19.0170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491-0.0000 ( 1218 PWs) bands (ev): -12.2878 -12.2878 -9.1793 -9.1792 -5.5070 -5.5066 -2.0512 -2.0510 -0.4378 -0.4362 0.7963 0.7978 2.0118 2.0128 4.0955 4.0961 4.5665 4.5679 5.5410 5.5418 8.2480 8.2492 9.6013 9.6043 10.2521 10.2543 11.6379 11.6385 16.8010 16.8028 17.1639 17.1655 19.5367 19.5393 19.9240 19.9258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491 0.1506 ( 1208 PWs) bands (ev): -12.1021 -12.1021 -9.7318 -9.7318 -4.8198 -4.8194 -1.9451 -1.9450 -0.7954 -0.7942 0.4953 0.4961 2.2186 2.2197 4.0981 4.0988 4.6310 4.6321 5.4277 5.4279 8.5684 8.5696 9.7011 9.7071 10.1105 10.1150 11.3773 11.3779 16.5624 16.5642 17.0043 17.0057 19.4156 19.4179 19.8067 19.8088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1491 0.3011 ( 1198 PWs) bands (ev): -11.5589 -11.5589 -10.7132 -10.7131 -3.4963 -3.4960 -2.2803 -2.2802 -0.9517 -0.9511 -0.2558 -0.2556 2.8803 2.8814 3.6976 3.6985 4.8295 4.8303 5.1338 5.1343 9.2346 9.2364 9.6979 9.7028 10.2555 10.2584 10.8008 10.8010 16.2289 16.2300 16.4997 16.5002 19.3314 19.3336 19.4800 19.4821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2981-0.0000 ( 1219 PWs) bands (ev): -11.7557 -11.7557 -8.7868 -8.7866 -5.3146 -5.3139 -2.1113 -2.1111 -0.9886 -0.9866 1.1570 1.1583 2.2778 2.2794 3.0992 3.1010 3.5703 3.5743 4.6070 4.6097 8.5701 8.5724 8.8308 8.8354 10.2131 10.2157 10.8296 10.8321 17.2649 17.2674 18.1631 18.1652 19.3253 19.3269 20.8673 20.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2981 0.1506 ( 1213 PWs) bands (ev): -11.5750 -11.5750 -9.3006 -9.3004 -4.7514 -4.7508 -2.1198 -2.1193 -1.0873 -1.0855 0.9239 0.9249 2.4210 2.4226 3.1713 3.1737 3.5809 3.5844 4.4890 4.4906 8.6359 8.6391 9.0330 9.0382 10.0582 10.0608 10.6138 10.6159 17.0437 17.0458 18.1259 18.1280 19.3884 19.3897 20.8759 20.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2981 0.3011 ( 1219 PWs) bands (ev): -11.0480 -11.0479 -10.2329 -10.2328 -3.6957 -3.6952 -2.6977 -2.6974 -0.6531 -0.6520 0.2081 0.2089 2.9676 2.9686 3.3547 3.3578 3.4742 3.4776 3.9958 3.9974 8.9780 8.9825 9.3163 9.3229 9.8133 9.8170 10.1955 10.1975 16.9427 16.9440 17.4696 17.4699 20.0762 20.0788 20.6555 20.6590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472-0.0000 ( 1220 PWs) bands (ev): -10.9247 -10.9246 -8.2854 -8.2851 -5.0206 -5.0195 -2.3940 -2.3938 -1.4486 -1.4459 0.6525 0.6531 1.7362 1.7367 2.3583 2.3618 3.0028 3.0050 4.3957 4.3981 8.1198 8.1221 9.0887 9.0961 9.6155 9.6187 10.8298 10.8322 17.1213 17.1236 17.5607 17.5631 20.1455 20.1489 20.3909 20.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.1506 ( 1219 PWs) bands (ev): -10.7547 -10.7547 -8.7037 -8.7035 -4.6702 -4.6693 -2.6097 -2.6091 -1.1708 -1.1685 0.4786 0.4796 1.7501 1.7507 2.5471 2.5505 2.9970 2.9994 4.2934 4.2951 8.0981 8.1002 9.0543 9.0607 9.6040 9.6063 10.6928 10.6950 17.0204 17.0226 17.9149 17.9172 19.6011 19.6022 20.5182 20.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4472 0.3011 ( 1232 PWs) bands (ev): -10.2630 -10.2630 -9.5181 -9.5180 -3.9642 -3.9636 -3.2095 -3.2091 -0.5217 -0.5200 0.0897 0.0909 1.9944 1.9951 2.4127 2.4141 3.3254 3.3282 3.8960 3.8979 8.2610 8.2640 8.6974 8.7016 9.8687 9.8703 10.3526 10.3545 17.2606 17.2625 17.8110 17.8122 19.6574 19.6601 20.3637 20.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5963-0.0000 ( 1227 PWs) bands (ev): -9.9355 -9.9355 -8.0216 -8.0214 -4.5676 -4.5663 -3.0021 -3.0018 -2.0655 -2.0635 -0.0850 -0.0850 1.2909 1.2917 2.0354 2.0380 2.8060 2.8066 4.3359 4.3371 7.9566 7.9594 8.8728 8.8760 9.6396 9.6418 11.2170 11.2193 16.9743 16.9751 17.5144 17.5160 19.1380 19.1424 19.7757 19.7782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5963 0.1506 ( 1224 PWs) bands (ev): -9.7881 -9.7881 -8.2467 -8.2465 -4.5400 -4.5391 -3.3439 -3.3432 -1.5416 -1.5395 -0.3169 -0.3160 1.4526 1.4534 2.1930 2.1956 2.8825 2.8838 4.2152 4.2165 7.8408 7.8427 8.6500 8.6528 9.8775 9.8791 11.0628 11.0646 16.7929 16.7940 17.9582 17.9595 19.0727 19.0768 19.6078 19.6110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5963 0.3011 ( 1220 PWs) bands (ev): -9.3733 -9.3732 -8.7899 -8.7897 -4.3149 -4.3144 -3.8610 -3.8606 -0.9011 -0.8994 -0.5911 -0.5898 1.7918 1.7922 2.1560 2.1572 3.2871 3.2891 3.8613 3.8628 7.7821 7.7832 8.1626 8.1647 10.3194 10.3210 10.7373 10.7389 17.1343 17.1358 17.7111 17.7127 19.2121 19.2146 19.6703 19.6730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7453 0.0000 ( 1220 PWs) bands (ev): -9.3104 -9.3104 -8.1472 -8.1472 -4.0379 -4.0379 -3.5234 -3.5234 -2.5227 -2.5227 -0.3609 -0.3609 1.5981 1.5981 1.6000 1.6000 2.7004 2.7004 4.2929 4.2929 7.9195 7.9195 8.7369 8.7369 9.7886 9.7886 11.4332 11.4332 17.1423 17.1423 17.7304 17.7304 18.1676 18.1676 19.7610 19.7610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7453 0.1506 ( 1226 PWs) bands (ev): -9.1905 -9.1904 -8.2269 -8.2268 -4.1397 -4.1393 -4.0494 -4.0488 -1.8475 -1.8461 -0.5885 -0.5877 1.6837 1.6842 1.8964 1.8982 2.7956 2.7965 4.1703 4.1712 7.7774 7.7797 8.4920 8.4931 10.0731 10.0742 11.2633 11.2634 16.8233 16.8240 17.9997 18.0000 18.5785 18.5801 19.3847 19.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7453 0.3011 ( 1224 PWs) bands (ev): -8.8722 -8.8720 -8.4901 -8.4899 -4.4251 -4.4245 -4.3612 -4.3606 -1.1593 -1.1577 -0.8597 -0.8584 1.8810 1.8822 2.0794 2.0821 3.2670 3.2673 3.8655 3.8669 7.6176 7.6204 7.9572 7.9593 10.5801 10.5816 10.9469 10.9478 17.0935 17.0937 17.5188 17.5193 19.1825 19.1842 19.2177 19.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1105-0.0000 ( 1218 PWs) bands (ev): -12.2878 -12.2878 -9.1793 -9.1792 -5.5070 -5.5066 -2.0512 -2.0510 -0.4378 -0.4362 0.7963 0.7978 2.0118 2.0128 4.0955 4.0961 4.5665 4.5679 5.5410 5.5418 8.2480 8.2492 9.6013 9.6043 10.2521 10.2543 11.6379 11.6385 16.8010 16.8028 17.1639 17.1655 19.5367 19.5393 19.9240 19.9258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1105 0.1506 ( 1208 PWs) bands (ev): -12.1021 -12.1021 -9.7318 -9.7318 -4.8198 -4.8194 -1.9451 -1.9450 -0.7954 -0.7942 0.4953 0.4961 2.2186 2.2197 4.0981 4.0988 4.6310 4.6321 5.4277 5.4279 8.5684 8.5696 9.7011 9.7071 10.1105 10.1150 11.3773 11.3779 16.5624 16.5642 17.0043 17.0057 19.4156 19.4179 19.8067 19.8088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1105 0.3011 ( 1198 PWs) bands (ev): -11.5589 -11.5589 -10.7132 -10.7131 -3.4963 -3.4960 -2.2803 -2.2802 -0.9517 -0.9511 -0.2558 -0.2556 2.8803 2.8814 3.6976 3.6985 4.8295 4.8303 5.1338 5.1343 9.2346 9.2364 9.6979 9.7028 10.2555 10.2584 10.8008 10.8010 16.2289 16.2300 16.4997 16.5002 19.3314 19.3336 19.4800 19.4821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2596-0.0000 ( 1219 PWs) bands (ev): -11.8508 -11.8508 -8.8583 -8.8581 -5.0459 -5.0451 -1.9385 -1.9385 0.0203 0.0203 0.1532 0.1540 1.8307 1.8320 3.3639 3.3663 3.5743 3.5759 4.7930 4.7945 8.3136 8.3160 8.5416 8.5437 10.2484 10.2492 10.4836 10.4843 17.3216 17.3234 18.1666 18.1689 19.3648 19.3657 20.9475 20.9514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2596 0.1506 ( 1209 PWs) bands (ev): -11.6690 -11.6689 -9.3755 -9.3754 -4.3984 -4.3977 -1.8482 -1.8481 -0.3756 -0.3754 -0.0616 -0.0609 2.1096 2.1110 3.3642 3.3663 3.5728 3.5742 4.6216 4.6217 8.6403 8.6435 8.6621 8.6648 10.1095 10.1106 10.2285 10.2288 17.1023 17.1042 17.9919 17.9948 19.4556 19.4573 20.9973 20.9994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2596 0.3011 ( 1215 PWs) bands (ev): -11.1382 -11.1382 -10.3164 -10.3164 -3.1202 -3.1196 -1.9921 -1.9918 -0.9045 -0.9041 -0.5548 -0.5543 2.8486 2.8499 3.4496 3.4504 3.4677 3.4697 3.9864 3.9883 8.9130 8.9189 9.1496 9.1560 9.8583 9.8612 9.9701 9.9722 16.8476 16.8489 17.1912 17.1918 20.2573 20.2592 20.8373 20.8386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4087-0.0000 ( 1218 PWs) bands (ev): -11.1031 -11.1031 -8.3798 -8.3795 -4.5039 -4.5027 -2.1920 -2.1918 -0.9376 -0.9357 0.0581 0.0591 1.8438 1.8455 2.2772 2.2794 2.8133 2.8166 4.7356 4.7375 7.7725 7.7738 8.4359 8.4415 9.6490 9.6498 10.3155 10.3164 17.1999 17.2022 17.4219 17.4243 20.5721 20.5771 20.8724 20.8785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4087 0.1506 ( 1219 PWs) bands (ev): -10.9302 -10.9301 -8.8188 -8.8186 -4.0346 -4.0335 -2.1437 -2.1431 -1.0129 -1.0108 -0.1884 -0.1870 1.9401 1.9421 2.4028 2.4059 2.8097 2.8129 4.5384 4.5391 7.8350 7.8378 8.5512 8.5574 9.5784 9.5798 10.1988 10.1996 17.1809 17.1826 17.6387 17.6401 19.7823 19.7831 21.1057 21.1102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4087 0.3011 ( 1224 PWs) bands (ev): -10.4285 -10.4284 -9.6638 -9.6637 -3.1245 -3.1237 -2.3505 -2.3498 -1.0228 -1.0208 -0.6451 -0.6434 2.2582 2.2597 2.4591 2.4610 3.0898 3.0930 3.8718 3.8740 8.0514 8.0561 8.3862 8.3919 9.7861 9.7871 10.0499 10.0508 17.1651 17.1660 17.4973 17.4985 19.9320 19.9363 20.8178 20.8227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5577-0.0000 ( 1218 PWs) bands (ev): -10.1538 -10.1537 -8.0160 -8.0157 -4.0307 -4.0291 -2.7185 -2.7180 -2.2605 -2.2589 -0.3217 -0.3212 1.5281 1.5298 1.9278 1.9308 2.7710 2.7743 4.6277 4.6306 7.6033 7.6051 8.3631 8.3697 9.6185 9.6195 10.6565 10.6581 16.7447 16.7447 17.4257 17.4265 19.9946 19.9976 20.1197 20.1212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5577 0.1506 ( 1219 PWs) bands (ev): -9.9995 -9.9994 -8.2965 -8.2963 -3.9635 -3.9623 -2.9216 -2.9205 -1.8437 -1.8414 -0.5606 -0.5595 1.6742 1.6760 2.0560 2.0601 2.8352 2.8384 4.4534 4.4553 7.5830 7.5847 8.2465 8.2522 9.7651 9.7660 10.5158 10.5172 16.8141 16.8151 17.6231 17.6238 19.5100 19.5113 20.2851 20.2890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5577 0.3011 ( 1223 PWs) bands (ev): -9.5606 -9.5605 -8.9251 -8.9250 -3.6898 -3.6890 -3.2739 -3.2733 -1.3066 -1.3045 -0.9244 -0.9228 2.0046 2.0063 2.1993 2.2023 3.1419 3.1450 3.8589 3.8604 7.6591 7.6622 7.9432 7.9475 10.0715 10.0727 10.3115 10.3128 17.0651 17.0667 17.4610 17.4621 19.5766 19.5805 20.2489 20.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.7068-0.0000 ( 1217 PWs) bands (ev): -9.3250 -9.3249 -8.1216 -8.1215 -4.1118 -4.1116 -3.4076 -3.4070 -2.5129 -2.5116 -0.6048 -0.6045 1.5873 1.5888 1.6602 1.6620 2.8498 2.8533 4.4819 4.4850 7.7605 7.7619 8.6490 8.6530 9.8579 9.8594 11.2258 11.2269 16.8644 16.8661 17.5835 17.5838 18.8840 18.8883 19.7870 19.7882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.7068 0.1506 ( 1225 PWs) bands (ev): -9.2038 -9.2037 -8.2089 -8.2088 -4.2009 -4.2007 -3.9322 -3.9317 -1.8709 -1.8693 -0.7999 -0.7991 1.6572 1.6587 2.0081 2.0103 2.9237 2.9271 4.3259 4.3286 7.7086 7.7108 8.3997 8.4030 10.0631 10.0641 11.0462 11.0471 16.7501 16.7517 17.7511 17.7517 19.1303 19.1346 19.5389 19.5430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.7068 0.3011 ( 1228 PWs) bands (ev): -8.8807 -8.8805 -8.4876 -8.4874 -4.3846 -4.3840 -4.3052 -4.3046 -1.3070 -1.3056 -1.0439 -1.0428 2.0186 2.0201 2.3462 2.3489 3.2251 3.2273 3.8746 3.8759 7.6494 7.6521 7.9464 7.9493 10.4296 10.4312 10.7378 10.7392 16.9850 16.9867 17.3882 17.3892 19.3998 19.4027 19.6949 19.6993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6348 0.0000 ( 1225 PWs) bands (ev): -9.5941 -9.5941 -8.1035 -8.1033 -5.0051 -5.0041 -3.4859 -3.4855 -1.6876 -1.6856 -0.3637 -0.3636 1.2453 1.2458 1.9781 1.9803 3.1052 3.1090 4.4203 4.4230 8.1663 8.1694 9.0687 9.0718 10.0988 10.1040 11.5007 11.5027 17.3484 17.3500 17.6778 17.6795 18.2884 18.2891 19.6500 19.6519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6348 0.1506 ( 1221 PWs) bands (ev): -9.4606 -9.4605 -8.2367 -8.2365 -5.0193 -5.0185 -3.8760 -3.8754 -1.2049 -1.2031 -0.5381 -0.5378 1.3598 1.3612 2.3231 2.3248 3.1441 3.1476 4.2550 4.2576 8.0852 8.0880 8.8436 8.8454 10.1795 10.1823 11.3378 11.3396 17.0277 17.0286 17.9661 17.9679 18.6184 18.6202 19.5120 19.5142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.6348 0.3011 ( 1227 PWs) bands (ev): -9.0951 -9.0949 -8.6181 -8.6178 -4.8835 -4.8831 -4.4615 -4.4612 -0.7702 -0.7695 -0.6570 -0.6565 1.8591 1.8603 2.5195 2.5207 3.3993 3.4010 3.8906 3.8928 7.9797 7.9818 8.3218 8.3234 10.5008 10.5022 10.9539 10.9557 17.2769 17.2779 17.6027 17.6045 19.1488 19.1505 19.5387 19.5404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4857 0.0000 ( 1225 PWs) bands (ev): -10.5765 -10.5765 -8.1651 -8.1648 -5.7271 -5.7261 -3.1053 -3.1049 -1.3449 -1.3426 0.6295 0.6298 1.7347 1.7363 2.2314 2.2346 3.5007 3.5039 4.3404 4.3423 8.6477 8.6514 9.6885 9.6933 9.9563 9.9636 11.4366 11.4395 17.2766 17.2789 17.6691 17.6716 19.4582 19.4629 19.7142 19.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4857 0.1506 ( 1220 PWs) bands (ev): -10.4138 -10.4137 -8.5221 -8.5219 -5.4883 -5.4876 -3.4818 -3.4813 -0.8378 -0.8358 0.5294 0.5296 1.6745 1.6758 2.5800 2.5830 3.4549 3.4576 4.2247 4.2268 8.5568 8.5593 9.5229 9.5248 9.9210 9.9244 11.2846 11.2873 17.1380 17.1402 18.0623 18.0652 19.3303 19.3341 19.7480 19.7503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.4857 0.3011 ( 1226 PWs) bands (ev): -9.9465 -9.9464 -9.2522 -9.2521 -4.9293 -4.9288 -4.2063 -4.2059 -0.0266 -0.0254 0.4261 0.4267 1.8124 1.8136 2.5457 2.5467 3.6196 3.6221 4.0072 4.0098 8.5264 8.5270 8.9834 8.9846 10.2153 10.2171 10.7984 10.8008 17.5319 17.5342 18.0433 18.0455 19.4310 19.4334 19.8144 19.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3367 0.0000 ( 1213 PWs) bands (ev): -11.4744 -11.4744 -8.5941 -8.5938 -6.0121 -6.0114 -2.7232 -2.7229 -1.5564 -1.5544 2.0498 2.0518 2.4802 2.4827 2.8586 2.8602 3.8090 3.8119 4.3865 4.3893 9.1406 9.1445 9.5575 9.5632 10.3439 10.3482 11.4973 11.5007 17.1540 17.1567 18.1809 18.1824 19.2154 19.2179 20.4657 20.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3367 0.1506 ( 1213 PWs) bands (ev): -11.2976 -11.2975 -9.0925 -9.0923 -5.5818 -5.5813 -3.0772 -3.0768 -1.1308 -1.1292 1.8785 1.8800 2.5293 2.5309 3.0711 3.0732 3.7859 3.7890 4.2829 4.2856 8.9758 8.9787 9.6545 9.6595 10.2113 10.2150 11.2875 11.2905 17.0579 17.0602 18.2971 18.2984 19.3067 19.3078 20.3856 20.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.3367 0.3011 ( 1215 PWs) bands (ev): -10.7831 -10.7831 -9.9920 -9.9920 -4.7677 -4.7673 -3.8784 -3.8781 -0.0643 -0.0631 1.1182 1.1192 2.8082 2.8087 3.2622 3.2634 3.7617 3.7653 4.1047 4.1070 9.0076 9.0090 9.5855 9.5879 10.1349 10.1361 10.7315 10.7335 17.3467 17.3483 18.0180 18.0188 19.6960 19.6986 20.1492 20.1525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1876 0.0000 ( 1209 PWs) bands (ev): -12.0943 -12.0942 -9.0236 -9.0235 -6.0156 -6.0151 -2.4592 -2.4590 -1.5365 -1.5347 1.9344 1.9368 2.9842 2.9858 3.5891 3.5900 4.2490 4.2508 5.5139 5.5148 8.8712 8.8737 9.9696 9.9733 10.4166 10.4204 12.0799 12.0812 16.5406 16.5424 17.4229 17.4247 19.0260 19.0284 20.0026 20.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1876 0.1506 ( 1209 PWs) bands (ev): -11.9107 -11.9107 -9.5739 -9.5739 -5.4617 -5.4613 -2.6493 -2.6491 -1.3806 -1.3792 1.7248 1.7256 2.9419 2.9441 3.8281 3.8291 4.3417 4.3434 5.3650 5.3656 8.8118 8.8137 10.0644 10.0712 10.3472 10.3531 11.8325 11.8338 16.3742 16.3759 17.3717 17.3734 18.9846 18.9866 20.0116 20.0124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.1876 0.3011 ( 1207 PWs) bands (ev): -11.3744 -11.3744 -10.5410 -10.5410 -4.4546 -4.4544 -3.4437 -3.4435 -0.4775 -0.4766 0.7658 0.7663 3.3768 3.3788 3.8560 3.8573 4.6009 4.6018 4.9931 4.9934 9.0317 9.0332 9.7209 9.7231 10.6505 10.6510 11.2560 11.2569 16.4442 16.4453 17.0059 17.0067 19.1086 19.1106 19.4971 19.4988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0385-0.0000 ( 1213 PWs) bands (ev): -12.3719 -12.3719 -9.2396 -9.2396 -5.8368 -5.8365 -2.2765 -2.2763 -1.0768 -1.0751 1.3915 1.3932 2.4969 2.4984 3.8393 3.8397 5.1214 5.1214 6.1823 6.1823 8.4477 8.4495 10.2381 10.2382 10.2877 10.2881 12.3102 12.3102 15.9591 15.9598 16.6597 16.6607 19.1242 19.1262 20.6254 20.6315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0385 0.1506 ( 1205 PWs) bands (ev): -12.1856 -12.1856 -9.8026 -9.8026 -5.1924 -5.1922 -2.2366 -2.2366 -1.2715 -1.2701 1.1287 1.1294 2.5606 2.5623 3.9653 3.9654 5.2112 5.2112 6.0660 6.0660 8.5918 8.5932 10.1086 10.1092 10.4063 10.4063 12.0618 12.0618 15.8491 15.8502 16.5476 16.5489 18.8590 18.8599 20.0256 20.0262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000-0.0385 0.3011 ( 1193 PWs) bands (ev): -11.6409 -11.6409 -10.7918 -10.7918 -4.0023 -4.0022 -2.8770 -2.8769 -0.8069 -0.8062 0.2320 0.2323 3.0800 3.0814 3.7521 3.7529 5.4555 5.4555 5.7800 5.7801 9.0611 9.0621 9.7194 9.7204 10.8624 10.8624 11.4830 11.4830 15.7873 15.7878 16.1766 16.1773 18.7685 18.7690 19.1230 19.1232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2211-0.0000 ( 1219 PWs) bands (ev): -11.7557 -11.7557 -8.7868 -8.7866 -5.3146 -5.3139 -2.1113 -2.1111 -0.9886 -0.9866 1.1570 1.1583 2.2778 2.2794 3.0992 3.1010 3.5703 3.5743 4.6070 4.6097 8.5701 8.5724 8.8308 8.8354 10.2131 10.2157 10.8296 10.8321 17.2649 17.2674 18.1631 18.1652 19.3253 19.3269 20.8673 20.8709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2211 0.1506 ( 1213 PWs) bands (ev): -11.5750 -11.5750 -9.3006 -9.3004 -4.7514 -4.7508 -2.1198 -2.1193 -1.0873 -1.0855 0.9239 0.9249 2.4210 2.4226 3.1713 3.1737 3.5809 3.5844 4.4890 4.4906 8.6359 8.6391 9.0330 9.0382 10.0582 10.0608 10.6138 10.6159 17.0437 17.0458 18.1259 18.1280 19.3884 19.3897 20.8759 20.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2211 0.3011 ( 1219 PWs) bands (ev): -11.0480 -11.0479 -10.2329 -10.2328 -3.6957 -3.6952 -2.6977 -2.6974 -0.6531 -0.6520 0.2081 0.2089 2.9676 2.9686 3.3547 3.3578 3.4742 3.4776 3.9958 3.9974 8.9780 8.9825 9.3163 9.3229 9.8133 9.8170 10.1955 10.1975 16.9427 16.9440 17.4696 17.4699 20.0762 20.0788 20.6555 20.6590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3702-0.0000 ( 1218 PWs) bands (ev): -11.1031 -11.1031 -8.3798 -8.3795 -4.5039 -4.5027 -2.1920 -2.1918 -0.9376 -0.9357 0.0581 0.0591 1.8438 1.8455 2.2772 2.2794 2.8133 2.8166 4.7356 4.7375 7.7725 7.7738 8.4359 8.4415 9.6490 9.6498 10.3155 10.3164 17.1999 17.2022 17.4219 17.4243 20.5721 20.5771 20.8724 20.8785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3702 0.1506 ( 1219 PWs) bands (ev): -10.9302 -10.9301 -8.8188 -8.8186 -4.0346 -4.0335 -2.1437 -2.1431 -1.0129 -1.0108 -0.1884 -0.1870 1.9401 1.9421 2.4028 2.4059 2.8097 2.8129 4.5384 4.5391 7.8350 7.8378 8.5512 8.5574 9.5784 9.5798 10.1988 10.1996 17.1809 17.1826 17.6387 17.6401 19.7823 19.7831 21.1057 21.1102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3702 0.3011 ( 1224 PWs) bands (ev): -10.4285 -10.4284 -9.6638 -9.6637 -3.1245 -3.1237 -2.3505 -2.3498 -1.0228 -1.0208 -0.6451 -0.6434 2.2582 2.2597 2.4591 2.4610 3.0898 3.0930 3.8718 3.8740 8.0514 8.0561 8.3862 8.3919 9.7861 9.7871 10.0499 10.0508 17.1651 17.1660 17.4973 17.4985 19.9320 19.9363 20.8178 20.8227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5192-0.0000 ( 1215 PWs) bands (ev): -10.2286 -10.2285 -8.0220 -8.0217 -3.6459 -3.6441 -3.0123 -3.0121 -2.0069 -2.0062 -0.5791 -0.5784 1.7171 1.7204 1.7518 1.7545 2.9030 2.9061 4.7868 4.7889 7.5652 7.5669 7.9121 7.9179 9.8304 9.8305 10.2609 10.2616 16.7088 16.7090 17.3756 17.3763 20.1807 20.1819 20.4577 20.4605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5192 0.1506 ( 1212 PWs) bands (ev): -10.0722 -10.0721 -8.3203 -8.3201 -3.5626 -3.5613 -2.9888 -2.9886 -1.7665 -1.7655 -0.8716 -0.8709 1.7951 1.7983 1.9779 1.9804 2.9376 2.9407 4.5626 4.5634 7.5638 7.5663 7.9113 7.9170 9.8749 9.8750 10.1473 10.1473 16.9960 16.9968 17.3311 17.3317 19.6948 19.6960 20.6360 20.6397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5192 0.3011 ( 1224 PWs) bands (ev): -9.6260 -9.6259 -8.9750 -8.9748 -3.3027 -3.3019 -3.0399 -3.0395 -1.4786 -1.4775 -1.2878 -1.2870 2.1643 2.1665 2.2785 2.2807 3.1201 3.1234 3.8320 3.8338 7.6351 7.6392 7.7820 7.7871 10.0311 10.0317 10.0596 10.0604 17.1472 17.1493 17.2160 17.2166 19.8424 19.8475 20.4970 20.5027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6683-0.0000 ( 1221 PWs) bands (ev): -9.3474 -9.3473 -8.0810 -8.0808 -4.1893 -4.1890 -3.2900 -3.2894 -2.4266 -2.4247 -0.9896 -0.9892 1.5481 1.5513 1.6921 1.6949 3.2067 3.2101 4.7199 4.7228 7.7071 7.7110 8.2171 8.2211 10.2162 10.2172 10.7374 10.7382 16.6388 16.6400 17.5215 17.5215 19.6519 19.6559 19.8496 19.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6683 0.1506 ( 1220 PWs) bands (ev): -9.2243 -9.2242 -8.1808 -8.1807 -4.2159 -4.2156 -3.8323 -3.8316 -1.8378 -1.8361 -1.1770 -1.1764 1.6744 1.6773 2.0451 2.0477 3.2449 3.2484 4.5313 4.5335 7.7207 7.7244 8.0840 8.0877 10.1872 10.1877 10.6014 10.6023 16.7019 16.7038 17.5402 17.5405 19.5982 19.6011 19.9738 19.9776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6683 0.3011 ( 1226 PWs) bands (ev): -8.8939 -8.8938 -8.4840 -8.4839 -4.2905 -4.2900 -4.2326 -4.2319 -1.4810 -1.4799 -1.3674 -1.3666 2.3267 2.3288 2.6175 2.6204 3.2405 3.2440 3.8388 3.8396 7.7520 7.7555 7.8865 7.8902 10.1936 10.1949 10.3969 10.3984 16.8257 16.8280 17.2405 17.2418 19.9611 19.9662 20.2865 20.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8174-0.0000 ( 1217 PWs) bands (ev): -9.1703 -9.1702 -8.3291 -8.3289 -5.2791 -5.2785 -3.7937 -3.7934 -1.4209 -1.4187 -0.7736 -0.7733 1.2516 1.2530 1.7533 1.7561 3.5469 3.5508 4.7843 4.7873 8.1772 8.1807 9.1640 9.1685 10.5104 10.5148 11.3969 11.3982 17.0774 17.0805 17.6842 17.6854 18.8018 18.8057 19.7172 19.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8174 0.1506 ( 1225 PWs) bands (ev): -9.0625 -9.0623 -8.3569 -8.3566 -5.3178 -5.3172 -4.2600 -4.2596 -1.0511 -1.0494 -0.8539 -0.8532 1.4210 1.4230 2.1656 2.1680 3.5599 3.5637 4.5915 4.5943 8.2086 8.2121 8.9266 8.9301 10.3992 10.4018 11.1960 11.1977 16.9930 16.9959 17.7225 17.7231 19.1815 19.1842 19.7211 19.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.8174 0.3011 ( 1229 PWs) bands (ev): -8.7893 -8.7890 -8.5026 -8.5023 -5.2800 -5.2795 -4.9199 -4.9195 -0.9672 -0.9665 -0.7890 -0.7879 2.2054 2.2071 2.9211 2.9227 3.3938 3.3967 3.9955 3.9973 8.2500 8.2529 8.5103 8.5131 10.3957 10.3970 10.7601 10.7621 17.1093 17.1117 17.4722 17.4733 19.6906 19.6939 20.0142 20.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.0000 ( 1225 PWs) bands (ev): -10.0829 -10.0829 -8.2231 -8.2228 -6.2350 -6.2342 -3.8719 -3.8714 -0.9613 -0.9592 0.2682 0.2685 1.4658 1.4685 2.0460 2.0480 3.9818 3.9858 4.8769 4.8796 8.9977 9.0012 9.9947 10.0019 10.7177 10.7261 11.7258 11.7287 17.4863 17.4878 17.9489 17.9509 18.5968 18.5984 19.5369 19.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.1506 ( 1224 PWs) bands (ev): -9.9350 -9.9349 -8.4251 -8.4248 -6.1442 -6.1436 -4.3148 -4.3143 -0.4162 -0.4143 0.2352 0.2357 1.5901 1.5918 2.3051 2.3074 3.9087 3.9122 4.7150 4.7175 8.9844 8.9874 9.7630 9.7679 10.4750 10.4802 11.5477 11.5504 17.5163 17.5179 18.0443 18.0473 18.8263 18.8280 19.6653 19.6674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5242 0.3011 ( 1222 PWs) bands (ev): -9.5203 -9.5202 -8.9437 -8.9435 -5.7709 -5.7704 -5.1029 -5.1026 0.1207 0.1217 0.4286 0.4301 1.8969 1.8983 2.8095 2.8110 3.7221 3.7241 4.3013 4.3035 8.9066 8.9082 9.2585 9.2600 10.5128 10.5140 11.0247 11.0271 17.8088 17.8102 17.9543 17.9567 19.3647 19.3664 19.8653 19.8673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3752 0.0000 ( 1216 PWs) bands (ev): -11.0221 -11.0220 -8.4015 -8.4012 -6.7968 -6.7961 -3.7129 -3.7124 -1.3805 -1.3788 1.7612 1.7637 2.0129 2.0147 3.2308 3.2320 4.3841 4.3882 4.7776 4.7801 9.7775 9.7818 10.3146 10.3159 10.7583 10.7613 12.1265 12.1298 17.0909 17.0929 18.3319 18.3336 19.0351 19.0369 19.6650 19.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3752 0.1506 ( 1222 PWs) bands (ev): -10.8535 -10.8534 -8.8316 -8.8314 -6.4888 -6.4883 -4.1617 -4.1613 -0.7777 -0.7762 1.7800 1.7810 2.4684 2.4702 2.9978 2.9986 4.2064 4.2091 4.7227 4.7248 9.5197 9.5231 10.2237 10.2247 10.6001 10.6017 11.9276 11.9303 17.2904 17.2925 18.4210 18.4226 19.2539 19.2558 19.5968 19.6003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3752 0.3011 ( 1224 PWs) bands (ev): -10.3672 -10.3671 -9.6344 -9.6343 -5.8437 -5.8435 -5.0189 -5.0187 0.4916 0.4928 1.6283 1.6293 2.5804 2.5810 3.0633 3.0650 4.0045 4.0074 4.5075 4.5101 9.2210 9.2227 9.7121 9.7132 10.7916 10.7928 11.3869 11.3889 17.9631 17.9653 18.4757 18.4772 19.4066 19.4096 19.5236 19.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2261 0.0000 ( 1218 PWs) bands (ev): -11.7158 -11.7158 -8.7564 -8.7562 -6.8526 -6.8521 -3.3847 -3.3843 -1.7969 -1.7955 2.0491 2.0523 3.6235 3.6252 3.7659 3.7668 4.4315 4.4341 5.4010 5.4022 9.7191 9.7226 10.5564 10.5608 10.7955 10.8008 12.7436 12.7454 16.3285 16.3303 17.5881 17.5905 18.5197 18.5215 19.9085 19.9087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2261 0.1506 ( 1216 PWs) bands (ev): -11.5374 -11.5373 -9.2940 -9.2939 -6.4161 -6.4158 -3.8222 -3.8219 -1.2412 -1.2399 2.2820 2.2841 3.3560 3.3574 3.9255 3.9270 4.4688 4.4713 5.2203 5.2215 9.3061 9.3084 10.4656 10.4677 10.8871 10.8888 12.5207 12.5223 16.4011 16.4028 17.6297 17.6319 18.6381 18.6397 19.9375 19.9384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2261 0.3011 ( 1214 PWs) bands (ev): -11.0181 -11.0180 -10.2174 -10.2173 -5.6192 -5.6191 -4.7083 -4.7082 0.0797 0.0807 1.5659 1.5666 3.7162 3.7188 4.1847 4.1882 4.4584 4.4610 4.8105 4.8114 9.0584 9.0601 9.6997 9.7015 11.3487 11.3495 11.9734 11.9747 16.9303 16.9313 17.5063 17.5075 18.9258 18.9274 19.4554 19.4567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0770-0.0000 ( 1199 PWs) bands (ev): -12.0822 -12.0822 -9.0095 -9.0094 -6.5515 -6.5511 -2.9260 -2.9257 -1.8808 -1.8793 2.2492 2.2532 3.3087 3.3112 3.8550 3.8567 4.7472 4.7472 6.1188 6.1188 9.2428 9.2459 10.5481 10.5482 10.7558 10.7558 12.8823 12.8823 15.7107 15.7115 16.8666 16.8683 18.5668 18.5686 20.5810 20.5816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0770 0.1506 ( 1210 PWs) bands (ev): -11.8994 -11.8994 -9.5706 -9.5705 -6.0459 -6.0456 -3.2935 -3.2932 -1.4617 -1.4605 2.2237 2.2253 3.1865 3.1874 4.0267 4.0274 4.8566 4.8566 5.9574 5.9574 8.9722 8.9742 10.3723 10.3735 10.9516 10.9516 12.6507 12.6507 15.7265 15.7275 16.8196 16.8215 18.5247 18.5261 20.2383 20.2387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0770 0.3011 ( 1197 PWs) bands (ev): -11.3655 -11.3655 -10.5364 -10.5364 -5.1373 -5.1372 -4.1671 -4.1670 -0.2705 -0.2696 1.1916 1.1921 3.6759 3.6783 4.0981 4.0994 5.1595 5.1595 5.5750 5.5750 8.9133 8.9149 9.6485 9.6503 11.4551 11.4551 12.0920 12.0920 16.0902 16.0906 16.6083 16.6093 18.6907 18.6917 19.3087 19.3095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0720-0.0000 ( 1209 PWs) bands (ev): -12.0943 -12.0942 -9.0236 -9.0235 -6.0156 -6.0151 -2.4592 -2.4590 -1.5365 -1.5347 1.9344 1.9368 2.9842 2.9858 3.5891 3.5900 4.2490 4.2508 5.5139 5.5148 8.8712 8.8737 9.9696 9.9733 10.4166 10.4204 12.0799 12.0812 16.5406 16.5424 17.4229 17.4247 19.0260 19.0284 20.0026 20.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0720 0.1506 ( 1209 PWs) bands (ev): -11.9107 -11.9107 -9.5739 -9.5739 -5.4617 -5.4613 -2.6493 -2.6491 -1.3806 -1.3792 1.7248 1.7256 2.9419 2.9441 3.8281 3.8291 4.3417 4.3434 5.3650 5.3656 8.8118 8.8137 10.0644 10.0712 10.3472 10.3531 11.8325 11.8338 16.3742 16.3759 17.3717 17.3734 18.9846 18.9866 20.0116 20.0124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0720 0.3011 ( 1207 PWs) bands (ev): -11.3744 -11.3744 -10.5410 -10.5410 -4.4546 -4.4544 -3.4437 -3.4435 -0.4775 -0.4766 0.7658 0.7663 3.3768 3.3788 3.8560 3.8573 4.6009 4.6018 4.9931 4.9934 9.0317 9.0332 9.7209 9.7231 10.6505 10.6510 11.2560 11.2569 16.4442 16.4453 17.0059 17.0067 19.1086 19.1106 19.4971 19.4988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3316-0.0000 ( 1220 PWs) bands (ev): -10.9247 -10.9246 -8.2854 -8.2851 -5.0206 -5.0195 -2.3940 -2.3938 -1.4486 -1.4459 0.6525 0.6531 1.7362 1.7367 2.3583 2.3618 3.0028 3.0050 4.3957 4.3981 8.1198 8.1221 9.0887 9.0961 9.6155 9.6187 10.8298 10.8322 17.1213 17.1236 17.5607 17.5631 20.1455 20.1489 20.3909 20.3972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3316 0.1506 ( 1219 PWs) bands (ev): -10.7547 -10.7547 -8.7037 -8.7035 -4.6702 -4.6693 -2.6097 -2.6091 -1.1708 -1.1685 0.4786 0.4796 1.7501 1.7507 2.5471 2.5505 2.9970 2.9994 4.2934 4.2951 8.0981 8.1002 9.0543 9.0607 9.6040 9.6063 10.6928 10.6950 17.0204 17.0226 17.9149 17.9172 19.6011 19.6022 20.5182 20.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.3316 0.3011 ( 1232 PWs) bands (ev): -10.2630 -10.2630 -9.5181 -9.5180 -3.9642 -3.9636 -3.2095 -3.2091 -0.5217 -0.5200 0.0897 0.0909 1.9944 1.9951 2.4127 2.4141 3.3254 3.3282 3.8960 3.8979 8.2610 8.2640 8.6974 8.7016 9.8687 9.8703 10.3526 10.3545 17.2606 17.2625 17.8110 17.8122 19.6574 19.6601 20.3637 20.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4807-0.0000 ( 1218 PWs) bands (ev): -10.1538 -10.1537 -8.0160 -8.0157 -4.0307 -4.0291 -2.7185 -2.7180 -2.2605 -2.2589 -0.3217 -0.3212 1.5281 1.5298 1.9278 1.9308 2.7710 2.7743 4.6277 4.6306 7.6033 7.6051 8.3631 8.3697 9.6185 9.6195 10.6565 10.6581 16.7447 16.7447 17.4257 17.4265 19.9946 19.9976 20.1197 20.1212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4807 0.1506 ( 1219 PWs) bands (ev): -9.9995 -9.9994 -8.2965 -8.2963 -3.9635 -3.9623 -2.9216 -2.9205 -1.8437 -1.8414 -0.5606 -0.5595 1.6742 1.6760 2.0560 2.0601 2.8352 2.8384 4.4534 4.4553 7.5830 7.5847 8.2465 8.2522 9.7651 9.7660 10.5158 10.5172 16.8141 16.8151 17.6231 17.6238 19.5100 19.5113 20.2851 20.2890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.4807 0.3011 ( 1223 PWs) bands (ev): -9.5606 -9.5605 -8.9251 -8.9250 -3.6898 -3.6890 -3.2739 -3.2733 -1.3066 -1.3045 -0.9244 -0.9228 2.0046 2.0063 2.1993 2.2023 3.1419 3.1450 3.8589 3.8604 7.6591 7.6622 7.9432 7.9475 10.0715 10.0727 10.3115 10.3128 17.0651 17.0667 17.4610 17.4621 19.5766 19.5805 20.2489 20.2539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6298-0.0000 ( 1221 PWs) bands (ev): -9.3474 -9.3473 -8.0810 -8.0808 -4.1893 -4.1890 -3.2900 -3.2894 -2.4266 -2.4247 -0.9896 -0.9892 1.5481 1.5513 1.6921 1.6949 3.2067 3.2101 4.7199 4.7228 7.7071 7.7110 8.2171 8.2211 10.2162 10.2172 10.7374 10.7382 16.6388 16.6400 17.5215 17.5215 19.6519 19.6559 19.8496 19.8517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6298 0.1506 ( 1220 PWs) bands (ev): -9.2243 -9.2242 -8.1808 -8.1807 -4.2159 -4.2156 -3.8323 -3.8316 -1.8378 -1.8361 -1.1770 -1.1764 1.6744 1.6773 2.0451 2.0477 3.2449 3.2484 4.5313 4.5335 7.7207 7.7244 8.0840 8.0877 10.1872 10.1877 10.6014 10.6023 16.7019 16.7038 17.5402 17.5405 19.5982 19.6011 19.9738 19.9776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.6298 0.3011 ( 1226 PWs) bands (ev): -8.8939 -8.8938 -8.4840 -8.4839 -4.2905 -4.2900 -4.2326 -4.2319 -1.4810 -1.4799 -1.3674 -1.3666 2.3267 2.3288 2.6175 2.6204 3.2405 3.2440 3.8388 3.8396 7.7520 7.7555 7.8865 7.8902 10.1936 10.1949 10.3969 10.3984 16.8257 16.8280 17.2405 17.2418 19.9611 19.9662 20.2865 20.2925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7788-0.0000 ( 1235 PWs) bands (ev): -8.7980 -8.7978 -8.6310 -8.6309 -5.3699 -5.3696 -3.8932 -3.8930 -1.3100 -1.3076 -0.9621 -0.9620 1.4214 1.4243 1.4481 1.4503 3.8175 3.8212 4.9294 4.9315 8.2196 8.2237 9.1001 9.1045 10.7841 10.7880 11.1817 11.1830 16.8786 16.8815 17.6580 17.6587 19.4183 19.4211 19.6181 19.6208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7788 0.1506 ( 1222 PWs) bands (ev): -8.7260 -8.7259 -8.5888 -8.5887 -5.4126 -5.4123 -4.4001 -4.3998 -1.0774 -1.0773 -0.9271 -0.9250 1.5766 1.5791 1.9254 1.9277 3.8233 3.8270 4.7393 4.7411 8.2771 8.2810 8.9150 8.9185 10.5124 10.5143 11.0050 11.0065 16.8166 16.8196 17.7847 17.7854 19.6447 19.6482 19.7892 19.7929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.7788 0.3011 ( 1236 PWs) bands (ev): -8.5835 -8.5834 -8.5297 -8.5296 -5.4189 -5.4185 -5.1025 -5.1021 -1.0746 -1.0743 -0.8534 -0.8525 2.5144 2.5153 2.7922 2.7947 3.6123 3.6157 3.9730 3.9733 8.4312 8.4344 8.6268 8.6295 10.2621 10.2630 10.5494 10.5512 16.9338 16.9363 17.4862 17.4878 20.2712 20.2760 20.3873 20.3925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9279-0.0000 ( 1218 PWs) bands (ev): -9.5291 -9.5291 -8.6140 -8.6137 -6.3348 -6.3343 -4.3911 -4.3908 -0.5630 -0.5612 0.0406 0.0409 1.0116 1.0132 1.9173 1.9187 4.4332 4.4372 5.2652 5.2670 9.1507 9.1537 10.3226 10.3311 11.1715 11.1800 11.6578 11.6601 17.5069 17.5086 17.6290 17.6322 19.0867 19.0888 19.5899 19.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9279 0.1506 ( 1221 PWs) bands (ev): -9.4109 -9.4108 -8.6257 -8.6255 -6.3824 -6.3820 -4.8846 -4.8843 -0.1249 -0.1240 0.0955 0.0971 1.5360 1.5378 1.8629 1.8651 4.3677 4.3713 5.0644 5.0661 9.2434 9.2463 10.0056 10.0112 10.8634 10.8680 11.3737 11.3761 17.5214 17.5249 17.9543 17.9553 19.2529 19.2548 19.8600 19.8636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.9279 0.3011 ( 1228 PWs) bands (ev): -9.1045 -9.1044 -8.7741 -8.7738 -6.2680 -6.2676 -5.7131 -5.7128 0.0515 0.0519 0.4081 0.4092 2.2220 2.2233 2.6636 2.6651 4.0126 4.0152 4.3784 4.3798 9.3788 9.3811 9.5860 9.5887 10.5461 10.5472 10.8065 10.8088 17.6491 17.6517 18.0045 18.0059 19.9101 19.9133 20.3406 20.3450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4137 0.0000 ( 1211 PWs) bands (ev): -10.4486 -10.4486 -8.6156 -8.6152 -7.0998 -7.0992 -4.5727 -4.5723 -0.8970 -0.8956 0.9231 0.9250 1.7251 1.7254 3.3836 3.3843 4.8823 4.8863 5.4393 5.4411 10.2358 10.2390 10.8171 10.8212 11.4331 11.4345 12.3908 12.3939 17.0875 17.0887 18.6521 18.6556 18.8305 18.8325 18.9818 18.9837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4137 0.1506 ( 1223 PWs) bands (ev): -10.2970 -10.2969 -8.7841 -8.7839 -7.0469 -7.0464 -5.0629 -5.0626 -0.2374 -0.2360 1.2183 1.2196 2.0452 2.0459 3.0969 3.0971 4.7011 4.7042 5.2792 5.2810 10.0993 10.1028 10.4909 10.4931 11.1613 11.1623 12.2112 12.2132 17.6641 17.6654 18.5913 18.5941 18.8835 18.8856 19.2725 19.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.4137 0.3011 ( 1224 PWs) bands (ev): -9.8718 -9.8717 -9.2848 -9.2847 -6.6791 -6.6788 -5.9467 -5.9465 0.9866 0.9877 1.6479 1.6485 2.5168 2.5178 2.8434 2.8453 4.2441 4.2462 4.7299 4.7319 9.6573 9.6593 10.0057 10.0078 11.2480 11.2488 11.7662 11.7675 18.4236 18.4264 18.5590 18.5618 19.1807 19.1814 19.5615 19.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2646 0.0000 ( 1213 PWs) bands (ev): -11.1802 -11.1802 -8.6401 -8.6396 -7.5339 -7.5331 -4.4321 -4.4317 -1.4477 -1.4464 1.1191 1.1211 3.4819 3.4820 4.5894 4.5912 5.3096 5.3104 5.3326 5.3360 10.5425 10.5468 11.0375 11.0382 11.4400 11.4418 13.3335 13.3354 16.2107 16.2123 17.6234 17.6261 18.1542 18.1552 19.6789 19.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2646 0.1506 ( 1216 PWs) bands (ev): -11.0124 -11.0124 -9.0425 -9.0423 -7.2666 -7.2662 -4.9197 -4.9193 -0.7862 -0.7851 1.5759 1.5776 3.6162 3.6166 4.2216 4.2222 5.0912 5.0936 5.2772 5.2803 9.9503 9.9524 10.7652 10.7666 11.5753 11.5756 13.1504 13.1518 16.5883 16.5898 17.7373 17.7395 18.4289 18.4297 19.6061 19.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.2646 0.3011 ( 1217 PWs) bands (ev): -10.5303 -10.5303 -9.8115 -9.8115 -6.6651 -6.6649 -5.8308 -5.8306 0.6399 0.6409 1.8832 1.8835 3.7672 3.7695 4.0594 4.0612 4.5904 4.5934 4.9002 4.9032 9.4500 9.4516 9.8928 9.8947 12.0727 12.0735 12.6765 12.6776 17.3035 17.3046 17.7540 17.7552 18.9283 18.9294 19.4265 19.4280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1156-0.0000 ( 1223 PWs) bands (ev): -11.6165 -11.6165 -8.7311 -8.7308 -7.4206 -7.4199 -4.0116 -4.0112 -1.7786 -1.7774 1.5267 1.5291 4.3068 4.3086 4.3985 4.3985 4.9504 4.9530 5.9744 5.9744 10.1288 10.1328 10.9502 10.9508 11.4565 11.4566 13.5599 13.5599 15.5296 15.5303 16.9323 16.9346 18.0305 18.0317 20.3468 20.3470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1156 0.1506 ( 1209 PWs) bands (ev): -11.4409 -11.4409 -9.2607 -9.2606 -7.0188 -7.0185 -4.4860 -4.4856 -1.1487 -1.1475 1.9257 1.9276 3.9535 3.9541 4.5209 4.5209 4.9410 4.9429 5.7834 5.7834 9.5867 9.5887 10.6476 10.6491 11.6761 11.6761 13.3599 13.3599 15.7683 15.7692 16.9458 16.9480 18.3039 18.3049 20.1524 20.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000-0.1156 0.3011 ( 1214 PWs) bands (ev): -10.9314 -10.9314 -10.1516 -10.1516 -6.2887 -6.2886 -5.4001 -5.4000 0.2801 0.2810 1.7549 1.7552 3.9496 3.9514 4.6694 4.6713 4.8621 4.8621 5.3372 5.3373 9.1607 9.1623 9.7063 9.7083 12.2151 12.2151 12.8481 12.8481 16.3904 16.3906 16.8660 16.8671 18.8244 18.8256 19.5693 19.5712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0335-0.0000 ( 1218 PWs) bands (ev): -11.7158 -11.7158 -8.7564 -8.7562 -6.8526 -6.8521 -3.3847 -3.3843 -1.7969 -1.7955 2.0491 2.0523 3.6235 3.6252 3.7659 3.7668 4.4315 4.4341 5.4010 5.4022 9.7191 9.7226 10.5564 10.5608 10.7955 10.8008 12.7436 12.7454 16.3285 16.3303 17.5881 17.5905 18.5197 18.5215 19.9085 19.9087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0335 0.1506 ( 1216 PWs) bands (ev): -11.5374 -11.5373 -9.2940 -9.2939 -6.4161 -6.4158 -3.8222 -3.8219 -1.2412 -1.2399 2.2820 2.2841 3.3560 3.3574 3.9255 3.9270 4.4688 4.4713 5.2203 5.2215 9.3061 9.3084 10.4656 10.4677 10.8871 10.8888 12.5207 12.5223 16.4011 16.4028 17.6297 17.6319 18.6381 18.6397 19.9375 19.9384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.0335 0.3011 ( 1214 PWs) bands (ev): -11.0181 -11.0180 -10.2174 -10.2173 -5.6192 -5.6191 -4.7083 -4.7082 0.0797 0.0807 1.5659 1.5666 3.7162 3.7188 4.1847 4.1882 4.4584 4.4610 4.8105 4.8114 9.0584 9.0601 9.6997 9.7015 11.3487 11.3495 11.9734 11.9747 16.9303 16.9313 17.5063 17.5075 18.9258 18.9274 19.4554 19.4567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1826-0.0000 ( 1213 PWs) bands (ev): -11.4744 -11.4744 -8.5941 -8.5938 -6.0121 -6.0114 -2.7232 -2.7229 -1.5564 -1.5544 2.0498 2.0518 2.4802 2.4827 2.8586 2.8602 3.8090 3.8119 4.3865 4.3893 9.1406 9.1445 9.5575 9.5632 10.3439 10.3482 11.4973 11.5007 17.1540 17.1567 18.1809 18.1824 19.2154 19.2179 20.4657 20.4701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1826 0.1506 ( 1213 PWs) bands (ev): -11.2976 -11.2975 -9.0925 -9.0923 -5.5818 -5.5813 -3.0772 -3.0768 -1.1308 -1.1292 1.8785 1.8800 2.5293 2.5309 3.0711 3.0732 3.7859 3.7890 4.2829 4.2856 8.9758 8.9787 9.6545 9.6595 10.2113 10.2150 11.2875 11.2905 17.0579 17.0602 18.2971 18.2984 19.3067 19.3078 20.3856 20.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.1826 0.3011 ( 1215 PWs) bands (ev): -10.7831 -10.7831 -9.9920 -9.9920 -4.7677 -4.7673 -3.8784 -3.8781 -0.0643 -0.0631 1.1182 1.1192 2.8082 2.8087 3.2622 3.2634 3.7617 3.7653 4.1047 4.1070 9.0076 9.0090 9.5855 9.5879 10.1349 10.1361 10.7315 10.7335 17.3467 17.3483 18.0180 18.0188 19.6960 19.6986 20.1492 20.1525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4422-0.0000 ( 1227 PWs) bands (ev): -9.9355 -9.9355 -8.0216 -8.0214 -4.5676 -4.5663 -3.0021 -3.0018 -2.0655 -2.0635 -0.0850 -0.0850 1.2909 1.2917 2.0354 2.0380 2.8060 2.8066 4.3359 4.3371 7.9566 7.9594 8.8728 8.8760 9.6396 9.6418 11.2170 11.2193 16.9743 16.9751 17.5144 17.5160 19.1380 19.1424 19.7757 19.7782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4422 0.1506 ( 1224 PWs) bands (ev): -9.7881 -9.7881 -8.2467 -8.2465 -4.5400 -4.5391 -3.3439 -3.3432 -1.5416 -1.5395 -0.3169 -0.3160 1.4526 1.4534 2.1930 2.1956 2.8825 2.8838 4.2152 4.2165 7.8408 7.8427 8.6500 8.6528 9.8775 9.8791 11.0628 11.0646 16.7929 16.7940 17.9582 17.9595 19.0727 19.0768 19.6078 19.6110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4422 0.3011 ( 1220 PWs) bands (ev): -9.3733 -9.3732 -8.7899 -8.7897 -4.3149 -4.3144 -3.8610 -3.8606 -0.9011 -0.8994 -0.5911 -0.5898 1.7918 1.7922 2.1560 2.1572 3.2871 3.2891 3.8613 3.8628 7.7821 7.7832 8.1626 8.1647 10.3194 10.3210 10.7373 10.7389 17.1343 17.1358 17.7111 17.7127 19.2121 19.2146 19.6703 19.6730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5913-0.0000 ( 1217 PWs) bands (ev): -9.3250 -9.3249 -8.1216 -8.1215 -4.1118 -4.1116 -3.4076 -3.4070 -2.5129 -2.5116 -0.6048 -0.6045 1.5873 1.5888 1.6602 1.6620 2.8498 2.8533 4.4819 4.4850 7.7605 7.7619 8.6490 8.6530 9.8579 9.8594 11.2258 11.2269 16.8644 16.8661 17.5835 17.5838 18.8840 18.8883 19.7870 19.7882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5913 0.1506 ( 1225 PWs) bands (ev): -9.2038 -9.2037 -8.2089 -8.2088 -4.2010 -4.2007 -3.9322 -3.9317 -1.8709 -1.8693 -0.7999 -0.7991 1.6572 1.6587 2.0081 2.0103 2.9237 2.9271 4.3259 4.3286 7.7086 7.7108 8.3997 8.4030 10.0631 10.0641 11.0462 11.0471 16.7501 16.7517 17.7511 17.7517 19.1303 19.1346 19.5389 19.5430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5913 0.3011 ( 1228 PWs) bands (ev): -8.8807 -8.8805 -8.4876 -8.4874 -4.3846 -4.3840 -4.3052 -4.3046 -1.3070 -1.3056 -1.0439 -1.0428 2.0186 2.0201 2.3462 2.3489 3.2251 3.2273 3.8746 3.8759 7.6494 7.6521 7.9464 7.9493 10.4296 10.4312 10.7378 10.7392 16.9850 16.9867 17.3882 17.3892 19.3998 19.4027 19.6949 19.6993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7403-0.0000 ( 1217 PWs) bands (ev): -9.1703 -9.1702 -8.3291 -8.3289 -5.2791 -5.2785 -3.7937 -3.7934 -1.4209 -1.4187 -0.7736 -0.7733 1.2516 1.2530 1.7533 1.7561 3.5469 3.5508 4.7843 4.7873 8.1772 8.1807 9.1640 9.1685 10.5104 10.5148 11.3969 11.3982 17.0774 17.0805 17.6842 17.6854 18.8018 18.8057 19.7172 19.7193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7403 0.1506 ( 1225 PWs) bands (ev): -9.0625 -9.0623 -8.3569 -8.3566 -5.3178 -5.3172 -4.2600 -4.2596 -1.0511 -1.0494 -0.8539 -0.8532 1.4210 1.4230 2.1656 2.1680 3.5599 3.5637 4.5915 4.5943 8.2086 8.2121 8.9266 8.9301 10.3992 10.4018 11.1960 11.1977 16.9930 16.9959 17.7225 17.7231 19.1815 19.1842 19.7211 19.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.7403 0.3011 ( 1229 PWs) bands (ev): -8.7893 -8.7890 -8.5026 -8.5023 -5.2800 -5.2795 -4.9199 -4.9195 -0.9672 -0.9665 -0.7890 -0.7879 2.2054 2.2071 2.9211 2.9227 3.3938 3.3967 3.9955 3.9973 8.2500 8.2529 8.5103 8.5131 10.3957 10.3970 10.7601 10.7621 17.1093 17.1117 17.4722 17.4733 19.6906 19.6939 20.0142 20.0190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8894-0.0000 ( 1218 PWs) bands (ev): -9.5291 -9.5291 -8.6140 -8.6137 -6.3348 -6.3343 -4.3911 -4.3908 -0.5630 -0.5612 0.0406 0.0409 1.0116 1.0132 1.9173 1.9187 4.4332 4.4372 5.2652 5.2670 9.1507 9.1537 10.3226 10.3311 11.1715 11.1800 11.6578 11.6601 17.5069 17.5086 17.6290 17.6322 19.0867 19.0888 19.5899 19.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8894 0.1506 ( 1221 PWs) bands (ev): -9.4109 -9.4108 -8.6257 -8.6255 -6.3824 -6.3820 -4.8846 -4.8843 -0.1249 -0.1240 0.0955 0.0971 1.5360 1.5378 1.8629 1.8651 4.3677 4.3713 5.0644 5.0661 9.2434 9.2463 10.0056 10.0112 10.8634 10.8680 11.3737 11.3761 17.5214 17.5249 17.9543 17.9553 19.2529 19.2548 19.8600 19.8636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.8894 0.3011 ( 1228 PWs) bands (ev): -9.1045 -9.1044 -8.7741 -8.7738 -6.2680 -6.2676 -5.7131 -5.7128 0.0515 0.0519 0.4081 0.4092 2.2220 2.2233 2.6636 2.6651 4.0126 4.0152 4.3784 4.3798 9.3788 9.3811 9.5860 9.5887 10.5461 10.5472 10.8065 10.8088 17.6491 17.6517 18.0045 18.0059 19.9101 19.9133 20.3406 20.3450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0385-0.0000 ( 1211 PWs) bands (ev): -10.0473 -10.0473 -8.9986 -8.9985 -7.0210 -7.0207 -4.9517 -4.9517 -0.4813 -0.4807 0.3751 0.3762 1.6294 1.6295 3.3776 3.3781 5.1406 5.1446 5.6788 5.6799 10.3962 10.3982 11.0501 11.0548 11.8011 11.8030 12.3439 12.3486 17.1040 17.1050 18.2792 18.2832 18.9806 18.9820 19.1380 19.1405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0385 0.1506 ( 1222 PWs) bands (ev): -9.9163 -9.9163 -8.9999 -8.9998 -7.1030 -7.1027 -5.4673 -5.4672 0.2636 0.2644 0.6857 0.6865 1.9024 1.9026 3.0825 3.0826 4.9799 4.9834 5.4434 5.4444 10.4748 10.4777 10.4966 10.4990 11.4380 11.4397 12.1905 12.1922 17.9223 17.9229 18.2648 18.2685 19.0316 19.0332 19.3564 19.3585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.0385 0.3011 ( 1223 PWs) bands (ev): -9.5680 -9.5680 -9.1724 -9.1723 -6.9914 -6.9912 -6.3639 -6.3638 1.3024 1.3025 1.4919 1.4930 2.5725 2.5733 2.6560 2.6568 4.4796 4.4817 4.6600 4.6601 9.9247 9.9266 10.2172 10.2195 11.3632 11.3641 11.8196 11.8198 18.3735 18.3768 18.6008 18.6040 19.3268 19.3294 19.7763 19.7795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3031 0.0000 ( 1208 PWs) bands (ev): -10.6085 -10.6084 -9.1199 -9.1197 -7.4876 -7.4872 -5.1629 -5.1627 -0.8622 -0.8612 0.2185 0.2198 3.3185 3.3186 4.9421 4.9449 5.4960 5.5006 5.8324 5.8336 11.1165 11.1196 11.3435 11.3454 11.9377 11.9385 13.6215 13.6230 16.1875 16.1888 17.5960 17.5972 18.0001 18.0005 18.9605 18.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3031 0.1506 ( 1217 PWs) bands (ev): -10.4607 -10.4606 -9.1813 -9.1811 -7.5410 -7.5408 -5.6820 -5.6819 -0.1506 -0.1495 0.7350 0.7363 3.4608 3.4610 4.5962 4.5976 5.2687 5.2716 5.6078 5.6091 10.4616 10.4628 11.0092 11.0109 12.0321 12.0324 13.4818 13.4825 16.7454 16.7465 17.7874 17.7883 18.4032 18.4036 19.0662 19.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3031 0.3011 ( 1221 PWs) bands (ev): -10.0530 -10.0529 -9.5261 -9.5260 -7.3153 -7.3151 -6.6051 -6.6050 1.2019 1.2028 1.6848 1.6854 3.7851 3.7861 3.9737 3.9742 4.6813 4.6838 4.8812 4.8835 9.8791 9.8802 10.2171 10.2186 12.5259 12.5263 13.0893 13.0899 17.3742 17.3753 17.7636 17.7648 19.1522 19.1530 19.3476 19.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1541-0.0000 ( 1217 PWs) bands (ev): -11.0294 -11.0294 -8.9329 -8.9326 -7.7270 -7.7264 -4.9643 -4.9640 -1.2758 -1.2747 0.5370 0.5386 4.1653 4.1653 5.2276 5.2288 5.6990 5.7009 5.8448 5.8449 10.8989 10.9024 11.3694 11.3707 12.0889 12.0889 14.0827 14.0827 15.4323 15.4328 16.8805 16.8823 17.7121 17.7124 19.4514 19.4534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1541 0.1506 ( 1215 PWs) bands (ev): -10.8685 -10.8684 -9.1577 -9.1575 -7.6369 -7.6365 -5.4730 -5.4728 -0.5849 -0.5838 1.0653 1.0668 4.2943 4.2943 4.8140 4.8147 5.5417 5.5433 5.6390 5.6391 10.2377 10.2390 10.9295 10.9305 12.3253 12.3253 13.9258 13.9258 15.8348 15.8353 16.9973 16.9986 18.2445 18.2445 19.5405 19.5428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1541 0.3011 ( 1215 PWs) bands (ev): -10.4120 -10.4120 -9.7605 -9.7605 -7.1930 -7.1930 -6.4011 -6.4010 0.8492 0.8501 1.7838 1.7841 4.1883 4.1888 4.6553 4.6553 4.8539 4.8555 5.1609 5.1609 9.6701 9.6710 10.0427 10.0440 12.8837 12.8837 13.4879 13.4879 16.4559 16.4559 16.9277 16.9283 19.1447 19.1456 19.6518 19.6541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0050-0.0000 ( 1213 PWs) bands (ev): -11.1802 -11.1802 -8.6401 -8.6396 -7.5339 -7.5331 -4.4321 -4.4317 -1.4477 -1.4464 1.1191 1.1211 3.4819 3.4820 4.5894 4.5912 5.3096 5.3104 5.3326 5.3360 10.5425 10.5468 11.0375 11.0382 11.4400 11.4418 13.3335 13.3354 16.2107 16.2123 17.6234 17.6261 18.1542 18.1552 19.6789 19.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0050 0.1506 ( 1216 PWs) bands (ev): -11.0124 -11.0124 -9.0425 -9.0423 -7.2666 -7.2662 -4.9197 -4.9193 -0.7862 -0.7851 1.5759 1.5776 3.6162 3.6166 4.2216 4.2222 5.0912 5.0936 5.2772 5.2803 9.9503 9.9524 10.7652 10.7666 11.5753 11.5756 13.1504 13.1518 16.5883 16.5898 17.7373 17.7395 18.4289 18.4297 19.6061 19.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0050 0.3011 ( 1217 PWs) bands (ev): -10.5303 -10.5303 -9.8115 -9.8115 -6.6651 -6.6649 -5.8308 -5.8306 0.6399 0.6409 1.8832 1.8835 3.7672 3.7695 4.0594 4.0612 4.5904 4.5934 4.9002 4.9032 9.4500 9.4516 9.8928 9.8947 12.0727 12.0735 12.6765 12.6776 17.3035 17.3046 17.7540 17.7552 18.9283 18.9294 19.4265 19.4280 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1441-0.0000 ( 1216 PWs) bands (ev): -11.0221 -11.0220 -8.4015 -8.4012 -6.7968 -6.7961 -3.7129 -3.7124 -1.3805 -1.3788 1.7612 1.7637 2.0129 2.0147 3.2308 3.2320 4.3841 4.3882 4.7776 4.7801 9.7775 9.7818 10.3146 10.3159 10.7583 10.7613 12.1265 12.1298 17.0909 17.0929 18.3319 18.3336 19.0351 19.0369 19.6650 19.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1441 0.1506 ( 1222 PWs) bands (ev): -10.8535 -10.8534 -8.8316 -8.8314 -6.4888 -6.4883 -4.1617 -4.1613 -0.7777 -0.7762 1.7800 1.7810 2.4684 2.4702 2.9978 2.9986 4.2064 4.2091 4.7227 4.7248 9.5197 9.5231 10.2237 10.2247 10.6001 10.6017 11.9276 11.9303 17.2904 17.2925 18.4210 18.4226 19.2539 19.2558 19.5968 19.6003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1441 0.3011 ( 1224 PWs) bands (ev): -10.3672 -10.3671 -9.6344 -9.6343 -5.8437 -5.8435 -5.0189 -5.0187 0.4916 0.4928 1.6283 1.6293 2.5804 2.5810 3.0633 3.0650 4.0045 4.0074 4.5075 4.5101 9.2210 9.2227 9.7121 9.7132 10.7916 10.7928 11.3869 11.3889 17.9631 17.9653 18.4757 18.4772 19.4066 19.4096 19.5236 19.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2931-0.0000 ( 1225 PWs) bands (ev): -10.5765 -10.5765 -8.1651 -8.1648 -5.7271 -5.7261 -3.1053 -3.1049 -1.3449 -1.3426 0.6295 0.6298 1.7347 1.7363 2.2314 2.2346 3.5007 3.5039 4.3404 4.3423 8.6477 8.6514 9.6885 9.6933 9.9563 9.9636 11.4366 11.4395 17.2766 17.2789 17.6691 17.6716 19.4582 19.4629 19.7142 19.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2931 0.1506 ( 1220 PWs) bands (ev): -10.4138 -10.4137 -8.5221 -8.5219 -5.4883 -5.4876 -3.4818 -3.4813 -0.8378 -0.8358 0.5294 0.5296 1.6745 1.6758 2.5800 2.5830 3.4549 3.4576 4.2247 4.2268 8.5568 8.5593 9.5229 9.5248 9.9210 9.9244 11.2846 11.2873 17.1380 17.1402 18.0623 18.0652 19.3303 19.3341 19.7480 19.7503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2931 0.3011 ( 1226 PWs) bands (ev): -9.9465 -9.9464 -9.2522 -9.2521 -4.9293 -4.9288 -4.2063 -4.2059 -0.0266 -0.0254 0.4261 0.4267 1.8124 1.8136 2.5457 2.5467 3.6196 3.6221 4.0072 4.0098 8.5264 8.5270 8.9834 8.9846 10.2153 10.2171 10.7984 10.8008 17.5319 17.5342 18.0433 18.0455 19.4310 19.4334 19.8144 19.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5527 0.0000 ( 1220 PWs) bands (ev): -9.3104 -9.3104 -8.1472 -8.1472 -4.0379 -4.0379 -3.5234 -3.5234 -2.5227 -2.5227 -0.3609 -0.3609 1.5981 1.5981 1.6000 1.6000 2.7004 2.7004 4.2929 4.2929 7.9195 7.9195 8.7369 8.7369 9.7886 9.7886 11.4332 11.4332 17.1423 17.1423 17.7304 17.7304 18.1676 18.1676 19.7610 19.7610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5527 0.1506 ( 1226 PWs) bands (ev): -9.1905 -9.1904 -8.2269 -8.2268 -4.1397 -4.1393 -4.0494 -4.0488 -1.8475 -1.8461 -0.5885 -0.5877 1.6837 1.6842 1.8964 1.8982 2.7956 2.7965 4.1703 4.1712 7.7774 7.7797 8.4920 8.4931 10.0731 10.0742 11.2633 11.2634 16.8233 16.8240 17.9997 18.0000 18.5785 18.5801 19.3847 19.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5527 0.3011 ( 1224 PWs) bands (ev): -8.8722 -8.8720 -8.4901 -8.4899 -4.4251 -4.4245 -4.3612 -4.3606 -1.1593 -1.1577 -0.8597 -0.8584 1.8810 1.8822 2.0794 2.0821 3.2670 3.2673 3.8655 3.8669 7.6176 7.6204 7.9572 7.9593 10.5801 10.5816 10.9469 10.9478 17.0935 17.0937 17.5188 17.5193 19.1825 19.1842 19.2177 19.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4037 0.0000 ( 1225 PWs) bands (ev): -9.5941 -9.5941 -8.1035 -8.1033 -5.0051 -5.0041 -3.4859 -3.4855 -1.6876 -1.6856 -0.3637 -0.3636 1.2453 1.2458 1.9781 1.9803 3.1052 3.1090 4.4203 4.4230 8.1663 8.1694 9.0687 9.0718 10.0988 10.1040 11.5007 11.5027 17.3484 17.3500 17.6778 17.6795 18.2884 18.2891 19.6500 19.6519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4037 0.1506 ( 1221 PWs) bands (ev): -9.4606 -9.4605 -8.2367 -8.2365 -5.0193 -5.0185 -3.8760 -3.8754 -1.2049 -1.2031 -0.5381 -0.5378 1.3598 1.3612 2.3231 2.3248 3.1441 3.1476 4.2550 4.2576 8.0852 8.0880 8.8436 8.8454 10.1795 10.1823 11.3378 11.3396 17.0277 17.0286 17.9661 17.9679 18.6184 18.6202 19.5120 19.5142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4037 0.3011 ( 1227 PWs) bands (ev): -9.0951 -9.0949 -8.6181 -8.6178 -4.8835 -4.8831 -4.4615 -4.4612 -0.7702 -0.7695 -0.6570 -0.6565 1.8591 1.8603 2.5195 2.5207 3.3993 3.4010 3.8906 3.8928 7.9797 7.9818 8.3218 8.3234 10.5008 10.5022 10.9539 10.9557 17.2769 17.2779 17.6027 17.6045 19.1488 19.1505 19.5387 19.5404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2546 0.0000 ( 1225 PWs) bands (ev): -10.0829 -10.0829 -8.2231 -8.2228 -6.2350 -6.2342 -3.8719 -3.8714 -0.9613 -0.9592 0.2682 0.2685 1.4658 1.4685 2.0460 2.0480 3.9818 3.9858 4.8769 4.8796 8.9977 9.0012 9.9947 10.0019 10.7177 10.7261 11.7258 11.7287 17.4863 17.4878 17.9489 17.9509 18.5968 18.5984 19.5369 19.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2546 0.1506 ( 1224 PWs) bands (ev): -9.9350 -9.9349 -8.4251 -8.4248 -6.1442 -6.1436 -4.3148 -4.3143 -0.4162 -0.4143 0.2352 0.2357 1.5901 1.5918 2.3051 2.3074 3.9087 3.9122 4.7150 4.7175 8.9844 8.9874 9.7630 9.7679 10.4750 10.4802 11.5477 11.5504 17.5163 17.5179 18.0443 18.0473 18.8263 18.8280 19.6653 19.6674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2546 0.3011 ( 1222 PWs) bands (ev): -9.5203 -9.5202 -8.9437 -8.9435 -5.7709 -5.7704 -5.1029 -5.1026 0.1207 0.1217 0.4286 0.4301 1.8969 1.8983 2.8095 2.8110 3.7221 3.7241 4.3013 4.3035 8.9066 8.9082 9.2585 9.2600 10.5128 10.5140 11.0247 11.0271 17.8088 17.8102 17.9543 17.9567 19.3647 19.3664 19.8653 19.8673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1055 0.0000 ( 1211 PWs) bands (ev): -10.4486 -10.4486 -8.6156 -8.6152 -7.0998 -7.0992 -4.5727 -4.5723 -0.8970 -0.8956 0.9231 0.9250 1.7251 1.7254 3.3836 3.3843 4.8823 4.8863 5.4393 5.4411 10.2358 10.2390 10.8171 10.8212 11.4331 11.4345 12.3908 12.3939 17.0875 17.0887 18.6521 18.6556 18.8305 18.8325 18.9818 18.9837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1055 0.1506 ( 1223 PWs) bands (ev): -10.2970 -10.2969 -8.7841 -8.7839 -7.0469 -7.0464 -5.0629 -5.0626 -0.2374 -0.2360 1.2183 1.2196 2.0452 2.0459 3.0969 3.0971 4.7011 4.7042 5.2792 5.2810 10.0993 10.1028 10.4909 10.4931 11.1613 11.1623 12.2112 12.2132 17.6641 17.6654 18.5913 18.5941 18.8835 18.8856 19.2725 19.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1055 0.3011 ( 1224 PWs) bands (ev): -9.8718 -9.8717 -9.2848 -9.2847 -6.6791 -6.6788 -5.9467 -5.9465 0.9866 0.9877 1.6479 1.6485 2.5168 2.5178 2.8434 2.8453 4.2441 4.2462 4.7299 4.7319 9.6573 9.6593 10.0057 10.0078 11.2480 11.2488 11.7662 11.7675 18.4236 18.4264 18.5590 18.5618 19.1807 19.1814 19.5615 19.5640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0435 0.0000 ( 1208 PWs) bands (ev): -10.6085 -10.6084 -9.1199 -9.1197 -7.4876 -7.4872 -5.1629 -5.1627 -0.8622 -0.8612 0.2185 0.2198 3.3185 3.3186 4.9421 4.9449 5.4960 5.5006 5.8324 5.8336 11.1165 11.1196 11.3435 11.3454 11.9377 11.9385 13.6215 13.6230 16.1875 16.1888 17.5960 17.5972 18.0001 18.0005 18.9605 18.9626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0435 0.1506 ( 1217 PWs) bands (ev): -10.4607 -10.4606 -9.1813 -9.1811 -7.5410 -7.5408 -5.6820 -5.6819 -0.1506 -0.1495 0.7350 0.7363 3.4608 3.4610 4.5962 4.5976 5.2687 5.2716 5.6078 5.6091 10.4616 10.4628 11.0092 11.0109 12.0321 12.0324 13.4818 13.4825 16.7454 16.7465 17.7874 17.7883 18.4032 18.4036 19.0662 19.0675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0435 0.3011 ( 1221 PWs) bands (ev): -10.0530 -10.0529 -9.5261 -9.5260 -7.3153 -7.3151 -6.6051 -6.6050 1.2019 1.2028 1.6848 1.6854 3.7851 3.7861 3.9737 3.9742 4.6813 4.6838 4.8812 4.8835 9.8791 9.8802 10.2171 10.2186 12.5259 12.5263 13.0893 13.0899 17.3742 17.3753 17.7636 17.7648 19.1522 19.1530 19.3476 19.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2981 0.0000 ( 1208 PWs) bands (ev): -10.6314 -10.6314 -9.3586 -9.3586 -7.5810 -7.5810 -5.3892 -5.3892 -0.7595 -0.7595 -0.1436 -0.1436 4.0841 4.0841 5.5757 5.5757 5.7947 5.7947 5.9571 5.9571 11.2384 11.2384 11.5581 11.5581 12.3546 12.3546 14.2689 14.2689 15.4021 15.4021 16.8394 16.8394 17.6447 17.6447 18.9528 18.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2981 0.1506 ( 1218 PWs) bands (ev): -10.4876 -10.4876 -9.3723 -9.3723 -7.6778 -7.6778 -5.9195 -5.9195 0.0128 0.0128 0.3542 0.3542 4.2151 4.2151 5.1934 5.1934 5.5845 5.5845 5.6748 5.6748 10.5418 10.5418 11.0744 11.0744 12.5981 12.5981 14.1358 14.1358 15.8479 15.8479 17.0078 17.0078 18.3446 18.3446 19.0653 19.0653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.2981 0.3011 ( 1220 PWs) bands (ev): -10.0959 -10.0959 -9.6178 -9.6178 -7.5379 -7.5379 -6.8541 -6.8541 1.3982 1.3982 1.3997 1.3997 4.4055 4.4055 4.5821 4.5821 4.7484 4.7484 5.0970 5.0970 9.9419 9.9419 10.2658 10.2658 13.1618 13.1618 13.7430 13.7430 16.4337 16.4337 16.9069 16.9069 19.4152 19.4152 19.4656 19.4656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8309 ev ! total energy = -106.26792000 Ry Harris-Foulkes estimate = -106.26791998 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.35438742 Ry hartree contribution = 16.46973236 Ry xc contribution = -32.47681010 Ry ewald contribution = -97.61522969 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CN2.save init_run : 3.08s CPU 3.26s WALL ( 1 calls) electrons : 73.87s CPU 74.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 2.99s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 63.79s CPU 64.42s WALL ( 10 calls) sum_band : 9.89s CPU 10.03s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.12s CPU 0.13s WALL ( 11 calls) mix_rho : 0.02s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 3276 calls) cegterg : 62.47s CPU 63.19s WALL ( 1560 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.58s WALL ( 1560 calls) addusdens : 0.05s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 46.51s CPU 48.66s WALL ( 5031 calls) s_psi : 1.94s CPU 1.95s WALL ( 5031 calls) g_psi : 0.04s CPU 0.06s WALL ( 3315 calls) cdiaghg : 11.15s CPU 11.41s WALL ( 4875 calls) cegterg:over : 1.32s CPU 1.30s WALL ( 3315 calls) cegterg:upda : 0.24s CPU 0.27s WALL ( 3315 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 1560 calls) Called by h_psi: h_psi:vloc : 44.04s CPU 46.07s WALL ( 5031 calls) h_psi:vnl : 2.46s CPU 2.55s WALL ( 5031 calls) add_vuspsi : 1.13s CPU 1.21s WALL ( 5031 calls) General routines calbec : 1.75s CPU 1.74s WALL ( 6591 calls) fft : 0.09s CPU 0.09s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 50.71s CPU 52.46s WALL ( 705740 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 34.09s CPU 33.55s WALL ( 706149 calls) PWSCF : 1m21.88s CPU 1m24.72s WALL This run was terminated on: 16:35:38 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=