Program PWSCF v.5.1.1 starts on 28Aug2015 at 16:33:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 24 13 5 539 220 46 Max 25 14 6 542 237 51 Sum 1191 661 241 25939 10889 2347 bravais-lattice index = 14 lattice parameter (alat) = 6.9586 a.u. unit-cell volume = 259.3858 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 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)= 6.958614 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1325825 0.0765466), wk = 0.0039062 k( 7) = ( 0.0000000 0.1325825 0.2296397), wk = 0.0039062 k( 8) = ( 0.0000000 0.1325825 0.3827328), wk = 0.0039062 k( 9) = ( 0.0000000 0.1325825 0.5358259), wk = 0.0039062 k( 10) = ( 0.0000000 0.2651650 0.1530931), wk = 0.0039062 k( 11) = ( 0.0000000 0.2651650 0.3061862), wk = 0.0039062 k( 12) = ( 0.0000000 0.2651650 0.4592793), wk = 0.0039062 k( 13) = ( 0.0000000 0.2651650 0.6123724), wk = 0.0039062 k( 14) = ( 0.0000000 0.2651650 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.3977476 0.2296397), wk = 0.0039062 k( 16) = ( 0.0000000 0.3977476 0.3827328), wk = 0.0039062 k( 17) = ( 0.0000000 0.3977476 0.5358259), wk = 0.0039062 k( 18) = ( 0.0000000 0.3977476 -0.0765466), wk = 0.0039062 k( 19) = ( 0.0000000 -0.5303301 -0.3061862), wk = 0.0019531 k( 20) = ( 0.0000000 -0.5303301 -0.1530931), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5303301 0.0000000), wk = 0.0039062 k( 22) = ( 0.1250000 0.0441942 0.0765466), wk = 0.0039062 k( 23) = ( 0.1250000 0.0441942 0.2296397), wk = 0.0039062 k( 24) = ( 0.1250000 0.0441942 0.3827328), wk = 0.0039062 k( 25) = ( 0.1250000 0.0441942 0.5358259), wk = 0.0039062 k( 26) = ( 0.1250000 0.1767767 0.1530931), wk = 0.0039062 k( 27) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0039062 k( 28) = ( 0.1250000 0.1767767 0.4592793), wk = 0.0039062 k( 29) = ( 0.1250000 0.1767767 0.6123724), wk = 0.0039062 k( 30) = ( 0.1250000 0.1767767 -0.0000000), wk = 0.0039062 k( 31) = ( 0.1250000 0.3093592 0.2296397), wk = 0.0039062 k( 32) = ( 0.1250000 0.3093592 0.3827328), wk = 0.0039062 k( 33) = ( 0.1250000 0.3093592 0.5358259), wk = 0.0039062 k( 34) = ( 0.1250000 0.3093592 -0.0765466), wk = 0.0039062 k( 35) = ( 0.1250000 0.4419417 0.3061862), wk = 0.0039062 k( 36) = ( 0.1250000 0.4419417 0.4592793), wk = 0.0039062 k( 37) = ( 0.1250000 0.4419417 0.6123724), wk = 0.0039062 k( 38) = ( 0.1250000 0.4419417 -0.1530931), wk = 0.0039062 k( 39) = ( 0.1250000 0.4419417 -0.0000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.4861359 -0.2296397), wk = 0.0039062 k( 41) = ( 0.1250000 -0.4861359 -0.0765466), wk = 0.0039062 k( 42) = ( 0.1250000 -0.4861359 -0.8420121), wk = 0.0039062 k( 43) = ( 0.1250000 -0.4861359 -0.6889190), wk = 0.0039062 k( 44) = ( 0.1250000 -0.3535534 -0.1530931), wk = 0.0039062 k( 45) = ( 0.1250000 -0.3535534 0.0000000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.3535534 0.3061862), wk = 0.0039062 k( 47) = ( 0.1250000 -0.3535534 -0.7654655), wk = 0.0039062 k( 48) = ( 0.1250000 -0.3535534 -0.6123724), wk = 0.0039062 k( 49) = ( 0.1250000 -0.2209709 -0.0765466), wk = 0.0039062 k( 50) = ( 0.1250000 -0.2209709 0.2296397), wk = 0.0039062 k( 51) = ( 0.1250000 -0.2209709 0.3827328), wk = 0.0039062 k( 52) = ( 0.1250000 -0.2209709 -0.6889190), wk = 0.0039062 k( 53) = ( 0.1250000 -0.0883883 0.0000000), wk = 0.0039062 k( 54) = ( 0.1250000 -0.0883883 0.1530931), wk = 0.0039062 k( 55) = ( 0.1250000 -0.0883883 0.3061862), wk = 0.0039062 k( 56) = ( 0.1250000 -0.0883883 0.4592793), wk = 0.0039062 k( 57) = ( 0.1250000 -0.0883883 -0.6123724), wk = 0.0039062 k( 58) = ( 0.2500000 0.0883883 0.1530931), wk = 0.0039062 k( 59) = ( 0.2500000 0.0883883 0.3061862), wk = 0.0039062 k( 60) = ( 0.2500000 0.0883883 0.4592793), wk = 0.0039062 k( 61) = ( 0.2500000 0.0883883 0.6123724), wk = 0.0039062 k( 62) = ( 0.2500000 0.0883883 -0.0000000), wk = 0.0039062 k( 63) = ( 0.2500000 0.2209709 0.2296397), wk = 0.0039062 k( 64) = ( 0.2500000 0.2209709 0.3827328), wk = 0.0039062 k( 65) = ( 0.2500000 0.2209709 0.5358259), wk = 0.0039062 k( 66) = ( 0.2500000 0.2209709 -0.0765466), wk = 0.0039062 k( 67) = ( 0.2500000 0.3535534 0.3061862), wk = 0.0039062 k( 68) = ( 0.2500000 0.3535534 0.4592793), wk = 0.0039062 k( 69) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0039062 k( 70) = ( 0.2500000 0.3535534 -0.1530931), wk = 0.0039062 k( 71) = ( 0.2500000 0.3535534 -0.0000000), wk = 0.0039062 k( 72) = ( 0.2500000 0.4861359 0.3827328), wk = 0.0039062 k( 73) = ( 0.2500000 0.4861359 0.5358259), wk = 0.0039062 k( 74) = ( 0.2500000 0.4861359 -0.2296397), wk = 0.0039062 k( 75) = ( 0.2500000 0.4861359 -0.0765466), wk = 0.0039062 k( 76) = ( 0.2500000 -0.4419417 -0.1530931), wk = 0.0039062 k( 77) = ( 0.2500000 -0.4419417 0.0000000), wk = 0.0039062 k( 78) = ( 0.2500000 -0.4419417 0.3061862), wk = 0.0039062 k( 79) = ( 0.2500000 -0.4419417 -0.7654655), wk = 0.0039062 k( 80) = ( 0.2500000 -0.4419417 -0.6123724), wk = 0.0039062 k( 81) = ( 0.2500000 -0.3093592 -0.0765466), wk = 0.0039062 k( 82) = ( 0.2500000 -0.3093592 0.2296397), wk = 0.0039062 k( 83) = ( 0.2500000 -0.3093592 0.3827328), wk = 0.0039062 k( 84) = ( 0.2500000 -0.3093592 -0.6889190), wk = 0.0039062 k( 85) = ( 0.2500000 -0.1767767 0.0000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.1767767 0.1530931), wk = 0.0039062 k( 87) = ( 0.2500000 -0.1767767 0.3061862), wk = 0.0039062 k( 88) = ( 0.2500000 -0.1767767 0.4592793), wk = 0.0039062 k( 89) = ( 0.2500000 -0.1767767 -0.6123724), wk = 0.0039062 k( 90) = ( 0.2500000 -0.0441942 0.0765466), wk = 0.0039062 k( 91) = ( 0.2500000 -0.0441942 0.2296397), wk = 0.0039062 k( 92) = ( 0.2500000 -0.0441942 0.3827328), wk = 0.0039062 k( 93) = ( 0.2500000 -0.0441942 0.5358259), wk = 0.0039062 k( 94) = ( 0.3750000 0.1325825 0.2296397), wk = 0.0039062 k( 95) = ( 0.3750000 0.1325825 0.3827328), wk = 0.0039062 k( 96) = ( 0.3750000 0.1325825 0.5358259), wk = 0.0039062 k( 97) = ( 0.3750000 0.1325825 -0.0765466), wk = 0.0039062 k( 98) = ( 0.3750000 0.2651650 0.3061862), wk = 0.0039062 k( 99) = ( 0.3750000 0.2651650 0.4592793), wk = 0.0039062 k( 100) = ( 0.3750000 0.2651650 0.6123724), wk = 0.0039062 k( 101) = ( 0.3750000 0.2651650 -0.1530931), wk = 0.0039062 k( 102) = ( 0.3750000 0.2651650 -0.0000000), wk = 0.0039062 k( 103) = ( 0.3750000 0.3977476 0.3827328), wk = 0.0039062 k( 104) = ( 0.3750000 0.3977476 0.5358259), wk = 0.0039062 k( 105) = ( 0.3750000 0.3977476 -0.2296397), wk = 0.0039062 k( 106) = ( 0.3750000 0.3977476 -0.0765466), wk = 0.0039062 k( 107) = ( 0.3750000 0.5303301 0.4592793), wk = 0.0039062 k( 108) = ( 0.3750000 0.5303301 0.6123724), wk = 0.0039062 k( 109) = ( 0.3750000 0.5303301 0.9185587), wk = 0.0039062 k( 110) = ( 0.3750000 0.5303301 -0.1530931), wk = 0.0039062 k( 111) = ( 0.3750000 0.5303301 -0.0000000), wk = 0.0039062 k( 112) = ( 0.3750000 -0.3977476 -0.0765466), wk = 0.0039062 k( 113) = ( 0.3750000 -0.3977476 0.2296397), wk = 0.0039062 k( 114) = ( 0.3750000 -0.3977476 0.3827328), wk = 0.0039062 k( 115) = ( 0.3750000 -0.3977476 -0.6889190), wk = 0.0039062 k( 116) = ( 0.3750000 -0.2651650 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 -0.2651650 0.1530931), wk = 0.0039062 k( 118) = ( 0.3750000 -0.2651650 0.3061862), wk = 0.0039062 k( 119) = ( 0.3750000 -0.2651650 0.4592793), wk = 0.0039062 k( 120) = ( 0.3750000 -0.2651650 -0.6123724), wk = 0.0039062 k( 121) = ( 0.3750000 -0.1325825 0.0765466), wk = 0.0039062 k( 122) = ( 0.3750000 -0.1325825 0.2296397), wk = 0.0039062 k( 123) = ( 0.3750000 -0.1325825 0.3827328), wk = 0.0039062 k( 124) = ( 0.3750000 -0.1325825 0.5358259), wk = 0.0039062 k( 125) = ( 0.3750000 -0.0000000 0.1530931), wk = 0.0039062 k( 126) = ( 0.3750000 -0.0000000 0.3061862), wk = 0.0039062 k( 127) = ( 0.3750000 -0.0000000 0.4592793), wk = 0.0039062 k( 128) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0039062 k( 129) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 130) = ( -0.5000000 -0.1767767 -0.3061862), wk = 0.0019531 k( 131) = ( -0.5000000 -0.1767767 -0.1530931), wk = 0.0039062 k( 132) = ( -0.5000000 -0.1767767 0.0000000), wk = 0.0039062 k( 133) = ( -0.5000000 -0.0441942 -0.2296397), wk = 0.0039062 k( 134) = ( -0.5000000 -0.0441942 -0.0765466), wk = 0.0039062 k( 135) = ( -0.5000000 -0.0441942 -0.8420121), wk = 0.0039062 k( 136) = ( -0.5000000 -0.0441942 -0.6889190), wk = 0.0039062 k( 137) = ( -0.5000000 0.0883883 -0.1530931), wk = 0.0039062 k( 138) = ( -0.5000000 0.0883883 0.0000000), wk = 0.0039062 k( 139) = ( -0.5000000 0.0883883 0.3061862), wk = 0.0039062 k( 140) = ( -0.5000000 0.0883883 -0.7654655), wk = 0.0039062 k( 141) = ( -0.5000000 0.0883883 -0.6123724), wk = 0.0039062 k( 142) = ( -0.5000000 0.2209709 -0.0765466), wk = 0.0039062 k( 143) = ( -0.5000000 0.2209709 0.2296397), wk = 0.0039062 k( 144) = ( -0.5000000 0.2209709 0.3827328), wk = 0.0039062 k( 145) = ( -0.5000000 0.2209709 -0.6889190), wk = 0.0039062 k( 146) = ( -0.5000000 -0.7071068 -0.6123724), wk = 0.0019531 k( 147) = ( -0.5000000 -0.7071068 -0.4592793), wk = 0.0039062 k( 148) = ( -0.5000000 -0.7071068 -0.3061862), wk = 0.0039062 k( 149) = ( -0.5000000 -0.7071068 -0.1530931), wk = 0.0039062 k( 150) = ( -0.5000000 -0.7071068 -1.2247449), wk = 0.0019531 k( 151) = ( 0.0000000 -0.1325825 0.0765466), wk = 0.0039062 k( 152) = ( 0.0000000 -0.1325825 0.2296397), wk = 0.0039062 k( 153) = ( 0.0000000 -0.1325825 0.3827328), wk = 0.0039062 k( 154) = ( 0.0000000 -0.1325825 0.5358259), wk = 0.0039062 k( 155) = ( 0.0000000 -0.2651650 0.1530931), wk = 0.0039062 k( 156) = ( 0.0000000 -0.2651650 0.3061862), wk = 0.0039062 k( 157) = ( 0.0000000 -0.2651650 0.4592793), wk = 0.0039062 k( 158) = ( 0.0000000 -0.3977476 0.2296397), wk = 0.0039062 k( 159) = ( 0.0000000 -0.3977476 0.3827328), wk = 0.0039062 k( 160) = ( 0.0000000 -0.3977476 0.5358259), wk = 0.0039062 k( 161) = ( 0.0000000 -0.3977476 -0.0765466), wk = 0.0039062 k( 162) = ( 0.0000000 0.5303301 -0.3061862), wk = 0.0019531 k( 163) = ( 0.0000000 0.5303301 -0.1530931), wk = 0.0039062 k( 164) = ( -0.1250000 -0.0441942 0.0765466), wk = 0.0039062 k( 165) = ( -0.1250000 -0.0441942 0.2296397), wk = 0.0039062 k( 166) = ( -0.1250000 -0.0441942 0.3827328), wk = 0.0039062 k( 167) = ( -0.1250000 -0.0441942 0.5358259), wk = 0.0039062 k( 168) = ( -0.1250000 -0.1767767 0.1530931), wk = 0.0039062 k( 169) = ( -0.1250000 -0.1767767 0.3061862), wk = 0.0039062 k( 170) = ( -0.1250000 -0.1767767 0.4592793), wk = 0.0039062 k( 171) = ( -0.1250000 -0.3093592 0.2296397), wk = 0.0039062 k( 172) = ( -0.1250000 -0.3093592 0.3827328), wk = 0.0039062 k( 173) = ( -0.1250000 -0.3093592 0.5358259), wk = 0.0039062 k( 174) = ( -0.1250000 -0.3093592 -0.0765466), wk = 0.0039062 k( 175) = ( -0.1250000 -0.4419417 0.3061862), wk = 0.0039062 k( 176) = ( -0.1250000 -0.4419417 0.4592793), wk = 0.0039062 k( 177) = ( -0.1250000 -0.4419417 -0.1530931), wk = 0.0039062 k( 178) = ( -0.1250000 0.4861359 -0.2296397), wk = 0.0039062 k( 179) = ( -0.1250000 0.4861359 -0.0765466), wk = 0.0039062 k( 180) = ( -0.1250000 0.4861359 -0.8420121), wk = 0.0039062 k( 181) = ( -0.1250000 0.4861359 -0.6889190), wk = 0.0039062 k( 182) = ( -0.1250000 0.3535534 -0.1530931), wk = 0.0039062 k( 183) = ( -0.1250000 0.3535534 0.3061862), wk = 0.0039062 k( 184) = ( -0.1250000 0.3535534 -0.7654655), wk = 0.0039062 k( 185) = ( -0.1250000 0.2209709 -0.0765466), wk = 0.0039062 k( 186) = ( -0.1250000 0.2209709 0.2296397), wk = 0.0039062 k( 187) = ( -0.1250000 0.2209709 0.3827328), wk = 0.0039062 k( 188) = ( -0.1250000 0.2209709 -0.6889190), wk = 0.0039062 k( 189) = ( -0.1250000 0.0883883 0.1530931), wk = 0.0039062 k( 190) = ( -0.1250000 0.0883883 0.3061862), wk = 0.0039062 k( 191) = ( -0.1250000 0.0883883 0.4592793), wk = 0.0039062 k( 192) = ( -0.2500000 -0.0883883 0.1530931), wk = 0.0039062 k( 193) = ( -0.2500000 -0.0883883 0.3061862), wk = 0.0039062 k( 194) = ( -0.2500000 -0.0883883 0.4592793), wk = 0.0039062 k( 195) = ( -0.2500000 -0.2209709 0.2296397), wk = 0.0039062 k( 196) = ( -0.2500000 -0.2209709 0.3827328), wk = 0.0039062 k( 197) = ( -0.2500000 -0.2209709 0.5358259), wk = 0.0039062 k( 198) = ( -0.2500000 -0.2209709 -0.0765466), wk = 0.0039062 k( 199) = ( -0.2500000 -0.3535534 0.3061862), wk = 0.0039062 k( 200) = ( -0.2500000 -0.3535534 0.4592793), wk = 0.0039062 k( 201) = ( -0.2500000 -0.3535534 -0.1530931), wk = 0.0039062 k( 202) = ( -0.2500000 -0.4861359 0.3827328), wk = 0.0039062 k( 203) = ( -0.2500000 -0.4861359 0.5358259), wk = 0.0039062 k( 204) = ( -0.2500000 -0.4861359 -0.2296397), wk = 0.0039062 k( 205) = ( -0.2500000 -0.4861359 -0.0765466), wk = 0.0039062 k( 206) = ( -0.2500000 0.4419417 -0.1530931), wk = 0.0039062 k( 207) = ( -0.2500000 0.4419417 0.3061862), wk = 0.0039062 k( 208) = ( -0.2500000 0.4419417 -0.7654655), wk = 0.0039062 k( 209) = ( -0.2500000 0.3093592 -0.0765466), wk = 0.0039062 k( 210) = ( -0.2500000 0.3093592 0.2296397), wk = 0.0039062 k( 211) = ( -0.2500000 0.3093592 0.3827328), wk = 0.0039062 k( 212) = ( -0.2500000 0.3093592 -0.6889190), wk = 0.0039062 k( 213) = ( -0.2500000 0.1767767 0.1530931), wk = 0.0039062 k( 214) = ( -0.2500000 0.1767767 0.3061862), wk = 0.0039062 k( 215) = ( -0.2500000 0.1767767 0.4592793), wk = 0.0039062 k( 216) = ( -0.2500000 0.0441942 0.0765466), wk = 0.0039062 k( 217) = ( -0.2500000 0.0441942 0.2296397), wk = 0.0039062 k( 218) = ( -0.2500000 0.0441942 0.3827328), wk = 0.0039062 k( 219) = ( -0.2500000 0.0441942 0.5358259), wk = 0.0039062 k( 220) = ( -0.3750000 -0.1325825 0.2296397), wk = 0.0039062 k( 221) = ( -0.3750000 -0.1325825 0.3827328), wk = 0.0039062 k( 222) = ( -0.3750000 -0.1325825 0.5358259), wk = 0.0039062 k( 223) = ( -0.3750000 -0.1325825 -0.0765466), wk = 0.0039062 k( 224) = ( -0.3750000 -0.2651650 0.3061862), wk = 0.0039062 k( 225) = ( -0.3750000 -0.2651650 0.4592793), wk = 0.0039062 k( 226) = ( -0.3750000 -0.2651650 -0.1530931), wk = 0.0039062 k( 227) = ( -0.3750000 -0.3977476 0.3827328), wk = 0.0039062 k( 228) = ( -0.3750000 -0.3977476 0.5358259), wk = 0.0039062 k( 229) = ( -0.3750000 -0.3977476 -0.2296397), wk = 0.0039062 k( 230) = ( -0.3750000 -0.3977476 -0.0765466), wk = 0.0039062 k( 231) = ( -0.3750000 -0.5303301 0.4592793), wk = 0.0039062 k( 232) = ( -0.3750000 -0.5303301 0.9185587), wk = 0.0039062 k( 233) = ( -0.3750000 -0.5303301 -0.1530931), wk = 0.0039062 k( 234) = ( -0.3750000 0.3977476 -0.0765466), wk = 0.0039062 k( 235) = ( -0.3750000 0.3977476 0.2296397), wk = 0.0039062 k( 236) = ( -0.3750000 0.3977476 0.3827328), wk = 0.0039062 k( 237) = ( -0.3750000 0.3977476 -0.6889190), wk = 0.0039062 k( 238) = ( -0.3750000 0.2651650 0.1530931), wk = 0.0039062 k( 239) = ( -0.3750000 0.2651650 0.3061862), wk = 0.0039062 k( 240) = ( -0.3750000 0.2651650 0.4592793), wk = 0.0039062 k( 241) = ( -0.3750000 0.1325825 0.0765466), wk = 0.0039062 k( 242) = ( -0.3750000 0.1325825 0.2296397), wk = 0.0039062 k( 243) = ( -0.3750000 0.1325825 0.3827328), wk = 0.0039062 k( 244) = ( -0.3750000 0.1325825 0.5358259), wk = 0.0039062 k( 245) = ( -0.3750000 0.0000000 0.1530931), wk = 0.0039062 k( 246) = ( -0.3750000 0.0000000 0.3061862), wk = 0.0039062 k( 247) = ( -0.3750000 0.0000000 0.4592793), wk = 0.0039062 k( 248) = ( 0.5000000 0.1767767 -0.3061862), wk = 0.0019531 k( 249) = ( 0.5000000 0.1767767 -0.1530931), wk = 0.0039062 k( 250) = ( 0.5000000 0.0441942 -0.2296397), wk = 0.0039062 k( 251) = ( 0.5000000 0.0441942 -0.0765466), wk = 0.0039062 k( 252) = ( 0.5000000 0.0441942 -0.8420121), wk = 0.0039062 k( 253) = ( 0.5000000 0.0441942 -0.6889190), wk = 0.0039062 k( 254) = ( 0.5000000 -0.0883883 -0.1530931), wk = 0.0039062 k( 255) = ( 0.5000000 -0.0883883 0.3061862), wk = 0.0039062 k( 256) = ( 0.5000000 -0.0883883 -0.7654655), wk = 0.0039062 k( 257) = ( 0.5000000 -0.2209709 -0.0765466), wk = 0.0039062 k( 258) = ( 0.5000000 -0.2209709 0.2296397), wk = 0.0039062 k( 259) = ( 0.5000000 -0.2209709 0.3827328), wk = 0.0039062 k( 260) = ( 0.5000000 -0.2209709 -0.6889190), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 12) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 15) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 17) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 18) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 20) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 21) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 22) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 23) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 24) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 25) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 26) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 27) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 28) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 29) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 30) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 31) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 32) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 33) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 34) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 35) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 43) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 44) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 45) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 46) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 50) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 51) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 52) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 53) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 54) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 55) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 56) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 58) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 59) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 60) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 61) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 62) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 63) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 64) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 65) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 66) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 67) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 68) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 69) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 70) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 71) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 72) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0039062 k( 73) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 74) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 75) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 76) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 77) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 78) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 79) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 82) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 83) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 84) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 85) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 86) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 87) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 88) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 89) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 90) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 91) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 92) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 93) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 94) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0039062 k( 95) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 96) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 97) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 99) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 100) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 101) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 102) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 103) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0039062 k( 104) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 105) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 106) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 107) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0039062 k( 108) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 109) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 110) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 111) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 112) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 113) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 114) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 115) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 116) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 117) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 118) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 119) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 120) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 121) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0039062 k( 122) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 123) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 124) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 125) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 126) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 127) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 128) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 129) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 130) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0019531 k( 131) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 132) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 133) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 134) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 135) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 136) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 137) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 138) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 139) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 140) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 141) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 142) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 143) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 144) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 145) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 146) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 147) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 148) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 149) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 150) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 151) = ( 0.0000000 -0.1250000 0.1250000), wk = 0.0039062 k( 152) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0039062 k( 153) = ( 0.0000000 -0.1250000 0.3750000), wk = 0.0039062 k( 154) = ( 0.0000000 -0.1250000 0.5000000), wk = 0.0039062 k( 155) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0039062 k( 156) = ( 0.0000000 -0.2500000 0.3750000), wk = 0.0039062 k( 157) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0039062 k( 158) = ( 0.0000000 -0.3750000 0.3750000), wk = 0.0039062 k( 159) = ( 0.0000000 -0.3750000 0.5000000), wk = 0.0039062 k( 160) = ( 0.0000000 -0.3750000 0.6250000), wk = 0.0039062 k( 161) = ( 0.0000000 -0.3750000 0.1250000), wk = 0.0039062 k( 162) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0019531 k( 163) = ( 0.0000000 0.5000000 -0.3750000), wk = 0.0039062 k( 164) = ( -0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( -0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( -0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( -0.1250000 0.0000000 0.5000000), wk = 0.0039062 k( 168) = ( -0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 169) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 170) = ( -0.1250000 -0.1250000 0.5000000), wk = 0.0039062 k( 171) = ( -0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 172) = ( -0.1250000 -0.2500000 0.5000000), wk = 0.0039062 k( 173) = ( -0.1250000 -0.2500000 0.6250000), wk = 0.0039062 k( 174) = ( -0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 175) = ( -0.1250000 -0.3750000 0.5000000), wk = 0.0039062 k( 176) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0039062 k( 177) = ( -0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 178) = ( -0.1250000 0.5000000 -0.3750000), wk = 0.0039062 k( 179) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0039062 k( 180) = ( -0.1250000 0.5000000 -0.8750000), wk = 0.0039062 k( 181) = ( -0.1250000 0.5000000 -0.7500000), wk = 0.0039062 k( 182) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 183) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 184) = ( -0.1250000 0.3750000 -0.7500000), wk = 0.0039062 k( 185) = ( -0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 186) = ( -0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 187) = ( -0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 188) = ( -0.1250000 0.2500000 -0.6250000), wk = 0.0039062 k( 189) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 190) = ( -0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 191) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 192) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 193) = ( -0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 194) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0039062 k( 195) = ( -0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 196) = ( -0.2500000 -0.1250000 0.5000000), wk = 0.0039062 k( 197) = ( -0.2500000 -0.1250000 0.6250000), wk = 0.0039062 k( 198) = ( -0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 199) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0039062 k( 200) = ( -0.2500000 -0.2500000 0.6250000), wk = 0.0039062 k( 201) = ( -0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 202) = ( -0.2500000 -0.3750000 0.6250000), wk = 0.0039062 k( 203) = ( -0.2500000 -0.3750000 0.7500000), wk = 0.0039062 k( 204) = ( -0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( -0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0039062 k( 207) = ( -0.2500000 0.5000000 0.1250000), wk = 0.0039062 k( 208) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0039062 k( 209) = ( -0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 210) = ( -0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 211) = ( -0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 212) = ( -0.2500000 0.3750000 -0.6250000), wk = 0.0039062 k( 213) = ( -0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 214) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 215) = ( -0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 216) = ( -0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 217) = ( -0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 218) = ( -0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 219) = ( -0.2500000 0.1250000 0.5000000), wk = 0.0039062 k( 220) = ( -0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 221) = ( -0.3750000 0.0000000 0.5000000), wk = 0.0039062 k( 222) = ( -0.3750000 0.0000000 0.6250000), wk = 0.0039062 k( 223) = ( -0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 224) = ( -0.3750000 -0.1250000 0.5000000), wk = 0.0039062 k( 225) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0039062 k( 226) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 227) = ( -0.3750000 -0.2500000 0.6250000), wk = 0.0039062 k( 228) = ( -0.3750000 -0.2500000 0.7500000), wk = 0.0039062 k( 229) = ( -0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 230) = ( -0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 231) = ( -0.3750000 -0.3750000 0.7500000), wk = 0.0039062 k( 232) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0039062 k( 233) = ( -0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 234) = ( -0.3750000 0.5000000 -0.1250000), wk = 0.0039062 k( 235) = ( -0.3750000 0.5000000 0.1250000), wk = 0.0039062 k( 236) = ( -0.3750000 0.5000000 0.2500000), wk = 0.0039062 k( 237) = ( -0.3750000 0.5000000 -0.6250000), wk = 0.0039062 k( 238) = ( -0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 239) = ( -0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 240) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 241) = ( -0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.3750000 0.2500000 0.5000000), wk = 0.0039062 k( 245) = ( -0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 246) = ( -0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 247) = ( -0.3750000 0.1250000 0.5000000), wk = 0.0039062 k( 248) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 249) = ( 0.5000000 0.0000000 -0.3750000), wk = 0.0039062 k( 250) = ( 0.5000000 -0.1250000 -0.3750000), wk = 0.0039062 k( 251) = ( 0.5000000 -0.1250000 -0.2500000), wk = 0.0039062 k( 252) = ( 0.5000000 -0.1250000 -0.8750000), wk = 0.0039062 k( 253) = ( 0.5000000 -0.1250000 -0.7500000), wk = 0.0039062 k( 254) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0039062 k( 255) = ( 0.5000000 -0.2500000 0.1250000), wk = 0.0039062 k( 256) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0039062 k( 257) = ( 0.5000000 -0.3750000 -0.1250000), wk = 0.0039062 k( 258) = ( 0.5000000 -0.3750000 0.1250000), wk = 0.0039062 k( 259) = ( 0.5000000 -0.3750000 0.2500000), wk = 0.0039062 k( 260) = ( 0.5000000 -0.3750000 -0.6250000), wk = 0.0039062 Dense grid: 25939 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10889 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 64, 28) NL pseudopotentials 0.03 Mb ( 32, 64) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 542) G-vector shells 0.00 Mb ( 153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 64, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.05 Mb ( 64, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 19.99980, renormalised to 20.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 57.9 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 80.9 secs total energy = -54.31771342 Ry Harris-Foulkes estimate = -54.46029960 Ry estimated scf accuracy < 0.50796991 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 92.9 secs total energy = -54.26816409 Ry Harris-Foulkes estimate = -54.33327047 Ry estimated scf accuracy < 0.16276449 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 107.8 secs total energy = -54.28114187 Ry Harris-Foulkes estimate = -54.28554857 Ry estimated scf accuracy < 0.01169459 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.85E-05, avg # of iterations = 3.7 total cpu time spent up to now is 125.5 secs total energy = -54.28229955 Ry Harris-Foulkes estimate = -54.28346295 Ry estimated scf accuracy < 0.00175286 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.76E-06, avg # of iterations = 3.1 total cpu time spent up to now is 142.8 secs total energy = -54.28272772 Ry Harris-Foulkes estimate = -54.28280622 Ry estimated scf accuracy < 0.00024834 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 2.2 total cpu time spent up to now is 155.7 secs total energy = -54.28275140 Ry Harris-Foulkes estimate = -54.28275224 Ry estimated scf accuracy < 0.00000238 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 173.4 secs total energy = -54.28275245 Ry Harris-Foulkes estimate = -54.28275347 Ry estimated scf accuracy < 0.00000204 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 187.7 secs total energy = -54.28275296 Ry Harris-Foulkes estimate = -54.28275301 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.30E-10, avg # of iterations = 1.7 total cpu time spent up to now is 199.2 secs total energy = -54.28275298 Ry Harris-Foulkes estimate = -54.28275298 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 2.0 total cpu time spent up to now is 213.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1409 PWs) bands (ev): -11.0012 -11.0012 -1.6789 -1.6789 -1.6774 -1.6774 -1.6774 -1.6774 1.9954 1.9954 1.9954 1.9954 2.1673 2.1673 2.1686 2.1686 2.1686 2.1686 3.0599 3.0599 11.5760 11.5760 11.5798 11.5798 11.5798 11.5798 16.0819 16.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1531 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3062 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4377 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4593 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.6124 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.0765 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.2296 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0444 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.3827 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1326 0.5358 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.1531 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4377 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.3062 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2645 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.4593 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2328 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652 0.6124 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1011 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2652-0.0000 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3977 0.2296 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3977 0.3827 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3977 0.5358 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3977-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.3062 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303-0.1531 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9489 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5303 0.0000 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0442 0.0765 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0442 0.2296 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0444 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0442 0.3827 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2645 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.0442 0.5358 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1768 0.1531 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0444 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1768 0.3062 ( 1376 PWs) bands (ev): -9.8991 -9.8991 -5.0923 -5.0920 -3.1197 -3.1192 -1.9814 -1.9814 1.6686 1.6687 1.8107 1.8123 2.3286 2.3325 3.6928 3.6945 4.2915 4.2925 4.7925 4.7938 11.7367 11.7387 13.0758 13.0765 16.0984 16.1011 16.4069 16.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1768 0.4593 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1768 0.6124 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0684 -7.0683 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0848 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3938 16.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1768-0.0000 ( 1377 PWs) bands (ev): -10.6249 -10.6249 -3.3953 -3.3948 -2.6011 -2.6005 -0.5676 -0.5665 0.5625 0.5638 1.5673 1.5678 2.4745 2.4762 2.7154 2.7173 3.3797 3.3798 4.2427 4.2428 10.8352 10.8372 12.6166 12.6174 14.1097 14.1126 15.4697 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3094 0.2296 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3094 0.3827 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3094 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7855 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6264 16.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3094-0.0765 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4419 0.3062 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4419 0.4593 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0684 -7.0683 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0848 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3937 16.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4419 0.6124 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6267 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4419-0.1531 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.4419-0.0000 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8789 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4861-0.2296 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8856 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4861-0.0765 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.4861-0.8420 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5511 13.5535 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4861-0.6889 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8137 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3536-0.1531 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3536 0.0000 ( 1376 PWs) bands (ev): -9.8991 -9.8991 -5.0922 -5.0920 -3.1197 -3.1192 -1.9814 -1.9814 1.6686 1.6687 1.8107 1.8123 2.3286 2.3325 3.6928 3.6945 4.2915 4.2925 4.7925 4.7938 11.7367 11.7387 13.0758 13.0765 16.0984 16.1011 16.4069 16.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3536 0.3062 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4418 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2218 16.7381 16.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3536-0.7655 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3536-0.6124 ( 1364 PWs) bands (ev): -7.9905 -7.9903 -6.9821 -6.9817 -4.9797 -4.9796 -0.6470 -0.6466 -0.3215 -0.3214 1.3526 1.3541 2.0523 2.0538 4.9857 4.9908 5.3438 5.3445 5.4028 5.4080 13.6199 13.6200 15.5291 15.5315 16.0913 16.0919 17.4929 17.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2210-0.0765 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2210 0.2296 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2217 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0047 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2210 0.3827 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2210-0.6889 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0884 0.0000 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0884 0.1531 ( 1377 PWs) bands (ev): -10.6249 -10.6249 -3.3953 -3.3948 -2.6011 -2.6005 -0.5676 -0.5665 0.5625 0.5638 1.5673 1.5678 2.4745 2.4762 2.7154 2.7173 3.3797 3.3798 4.2427 4.2428 10.8352 10.8372 12.6166 12.6174 14.1097 14.1126 15.4697 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0884 0.3062 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0884 0.4593 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0884-0.6124 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5510 13.5534 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0884 0.1531 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4377 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0884 0.3062 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8387 16.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0884 0.4593 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2328 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0884 0.6124 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1011 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.0884-0.0000 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2210 0.2296 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2645 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2210 0.3827 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9280 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2210 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7855 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6266 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2210-0.0765 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2217 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0047 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536 0.3062 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2328 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536 0.4593 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7855 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6268 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536 0.6124 ( 1400 PWs) bands (ev): -7.5722 -7.5718 -7.5718 -7.5718 -4.1548 -4.1548 -4.1548 -4.1541 3.3029 3.3066 3.3066 3.3067 3.6960 3.6960 3.6960 3.7006 4.8740 4.8752 4.8752 4.8752 13.2290 13.2290 13.2290 13.2299 16.0411 16.0425 16.0425 16.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536-0.1531 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8136 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.3536-0.0000 ( 1365 PWs) bands (ev): -9.5432 -9.5432 -5.0183 -5.0181 -4.1182 -4.1176 -0.8372 -0.8362 -0.0270 -0.0262 0.9568 0.9574 2.7176 2.7177 3.7163 3.7170 4.6767 4.6773 5.2763 5.2767 11.9061 11.9073 14.7849 14.7858 15.8272 15.8286 17.1112 17.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4861 0.3827 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1011 17.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4861 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6264 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4861-0.2296 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1087 16.1108 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4861-0.0765 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9766 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4419-0.1531 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4419 0.0000 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4419 0.3062 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7142 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4419-0.7655 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2196 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4419-0.6124 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0472 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7622 17.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3094-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3094 0.2296 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8136 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3094 0.3827 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3171 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3094-0.6889 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5626 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7622 17.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.0000 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4376 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.1531 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.3062 ( 1365 PWs) bands (ev): -9.5432 -9.5432 -5.0183 -5.0181 -4.1182 -4.1176 -0.8372 -0.8362 -0.0270 -0.0262 0.9568 0.9574 2.7176 2.7177 3.7163 3.7170 4.6767 4.6773 5.2763 5.2767 11.9061 11.9073 14.7849 14.7858 15.8272 15.8286 17.1112 17.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768 0.4593 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9766 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1768-0.6124 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2195 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0442 0.0765 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0442 0.2296 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2216 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0048 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0442 0.3827 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9769 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0442 0.5358 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1087 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1326 0.2296 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1326 0.3827 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1326 0.5358 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1011 17.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1326-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2652 0.3062 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2652 0.4593 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0685 -7.0683 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0848 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3937 16.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2652 0.6124 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6264 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2652-0.1531 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4418 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2218 16.7381 16.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2652-0.0000 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9769 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8136 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3977 0.3827 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1011 17.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3977 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6267 16.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3977-0.2296 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7142 17.1078 17.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.3977-0.0765 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3170 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5303 0.4593 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3609 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5303 0.6124 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0684 -7.0682 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0849 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3938 16.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5303 0.9186 ( 1364 PWs) bands (ev): -7.9905 -7.9903 -6.9821 -6.9816 -4.9797 -4.9796 -0.6470 -0.6466 -0.3214 -0.3214 1.3526 1.3541 2.0523 2.0538 4.9857 4.9908 5.3438 5.3445 5.4028 5.4080 13.6199 13.6200 15.5291 15.5315 16.0913 16.0919 17.4945 17.4958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5303-0.1531 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5626 -6.5624 -5.0952 -5.0950 -1.5055 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0472 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7623 17.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.5303-0.0000 ( 1360 PWs) bands (ev): -7.9625 -7.9624 -6.0779 -6.0778 -5.3482 -5.3477 -1.5998 -1.5987 -0.8161 -0.8160 0.8149 0.8156 2.2500 2.2500 4.9723 4.9749 5.2518 5.2550 6.0138 6.0143 13.8400 13.8412 16.2174 16.2176 16.8113 16.8116 17.5060 17.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3977-0.0765 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6886 1.6893 3.6991 3.7007 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3977 0.2296 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1087 16.1108 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3977 0.3827 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5626 -6.5624 -5.0952 -5.0950 -1.5055 -1.5047 -0.1783 -0.1778 1.0770 1.0782 1.6478 1.6482 5.0471 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7622 17.7645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3977-0.6889 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5795 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6683 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2652 0.0000 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2652 0.1531 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2652 0.3062 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9766 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2652 0.4593 ( 1360 PWs) bands (ev): -7.9625 -7.9624 -6.0779 -6.0778 -5.3482 -5.3477 -1.5998 -1.5987 -0.8161 -0.8160 0.8149 0.8156 2.2500 2.2500 4.9723 4.9749 5.2518 5.2550 6.0138 6.0143 13.8400 13.8412 16.2174 16.2176 16.8113 16.8116 17.5060 17.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2652-0.6124 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5794 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6682 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1326 0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1326 0.2296 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8789 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1326 0.3827 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3170 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.1326 0.5358 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0509 5.2671 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7622 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.1531 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.3062 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4417 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2217 16.7381 16.7409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.4593 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2788 15.2805 15.7131 15.7142 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.6124 ( 1364 PWs) bands (ev): -7.9905 -7.9903 -6.9821 -6.9817 -4.9797 -4.9796 -0.6470 -0.6466 -0.3215 -0.3214 1.3526 1.3541 2.0523 2.0538 4.9857 4.9908 5.3438 5.3445 5.4028 5.4080 13.6199 13.6200 15.5291 15.5315 16.0913 16.0919 17.4929 17.4952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 1376 PWs) bands (ev): -9.8991 -9.8991 -5.0922 -5.0920 -3.1197 -3.1192 -1.9814 -1.9814 1.6686 1.6687 1.8107 1.8123 2.3286 2.3325 3.6928 3.6945 4.2915 4.2925 4.7925 4.7938 11.7367 11.7387 13.0758 13.0765 16.0984 16.1011 16.4069 16.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768-0.3062 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768-0.1531 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8856 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1768 0.0000 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0442-0.2296 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9489 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0442-0.0765 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.0442-0.8420 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5511 13.5535 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0442-0.6889 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.1531 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.0000 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884 0.3062 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1087 16.1108 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.7655 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2196 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0884-0.6124 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0508 5.2671 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7625 17.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210-0.0765 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8856 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 0.2296 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7142 17.1078 17.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210 0.3827 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5626 -6.5624 -5.0952 -5.0950 -1.5055 -1.5047 -0.1783 -0.1778 1.0770 1.0782 1.6478 1.6482 5.0472 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7625 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2210-0.6889 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5795 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6683 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.6124 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.4593 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5511 13.5535 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7071-0.3062 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2196 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-0.1531 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5794 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6683 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7071-1.2247 ( 1368 PWs) bands (ev): -6.4412 -6.4412 -6.4407 -6.4407 -6.4407 -6.4407 -1.1597 -1.1597 -1.1597 -1.1597 -1.1580 -1.1580 3.2509 3.2509 5.6689 5.6689 5.6773 5.6773 5.6773 5.6773 15.7919 15.7919 15.7923 15.7923 15.7923 15.7923 15.8572 15.8572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1326 0.0765 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1326 0.2296 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5536 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1326 0.3827 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1326 0.5358 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9827 12.9833 14.1495 14.1500 15.6384 15.6394 16.8856 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2652 0.1531 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4376 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2652 0.3062 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2652 0.4593 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3977 0.2296 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3977 0.3827 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6886 1.6893 3.6991 3.7008 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3977 0.5358 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3609 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1013 17.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3977-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.3062 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5303-0.1531 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9828 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0442 0.0765 ( 1385 PWs) bands (ev): -10.8122 -10.8122 -2.9713 -2.9709 -1.9667 -1.9665 -1.0544 -1.0531 1.3315 1.3329 1.5946 1.5968 2.3939 2.3948 2.4626 2.4629 2.8860 2.8890 3.7921 3.7932 10.8830 10.8855 12.0604 12.0613 13.2371 13.2398 15.8376 15.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0442 0.2296 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5536 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0442 0.3827 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.0442 0.5358 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7007 3.9489 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1768 0.1531 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5536 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1768 0.3062 ( 1376 PWs) bands (ev): -9.8991 -9.8991 -5.0922 -5.0920 -3.1197 -3.1192 -1.9814 -1.9814 1.6686 1.6687 1.8107 1.8123 2.3286 2.3325 3.6928 3.6945 4.2915 4.2925 4.7925 4.7938 11.7367 11.7387 13.0758 13.0765 16.0984 16.1011 16.4069 16.4073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.1768 0.4593 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5474 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3094 0.2296 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3094 0.3827 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3094 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0586 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6264 16.6272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.3094-0.0765 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2216 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0048 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.4419 0.3062 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9828 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.4419 0.4593 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0684 -7.0682 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0849 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3938 16.3945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250-0.4419-0.1531 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4417 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2217 16.7381 16.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4861-0.2296 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7008 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4861-0.0765 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.4861-0.8420 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5510 13.5534 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.4861-0.6889 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7142 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3536-0.1531 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3536 0.3062 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3536-0.7655 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2210-0.0765 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2210 0.2296 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2210 0.3827 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9769 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2210-0.6889 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2788 15.2805 15.7131 15.7142 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0884 0.1531 ( 1377 PWs) bands (ev): -10.6249 -10.6249 -3.3953 -3.3948 -2.6011 -2.6005 -0.5676 -0.5665 0.5625 0.5638 1.5673 1.5678 2.4745 2.4762 2.7154 2.7173 3.3797 3.3798 4.2427 4.2428 10.8352 10.8372 12.6166 12.6174 14.1097 14.1126 15.4697 15.4704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0884 0.3062 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2216 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0048 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0884 0.4593 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4417 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2217 16.7381 16.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0884 0.1531 ( 1374 PWs) bands (ev): -10.2577 -10.2577 -4.5672 -4.5670 -2.5117 -2.5115 -1.1502 -1.1493 0.4983 0.4989 1.4376 1.4389 2.9591 2.9604 3.3307 3.3319 3.5699 3.5719 4.7549 4.7556 11.2714 11.2736 13.1537 13.1549 14.8839 14.8859 16.2350 16.2366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0884 0.3062 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.0884 0.4593 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6926 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2210 0.2296 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2210 0.3827 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2210 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6265 16.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2210-0.0765 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.3536 0.3062 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.3536 0.4593 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6305 15.6323 16.6261 16.6270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.3536-0.1531 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9769 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4861 0.3827 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2676 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4861 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6266 16.6273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4861-0.2296 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.4861-0.0765 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3170 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4419-0.1531 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2329 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9889 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4419 0.3062 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.4419-0.7655 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2195 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.3094-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.3094 0.2296 ( 1369 PWs) bands (ev): -9.3790 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8136 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.3094 0.3827 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9766 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.3094-0.6889 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0509 5.2671 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7625 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.1768 0.1531 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6342 -4.6340 -3.2220 -3.2217 -0.5301 -0.5289 0.1109 0.1121 1.0419 1.0429 3.0047 3.0070 3.1837 3.1862 4.3178 4.3192 4.7871 4.7874 11.3376 11.3395 13.7426 13.7437 15.1092 15.1101 16.1627 16.1650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.1768 0.3062 ( 1365 PWs) bands (ev): -9.5432 -9.5432 -5.0183 -5.0181 -4.1182 -4.1176 -0.8372 -0.8362 -0.0270 -0.0262 0.9568 0.9574 2.7176 2.7177 3.7163 3.7170 4.6767 4.6773 5.2763 5.2767 11.9061 11.9073 14.7849 14.7858 15.8272 15.8286 17.1112 17.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.1768 0.4593 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3170 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0442 0.0765 ( 1382 PWs) bands (ev): -10.4400 -10.4400 -4.0443 -4.0441 -2.5535 -2.5532 -1.0775 -1.0767 0.8522 0.8529 1.6441 1.6450 2.3388 2.3411 3.1208 3.1229 3.6785 3.6816 4.4164 4.4178 11.0653 11.0676 12.7967 12.7975 14.7279 14.7304 15.7599 15.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0442 0.2296 ( 1372 PWs) bands (ev): -10.0756 -10.0756 -4.6332 -4.6330 -3.2243 -3.2240 -0.4041 -0.4039 -0.1449 -0.1443 1.3276 1.3282 2.5664 2.5681 3.4441 3.4451 4.4741 4.4775 4.6507 4.6529 11.3742 11.3756 13.6599 13.6610 15.0713 15.0723 16.3299 16.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0442 0.3827 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8789 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8135 15.8150 17.1055 17.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500 0.0442 0.5358 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.1326 0.2296 ( 1358 PWs) bands (ev): -9.3995 -9.3995 -6.1556 -6.1556 -2.9325 -2.9324 -1.4196 -1.4192 -0.0545 -0.0543 1.3725 1.3731 3.6176 3.6188 3.9661 3.9679 4.2022 4.2030 5.3448 5.3455 12.3957 12.3977 14.0290 14.0297 15.3769 15.3791 16.4429 16.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.1326 0.3827 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9828 12.9833 14.1495 14.1500 15.6384 15.6394 16.8858 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.1326 0.5358 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2675 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3609 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.1326-0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2645 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2652 0.3062 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7008 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2652 0.4593 ( 1360 PWs) bands (ev): -8.3814 -8.3813 -7.0684 -7.0682 -4.0975 -4.0972 -2.7436 -2.7434 1.4183 1.4184 2.3347 2.3349 4.0838 4.0849 4.0883 4.0888 4.8101 4.8107 5.0594 5.0602 12.8875 12.8876 13.9477 13.9480 15.6132 15.6149 16.3939 16.3946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.2652-0.1531 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.3977 0.3827 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2676 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.3977 0.5358 ( 1367 PWs) bands (ev): -8.2439 -8.2438 -7.0012 -7.0010 -4.4389 -4.4385 -3.1644 -3.1642 2.0600 2.0601 2.9990 3.0012 3.5049 3.5073 4.2835 4.2870 4.7834 4.7856 5.0566 5.0585 12.8125 12.8129 13.7573 13.7581 15.6304 15.6323 16.6264 16.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.3977-0.2296 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.3977-0.0765 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9767 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.5303 0.4593 ( 1372 PWs) bands (ev): -8.2554 -8.2553 -7.0525 -7.0522 -4.6135 -4.6133 -1.8061 -1.8059 0.5782 0.5784 2.2660 2.2676 3.1943 3.1953 4.4058 4.4095 4.9935 4.9943 5.3576 5.3608 13.0140 13.0149 14.6706 14.6716 15.4535 15.4558 17.1010 17.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.5303 0.9186 ( 1364 PWs) bands (ev): -7.9905 -7.9903 -6.9821 -6.9817 -4.9797 -4.9796 -0.6470 -0.6466 -0.3215 -0.3214 1.3526 1.3541 2.0523 2.0538 4.9857 4.9908 5.3438 5.3445 5.4028 5.4080 13.6199 13.6200 15.5291 15.5315 16.0913 16.0919 17.4930 17.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.5303-0.1531 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0509 5.2671 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5818 17.7623 17.7645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3977-0.0765 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9828 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3977 0.2296 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3977 0.3827 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0471 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7622 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3977-0.6889 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5794 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6682 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.2652 0.1531 ( 1360 PWs) bands (ev): -9.2269 -9.2269 -6.0909 -6.0908 -3.6456 -3.6454 -0.8538 -0.8525 -0.1764 -0.1747 1.0933 1.0940 3.3415 3.3438 3.4398 3.4418 5.0089 5.0110 5.3667 5.3680 12.5091 12.5115 14.8500 14.8511 15.2206 15.2218 16.7381 16.7410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.2652 0.3062 ( 1362 PWs) bands (ev): -8.7253 -8.7253 -5.9773 -5.9773 -4.5970 -4.5967 -1.3170 -1.3163 -0.0435 -0.0433 1.1047 1.1056 2.1793 2.1800 4.1748 4.1768 5.1474 5.1498 5.7915 5.7929 13.0112 13.0129 15.8437 15.8446 16.5755 16.5768 16.9405 16.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.2652 0.4593 ( 1360 PWs) bands (ev): -7.9625 -7.9624 -6.0779 -6.0778 -5.3482 -5.3477 -1.5998 -1.5987 -0.8161 -0.8160 0.8149 0.8156 2.2500 2.2500 4.9723 4.9749 5.2518 5.2550 6.0138 6.0143 13.8400 13.8412 16.2174 16.2176 16.8113 16.8116 17.5060 17.5097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.1326 0.0765 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4424 -5.4422 -3.2626 -3.2624 -1.3849 -1.3845 0.4779 0.4784 1.5451 1.5460 3.2314 3.2334 3.5526 3.5549 4.3704 4.3722 5.0516 5.0523 11.9001 11.9021 13.6537 13.6546 15.4717 15.4732 16.8388 16.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.1326 0.2296 ( 1369 PWs) bands (ev): -9.3791 -9.3790 -5.5802 -5.5801 -3.9967 -3.9964 -0.6756 -0.6750 -0.0995 -0.0992 0.9770 0.9778 2.8790 2.8793 3.8833 3.8850 4.7072 4.7097 5.3477 5.3508 12.2476 12.2489 14.5677 14.5685 15.8136 15.8150 17.1055 17.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.1326 0.3827 ( 1362 PWs) bands (ev): -8.7254 -8.7253 -5.9767 -5.9766 -4.5977 -4.5974 -1.3210 -1.3203 -0.0498 -0.0496 1.1781 1.1782 2.0662 2.0664 4.6120 4.6147 4.6300 4.6306 5.9212 5.9240 13.0569 13.0578 15.5123 15.5128 16.8526 16.8537 17.1582 17.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.1326 0.5358 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0472 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7622 17.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.0000 0.1531 ( 1375 PWs) bands (ev): -9.7257 -9.7257 -5.4419 -5.4418 -3.2646 -3.2643 -1.3741 -1.3739 0.3794 0.3796 1.8547 1.8550 2.6997 2.7019 3.8766 3.8787 4.4393 4.4415 4.9675 4.9685 11.9403 11.9418 13.5446 13.5456 15.6636 15.6661 16.7335 16.7343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.0000 0.3062 ( 1360 PWs) bands (ev): -9.2270 -9.2269 -6.0900 -6.0899 -3.6479 -3.6477 -0.7641 -0.7627 -0.3776 -0.3757 1.4187 1.4193 2.6190 2.6206 4.2993 4.3011 4.5161 4.5171 5.5049 5.5075 12.6021 12.6025 14.3063 14.3067 16.0909 16.0936 16.5853 16.5867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.0000 0.4593 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8137 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.3062 ( 1352 PWs) bands (ev): -8.7037 -8.7037 -7.1125 -7.1125 -3.0835 -3.0835 -1.5346 -1.5346 -0.2442 -0.2442 1.3461 1.3461 4.0022 4.0022 4.1188 4.1188 4.4537 4.4537 5.5086 5.5086 13.2565 13.2565 14.3027 14.3027 15.2756 15.2756 16.5819 16.5819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1768-0.1531 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6886 1.6893 3.6991 3.7008 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0442-0.2296 ( 1362 PWs) bands (ev): -8.8195 -8.8195 -6.7704 -6.7703 -3.6539 -3.6537 -1.6095 -1.6093 0.1338 0.1341 1.8166 1.8169 3.3017 3.3035 4.3132 4.3151 4.6903 4.6910 5.3980 5.3998 12.9828 12.9833 14.1495 14.1500 15.6384 15.6394 16.8857 16.8881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0442-0.0765 ( 1360 PWs) bands (ev): -9.0657 -9.0657 -6.2531 -6.2529 -3.8264 -3.8260 -2.5582 -2.5580 1.5154 1.5157 2.2438 2.2444 3.2374 3.2396 4.1370 4.1392 4.6694 4.6719 5.0860 5.0875 12.5463 12.5475 13.4752 13.4761 15.9084 15.9097 16.9279 16.9295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0442-0.8420 ( 1356 PWs) bands (ev): -8.5385 -8.5384 -7.0085 -7.0084 -3.7999 -3.7998 -0.9629 -0.9616 -0.3819 -0.3801 1.3632 1.3640 2.9952 2.9964 3.7909 3.7932 5.1611 5.1630 5.7818 5.7844 13.5510 13.5534 14.6310 14.6318 15.5007 15.5028 16.8784 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0442-0.6889 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8136 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.0884-0.1531 ( 1358 PWs) bands (ev): -8.9127 -8.9127 -6.3648 -6.3646 -4.2337 -4.2335 -1.6807 -1.6806 0.5468 0.5470 2.0543 2.0553 3.1717 3.1728 4.1735 4.1765 4.8595 4.8620 5.2328 5.2367 12.7199 12.7209 14.1192 14.1202 15.6917 15.6925 16.9888 16.9901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.0884 0.3062 ( 1371 PWs) bands (ev): -8.5012 -8.5011 -6.6541 -6.6539 -4.4806 -4.4805 -0.8422 -0.8414 -0.1599 -0.1590 1.1373 1.1382 2.6009 2.6016 4.1292 4.1317 5.3257 5.3297 5.6444 5.6487 13.3575 13.3597 15.2789 15.2805 15.7131 15.7143 17.1078 17.1087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.0884-0.7655 ( 1362 PWs) bands (ev): -8.0587 -8.0586 -6.7560 -6.7558 -4.7436 -4.7434 -1.5024 -1.5017 0.2195 0.2202 1.0479 1.0490 1.7033 1.7039 4.4211 4.4237 5.5633 5.5650 5.8803 5.8835 14.0527 14.0557 15.4079 15.4092 16.1925 16.1940 17.6965 17.6978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2210-0.0765 ( 1362 PWs) bands (ev): -8.8195 -8.8194 -6.7706 -6.7705 -3.6530 -3.6528 -1.6149 -1.6146 0.1724 0.1728 1.6887 1.6893 3.6991 3.7008 3.9488 3.9510 4.6858 4.6877 5.4655 5.4673 12.9401 12.9420 14.3320 14.3322 15.2830 15.2841 16.8514 16.8530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2210 0.2296 ( 1371 PWs) bands (ev): -8.5013 -8.5012 -6.6537 -6.6535 -4.4811 -4.4810 -0.8312 -0.8306 -0.2006 -0.1998 1.2374 1.2382 2.4557 2.4563 4.3905 4.3932 4.9710 4.9725 5.8137 5.8170 13.4052 13.4066 14.9752 14.9761 16.1088 16.1109 17.1585 17.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2210 0.3827 ( 1361 PWs) bands (ev): -7.9231 -7.9229 -6.5627 -6.5624 -5.0952 -5.0950 -1.5054 -1.5047 -0.1783 -0.1778 1.0770 1.0783 1.6478 1.6482 5.0472 5.0509 5.2670 5.2712 5.8775 5.8806 14.0212 14.0228 15.7401 15.7414 16.5814 16.5819 17.7622 17.7648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2210-0.6889 ( 1358 PWs) bands (ev): -7.3200 -7.3198 -6.5220 -6.5218 -5.5794 -5.5791 -1.6913 -1.6903 -0.7792 -0.7788 0.0162 0.0173 2.6085 2.6087 5.3274 5.3301 5.6657 5.6661 5.7603 5.7633 14.6662 14.6682 15.7103 15.7113 16.2437 16.2446 17.4026 17.4046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.9844 ev ! total energy = -54.28275299 Ry Harris-Foulkes estimate = -54.28275298 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.44753023 Ry hartree contribution = 8.50303377 Ry xc contribution = -21.62809573 Ry ewald contribution = -46.60522126 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HC.save init_run : 7.94s CPU 25.52s WALL ( 1 calls) electrons : 149.64s CPU 156.15s WALL ( 1 calls) Called by init_run: wfcinit : 5.71s CPU 9.13s WALL ( 1 calls) potinit : 0.64s CPU 2.45s WALL ( 1 calls) Called by electrons: c_bands : 129.43s CPU 131.09s WALL ( 10 calls) sum_band : 17.88s CPU 20.10s WALL ( 10 calls) v_of_rho : 0.50s CPU 1.52s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.49s CPU 0.82s WALL ( 11 calls) newd : 0.32s CPU 0.85s WALL ( 11 calls) mix_rho : 1.53s CPU 2.90s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.28s WALL ( 5460 calls) cegterg : 125.86s CPU 126.50s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 0.47s CPU 1.13s WALL ( 2600 calls) addusdens : 0.05s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 77.16s CPU 81.02s WALL ( 9126 calls) s_psi : 2.69s CPU 3.68s WALL ( 9126 calls) g_psi : 0.07s CPU 0.11s WALL ( 6266 calls) cdiaghg : 27.56s CPU 27.33s WALL ( 8866 calls) cegterg:over : 9.49s CPU 7.88s WALL ( 6266 calls) cegterg:upda : 0.32s CPU 0.86s WALL ( 6266 calls) cegterg:last : 0.08s CPU 0.44s WALL ( 2600 calls) Called by h_psi: h_psi:vloc : 66.25s CPU 69.71s WALL ( 9126 calls) h_psi:vnl : 10.87s CPU 11.20s WALL ( 9126 calls) add_vuspsi : 1.03s CPU 2.80s WALL ( 9126 calls) General routines calbec : 13.66s CPU 12.72s WALL ( 11726 calls) fft : 0.97s CPU 1.98s WALL ( 325 calls) ffts : 0.05s CPU 0.19s WALL ( 84 calls) fftw : 74.62s CPU 78.44s WALL ( 927800 calls) interpolate : 0.15s CPU 0.33s WALL ( 84 calls) Parallel routines fft_scatter : 60.81s CPU 64.83s WALL ( 928209 calls) PWSCF : 2m50.59s CPU 3m52.32s WALL This run was terminated on: 16:37:23 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=