Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 30 9 963 524 95 Max 45 31 10 967 540 98 Sum 1613 1095 349 34739 19159 3463 bravais-lattice index = 14 lattice parameter (alat) = 10.8946 a.u. unit-cell volume = 454.2651 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.894645 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.780483 celldm(5)= 0.780483 celldm(6)= 0.780483 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.780483 0.625177 0.000000 ) a(3) = ( 0.780483 0.274049 0.561910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.248419 -0.780115 ) b(2) = ( 0.000000 1.599547 -0.780115 ) b(3) = ( 0.000000 0.000000 1.779643 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2224554), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4449108), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.6673661), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.8898215), wk = 0.0019531 k( 6) = ( 0.0000000 0.1999434 -0.0975143), wk = 0.0039062 k( 7) = ( 0.0000000 0.1999434 0.1249410), wk = 0.0039062 k( 8) = ( 0.0000000 0.1999434 0.3473964), wk = 0.0039062 k( 9) = ( 0.0000000 0.1999434 0.5698518), wk = 0.0039062 k( 10) = ( 0.0000000 0.1999434 -0.9873359), wk = 0.0039062 k( 11) = ( 0.0000000 0.1999434 -0.7648805), wk = 0.0039062 k( 12) = ( 0.0000000 0.1999434 -0.5424251), wk = 0.0039062 k( 13) = ( 0.0000000 0.1999434 -0.3199697), wk = 0.0039062 k( 14) = ( 0.0000000 0.3998867 -0.1950287), wk = 0.0039062 k( 15) = ( 0.0000000 0.3998867 0.0274267), wk = 0.0039062 k( 16) = ( 0.0000000 0.3998867 0.2498821), wk = 0.0039062 k( 17) = ( 0.0000000 0.3998867 0.4723374), wk = 0.0039062 k( 18) = ( 0.0000000 0.3998867 -1.0848502), wk = 0.0039062 k( 19) = ( 0.0000000 0.3998867 -0.8623948), wk = 0.0039062 k( 20) = ( 0.0000000 0.3998867 -0.6399394), wk = 0.0039062 k( 21) = ( 0.0000000 0.3998867 -0.4174841), wk = 0.0039062 k( 22) = ( 0.0000000 0.5998301 -0.2925430), wk = 0.0039062 k( 23) = ( 0.0000000 0.5998301 -0.0700877), wk = 0.0039062 k( 24) = ( 0.0000000 0.5998301 0.1523677), wk = 0.0039062 k( 25) = ( 0.0000000 0.5998301 0.3748231), wk = 0.0039062 k( 26) = ( 0.0000000 0.5998301 -1.1823645), wk = 0.0039062 k( 27) = ( 0.0000000 0.5998301 -0.9599092), wk = 0.0039062 k( 28) = ( 0.0000000 0.5998301 -0.7374538), wk = 0.0039062 k( 29) = ( 0.0000000 0.5998301 -0.5149984), wk = 0.0039062 k( 30) = ( 0.0000000 -0.7997734 0.3900574), wk = 0.0019531 k( 31) = ( 0.0000000 -0.7997734 0.6125128), wk = 0.0039062 k( 32) = ( 0.0000000 -0.7997734 0.8349681), wk = 0.0039062 k( 33) = ( 0.0000000 -0.7997734 1.0574235), wk = 0.0039062 k( 34) = ( 0.0000000 -0.7997734 -0.4997641), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1560524 -0.0975143), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1560524 0.1249410), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1560524 0.3473964), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1560524 0.5698518), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1560524 -0.9873359), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1560524 -0.7648805), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1560524 -0.5424251), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1560524 -0.3199697), wk = 0.0039062 k( 43) = ( 0.1250000 0.0438910 -0.1950287), wk = 0.0039062 k( 44) = ( 0.1250000 0.0438910 0.0274267), wk = 0.0039062 k( 45) = ( 0.1250000 0.0438910 0.2498821), wk = 0.0039062 k( 46) = ( 0.1250000 0.0438910 0.4723374), wk = 0.0039062 k( 47) = ( 0.1250000 0.0438910 -1.0848502), wk = 0.0039062 k( 48) = ( 0.1250000 0.0438910 -0.8623948), wk = 0.0039062 k( 49) = ( 0.1250000 0.0438910 -0.6399394), wk = 0.0039062 k( 50) = ( 0.1250000 0.0438910 -0.4174841), wk = 0.0039062 k( 51) = ( 0.1250000 0.2438343 -0.2925430), wk = 0.0039062 k( 52) = ( 0.1250000 0.2438343 -0.0700877), wk = 0.0039062 k( 53) = ( 0.1250000 0.2438343 0.1523677), wk = 0.0039062 k( 54) = ( 0.1250000 0.2438343 0.3748231), wk = 0.0039062 k( 55) = ( 0.1250000 0.2438343 -1.1823645), wk = 0.0039062 k( 56) = ( 0.1250000 0.2438343 -0.9599092), wk = 0.0039062 k( 57) = ( 0.1250000 0.2438343 -0.7374538), wk = 0.0039062 k( 58) = ( 0.1250000 0.2438343 -0.5149984), wk = 0.0039062 k( 59) = ( 0.1250000 0.4437777 -0.3900574), wk = 0.0039062 k( 60) = ( 0.1250000 0.4437777 -0.1676020), wk = 0.0039062 k( 61) = ( 0.1250000 0.4437777 0.0548534), wk = 0.0039062 k( 62) = ( 0.1250000 0.4437777 0.2773087), wk = 0.0039062 k( 63) = ( 0.1250000 0.4437777 -1.2798789), wk = 0.0039062 k( 64) = ( 0.1250000 0.4437777 -1.0574235), wk = 0.0039062 k( 65) = ( 0.1250000 0.4437777 -0.8349681), wk = 0.0039062 k( 66) = ( 0.1250000 0.4437777 -0.6125128), wk = 0.0039062 k( 67) = ( 0.1250000 -0.9558258 0.2925430), wk = 0.0039062 k( 68) = ( 0.1250000 -0.9558258 0.5149984), wk = 0.0039062 k( 69) = ( 0.1250000 -0.9558258 0.7374538), wk = 0.0039062 k( 70) = ( 0.1250000 -0.9558258 0.9599092), wk = 0.0039062 k( 71) = ( 0.1250000 -0.9558258 -0.5972785), wk = 0.0039062 k( 72) = ( 0.1250000 -0.9558258 -0.3748231), wk = 0.0039062 k( 73) = ( 0.1250000 -0.9558258 -0.1523677), wk = 0.0039062 k( 74) = ( 0.1250000 -0.9558258 0.0700877), wk = 0.0039062 k( 75) = ( 0.1250000 -0.7558825 0.1950287), wk = 0.0039062 k( 76) = ( 0.1250000 -0.7558825 0.4174841), wk = 0.0039062 k( 77) = ( 0.1250000 -0.7558825 0.6399394), wk = 0.0039062 k( 78) = ( 0.1250000 -0.7558825 0.8623948), wk = 0.0039062 k( 79) = ( 0.1250000 -0.7558825 -0.6947928), wk = 0.0039062 k( 80) = ( 0.1250000 -0.7558825 -0.4723374), wk = 0.0039062 k( 81) = ( 0.1250000 -0.7558825 -0.2498821), wk = 0.0039062 k( 82) = ( 0.1250000 -0.7558825 -0.0274267), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5559391 0.0975143), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5559391 0.3199697), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5559391 0.5424251), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5559391 0.7648805), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5559391 -0.7923072), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5559391 -0.5698518), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5559391 -0.3473964), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5559391 -0.1249410), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3559957 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3559957 0.2224554), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3559957 0.4449108), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3559957 0.6673661), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3559957 -0.8898215), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3559957 -0.6673661), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3559957 -0.4449108), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3559957 -0.2224554), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3121048 -0.1950287), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3121048 0.0274267), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3121048 0.2498821), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3121048 0.4723374), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3121048 -1.0848502), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3121048 -0.8623948), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3121048 -0.6399394), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3121048 -0.4174841), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1121614 -0.2925430), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1121614 -0.0700877), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1121614 0.1523677), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1121614 0.3748231), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1121614 -1.1823645), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1121614 -0.9599092), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1121614 -0.7374538), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1121614 -0.5149984), wk = 0.0039062 k( 115) = ( 0.2500000 0.0877819 -0.3900574), wk = 0.0039062 k( 116) = ( 0.2500000 0.0877819 -0.1676020), wk = 0.0039062 k( 117) = ( 0.2500000 0.0877819 0.0548534), wk = 0.0039062 k( 118) = ( 0.2500000 0.0877819 0.2773087), wk = 0.0039062 k( 119) = ( 0.2500000 0.0877819 -1.2798789), wk = 0.0039062 k( 120) = ( 0.2500000 0.0877819 -1.0574235), wk = 0.0039062 k( 121) = ( 0.2500000 0.0877819 -0.8349681), wk = 0.0039062 k( 122) = ( 0.2500000 0.0877819 -0.6125128), wk = 0.0039062 k( 123) = ( 0.2500000 0.2877253 -0.4875717), wk = 0.0039062 k( 124) = ( 0.2500000 0.2877253 -0.2651164), wk = 0.0039062 k( 125) = ( 0.2500000 0.2877253 -0.0426610), wk = 0.0039062 k( 126) = ( 0.2500000 0.2877253 0.1797944), wk = 0.0039062 k( 127) = ( 0.2500000 0.2877253 -1.3773932), wk = 0.0039062 k( 128) = ( 0.2500000 0.2877253 -1.1549379), wk = 0.0039062 k( 129) = ( 0.2500000 0.2877253 -0.9324825), wk = 0.0039062 k( 130) = ( 0.2500000 0.2877253 -0.7100271), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1118782 0.1950287), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1118782 0.4174841), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1118782 0.6399394), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1118782 0.8623948), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1118782 -0.6947928), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1118782 -0.4723374), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1118782 -0.2498821), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1118782 -0.0274267), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9119348 0.0975143), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9119348 0.3199697), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9119348 0.5424251), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9119348 0.7648805), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9119348 -0.7923072), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9119348 -0.5698518), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9119348 -0.3473964), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9119348 -0.1249410), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7119915 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7119915 0.2224554), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7119915 0.4449108), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7119915 0.6673661), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7119915 -0.8898215), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7119915 -0.6673661), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7119915 -0.4449108), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7119915 -0.2224554), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5120481 -0.0975143), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5120481 0.1249410), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5120481 0.3473964), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5120481 0.5698518), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5120481 -0.9873359), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5120481 -0.7648805), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5120481 -0.5424251), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5120481 -0.3199697), wk = 0.0039062 k( 163) = ( 0.3750000 -0.4681572 -0.2925430), wk = 0.0039062 k( 164) = ( 0.3750000 -0.4681572 -0.0700877), wk = 0.0039062 k( 165) = ( 0.3750000 -0.4681572 0.1523677), wk = 0.0039062 k( 166) = ( 0.3750000 -0.4681572 0.3748231), wk = 0.0039062 k( 167) = ( 0.3750000 -0.4681572 -1.1823645), wk = 0.0039062 k( 168) = ( 0.3750000 -0.4681572 -0.9599092), wk = 0.0039062 k( 169) = ( 0.3750000 -0.4681572 -0.7374538), wk = 0.0039062 k( 170) = ( 0.3750000 -0.4681572 -0.5149984), wk = 0.0039062 k( 171) = ( 0.3750000 -0.2682138 -0.3900574), wk = 0.0039062 k( 172) = ( 0.3750000 -0.2682138 -0.1676020), wk = 0.0039062 k( 173) = ( 0.3750000 -0.2682138 0.0548534), wk = 0.0039062 k( 174) = ( 0.3750000 -0.2682138 0.2773087), wk = 0.0039062 k( 175) = ( 0.3750000 -0.2682138 -1.2798789), wk = 0.0039062 k( 176) = ( 0.3750000 -0.2682138 -1.0574235), wk = 0.0039062 k( 177) = ( 0.3750000 -0.2682138 -0.8349681), wk = 0.0039062 k( 178) = ( 0.3750000 -0.2682138 -0.6125128), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0682704 -0.4875717), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0682704 -0.2651164), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0682704 -0.0426610), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0682704 0.1797944), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0682704 -1.3773932), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0682704 -1.1549379), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0682704 -0.9324825), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0682704 -0.7100271), wk = 0.0039062 k( 187) = ( 0.3750000 0.1316729 -0.5850861), wk = 0.0039062 k( 188) = ( 0.3750000 0.1316729 -0.3626307), wk = 0.0039062 k( 189) = ( 0.3750000 0.1316729 -0.1401753), wk = 0.0039062 k( 190) = ( 0.3750000 0.1316729 0.0822801), wk = 0.0039062 k( 191) = ( 0.3750000 0.1316729 -1.4749076), wk = 0.0039062 k( 192) = ( 0.3750000 0.1316729 -1.2524522), wk = 0.0039062 k( 193) = ( 0.3750000 0.1316729 -1.0299968), wk = 0.0039062 k( 194) = ( 0.3750000 0.1316729 -0.8075415), wk = 0.0039062 k( 195) = ( 0.3750000 -1.2679306 0.0975143), wk = 0.0039062 k( 196) = ( 0.3750000 -1.2679306 0.3199697), wk = 0.0039062 k( 197) = ( 0.3750000 -1.2679306 0.5424251), wk = 0.0039062 k( 198) = ( 0.3750000 -1.2679306 0.7648805), wk = 0.0039062 k( 199) = ( 0.3750000 -1.2679306 -0.7923072), wk = 0.0039062 k( 200) = ( 0.3750000 -1.2679306 -0.5698518), wk = 0.0039062 k( 201) = ( 0.3750000 -1.2679306 -0.3473964), wk = 0.0039062 k( 202) = ( 0.3750000 -1.2679306 -0.1249410), wk = 0.0039062 k( 203) = ( 0.3750000 -1.0679872 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.0679872 0.2224554), wk = 0.0039062 k( 205) = ( 0.3750000 -1.0679872 0.4449108), wk = 0.0039062 k( 206) = ( 0.3750000 -1.0679872 0.6673661), wk = 0.0039062 k( 207) = ( 0.3750000 -1.0679872 -0.8898215), wk = 0.0039062 k( 208) = ( 0.3750000 -1.0679872 -0.6673661), wk = 0.0039062 k( 209) = ( 0.3750000 -1.0679872 -0.4449108), wk = 0.0039062 k( 210) = ( 0.3750000 -1.0679872 -0.2224554), wk = 0.0039062 k( 211) = ( 0.3750000 -0.8680439 -0.0975143), wk = 0.0039062 k( 212) = ( 0.3750000 -0.8680439 0.1249410), wk = 0.0039062 k( 213) = ( 0.3750000 -0.8680439 0.3473964), wk = 0.0039062 k( 214) = ( 0.3750000 -0.8680439 0.5698518), wk = 0.0039062 k( 215) = ( 0.3750000 -0.8680439 -0.9873359), wk = 0.0039062 k( 216) = ( 0.3750000 -0.8680439 -0.7648805), wk = 0.0039062 k( 217) = ( 0.3750000 -0.8680439 -0.5424251), wk = 0.0039062 k( 218) = ( 0.3750000 -0.8680439 -0.3199697), wk = 0.0039062 k( 219) = ( 0.3750000 -0.6681005 -0.1950287), wk = 0.0039062 k( 220) = ( 0.3750000 -0.6681005 0.0274267), wk = 0.0039062 k( 221) = ( 0.3750000 -0.6681005 0.2498821), wk = 0.0039062 k( 222) = ( 0.3750000 -0.6681005 0.4723374), wk = 0.0039062 k( 223) = ( 0.3750000 -0.6681005 -1.0848502), wk = 0.0039062 k( 224) = ( 0.3750000 -0.6681005 -0.8623948), wk = 0.0039062 k( 225) = ( 0.3750000 -0.6681005 -0.6399394), wk = 0.0039062 k( 226) = ( 0.3750000 -0.6681005 -0.4174841), wk = 0.0039062 k( 227) = ( -0.5000000 0.6242095 0.3900574), wk = 0.0019531 k( 228) = ( -0.5000000 0.6242095 0.6125128), wk = 0.0039062 k( 229) = ( -0.5000000 0.6242095 0.8349681), wk = 0.0039062 k( 230) = ( -0.5000000 0.6242095 1.0574235), wk = 0.0039062 k( 231) = ( -0.5000000 0.6242095 -0.4997641), wk = 0.0019531 k( 232) = ( -0.5000000 0.8241529 0.2925430), wk = 0.0039062 k( 233) = ( -0.5000000 0.8241529 0.5149984), wk = 0.0039062 k( 234) = ( -0.5000000 0.8241529 0.7374538), wk = 0.0039062 k( 235) = ( -0.5000000 0.8241529 0.9599092), wk = 0.0039062 k( 236) = ( -0.5000000 0.8241529 -0.5972785), wk = 0.0039062 k( 237) = ( -0.5000000 0.8241529 -0.3748231), wk = 0.0039062 k( 238) = ( -0.5000000 0.8241529 -0.1523677), wk = 0.0039062 k( 239) = ( -0.5000000 0.8241529 0.0700877), wk = 0.0039062 k( 240) = ( -0.5000000 1.0240963 0.1950287), wk = 0.0039062 k( 241) = ( -0.5000000 1.0240963 0.4174841), wk = 0.0039062 k( 242) = ( -0.5000000 1.0240963 0.6399394), wk = 0.0039062 k( 243) = ( -0.5000000 1.0240963 0.8623948), wk = 0.0039062 k( 244) = ( -0.5000000 1.0240963 -0.6947928), wk = 0.0039062 k( 245) = ( -0.5000000 1.0240963 -0.4723374), wk = 0.0039062 k( 246) = ( -0.5000000 1.0240963 -0.2498821), wk = 0.0039062 k( 247) = ( -0.5000000 1.0240963 -0.0274267), wk = 0.0039062 k( 248) = ( -0.5000000 1.2240396 0.0975143), wk = 0.0039062 k( 249) = ( -0.5000000 1.2240396 0.3199697), wk = 0.0039062 k( 250) = ( -0.5000000 1.2240396 0.5424251), wk = 0.0039062 k( 251) = ( -0.5000000 1.2240396 0.7648805), wk = 0.0039062 k( 252) = ( -0.5000000 1.2240396 -0.7923072), wk = 0.0039062 k( 253) = ( -0.5000000 1.2240396 -0.5698518), wk = 0.0039062 k( 254) = ( -0.5000000 1.2240396 -0.3473964), wk = 0.0039062 k( 255) = ( -0.5000000 1.2240396 -0.1249410), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1755639 0.7801148), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1755639 1.0025701), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1755639 1.2250255), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1755639 1.4474809), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1755639 -0.1097067), wk = 0.0019531 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 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 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211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 34739 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19159 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 146, 26) NL pseudopotentials 0.11 Mb ( 73, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 965) G-vector shells 0.01 Mb ( 806) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 146, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.08 Mb ( 102, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99404, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 4.9 total cpu time spent up to now is 47.0 secs total energy = -97.98833635 Ry Harris-Foulkes estimate = -98.00843485 Ry estimated scf accuracy < 0.05988024 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 4.5 total cpu time spent up to now is 63.6 secs total energy = -97.99374391 Ry Harris-Foulkes estimate = -98.00266951 Ry estimated scf accuracy < 0.01480184 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-05, avg # of iterations = 4.6 total cpu time spent up to now is 81.1 secs total energy = -97.99866586 Ry Harris-Foulkes estimate = -97.99945616 Ry estimated scf accuracy < 0.00220560 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.7 total cpu time spent up to now is 99.5 secs total energy = -97.99903525 Ry Harris-Foulkes estimate = -97.99903924 Ry estimated scf accuracy < 0.00002733 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.52E-07, avg # of iterations = 5.6 total cpu time spent up to now is 122.0 secs total energy = -97.99906954 Ry Harris-Foulkes estimate = -97.99907383 Ry estimated scf accuracy < 0.00001016 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 1.3 total cpu time spent up to now is 134.1 secs total energy = -97.99906913 Ry Harris-Foulkes estimate = -97.99907039 Ry estimated scf accuracy < 0.00000191 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 5.0 total cpu time spent up to now is 152.5 secs total energy = -97.99907045 Ry Harris-Foulkes estimate = -97.99907102 Ry estimated scf accuracy < 0.00000129 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 1.7 total cpu time spent up to now is 165.4 secs total energy = -97.99907048 Ry Harris-Foulkes estimate = -97.99907057 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 4.9 total cpu time spent up to now is 183.3 secs total energy = -97.99907060 Ry Harris-Foulkes estimate = -97.99907063 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 4.2 total cpu time spent up to now is 199.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2385 PWs) bands (ev): -33.7085 -33.7085 -14.9603 -14.9603 -14.5983 -14.5983 -14.5632 -14.5632 -3.8403 -3.8403 3.0392 3.0392 4.9555 4.9555 6.4612 6.4612 6.4888 6.4888 9.4527 9.4527 10.3058 10.3160 10.3162 10.3830 10.3830 10.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2225 ( 2385 PWs) bands (ev): -33.7065 -33.7065 -14.9672 -14.9672 -14.6025 -14.6025 -14.5761 -14.5761 -3.6438 -3.6438 3.0163 3.0163 5.2065 5.2065 5.3786 5.3786 6.1609 6.1609 9.6124 9.6124 9.9198 9.9198 10.1503 10.1503 10.8788 10.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4449 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6255 -14.6255 -14.5912 -14.5912 -3.0717 -3.0717 2.5534 2.5534 4.1922 4.1922 5.5863 5.5863 5.7978 5.7978 8.5563 8.5563 9.1850 9.1850 10.4777 10.4777 10.5146 10.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6674 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6557 -14.6557 -14.5947 -14.5947 -2.1995 -2.1995 1.1473 1.1473 4.3970 4.3970 5.1509 5.1509 6.0546 6.0546 7.5584 7.5584 8.4954 8.4954 10.4405 10.4405 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8898 ( 2408 PWs) bands (ev): -33.6950 -33.6950 -15.0196 -15.0196 -14.6678 -14.6678 -14.5952 -14.5952 -1.5123 -1.5123 0.2057 0.2057 4.9273 4.9273 4.9951 4.9951 5.5984 5.5984 7.3480 7.3480 8.2162 8.2162 10.8634 10.8634 11.4414 11.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1999-0.0975 ( 2385 PWs) bands (ev): -33.7065 -33.7065 -14.9672 -14.9672 -14.6025 -14.6025 -14.5761 -14.5761 -3.6438 -3.6438 3.0163 3.0163 5.2065 5.2065 5.3786 5.3786 6.1609 6.1609 9.6124 9.6124 9.9198 9.9198 10.1503 10.1503 10.8788 10.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999 0.1249 ( 2391 PWs) bands (ev): -33.7065 -33.7065 -14.9674 -14.9674 -14.6029 -14.6029 -14.5761 -14.5761 -3.6312 -3.6312 2.9088 2.9088 5.2197 5.2197 5.5073 5.5073 6.1853 6.1853 9.2005 9.2005 10.0578 10.0578 10.4970 10.4970 11.0069 11.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999 0.3474 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8440 9.8441 10.3347 10.3347 10.9372 10.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999 0.5699 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999-0.9873 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999-0.7649 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1999-0.5424 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1999-0.3200 ( 2386 PWs) bands (ev): -33.7031 -33.7031 -14.9800 -14.9800 -14.6156 -14.6156 -14.5904 -14.5904 -3.2684 -3.2684 2.8608 2.8608 4.5292 4.5292 5.3700 5.3700 5.5802 5.5802 9.1448 9.1448 9.6420 9.6420 10.5202 10.5202 10.8722 10.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999-0.1950 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6255 -14.6255 -14.5912 -14.5912 -3.0717 -3.0717 2.5534 2.5534 4.1922 4.1922 5.5863 5.5863 5.7978 5.7978 8.5563 8.5563 9.1850 9.1850 10.4777 10.4777 10.5146 10.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999 0.0274 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8440 9.8441 10.3347 10.3348 10.9370 10.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999 0.2499 ( 2390 PWs) bands (ev): -33.7017 -33.7017 -14.9868 -14.9868 -14.6261 -14.6261 -14.5919 -14.5919 -3.0246 -3.0246 2.4575 2.4575 3.9048 3.9048 5.6802 5.6802 6.1990 6.1990 7.9290 7.9290 9.8139 9.8139 10.4907 10.4907 11.1435 11.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999 0.4723 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999-1.0849 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3095 11.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999-0.8624 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3559 11.3561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999-0.6399 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0146 -15.0146 -14.6615 -14.6615 -14.6068 -14.6068 -1.6850 -1.6850 0.8407 0.8407 3.4836 3.4836 4.8787 4.8787 5.9646 5.9646 7.8381 7.8381 8.9680 8.9680 10.9221 10.9221 11.5411 11.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3999-0.4175 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998-0.2925 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6557 -14.6557 -14.5947 -14.5947 -2.1995 -2.1995 1.1473 1.1473 4.3970 4.3970 5.1509 5.1509 6.0546 6.0546 7.5584 7.5584 8.4954 8.4954 10.4405 10.4405 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998-0.0701 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998 0.1524 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998 0.3748 ( 2401 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6563 -14.6563 -14.5962 -14.5962 -2.0958 -2.0958 1.1243 1.1243 3.7729 3.7729 5.3148 5.3148 6.0465 6.0465 7.4990 7.4990 9.8656 9.8656 9.8726 9.8726 10.9337 10.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5998-1.1824 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998-0.9599 ( 2404 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6114 -14.6114 -0.7666 -0.7666 -0.0576 -0.0576 3.0891 3.0891 4.7468 4.7468 5.5812 5.5812 8.0749 8.0749 9.4894 9.4894 10.9951 10.9952 11.3588 11.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998-0.7375 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3558 11.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998-0.5150 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7998 0.3901 ( 2408 PWs) bands (ev): -33.6950 -33.6950 -15.0196 -15.0196 -14.6678 -14.6678 -14.5952 -14.5952 -1.5123 -1.5123 0.2057 0.2057 4.9273 4.9273 4.9951 4.9951 5.5984 5.5984 7.3480 7.3480 8.2162 8.2162 10.8634 10.8634 11.4414 11.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7998 0.6125 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7998 0.8350 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3094 11.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7998 1.0574 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7998-0.4998 ( 2384 PWs) bands (ev): -33.6949 -33.6949 -15.0202 -15.0202 -14.6683 -14.6683 -14.5970 -14.5970 -1.3178 -1.3178 0.1138 0.1138 4.0090 4.0090 5.1878 5.1878 5.5524 5.5524 7.4650 7.4650 9.6361 9.6361 10.4160 10.4160 10.8423 10.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561-0.0975 ( 2385 PWs) bands (ev): -33.7065 -33.7065 -14.9672 -14.9672 -14.6025 -14.6025 -14.5761 -14.5761 -3.6438 -3.6438 3.0163 3.0163 5.2065 5.2065 5.3786 5.3786 6.1609 6.1609 9.6124 9.6124 9.9198 9.9198 10.1503 10.1503 10.8788 10.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561 0.1249 ( 2391 PWs) bands (ev): -33.7065 -33.7065 -14.9674 -14.9674 -14.6029 -14.6029 -14.5761 -14.5761 -3.6312 -3.6312 2.9088 2.9088 5.2197 5.2197 5.5073 5.5073 6.1853 6.1853 9.2005 9.2005 10.0578 10.0578 10.4970 10.4970 11.0069 11.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561 0.3474 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8441 9.8441 10.3348 10.3349 10.9371 10.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561 0.5699 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561-0.9873 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561-0.7649 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561-0.5424 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1561-0.3200 ( 2386 PWs) bands (ev): -33.7031 -33.7031 -14.9800 -14.9800 -14.6156 -14.6156 -14.5904 -14.5904 -3.2684 -3.2684 2.8608 2.8608 4.5292 4.5292 5.3700 5.3700 5.5802 5.5802 9.1448 9.1448 9.6420 9.6420 10.5202 10.5202 10.8722 10.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.1950 ( 2391 PWs) bands (ev): -33.7065 -33.7065 -14.9674 -14.9674 -14.6029 -14.6029 -14.5761 -14.5761 -3.6312 -3.6312 2.9088 2.9088 5.2197 5.2197 5.5073 5.5073 6.1853 6.1853 9.2005 9.2005 10.0578 10.0578 10.4970 10.4970 11.0069 11.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439 0.0274 ( 2391 PWs) bands (ev): -33.7085 -33.7085 -14.9610 -14.9610 -14.5994 -14.5994 -14.5633 -14.5633 -3.8028 -3.8028 2.6866 2.6866 5.4248 5.4248 6.5003 6.5003 6.5284 6.5284 9.2640 9.2640 9.8855 9.8856 9.8900 9.8900 10.8714 10.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439 0.2499 ( 2386 PWs) bands (ev): -33.7065 -33.7065 -14.9681 -14.9681 -14.6041 -14.6041 -14.5761 -14.5761 -3.5870 -3.5870 2.5978 2.5978 5.3036 5.3036 5.8663 5.8663 6.1988 6.1988 9.4213 9.4213 9.7950 9.7950 10.1406 10.1406 10.5385 10.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439 0.4723 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9870 -14.9870 -14.6263 -14.6263 -14.5920 -14.5920 -3.0097 -3.0097 2.4428 2.4428 3.8338 3.8338 5.6092 5.6092 6.2899 6.2899 8.6704 8.6704 9.1517 9.1517 10.1705 10.1705 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-1.0849 ( 2395 PWs) bands (ev): -33.6969 -33.6969 -15.0095 -15.0095 -14.6560 -14.6560 -14.5955 -14.5955 -2.1475 -2.1475 1.1538 1.1538 4.0109 4.0109 5.1717 5.1717 6.1250 6.1250 8.1020 8.1020 8.2891 8.2891 10.3696 10.3696 10.7306 10.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0439-0.8624 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0197 -15.0197 -14.6678 -14.6678 -14.5954 -14.5954 -1.4855 -1.4855 0.1924 0.1924 4.7475 4.7475 5.0212 5.0212 5.5974 5.5974 7.4692 7.4692 8.3867 8.3867 10.5854 10.5854 10.8294 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0439-0.6399 ( 2400 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6556 -14.6556 -14.5946 -14.5946 -2.2062 -2.2062 1.1354 1.1354 4.4804 4.4804 5.1813 5.1813 6.0218 6.0218 7.3286 7.3286 8.8123 8.8123 10.2665 10.2665 10.7495 10.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0439-0.4175 ( 2392 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6254 -14.6254 -14.5912 -14.5912 -3.0777 -3.0777 2.5575 2.5575 4.2357 4.2357 5.6145 5.6145 5.7562 5.7562 8.1991 8.1991 9.5234 9.5234 10.6511 10.6511 10.7105 10.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.2925 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8440 9.8440 10.3346 10.3346 10.9363 10.9366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.0701 ( 2386 PWs) bands (ev): -33.7065 -33.7065 -14.9681 -14.9681 -14.6041 -14.6041 -14.5761 -14.5761 -3.5870 -3.5870 2.5978 2.5978 5.3036 5.3036 5.8663 5.8663 6.1988 6.1988 9.4213 9.4213 9.7950 9.7950 10.1406 10.1406 10.5385 10.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438 0.1524 ( 2389 PWs) bands (ev): -33.7065 -33.7065 -14.9685 -14.9685 -14.6049 -14.6049 -14.5762 -14.5762 -3.5551 -3.5551 2.4141 2.4141 5.2867 5.2867 6.1673 6.1673 6.2610 6.2610 8.8218 8.8218 9.9712 9.9712 10.3200 10.3200 10.9199 10.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438 0.3748 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-1.1824 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.9599 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.7375 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2438-0.5150 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-0.3901 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-0.1676 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9870 -14.9870 -14.6263 -14.6263 -14.5920 -14.5920 -3.0097 -3.0097 2.4428 2.4428 3.8338 3.8338 5.6092 5.6092 6.2899 6.2899 8.6704 8.6704 9.1517 9.1517 10.1705 10.1705 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438 0.0549 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438 0.2773 ( 2394 PWs) bands (ev): -33.7017 -33.7017 -14.9878 -14.9878 -14.6272 -14.6272 -14.5930 -14.5930 -2.9396 -2.9396 2.2783 2.2783 3.6122 3.6122 5.7476 5.7476 6.6728 6.6728 7.8163 7.8163 10.1227 10.1228 10.2480 10.2480 10.8048 10.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-1.2799 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-1.0574 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-0.8350 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5583 11.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4438-0.6125 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558 0.2925 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558 0.5150 ( 2395 PWs) bands (ev): -33.6969 -33.6969 -15.0095 -15.0095 -14.6560 -14.6560 -14.5955 -14.5955 -2.1475 -2.1475 1.1538 1.1538 4.0109 4.0109 5.1717 5.1717 6.1250 6.1250 8.1020 8.1020 8.2891 8.2891 10.3696 10.3696 10.7306 10.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558 0.7375 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558 0.9599 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558-0.5973 ( 2387 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5969 -14.5969 -2.0397 -2.0397 1.1311 1.1311 3.4895 3.4895 5.3393 5.3393 6.0674 6.0674 7.6119 7.6119 9.7377 9.7377 10.4418 10.4418 10.8246 10.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558-0.3748 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558-0.1524 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5935 11.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.9558 0.0701 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6104 -14.6104 -0.9096 -0.9096 0.0387 0.0387 3.0883 3.0883 5.2891 5.2891 5.4828 5.4828 7.5484 7.5484 10.0294 10.0294 10.2362 10.2362 11.4112 11.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559 0.1950 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559 0.4175 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0197 -15.0197 -14.6678 -14.6678 -14.5954 -14.5954 -1.4855 -1.4855 0.1924 0.1924 4.7475 4.7475 5.0212 5.0212 5.5974 5.5974 7.4692 7.4692 8.3867 8.3867 10.5854 10.5854 10.8294 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559 0.6399 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559 0.8624 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559-0.6948 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559-0.4723 ( 2382 PWs) bands (ev): -33.6949 -33.6949 -15.0201 -15.0201 -14.6682 -14.6682 -14.5967 -14.5967 -1.3481 -1.3481 0.1275 0.1275 4.1161 4.1161 5.1572 5.1572 5.5590 5.5590 7.5098 7.5098 9.7838 9.7838 9.7969 9.7969 10.6876 10.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559-0.2499 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7559-0.0274 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559 0.0975 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559 0.3200 ( 2400 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6556 -14.6556 -14.5946 -14.5946 -2.2062 -2.2062 1.1354 1.1354 4.4804 4.4804 5.1813 5.1813 6.0218 6.0218 7.3286 7.3286 8.8123 8.8123 10.2665 10.2665 10.7495 10.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559 0.5424 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559 0.7649 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5582 11.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559-0.7923 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5934 11.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559-0.5699 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559-0.3474 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0093 -15.0093 -14.6559 -14.6559 -14.5952 -14.5952 -2.1643 -2.1643 1.1257 1.1257 4.1775 4.1775 5.2480 5.2480 6.0362 6.0362 7.4055 7.4055 9.1965 9.1965 10.2418 10.2418 10.5141 10.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6309 0.6309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5559-0.1249 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560-0.0000 ( 2386 PWs) bands (ev): -33.7031 -33.7031 -14.9800 -14.9800 -14.6156 -14.6156 -14.5904 -14.5904 -3.2684 -3.2684 2.8608 2.8608 4.5292 4.5292 5.3700 5.3700 5.5802 5.5802 9.1448 9.1448 9.6420 9.6420 10.5202 10.5202 10.8722 10.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560 0.2225 ( 2392 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6254 -14.6254 -14.5912 -14.5912 -3.0777 -3.0777 2.5575 2.5575 4.2357 4.2357 5.6145 5.6145 5.7562 5.7562 8.1991 8.1991 9.5234 9.5234 10.6511 10.6511 10.7105 10.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560 0.4449 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560 0.6674 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560-0.8898 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6104 -14.6104 -0.9096 -0.9096 0.0387 0.0387 3.0883 3.0883 5.2891 5.2891 5.4828 5.4828 7.5484 7.5484 10.0294 10.0294 10.2362 10.2362 11.4112 11.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560-0.6674 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560-0.4449 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3560-0.2225 ( 2392 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6254 -14.6254 -14.5912 -14.5912 -3.0777 -3.0777 2.5575 2.5575 4.2357 4.2357 5.6145 5.6145 5.7562 5.7562 8.1991 8.1991 9.5234 9.5234 10.6511 10.6511 10.7105 10.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121-0.1950 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9863 -14.9863 -14.6255 -14.6255 -14.5912 -14.5912 -3.0717 -3.0717 2.5534 2.5534 4.1922 4.1922 5.5863 5.5863 5.7978 5.7978 8.5563 8.5563 9.1850 9.1850 10.4777 10.4777 10.5146 10.5146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121 0.0274 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8440 9.8440 10.3346 10.3346 10.9360 10.9360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121 0.2499 ( 2390 PWs) bands (ev): -33.7017 -33.7017 -14.9868 -14.9868 -14.6261 -14.6261 -14.5919 -14.5919 -3.0246 -3.0246 2.4575 2.4575 3.9048 3.9048 5.6802 5.6802 6.1990 6.1990 7.9290 7.9290 9.8139 9.8139 10.4907 10.4908 11.1434 11.2162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121 0.4723 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121-1.0849 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3095 11.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121-0.8624 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3558 11.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121-0.6399 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0146 -15.0146 -14.6615 -14.6615 -14.6068 -14.6068 -1.6850 -1.6850 0.8407 0.8407 3.4836 3.4836 4.8787 4.8787 5.9646 5.9646 7.8381 7.8381 8.9680 8.9680 10.9221 10.9221 11.5410 11.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3121-0.4175 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-0.2925 ( 2387 PWs) bands (ev): -33.7031 -33.7031 -14.9804 -14.9804 -14.6162 -14.6162 -14.5907 -14.5907 -3.2361 -3.2361 2.7316 2.7316 4.3488 4.3488 5.4156 5.4156 5.8958 5.8958 8.9803 8.9803 9.8440 9.8441 10.3347 10.3347 10.9372 10.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-0.0701 ( 2386 PWs) bands (ev): -33.7065 -33.7065 -14.9681 -14.9681 -14.6041 -14.6041 -14.5761 -14.5761 -3.5870 -3.5870 2.5978 2.5978 5.3036 5.3036 5.8663 5.8663 6.1988 6.1988 9.4213 9.4213 9.7950 9.7950 10.1406 10.1406 10.5385 10.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122 0.1524 ( 2389 PWs) bands (ev): -33.7065 -33.7065 -14.9685 -14.9685 -14.6049 -14.6049 -14.5762 -14.5762 -3.5551 -3.5551 2.4141 2.4141 5.2867 5.2867 6.1673 6.1673 6.2610 6.2610 8.8218 8.8218 9.9712 9.9712 10.3200 10.3200 10.9199 10.9199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122 0.3748 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-1.1824 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-0.9599 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-0.7375 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1122-0.5150 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.3901 ( 2390 PWs) bands (ev): -33.7017 -33.7017 -14.9868 -14.9868 -14.6261 -14.6261 -14.5919 -14.5919 -3.0246 -3.0246 2.4575 2.4575 3.9048 3.9048 5.6802 5.6802 6.1990 6.1990 7.9290 7.9290 9.8139 9.8139 10.4907 10.4907 11.1434 11.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.1676 ( 2389 PWs) bands (ev): -33.7065 -33.7065 -14.9685 -14.9685 -14.6049 -14.6049 -14.5762 -14.5762 -3.5551 -3.5551 2.4141 2.4141 5.2867 5.2867 6.1673 6.1673 6.2610 6.2610 8.8218 8.8218 9.9712 9.9712 10.3200 10.3200 10.9199 10.9200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878 0.0549 ( 2398 PWs) bands (ev): -33.7085 -33.7085 -14.9625 -14.9625 -14.6019 -14.6019 -14.5633 -14.5633 -3.7084 -3.7084 2.1027 2.1027 6.3599 6.3599 6.6026 6.6026 6.6316 6.6316 8.9314 8.9314 9.5115 9.5115 9.5168 9.5168 11.1217 11.1253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878 0.2773 ( 2392 PWs) bands (ev): -33.7065 -33.7065 -14.9695 -14.9695 -14.6066 -14.6066 -14.5763 -14.5763 -3.4888 -3.4888 2.0931 2.0931 5.3104 5.3104 6.2817 6.2817 6.7365 6.7365 9.1228 9.1228 9.5511 9.5511 9.6464 9.6464 10.5778 10.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-1.2799 ( 2385 PWs) bands (ev): -33.7017 -33.7017 -14.9879 -14.9879 -14.6274 -14.6274 -14.5931 -14.5931 -2.9237 -2.9237 2.2561 2.2561 3.5623 3.5623 5.6722 5.6722 6.7722 6.7722 8.5632 8.5632 9.1845 9.1845 10.0205 10.0205 10.1395 10.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-1.0574 ( 2383 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6564 -14.6564 -14.5964 -14.5964 -2.0777 -2.0777 1.1511 1.1511 3.6322 3.6322 5.2337 5.2337 6.1366 6.1366 8.0249 8.0249 8.9632 8.9632 10.2483 10.2483 10.2651 10.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.8350 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0199 -15.0199 -14.6681 -14.6681 -14.5961 -14.5961 -1.4185 -1.4185 0.1602 0.1602 4.4006 4.4006 5.0870 5.0870 5.5785 5.5785 7.5652 7.5652 8.9524 8.9524 10.2043 10.2043 10.4852 10.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0878-0.6125 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0093 -15.0093 -14.6559 -14.6559 -14.5952 -14.5952 -2.1643 -2.1643 1.1257 1.1257 4.1775 4.1775 5.2480 5.2480 6.0362 6.0362 7.4055 7.4055 9.1965 9.1965 10.2418 10.2418 10.5141 10.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6309 0.6309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2877-0.4876 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.2651 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.0427 ( 2392 PWs) bands (ev): -33.7065 -33.7065 -14.9695 -14.9695 -14.6066 -14.6066 -14.5763 -14.5763 -3.4888 -3.4888 2.0931 2.0931 5.3104 5.3104 6.2817 6.2817 6.7365 6.7365 9.1228 9.1228 9.5511 9.5511 9.6464 9.6464 10.5778 10.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877 0.1798 ( 2405 PWs) bands (ev): -33.7065 -33.7065 -14.9700 -14.9700 -14.6074 -14.6074 -14.5764 -14.5764 -3.4547 -3.4547 1.9497 1.9497 5.3064 5.3064 6.3482 6.3482 7.0482 7.0482 8.5287 8.5287 9.8991 9.8991 9.9149 9.9149 10.5029 10.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-1.3774 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-1.1549 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.9325 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2877-0.7100 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119 0.1950 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3094 11.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119 0.4175 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119 0.6399 ( 2385 PWs) bands (ev): -33.7017 -33.7017 -14.9879 -14.9879 -14.6274 -14.6274 -14.5931 -14.5931 -2.9237 -2.9237 2.2561 2.2561 3.5623 3.5623 5.6722 5.6722 6.7722 6.7722 8.5632 8.5632 9.1845 9.1845 10.0205 10.0205 10.1395 10.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119 0.8624 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119-0.6948 ( 2381 PWs) bands (ev): -33.7017 -33.7017 -14.9884 -14.9884 -14.6281 -14.6281 -14.5936 -14.5936 -2.8714 -2.8714 2.1238 2.1238 3.4681 3.4681 5.7745 5.7745 6.9535 6.9535 7.9683 7.9683 9.9025 9.9025 9.9142 9.9142 10.9143 10.9143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119-0.4723 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119-0.2499 ( 2404 PWs) bands (ev): -33.6950 -33.6950 -15.0154 -15.0154 -14.6618 -14.6618 -14.6091 -14.6091 -1.5353 -1.5353 0.8262 0.8262 3.4893 3.4893 3.9977 3.9977 6.0420 6.0420 8.4079 8.4079 9.7532 9.7532 10.1866 10.1866 11.7653 11.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1119-0.0274 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5935 11.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119 0.0975 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3558 11.3558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119 0.3200 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119 0.5424 ( 2383 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6564 -14.6564 -14.5964 -14.5964 -2.0777 -2.0777 1.1511 1.1511 3.6322 3.6322 5.2337 5.2337 6.1366 6.1366 8.0249 8.0249 8.9632 8.9632 10.2483 10.2483 10.2651 10.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119 0.7649 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119-0.7923 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119-0.5699 ( 2384 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5970 -14.5970 -2.0317 -2.0317 1.1418 1.1418 3.4361 3.4361 5.3041 5.3041 6.1028 6.1028 7.8074 7.8074 9.8108 9.8108 9.8809 9.8809 10.5173 10.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119-0.3474 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9119-0.1249 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5582 11.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120-0.0000 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0146 -15.0146 -14.6615 -14.6615 -14.6068 -14.6068 -1.6850 -1.6850 0.8407 0.8407 3.4836 3.4836 4.8787 4.8787 5.9646 5.9646 7.8381 7.8381 8.9680 8.9680 10.9221 10.9221 11.5410 11.5411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120 0.2225 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120 0.4449 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0199 -15.0199 -14.6681 -14.6681 -14.5961 -14.5961 -1.4185 -1.4185 0.1602 0.1602 4.4006 4.4006 5.0870 5.0870 5.5785 5.5785 7.5652 7.5652 8.9524 8.9524 10.2043 10.2043 10.4852 10.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120 0.6674 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120-0.8898 ( 2404 PWs) bands (ev): -33.6950 -33.6950 -15.0154 -15.0154 -14.6618 -14.6618 -14.6091 -14.6091 -1.5353 -1.5353 0.8262 0.8262 3.4893 3.4893 3.9977 3.9977 6.0420 6.0420 8.4079 8.4079 9.7532 9.7532 10.1866 10.1866 11.7653 11.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120-0.6674 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120-0.4449 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0199 -15.0199 -14.6681 -14.6681 -14.5961 -14.5961 -1.4185 -1.4185 0.1602 0.1602 4.4006 4.4006 5.0870 5.0870 5.5785 5.5785 7.5652 7.5652 8.9524 8.9524 10.2043 10.2043 10.4852 10.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7120-0.2225 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120-0.0975 ( 2399 PWs) bands (ev): -33.6984 -33.6984 -15.0008 -15.0008 -14.6439 -14.6439 -14.5982 -14.5982 -2.5371 -2.5371 1.8111 1.8111 4.3423 4.3423 4.6626 4.6626 6.0231 6.0231 8.1342 8.1342 9.2556 9.2556 10.1860 10.1860 11.0650 11.0650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120 0.1249 ( 2396 PWs) bands (ev): -33.6984 -33.6984 -15.0009 -15.0009 -14.6439 -14.6439 -14.5984 -14.5984 -2.5219 -2.5219 1.8038 1.8038 4.2199 4.2199 4.6781 4.6781 6.1005 6.1005 8.0553 8.0553 9.5170 9.5170 10.1654 10.1654 10.8938 10.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120 0.3474 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0093 -15.0093 -14.6559 -14.6559 -14.5952 -14.5952 -2.1643 -2.1643 1.1257 1.1257 4.1775 4.1775 5.2480 5.2480 6.0362 6.0362 7.4055 7.4055 9.1965 9.1965 10.2418 10.2418 10.5141 10.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6309 0.6309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120 0.5699 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120-0.9873 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5935 11.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120-0.7649 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5582 11.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120-0.5424 ( 2398 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6010 -14.6010 -1.5817 -1.5817 0.4847 0.4847 4.1078 4.1078 4.8610 4.8610 5.7565 5.7565 7.6685 7.6685 9.4783 9.4783 9.9362 9.9362 10.7591 10.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5120-0.3200 ( 2400 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6556 -14.6556 -14.5946 -14.5946 -2.2062 -2.2062 1.1354 1.1354 4.4804 4.4804 5.1813 5.1813 6.0218 6.0218 7.3286 7.3286 8.8123 8.8123 10.2665 10.2665 10.7495 10.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-0.2925 ( 2398 PWs) bands (ev): -33.6970 -33.6970 -15.0091 -15.0091 -14.6557 -14.6557 -14.5947 -14.5947 -2.1995 -2.1995 1.1473 1.1473 4.3970 4.3970 5.1509 5.1509 6.0546 6.0546 7.5584 7.5584 8.4954 8.4954 10.4405 10.4405 11.0364 11.0364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-0.0701 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682 0.1524 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682 0.3748 ( 2401 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6563 -14.6563 -14.5962 -14.5962 -2.0958 -2.0958 1.1243 1.1243 3.7729 3.7729 5.3148 5.3148 6.0465 6.0465 7.4990 7.4990 9.8656 9.8656 9.8726 9.8726 10.9337 10.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-1.1824 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-0.9599 ( 2404 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6114 -14.6114 -0.7666 -0.7666 -0.0576 -0.0576 3.0891 3.0891 4.7468 4.7468 5.5812 5.5812 8.0749 8.0749 9.4894 9.4894 10.9951 10.9951 11.3588 11.3588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-0.7375 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3559 11.3560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4682-0.5150 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-0.3901 ( 2386 PWs) bands (ev): -33.6983 -33.6983 -15.0011 -15.0011 -14.6441 -14.6441 -14.5988 -14.5988 -2.4998 -2.4998 1.8153 1.8153 4.0707 4.0707 4.6180 4.6180 6.2012 6.2012 8.4174 8.4174 9.1225 9.1225 10.2933 10.2933 10.8700 10.8700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-0.1676 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9870 -14.9870 -14.6263 -14.6263 -14.5920 -14.5920 -3.0097 -3.0097 2.4428 2.4428 3.8338 3.8338 5.6092 5.6092 6.2899 6.2899 8.6704 8.6704 9.1517 9.1517 10.1705 10.1705 10.2374 10.2374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682 0.0549 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682 0.2773 ( 2394 PWs) bands (ev): -33.7017 -33.7017 -14.9878 -14.9878 -14.6272 -14.6272 -14.5930 -14.5930 -2.9396 -2.9396 2.2783 2.2783 3.6122 3.6122 5.7476 5.7476 6.6728 6.6728 7.8163 7.8163 10.1227 10.1227 10.2480 10.2480 10.8048 10.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-1.2799 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-1.0574 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-0.8350 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5582 11.5582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2682-0.6125 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-0.4876 ( 2388 PWs) bands (ev): -33.6983 -33.6983 -15.0014 -15.0014 -14.6443 -14.6443 -14.5994 -14.5994 -2.4617 -2.4617 1.7968 1.7968 3.8374 3.8374 4.6665 4.6665 6.2962 6.2962 8.2062 8.2062 9.5747 9.5747 10.4388 10.4388 10.9282 10.9282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-0.2651 ( 2385 PWs) bands (ev): -33.7031 -33.7031 -14.9814 -14.9814 -14.6175 -14.6175 -14.5915 -14.5915 -3.1551 -3.1551 2.4240 2.4240 4.1454 4.1454 5.4564 5.4564 6.5169 6.5169 8.8120 8.8120 9.8834 9.8834 10.0676 10.0676 10.7547 10.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-0.0427 ( 2392 PWs) bands (ev): -33.7065 -33.7065 -14.9695 -14.9695 -14.6066 -14.6066 -14.5763 -14.5763 -3.4888 -3.4888 2.0931 2.0931 5.3104 5.3104 6.2817 6.2817 6.7365 6.7365 9.1228 9.1228 9.5511 9.5511 9.6464 9.6464 10.5778 10.5778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683 0.1798 ( 2405 PWs) bands (ev): -33.7065 -33.7065 -14.9700 -14.9700 -14.6074 -14.6074 -14.5764 -14.5764 -3.4547 -3.4547 1.9497 1.9497 5.3064 5.3064 6.3482 6.3482 7.0482 7.0482 8.5287 8.5287 9.8991 9.8991 9.9149 9.9149 10.5029 10.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-1.3774 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-1.1549 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-0.9325 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0683-0.7100 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1317-0.5851 ( 2401 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6563 -14.6563 -14.5962 -14.5962 -2.0958 -2.0958 1.1243 1.1243 3.7729 3.7729 5.3148 5.3148 6.0465 6.0465 7.4990 7.4990 9.8656 9.8656 9.8726 9.8726 10.9337 10.9337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1317-0.3626 ( 2394 PWs) bands (ev): -33.7017 -33.7017 -14.9878 -14.9878 -14.6272 -14.6272 -14.5930 -14.5930 -2.9396 -2.9396 2.2783 2.2783 3.6122 3.6122 5.7476 5.7476 6.6728 6.6728 7.8163 7.8163 10.1227 10.1228 10.2480 10.2480 10.8048 10.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1317-0.1402 ( 2405 PWs) bands (ev): -33.7065 -33.7065 -14.9700 -14.9700 -14.6074 -14.6074 -14.5764 -14.5764 -3.4547 -3.4547 1.9497 1.9497 5.3064 5.3064 6.3482 6.3482 7.0482 7.0482 8.5287 8.5287 9.8991 9.8991 9.9149 9.9149 10.5029 10.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1317 0.0823 ( 2404 PWs) bands (ev): -33.7084 -33.7084 -14.9641 -14.9641 -14.6045 -14.6045 -14.5634 -14.5634 -3.6073 -3.6073 1.6605 1.6605 6.7172 6.7172 6.7487 6.7487 7.3447 7.3447 8.7157 8.7157 9.2522 9.2522 9.2575 9.2575 10.6337 10.6337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1317-1.4749 ( 2400 PWs) bands (ev): -33.7064 -33.7064 -14.9707 -14.9707 -14.6086 -14.6086 -14.5764 -14.5764 -3.4047 -3.4047 1.7588 1.7588 5.3138 5.3138 6.3657 6.3657 7.6063 7.6063 8.8306 8.8306 9.0534 9.0534 9.4652 9.4652 10.8843 10.8846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1317-1.2525 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9885 -14.9885 -14.6282 -14.6282 -14.5937 -14.5937 -2.8645 -2.8645 2.1125 2.1125 3.4514 3.4514 5.7418 5.7418 6.9907 6.9907 8.3541 8.3541 9.2585 9.2585 9.8859 9.8859 10.7167 10.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1317-1.0300 ( 2384 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5970 -14.5970 -2.0317 -2.0317 1.1418 1.1418 3.4361 3.4361 5.3041 5.3041 6.1028 6.1028 7.8074 7.8074 9.8108 9.8108 9.8809 9.8809 10.5173 10.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1317-0.8075 ( 2382 PWs) bands (ev): -33.6949 -33.6949 -15.0201 -15.0201 -14.6682 -14.6682 -14.5967 -14.5967 -1.3481 -1.3481 0.1275 0.1275 4.1161 4.1161 5.1572 5.1572 5.5590 5.5590 7.5098 7.5098 9.7838 9.7838 9.7969 9.7969 10.6876 10.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679 0.0975 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679 0.3200 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679 0.5424 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679 0.7649 ( 2400 PWs) bands (ev): -33.7064 -33.7064 -14.9707 -14.9707 -14.6086 -14.6086 -14.5764 -14.5764 -3.4047 -3.4047 1.7588 1.7588 5.3138 5.3138 6.3657 6.3657 7.6063 7.6063 8.8306 8.8306 9.0534 9.0534 9.4652 9.4652 10.8844 10.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679-0.7923 ( 2404 PWs) bands (ev): -33.7064 -33.7064 -14.9709 -14.9709 -14.6089 -14.6089 -14.5765 -14.5765 -3.3898 -3.3898 1.7054 1.7054 5.3136 5.3136 6.3949 6.3949 7.9060 7.9060 8.2674 8.2674 9.4116 9.4116 9.5803 9.5803 10.6063 10.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679-0.5699 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9828 -14.9828 -14.6196 -14.6196 -14.5924 -14.5924 -3.0322 -3.0322 2.0122 2.0122 4.0152 4.0152 5.5047 5.5047 7.3560 7.3560 8.7315 8.7315 9.4619 9.4619 9.6469 9.6469 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679-0.3474 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2679-0.1249 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680-0.0000 ( 2404 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6114 -14.6114 -0.7666 -0.7666 -0.0576 -0.0576 3.0891 3.0891 4.7468 4.7468 5.5812 5.5812 8.0749 8.0749 9.4894 9.4894 10.9951 10.9951 11.3588 11.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680 0.2225 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680 0.4449 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680 0.6674 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9885 -14.9885 -14.6282 -14.6282 -14.5937 -14.5937 -2.8645 -2.8645 2.1125 2.1125 3.4514 3.4514 5.7418 5.7418 6.9907 6.9907 8.3541 8.3541 9.2585 9.2585 9.8859 9.8859 10.7167 10.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680-0.8898 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9828 -14.9828 -14.6196 -14.6196 -14.5924 -14.5924 -3.0322 -3.0322 2.0122 2.0122 4.0152 4.0152 5.5047 5.5047 7.3560 7.3560 8.7315 8.7315 9.4619 9.4619 9.6469 9.6469 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680-0.6674 ( 2386 PWs) bands (ev): -33.7017 -33.7017 -14.9885 -14.9885 -14.6282 -14.6282 -14.5937 -14.5937 -2.8645 -2.8645 2.1125 2.1125 3.4514 3.4514 5.7418 5.7418 6.9907 6.9907 8.3541 8.3541 9.2585 9.2585 9.8859 9.8859 10.7167 10.7167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680-0.4449 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0680-0.2225 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680-0.0975 ( 2399 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6106 -14.6106 -0.8903 -0.8903 0.0257 0.0257 3.0886 3.0886 5.1598 5.1598 5.5429 5.5429 7.6417 7.6417 9.6851 9.6851 10.7874 10.7874 11.3558 11.3559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680 0.1249 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0203 -15.0203 -14.6695 -14.6695 -14.6109 -14.6109 -0.8416 -0.8416 -0.0070 -0.0070 3.0891 3.0891 4.9570 4.9570 5.5891 5.5891 7.8137 7.8137 9.6507 9.6507 10.6987 10.6987 11.5582 11.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680 0.3474 ( 2390 PWs) bands (ev): -33.6949 -33.6949 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4664 -1.4664 0.4638 0.4638 3.9262 3.9262 4.3913 4.3913 5.8264 5.8264 8.2623 8.2623 9.4182 9.4182 10.3604 10.3604 10.4502 10.4502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680 0.5699 ( 2384 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5970 -14.5970 -2.0317 -2.0317 1.1418 1.1418 3.4361 3.4361 5.3041 5.3041 6.1028 6.1028 7.8074 7.8074 9.8108 9.8108 9.8809 9.8809 10.5173 10.5173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680-0.9873 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680-0.7649 ( 2390 PWs) bands (ev): -33.6983 -33.6983 -15.0022 -15.0022 -14.6450 -14.6450 -14.6010 -14.6010 -2.3645 -2.3645 1.8049 1.8049 3.3392 3.3392 4.6409 4.6409 6.5371 6.5371 8.8153 8.8153 9.5044 9.5044 9.7495 9.7495 10.6766 10.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680-0.5424 ( 2383 PWs) bands (ev): -33.6969 -33.6969 -15.0098 -15.0098 -14.6564 -14.6564 -14.5964 -14.5964 -2.0777 -2.0777 1.1511 1.1511 3.6322 3.6322 5.2337 5.2337 6.1366 6.1366 8.0249 8.0249 8.9632 8.9632 10.2483 10.2483 10.2651 10.2651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8680-0.3200 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681-0.1950 ( 2400 PWs) bands (ev): -33.6950 -33.6950 -15.0172 -15.0172 -14.6650 -14.6650 -14.6007 -14.6007 -1.6062 -1.6062 0.4996 0.4996 4.1248 4.1248 4.9517 4.9517 5.8064 5.8064 7.4696 7.4696 9.3064 9.3064 10.1572 10.1572 11.1198 11.1198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681 0.0274 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0148 -15.0148 -14.6616 -14.6616 -14.6071 -14.6071 -1.6643 -1.6643 0.8394 0.8394 3.4844 3.4844 4.7214 4.7214 5.9700 5.9700 7.9183 7.9183 9.2162 9.2162 10.6693 10.6693 11.5029 11.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681 0.2499 ( 2395 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5240 -1.5240 0.4655 0.4655 4.0403 4.0403 4.6268 4.6268 5.7300 5.7300 8.0231 8.0231 9.4124 9.4124 10.2081 10.2081 10.6235 10.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681 0.4723 ( 2382 PWs) bands (ev): -33.6949 -33.6949 -15.0201 -15.0201 -14.6682 -14.6682 -14.5967 -14.5967 -1.3481 -1.3481 0.1275 0.1275 4.1161 4.1161 5.1572 5.1572 5.5590 5.5590 7.5098 7.5098 9.7838 9.7838 9.7969 9.7969 10.6876 10.6876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681-1.0849 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681-0.8624 ( 2397 PWs) bands (ev): -33.6950 -33.6950 -15.0153 -15.0153 -14.6617 -14.6617 -14.6088 -14.6088 -1.5586 -1.5586 0.8293 0.8293 3.4883 3.4883 4.1060 4.1060 6.0243 6.0243 8.3504 8.3504 9.5691 9.5691 10.5917 10.5917 11.4163 11.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681-0.6399 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0175 -15.0175 -14.6652 -14.6652 -14.6017 -14.6017 -1.5273 -1.5273 0.4857 0.4857 4.0598 4.0598 4.4983 4.4983 5.8535 5.8535 7.9731 7.9731 9.4269 9.4269 10.2997 10.2997 10.5455 10.5455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.6681-0.4175 ( 2390 PWs) bands (ev): -33.6950 -33.6950 -15.0197 -15.0197 -14.6678 -14.6678 -14.5954 -14.5954 -1.4855 -1.4855 0.1924 0.1924 4.7475 4.7475 5.0212 5.0212 5.5974 5.5974 7.4692 7.4692 8.3867 8.3867 10.5854 10.5854 10.8294 10.8294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6242 0.3901 ( 2408 PWs) bands (ev): -33.6950 -33.6950 -15.0196 -15.0196 -14.6678 -14.6678 -14.5952 -14.5952 -1.5123 -1.5123 0.2057 0.2057 4.9273 4.9273 4.9951 4.9951 5.5984 5.5984 7.3480 7.3480 8.2162 8.2162 10.8634 10.8634 11.4414 11.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6242 0.6125 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6242 0.8350 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3094 11.3094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6242 1.0574 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6242-0.4998 ( 2384 PWs) bands (ev): -33.6949 -33.6949 -15.0202 -15.0202 -14.6683 -14.6683 -14.5970 -14.5970 -1.3178 -1.3178 0.1138 0.1138 4.0090 4.0090 5.1878 5.1878 5.5524 5.5524 7.4650 7.4650 9.6361 9.6361 10.4160 10.4160 10.8423 10.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8242 0.2925 ( 2407 PWs) bands (ev): -33.6950 -33.6950 -15.0173 -15.0173 -14.6651 -14.6651 -14.6010 -14.6010 -1.5845 -1.5845 0.5007 0.5007 4.1167 4.1167 4.7612 4.7612 5.8472 5.8472 7.6265 7.6265 9.2670 9.2670 10.5879 10.5879 10.6918 10.6918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242 0.5150 ( 2395 PWs) bands (ev): -33.6969 -33.6969 -15.0095 -15.0095 -14.6560 -14.6560 -14.5955 -14.5955 -2.1475 -2.1475 1.1538 1.1538 4.0109 4.0109 5.1717 5.1717 6.1250 6.1250 8.1020 8.1020 8.2891 8.2891 10.3696 10.3696 10.7306 10.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242 0.7375 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242 0.9599 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242-0.5973 ( 2387 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5969 -14.5969 -2.0397 -2.0397 1.1311 1.1311 3.4895 3.4895 5.3393 5.3393 6.0674 6.0674 7.6119 7.6119 9.7377 9.7377 10.4418 10.4418 10.8246 10.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242-0.3748 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242-0.1524 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5935 11.5935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8242 0.0701 ( 2396 PWs) bands (ev): -33.6936 -33.6936 -15.0202 -15.0202 -14.6695 -14.6695 -14.6104 -14.6104 -0.9096 -0.9096 0.0387 0.0387 3.0883 3.0883 5.2891 5.2891 5.4828 5.4828 7.5484 7.5484 10.0294 10.0294 10.2362 10.2362 11.4112 11.4112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241 0.1950 ( 2396 PWs) bands (ev): -33.6950 -33.6950 -15.0150 -15.0150 -14.6617 -14.6617 -14.6079 -14.6079 -1.6127 -1.6127 0.8353 0.8353 3.4863 3.4863 4.3905 4.3905 5.9911 5.9911 8.1372 8.1372 9.5344 9.5344 10.6134 10.6134 11.3094 11.3094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241 0.4175 ( 2393 PWs) bands (ev): -33.6983 -33.6983 -15.0017 -15.0017 -14.6446 -14.6446 -14.6000 -14.6000 -2.4289 -2.4289 1.8132 1.8132 3.6431 3.6431 4.6233 4.6233 6.4167 6.4167 8.7092 8.7092 9.2460 9.2460 10.0393 10.0393 10.6317 10.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241 0.6399 ( 2385 PWs) bands (ev): -33.7017 -33.7017 -14.9879 -14.9879 -14.6274 -14.6274 -14.5931 -14.5931 -2.9237 -2.9237 2.2561 2.2561 3.5623 3.5623 5.6722 5.6722 6.7722 6.7722 8.5632 8.5632 9.1845 9.1845 10.0205 10.0205 10.1395 10.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241 0.8624 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241-0.6948 ( 2381 PWs) bands (ev): -33.7017 -33.7017 -14.9884 -14.9884 -14.6281 -14.6281 -14.5936 -14.5936 -2.8714 -2.8714 2.1238 2.1238 3.4681 3.4681 5.7745 5.7745 6.9535 6.9535 7.9683 7.9683 9.9025 9.9025 9.9142 9.9142 10.9142 10.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241-0.4723 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241-0.2499 ( 2404 PWs) bands (ev): -33.6950 -33.6950 -15.0154 -15.0154 -14.6618 -14.6618 -14.6091 -14.6091 -1.5353 -1.5353 0.8262 0.8262 3.4893 3.4893 3.9977 3.9977 6.0420 6.0420 8.4079 8.4079 9.7532 9.7532 10.1866 10.1866 11.7653 11.7653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0241-0.0274 ( 2403 PWs) bands (ev): -33.6936 -33.6936 -15.0205 -15.0205 -14.6695 -14.6695 -14.6113 -14.6113 -0.7894 -0.7894 -0.0421 -0.0421 3.0892 3.0892 4.8029 4.8029 5.5897 5.5897 7.9781 7.9781 9.6535 9.6535 10.5848 10.5848 11.5934 11.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240 0.0975 ( 2394 PWs) bands (ev): -33.6950 -33.6950 -15.0177 -15.0177 -14.6653 -14.6653 -14.6024 -14.6024 -1.4646 -1.4646 0.4515 0.4515 3.9176 3.9176 4.4684 4.4684 5.7386 5.7386 8.3404 8.3404 9.0975 9.0975 10.7803 10.7803 10.8965 10.8965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240 0.3200 ( 2398 PWs) bands (ev): -33.6983 -33.6983 -15.0020 -15.0020 -14.6448 -14.6448 -14.6006 -14.6006 -2.3889 -2.3889 1.7934 1.7934 3.4637 3.4637 4.6639 4.6639 6.4503 6.4503 8.4815 8.4815 9.3598 9.3598 10.7701 10.7701 10.8887 10.8887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240 0.5424 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9824 -14.9824 -14.6190 -14.6190 -14.5922 -14.5922 -3.0693 -3.0693 2.1299 2.1299 4.0444 4.0444 5.4908 5.4908 7.0934 7.0934 8.7580 8.7580 9.5483 9.5483 9.8274 9.8274 10.8193 10.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240 0.7649 ( 2400 PWs) bands (ev): -33.7064 -33.7064 -14.9707 -14.9707 -14.6086 -14.6086 -14.5764 -14.5764 -3.4047 -3.4047 1.7588 1.7588 5.3138 5.3138 6.3657 6.3657 7.6063 7.6063 8.8306 8.8306 9.0534 9.0534 9.4652 9.4652 10.8844 10.8855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240-0.7923 ( 2404 PWs) bands (ev): -33.7064 -33.7064 -14.9709 -14.9709 -14.6089 -14.6089 -14.5765 -14.5765 -3.3898 -3.3898 1.7054 1.7054 5.3136 5.3136 6.3949 6.3949 7.9060 7.9060 8.2674 8.2674 9.4116 9.4116 9.5803 9.5803 10.6063 10.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240-0.5699 ( 2388 PWs) bands (ev): -33.7031 -33.7031 -14.9828 -14.9828 -14.6196 -14.6196 -14.5924 -14.5924 -3.0322 -3.0322 2.0122 2.0122 4.0152 4.0152 5.5047 5.5047 7.3560 7.3560 8.7315 8.7315 9.4619 9.4619 9.6469 9.6469 10.6260 10.6260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9849 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240-0.3474 ( 2383 PWs) bands (ev): -33.6983 -33.6983 -15.0023 -15.0023 -14.6450 -14.6450 -14.6012 -14.6012 -2.3473 -2.3473 1.7961 1.7961 3.2741 3.2741 4.6562 4.6562 6.5413 6.5413 8.7226 8.7226 9.3481 9.3481 10.1222 10.1222 10.9512 10.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2240-0.1249 ( 2391 PWs) bands (ev): -33.6949 -33.6949 -15.0178 -15.0178 -14.6654 -14.6654 -14.6027 -14.6027 -1.4397 -1.4397 0.4499 0.4499 3.8527 3.8527 4.4005 4.4005 5.7791 5.7791 8.4396 8.4396 9.0831 9.0831 10.7658 10.7658 10.7998 10.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1756 0.7801 ( 2384 PWs) bands (ev): -33.6949 -33.6949 -15.0202 -15.0202 -14.6683 -14.6683 -14.5970 -14.5970 -1.3178 -1.3178 0.1138 0.1138 4.0090 4.0090 5.1878 5.1878 5.5524 5.5524 7.4650 7.4650 9.6361 9.6361 10.4160 10.4160 10.8423 10.8423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1756 1.0026 ( 2387 PWs) bands (ev): -33.6969 -33.6969 -15.0101 -15.0101 -14.6566 -14.6566 -14.5969 -14.5969 -2.0397 -2.0397 1.1311 1.1311 3.4895 3.4895 5.3393 5.3393 6.0674 6.0674 7.6119 7.6119 9.7377 9.7377 10.4418 10.4418 10.8246 10.8246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1756 1.2250 ( 2381 PWs) bands (ev): -33.7017 -33.7017 -14.9884 -14.9884 -14.6281 -14.6281 -14.5936 -14.5936 -2.8714 -2.8714 2.1238 2.1238 3.4681 3.4681 5.7745 5.7745 6.9535 6.9535 7.9683 7.9683 9.9025 9.9025 9.9142 9.9142 10.9142 10.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1756 1.4475 ( 2404 PWs) bands (ev): -33.7064 -33.7064 -14.9709 -14.9709 -14.6089 -14.6089 -14.5765 -14.5765 -3.3898 -3.3898 1.7054 1.7054 5.3136 5.3136 6.3949 6.3949 7.9060 7.9060 8.2674 8.2674 9.4116 9.4116 9.5803 9.5803 10.6063 10.6063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1756-0.1097 ( 2398 PWs) bands (ev): -33.7084 -33.7084 -14.9647 -14.9647 -14.6055 -14.6055 -14.5634 -14.5634 -3.5632 -3.5632 1.4978 1.4978 6.7702 6.7702 6.8025 6.8025 7.8524 7.8524 8.7272 8.7272 9.1549 9.1549 9.1601 9.1601 10.0419 10.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4128 ev ! total energy = -97.99907061 Ry Harris-Foulkes estimate = -97.99907062 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.94849304 Ry hartree contribution = 20.01748144 Ry xc contribution = -24.45998373 Ry ewald contribution = -64.60804952 Ry smearing contrib. (-TS) = -0.00002576 Ry convergence has been achieved in 10 iterations Writing output data file CaSi2.save init_run : 4.82s CPU 5.15s WALL ( 1 calls) electrons : 178.44s CPU 192.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.53s CPU 4.72s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 150.56s CPU 164.49s WALL ( 11 calls) sum_band : 27.22s CPU 27.50s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 0.58s CPU 0.59s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 5980 calls) cegterg : 144.28s CPU 146.60s WALL ( 2860 calls) Called by sum_band: sum_band:bec : 8.60s CPU 8.50s WALL ( 2860 calls) addusdens : 0.35s CPU 0.34s WALL ( 11 calls) Called by *egterg: h_psi : 98.44s CPU 100.39s WALL ( 15854 calls) s_psi : 3.42s CPU 3.37s WALL ( 15854 calls) g_psi : 0.08s CPU 0.13s WALL ( 12734 calls) cdiaghg : 39.28s CPU 39.45s WALL ( 15334 calls) cegterg:over : 2.41s CPU 2.41s WALL ( 12734 calls) cegterg:upda : 2.04s CPU 2.00s WALL ( 12734 calls) cegterg:last : 0.58s CPU 0.68s WALL ( 2944 calls) cdiaghg:chol : 2.08s CPU 2.12s WALL ( 15334 calls) cdiaghg:inve : 0.48s CPU 0.53s WALL ( 15334 calls) cdiaghg:para : 2.69s CPU 2.71s WALL ( 30668 calls) Called by h_psi: h_psi:vloc : 90.40s CPU 92.53s WALL ( 15854 calls) h_psi:vnl : 7.92s CPU 7.78s WALL ( 15854 calls) add_vuspsi : 4.43s CPU 4.22s WALL ( 15854 calls) General routines calbec : 4.50s CPU 4.59s WALL ( 18714 calls) fft : 0.07s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 99.40s CPU 101.90s WALL ( 1010736 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 31.60s CPU 32.37s WALL ( 1011159 calls) PWSCF : 3m 9.64s CPU 3m38.34s WALL This run was terminated on: 16:31:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=