Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:20 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 115 33 10 3819 577 104 Max 116 34 11 3820 598 107 Sum 4143 1191 379 137501 21269 3795 bravais-lattice index = 14 lattice parameter (alat) = 11.7730 a.u. unit-cell volume = 504.1637 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 11.773043 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.809054 celldm(5)= 0.809054 celldm(6)= 0.809054 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.809054 0.587735 0.000000 ) a(3) = ( 0.809054 0.262850 0.525683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.376562 -0.850750 ) b(2) = ( 0.000000 1.701447 -0.850750 ) b(3) = ( 0.000000 0.000000 1.902288 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Cl 7.00 35.45300 Cl( 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 0.2377860), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.4755719), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7133579), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.9511438), wk = 0.0019531 k( 6) = ( 0.0000000 0.2126809 -0.1063438), wk = 0.0039062 k( 7) = ( 0.0000000 0.2126809 0.1314422), wk = 0.0039062 k( 8) = ( 0.0000000 0.2126809 0.3692281), wk = 0.0039062 k( 9) = ( 0.0000000 0.2126809 0.6070141), wk = 0.0039062 k( 10) = ( 0.0000000 0.2126809 -1.0574876), wk = 0.0039062 k( 11) = ( 0.0000000 0.2126809 -0.8197016), wk = 0.0039062 k( 12) = ( 0.0000000 0.2126809 -0.5819157), wk = 0.0039062 k( 13) = ( 0.0000000 0.2126809 -0.3441297), wk = 0.0039062 k( 14) = ( 0.0000000 0.4253618 -0.2126875), wk = 0.0039062 k( 15) = ( 0.0000000 0.4253618 0.0250984), wk = 0.0039062 k( 16) = ( 0.0000000 0.4253618 0.2628844), wk = 0.0039062 k( 17) = ( 0.0000000 0.4253618 0.5006703), wk = 0.0039062 k( 18) = ( 0.0000000 0.4253618 -1.1638314), wk = 0.0039062 k( 19) = ( 0.0000000 0.4253618 -0.9260454), wk = 0.0039062 k( 20) = ( 0.0000000 0.4253618 -0.6882594), wk = 0.0039062 k( 21) = ( 0.0000000 0.4253618 -0.4504735), wk = 0.0039062 k( 22) = ( 0.0000000 0.6380427 -0.3190313), wk = 0.0039062 k( 23) = ( 0.0000000 0.6380427 -0.0812453), wk = 0.0039062 k( 24) = ( 0.0000000 0.6380427 0.1565406), wk = 0.0039062 k( 25) = ( 0.0000000 0.6380427 0.3943266), wk = 0.0039062 k( 26) = ( 0.0000000 0.6380427 -1.2701751), wk = 0.0039062 k( 27) = ( 0.0000000 0.6380427 -1.0323892), wk = 0.0039062 k( 28) = ( 0.0000000 0.6380427 -0.7946032), wk = 0.0039062 k( 29) = ( 0.0000000 0.6380427 -0.5568173), wk = 0.0039062 k( 30) = ( 0.0000000 -0.8507236 0.4253751), wk = 0.0019531 k( 31) = ( 0.0000000 -0.8507236 0.6631610), wk = 0.0039062 k( 32) = ( 0.0000000 -0.8507236 0.9009470), wk = 0.0039062 k( 33) = ( 0.0000000 -0.8507236 1.1387329), wk = 0.0039062 k( 34) = ( 0.0000000 -0.8507236 -0.5257688), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1720702 -0.1063438), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1720702 0.1314422), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1720702 0.3692281), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1720702 0.6070141), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1720702 -1.0574876), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1720702 -0.8197016), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1720702 -0.5819157), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1720702 -0.3441297), wk = 0.0039062 k( 43) = ( 0.1250000 0.0406107 -0.2126875), wk = 0.0039062 k( 44) = ( 0.1250000 0.0406107 0.0250984), wk = 0.0039062 k( 45) = ( 0.1250000 0.0406107 0.2628844), wk = 0.0039062 k( 46) = ( 0.1250000 0.0406107 0.5006703), wk = 0.0039062 k( 47) = ( 0.1250000 0.0406107 -1.1638314), wk = 0.0039062 k( 48) = ( 0.1250000 0.0406107 -0.9260454), wk = 0.0039062 k( 49) = ( 0.1250000 0.0406107 -0.6882594), wk = 0.0039062 k( 50) = ( 0.1250000 0.0406107 -0.4504735), wk = 0.0039062 k( 51) = ( 0.1250000 0.2532916 -0.3190313), wk = 0.0039062 k( 52) = ( 0.1250000 0.2532916 -0.0812453), wk = 0.0039062 k( 53) = ( 0.1250000 0.2532916 0.1565406), wk = 0.0039062 k( 54) = ( 0.1250000 0.2532916 0.3943266), wk = 0.0039062 k( 55) = ( 0.1250000 0.2532916 -1.2701751), wk = 0.0039062 k( 56) = ( 0.1250000 0.2532916 -1.0323892), wk = 0.0039062 k( 57) = ( 0.1250000 0.2532916 -0.7946032), wk = 0.0039062 k( 58) = ( 0.1250000 0.2532916 -0.5568173), wk = 0.0039062 k( 59) = ( 0.1250000 0.4659725 -0.4253751), wk = 0.0039062 k( 60) = ( 0.1250000 0.4659725 -0.1875891), wk = 0.0039062 k( 61) = ( 0.1250000 0.4659725 0.0501968), wk = 0.0039062 k( 62) = ( 0.1250000 0.4659725 0.2879828), wk = 0.0039062 k( 63) = ( 0.1250000 0.4659725 -1.3765189), wk = 0.0039062 k( 64) = ( 0.1250000 0.4659725 -1.1387329), wk = 0.0039062 k( 65) = ( 0.1250000 0.4659725 -0.9009470), wk = 0.0039062 k( 66) = ( 0.1250000 0.4659725 -0.6631610), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0227938 0.3190313), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0227938 0.5568173), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0227938 0.7946032), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0227938 1.0323892), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0227938 -0.6321125), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0227938 -0.3943266), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0227938 -0.1565406), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0227938 0.0812453), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8101129 0.2126875), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8101129 0.4504735), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8101129 0.6882594), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8101129 0.9260454), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8101129 -0.7384563), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8101129 -0.5006703), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8101129 -0.2628844), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8101129 -0.0250984), wk = 0.0039062 k( 83) = ( 0.1250000 -0.5974320 0.1063438), wk = 0.0039062 k( 84) = ( 0.1250000 -0.5974320 0.3441297), wk = 0.0039062 k( 85) = ( 0.1250000 -0.5974320 0.5819157), wk = 0.0039062 k( 86) = ( 0.1250000 -0.5974320 0.8197016), wk = 0.0039062 k( 87) = ( 0.1250000 -0.5974320 -0.8448001), wk = 0.0039062 k( 88) = ( 0.1250000 -0.5974320 -0.6070141), wk = 0.0039062 k( 89) = ( 0.1250000 -0.5974320 -0.3692281), wk = 0.0039062 k( 90) = ( 0.1250000 -0.5974320 -0.1314422), wk = 0.0039062 k( 91) = ( 0.1250000 -0.3847511 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.3847511 0.2377860), wk = 0.0039062 k( 93) = ( 0.1250000 -0.3847511 0.4755719), wk = 0.0039062 k( 94) = ( 0.1250000 -0.3847511 0.7133579), wk = 0.0039062 k( 95) = ( 0.1250000 -0.3847511 -0.9511438), wk = 0.0039062 k( 96) = ( 0.1250000 -0.3847511 -0.7133579), wk = 0.0039062 k( 97) = ( 0.1250000 -0.3847511 -0.4755719), wk = 0.0039062 k( 98) = ( 0.1250000 -0.3847511 -0.2377860), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3441405 -0.2126875), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3441405 0.0250984), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3441405 0.2628844), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3441405 0.5006703), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3441405 -1.1638314), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3441405 -0.9260454), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3441405 -0.6882594), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3441405 -0.4504735), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1314596 -0.3190313), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1314596 -0.0812453), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1314596 0.1565406), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1314596 0.3943266), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1314596 -1.2701751), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1314596 -1.0323892), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1314596 -0.7946032), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1314596 -0.5568173), wk = 0.0039062 k( 115) = ( 0.2500000 0.0812213 -0.4253751), wk = 0.0039062 k( 116) = ( 0.2500000 0.0812213 -0.1875891), wk = 0.0039062 k( 117) = ( 0.2500000 0.0812213 0.0501968), wk = 0.0039062 k( 118) = ( 0.2500000 0.0812213 0.2879828), wk = 0.0039062 k( 119) = ( 0.2500000 0.0812213 -1.3765189), wk = 0.0039062 k( 120) = ( 0.2500000 0.0812213 -1.1387329), wk = 0.0039062 k( 121) = ( 0.2500000 0.0812213 -0.9009470), wk = 0.0039062 k( 122) = ( 0.2500000 0.0812213 -0.6631610), wk = 0.0039062 k( 123) = ( 0.2500000 0.2939022 -0.5317188), wk = 0.0039062 k( 124) = ( 0.2500000 0.2939022 -0.2939329), wk = 0.0039062 k( 125) = ( 0.2500000 0.2939022 -0.0561469), wk = 0.0039062 k( 126) = ( 0.2500000 0.2939022 0.1816390), wk = 0.0039062 k( 127) = ( 0.2500000 0.2939022 -1.4828627), wk = 0.0039062 k( 128) = ( 0.2500000 0.2939022 -1.2450767), wk = 0.0039062 k( 129) = ( 0.2500000 0.2939022 -1.0072907), wk = 0.0039062 k( 130) = ( 0.2500000 0.2939022 -0.7695048), wk = 0.0039062 k( 131) = ( 0.2500000 -1.1948641 0.2126875), wk = 0.0039062 k( 132) = ( 0.2500000 -1.1948641 0.4504735), wk = 0.0039062 k( 133) = ( 0.2500000 -1.1948641 0.6882594), wk = 0.0039062 k( 134) = ( 0.2500000 -1.1948641 0.9260454), wk = 0.0039062 k( 135) = ( 0.2500000 -1.1948641 -0.7384563), wk = 0.0039062 k( 136) = ( 0.2500000 -1.1948641 -0.5006703), wk = 0.0039062 k( 137) = ( 0.2500000 -1.1948641 -0.2628844), wk = 0.0039062 k( 138) = ( 0.2500000 -1.1948641 -0.0250984), wk = 0.0039062 k( 139) = ( 0.2500000 -0.9821832 0.1063438), wk = 0.0039062 k( 140) = ( 0.2500000 -0.9821832 0.3441297), wk = 0.0039062 k( 141) = ( 0.2500000 -0.9821832 0.5819157), wk = 0.0039062 k( 142) = ( 0.2500000 -0.9821832 0.8197016), wk = 0.0039062 k( 143) = ( 0.2500000 -0.9821832 -0.8448001), wk = 0.0039062 k( 144) = ( 0.2500000 -0.9821832 -0.6070141), wk = 0.0039062 k( 145) = ( 0.2500000 -0.9821832 -0.3692281), wk = 0.0039062 k( 146) = ( 0.2500000 -0.9821832 -0.1314422), wk = 0.0039062 k( 147) = ( 0.2500000 -0.7695023 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.7695023 0.2377860), wk = 0.0039062 k( 149) = ( 0.2500000 -0.7695023 0.4755719), wk = 0.0039062 k( 150) = ( 0.2500000 -0.7695023 0.7133579), wk = 0.0039062 k( 151) = ( 0.2500000 -0.7695023 -0.9511438), wk = 0.0039062 k( 152) = ( 0.2500000 -0.7695023 -0.7133579), wk = 0.0039062 k( 153) = ( 0.2500000 -0.7695023 -0.4755719), wk = 0.0039062 k( 154) = ( 0.2500000 -0.7695023 -0.2377860), wk = 0.0039062 k( 155) = ( 0.2500000 -0.5568214 -0.1063438), wk = 0.0039062 k( 156) = ( 0.2500000 -0.5568214 0.1314422), wk = 0.0039062 k( 157) = ( 0.2500000 -0.5568214 0.3692281), wk = 0.0039062 k( 158) = ( 0.2500000 -0.5568214 0.6070141), wk = 0.0039062 k( 159) = ( 0.2500000 -0.5568214 -1.0574876), wk = 0.0039062 k( 160) = ( 0.2500000 -0.5568214 -0.8197016), wk = 0.0039062 k( 161) = ( 0.2500000 -0.5568214 -0.5819157), wk = 0.0039062 k( 162) = ( 0.2500000 -0.5568214 -0.3441297), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5162107 -0.3190313), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5162107 -0.0812453), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5162107 0.1565406), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5162107 0.3943266), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5162107 -1.2701751), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5162107 -1.0323892), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5162107 -0.7946032), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5162107 -0.5568173), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3035298 -0.4253751), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3035298 -0.1875891), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3035298 0.0501968), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3035298 0.2879828), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3035298 -1.3765189), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3035298 -1.1387329), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3035298 -0.9009470), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3035298 -0.6631610), wk = 0.0039062 k( 179) = ( 0.3750000 -0.0908489 -0.5317188), wk = 0.0039062 k( 180) = ( 0.3750000 -0.0908489 -0.2939329), wk = 0.0039062 k( 181) = ( 0.3750000 -0.0908489 -0.0561469), wk = 0.0039062 k( 182) = ( 0.3750000 -0.0908489 0.1816390), wk = 0.0039062 k( 183) = ( 0.3750000 -0.0908489 -1.4828627), wk = 0.0039062 k( 184) = ( 0.3750000 -0.0908489 -1.2450767), wk = 0.0039062 k( 185) = ( 0.3750000 -0.0908489 -1.0072907), wk = 0.0039062 k( 186) = ( 0.3750000 -0.0908489 -0.7695048), wk = 0.0039062 k( 187) = ( 0.3750000 0.1218320 -0.6380626), wk = 0.0039062 k( 188) = ( 0.3750000 0.1218320 -0.4002766), wk = 0.0039062 k( 189) = ( 0.3750000 0.1218320 -0.1624907), wk = 0.0039062 k( 190) = ( 0.3750000 0.1218320 0.0752953), wk = 0.0039062 k( 191) = ( 0.3750000 0.1218320 -1.5892064), wk = 0.0039062 k( 192) = ( 0.3750000 0.1218320 -1.3514205), wk = 0.0039062 k( 193) = ( 0.3750000 0.1218320 -1.1136345), wk = 0.0039062 k( 194) = ( 0.3750000 0.1218320 -0.8758486), wk = 0.0039062 k( 195) = ( 0.3750000 -1.3669343 0.1063438), wk = 0.0039062 k( 196) = ( 0.3750000 -1.3669343 0.3441297), wk = 0.0039062 k( 197) = ( 0.3750000 -1.3669343 0.5819157), wk = 0.0039062 k( 198) = ( 0.3750000 -1.3669343 0.8197016), wk = 0.0039062 k( 199) = ( 0.3750000 -1.3669343 -0.8448001), wk = 0.0039062 k( 200) = ( 0.3750000 -1.3669343 -0.6070141), wk = 0.0039062 k( 201) = ( 0.3750000 -1.3669343 -0.3692281), wk = 0.0039062 k( 202) = ( 0.3750000 -1.3669343 -0.1314422), wk = 0.0039062 k( 203) = ( 0.3750000 -1.1542534 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.1542534 0.2377860), wk = 0.0039062 k( 205) = ( 0.3750000 -1.1542534 0.4755719), wk = 0.0039062 k( 206) = ( 0.3750000 -1.1542534 0.7133579), wk = 0.0039062 k( 207) = ( 0.3750000 -1.1542534 -0.9511438), wk = 0.0039062 k( 208) = ( 0.3750000 -1.1542534 -0.7133579), wk = 0.0039062 k( 209) = ( 0.3750000 -1.1542534 -0.4755719), wk = 0.0039062 k( 210) = ( 0.3750000 -1.1542534 -0.2377860), wk = 0.0039062 k( 211) = ( 0.3750000 -0.9415725 -0.1063438), wk = 0.0039062 k( 212) = ( 0.3750000 -0.9415725 0.1314422), wk = 0.0039062 k( 213) = ( 0.3750000 -0.9415725 0.3692281), wk = 0.0039062 k( 214) = ( 0.3750000 -0.9415725 0.6070141), wk = 0.0039062 k( 215) = ( 0.3750000 -0.9415725 -1.0574876), wk = 0.0039062 k( 216) = ( 0.3750000 -0.9415725 -0.8197016), wk = 0.0039062 k( 217) = ( 0.3750000 -0.9415725 -0.5819157), wk = 0.0039062 k( 218) = ( 0.3750000 -0.9415725 -0.3441297), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7288916 -0.2126875), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7288916 0.0250984), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7288916 0.2628844), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7288916 0.5006703), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7288916 -1.1638314), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7288916 -0.9260454), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7288916 -0.6882594), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7288916 -0.4504735), wk = 0.0039062 k( 227) = ( -0.5000000 0.6882809 0.4253751), wk = 0.0019531 k( 228) = ( -0.5000000 0.6882809 0.6631610), wk = 0.0039062 k( 229) = ( -0.5000000 0.6882809 0.9009470), wk = 0.0039062 k( 230) = ( -0.5000000 0.6882809 1.1387329), wk = 0.0039062 k( 231) = ( -0.5000000 0.6882809 -0.5257688), wk = 0.0019531 k( 232) = ( -0.5000000 0.9009618 0.3190313), wk = 0.0039062 k( 233) = ( -0.5000000 0.9009618 0.5568173), wk = 0.0039062 k( 234) = ( -0.5000000 0.9009618 0.7946032), wk = 0.0039062 k( 235) = ( -0.5000000 0.9009618 1.0323892), wk = 0.0039062 k( 236) = ( -0.5000000 0.9009618 -0.6321125), wk = 0.0039062 k( 237) = ( -0.5000000 0.9009618 -0.3943266), wk = 0.0039062 k( 238) = ( -0.5000000 0.9009618 -0.1565406), wk = 0.0039062 k( 239) = ( -0.5000000 0.9009618 0.0812453), wk = 0.0039062 k( 240) = ( -0.5000000 1.1136427 0.2126875), wk = 0.0039062 k( 241) = ( -0.5000000 1.1136427 0.4504735), wk = 0.0039062 k( 242) = ( -0.5000000 1.1136427 0.6882594), wk = 0.0039062 k( 243) = ( -0.5000000 1.1136427 0.9260454), wk = 0.0039062 k( 244) = ( -0.5000000 1.1136427 -0.7384563), wk = 0.0039062 k( 245) = ( -0.5000000 1.1136427 -0.5006703), wk = 0.0039062 k( 246) = ( -0.5000000 1.1136427 -0.2628844), wk = 0.0039062 k( 247) = ( -0.5000000 1.1136427 -0.0250984), wk = 0.0039062 k( 248) = ( -0.5000000 1.3263236 0.1063438), wk = 0.0039062 k( 249) = ( -0.5000000 1.3263236 0.3441297), wk = 0.0039062 k( 250) = ( -0.5000000 1.3263236 0.5819157), wk = 0.0039062 k( 251) = ( -0.5000000 1.3263236 0.8197016), wk = 0.0039062 k( 252) = ( -0.5000000 1.3263236 -0.8448001), wk = 0.0039062 k( 253) = ( -0.5000000 1.3263236 -0.6070141), wk = 0.0039062 k( 254) = ( -0.5000000 1.3263236 -0.3692281), wk = 0.0039062 k( 255) = ( -0.5000000 1.3263236 -0.1314422), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1624427 0.8507501), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1624427 1.0885361), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1624427 1.3263220), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1624427 1.5641080), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1624427 -0.1003937), 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 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 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: 137501 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 21269 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 34) NL pseudopotentials 0.12 Mb ( 78, 102) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.03 Mb ( 3820) G-vector shells 0.02 Mb ( 3157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 156, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 25.99612, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 58.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.9 total cpu time spent up to now is 63.6 secs total energy = -169.79316133 Ry Harris-Foulkes estimate = -169.82718705 Ry estimated scf accuracy < 0.06650191 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.3 total cpu time spent up to now is 89.0 secs total energy = -169.80680952 Ry Harris-Foulkes estimate = -169.81234732 Ry estimated scf accuracy < 0.01001292 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-05, avg # of iterations = 3.6 total cpu time spent up to now is 115.5 secs total energy = -169.80899073 Ry Harris-Foulkes estimate = -169.80941512 Ry estimated scf accuracy < 0.00093384 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-06, avg # of iterations = 4.8 total cpu time spent up to now is 147.6 secs total energy = -169.80931013 Ry Harris-Foulkes estimate = -169.80946919 Ry estimated scf accuracy < 0.00035804 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 171.7 secs total energy = -169.80938009 Ry Harris-Foulkes estimate = -169.80938134 Ry estimated scf accuracy < 0.00000556 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.9 total cpu time spent up to now is 202.5 secs total energy = -169.80938401 Ry Harris-Foulkes estimate = -169.80938435 Ry estimated scf accuracy < 0.00000102 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 2.2 total cpu time spent up to now is 227.1 secs total energy = -169.80938421 Ry Harris-Foulkes estimate = -169.80938422 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.9 total cpu time spent up to now is 258.1 secs total energy = -169.80938423 Ry Harris-Foulkes estimate = -169.80938424 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 280.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2633 PWs) bands (ev): -10.7080 -10.7080 -9.9868 -9.9868 -3.7784 -3.7784 -3.6903 -3.6903 -3.2023 -3.2023 -2.9333 -2.9333 -2.9213 -2.9213 -0.0042 -0.0042 2.3565 2.3565 2.4701 2.4701 2.7912 2.7912 2.8403 2.8403 2.8511 2.8511 6.4522 6.4522 9.2081 9.2081 11.9282 11.9282 12.1935 12.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2378 ( 2644 PWs) bands (ev): -10.6396 -10.6396 -9.9927 -9.9927 -3.7505 -3.7505 -3.6617 -3.6617 -3.1628 -3.1628 -2.9365 -2.9365 -2.9107 -2.9107 0.0333 0.0333 1.9556 1.9556 2.3033 2.3033 2.4333 2.4333 2.7815 2.7815 2.8949 2.8949 6.9676 6.9676 9.7055 9.7055 11.3842 11.3842 12.3057 12.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4756 ( 2649 PWs) bands (ev): -10.4643 -10.4643 -10.0089 -10.0089 -3.7131 -3.7131 -3.5733 -3.5733 -3.1024 -3.1024 -2.9025 -2.9025 -2.8756 -2.8756 0.0869 0.0869 1.2386 1.2386 1.7349 1.7349 2.0400 2.0400 2.7180 2.7180 2.7849 2.7849 7.7739 7.7739 10.3189 10.3189 11.2876 11.2876 12.7507 12.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7134 ( 2661 PWs) bands (ev): -10.2658 -10.2658 -10.0358 -10.0358 -3.7018 -3.7018 -3.4848 -3.4848 -3.0979 -3.0979 -2.8375 -2.8375 -2.7831 -2.7831 -0.0089 -0.0089 0.7121 0.7121 1.4075 1.4075 1.7583 1.7583 2.5281 2.5281 2.6897 2.6897 8.0049 8.0049 10.3768 10.3768 12.1061 12.1061 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9511 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7025 -3.7025 -3.4569 -3.4569 -3.0981 -3.0981 -2.8204 -2.8204 -2.7159 -2.7159 -0.1001 -0.1001 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6726 2.6726 7.9796 7.9796 10.4028 10.4028 12.1559 12.1559 12.8376 12.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.1063 ( 2644 PWs) bands (ev): -10.6396 -10.6396 -9.9927 -9.9927 -3.7505 -3.7505 -3.6617 -3.6617 -3.1628 -3.1628 -2.9365 -2.9365 -2.9107 -2.9107 0.0333 0.0333 1.9556 1.9556 2.3033 2.3033 2.4333 2.4333 2.7815 2.7815 2.8949 2.8949 6.9676 6.9676 9.7055 9.7055 11.3842 11.3842 12.3057 12.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.1314 ( 2650 PWs) bands (ev): -10.6333 -10.6333 -10.0006 -10.0006 -3.7496 -3.7496 -3.6612 -3.6612 -3.1612 -3.1612 -2.9384 -2.9384 -2.9085 -2.9085 0.0462 0.0462 1.9269 1.9269 2.2749 2.2749 2.4063 2.4063 2.8142 2.8142 2.9281 2.9281 6.9967 6.9967 9.6871 9.6871 11.3511 11.3511 12.3580 12.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.3692 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127 0.6070 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-1.0575 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.8197 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.5819 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2127-0.3441 ( 2654 PWs) bands (ev): -10.5225 -10.5225 -9.9978 -9.9978 -3.7154 -3.7154 -3.6036 -3.6036 -3.1043 -3.1043 -2.9403 -2.9403 -2.8762 -2.8762 0.0710 0.0710 1.4636 1.4636 1.7263 1.7263 2.2905 2.2905 2.5535 2.5535 3.0021 3.0021 7.5851 7.5851 10.4427 10.4427 10.7920 10.7920 12.5722 12.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.2127 ( 2649 PWs) bands (ev): -10.4643 -10.4643 -10.0089 -10.0089 -3.7131 -3.7131 -3.5733 -3.5733 -3.1024 -3.1024 -2.9025 -2.9025 -2.8756 -2.8756 0.0869 0.0869 1.2386 1.2386 1.7349 1.7349 2.0400 2.0400 2.7180 2.7180 2.7849 2.7849 7.7739 7.7739 10.3189 10.3189 11.2876 11.2876 12.7507 12.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.0251 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.2629 ( 2651 PWs) bands (ev): -10.4429 -10.4429 -10.0332 -10.0332 -3.7082 -3.7082 -3.5710 -3.5710 -3.0941 -3.0941 -2.9122 -2.9122 -2.8677 -2.8677 0.0458 0.0458 1.0877 1.0877 1.8168 1.8168 1.9371 1.9371 2.8541 2.8541 2.9866 2.9866 7.7317 7.7317 9.8929 9.8929 11.4149 11.4149 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254 0.5007 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4254-1.1638 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.9260 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.6883 ( 2672 PWs) bands (ev): -10.1884 -10.1884 -10.0392 -10.0392 -3.6383 -3.6383 -3.4901 -3.4901 -3.0041 -3.0041 -2.8776 -2.8776 -2.7734 -2.7734 -0.0648 -0.0648 0.8444 0.8444 0.9460 0.9460 1.5096 1.5096 2.1968 2.1968 2.9680 2.9680 8.2478 8.2478 10.8918 10.8918 12.0744 12.0744 12.4794 12.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4254-0.4505 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-0.3190 ( 2661 PWs) bands (ev): -10.2658 -10.2658 -10.0358 -10.0358 -3.7018 -3.7018 -3.4848 -3.4848 -3.0979 -3.0979 -2.8375 -2.8375 -2.7831 -2.7831 -0.0089 -0.0089 0.7121 0.7121 1.4075 1.4075 1.7583 1.7583 2.5281 2.5281 2.6897 2.6897 8.0049 8.0049 10.3768 10.3768 12.1061 12.1061 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-0.0812 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380 0.1565 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6380 0.3943 ( 2662 PWs) bands (ev): -10.2343 -10.2343 -10.0673 -10.0673 -3.6968 -3.6968 -3.4749 -3.4749 -3.0880 -3.0880 -2.8295 -2.8295 -2.7826 -2.7826 -0.2396 -0.2396 0.4320 0.4320 1.5565 1.5565 1.7796 1.7796 2.9135 2.9135 3.0354 3.0354 7.6524 7.6524 9.6573 9.6573 12.0522 12.0522 12.5548 12.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-1.2702 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4423 12.4424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-1.0324 ( 2670 PWs) bands (ev): -10.1004 -10.1004 -10.0707 -10.0707 -3.5972 -3.5972 -3.4978 -3.4978 -2.9722 -2.9722 -2.8405 -2.8405 -2.7994 -2.7994 -0.3169 -0.3169 0.5748 0.5748 0.9512 0.9512 1.6168 1.6168 2.6098 2.6098 2.7170 2.7170 8.0760 8.0760 10.9069 10.9069 11.3075 11.3075 12.8218 12.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-0.7946 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6380-0.5568 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8507 0.4254 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7025 -3.7025 -3.4569 -3.4569 -3.0981 -3.0981 -2.8204 -2.8204 -2.7159 -2.7159 -0.1001 -0.1001 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6726 2.6726 7.9796 7.9796 10.4028 10.4028 12.1559 12.1559 12.8376 12.8376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8507 0.6632 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8507 0.9009 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8507 1.1387 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4422 12.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8507-0.5258 ( 2658 PWs) bands (ev): -10.1315 -10.1315 -10.0921 -10.0921 -3.6989 -3.6989 -3.4441 -3.4441 -3.0867 -3.0867 -2.8104 -2.8104 -2.7062 -2.7062 -0.4025 -0.4025 0.1438 0.1438 1.4191 1.4191 1.8974 1.8974 2.9395 2.9395 3.0513 3.0513 7.4227 7.4227 9.6008 9.6008 11.9396 11.9396 12.4016 12.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721-0.1063 ( 2644 PWs) bands (ev): -10.6396 -10.6396 -9.9927 -9.9927 -3.7505 -3.7505 -3.6617 -3.6617 -3.1628 -3.1628 -2.9365 -2.9365 -2.9107 -2.9107 0.0333 0.0333 1.9556 1.9556 2.3033 2.3033 2.4333 2.4333 2.7815 2.7815 2.8949 2.8949 6.9676 6.9676 9.7055 9.7055 11.3842 11.3842 12.3057 12.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721 0.1314 ( 2650 PWs) bands (ev): -10.6333 -10.6333 -10.0006 -10.0006 -3.7496 -3.7496 -3.6612 -3.6612 -3.1612 -3.1612 -2.9384 -2.9384 -2.9085 -2.9085 0.0462 0.0462 1.9269 1.9269 2.2749 2.2749 2.4063 2.4063 2.8142 2.8142 2.9281 2.9281 6.9967 6.9967 9.6871 9.6871 11.3511 11.3511 12.3580 12.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721 0.3692 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721 0.6070 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721-1.0575 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721-0.8197 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721-0.5819 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1721-0.3441 ( 2654 PWs) bands (ev): -10.5225 -10.5225 -9.9978 -9.9978 -3.7154 -3.7154 -3.6036 -3.6036 -3.1043 -3.1043 -2.9403 -2.9403 -2.8762 -2.8762 0.0710 0.0710 1.4636 1.4636 1.7263 1.7263 2.2905 2.2905 2.5535 2.5535 3.0021 3.0021 7.5851 7.5851 10.4427 10.4427 10.7920 10.7920 12.5722 12.5723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406-0.2127 ( 2650 PWs) bands (ev): -10.6333 -10.6333 -10.0006 -10.0006 -3.7496 -3.7496 -3.6612 -3.6612 -3.1612 -3.1612 -2.9384 -2.9384 -2.9085 -2.9085 0.0462 0.0462 1.9269 1.9269 2.2749 2.2749 2.4063 2.4063 2.8142 2.8142 2.9281 2.9281 6.9967 6.9967 9.6871 9.6871 11.3511 11.3511 12.3580 12.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406 0.0251 ( 2636 PWs) bands (ev): -10.6886 -10.6886 -10.0119 -10.0119 -3.7782 -3.7782 -3.6871 -3.6871 -3.1986 -3.1986 -2.9330 -2.9330 -2.9187 -2.9187 0.0538 0.0538 2.3287 2.3287 2.4442 2.4442 2.6936 2.6936 2.8157 2.8157 2.8646 2.8646 6.6198 6.6198 9.2246 9.2246 11.9677 11.9677 12.2365 12.2365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406 0.2629 ( 2648 PWs) bands (ev): -10.6098 -10.6098 -10.0296 -10.0296 -3.7519 -3.7519 -3.6585 -3.6585 -3.1597 -3.1597 -2.9357 -2.9357 -2.9074 -2.9074 0.1080 0.1080 1.9179 1.9179 2.2809 2.2809 2.5120 2.5120 2.6696 2.6696 2.8082 2.8082 7.1571 7.1571 9.7461 9.7461 11.5499 11.5499 12.3263 12.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406 0.5007 ( 2639 PWs) bands (ev): -10.4324 -10.4324 -10.0447 -10.0447 -3.7147 -3.7147 -3.5777 -3.5777 -3.1032 -3.1032 -2.9065 -2.9065 -2.8718 -2.8718 0.0793 0.0793 1.3598 1.3598 1.8380 1.8380 2.0149 2.0149 2.5235 2.5235 2.7529 2.7529 7.8381 7.8381 10.5849 10.5849 11.4213 11.4213 12.7555 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406-1.1638 ( 2665 PWs) bands (ev): -10.2424 -10.2424 -10.0595 -10.0595 -3.7020 -3.7020 -3.4907 -3.4907 -3.0990 -3.0990 -2.8371 -2.8371 -2.7912 -2.7912 -0.1027 -0.1027 0.7804 0.7804 1.6439 1.6439 1.7483 1.7483 2.3354 2.3354 2.7202 2.7202 7.9616 7.9616 10.5461 10.5461 12.1805 12.1805 12.7073 12.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406-0.9260 ( 2658 PWs) bands (ev): -10.1557 -10.1557 -10.0703 -10.0703 -3.7019 -3.7019 -3.4548 -3.4548 -3.0964 -3.0964 -2.8186 -2.8186 -2.7152 -2.7152 -0.1599 -0.1599 0.4315 0.4315 1.4970 1.4970 1.6231 1.6231 2.4690 2.4690 2.7199 2.7199 7.8924 7.8924 10.3071 10.3071 12.1319 12.1319 12.7210 12.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406-0.6883 ( 2651 PWs) bands (ev): -10.2726 -10.2726 -10.0290 -10.0290 -3.7001 -3.7001 -3.4776 -3.4776 -3.0942 -3.0942 -2.8353 -2.8353 -2.7774 -2.7774 -0.0241 -0.0241 0.5916 0.5916 1.3601 1.3601 1.7157 1.7157 2.7288 2.7288 2.7986 2.7986 7.9265 7.9265 10.0711 10.0711 12.0445 12.0445 12.8868 12.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0406-0.4505 ( 2656 PWs) bands (ev): -10.4681 -10.4681 -10.0047 -10.0047 -3.7105 -3.7105 -3.5705 -3.5705 -3.0986 -3.0986 -2.9053 -2.9053 -2.8734 -2.8734 0.0681 0.0681 1.1542 1.1542 1.7162 1.7162 1.9986 1.9986 2.7741 2.7741 2.9603 2.9603 7.7249 7.7249 10.0436 10.0436 11.2983 11.2983 12.7393 12.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533-0.3190 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533-0.0812 ( 2648 PWs) bands (ev): -10.6098 -10.6098 -10.0296 -10.0296 -3.7519 -3.7519 -3.6585 -3.6585 -3.1597 -3.1597 -2.9357 -2.9357 -2.9074 -2.9074 0.1080 0.1080 1.9179 1.9179 2.2809 2.2809 2.5120 2.5120 2.6696 2.6696 2.8082 2.8082 7.1571 7.1571 9.7461 9.7461 11.5499 11.5499 12.3263 12.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533 0.1565 ( 2648 PWs) bands (ev): -10.5922 -10.5922 -10.0510 -10.0510 -3.7497 -3.7497 -3.6574 -3.6574 -3.1559 -3.1559 -2.9394 -2.9394 -2.9027 -2.9027 0.1449 0.1449 1.8253 1.8253 2.2183 2.2183 2.4390 2.4390 2.7732 2.7732 2.8838 2.8838 7.2334 7.2334 9.6961 9.6961 11.4578 11.4578 12.4588 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533 0.3943 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533-1.2702 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5594 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533-1.0324 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2533-0.7946 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2533-0.5568 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-0.4254 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-0.1876 ( 2639 PWs) bands (ev): -10.4324 -10.4324 -10.0447 -10.0447 -3.7147 -3.7147 -3.5777 -3.5777 -3.1032 -3.1032 -2.9065 -2.9065 -2.8718 -2.8718 0.0793 0.0793 1.3598 1.3598 1.8380 1.8380 2.0149 2.0149 2.5235 2.5235 2.7529 2.7529 7.8381 7.8381 10.5849 10.5849 11.4213 11.4213 12.7555 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660 0.0502 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660 0.2880 ( 2655 PWs) bands (ev): -10.3942 -10.3942 -10.0871 -10.0871 -3.7075 -3.7075 -3.5746 -3.5746 -3.0918 -3.0918 -2.9180 -2.9180 -2.8633 -2.8633 0.0303 0.0303 1.0963 1.0963 1.8524 1.8524 2.0087 2.0087 2.8160 2.8160 2.9343 2.9343 7.7912 7.7912 9.9382 9.9382 11.5866 11.5866 12.7209 12.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-1.3765 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-1.1387 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-0.9009 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4660-0.6632 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228 0.3190 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228 0.5568 ( 2665 PWs) bands (ev): -10.2424 -10.2424 -10.0595 -10.0595 -3.7020 -3.7020 -3.4907 -3.4907 -3.0990 -3.0990 -2.8371 -2.8371 -2.7912 -2.7912 -0.1027 -0.1027 0.7804 0.7804 1.6439 1.6439 1.7483 1.7483 2.3354 2.3354 2.7202 2.7202 7.9616 7.9616 10.5461 10.5461 12.1805 12.1805 12.7073 12.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228 0.7946 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5594 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228 1.0324 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228-0.6321 ( 2647 PWs) bands (ev): -10.1967 -10.1967 -10.1051 -10.1051 -3.6969 -3.6969 -3.4805 -3.4805 -3.0891 -3.0891 -2.8269 -2.8269 -2.7932 -2.7932 -0.2999 -0.2999 0.4857 0.4857 1.5419 1.5419 1.9576 1.9576 2.8717 2.8717 2.9590 2.9590 7.6040 7.6040 9.7841 9.7841 12.0818 12.0818 12.4978 12.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228-0.3943 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228-0.1565 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6518 12.6518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0228 0.0812 ( 2666 PWs) bands (ev): -10.0995 -10.0995 -10.0733 -10.0733 -3.6009 -3.6009 -3.4989 -3.4989 -2.9790 -2.9790 -2.8489 -2.8489 -2.7887 -2.7887 -0.1719 -0.1719 0.8352 0.8352 1.0523 1.0523 1.1132 1.1132 2.5276 2.5276 2.6163 2.6163 8.2796 8.2796 11.2390 11.2390 11.8601 11.8601 12.3795 12.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101 0.2127 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101 0.4505 ( 2658 PWs) bands (ev): -10.1557 -10.1557 -10.0703 -10.0703 -3.7019 -3.7019 -3.4548 -3.4548 -3.0964 -3.0964 -2.8186 -2.8186 -2.7152 -2.7152 -0.1599 -0.1599 0.4315 0.4315 1.4970 1.4970 1.6231 1.6231 2.4690 2.4690 2.7199 2.7199 7.8924 7.8924 10.3071 10.3071 12.1319 12.1319 12.7210 12.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101 0.6883 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101 0.9260 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101-0.7385 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101-0.5007 ( 2674 PWs) bands (ev): -10.1372 -10.1372 -10.0868 -10.0868 -3.6995 -3.6995 -3.4460 -3.4460 -3.0884 -3.0884 -2.8117 -2.8117 -2.7086 -2.7086 -0.3689 -0.3689 0.1938 0.1938 1.4438 1.4438 1.8299 1.8299 2.8967 2.8967 2.9682 2.9682 7.5003 7.5003 9.7265 9.7265 12.0033 12.0033 12.4715 12.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101-0.2629 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8101-0.0251 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974 0.1063 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974 0.3441 ( 2651 PWs) bands (ev): -10.2726 -10.2726 -10.0290 -10.0290 -3.7001 -3.7001 -3.4776 -3.4776 -3.0942 -3.0942 -2.8353 -2.8353 -2.7774 -2.7774 -0.0241 -0.0241 0.5916 0.5916 1.3601 1.3601 1.7157 1.7157 2.7288 2.7288 2.7986 2.7986 7.9265 7.9265 10.0711 10.0711 12.0445 12.0445 12.8868 12.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974 0.5819 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974 0.8197 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974-0.8448 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6518 12.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974-0.6070 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974-0.3692 ( 2657 PWs) bands (ev): -10.2614 -10.2614 -10.0401 -10.0401 -3.6981 -3.6981 -3.4736 -3.4736 -3.0901 -3.0901 -2.8323 -2.8323 -2.7766 -2.7766 -0.1304 -0.1304 0.4758 0.4758 1.5131 1.5131 1.6515 1.6515 2.8349 2.8349 2.9877 2.9877 7.7824 7.7824 9.7790 9.7790 12.0425 12.0425 12.7028 12.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5974-0.1314 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848 0.0000 ( 2654 PWs) bands (ev): -10.5225 -10.5225 -9.9978 -9.9978 -3.7154 -3.7154 -3.6036 -3.6036 -3.1043 -3.1043 -2.9403 -2.9403 -2.8762 -2.8762 0.0710 0.0710 1.4636 1.4636 1.7263 1.7263 2.2905 2.2905 2.5535 2.5535 3.0021 3.0021 7.5851 7.5851 10.4427 10.4427 10.7920 10.7920 12.5722 12.5722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848 0.2378 ( 2656 PWs) bands (ev): -10.4681 -10.4681 -10.0047 -10.0047 -3.7105 -3.7105 -3.5705 -3.5705 -3.0986 -3.0986 -2.9053 -2.9053 -2.8734 -2.8734 0.0681 0.0681 1.1542 1.1542 1.7162 1.7162 1.9986 1.9986 2.7741 2.7741 2.9603 2.9603 7.7249 7.7249 10.0436 10.0436 11.2983 11.2983 12.7393 12.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848 0.4756 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848 0.7134 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848-0.9511 ( 2666 PWs) bands (ev): -10.0995 -10.0995 -10.0733 -10.0733 -3.6009 -3.6009 -3.4989 -3.4989 -2.9790 -2.9790 -2.8489 -2.8489 -2.7887 -2.7887 -0.1719 -0.1719 0.8352 0.8352 1.0523 1.0523 1.1132 1.1132 2.5276 2.5276 2.6163 2.6163 8.2796 8.2796 11.2390 11.2390 11.8601 11.8601 12.3795 12.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848-0.7134 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848-0.4756 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3848-0.2378 ( 2656 PWs) bands (ev): -10.4681 -10.4681 -10.0047 -10.0047 -3.7105 -3.7105 -3.5705 -3.5705 -3.0986 -3.0986 -2.9053 -2.9053 -2.8734 -2.8734 0.0681 0.0681 1.1542 1.1542 1.7162 1.7162 1.9986 1.9986 2.7741 2.7741 2.9603 2.9603 7.7249 7.7249 10.0436 10.0436 11.2983 11.2983 12.7393 12.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441-0.2127 ( 2649 PWs) bands (ev): -10.4643 -10.4643 -10.0089 -10.0089 -3.7131 -3.7131 -3.5733 -3.5733 -3.1024 -3.1024 -2.9025 -2.9025 -2.8756 -2.8756 0.0869 0.0869 1.2386 1.2386 1.7349 1.7349 2.0400 2.0400 2.7180 2.7180 2.7849 2.7849 7.7739 7.7739 10.3189 10.3189 11.2876 11.2876 12.7507 12.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441 0.0251 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441 0.2629 ( 2651 PWs) bands (ev): -10.4429 -10.4429 -10.0332 -10.0332 -3.7082 -3.7082 -3.5710 -3.5710 -3.0941 -3.0941 -2.9122 -2.9122 -2.8677 -2.8677 0.0458 0.0458 1.0877 1.0877 1.8168 1.8168 1.9371 1.9371 2.8541 2.8541 2.9866 2.9866 7.7317 7.7317 9.8929 9.8929 11.4149 11.4149 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441 0.5007 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441-1.1638 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441-0.9260 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441-0.6883 ( 2672 PWs) bands (ev): -10.1884 -10.1884 -10.0392 -10.0392 -3.6383 -3.6383 -3.4901 -3.4901 -3.0041 -3.0041 -2.8776 -2.8776 -2.7734 -2.7734 -0.0648 -0.0648 0.8444 0.8444 0.9460 0.9460 1.5096 1.5096 2.1968 2.1968 2.9680 2.9680 8.2478 8.2478 10.8918 10.8918 12.0744 12.0744 12.4794 12.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3441-0.4505 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-0.3190 ( 2648 PWs) bands (ev): -10.5066 -10.5066 -10.0163 -10.0163 -3.7154 -3.7154 -3.6043 -3.6043 -3.1033 -3.1033 -2.9412 -2.9412 -2.8746 -2.8746 0.0830 0.0830 1.4616 1.4616 1.7310 1.7310 2.2856 2.2856 2.6024 2.6024 2.9295 2.9295 7.6338 7.6338 10.4146 10.4146 10.9209 10.9209 12.5588 12.5589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-0.0812 ( 2648 PWs) bands (ev): -10.6098 -10.6098 -10.0296 -10.0296 -3.7519 -3.7519 -3.6585 -3.6585 -3.1597 -3.1597 -2.9357 -2.9357 -2.9074 -2.9074 0.1080 0.1080 1.9179 1.9179 2.2809 2.2809 2.5120 2.5120 2.6696 2.6696 2.8082 2.8082 7.1571 7.1571 9.7461 9.7461 11.5499 11.5499 12.3263 12.3263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315 0.1565 ( 2648 PWs) bands (ev): -10.5922 -10.5922 -10.0510 -10.0510 -3.7497 -3.7497 -3.6574 -3.6574 -3.1559 -3.1559 -2.9394 -2.9394 -2.9027 -2.9027 0.1449 0.1449 1.8253 1.8253 2.2183 2.2183 2.4390 2.4390 2.7732 2.7732 2.8838 2.8838 7.2334 7.2334 9.6961 9.6961 11.4578 11.4578 12.4588 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315 0.3943 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-1.2702 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5594 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-1.0324 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-0.7946 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1315-0.5568 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-0.4254 ( 2651 PWs) bands (ev): -10.4429 -10.4429 -10.0332 -10.0332 -3.7082 -3.7082 -3.5710 -3.5710 -3.0941 -3.0941 -2.9122 -2.9122 -2.8677 -2.8677 0.0458 0.0458 1.0877 1.0877 1.8168 1.8168 1.9371 1.9371 2.8541 2.8541 2.9866 2.9866 7.7317 7.7317 9.8929 9.8929 11.4149 11.4149 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-0.1876 ( 2648 PWs) bands (ev): -10.5922 -10.5922 -10.0510 -10.0510 -3.7497 -3.7497 -3.6574 -3.6574 -3.1559 -3.1559 -2.9394 -2.9394 -2.9027 -2.9027 0.1449 0.1449 1.8253 1.8253 2.2183 2.2183 2.4390 2.4390 2.7732 2.7732 2.8838 2.8838 7.2334 7.2334 9.6961 9.6961 11.4578 11.4578 12.4588 12.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812 0.0502 ( 2649 PWs) bands (ev): -10.6349 -10.6349 -10.0794 -10.0794 -3.7776 -3.7776 -3.6798 -3.6798 -3.1901 -3.1901 -2.9323 -2.9323 -2.9121 -2.9121 0.2191 0.2191 2.2320 2.2320 2.3589 2.3589 2.3913 2.3913 2.8637 2.8637 2.9134 2.9134 7.0112 7.0112 9.2558 9.2558 12.0692 12.0692 12.3478 12.3478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812 0.2880 ( 2651 PWs) bands (ev): -10.5511 -10.5511 -10.1000 -10.1000 -3.7527 -3.7527 -3.6539 -3.6539 -3.1541 -3.1541 -2.9360 -2.9360 -2.9008 -2.9008 0.2445 0.2445 1.8795 1.8795 2.2170 2.2170 2.3313 2.3313 2.6189 2.6189 2.8669 2.8669 7.4531 7.4531 9.7847 9.7847 11.7797 11.7797 12.4146 12.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-1.3765 ( 2653 PWs) bands (ev): -10.3797 -10.3797 -10.1026 -10.1026 -3.7143 -3.7143 -3.5811 -3.5811 -3.1010 -3.1010 -2.9128 -2.9128 -2.8669 -2.8669 0.0495 0.0495 1.4816 1.4816 1.9176 1.9176 1.9641 1.9641 2.3433 2.3433 2.8293 2.8293 7.8803 7.8803 10.6781 10.6781 11.6354 11.6354 12.7539 12.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-1.1387 ( 2656 PWs) bands (ev): -10.2065 -10.2065 -10.0955 -10.0955 -3.7005 -3.7005 -3.4918 -3.4918 -3.0968 -3.0968 -2.8328 -2.8328 -2.7988 -2.7988 -0.2192 -0.2192 0.7408 0.7408 1.6399 1.6399 1.9536 1.9536 2.3353 2.3353 2.8136 2.8136 7.8186 7.8186 10.4484 10.4484 12.2175 12.2175 12.4364 12.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-0.9009 ( 2668 PWs) bands (ev): -10.1476 -10.1476 -10.0775 -10.0775 -3.7007 -3.7007 -3.4503 -3.4503 -3.0925 -3.0925 -2.8148 -2.8148 -2.7127 -2.7127 -0.2762 -0.2762 0.3161 0.3161 1.5028 1.5028 1.6788 1.6788 2.7181 2.7181 2.8272 2.8272 7.6917 7.6917 10.0279 10.0279 12.1149 12.1149 12.5794 12.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0812-0.6632 ( 2657 PWs) bands (ev): -10.2614 -10.2614 -10.0401 -10.0401 -3.6981 -3.6981 -3.4736 -3.4736 -3.0901 -3.0901 -2.8323 -2.8323 -2.7766 -2.7766 -0.1304 -0.1304 0.4758 0.4758 1.5131 1.5131 1.6515 1.6515 2.8349 2.8349 2.9877 2.9877 7.7824 7.7824 9.7790 9.7790 12.0425 12.0425 12.7028 12.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.5317 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2939-0.2939 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.0561 ( 2651 PWs) bands (ev): -10.5511 -10.5511 -10.1000 -10.1000 -3.7527 -3.7527 -3.6539 -3.6539 -3.1541 -3.1541 -2.9360 -2.9360 -2.9008 -2.9008 0.2445 0.2445 1.8795 1.8795 2.2170 2.2170 2.3313 2.3313 2.6189 2.6189 2.8669 2.8669 7.4531 7.4531 9.7847 9.7847 11.7797 11.7797 12.4146 12.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939 0.1816 ( 2641 PWs) bands (ev): -10.5275 -10.5275 -10.1274 -10.1274 -3.7505 -3.7505 -3.6527 -3.6527 -3.1504 -3.1504 -2.9389 -2.9389 -2.8966 -2.8966 0.2940 0.2940 1.7264 1.7264 2.1679 2.1679 2.3706 2.3706 2.6590 2.6590 2.9287 2.9287 7.5407 7.5407 9.7244 9.7244 11.6612 11.6612 12.5556 12.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-1.4829 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3640 12.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-1.2451 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1727 12.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-1.0073 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2939-0.7695 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949 0.2127 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949 0.4505 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5595 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949 0.6883 ( 2653 PWs) bands (ev): -10.3797 -10.3797 -10.1026 -10.1026 -3.7143 -3.7143 -3.5811 -3.5811 -3.1010 -3.1010 -2.9128 -2.9128 -2.8669 -2.8669 0.0495 0.0495 1.4816 1.4816 1.9176 1.9176 1.9641 1.9641 2.3433 2.3433 2.8293 2.8293 7.8803 7.8803 10.6781 10.6781 11.6354 11.6354 12.7539 12.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949 0.9260 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3640 12.3640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949-0.7385 ( 2651 PWs) bands (ev): -10.3392 -10.3392 -10.1460 -10.1460 -3.7091 -3.7091 -3.5789 -3.5789 -3.0930 -3.0930 -2.9198 -2.9198 -2.8618 -2.8618 0.0206 0.0206 1.2152 1.2152 1.8412 1.8412 2.1335 2.1335 2.5469 2.5469 2.9438 2.9438 7.8546 7.8546 10.1819 10.1819 11.7342 11.7342 12.7252 12.7252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949-0.5007 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949-0.2629 ( 2650 PWs) bands (ev): -10.1184 -10.1184 -10.1072 -10.1072 -3.6277 -3.6277 -3.5037 -3.5037 -2.9967 -2.9967 -2.8802 -2.8802 -2.7920 -2.7920 -0.3211 -0.3211 0.6095 0.6095 1.2850 1.2850 1.7896 1.7896 2.5298 2.5298 2.7357 2.7357 8.0294 8.0294 10.9583 10.9583 11.2578 11.2578 12.3367 12.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.1949-0.0251 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6518 12.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822 0.1063 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822 0.3441 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822 0.5819 ( 2656 PWs) bands (ev): -10.2065 -10.2065 -10.0955 -10.0955 -3.7005 -3.7005 -3.4918 -3.4918 -3.0968 -3.0968 -2.8328 -2.8328 -2.7988 -2.7988 -0.2192 -0.2192 0.7408 0.7408 1.6399 1.6399 1.9536 1.9536 2.3353 2.3353 2.8136 2.8136 7.8186 7.8186 10.4484 10.4484 12.2175 12.2175 12.4364 12.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822 0.8197 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1726 12.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822-0.8448 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822-0.6070 ( 2650 PWs) bands (ev): -10.1731 -10.1731 -10.1288 -10.1288 -3.6984 -3.6984 -3.4876 -3.4876 -3.0928 -3.0928 -2.8274 -2.8274 -2.8010 -2.8010 -0.2928 -0.2928 0.6121 0.6121 1.5727 1.5727 2.0296 2.0296 2.5982 2.5982 2.9060 2.9060 7.6695 7.6695 10.1102 10.1102 12.1801 12.1801 12.4234 12.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822-0.3692 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9822-0.1314 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695 0.0000 ( 2672 PWs) bands (ev): -10.1884 -10.1884 -10.0392 -10.0392 -3.6383 -3.6383 -3.4901 -3.4901 -3.0041 -3.0041 -2.8776 -2.8776 -2.7734 -2.7734 -0.0648 -0.0648 0.8444 0.8444 0.9460 0.9460 1.5096 1.5096 2.1968 2.1968 2.9680 2.9680 8.2478 8.2478 10.8918 10.8918 12.0744 12.0744 12.4794 12.4794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695 0.2378 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695 0.4756 ( 2668 PWs) bands (ev): -10.1476 -10.1476 -10.0775 -10.0775 -3.7007 -3.7007 -3.4503 -3.4503 -3.0925 -3.0925 -2.8148 -2.8148 -2.7127 -2.7127 -0.2762 -0.2762 0.3161 0.3161 1.5028 1.5028 1.6788 1.6788 2.7181 2.7181 2.8272 2.8272 7.6917 7.6917 10.0279 10.0279 12.1149 12.1149 12.5794 12.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695 0.7134 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695-0.9511 ( 2650 PWs) bands (ev): -10.1184 -10.1184 -10.1072 -10.1072 -3.6277 -3.6277 -3.5037 -3.5037 -2.9967 -2.9967 -2.8802 -2.8802 -2.7920 -2.7920 -0.3211 -0.3211 0.6095 0.6095 1.2850 1.2850 1.7896 1.7896 2.5298 2.5298 2.7357 2.7357 8.0294 8.0294 10.9583 10.9583 11.2578 11.2578 12.3367 12.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695-0.7134 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695-0.4756 ( 2668 PWs) bands (ev): -10.1476 -10.1476 -10.0775 -10.0775 -3.7007 -3.7007 -3.4503 -3.4503 -3.0925 -3.0925 -2.8148 -2.8148 -2.7127 -2.7127 -0.2762 -0.2762 0.3161 0.3161 1.5028 1.5028 1.6788 1.6788 2.7181 2.7181 2.8272 2.8272 7.6917 7.6917 10.0279 10.0279 12.1149 12.1149 12.5794 12.5794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7695-0.2378 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568-0.1063 ( 2653 PWs) bands (ev): -10.3364 -10.3364 -10.0169 -10.0169 -3.6862 -3.6862 -3.5171 -3.5171 -3.0644 -3.0644 -2.8946 -2.8946 -2.8106 -2.8106 0.0560 0.0560 0.9387 0.9387 1.2506 1.2506 1.8851 1.8851 2.3869 2.3869 2.9731 2.9731 8.0645 8.0645 10.5085 10.5085 11.6043 11.6043 12.6151 12.6151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568 0.1314 ( 2651 PWs) bands (ev): -10.3316 -10.3316 -10.0220 -10.0220 -3.6847 -3.6847 -3.5150 -3.5150 -3.0615 -3.0615 -2.8945 -2.8945 -2.8100 -2.8100 0.0137 0.0137 0.8363 0.8363 1.3396 1.3396 1.8359 1.8359 2.4934 2.4934 3.0390 3.0390 8.0118 8.0118 10.2654 10.2654 11.7255 11.7255 12.5475 12.5475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568 0.3692 ( 2657 PWs) bands (ev): -10.2614 -10.2614 -10.0401 -10.0401 -3.6981 -3.6981 -3.4736 -3.4736 -3.0901 -3.0901 -2.8323 -2.8323 -2.7766 -2.7766 -0.1304 -0.1304 0.4758 0.4758 1.5131 1.5131 1.6515 1.6515 2.8349 2.8349 2.9877 2.9877 7.7824 7.7824 9.7790 9.7790 12.0425 12.0425 12.7028 12.7028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568 0.6070 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568-1.0575 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6518 12.6519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568-0.8197 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568-0.5819 ( 2661 PWs) bands (ev): -10.1757 -10.1757 -10.0508 -10.0508 -3.6729 -3.6729 -3.4648 -3.4648 -3.0584 -3.0584 -2.8345 -2.8345 -2.7436 -2.7436 -0.1513 -0.1513 0.4816 0.4816 1.3197 1.3197 1.5377 1.5377 2.4488 2.4488 2.9198 2.9198 7.9949 7.9949 10.3869 10.3869 12.1465 12.1465 12.4013 12.4013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5568-0.3441 ( 2651 PWs) bands (ev): -10.2726 -10.2726 -10.0290 -10.0290 -3.7001 -3.7001 -3.4776 -3.4776 -3.0942 -3.0942 -2.8353 -2.8353 -2.7774 -2.7774 -0.0241 -0.0241 0.5916 0.5916 1.3601 1.3601 1.7157 1.7157 2.7288 2.7288 2.7986 2.7986 7.9265 7.9265 10.0711 10.0711 12.0445 12.0445 12.8868 12.8869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-0.3190 ( 2661 PWs) bands (ev): -10.2658 -10.2658 -10.0358 -10.0358 -3.7018 -3.7018 -3.4848 -3.4848 -3.0979 -3.0979 -2.8375 -2.8375 -2.7831 -2.7831 -0.0089 -0.0089 0.7121 0.7121 1.4075 1.4075 1.7583 1.7583 2.5281 2.5281 2.6897 2.6897 8.0049 8.0049 10.3768 10.3768 12.1061 12.1061 12.9688 12.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-0.0812 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162 0.1565 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162 0.3943 ( 2662 PWs) bands (ev): -10.2343 -10.2343 -10.0673 -10.0673 -3.6968 -3.6968 -3.4749 -3.4749 -3.0880 -3.0880 -2.8295 -2.8295 -2.7826 -2.7826 -0.2396 -0.2396 0.4320 0.4320 1.5565 1.5565 1.7796 1.7796 2.9135 2.9135 3.0354 3.0354 7.6524 7.6524 9.6573 9.6573 12.0522 12.0522 12.5548 12.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-1.2702 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4422 12.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-1.0324 ( 2670 PWs) bands (ev): -10.1004 -10.1004 -10.0707 -10.0707 -3.5972 -3.5972 -3.4978 -3.4978 -2.9722 -2.9722 -2.8405 -2.8405 -2.7994 -2.7994 -0.3169 -0.3169 0.5748 0.5748 0.9512 0.9512 1.6168 1.6168 2.6098 2.6098 2.7170 2.7170 8.0760 8.0760 10.9069 10.9069 11.3075 11.3075 12.8218 12.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-0.7946 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5162-0.5568 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-0.4254 ( 2657 PWs) bands (ev): -10.3191 -10.3191 -10.0350 -10.0350 -3.6861 -3.6861 -3.5232 -3.5232 -3.0657 -3.0657 -2.8971 -2.8971 -2.8134 -2.8134 0.0066 0.0066 1.0667 1.0667 1.2570 1.2570 1.9409 1.9409 2.3921 2.3921 2.8216 2.8216 8.0715 8.0715 10.8235 10.8235 11.5622 11.5622 12.4456 12.4456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-0.1876 ( 2639 PWs) bands (ev): -10.4324 -10.4324 -10.0447 -10.0447 -3.7147 -3.7147 -3.5777 -3.5777 -3.1032 -3.1032 -2.9065 -2.9065 -2.8718 -2.8718 0.0793 0.0793 1.3598 1.3598 1.8380 1.8380 2.0149 2.0149 2.5235 2.5235 2.7529 2.7529 7.8381 7.8381 10.5849 10.5849 11.4213 11.4213 12.7555 12.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035 0.0502 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035 0.2880 ( 2655 PWs) bands (ev): -10.3942 -10.3942 -10.0871 -10.0871 -3.7075 -3.7075 -3.5746 -3.5746 -3.0918 -3.0918 -2.9180 -2.9180 -2.8633 -2.8633 0.0303 0.0303 1.0963 1.0963 1.8524 1.8524 2.0087 2.0087 2.8160 2.8160 2.9343 2.9343 7.7912 7.7912 9.9382 9.9382 11.5866 11.5866 12.7209 12.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-1.3765 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-1.1387 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-0.9009 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4896 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3035-0.6632 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-0.5317 ( 2660 PWs) bands (ev): -10.3056 -10.3056 -10.0492 -10.0492 -3.6827 -3.6827 -3.5181 -3.5181 -3.0588 -3.0588 -2.8970 -2.8970 -2.8122 -2.8122 -0.0790 -0.0790 0.7966 0.7966 1.4433 1.4433 1.8748 1.8748 2.6388 2.6388 2.9729 2.9729 7.9454 7.9454 10.1776 10.1776 11.9050 11.9050 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-0.2939 ( 2646 PWs) bands (ev): -10.4623 -10.4623 -10.0670 -10.0670 -3.7155 -3.7155 -3.6061 -3.6061 -3.1011 -3.1011 -2.9431 -2.9431 -2.8711 -2.8711 0.1088 0.1088 1.4833 1.4833 1.7347 1.7347 2.3087 2.3087 2.6193 2.6193 2.8078 2.8078 7.7513 7.7513 10.4186 10.4186 11.1823 11.1823 12.4957 12.4957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-0.0561 ( 2651 PWs) bands (ev): -10.5511 -10.5511 -10.1000 -10.1000 -3.7527 -3.7527 -3.6539 -3.6539 -3.1541 -3.1541 -2.9360 -2.9360 -2.9008 -2.9008 0.2445 0.2445 1.8795 1.8795 2.2170 2.2170 2.3313 2.3313 2.6189 2.6189 2.8669 2.8669 7.4531 7.4531 9.7847 9.7847 11.7797 11.7797 12.4146 12.4146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908 0.1816 ( 2641 PWs) bands (ev): -10.5275 -10.5275 -10.1274 -10.1274 -3.7505 -3.7505 -3.6527 -3.6527 -3.1504 -3.1504 -2.9389 -2.9389 -2.8966 -2.8966 0.2940 0.2940 1.7264 1.7264 2.1679 2.1679 2.3706 2.3706 2.6590 2.6590 2.9287 2.9287 7.5407 7.5407 9.7244 9.7244 11.6612 11.6612 12.5556 12.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-1.4829 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3640 12.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-1.2451 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1726 12.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-1.0073 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0908-0.7695 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-0.6381 ( 2662 PWs) bands (ev): -10.2343 -10.2343 -10.0673 -10.0673 -3.6968 -3.6968 -3.4749 -3.4749 -3.0880 -3.0880 -2.8295 -2.8295 -2.7826 -2.7826 -0.2396 -0.2396 0.4320 0.4320 1.5565 1.5565 1.7796 1.7796 2.9135 2.9135 3.0354 3.0354 7.6524 7.6524 9.6573 9.6573 12.0522 12.0522 12.5548 12.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-0.4003 ( 2655 PWs) bands (ev): -10.3942 -10.3942 -10.0871 -10.0871 -3.7075 -3.7075 -3.5746 -3.5746 -3.0918 -3.0918 -2.9180 -2.9180 -2.8633 -2.8633 0.0303 0.0303 1.0963 1.0963 1.8524 1.8524 2.0087 2.0087 2.8160 2.8160 2.9343 2.9343 7.7912 7.7912 9.9382 9.9382 11.5866 11.5866 12.7209 12.7209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-0.1625 ( 2641 PWs) bands (ev): -10.5275 -10.5275 -10.1274 -10.1274 -3.7505 -3.7505 -3.6527 -3.6527 -3.1504 -3.1504 -2.9389 -2.9389 -2.8966 -2.8966 0.2940 0.2940 1.7264 1.7264 2.1679 2.1679 2.3706 2.3706 2.6590 2.6590 2.9287 2.9287 7.5407 7.5407 9.7244 9.7244 11.6612 11.6612 12.5556 12.5556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218 0.0753 ( 2682 PWs) bands (ev): -10.5643 -10.5643 -10.1636 -10.1636 -3.7772 -3.7772 -3.6731 -3.6731 -3.1822 -3.1822 -2.9318 -2.9318 -2.9055 -2.9055 0.4484 0.4484 1.8776 1.8776 2.2557 2.2557 2.3469 2.3469 2.9044 2.9044 2.9536 2.9536 7.4061 7.4061 9.2661 9.2661 12.1812 12.1812 12.4724 12.4724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-1.5892 ( 2661 PWs) bands (ev): -10.4861 -10.4861 -10.1742 -10.1742 -3.7526 -3.7526 -3.6507 -3.6507 -3.1494 -3.1494 -2.9368 -2.9368 -2.8952 -2.8952 0.3775 0.3775 1.8212 1.8212 2.0925 2.0925 2.1885 2.1885 2.6662 2.6662 2.9198 2.9198 7.6949 7.6949 9.7909 9.7909 11.9218 11.9218 12.5255 12.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-1.3514 ( 2648 PWs) bands (ev): -10.3295 -10.3295 -10.1561 -10.1561 -3.7119 -3.7119 -3.5815 -3.5815 -3.0968 -3.0968 -2.9177 -2.9177 -2.8632 -2.8632 0.0251 0.0251 1.3994 1.3994 1.8694 1.8694 2.1196 2.1196 2.3212 2.3212 2.9053 2.9053 7.8864 7.8864 10.5059 10.5059 11.7554 11.7554 12.7338 12.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-1.1136 ( 2650 PWs) bands (ev): -10.1731 -10.1731 -10.1288 -10.1288 -3.6984 -3.6984 -3.4876 -3.4876 -3.0928 -3.0928 -2.8274 -2.8274 -2.8010 -2.8010 -0.2928 -0.2928 0.6121 0.6121 1.5727 1.5727 2.0296 2.0296 2.5982 2.5982 2.9060 2.9060 7.6695 7.6695 10.1102 10.1102 12.1801 12.1801 12.4234 12.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218-0.8758 ( 2674 PWs) bands (ev): -10.1372 -10.1372 -10.0868 -10.0868 -3.6995 -3.6995 -3.4460 -3.4460 -3.0884 -3.0884 -2.8117 -2.8117 -2.7086 -2.7086 -0.3689 -0.3689 0.1938 0.1938 1.4438 1.4438 1.8299 1.8299 2.8967 2.8967 2.9682 2.9682 7.5003 7.5003 9.7265 9.7265 12.0033 12.0033 12.4715 12.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669 0.1063 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4422 12.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669 0.3441 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669 0.5819 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3640 12.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669 0.8197 ( 2661 PWs) bands (ev): -10.4861 -10.4861 -10.1742 -10.1742 -3.7526 -3.7526 -3.6507 -3.6507 -3.1494 -3.1494 -2.9368 -2.9368 -2.8952 -2.8952 0.3775 0.3775 1.8212 1.8212 2.0925 2.0925 2.1885 2.1885 2.6662 2.6662 2.9198 2.9198 7.6949 7.6949 9.7909 9.7909 11.9218 11.9218 12.5255 12.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669-0.8448 ( 2651 PWs) bands (ev): -10.4719 -10.4719 -10.1901 -10.1901 -3.7517 -3.7517 -3.6501 -3.6501 -3.1478 -3.1478 -2.9379 -2.9379 -2.8935 -2.8935 0.4044 0.4044 1.7137 1.7137 2.1323 2.1323 2.1979 2.1979 2.6698 2.6698 2.9431 2.9431 7.7358 7.7358 9.7616 9.7616 11.8604 11.8604 12.5854 12.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669-0.6070 ( 2640 PWs) bands (ev): -10.3663 -10.3663 -10.1721 -10.1721 -3.7156 -3.7156 -3.6083 -3.6083 -3.0981 -3.0981 -2.9453 -2.9453 -2.8669 -2.8669 0.1368 0.1368 1.5245 1.5245 1.9404 1.9404 2.1022 2.1022 2.4586 2.4586 2.8628 2.8628 7.9180 7.9180 10.5284 10.5284 11.5031 11.5031 12.2891 12.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669-0.3692 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.3669-0.1314 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543 0.0000 ( 2670 PWs) bands (ev): -10.1004 -10.1004 -10.0707 -10.0707 -3.5972 -3.5972 -3.4978 -3.4978 -2.9722 -2.9722 -2.8405 -2.8405 -2.7994 -2.7994 -0.3169 -0.3169 0.5748 0.5748 0.9512 0.9512 1.6168 1.6168 2.6098 2.6098 2.7170 2.7170 8.0760 8.0760 10.9069 10.9069 11.3075 11.3075 12.8218 12.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543 0.2378 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543 0.4756 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1727 12.1728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543 0.7134 ( 2648 PWs) bands (ev): -10.3295 -10.3295 -10.1561 -10.1561 -3.7119 -3.7119 -3.5815 -3.5815 -3.0968 -3.0968 -2.9177 -2.9177 -2.8632 -2.8632 0.0251 0.0251 1.3994 1.3994 1.8694 1.8694 2.1196 2.1196 2.3212 2.3212 2.9053 2.9053 7.8864 7.8864 10.5059 10.5059 11.7554 11.7554 12.7338 12.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543-0.9511 ( 2640 PWs) bands (ev): -10.3663 -10.3663 -10.1721 -10.1721 -3.7156 -3.7156 -3.6083 -3.6083 -3.0981 -3.0981 -2.9453 -2.9453 -2.8669 -2.8669 0.1368 0.1368 1.5245 1.5245 1.9404 1.9404 2.1022 2.1022 2.4586 2.4586 2.8628 2.8628 7.9180 7.9180 10.5284 10.5284 11.5031 11.5031 12.2891 12.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543-0.7134 ( 2648 PWs) bands (ev): -10.3295 -10.3295 -10.1561 -10.1561 -3.7119 -3.7119 -3.5815 -3.5815 -3.0968 -3.0968 -2.9177 -2.9177 -2.8632 -2.8632 0.0251 0.0251 1.3994 1.3994 1.8694 1.8694 2.1196 2.1196 2.3212 2.3212 2.9053 2.9053 7.8864 7.8864 10.5059 10.5059 11.7554 11.7554 12.7338 12.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543-0.4756 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1726 12.1727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.1543-0.2378 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416-0.1063 ( 2673 PWs) bands (ev): -10.0996 -10.0996 -10.0729 -10.0729 -3.6005 -3.6005 -3.4988 -3.4988 -2.9780 -2.9780 -2.8476 -2.8476 -2.7903 -2.7903 -0.1974 -0.1974 0.7512 0.7512 1.0664 1.0664 1.2184 1.2184 2.4317 2.4317 2.7294 2.7294 8.2509 8.2509 11.1115 11.1115 11.8543 11.8543 12.4027 12.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416 0.1314 ( 2665 PWs) bands (ev): -10.1000 -10.1000 -10.0720 -10.0720 -3.5991 -3.5991 -3.4982 -3.4982 -2.9755 -2.9755 -2.8446 -2.8446 -2.7941 -2.7941 -0.2515 -0.2515 0.6332 0.6332 1.0935 1.0935 1.3606 1.3606 2.4288 2.4288 2.7994 2.7994 8.1806 8.1806 10.9383 10.9383 11.6945 11.6945 12.4895 12.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416 0.3692 ( 2655 PWs) bands (ev): -10.1240 -10.1240 -10.1011 -10.1011 -3.6701 -3.6701 -3.4712 -3.4712 -3.0578 -3.0578 -2.8310 -2.8310 -2.7592 -2.7592 -0.3230 -0.3230 0.4633 0.4633 1.3684 1.3684 1.8282 1.8282 2.5514 2.5514 2.8317 2.8317 7.8250 7.8250 10.3953 10.3953 11.8597 11.8597 12.2312 12.2312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416 0.6070 ( 2650 PWs) bands (ev): -10.1731 -10.1731 -10.1288 -10.1288 -3.6984 -3.6984 -3.4876 -3.4876 -3.0928 -3.0928 -2.8274 -2.8274 -2.8010 -2.8010 -0.2928 -0.2928 0.6121 0.6121 1.5727 1.5727 2.0296 2.0296 2.5982 2.5982 2.9060 2.9060 7.6695 7.6695 10.1102 10.1102 12.1801 12.1801 12.4234 12.4234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416-1.0575 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416-0.8197 ( 2648 PWs) bands (ev): -10.2379 -10.2379 -10.1188 -10.1188 -3.6822 -3.6822 -3.5328 -3.5328 -3.0619 -3.0619 -2.9025 -2.9025 -2.8189 -2.8189 -0.1684 -0.1684 0.9678 0.9678 1.6121 1.6121 2.1038 2.1038 2.3458 2.3458 2.7784 2.7784 7.9511 7.9511 10.8915 10.8915 11.6291 11.6291 12.1726 12.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416-0.5819 ( 2656 PWs) bands (ev): -10.2065 -10.2065 -10.0955 -10.0955 -3.7005 -3.7005 -3.4918 -3.4918 -3.0968 -3.0968 -2.8328 -2.8328 -2.7988 -2.7988 -0.2192 -0.2192 0.7408 0.7408 1.6399 1.6399 1.9536 1.9536 2.3353 2.3353 2.8136 2.8136 7.8186 7.8186 10.4484 10.4484 12.2175 12.2175 12.4364 12.4364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.9416-0.3441 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289-0.2127 ( 2656 PWs) bands (ev): -10.1753 -10.1753 -10.0517 -10.0517 -3.6737 -3.6737 -3.4694 -3.4694 -3.0616 -3.0616 -2.8371 -2.8371 -2.7466 -2.7466 -0.0839 -0.0839 0.6028 0.6028 1.2552 1.2552 1.5266 1.5266 2.3890 2.3890 2.7603 2.7603 8.1119 8.1119 10.6797 10.6797 12.0856 12.0856 12.5869 12.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289 0.0251 ( 2667 PWs) bands (ev): -10.1827 -10.1827 -10.0447 -10.0447 -3.6368 -3.6368 -3.4920 -3.4920 -3.0031 -3.0031 -2.8781 -2.8781 -2.7759 -2.7759 -0.1081 -0.1081 0.7956 0.7956 0.9953 0.9953 1.5510 1.5510 2.2867 2.2867 2.9099 2.9099 8.2173 8.2173 10.9282 10.9282 11.9572 11.9572 12.3974 12.3975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289 0.2629 ( 2656 PWs) bands (ev): -10.1665 -10.1665 -10.0592 -10.0592 -3.6713 -3.6713 -3.4621 -3.4621 -3.0550 -3.0550 -2.8315 -2.8315 -2.7439 -2.7439 -0.2585 -0.2585 0.3694 0.3694 1.3184 1.3184 1.6845 1.6845 2.6022 2.6022 2.9962 2.9962 7.8338 7.8338 10.1261 10.1261 12.0470 12.0470 12.3286 12.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289 0.5007 ( 2674 PWs) bands (ev): -10.1372 -10.1372 -10.0868 -10.0868 -3.6995 -3.6995 -3.4460 -3.4460 -3.0884 -3.0884 -2.8117 -2.8117 -2.7086 -2.7086 -0.3689 -0.3689 0.1938 0.1938 1.4438 1.4438 1.8299 1.8299 2.8967 2.8967 2.9682 2.9682 7.5003 7.5003 9.7265 9.7265 12.0033 12.0033 12.4715 12.4715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289-1.1638 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289-0.9260 ( 2655 PWs) bands (ev): -10.1420 -10.1420 -10.0839 -10.0839 -3.6294 -3.6294 -3.5016 -3.5016 -2.9980 -2.9980 -2.8800 -2.8800 -2.7891 -2.7891 -0.2886 -0.2886 0.6406 0.6406 1.2104 1.2104 1.7719 1.7719 2.5577 2.5577 2.6999 2.6999 8.0628 8.0628 11.0123 11.0123 11.3036 11.3036 12.3730 12.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289-0.6883 ( 2662 PWs) bands (ev): -10.1470 -10.1470 -10.0790 -10.0790 -3.6718 -3.6718 -3.4740 -3.4740 -3.0613 -3.0613 -2.8350 -2.8350 -2.7573 -2.7573 -0.2254 -0.2254 0.5784 0.5784 1.3943 1.3943 1.6554 1.6554 2.4611 2.4611 2.6983 2.6983 7.9934 7.9934 10.7090 10.7090 11.9787 11.9787 12.2193 12.2193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7289-0.4505 ( 2658 PWs) bands (ev): -10.1557 -10.1557 -10.0703 -10.0703 -3.7019 -3.7019 -3.4548 -3.4548 -3.0964 -3.0964 -2.8186 -2.8186 -2.7152 -2.7152 -0.1599 -0.1599 0.4315 0.4315 1.4970 1.4970 1.6231 1.6231 2.4690 2.4690 2.7199 2.7199 7.8924 7.8924 10.3071 10.3071 12.1319 12.1319 12.7210 12.7210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6883 0.4254 ( 2668 PWs) bands (ev): -10.1587 -10.1587 -10.0678 -10.0678 -3.7025 -3.7025 -3.4569 -3.4569 -3.0981 -3.0981 -2.8204 -2.8204 -2.7159 -2.7159 -0.1001 -0.1001 0.4693 0.4693 1.4653 1.4653 1.6495 1.6495 2.3497 2.3497 2.6726 2.6726 7.9796 7.9796 10.4028 10.4028 12.1559 12.1559 12.8376 13.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6883 0.6632 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6883 0.9009 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6883 1.1387 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4422 12.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6883-0.5258 ( 2658 PWs) bands (ev): -10.1315 -10.1315 -10.0921 -10.0921 -3.6989 -3.6989 -3.4441 -3.4441 -3.0867 -3.0867 -2.8104 -2.8104 -2.7062 -2.7062 -0.4025 -0.4025 0.1438 0.1438 1.4191 1.4191 1.8974 1.8974 2.9395 2.9395 3.0513 3.0513 7.4227 7.4227 9.6008 9.6008 11.9396 11.9396 12.4016 12.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010 0.3190 ( 2664 PWs) bands (ev): -10.1652 -10.1652 -10.0616 -10.0616 -3.6733 -3.6733 -3.4733 -3.4733 -3.0629 -3.0629 -2.8376 -2.8376 -2.7519 -2.7519 -0.1190 -0.1190 0.6425 0.6425 1.3163 1.3163 1.5424 1.5424 2.4491 2.4491 2.6206 2.6206 8.1135 8.1135 10.8276 10.8276 12.0868 12.0868 12.3899 12.3899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010 0.5568 ( 2665 PWs) bands (ev): -10.2424 -10.2424 -10.0595 -10.0595 -3.7020 -3.7020 -3.4907 -3.4907 -3.0990 -3.0990 -2.8371 -2.8371 -2.7912 -2.7912 -0.1027 -0.1027 0.7804 0.7804 1.6439 1.6439 1.7483 1.7483 2.3354 2.3354 2.7202 2.7202 7.9616 7.9616 10.5461 10.5461 12.1805 12.1805 12.7073 12.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010 0.7946 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5594 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010 1.0324 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010-0.6321 ( 2647 PWs) bands (ev): -10.1967 -10.1967 -10.1051 -10.1051 -3.6969 -3.6969 -3.4805 -3.4805 -3.0891 -3.0891 -2.8269 -2.8269 -2.7932 -2.7932 -0.2999 -0.2999 0.4857 0.4857 1.5419 1.5419 1.9576 1.9576 2.8717 2.8717 2.9590 2.9590 7.6040 7.6040 9.7841 9.7841 12.0818 12.0818 12.4978 12.4978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010-0.3943 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010-0.1565 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6518 12.6521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9010 0.0812 ( 2666 PWs) bands (ev): -10.0995 -10.0995 -10.0733 -10.0733 -3.6009 -3.6009 -3.4989 -3.4989 -2.9790 -2.9790 -2.8489 -2.8489 -2.7887 -2.7887 -0.1719 -0.1719 0.8352 0.8352 1.0523 1.0523 1.1132 1.1132 2.5276 2.5276 2.6163 2.6163 8.2796 8.2796 11.2390 11.2390 11.8601 11.8601 12.3795 12.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136 0.2127 ( 2658 PWs) bands (ev): -10.1662 -10.1662 -10.0604 -10.0604 -3.6332 -3.6332 -3.4967 -3.4967 -3.0006 -3.0006 -2.8791 -2.8791 -2.7822 -2.7822 -0.2037 -0.2037 0.7169 0.7169 1.0827 1.0827 1.6728 1.6728 2.4672 2.4672 2.7722 2.7722 8.1415 8.1415 11.0023 11.0023 11.5813 11.5813 12.4060 12.4061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136 0.4505 ( 2658 PWs) bands (ev): -10.2830 -10.2830 -10.0725 -10.0725 -3.6845 -3.6845 -3.5297 -3.5297 -3.0647 -3.0647 -2.9003 -2.9003 -2.8168 -2.8168 -0.0902 -0.0902 1.0564 1.0564 1.4386 1.4386 2.0138 2.0138 2.4021 2.4021 2.7258 2.7258 8.0243 8.0243 11.0423 11.0423 11.5594 11.5594 12.1964 12.1964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136 0.6883 ( 2653 PWs) bands (ev): -10.3797 -10.3797 -10.1026 -10.1026 -3.7143 -3.7143 -3.5811 -3.5811 -3.1010 -3.1010 -2.9128 -2.9128 -2.8669 -2.8669 0.0495 0.0495 1.4816 1.4816 1.9176 1.9176 1.9641 1.9641 2.3433 2.3433 2.8293 2.8293 7.8803 7.8803 10.6781 10.6781 11.6354 11.6354 12.7539 12.7539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136 0.9260 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3641 12.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136-0.7385 ( 2651 PWs) bands (ev): -10.3392 -10.3392 -10.1460 -10.1460 -3.7091 -3.7091 -3.5789 -3.5789 -3.0930 -3.0930 -2.9198 -2.9198 -2.8618 -2.8618 0.0206 0.0206 1.2152 1.2152 1.8412 1.8412 2.1335 2.1335 2.5469 2.5469 2.9438 2.9438 7.8546 7.8546 10.1819 10.1819 11.7342 11.7342 12.7252 12.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136-0.5007 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136-0.2629 ( 2650 PWs) bands (ev): -10.1184 -10.1184 -10.1072 -10.1072 -3.6277 -3.6277 -3.5037 -3.5037 -2.9967 -2.9967 -2.8802 -2.8802 -2.7920 -2.7920 -0.3211 -0.3211 0.6095 0.6095 1.2850 1.2850 1.7896 1.7896 2.5298 2.5298 2.7357 2.7357 8.0294 8.0294 10.9583 10.9583 11.2578 11.2578 12.3367 12.3367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1136-0.0251 ( 2663 PWs) bands (ev): -10.1003 -10.1003 -10.0711 -10.0711 -3.5977 -3.5977 -3.4979 -3.4979 -2.9731 -2.9731 -2.8416 -2.8416 -2.7979 -2.7979 -0.2987 -0.2987 0.5799 0.5799 1.0097 1.0097 1.5335 1.5335 2.5308 2.5308 2.7717 2.7717 8.1076 8.1076 10.8844 10.8844 11.4439 11.4439 12.6519 12.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263 0.1063 ( 2662 PWs) bands (ev): -10.1491 -10.1491 -10.0757 -10.0757 -3.6700 -3.6700 -3.4629 -3.4629 -3.0535 -3.0535 -2.8294 -2.8294 -2.7485 -2.7485 -0.3410 -0.3410 0.3265 0.3265 1.2896 1.2896 1.8579 1.8579 2.7294 2.7294 2.9655 2.9655 7.7167 7.7167 10.0240 10.0240 11.8255 11.8255 12.4422 12.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263 0.3441 ( 2650 PWs) bands (ev): -10.2637 -10.2637 -10.0924 -10.0924 -3.6809 -3.6809 -3.5245 -3.5245 -3.0576 -3.0576 -2.9003 -2.9003 -2.8157 -2.8157 -0.1599 -0.1599 0.8155 0.8155 1.5208 1.5208 2.0043 2.0043 2.6938 2.6938 2.8348 2.8348 7.8993 7.8993 10.2757 10.2757 11.9810 11.9810 12.1626 12.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263 0.5819 ( 2652 PWs) bands (ev): -10.4024 -10.4024 -10.1334 -10.1334 -3.7156 -3.7156 -3.6078 -3.6078 -3.0991 -3.0991 -2.9448 -2.9448 -2.8681 -2.8681 0.1297 0.1297 1.5180 1.5180 1.8017 1.8017 2.2748 2.2748 2.4725 2.4725 2.8388 2.8388 7.8690 7.8690 10.4829 10.4829 11.4181 11.4181 12.3641 12.3641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263 0.8197 ( 2661 PWs) bands (ev): -10.4861 -10.4861 -10.1742 -10.1742 -3.7526 -3.7526 -3.6507 -3.6507 -3.1494 -3.1494 -2.9368 -2.9368 -2.8952 -2.8952 0.3775 0.3775 1.8212 1.8212 2.0925 2.0925 2.1885 2.1885 2.6662 2.6662 2.9198 2.9198 7.6949 7.6949 9.7909 9.7909 11.9218 11.9218 12.5255 12.5255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263-0.8448 ( 2651 PWs) bands (ev): -10.4719 -10.4719 -10.1901 -10.1901 -3.7517 -3.7517 -3.6501 -3.6501 -3.1478 -3.1478 -2.9379 -2.9379 -2.8935 -2.8935 0.4044 0.4044 1.7137 1.7137 2.1323 2.1323 2.1979 2.1979 2.6698 2.6698 2.9431 2.9431 7.7358 7.7358 9.7616 9.7616 11.8604 11.8604 12.5854 12.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263-0.6070 ( 2640 PWs) bands (ev): -10.3663 -10.3663 -10.1721 -10.1721 -3.7156 -3.7156 -3.6083 -3.6083 -3.0981 -3.0981 -2.9453 -2.9453 -2.8669 -2.8669 0.1368 0.1368 1.5245 1.5245 1.9404 1.9404 2.1022 2.1022 2.4586 2.4586 2.8628 2.8628 7.9180 7.9180 10.5284 10.5284 11.5031 11.5031 12.2891 12.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263-0.3692 ( 2646 PWs) bands (ev): -10.2232 -10.2232 -10.1338 -10.1338 -3.6807 -3.6807 -3.5306 -3.5306 -3.0589 -3.0589 -2.9026 -2.9026 -2.8185 -2.8185 -0.1940 -0.1940 0.8783 0.8783 1.6043 1.6043 2.1096 2.1096 2.4841 2.4841 2.8247 2.8247 7.8997 7.8997 10.5429 10.5429 11.7907 11.7907 12.2267 12.2267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.3263-0.1314 ( 2656 PWs) bands (ev): -10.1268 -10.1268 -10.0978 -10.0978 -3.6694 -3.6694 -3.4666 -3.4666 -3.0545 -3.0545 -2.8289 -2.8289 -2.7553 -2.7553 -0.3658 -0.3658 0.3645 0.3645 1.3100 1.3100 1.9168 1.9168 2.7016 2.7016 2.9047 2.9047 7.7110 7.7110 10.1236 10.1236 11.7670 11.7670 12.3900 12.3900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1624 0.8508 ( 2658 PWs) bands (ev): -10.1315 -10.1315 -10.0921 -10.0921 -3.6989 -3.6989 -3.4441 -3.4441 -3.0867 -3.0867 -2.8104 -2.8104 -2.7062 -2.7062 -0.4025 -0.4025 0.1438 0.1438 1.4191 1.4191 1.8974 1.8974 2.9395 2.9395 3.0513 3.0513 7.4227 7.4227 9.6008 9.6008 11.9396 11.9396 12.4016 12.4016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1624 1.0885 ( 2647 PWs) bands (ev): -10.1967 -10.1967 -10.1051 -10.1051 -3.6969 -3.6969 -3.4805 -3.4805 -3.0891 -3.0891 -2.8269 -2.8269 -2.7932 -2.7932 -0.2999 -0.2999 0.4857 0.4857 1.5419 1.5419 1.9576 1.9576 2.8717 2.8717 2.9590 2.9590 7.6040 7.6040 9.7841 9.7841 12.0818 12.0818 12.4978 12.4978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1624 1.3263 ( 2651 PWs) bands (ev): -10.3392 -10.3392 -10.1460 -10.1460 -3.7091 -3.7091 -3.5789 -3.5789 -3.0930 -3.0930 -2.9198 -2.9198 -2.8618 -2.8618 0.0206 0.0206 1.2152 1.2152 1.8412 1.8412 2.1335 2.1335 2.5469 2.5469 2.9438 2.9438 7.8546 7.8546 10.1819 10.1819 11.7342 11.7342 12.7252 12.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1624 1.5641 ( 2651 PWs) bands (ev): -10.4719 -10.4719 -10.1901 -10.1901 -3.7517 -3.7517 -3.6501 -3.6501 -3.1478 -3.1478 -2.9379 -2.9379 -2.8935 -2.8935 0.4044 0.4044 1.7137 1.7137 2.1323 2.1323 2.1979 2.1979 2.6698 2.6698 2.9431 2.9431 7.7358 7.7358 9.7616 9.7616 11.8604 11.8604 12.5854 12.5854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1624-0.1004 ( 2658 PWs) bands (ev): -10.5245 -10.5245 -10.2089 -10.2089 -3.7767 -3.7767 -3.6700 -3.6700 -3.1788 -3.1788 -2.9313 -2.9313 -2.9024 -2.9024 0.5857 0.5857 1.6742 1.6742 2.2355 2.2355 2.3301 2.3301 2.9198 2.9198 2.9687 2.9687 7.5777 7.5777 9.2597 9.2597 12.2313 12.2313 12.5290 12.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1580 ev ! total energy = -169.80938423 Ry Harris-Foulkes estimate = -169.80938423 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.22328013 Ry hartree contribution = 46.37642897 Ry xc contribution = -44.61346518 Ry ewald contribution = -110.34906789 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdCl2.save init_run : 7.36s CPU 7.79s WALL ( 1 calls) electrons : 258.81s CPU 271.21s WALL ( 1 calls) Called by init_run: wfcinit : 6.56s CPU 6.75s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 213.00s CPU 223.00s WALL ( 10 calls) sum_band : 44.44s CPU 45.37s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.17s CPU 0.17s WALL ( 10 calls) newd : 1.11s CPU 1.81s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.45s WALL ( 5460 calls) cegterg : 207.22s CPU 209.50s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 8.11s CPU 8.17s WALL ( 2600 calls) addusdens : 0.88s CPU 1.46s WALL ( 10 calls) Called by *egterg: h_psi : 163.60s CPU 165.52s WALL ( 11372 calls) s_psi : 3.94s CPU 3.97s WALL ( 11372 calls) g_psi : 0.16s CPU 0.15s WALL ( 8512 calls) cdiaghg : 36.40s CPU 36.48s WALL ( 10852 calls) cegterg:over : 2.97s CPU 3.05s WALL ( 8512 calls) cegterg:upda : 2.41s CPU 2.50s WALL ( 8512 calls) cegterg:last : 0.86s CPU 0.89s WALL ( 2600 calls) cdiaghg:chol : 2.04s CPU 2.16s WALL ( 10852 calls) cdiaghg:inve : 0.82s CPU 0.85s WALL ( 10852 calls) cdiaghg:para : 2.24s CPU 2.26s WALL ( 21704 calls) Called by h_psi: h_psi:vloc : 153.83s CPU 155.63s WALL ( 11372 calls) h_psi:vnl : 9.60s CPU 9.69s WALL ( 11372 calls) add_vuspsi : 5.08s CPU 5.08s WALL ( 11372 calls) General routines calbec : 5.95s CPU 6.05s WALL ( 13972 calls) fft : 0.34s CPU 0.36s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 160.62s CPU 162.15s WALL ( 1182800 calls) interpolate : 0.11s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 43.54s CPU 43.95s WALL ( 1183184 calls) PWSCF : 4m33.95s CPU 5m 6.48s WALL This run was terminated on: 16:48:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=