Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:35 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 39 30 10 750 507 93 Max 40 31 11 754 519 94 Sum 1435 1111 363 27061 18461 3381 bravais-lattice index = 14 lattice parameter (alat) = 11.7159 a.u. unit-cell volume = 437.5824 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 11.715946 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.833376 celldm(5)= 0.833376 celldm(6)= 0.833376 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.833376 0.552706 0.000000 ) a(3) = ( 0.833376 0.251237 0.492304 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.507812 -0.923328 ) b(2) = ( 0.000000 1.809281 -0.923328 ) b(3) = ( 0.000000 0.000000 2.031263 ) PseudoPot. # 1 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 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 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 0.2539079), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5078159), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7617238), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0156317), wk = 0.0019531 k( 6) = ( 0.0000000 0.2261601 -0.1154160), wk = 0.0039062 k( 7) = ( 0.0000000 0.2261601 0.1384920), wk = 0.0039062 k( 8) = ( 0.0000000 0.2261601 0.3923999), wk = 0.0039062 k( 9) = ( 0.0000000 0.2261601 0.6463078), wk = 0.0039062 k( 10) = ( 0.0000000 0.2261601 -1.1310477), wk = 0.0039062 k( 11) = ( 0.0000000 0.2261601 -0.8771398), wk = 0.0039062 k( 12) = ( 0.0000000 0.2261601 -0.6232318), wk = 0.0039062 k( 13) = ( 0.0000000 0.2261601 -0.3693239), wk = 0.0039062 k( 14) = ( 0.0000000 0.4523202 -0.2308319), wk = 0.0039062 k( 15) = ( 0.0000000 0.4523202 0.0230760), wk = 0.0039062 k( 16) = ( 0.0000000 0.4523202 0.2769840), wk = 0.0039062 k( 17) = ( 0.0000000 0.4523202 0.5308919), wk = 0.0039062 k( 18) = ( 0.0000000 0.4523202 -1.2464636), wk = 0.0039062 k( 19) = ( 0.0000000 0.4523202 -0.9925557), wk = 0.0039062 k( 20) = ( 0.0000000 0.4523202 -0.7386478), wk = 0.0039062 k( 21) = ( 0.0000000 0.4523202 -0.4847398), wk = 0.0039062 k( 22) = ( 0.0000000 0.6784803 -0.3462479), wk = 0.0039062 k( 23) = ( 0.0000000 0.6784803 -0.0923399), wk = 0.0039062 k( 24) = ( 0.0000000 0.6784803 0.1615680), wk = 0.0039062 k( 25) = ( 0.0000000 0.6784803 0.4154759), wk = 0.0039062 k( 26) = ( 0.0000000 0.6784803 -1.3618796), wk = 0.0039062 k( 27) = ( 0.0000000 0.6784803 -1.1079717), wk = 0.0039062 k( 28) = ( 0.0000000 0.6784803 -0.8540637), wk = 0.0039062 k( 29) = ( 0.0000000 0.6784803 -0.6001558), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9046404 0.4616638), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9046404 0.7155717), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9046404 0.9694797), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9046404 1.2233876), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9046404 -0.5539679), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1884765 -0.1154160), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1884765 0.1384920), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1884765 0.3923999), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1884765 0.6463078), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1884765 -1.1310477), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1884765 -0.8771398), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1884765 -0.6232318), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1884765 -0.3693239), wk = 0.0039062 k( 43) = ( 0.1250000 0.0376836 -0.2308319), wk = 0.0039062 k( 44) = ( 0.1250000 0.0376836 0.0230760), wk = 0.0039062 k( 45) = ( 0.1250000 0.0376836 0.2769840), wk = 0.0039062 k( 46) = ( 0.1250000 0.0376836 0.5308919), wk = 0.0039062 k( 47) = ( 0.1250000 0.0376836 -1.2464636), wk = 0.0039062 k( 48) = ( 0.1250000 0.0376836 -0.9925557), wk = 0.0039062 k( 49) = ( 0.1250000 0.0376836 -0.7386478), wk = 0.0039062 k( 50) = ( 0.1250000 0.0376836 -0.4847398), wk = 0.0039062 k( 51) = ( 0.1250000 0.2638437 -0.3462479), wk = 0.0039062 k( 52) = ( 0.1250000 0.2638437 -0.0923399), wk = 0.0039062 k( 53) = ( 0.1250000 0.2638437 0.1615680), wk = 0.0039062 k( 54) = ( 0.1250000 0.2638437 0.4154759), wk = 0.0039062 k( 55) = ( 0.1250000 0.2638437 -1.3618796), wk = 0.0039062 k( 56) = ( 0.1250000 0.2638437 -1.1079717), wk = 0.0039062 k( 57) = ( 0.1250000 0.2638437 -0.8540637), wk = 0.0039062 k( 58) = ( 0.1250000 0.2638437 -0.6001558), wk = 0.0039062 k( 59) = ( 0.1250000 0.4900038 -0.4616638), wk = 0.0039062 k( 60) = ( 0.1250000 0.4900038 -0.2077559), wk = 0.0039062 k( 61) = ( 0.1250000 0.4900038 0.0461520), wk = 0.0039062 k( 62) = ( 0.1250000 0.4900038 0.3000600), wk = 0.0039062 k( 63) = ( 0.1250000 0.4900038 -1.4772955), wk = 0.0039062 k( 64) = ( 0.1250000 0.4900038 -1.2233876), wk = 0.0039062 k( 65) = ( 0.1250000 0.4900038 -0.9694797), wk = 0.0039062 k( 66) = ( 0.1250000 0.4900038 -0.7155717), wk = 0.0039062 k( 67) = ( 0.1250000 -1.0931170 0.3462479), wk = 0.0039062 k( 68) = ( 0.1250000 -1.0931170 0.6001558), wk = 0.0039062 k( 69) = ( 0.1250000 -1.0931170 0.8540637), wk = 0.0039062 k( 70) = ( 0.1250000 -1.0931170 1.1079717), wk = 0.0039062 k( 71) = ( 0.1250000 -1.0931170 -0.6693839), wk = 0.0039062 k( 72) = ( 0.1250000 -1.0931170 -0.4154759), wk = 0.0039062 k( 73) = ( 0.1250000 -1.0931170 -0.1615680), wk = 0.0039062 k( 74) = ( 0.1250000 -1.0931170 0.0923399), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8669568 0.2308319), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8669568 0.4847398), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8669568 0.7386478), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8669568 0.9925557), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8669568 -0.7847998), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8669568 -0.5308919), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8669568 -0.2769840), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8669568 -0.0230760), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6407967 0.1154160), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6407967 0.3693239), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6407967 0.6232318), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6407967 0.8771398), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6407967 -0.9002158), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6407967 -0.6463078), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6407967 -0.3923999), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6407967 -0.1384920), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4146366 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4146366 0.2539079), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4146366 0.5078159), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4146366 0.7617238), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4146366 -1.0156317), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4146366 -0.7617238), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4146366 -0.5078159), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4146366 -0.2539079), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3769530 -0.2308319), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3769530 0.0230760), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3769530 0.2769840), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3769530 0.5308919), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3769530 -1.2464636), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3769530 -0.9925557), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3769530 -0.7386478), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3769530 -0.4847398), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1507929 -0.3462479), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1507929 -0.0923399), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1507929 0.1615680), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1507929 0.4154759), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1507929 -1.3618796), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1507929 -1.1079717), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1507929 -0.8540637), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1507929 -0.6001558), wk = 0.0039062 k( 115) = ( 0.2500000 0.0753672 -0.4616638), wk = 0.0039062 k( 116) = ( 0.2500000 0.0753672 -0.2077559), wk = 0.0039062 k( 117) = ( 0.2500000 0.0753672 0.0461520), wk = 0.0039062 k( 118) = ( 0.2500000 0.0753672 0.3000600), wk = 0.0039062 k( 119) = ( 0.2500000 0.0753672 -1.4772955), wk = 0.0039062 k( 120) = ( 0.2500000 0.0753672 -1.2233876), wk = 0.0039062 k( 121) = ( 0.2500000 0.0753672 -0.9694797), wk = 0.0039062 k( 122) = ( 0.2500000 0.0753672 -0.7155717), wk = 0.0039062 k( 123) = ( 0.2500000 0.3015273 -0.5770798), wk = 0.0039062 k( 124) = ( 0.2500000 0.3015273 -0.3231718), wk = 0.0039062 k( 125) = ( 0.2500000 0.3015273 -0.0692639), wk = 0.0039062 k( 126) = ( 0.2500000 0.3015273 0.1846440), wk = 0.0039062 k( 127) = ( 0.2500000 0.3015273 -1.5927115), wk = 0.0039062 k( 128) = ( 0.2500000 0.3015273 -1.3388036), wk = 0.0039062 k( 129) = ( 0.2500000 0.3015273 -1.0848956), wk = 0.0039062 k( 130) = ( 0.2500000 0.3015273 -0.8309877), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2815935 0.2308319), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2815935 0.4847398), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2815935 0.7386478), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2815935 0.9925557), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2815935 -0.7847998), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2815935 -0.5308919), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2815935 -0.2769840), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2815935 -0.0230760), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0554334 0.1154160), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0554334 0.3693239), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0554334 0.6232318), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0554334 0.8771398), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0554334 -0.9002158), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0554334 -0.6463078), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0554334 -0.3923999), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0554334 -0.1384920), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8292732 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8292732 0.2539079), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8292732 0.5078159), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8292732 0.7617238), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8292732 -1.0156317), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8292732 -0.7617238), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8292732 -0.5078159), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8292732 -0.2539079), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6031131 -0.1154160), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6031131 0.1384920), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6031131 0.3923999), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6031131 0.6463078), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6031131 -1.1310477), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6031131 -0.8771398), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6031131 -0.6232318), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6031131 -0.3693239), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5654295 -0.3462479), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5654295 -0.0923399), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5654295 0.1615680), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5654295 0.4154759), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5654295 -1.3618796), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5654295 -1.1079717), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5654295 -0.8540637), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5654295 -0.6001558), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3392694 -0.4616638), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3392694 -0.2077559), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3392694 0.0461520), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3392694 0.3000600), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3392694 -1.4772955), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3392694 -1.2233876), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3392694 -0.9694797), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3392694 -0.7155717), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1131093 -0.5770798), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1131093 -0.3231718), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1131093 -0.0692639), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1131093 0.1846440), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1131093 -1.5927115), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1131093 -1.3388036), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1131093 -1.0848956), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1131093 -0.8309877), wk = 0.0039062 k( 187) = ( 0.3750000 0.1130508 -0.6924957), wk = 0.0039062 k( 188) = ( 0.3750000 0.1130508 -0.4385878), wk = 0.0039062 k( 189) = ( 0.3750000 0.1130508 -0.1846799), wk = 0.0039062 k( 190) = ( 0.3750000 0.1130508 0.0692281), wk = 0.0039062 k( 191) = ( 0.3750000 0.1130508 -1.7081275), wk = 0.0039062 k( 192) = ( 0.3750000 0.1130508 -1.4542195), wk = 0.0039062 k( 193) = ( 0.3750000 0.1130508 -1.2003116), wk = 0.0039062 k( 194) = ( 0.3750000 0.1130508 -0.9464037), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4700700 0.1154160), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4700700 0.3693239), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4700700 0.6232318), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4700700 0.8771398), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4700700 -0.9002158), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4700700 -0.6463078), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4700700 -0.3923999), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4700700 -0.1384920), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2439099 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2439099 0.2539079), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2439099 0.5078159), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2439099 0.7617238), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2439099 -1.0156317), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2439099 -0.7617238), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2439099 -0.5078159), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2439099 -0.2539079), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0177498 -0.1154160), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0177498 0.1384920), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0177498 0.3923999), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0177498 0.6463078), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0177498 -1.1310477), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0177498 -0.8771398), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0177498 -0.6232318), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0177498 -0.3693239), wk = 0.0039062 k( 219) = ( 0.3750000 -0.7915896 -0.2308319), wk = 0.0039062 k( 220) = ( 0.3750000 -0.7915896 0.0230760), wk = 0.0039062 k( 221) = ( 0.3750000 -0.7915896 0.2769840), wk = 0.0039062 k( 222) = ( 0.3750000 -0.7915896 0.5308919), wk = 0.0039062 k( 223) = ( 0.3750000 -0.7915896 -1.2464636), wk = 0.0039062 k( 224) = ( 0.3750000 -0.7915896 -0.9925557), wk = 0.0039062 k( 225) = ( 0.3750000 -0.7915896 -0.7386478), wk = 0.0039062 k( 226) = ( 0.3750000 -0.7915896 -0.4847398), wk = 0.0039062 k( 227) = ( -0.5000000 0.7539060 0.4616638), wk = 0.0019531 k( 228) = ( -0.5000000 0.7539060 0.7155717), wk = 0.0039062 k( 229) = ( -0.5000000 0.7539060 0.9694797), wk = 0.0039062 k( 230) = ( -0.5000000 0.7539060 1.2233876), wk = 0.0039062 k( 231) = ( -0.5000000 0.7539060 -0.5539679), wk = 0.0019531 k( 232) = ( -0.5000000 0.9800662 0.3462479), wk = 0.0039062 k( 233) = ( -0.5000000 0.9800662 0.6001558), wk = 0.0039062 k( 234) = ( -0.5000000 0.9800662 0.8540637), wk = 0.0039062 k( 235) = ( -0.5000000 0.9800662 1.1079717), wk = 0.0039062 k( 236) = ( -0.5000000 0.9800662 -0.6693839), wk = 0.0039062 k( 237) = ( -0.5000000 0.9800662 -0.4154759), wk = 0.0039062 k( 238) = ( -0.5000000 0.9800662 -0.1615680), wk = 0.0039062 k( 239) = ( -0.5000000 0.9800662 0.0923399), wk = 0.0039062 k( 240) = ( -0.5000000 1.2062263 0.2308319), wk = 0.0039062 k( 241) = ( -0.5000000 1.2062263 0.4847398), wk = 0.0039062 k( 242) = ( -0.5000000 1.2062263 0.7386478), wk = 0.0039062 k( 243) = ( -0.5000000 1.2062263 0.9925557), wk = 0.0039062 k( 244) = ( -0.5000000 1.2062263 -0.7847998), wk = 0.0039062 k( 245) = ( -0.5000000 1.2062263 -0.5308919), wk = 0.0039062 k( 246) = ( -0.5000000 1.2062263 -0.2769840), wk = 0.0039062 k( 247) = ( -0.5000000 1.2062263 -0.0230760), wk = 0.0039062 k( 248) = ( -0.5000000 1.4323864 0.1154160), wk = 0.0039062 k( 249) = ( -0.5000000 1.4323864 0.3693239), wk = 0.0039062 k( 250) = ( -0.5000000 1.4323864 0.6232318), wk = 0.0039062 k( 251) = ( -0.5000000 1.4323864 0.8771398), wk = 0.0039062 k( 252) = ( -0.5000000 1.4323864 -0.9002158), wk = 0.0039062 k( 253) = ( -0.5000000 1.4323864 -0.6463078), wk = 0.0039062 k( 254) = ( -0.5000000 1.4323864 -0.3923999), wk = 0.0039062 k( 255) = ( -0.5000000 1.4323864 -0.1384920), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1507344 0.9233276), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1507344 1.1772356), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1507344 1.4311435), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1507344 1.6850514), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1507344 -0.0923041), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 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211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 -0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 -0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 27061 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18461 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 140, 30) NL pseudopotentials 0.11 Mb ( 70, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 752) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 140, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 21.99945, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 40.9 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 = 3.88E-04, avg # of iterations = 3.1 total cpu time spent up to now is 47.0 secs total energy = -130.48056917 Ry Harris-Foulkes estimate = -130.48838417 Ry estimated scf accuracy < 0.08228452 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 64.4 secs total energy = -130.46370288 Ry Harris-Foulkes estimate = -130.49327866 Ry estimated scf accuracy < 0.05682954 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 84.1 secs total energy = -130.45371459 Ry Harris-Foulkes estimate = -130.51103970 Ry estimated scf accuracy < 0.22797501 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 101.9 secs total energy = -130.48555957 Ry Harris-Foulkes estimate = -130.48801346 Ry estimated scf accuracy < 0.00941932 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 119.2 secs total energy = -130.48646853 Ry Harris-Foulkes estimate = -130.48662590 Ry estimated scf accuracy < 0.00087971 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 3.6 total cpu time spent up to now is 138.3 secs total energy = -130.48653219 Ry Harris-Foulkes estimate = -130.48655662 Ry estimated scf accuracy < 0.00018790 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 1.2 total cpu time spent up to now is 153.5 secs total energy = -130.48653083 Ry Harris-Foulkes estimate = -130.48654319 Ry estimated scf accuracy < 0.00005482 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.3 total cpu time spent up to now is 170.7 secs total energy = -130.48653774 Ry Harris-Foulkes estimate = -130.48653789 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 4.0 total cpu time spent up to now is 196.4 secs total energy = -130.48653826 Ry Harris-Foulkes estimate = -130.48653856 Ry estimated scf accuracy < 0.00000141 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 2.0 total cpu time spent up to now is 215.1 secs total energy = -130.48653832 Ry Harris-Foulkes estimate = -130.48653837 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 232.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -11.4460 -11.4460 -10.7055 -10.7055 -0.9960 -0.9960 1.1443 1.1443 1.1997 1.1997 2.2099 2.2099 2.3392 2.3392 2.3819 2.3819 4.3211 4.3211 4.3285 4.3285 4.4895 4.4895 5.4607 5.4607 5.4685 5.4685 8.1049 8.1049 10.0737 10.0737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2539 ( 2326 PWs) bands (ev): -11.3581 -11.3581 -10.6766 -10.6766 -0.8432 -0.8432 0.9265 0.9265 1.1641 1.1641 1.6915 1.6915 2.1143 2.1143 2.2567 2.2567 4.3343 4.3343 4.4421 4.4421 4.5663 4.5663 5.3920 5.3920 5.4309 5.4309 8.6946 8.6946 10.6796 10.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5078 ( 2305 PWs) bands (ev): -11.1276 -11.1276 -10.6121 -10.6121 -0.4526 -0.4526 0.4143 0.4143 0.6474 0.6474 1.1272 1.1272 1.7816 1.7816 1.8849 1.8849 4.2715 4.2715 4.6207 4.6207 4.7226 4.7226 5.3783 5.3783 5.3970 5.3970 9.7622 9.7622 11.2564 11.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7617 ( 2291 PWs) bands (ev): -10.8494 -10.8494 -10.5747 -10.5747 -0.4617 -0.4617 -0.0068 -0.0068 0.3142 0.3142 1.0718 1.0718 1.3667 1.3667 1.5618 1.5618 4.1959 4.1959 4.6996 4.6996 4.8073 4.8073 5.4236 5.4236 5.4854 5.4854 10.0734 10.0734 11.0705 11.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0156 ( 2300 PWs) bands (ev): -10.6497 -10.6497 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9978 0.9978 1.0417 1.0417 1.4759 1.4759 4.1637 4.1637 4.7102 4.7102 4.8113 4.8113 5.4474 5.4474 5.5592 5.5592 10.0017 10.0017 10.9884 10.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262-0.1154 ( 2326 PWs) bands (ev): -11.3581 -11.3581 -10.6766 -10.6766 -0.8432 -0.8432 0.9265 0.9265 1.1641 1.1641 1.6915 1.6915 2.1143 2.1143 2.2567 2.2567 4.3343 4.3343 4.4421 4.4421 4.5663 4.5663 5.3920 5.3920 5.4309 5.4309 8.6946 8.6946 10.6796 10.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262 0.1385 ( 2327 PWs) bands (ev): -11.3513 -11.3513 -10.6852 -10.6852 -0.8189 -0.8189 0.9448 0.9448 1.1559 1.1559 1.6374 1.6374 2.1274 2.1274 2.2468 2.2468 4.3385 4.3385 4.4380 4.4380 4.5625 4.5625 5.4137 5.4137 5.4284 5.4284 8.7237 8.7237 10.6734 10.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262 0.3924 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262 0.6463 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262-1.1310 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1945 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262-0.8771 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262-0.6232 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2262-0.3693 ( 2313 PWs) bands (ev): -11.2053 -11.2053 -10.6214 -10.6214 -0.5896 -0.5896 0.6175 0.6175 0.9078 0.9078 1.1259 1.1259 1.8004 1.8004 2.0270 2.0270 4.4023 4.4023 4.4944 4.4944 4.6868 4.6868 5.3183 5.3183 5.4644 5.4644 9.4773 9.4773 11.5733 11.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523-0.2308 ( 2305 PWs) bands (ev): -11.1276 -11.1276 -10.6121 -10.6121 -0.4526 -0.4526 0.4143 0.4143 0.6474 0.6474 1.1272 1.1272 1.7816 1.7816 1.8849 1.8849 4.2715 4.2715 4.6207 4.6207 4.7226 4.7226 5.3783 5.3783 5.3970 5.3970 9.7622 9.7622 11.2564 11.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523 0.0231 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523 0.2770 ( 2302 PWs) bands (ev): -11.1079 -11.1079 -10.6349 -10.6349 -0.4575 -0.4575 0.3054 0.3054 0.7678 0.7678 1.1172 1.1172 1.7987 1.7987 1.9039 1.9039 4.2702 4.2702 4.6077 4.6077 4.6940 4.6940 5.4204 5.4204 5.4847 5.4847 9.6695 9.6695 10.8251 10.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523 0.5309 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523-1.2465 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523-0.9926 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523-0.7386 ( 2303 PWs) bands (ev): -10.7500 -10.7500 -10.5355 -10.5355 -0.3828 -0.3828 0.1455 0.1455 0.2555 0.2555 0.7224 0.7224 0.8640 0.8640 1.3741 1.3741 4.4866 4.4866 4.6576 4.6576 4.7760 4.7760 5.2361 5.2361 5.6605 5.6605 10.3591 10.3591 11.6327 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4523-0.4847 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-0.3462 ( 2291 PWs) bands (ev): -10.8494 -10.8494 -10.5747 -10.5747 -0.4617 -0.4617 -0.0068 -0.0068 0.3142 0.3142 1.0718 1.0718 1.3667 1.3667 1.5618 1.5618 4.1959 4.1959 4.6996 4.6996 4.8073 4.8073 5.4236 5.4236 5.4854 5.4854 10.0734 10.0734 11.0705 11.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-0.0923 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785 0.1616 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785 0.4155 ( 2305 PWs) bands (ev): -10.8375 -10.8375 -10.5845 -10.5845 -0.7180 -0.7180 -0.3435 -0.3435 0.9510 0.9510 1.1264 1.1264 1.4681 1.4681 1.5564 1.5564 4.1448 4.1448 4.6889 4.6889 4.7776 4.7776 5.5129 5.5129 5.6613 5.6613 9.4307 9.4307 10.2677 10.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-1.3619 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-1.1080 ( 2298 PWs) bands (ev): -10.6265 -10.6265 -10.5572 -10.5572 -0.6454 -0.6454 -0.1252 -0.1252 0.2338 0.2338 0.7180 0.7180 1.2272 1.2272 1.2841 1.2841 4.4567 4.4567 4.6725 4.6725 4.7543 4.7543 5.4417 5.4417 5.5252 5.5252 9.9722 9.9722 11.5622 11.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-0.8541 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6785-0.6002 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9046 0.4617 ( 2300 PWs) bands (ev): -10.6497 -10.6497 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9978 0.9978 1.0417 1.0417 1.4759 1.4759 4.1637 4.1637 4.7102 4.7102 4.8113 4.8113 5.4474 5.4474 5.5592 5.5592 10.0017 10.0017 10.9884 10.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9046 0.7156 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1945 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9046 0.9695 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9046 1.2234 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9046-0.5540 ( 2320 PWs) bands (ev): -10.7123 -10.7123 -10.5674 -10.5674 -1.0736 -1.0736 -0.4543 -0.4543 1.2123 1.2123 1.2303 1.2303 1.3297 1.3297 1.3428 1.3428 4.0634 4.0634 4.7110 4.7110 4.8053 4.8053 5.5673 5.5673 5.7476 5.7476 9.0277 9.0277 10.1068 10.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885-0.1154 ( 2326 PWs) bands (ev): -11.3581 -11.3581 -10.6766 -10.6766 -0.8432 -0.8432 0.9265 0.9265 1.1641 1.1641 1.6915 1.6915 2.1143 2.1143 2.2567 2.2567 4.3343 4.3343 4.4421 4.4421 4.5663 4.5663 5.3920 5.3920 5.4309 5.4309 8.6946 8.6946 10.6796 10.6796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885 0.1385 ( 2327 PWs) bands (ev): -11.3513 -11.3513 -10.6852 -10.6852 -0.8189 -0.8189 0.9448 0.9448 1.1559 1.1559 1.6374 1.6374 2.1274 2.1274 2.2468 2.2468 4.3385 4.3385 4.4380 4.4380 4.5625 4.5625 5.4137 5.4137 5.4284 5.4284 8.7237 8.7237 10.6734 10.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885 0.3924 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885 0.6463 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885-1.1310 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1945 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885-0.8771 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885-0.6232 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1885-0.3693 ( 2313 PWs) bands (ev): -11.2053 -11.2053 -10.6214 -10.6214 -0.5896 -0.5896 0.6175 0.6175 0.9078 0.9078 1.1259 1.1259 1.8004 1.8004 2.0270 2.0270 4.4023 4.4023 4.4944 4.4944 4.6868 4.6868 5.3183 5.3183 5.4644 5.4644 9.4773 9.4773 11.5732 11.5734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377-0.2308 ( 2327 PWs) bands (ev): -11.3513 -11.3513 -10.6852 -10.6852 -0.8189 -0.8189 0.9448 0.9448 1.1559 1.1559 1.6374 1.6374 2.1274 2.1274 2.2468 2.2468 4.3385 4.3385 4.4380 4.4380 4.5625 4.5625 5.4137 5.4137 5.4284 5.4284 8.7237 8.7237 10.6734 10.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377 0.0231 ( 2328 PWs) bands (ev): -11.4244 -11.4244 -10.7338 -10.7338 -0.9069 -0.9069 1.1546 1.1546 1.2099 1.2099 2.1331 2.1331 2.2726 2.2726 2.3209 2.3209 4.3216 4.3216 4.3291 4.3291 4.4932 4.4932 5.4681 5.4681 5.4762 5.4762 8.2756 8.2756 10.1036 10.1036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377 0.2770 ( 2314 PWs) bands (ev): -11.3242 -11.3242 -10.7194 -10.7194 -0.7153 -0.7153 0.9127 0.9127 1.1932 1.1932 1.6267 1.6267 2.0546 2.0546 2.1538 2.1538 4.3263 4.3263 4.4458 4.4458 4.5833 4.5833 5.3501 5.3501 5.4526 5.4526 8.9268 8.9268 10.7388 10.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377 0.5309 ( 2304 PWs) bands (ev): -11.0882 -11.0882 -10.6585 -10.6585 -0.3939 -0.3939 0.4041 0.4041 0.6707 0.6707 1.1728 1.1728 1.7199 1.7199 1.8381 1.8381 4.2510 4.2510 4.6222 4.6222 4.7501 4.7501 5.2747 5.2747 5.4213 5.4213 9.8726 9.8726 11.5563 11.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377-1.2465 ( 2305 PWs) bands (ev): -10.8127 -10.8127 -10.6138 -10.6138 -0.5750 -0.5750 -0.0644 -0.0644 0.5531 0.5531 1.1142 1.1142 1.3661 1.3661 1.5126 1.5126 4.1728 4.1728 4.6993 4.6993 4.8134 4.8134 5.4204 5.4204 5.4465 5.4465 9.9839 9.9839 11.2516 11.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377-0.9926 ( 2298 PWs) bands (ev): -10.6710 -10.6710 -10.6144 -10.6144 -0.8051 -0.8051 -0.2281 -0.2281 0.7759 0.7759 1.0513 1.0513 1.0698 1.0698 1.4570 1.4570 4.1510 4.1510 4.7104 4.7104 4.8106 4.8106 5.4649 5.4649 5.5827 5.5827 9.8057 9.8057 10.9228 10.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377-0.7386 ( 2295 PWs) bands (ev): -10.8671 -10.8671 -10.5548 -10.5548 -0.4788 -0.4788 -0.1143 -0.1143 0.3863 0.3863 1.0585 1.0585 1.4303 1.4303 1.5775 1.5775 4.1969 4.1969 4.6965 4.6965 4.7946 4.7946 5.4356 5.4356 5.5782 5.5782 9.9068 9.9068 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0377-0.4847 ( 2304 PWs) bands (ev): -11.1346 -11.1346 -10.6036 -10.6036 -0.4835 -0.4835 0.4102 0.4102 0.6484 0.6484 1.1066 1.1066 1.8135 1.8135 1.9185 1.9185 4.2783 4.2783 4.6144 4.6144 4.7019 4.7019 5.3955 5.3955 5.4665 5.4665 9.6666 9.6666 10.9847 10.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-0.3462 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-0.0923 ( 2314 PWs) bands (ev): -11.3242 -11.3242 -10.7194 -10.7194 -0.7153 -0.7153 0.9127 0.9127 1.1932 1.1932 1.6267 1.6267 2.0546 2.0546 2.1538 2.1538 4.3263 4.3263 4.4458 4.4458 4.5833 4.5833 5.3501 5.3501 5.4526 5.4526 8.9268 8.9268 10.7388 10.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638 0.1616 ( 2310 PWs) bands (ev): -11.3051 -11.3051 -10.7430 -10.7430 -0.6462 -0.6462 0.9389 0.9389 1.1712 1.1712 1.5251 1.5251 2.0570 2.0570 2.1396 2.1396 4.3370 4.3370 4.4358 4.4358 4.5740 4.5740 5.4077 5.4077 5.4425 5.4425 9.0084 9.0084 10.7151 10.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638 0.4155 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4149 -0.4149 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-1.3619 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-1.1080 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-0.8541 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638-0.6002 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900-0.4617 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900-0.2078 ( 2304 PWs) bands (ev): -11.0882 -11.0882 -10.6585 -10.6585 -0.3939 -0.3939 0.4041 0.4041 0.6707 0.6707 1.1728 1.1728 1.7199 1.7199 1.8381 1.8381 4.2510 4.2510 4.6222 4.6222 4.7501 4.7501 5.2747 5.2747 5.4213 5.4213 9.8726 9.8726 11.5563 11.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900 0.0462 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4150 -0.4150 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900 0.3001 ( 2309 PWs) bands (ev): -11.0526 -11.0526 -10.6984 -10.6984 -0.3658 -0.3658 0.1452 0.1452 0.9732 0.9732 1.1569 1.1569 1.7350 1.7350 1.8059 1.8059 4.2523 4.2523 4.6049 4.6049 4.7025 4.7025 5.4291 5.4291 5.4557 5.4557 9.7747 9.7747 10.8376 10.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4900-1.4773 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3246 4.3246 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900-1.2234 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4900-0.9695 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4803 4.4803 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4900-0.7156 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931 0.3462 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1946 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931 0.6002 ( 2305 PWs) bands (ev): -10.8127 -10.8127 -10.6138 -10.6138 -0.5750 -0.5750 -0.0644 -0.0644 0.5531 0.5531 1.1142 1.1142 1.3661 1.3661 1.5126 1.5126 4.1728 4.1728 4.6993 4.6993 4.8134 4.8134 5.4204 5.4204 5.4465 5.4465 9.9839 9.9839 11.2516 11.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931 0.8541 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931 1.1080 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3246 4.3246 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931-0.6694 ( 2307 PWs) bands (ev): -10.7960 -10.7960 -10.6284 -10.6284 -0.7878 -0.7878 -0.3460 -0.3460 1.1399 1.1399 1.2037 1.2037 1.3942 1.3942 1.5031 1.5031 4.1177 4.1177 4.6886 4.6886 4.7806 4.7806 5.5329 5.5329 5.5956 5.5956 9.3510 9.3510 10.3944 10.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931-0.4155 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931-0.1616 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.0931 0.0923 ( 2306 PWs) bands (ev): -10.5938 -10.5938 -10.5923 -10.5923 -0.3940 -0.3940 -0.0856 -0.0856 0.2536 0.2536 0.5472 0.5472 1.0817 1.0817 1.1496 1.1496 4.5007 4.5007 4.6835 4.6835 4.7658 4.7658 5.3445 5.3445 5.5351 5.5351 10.3892 10.3892 11.8177 11.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670 0.2308 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670 0.4847 ( 2298 PWs) bands (ev): -10.6710 -10.6710 -10.6144 -10.6144 -0.8051 -0.8051 -0.2281 -0.2281 0.7759 0.7759 1.0513 1.0513 1.0698 1.0698 1.4571 1.4571 4.1510 4.1510 4.7104 4.7104 4.8106 4.8106 5.4649 5.4649 5.5827 5.5827 9.8057 9.8057 10.9228 10.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670 0.7386 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670 0.9926 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670-0.7848 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670-0.5309 ( 2308 PWs) bands (ev): -10.7073 -10.7073 -10.5733 -10.5733 -1.0351 -1.0351 -0.4200 -0.4200 1.1407 1.1407 1.2060 1.2060 1.2929 1.2929 1.3544 1.3544 4.0804 4.0804 4.7109 4.7109 4.8063 4.8063 5.5497 5.5497 5.7154 5.7154 9.1398 9.1398 10.2532 10.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670-0.2770 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7862 4.7862 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8670-0.0231 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408 0.1154 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408 0.3693 ( 2295 PWs) bands (ev): -10.8671 -10.8671 -10.5548 -10.5548 -0.4788 -0.4788 -0.1143 -0.1143 0.3863 0.3863 1.0585 1.0585 1.4303 1.4303 1.5775 1.5775 4.1970 4.1970 4.6965 4.6965 4.7946 4.7946 5.4356 5.4356 5.5782 5.5782 9.9068 9.9068 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408 0.6232 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408 0.8771 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4802 4.4802 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408-0.9002 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408-0.6463 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7862 4.7862 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408-0.3924 ( 2299 PWs) bands (ev): -10.8628 -10.8628 -10.5581 -10.5581 -0.5973 -0.5973 -0.2619 -0.2619 0.6610 0.6610 1.0770 1.0770 1.4960 1.4960 1.5637 1.5637 4.1769 4.1769 4.6920 4.6920 4.7831 4.7831 5.4725 5.4725 5.6522 5.6522 9.6457 9.6457 10.4201 10.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6408-0.1385 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146-0.0000 ( 2313 PWs) bands (ev): -11.2053 -11.2053 -10.6214 -10.6214 -0.5896 -0.5896 0.6175 0.6175 0.9078 0.9078 1.1259 1.1259 1.8004 1.8004 2.0270 2.0270 4.4023 4.4023 4.4944 4.4944 4.6868 4.6868 5.3183 5.3183 5.4644 5.4644 9.4773 9.4773 11.5732 11.5734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146 0.2539 ( 2304 PWs) bands (ev): -11.1346 -11.1346 -10.6036 -10.6036 -0.4835 -0.4835 0.4102 0.4102 0.6484 0.6484 1.1066 1.1066 1.8135 1.8135 1.9185 1.9185 4.2784 4.2784 4.6144 4.6144 4.7019 4.7019 5.3955 5.3955 5.4665 5.4665 9.6666 9.6666 10.9847 10.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146 0.5078 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146 0.7617 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146-1.0156 ( 2306 PWs) bands (ev): -10.5938 -10.5938 -10.5923 -10.5923 -0.3940 -0.3940 -0.0856 -0.0856 0.2536 0.2536 0.5472 0.5472 1.0817 1.0817 1.1496 1.1496 4.5007 4.5007 4.6835 4.6835 4.7658 4.7658 5.3445 5.3445 5.5351 5.5351 10.3892 10.3892 11.8177 11.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146-0.7617 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146-0.5078 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4146-0.2539 ( 2304 PWs) bands (ev): -11.1346 -11.1346 -10.6036 -10.6036 -0.4835 -0.4835 0.4102 0.4102 0.6484 0.6484 1.1066 1.1066 1.8135 1.8135 1.9185 1.9185 4.2784 4.2784 4.6144 4.6144 4.7019 4.7019 5.3955 5.3955 5.4665 5.4665 9.6666 9.6666 10.9847 10.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770-0.2308 ( 2305 PWs) bands (ev): -11.1276 -11.1276 -10.6121 -10.6121 -0.4526 -0.4526 0.4143 0.4143 0.6474 0.6474 1.1272 1.1272 1.7816 1.7816 1.8849 1.8849 4.2715 4.2715 4.6207 4.6207 4.7226 4.7226 5.3783 5.3783 5.3970 5.3970 9.7622 9.7622 11.2564 11.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770 0.0231 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770 0.2770 ( 2302 PWs) bands (ev): -11.1079 -11.1079 -10.6349 -10.6349 -0.4575 -0.4575 0.3054 0.3054 0.7678 0.7678 1.1172 1.1172 1.7987 1.7987 1.9039 1.9039 4.2702 4.2702 4.6077 4.6077 4.6940 4.6940 5.4204 5.4204 5.4847 5.4847 9.6695 9.6695 10.8251 10.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770 0.5309 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770-1.2465 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770-0.9926 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770-0.7386 ( 2303 PWs) bands (ev): -10.7500 -10.7500 -10.5355 -10.5355 -0.3828 -0.3828 0.1455 0.1455 0.2555 0.2555 0.7224 0.7224 0.8640 0.8640 1.3741 1.3741 4.4866 4.4866 4.6576 4.6576 4.7760 4.7760 5.2361 5.2361 5.6605 5.6605 10.3591 10.3591 11.6327 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3770-0.4847 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-0.3462 ( 2305 PWs) bands (ev): -11.1871 -11.1871 -10.6435 -10.6435 -0.5434 -0.5434 0.6035 0.6035 0.9145 0.9145 1.1200 1.1200 1.7885 1.7885 2.0018 2.0018 4.3977 4.3977 4.4889 4.4889 4.6937 4.6937 5.3259 5.3259 5.4422 5.4422 9.5520 9.5520 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-0.0923 ( 2314 PWs) bands (ev): -11.3242 -11.3242 -10.7194 -10.7194 -0.7153 -0.7153 0.9127 0.9127 1.1932 1.1932 1.6267 1.6267 2.0546 2.0546 2.1538 2.1538 4.3263 4.3263 4.4458 4.4458 4.5833 4.5833 5.3501 5.3501 5.4526 5.4526 8.9268 8.9268 10.7388 10.7388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508 0.1616 ( 2310 PWs) bands (ev): -11.3051 -11.3051 -10.7430 -10.7430 -0.6462 -0.6462 0.9389 0.9389 1.1712 1.1712 1.5251 1.5251 2.0570 2.0570 2.1396 2.1396 4.3370 4.3370 4.4358 4.4358 4.5740 4.5740 5.4077 5.4077 5.4425 5.4425 9.0084 9.0084 10.7151 10.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508 0.4155 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4149 -0.4149 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-1.3619 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-1.1080 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-0.8541 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1508-0.6002 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-0.4617 ( 2302 PWs) bands (ev): -11.1079 -11.1079 -10.6349 -10.6349 -0.4575 -0.4575 0.3054 0.3054 0.7678 0.7678 1.1172 1.1172 1.7987 1.7987 1.9039 1.9039 4.2702 4.2702 4.6077 4.6077 4.6940 4.6940 5.4204 5.4204 5.4847 5.4847 9.6695 9.6695 10.8251 10.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-0.2078 ( 2310 PWs) bands (ev): -11.3051 -11.3051 -10.7430 -10.7430 -0.6462 -0.6462 0.9389 0.9389 1.1712 1.1712 1.5251 1.5251 2.0570 2.0570 2.1396 2.1396 4.3370 4.3370 4.4358 4.4358 4.5740 4.5740 5.4077 5.4077 5.4425 5.4425 9.0084 9.0084 10.7151 10.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754 0.0462 ( 2328 PWs) bands (ev): -11.3634 -11.3634 -10.8107 -10.8107 -0.6556 -0.6556 1.1807 1.1807 1.2357 1.2357 1.7491 1.7491 2.1896 2.1896 2.2758 2.2758 4.3226 4.3226 4.3310 4.3310 4.4975 4.4975 5.4862 5.4862 5.4949 5.4949 8.7064 8.7064 10.1656 10.1656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754 0.3001 ( 2314 PWs) bands (ev): -11.2564 -11.2564 -10.8018 -10.8018 -0.4611 -0.4611 0.8533 0.8533 1.2282 1.2282 1.4887 1.4887 1.9416 1.9416 2.0421 2.0421 4.3205 4.3205 4.4461 4.4461 4.6020 4.6020 5.3249 5.3249 5.4791 5.4791 9.3080 9.3080 10.8070 10.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-1.4773 ( 2333 PWs) bands (ev): -11.0246 -11.0246 -10.7303 -10.7303 -0.3250 -0.3250 0.2852 0.2852 0.8269 0.8269 1.2238 1.2238 1.6516 1.6516 1.7664 1.7664 4.2296 4.2296 4.6182 4.6182 4.7676 4.7676 5.2185 5.2185 5.4560 5.4560 9.9324 9.9324 11.7044 11.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-1.2234 ( 2302 PWs) bands (ev): -10.7658 -10.7658 -10.6618 -10.6618 -0.7075 -0.7075 -0.1707 -0.1707 0.8608 0.8608 1.1778 1.1778 1.3835 1.3835 1.4661 1.4661 4.1384 4.1384 4.6959 4.6959 4.8067 4.8067 5.4254 5.4254 5.4856 5.4856 9.7045 9.7045 11.1508 11.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-0.9695 ( 2304 PWs) bands (ev): -10.6929 -10.6929 -10.5901 -10.5901 -0.9312 -0.9312 -0.3301 -0.3301 0.9801 0.9801 1.0985 1.0985 1.2033 1.2033 1.4065 1.4065 4.1177 4.1177 4.7107 4.7107 4.8085 4.8085 5.5072 5.5072 5.6447 5.6447 9.4382 9.4382 10.6089 10.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0754-0.7156 ( 2299 PWs) bands (ev): -10.8628 -10.8628 -10.5581 -10.5581 -0.5973 -0.5973 -0.2619 -0.2619 0.6610 0.6610 1.0770 1.0770 1.4960 1.4960 1.5637 1.5637 4.1769 4.1769 4.6920 4.6920 4.7831 4.7831 5.4725 5.4725 5.6522 5.6522 9.6457 9.6457 10.4201 10.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-0.5771 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-0.3232 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4150 -0.4150 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-0.0693 ( 2314 PWs) bands (ev): -11.2564 -11.2564 -10.8018 -10.8018 -0.4611 -0.4611 0.8533 0.8533 1.2282 1.2282 1.4887 1.4887 1.9416 1.9416 2.0421 2.0421 4.3205 4.3205 4.4461 4.4461 4.6020 4.6020 5.3249 5.3249 5.4791 5.4791 9.3080 9.3080 10.8070 10.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015 0.1846 ( 2310 PWs) bands (ev): -11.2296 -11.2296 -10.8330 -10.8330 -0.3617 -0.3617 0.8076 0.8076 1.2025 1.2025 1.4811 1.4811 1.8554 1.8554 2.0674 2.0674 4.3314 4.3314 4.4362 4.4362 4.5921 4.5921 5.3841 5.3841 5.4685 5.4685 9.4170 9.4170 10.7599 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-1.5927 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-1.3388 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-1.0849 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3015-0.8310 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7861 4.7861 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816 0.2308 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816 0.4847 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816 0.7386 ( 2333 PWs) bands (ev): -11.0246 -11.0246 -10.7303 -10.7303 -0.3250 -0.3250 0.2852 0.2852 0.8269 0.8269 1.2238 1.2238 1.6516 1.6516 1.7664 1.7664 4.2297 4.2297 4.6182 4.6182 4.7676 4.7676 5.2185 5.2185 5.4560 5.4560 9.9324 9.9324 11.7044 11.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816 0.9926 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816-0.7848 ( 2306 PWs) bands (ev): -10.9849 -10.9849 -10.7730 -10.7730 -0.2474 -0.2474 0.0283 0.0283 1.1433 1.1433 1.2127 1.2127 1.6129 1.6129 1.7012 1.7012 4.2334 4.2334 4.6068 4.6068 4.7269 4.7269 5.3350 5.3350 5.4800 5.4800 9.8816 9.8816 11.0856 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816-0.5309 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816-0.2770 ( 2300 PWs) bands (ev): -10.6643 -10.6643 -10.6222 -10.6222 -0.6019 -0.6019 -0.2833 -0.2833 0.6583 0.6583 0.7853 0.7853 1.1960 1.1960 1.4677 1.4677 4.4506 4.4506 4.5883 4.5883 4.7669 4.7669 5.4304 5.4304 5.4834 5.4834 10.0150 10.0150 11.3753 11.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2816-0.0231 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554 0.1154 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554 0.3693 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554 0.6232 ( 2302 PWs) bands (ev): -10.7658 -10.7658 -10.6618 -10.6618 -0.7075 -0.7075 -0.1707 -0.1707 0.8608 0.8608 1.1778 1.1778 1.3835 1.3835 1.4661 1.4661 4.1384 4.1384 4.6959 4.6959 4.8067 4.8067 5.4254 5.4254 5.4856 5.4856 9.7045 9.7045 11.1508 11.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554 0.8771 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554-0.9002 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554-0.6463 ( 2301 PWs) bands (ev): -10.7523 -10.7523 -10.6745 -10.6745 -0.7853 -0.7853 -0.2790 -0.2790 1.1106 1.1106 1.2327 1.2327 1.3482 1.3482 1.4677 1.4677 4.1142 4.1142 4.6916 4.6916 4.7921 4.7921 5.4956 5.4956 5.5228 5.5228 9.4511 9.4511 10.7541 10.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554-0.3924 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0554-0.1385 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4803 4.4803 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293-0.0000 ( 2303 PWs) bands (ev): -10.7500 -10.7500 -10.5355 -10.5355 -0.3828 -0.3828 0.1455 0.1455 0.2555 0.2555 0.7224 0.7224 0.8640 0.8640 1.3741 1.3741 4.4866 4.4866 4.6576 4.6576 4.7760 4.7760 5.2361 5.2361 5.6605 5.6605 10.3591 10.3591 11.6327 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293 0.2539 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293 0.5078 ( 2304 PWs) bands (ev): -10.6929 -10.6929 -10.5901 -10.5901 -0.9312 -0.9312 -0.3301 -0.3301 0.9801 0.9801 1.0985 1.0985 1.2033 1.2033 1.4065 1.4065 4.1177 4.1177 4.7107 4.7107 4.8085 4.8085 5.5072 5.5072 5.6447 5.6447 9.4382 9.4382 10.6089 10.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293 0.7617 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293-1.0156 ( 2300 PWs) bands (ev): -10.6643 -10.6643 -10.6222 -10.6222 -0.6019 -0.6019 -0.2833 -0.2833 0.6583 0.6583 0.7853 0.7853 1.1960 1.1960 1.4677 1.4677 4.4506 4.4506 4.5883 4.5883 4.7670 4.7670 5.4304 5.4304 5.4834 5.4834 10.0150 10.0150 11.3753 11.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293-0.7617 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293-0.5078 ( 2304 PWs) bands (ev): -10.6929 -10.6929 -10.5901 -10.5901 -0.9312 -0.9312 -0.3301 -0.3301 0.9801 0.9801 1.0985 1.0985 1.2033 1.2033 1.4065 1.4065 4.1177 4.1177 4.7107 4.7107 4.8085 4.8085 5.5072 5.5072 5.6447 5.6447 9.4382 9.4382 10.6089 10.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8293-0.2539 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031-0.1154 ( 2308 PWs) bands (ev): -10.9554 -10.9554 -10.5621 -10.5621 -0.2642 -0.2642 0.1683 0.1683 0.2763 0.2763 0.9637 0.9637 1.3873 1.3873 1.6314 1.6314 4.3633 4.3633 4.6383 4.6383 4.7766 4.7766 5.2637 5.2637 5.5878 5.5878 10.1716 10.1716 11.3540 11.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031 0.1385 ( 2306 PWs) bands (ev): -10.9531 -10.9531 -10.5643 -10.5643 -0.3162 -0.3162 0.0198 0.0198 0.4776 0.4776 0.9452 0.9452 1.4225 1.4225 1.6430 1.6430 4.3626 4.3626 4.6231 4.6231 4.7706 4.7706 5.2919 5.2919 5.6187 5.6187 10.0679 10.0679 11.0773 11.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031 0.3924 ( 2299 PWs) bands (ev): -10.8628 -10.8628 -10.5581 -10.5581 -0.5973 -0.5973 -0.2619 -0.2619 0.6610 0.6610 1.0770 1.0770 1.4960 1.4960 1.5637 1.5637 4.1769 4.1769 4.6920 4.6920 4.7831 4.7831 5.4725 5.4725 5.6522 5.6522 9.6457 9.6457 10.4201 10.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031 0.6463 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7862 4.7862 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031-1.1310 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031-0.8771 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4802 4.4802 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031-0.6232 ( 2305 PWs) bands (ev): -10.7323 -10.7323 -10.5519 -10.5519 -0.6717 -0.6717 -0.1786 -0.1786 0.6730 0.6730 0.8927 0.8927 1.1069 1.1069 1.3490 1.3490 4.2991 4.2991 4.7004 4.7004 4.7912 4.7912 5.3630 5.3630 5.6614 5.6614 9.9263 9.9263 11.0636 11.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6031-0.3693 ( 2295 PWs) bands (ev): -10.8671 -10.8671 -10.5548 -10.5548 -0.4788 -0.4788 -0.1143 -0.1143 0.3863 0.3863 1.0585 1.0585 1.4303 1.4303 1.5775 1.5775 4.1970 4.1970 4.6965 4.6965 4.7946 4.7946 5.4356 5.4356 5.5782 5.5782 9.9068 9.9068 10.7543 10.7543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-0.3462 ( 2291 PWs) bands (ev): -10.8494 -10.8494 -10.5747 -10.5747 -0.4617 -0.4617 -0.0068 -0.0068 0.3142 0.3142 1.0718 1.0718 1.3667 1.3667 1.5618 1.5618 4.1959 4.1959 4.6996 4.6996 4.8073 4.8073 5.4236 5.4236 5.4854 5.4854 10.0734 10.0734 11.0705 11.0705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-0.0923 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654 0.1616 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654 0.4155 ( 2305 PWs) bands (ev): -10.8375 -10.8375 -10.5845 -10.5845 -0.7180 -0.7180 -0.3435 -0.3435 0.9510 0.9510 1.1264 1.1264 1.4681 1.4681 1.5564 1.5564 4.1448 4.1448 4.6889 4.6889 4.7776 4.7776 5.5129 5.5129 5.6613 5.6613 9.4307 9.4307 10.2677 10.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-1.3619 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-1.1080 ( 2298 PWs) bands (ev): -10.6265 -10.6265 -10.5572 -10.5572 -0.6454 -0.6454 -0.1252 -0.1252 0.2338 0.2338 0.7180 0.7180 1.2272 1.2272 1.2841 1.2841 4.4567 4.4567 4.6725 4.6725 4.7543 4.7543 5.4417 5.4417 5.5252 5.5252 9.9722 9.9722 11.5622 11.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-0.8541 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5654-0.6002 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-0.4617 ( 2306 PWs) bands (ev): -10.9314 -10.9314 -10.5891 -10.5891 -0.3120 -0.3120 0.1282 0.1282 0.3917 0.3917 1.0065 1.0065 1.3676 1.3676 1.6155 1.6155 4.3479 4.3479 4.6377 4.6377 4.7844 4.7844 5.2763 5.2763 5.5146 5.5146 10.1970 10.1970 11.7070 11.7070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-0.2078 ( 2304 PWs) bands (ev): -11.0882 -11.0882 -10.6585 -10.6585 -0.3939 -0.3939 0.4041 0.4041 0.6707 0.6707 1.1728 1.1728 1.7199 1.7199 1.8381 1.8381 4.2510 4.2510 4.6222 4.6222 4.7501 4.7501 5.2747 5.2747 5.4213 5.4213 9.8726 9.8726 11.5563 11.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393 0.0462 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4150 -0.4150 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393 0.3001 ( 2309 PWs) bands (ev): -11.0526 -11.0526 -10.6984 -10.6984 -0.3658 -0.3658 0.1452 0.1452 0.9732 0.9732 1.1569 1.1569 1.7350 1.7350 1.8059 1.8059 4.2523 4.2523 4.6049 4.6049 4.7025 4.7025 5.4291 5.4291 5.4557 5.4557 9.7747 9.7747 10.8376 10.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-1.4773 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3246 4.3246 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-1.2234 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-0.9695 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4803 4.4803 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3393-0.7156 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-0.5771 ( 2303 PWs) bands (ev): -10.9249 -10.9249 -10.5953 -10.5953 -0.3934 -0.3934 -0.1093 -0.1093 0.7388 0.7388 0.9635 0.9635 1.4136 1.4136 1.6547 1.6547 4.3470 4.3470 4.6013 4.6013 4.7693 4.7693 5.3479 5.3479 5.5833 5.5833 9.9541 9.9541 10.9585 10.9585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-0.3232 ( 2305 PWs) bands (ev): -11.1359 -11.1359 -10.7041 -10.7041 -0.4150 -0.4150 0.5067 0.5067 0.9822 0.9822 1.1352 1.1352 1.7390 1.7390 1.9217 1.9217 4.3887 4.3887 4.4757 4.4757 4.7120 4.7120 5.3228 5.3228 5.4159 5.4159 9.7363 9.7363 11.5798 11.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-0.0693 ( 2314 PWs) bands (ev): -11.2564 -11.2564 -10.8018 -10.8018 -0.4611 -0.4611 0.8533 0.8533 1.2282 1.2282 1.4887 1.4887 1.9416 1.9416 2.0421 2.0421 4.3205 4.3205 4.4461 4.4461 4.6020 4.6020 5.3249 5.3249 5.4791 5.4791 9.3080 9.3080 10.8070 10.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131 0.1846 ( 2310 PWs) bands (ev): -11.2296 -11.2296 -10.8330 -10.8330 -0.3617 -0.3617 0.8076 0.8076 1.2025 1.2025 1.4811 1.4811 1.8554 1.8554 2.0674 2.0674 4.3314 4.3314 4.4362 4.4362 4.5921 4.5921 5.3841 5.3841 5.4685 5.4685 9.4170 9.4170 10.7599 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-1.5927 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-1.3388 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-1.0849 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1131-0.8310 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7861 4.7861 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-0.6925 ( 2305 PWs) bands (ev): -10.8375 -10.8375 -10.5845 -10.5845 -0.7180 -0.7180 -0.3435 -0.3435 0.9510 0.9510 1.1264 1.1264 1.4681 1.4681 1.5564 1.5564 4.1448 4.1448 4.6889 4.6889 4.7776 4.7776 5.5129 5.5129 5.6613 5.6613 9.4307 9.4307 10.2677 10.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-0.4386 ( 2309 PWs) bands (ev): -11.0526 -11.0526 -10.6984 -10.6984 -0.3658 -0.3658 0.1452 0.1452 0.9732 0.9732 1.1569 1.1569 1.7350 1.7350 1.8059 1.8059 4.2523 4.2523 4.6049 4.6049 4.7025 4.7025 5.4291 5.4291 5.4557 5.4557 9.7747 9.7747 10.8376 10.8376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1131-0.1847 ( 2310 PWs) bands (ev): -11.2296 -11.2296 -10.8330 -10.8330 -0.3617 -0.3617 0.8076 0.8076 1.2025 1.2025 1.4811 1.4811 1.8554 1.8554 2.0674 2.0674 4.3314 4.3314 4.4362 4.4362 4.5921 4.5921 5.3841 5.3841 5.4685 5.4685 9.4170 9.4170 10.7599 10.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131 0.0692 ( 2322 PWs) bands (ev): -11.2791 -11.2791 -10.9107 -10.9107 -0.3035 -0.3035 1.2081 1.2081 1.2530 1.2530 1.2636 1.2636 2.1384 2.1384 2.2291 2.2291 4.3228 4.3228 4.3327 4.3327 4.4970 4.4970 5.5042 5.5042 5.5135 5.5135 9.2005 9.2005 10.1867 10.1867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-1.7081 ( 2306 PWs) bands (ev): -11.1767 -11.1767 -10.8929 -10.8929 -0.1578 -0.1578 0.6591 0.6591 1.2469 1.2469 1.4547 1.4547 1.7889 1.7889 1.9975 1.9975 4.3203 4.3203 4.4432 4.4432 4.6110 4.6110 5.3310 5.3310 5.4945 5.4945 9.6530 9.6530 10.8152 10.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-1.4542 ( 2298 PWs) bands (ev): -10.9646 -10.9646 -10.7948 -10.7948 -0.2495 -0.2495 0.1037 0.1037 1.0649 1.0649 1.2431 1.2431 1.6020 1.6020 1.6791 1.6791 4.2231 4.2231 4.6122 4.6122 4.7562 4.7562 5.2478 5.2478 5.4803 5.4803 9.9323 9.9323 11.4839 11.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-1.2003 ( 2301 PWs) bands (ev): -10.7523 -10.7523 -10.6745 -10.6745 -0.7853 -0.7853 -0.2790 -0.2790 1.1106 1.1106 1.2327 1.2327 1.3482 1.3482 1.4677 1.4677 4.1142 4.1142 4.6916 4.6916 4.7921 4.7921 5.4956 5.4956 5.5228 5.5228 9.4511 9.4511 10.7541 10.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1131-0.9464 ( 2308 PWs) bands (ev): -10.7073 -10.7073 -10.5733 -10.5733 -1.0351 -1.0351 -0.4200 -0.4200 1.1407 1.1407 1.2060 1.2060 1.2929 1.2929 1.3544 1.3544 4.0804 4.0804 4.7109 4.7109 4.8063 4.8063 5.5497 5.5497 5.7154 5.7154 9.1398 9.1398 10.2532 10.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701 0.1154 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701 0.3693 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3245 4.3245 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701 0.6232 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701 0.8771 ( 2306 PWs) bands (ev): -11.1767 -11.1767 -10.8929 -10.8929 -0.1578 -0.1578 0.6591 0.6591 1.2469 1.2469 1.4547 1.4547 1.7889 1.7889 1.9975 1.9975 4.3203 4.3203 4.4432 4.4432 4.6110 4.6110 5.3310 5.3310 5.4946 5.4946 9.6530 9.6530 10.8152 10.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701-0.9002 ( 2299 PWs) bands (ev): -11.1584 -11.1584 -10.9130 -10.9130 -0.0832 -0.0832 0.5893 0.5893 1.2357 1.2357 1.5111 1.5111 1.7073 1.7073 2.0125 2.0125 4.3249 4.3249 4.4392 4.4392 4.6066 4.6066 5.3558 5.3558 5.4901 5.4901 9.7147 9.7147 10.7802 10.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701-0.6463 ( 2306 PWs) bands (ev): -11.0176 -11.0176 -10.8356 -10.8356 -0.1112 -0.1112 0.1954 0.1954 1.1854 1.1854 1.2775 1.2775 1.5294 1.5294 1.7601 1.7601 4.3833 4.3833 4.4564 4.4564 4.7422 4.7422 5.2717 5.2717 5.4369 5.4369 10.0145 10.0145 11.6816 11.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701-0.3924 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4701-0.1385 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439-0.0000 ( 2298 PWs) bands (ev): -10.6265 -10.6265 -10.5572 -10.5572 -0.6454 -0.6454 -0.1252 -0.1252 0.2338 0.2338 0.7180 0.7180 1.2272 1.2272 1.2841 1.2841 4.4567 4.4567 4.6725 4.6725 4.7543 4.7543 5.4417 5.4417 5.5252 5.5252 9.9722 9.9722 11.5622 11.5622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439 0.2539 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439 0.5078 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439 0.7617 ( 2298 PWs) bands (ev): -10.9646 -10.9646 -10.7948 -10.7948 -0.2495 -0.2495 0.1037 0.1037 1.0649 1.0649 1.2431 1.2431 1.6020 1.6020 1.6791 1.6791 4.2231 4.2231 4.6122 4.6122 4.7562 4.7562 5.2478 5.2478 5.4803 5.4803 9.9323 9.9323 11.4839 11.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439-1.0156 ( 2306 PWs) bands (ev): -11.0176 -11.0176 -10.8356 -10.8356 -0.1112 -0.1112 0.1954 0.1954 1.1854 1.1854 1.2775 1.2775 1.5294 1.5294 1.7601 1.7601 4.3833 4.3833 4.4565 4.4565 4.7422 4.7422 5.2717 5.2717 5.4369 5.4369 10.0145 10.0145 11.6816 11.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439-0.7617 ( 2298 PWs) bands (ev): -10.9646 -10.9646 -10.7948 -10.7948 -0.2495 -0.2495 0.1037 0.1037 1.0649 1.0649 1.2431 1.2431 1.6020 1.6020 1.6791 1.6791 4.2231 4.2231 4.6122 4.6122 4.7562 4.7562 5.2478 5.2478 5.4803 5.4803 9.9323 9.9323 11.4839 11.4839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439-0.5078 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2439-0.2539 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177-0.1154 ( 2305 PWs) bands (ev): -10.6062 -10.6062 -10.5796 -10.5796 -0.4358 -0.4358 -0.1167 -0.1167 0.2945 0.2945 0.5777 0.5777 1.0321 1.0321 1.2202 1.2202 4.4951 4.4951 4.6812 4.6812 4.7647 4.7647 5.3461 5.3461 5.5479 5.5479 10.3321 10.3321 11.6570 11.6570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177 0.1385 ( 2305 PWs) bands (ev): -10.6170 -10.6170 -10.5680 -10.5680 -0.5292 -0.5292 -0.1504 -0.1504 0.3484 0.3484 0.5930 0.5930 1.0888 1.0888 1.2699 1.2699 4.4803 4.4803 4.6769 4.6769 4.7611 4.7611 5.3653 5.3653 5.5612 5.5612 10.1936 10.1936 11.4494 11.4494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177 0.3924 ( 2306 PWs) bands (ev): -10.6643 -10.6643 -10.6206 -10.6206 -0.8354 -0.8354 -0.2964 -0.2964 0.9140 0.9140 0.9963 0.9963 1.2054 1.2054 1.3541 1.3541 4.2479 4.2479 4.6903 4.6903 4.7838 4.7838 5.4542 5.4542 5.5745 5.5745 9.6380 9.6380 11.0116 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177 0.6463 ( 2301 PWs) bands (ev): -10.7523 -10.7523 -10.6745 -10.6745 -0.7853 -0.7853 -0.2790 -0.2790 1.1106 1.1106 1.2327 1.2327 1.3482 1.3482 1.4677 1.4677 4.1142 4.1142 4.6916 4.6916 4.7921 4.7921 5.4956 5.4956 5.5228 5.5228 9.4511 9.4511 10.7541 10.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177-1.1310 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177-0.8771 ( 2305 PWs) bands (ev): -10.8311 -10.8311 -10.6962 -10.6962 -0.4668 -0.4668 -0.1027 -0.1027 0.9144 0.9144 1.1072 1.1072 1.2852 1.2852 1.6159 1.6159 4.3061 4.3061 4.6024 4.6024 4.7880 4.7880 5.3539 5.3539 5.4355 5.4355 9.9798 9.9798 11.7250 11.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177-0.6232 ( 2302 PWs) bands (ev): -10.7658 -10.7658 -10.6618 -10.6618 -0.7075 -0.7075 -0.1707 -0.1707 0.8608 0.8608 1.1778 1.1778 1.3835 1.3835 1.4661 1.4661 4.1384 4.1384 4.6959 4.6959 4.8067 4.8067 5.4254 5.4254 5.4856 5.4856 9.7045 9.7045 11.1508 11.1508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0177-0.3693 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916-0.2308 ( 2305 PWs) bands (ev): -10.7189 -10.7189 -10.5670 -10.5670 -0.5822 -0.5822 -0.1003 -0.1003 0.5200 0.5200 0.9194 0.9194 1.0438 1.0438 1.3193 1.3193 4.3138 4.3138 4.7045 4.7045 4.7944 4.7944 5.3455 5.3455 5.5980 5.5980 10.1725 10.1725 11.4155 11.4155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916 0.0231 ( 2300 PWs) bands (ev): -10.7422 -10.7422 -10.5434 -10.5434 -0.4198 -0.4198 0.0246 0.0246 0.3317 0.3317 0.7708 0.7708 0.9458 0.9458 1.3601 1.3601 4.4817 4.4817 4.6466 4.6466 4.7740 4.7740 5.2653 5.2653 5.6335 5.6335 10.3077 10.3077 11.6833 11.6833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916 0.2770 ( 2307 PWs) bands (ev): -10.7323 -10.7323 -10.5504 -10.5504 -0.7917 -0.7917 -0.2815 -0.2815 0.8580 0.8580 0.9230 0.9230 1.1950 1.1950 1.3697 1.3697 4.2688 4.2688 4.6934 4.6934 4.7862 4.7862 5.4137 5.4137 5.6939 5.6939 9.6387 9.6387 10.7442 10.7442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916 0.5309 ( 2308 PWs) bands (ev): -10.7073 -10.7073 -10.5733 -10.5733 -1.0351 -1.0351 -0.4200 -0.4200 1.1407 1.1407 1.2060 1.2060 1.2929 1.2929 1.3544 1.3544 4.0804 4.0804 4.7109 4.7109 4.8063 4.8063 5.5497 5.5497 5.7154 5.7154 9.1398 9.1398 10.2532 10.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916-1.2465 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916-0.9926 ( 2305 PWs) bands (ev): -10.6886 -10.6886 -10.5978 -10.5978 -0.5737 -0.5737 -0.2448 -0.2448 0.5653 0.5653 0.8422 0.8422 1.1753 1.1753 1.4207 1.4207 4.4563 4.4563 4.5977 4.5977 4.7679 4.7679 5.4018 5.4018 5.5085 5.5085 10.0630 10.0630 11.5255 11.5255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916-0.7386 ( 2297 PWs) bands (ev): -10.6621 -10.6621 -10.6243 -10.6243 -0.7194 -0.7194 -0.2136 -0.2136 0.7439 0.7439 1.0175 1.0175 1.1334 1.1334 1.2714 1.2714 4.2803 4.2803 4.6973 4.6973 4.7883 4.7883 5.4175 5.4175 5.5312 5.5312 9.9491 9.9491 11.4114 11.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7916-0.4847 ( 2298 PWs) bands (ev): -10.6710 -10.6710 -10.6144 -10.6144 -0.8051 -0.8051 -0.2281 -0.2281 0.7759 0.7759 1.0513 1.0513 1.0698 1.0698 1.4571 1.4571 4.1510 4.1510 4.7104 4.7104 4.8106 4.8106 5.4649 5.4649 5.5827 5.5827 9.8057 9.8057 10.9228 10.9228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7539 0.4617 ( 2300 PWs) bands (ev): -10.6497 -10.6497 -10.6367 -10.6367 -0.7426 -0.7426 -0.1821 -0.1821 0.6877 0.6877 0.9978 0.9978 1.0417 1.0417 1.4759 1.4759 4.1637 4.1637 4.7102 4.7102 4.8113 4.8113 5.4474 5.4474 5.5592 5.5592 10.0017 10.0017 10.9884 10.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7539 0.7156 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1946 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7539 0.9695 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7539 1.2234 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7539-0.5540 ( 2320 PWs) bands (ev): -10.7123 -10.7123 -10.5674 -10.5674 -1.0736 -1.0736 -0.4543 -0.4543 1.2123 1.2123 1.2303 1.2303 1.3297 1.3297 1.3428 1.3428 4.0634 4.0634 4.7110 4.7110 4.8053 4.8053 5.5673 5.5673 5.7476 5.7476 9.0277 9.0277 10.1068 10.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801 0.3462 ( 2305 PWs) bands (ev): -10.6939 -10.6939 -10.5929 -10.5929 -0.6032 -0.6032 -0.1299 -0.1299 0.5721 0.5721 0.9639 0.9639 1.0640 1.0640 1.2777 1.2777 4.3065 4.3065 4.7032 4.7032 4.7930 4.7930 5.3714 5.3714 5.5416 5.5416 10.1945 10.1945 11.5741 11.5741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801 0.6002 ( 2305 PWs) bands (ev): -10.8127 -10.8127 -10.6138 -10.6138 -0.5750 -0.5750 -0.0644 -0.0644 0.5531 0.5531 1.1142 1.1142 1.3661 1.3661 1.5126 1.5126 4.1728 4.1728 4.6993 4.6993 4.8134 4.8134 5.4204 5.4204 5.4465 5.4465 9.9839 9.9839 11.2516 11.2516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801 0.8541 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801 1.1080 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3246 4.3246 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801-0.6694 ( 2307 PWs) bands (ev): -10.7960 -10.7960 -10.6284 -10.6284 -0.7878 -0.7878 -0.3460 -0.3460 1.1399 1.1399 1.2037 1.2037 1.3942 1.3942 1.5031 1.5031 4.1177 4.1177 4.6886 4.6886 4.7806 4.7806 5.5329 5.5329 5.5956 5.5956 9.3510 9.3510 10.3944 10.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801-0.4155 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801-0.1616 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9801 0.0923 ( 2306 PWs) bands (ev): -10.5938 -10.5938 -10.5923 -10.5923 -0.3940 -0.3940 -0.0856 -0.0856 0.2536 0.2536 0.5472 0.5472 1.0817 1.0817 1.1496 1.1496 4.5007 4.5007 4.6835 4.6835 4.7658 4.7658 5.3445 5.3445 5.5351 5.5351 10.3892 10.3892 11.8177 11.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062 0.2308 ( 2305 PWs) bands (ev): -10.7203 -10.7203 -10.5657 -10.5657 -0.5010 -0.5010 -0.1346 -0.1346 0.4384 0.4384 0.8441 0.8441 1.0979 1.0979 1.3530 1.3530 4.4695 4.4695 4.6213 4.6213 4.7704 4.7704 5.3340 5.3340 5.5698 5.5698 10.1837 10.1837 11.7544 11.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062 0.4847 ( 2305 PWs) bands (ev): -10.8853 -10.8853 -10.6392 -10.6392 -0.4052 -0.4052 0.0127 0.0127 0.6517 0.6517 1.0629 1.0629 1.3418 1.3418 1.6126 1.6126 4.3238 4.3238 4.6227 4.6227 4.7894 4.7894 5.3142 5.3142 5.4514 5.4514 10.1142 10.1142 11.9826 11.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062 0.7386 ( 2333 PWs) bands (ev): -11.0246 -11.0246 -10.7303 -10.7303 -0.3250 -0.3250 0.2852 0.2852 0.8269 0.8269 1.2238 1.2238 1.6516 1.6516 1.7664 1.7664 4.2297 4.2297 4.6182 4.6182 4.7676 4.7676 5.2185 5.2185 5.4560 5.4560 9.9324 9.9324 11.7044 11.7044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062 0.9926 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062-0.7848 ( 2306 PWs) bands (ev): -10.9849 -10.9849 -10.7730 -10.7730 -0.2474 -0.2474 0.0283 0.0283 1.1433 1.1433 1.2127 1.2127 1.6129 1.6129 1.7012 1.7012 4.2334 4.2334 4.6068 4.6068 4.7269 4.7269 5.3350 5.3350 5.4800 5.4800 9.8816 9.8816 11.0856 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062-0.5309 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062-0.2770 ( 2300 PWs) bands (ev): -10.6643 -10.6643 -10.6222 -10.6222 -0.6019 -0.6019 -0.2833 -0.2833 0.6583 0.6583 0.7853 0.7853 1.1960 1.1960 1.4677 1.4677 4.4506 4.4506 4.5883 4.5883 4.7669 4.7669 5.4304 5.4304 5.4834 5.4834 10.0150 10.0150 11.3753 11.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.2062-0.0231 ( 2300 PWs) bands (ev): -10.6241 -10.6241 -10.5601 -10.5601 -0.6131 -0.6131 -0.1422 -0.1422 0.2870 0.2870 0.6662 0.6662 1.1989 1.1989 1.2743 1.2743 4.4639 4.4639 4.6736 4.6736 4.7565 4.7565 5.4086 5.4086 5.5473 5.5473 10.0412 10.0412 11.4432 11.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324 0.1154 ( 2303 PWs) bands (ev): -10.7190 -10.7190 -10.5632 -10.5632 -0.8764 -0.8764 -0.3432 -0.3432 0.8910 0.8910 1.0475 1.0475 1.2430 1.2430 1.4052 1.4052 4.2392 4.2392 4.6877 4.6877 4.7825 4.7825 5.4641 5.4641 5.6780 5.6780 9.4498 9.4498 10.6123 10.6123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324 0.3693 ( 2295 PWs) bands (ev): -10.8762 -10.8762 -10.6479 -10.6479 -0.4483 -0.4483 -0.1873 -0.1873 0.9689 0.9689 1.0343 1.0343 1.3301 1.3301 1.6490 1.6490 4.3245 4.3245 4.5866 4.5866 4.7733 4.7733 5.4030 5.4030 5.5011 5.5011 9.8813 9.8813 11.0345 11.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324 0.6232 ( 2307 PWs) bands (ev): -11.0642 -11.0642 -10.7851 -10.7851 -0.2364 -0.2364 0.3253 0.3253 1.1299 1.1299 1.1825 1.1825 1.6358 1.6358 1.8108 1.8108 4.3838 4.3838 4.4623 4.4623 4.7328 4.7328 5.2886 5.2886 5.4276 5.4276 9.9301 9.9301 11.6402 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324 0.8771 ( 2306 PWs) bands (ev): -11.1767 -11.1767 -10.8929 -10.8929 -0.1578 -0.1578 0.6591 0.6591 1.2469 1.2469 1.4547 1.4547 1.7889 1.7889 1.9975 1.9975 4.3203 4.3203 4.4432 4.4432 4.6110 4.6110 5.3310 5.3310 5.4946 5.4946 9.6530 9.6530 10.8152 10.8152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324-0.9002 ( 2299 PWs) bands (ev): -11.1584 -11.1584 -10.9130 -10.9130 -0.0832 -0.0832 0.5893 0.5893 1.2357 1.2357 1.5111 1.5111 1.7073 1.7073 2.0125 2.0125 4.3249 4.3249 4.4392 4.4392 4.6066 4.6066 5.3558 5.3558 5.4901 5.4901 9.7147 9.7147 10.7802 10.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324-0.6463 ( 2306 PWs) bands (ev): -11.0176 -11.0176 -10.8356 -10.8356 -0.1112 -0.1112 0.1954 0.1954 1.1854 1.1854 1.2775 1.2775 1.5294 1.5294 1.7601 1.7601 4.3833 4.3833 4.4564 4.4564 4.7422 4.7422 5.2717 5.2717 5.4369 5.4369 10.0145 10.0145 11.6816 11.6816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324-0.3924 ( 2305 PWs) bands (ev): -10.8241 -10.8241 -10.7030 -10.7030 -0.4773 -0.4773 -0.1818 -0.1818 1.0486 1.0486 1.1408 1.1408 1.2288 1.2288 1.6230 1.6230 4.3070 4.3070 4.5874 4.5874 4.7810 4.7810 5.4113 5.4113 5.4352 5.4352 9.8862 9.8862 11.3044 11.3044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4324-0.1385 ( 2304 PWs) bands (ev): -10.6949 -10.6949 -10.5882 -10.5882 -0.8935 -0.8935 -0.3465 -0.3465 0.9373 0.9373 1.0312 1.0312 1.2488 1.2488 1.4181 1.4181 4.2298 4.2298 4.6863 4.6863 4.7817 4.7817 5.4783 5.4783 5.6303 5.6303 9.4452 9.4452 10.7086 10.7086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1507 0.9233 ( 2320 PWs) bands (ev): -10.7123 -10.7123 -10.5674 -10.5674 -1.0736 -1.0736 -0.4543 -0.4543 1.2123 1.2123 1.2303 1.2303 1.3297 1.3297 1.3428 1.3428 4.0634 4.0634 4.7110 4.7110 4.8053 4.8053 5.5673 5.5673 5.7476 5.7476 9.0277 9.0277 10.1068 10.1068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1507 1.1772 ( 2307 PWs) bands (ev): -10.7960 -10.7960 -10.6284 -10.6284 -0.7878 -0.7878 -0.3460 -0.3460 1.1399 1.1399 1.2037 1.2037 1.3942 1.3942 1.5031 1.5031 4.1177 4.1177 4.6886 4.6886 4.7806 4.7806 5.5329 5.5329 5.5956 5.5956 9.3510 9.3510 10.3944 10.3944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1507 1.4311 ( 2306 PWs) bands (ev): -10.9849 -10.9849 -10.7730 -10.7730 -0.2474 -0.2474 0.0283 0.0283 1.1433 1.1433 1.2127 1.2127 1.6129 1.6129 1.7012 1.7012 4.2334 4.2334 4.6068 4.6068 4.7269 4.7269 5.3350 5.3350 5.4800 5.4800 9.8816 9.8816 11.0856 11.0856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1507 1.6851 ( 2299 PWs) bands (ev): -11.1584 -11.1584 -10.9130 -10.9130 -0.0832 -0.0832 0.5893 0.5893 1.2357 1.2357 1.5111 1.5111 1.7073 1.7073 2.0125 2.0125 4.3249 4.3249 4.4392 4.4392 4.6066 4.6066 5.3558 5.3558 5.4901 5.4901 9.7147 9.7147 10.7802 10.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1507-0.0923 ( 2304 PWs) bands (ev): -11.2265 -11.2265 -10.9698 -10.9698 -0.0767 -0.0767 0.9684 0.9684 1.2221 1.2221 1.2759 1.2759 2.1176 2.1176 2.2092 2.2092 4.3229 4.3229 4.3333 4.3333 4.4964 4.4964 5.5116 5.5116 5.5212 5.5212 9.4548 9.4548 10.1559 10.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.0286 ev ! total energy = -130.48653834 Ry Harris-Foulkes estimate = -130.48653834 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.62210704 Ry hartree contribution = 27.33117966 Ry xc contribution = -52.27900860 Ry ewald contribution = -80.91660236 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file FeCl2.save init_run : 6.24s CPU 6.48s WALL ( 1 calls) electrons : 213.28s CPU 224.42s WALL ( 1 calls) Called by init_run: wfcinit : 6.03s CPU 6.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 173.20s CPU 183.73s WALL ( 12 calls) sum_band : 39.41s CPU 39.80s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.56s CPU 0.57s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.42s WALL ( 6500 calls) cegterg : 167.00s CPU 169.07s WALL ( 3120 calls) Called by sum_band: sum_band:bec : 9.39s CPU 9.36s WALL ( 3120 calls) addusdens : 0.28s CPU 0.30s WALL ( 12 calls) Called by *egterg: h_psi : 136.05s CPU 137.88s WALL ( 11332 calls) s_psi : 3.28s CPU 3.32s WALL ( 11332 calls) g_psi : 0.14s CPU 0.11s WALL ( 7952 calls) cdiaghg : 26.37s CPU 26.65s WALL ( 10812 calls) cegterg:over : 1.97s CPU 2.01s WALL ( 7952 calls) cegterg:upda : 1.44s CPU 1.47s WALL ( 7952 calls) cegterg:last : 0.72s CPU 0.78s WALL ( 3120 calls) cdiaghg:chol : 1.55s CPU 1.48s WALL ( 10812 calls) cdiaghg:inve : 0.30s CPU 0.35s WALL ( 10812 calls) cdiaghg:para : 1.73s CPU 1.82s WALL ( 21624 calls) Called by h_psi: h_psi:vloc : 128.45s CPU 129.99s WALL ( 11332 calls) h_psi:vnl : 7.52s CPU 7.80s WALL ( 11332 calls) add_vuspsi : 4.14s CPU 4.24s WALL ( 11332 calls) General routines calbec : 4.59s CPU 4.83s WALL ( 14452 calls) fft : 0.10s CPU 0.11s WALL ( 366 calls) ffts : 0.04s CPU 0.02s WALL ( 96 calls) fftw : 147.13s CPU 148.74s WALL ( 1096108 calls) interpolate : 0.09s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 38.38s CPU 38.87s WALL ( 1096570 calls) PWSCF : 3m46.43s CPU 4m11.19s WALL This run was terminated on: 16:50:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=