Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:44: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 125 39 12 4298 742 131 Max 126 40 13 4301 762 134 Sum 4535 1413 443 154793 27041 4769 bravais-lattice index = 14 lattice parameter (alat) = 12.5252 a.u. unit-cell volume = 567.4719 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.525150 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.822419 celldm(5)= 0.822419 celldm(6)= 0.822419 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.822419 0.568882 0.000000 ) a(3) = ( 0.822419 0.256724 0.507661 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.445677 -0.888938 ) b(2) = ( 0.000000 1.757834 -0.888938 ) b(3) = ( 0.000000 0.000000 1.969820 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Br 7.00 79.90400 Br( 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2814029), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5628058), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8442087), wk = 0.0058309 k( 5) = ( 0.0000000 0.2511192 -0.1269912), wk = 0.0058309 k( 6) = ( 0.0000000 0.2511192 0.1544117), wk = 0.0058309 k( 7) = ( 0.0000000 0.2511192 0.4358146), wk = 0.0058309 k( 8) = ( 0.0000000 0.2511192 0.7172175), wk = 0.0058309 k( 9) = ( 0.0000000 0.2511192 -0.9711998), wk = 0.0058309 k( 10) = ( 0.0000000 0.2511192 -0.6897969), wk = 0.0058309 k( 11) = ( 0.0000000 0.2511192 -0.4083941), wk = 0.0058309 k( 12) = ( 0.0000000 0.5022383 -0.2539823), wk = 0.0058309 k( 13) = ( 0.0000000 0.5022383 0.0274206), wk = 0.0058309 k( 14) = ( 0.0000000 0.5022383 0.3088234), wk = 0.0058309 k( 15) = ( 0.0000000 0.5022383 0.5902263), wk = 0.0058309 k( 16) = ( 0.0000000 0.5022383 -1.0981910), wk = 0.0058309 k( 17) = ( 0.0000000 0.5022383 -0.8167881), wk = 0.0058309 k( 18) = ( 0.0000000 0.5022383 -0.5353852), wk = 0.0058309 k( 19) = ( 0.0000000 0.7533575 -0.3809735), wk = 0.0058309 k( 20) = ( 0.0000000 0.7533575 -0.0995706), wk = 0.0058309 k( 21) = ( 0.0000000 0.7533575 0.1818323), wk = 0.0058309 k( 22) = ( 0.0000000 0.7533575 0.4632352), wk = 0.0058309 k( 23) = ( 0.0000000 0.7533575 -1.2251822), wk = 0.0058309 k( 24) = ( 0.0000000 0.7533575 -0.9437793), wk = 0.0058309 k( 25) = ( 0.0000000 0.7533575 -0.6623764), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2065252 -0.1269912), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2065252 0.1544117), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2065252 0.4358146), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2065252 0.7172175), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2065252 -0.9711998), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2065252 -0.6897969), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2065252 -0.4083941), wk = 0.0058309 k( 33) = ( 0.1428571 0.0445939 -0.2539823), wk = 0.0058309 k( 34) = ( 0.1428571 0.0445939 0.0274206), wk = 0.0058309 k( 35) = ( 0.1428571 0.0445939 0.3088234), wk = 0.0058309 k( 36) = ( 0.1428571 0.0445939 0.5902263), wk = 0.0058309 k( 37) = ( 0.1428571 0.0445939 -1.0981910), wk = 0.0058309 k( 38) = ( 0.1428571 0.0445939 -0.8167881), wk = 0.0058309 k( 39) = ( 0.1428571 0.0445939 -0.5353852), wk = 0.0058309 k( 40) = ( 0.1428571 0.2957131 -0.3809735), wk = 0.0058309 k( 41) = ( 0.1428571 0.2957131 -0.0995706), wk = 0.0058309 k( 42) = ( 0.1428571 0.2957131 0.1818323), wk = 0.0058309 k( 43) = ( 0.1428571 0.2957131 0.4632352), wk = 0.0058309 k( 44) = ( 0.1428571 0.2957131 -1.2251822), wk = 0.0058309 k( 45) = ( 0.1428571 0.2957131 -0.9437793), wk = 0.0058309 k( 46) = ( 0.1428571 0.2957131 -0.6623764), wk = 0.0058309 k( 47) = ( 0.1428571 0.5468322 -0.5079647), wk = 0.0058309 k( 48) = ( 0.1428571 0.5468322 -0.2265618), wk = 0.0058309 k( 49) = ( 0.1428571 0.5468322 0.0548411), wk = 0.0058309 k( 50) = ( 0.1428571 0.5468322 0.3362440), wk = 0.0058309 k( 51) = ( 0.1428571 0.5468322 -1.3521733), wk = 0.0058309 k( 52) = ( 0.1428571 0.5468322 -1.0707704), wk = 0.0058309 k( 53) = ( 0.1428571 0.5468322 -0.7893676), wk = 0.0058309 k( 54) = ( 0.1428571 -0.9598827 0.2539823), wk = 0.0058309 k( 55) = ( 0.1428571 -0.9598827 0.5353852), wk = 0.0058309 k( 56) = ( 0.1428571 -0.9598827 0.8167881), wk = 0.0058309 k( 57) = ( 0.1428571 -0.9598827 1.0981910), wk = 0.0058309 k( 58) = ( 0.1428571 -0.9598827 -0.5902263), wk = 0.0058309 k( 59) = ( 0.1428571 -0.9598827 -0.3088234), wk = 0.0058309 k( 60) = ( 0.1428571 -0.9598827 -0.0274206), wk = 0.0058309 k( 61) = ( 0.1428571 -0.7087635 0.1269912), wk = 0.0058309 k( 62) = ( 0.1428571 -0.7087635 0.4083941), wk = 0.0058309 k( 63) = ( 0.1428571 -0.7087635 0.6897969), wk = 0.0058309 k( 64) = ( 0.1428571 -0.7087635 0.9711998), wk = 0.0058309 k( 65) = ( 0.1428571 -0.7087635 -0.7172175), wk = 0.0058309 k( 66) = ( 0.1428571 -0.7087635 -0.4358146), wk = 0.0058309 k( 67) = ( 0.1428571 -0.7087635 -0.1544117), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4576444 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4576444 0.2814029), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4576444 0.5628058), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4576444 0.8442087), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4576444 -0.8442087), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4576444 -0.5628058), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4576444 -0.2814029), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4130504 -0.2539823), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4130504 0.0274206), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4130504 0.3088234), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4130504 0.5902263), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4130504 -1.0981910), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4130504 -0.8167881), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4130504 -0.5353852), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1619313 -0.3809735), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1619313 -0.0995706), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1619313 0.1818323), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1619313 0.4632352), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1619313 -1.2251822), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1619313 -0.9437793), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1619313 -0.6623764), wk = 0.0058309 k( 89) = ( 0.2857143 0.0891879 -0.5079647), wk = 0.0058309 k( 90) = ( 0.2857143 0.0891879 -0.2265618), wk = 0.0058309 k( 91) = ( 0.2857143 0.0891879 0.0548411), wk = 0.0058309 k( 92) = ( 0.2857143 0.0891879 0.3362440), wk = 0.0058309 k( 93) = ( 0.2857143 0.0891879 -1.3521733), wk = 0.0058309 k( 94) = ( 0.2857143 0.0891879 -1.0707704), wk = 0.0058309 k( 95) = ( 0.2857143 0.0891879 -0.7893676), wk = 0.0058309 k( 96) = ( 0.2857143 0.3403070 -0.6349558), wk = 0.0058309 k( 97) = ( 0.2857143 0.3403070 -0.3535529), wk = 0.0058309 k( 98) = ( 0.2857143 0.3403070 -0.0721501), wk = 0.0058309 k( 99) = ( 0.2857143 0.3403070 0.2092528), wk = 0.0058309 k( 100) = ( 0.2857143 0.3403070 -1.4791645), wk = 0.0058309 k( 101) = ( 0.2857143 0.3403070 -1.1977616), wk = 0.0058309 k( 102) = ( 0.2857143 0.3403070 -0.9163587), wk = 0.0058309 k( 103) = ( 0.2857143 -1.1664079 0.1269912), wk = 0.0058309 k( 104) = ( 0.2857143 -1.1664079 0.4083941), wk = 0.0058309 k( 105) = ( 0.2857143 -1.1664079 0.6897969), wk = 0.0058309 k( 106) = ( 0.2857143 -1.1664079 0.9711998), wk = 0.0058309 k( 107) = ( 0.2857143 -1.1664079 -0.7172175), wk = 0.0058309 k( 108) = ( 0.2857143 -1.1664079 -0.4358146), wk = 0.0058309 k( 109) = ( 0.2857143 -1.1664079 -0.1544117), wk = 0.0058309 k( 110) = ( 0.2857143 -0.9152887 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.9152887 0.2814029), wk = 0.0058309 k( 112) = ( 0.2857143 -0.9152887 0.5628058), wk = 0.0058309 k( 113) = ( 0.2857143 -0.9152887 0.8442087), wk = 0.0058309 k( 114) = ( 0.2857143 -0.9152887 -0.8442087), wk = 0.0058309 k( 115) = ( 0.2857143 -0.9152887 -0.5628058), wk = 0.0058309 k( 116) = ( 0.2857143 -0.9152887 -0.2814029), wk = 0.0058309 k( 117) = ( 0.2857143 -0.6641696 -0.1269912), wk = 0.0058309 k( 118) = ( 0.2857143 -0.6641696 0.1544117), wk = 0.0058309 k( 119) = ( 0.2857143 -0.6641696 0.4358146), wk = 0.0058309 k( 120) = ( 0.2857143 -0.6641696 0.7172175), wk = 0.0058309 k( 121) = ( 0.2857143 -0.6641696 -0.9711998), wk = 0.0058309 k( 122) = ( 0.2857143 -0.6641696 -0.6897969), wk = 0.0058309 k( 123) = ( 0.2857143 -0.6641696 -0.4083941), wk = 0.0058309 k( 124) = ( 0.4285714 -0.6195756 -0.3809735), wk = 0.0058309 k( 125) = ( 0.4285714 -0.6195756 -0.0995706), wk = 0.0058309 k( 126) = ( 0.4285714 -0.6195756 0.1818323), wk = 0.0058309 k( 127) = ( 0.4285714 -0.6195756 0.4632352), wk = 0.0058309 k( 128) = ( 0.4285714 -0.6195756 -1.2251822), wk = 0.0058309 k( 129) = ( 0.4285714 -0.6195756 -0.9437793), wk = 0.0058309 k( 130) = ( 0.4285714 -0.6195756 -0.6623764), wk = 0.0058309 k( 131) = ( 0.4285714 -0.3684565 -0.5079647), wk = 0.0058309 k( 132) = ( 0.4285714 -0.3684565 -0.2265618), wk = 0.0058309 k( 133) = ( 0.4285714 -0.3684565 0.0548411), wk = 0.0058309 k( 134) = ( 0.4285714 -0.3684565 0.3362440), wk = 0.0058309 k( 135) = ( 0.4285714 -0.3684565 -1.3521733), wk = 0.0058309 k( 136) = ( 0.4285714 -0.3684565 -1.0707704), wk = 0.0058309 k( 137) = ( 0.4285714 -0.3684565 -0.7893676), wk = 0.0058309 k( 138) = ( 0.4285714 -0.1173373 -0.6349558), wk = 0.0058309 k( 139) = ( 0.4285714 -0.1173373 -0.3535529), wk = 0.0058309 k( 140) = ( 0.4285714 -0.1173373 -0.0721501), wk = 0.0058309 k( 141) = ( 0.4285714 -0.1173373 0.2092528), wk = 0.0058309 k( 142) = ( 0.4285714 -0.1173373 -1.4791645), wk = 0.0058309 k( 143) = ( 0.4285714 -0.1173373 -1.1977616), wk = 0.0058309 k( 144) = ( 0.4285714 -0.1173373 -0.9163587), wk = 0.0058309 k( 145) = ( 0.4285714 0.1337818 -0.7619470), wk = 0.0058309 k( 146) = ( 0.4285714 0.1337818 -0.4805441), wk = 0.0058309 k( 147) = ( 0.4285714 0.1337818 -0.1991412), wk = 0.0058309 k( 148) = ( 0.4285714 0.1337818 0.0822617), wk = 0.0058309 k( 149) = ( 0.4285714 0.1337818 -1.6061557), wk = 0.0058309 k( 150) = ( 0.4285714 0.1337818 -1.3247528), wk = 0.0058309 k( 151) = ( 0.4285714 0.1337818 -1.0433499), wk = 0.0058309 k( 152) = ( 0.4285714 -1.3729331 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.3729331 0.2814029), wk = 0.0058309 k( 154) = ( 0.4285714 -1.3729331 0.5628058), wk = 0.0058309 k( 155) = ( 0.4285714 -1.3729331 0.8442087), wk = 0.0058309 k( 156) = ( 0.4285714 -1.3729331 -0.8442087), wk = 0.0058309 k( 157) = ( 0.4285714 -1.3729331 -0.5628058), wk = 0.0058309 k( 158) = ( 0.4285714 -1.3729331 -0.2814029), wk = 0.0058309 k( 159) = ( 0.4285714 -1.1218140 -0.1269912), wk = 0.0058309 k( 160) = ( 0.4285714 -1.1218140 0.1544117), wk = 0.0058309 k( 161) = ( 0.4285714 -1.1218140 0.4358146), wk = 0.0058309 k( 162) = ( 0.4285714 -1.1218140 0.7172175), wk = 0.0058309 k( 163) = ( 0.4285714 -1.1218140 -0.9711998), wk = 0.0058309 k( 164) = ( 0.4285714 -1.1218140 -0.6897969), wk = 0.0058309 k( 165) = ( 0.4285714 -1.1218140 -0.4083941), wk = 0.0058309 k( 166) = ( 0.4285714 -0.8706948 -0.2539823), wk = 0.0058309 k( 167) = ( 0.4285714 -0.8706948 0.0274206), wk = 0.0058309 k( 168) = ( 0.4285714 -0.8706948 0.3088234), wk = 0.0058309 k( 169) = ( 0.4285714 -0.8706948 0.5902263), wk = 0.0058309 k( 170) = ( 0.4285714 -0.8706948 -1.0981910), wk = 0.0058309 k( 171) = ( 0.4285714 -0.8706948 -0.8167881), wk = 0.0058309 k( 172) = ( 0.4285714 -0.8706948 -0.5353852), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 154793 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 27041 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 200, 34) NL pseudopotentials 0.09 Mb ( 100, 62) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.03 Mb ( 4300) G-vector shells 0.03 Mb ( 3519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 200, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.06 Mb ( 62, 2, 34) Arrays for rho mixing 4.27 Mb ( 34992, 8) Initial potential from superposition of free atoms starting charge 25.99609, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 4.4 total cpu time spent up to now is 48.2 secs total energy = -160.19616135 Ry Harris-Foulkes estimate = -160.21706552 Ry estimated scf accuracy < 0.04284130 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.5 secs total energy = -160.20375426 Ry Harris-Foulkes estimate = -160.20768148 Ry estimated scf accuracy < 0.00636009 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs total energy = -160.20538193 Ry Harris-Foulkes estimate = -160.20598993 Ry estimated scf accuracy < 0.00119104 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-06, avg # of iterations = 3.2 total cpu time spent up to now is 111.5 secs total energy = -160.20568104 Ry Harris-Foulkes estimate = -160.20578202 Ry estimated scf accuracy < 0.00023720 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 128.0 secs total energy = -160.20573149 Ry Harris-Foulkes estimate = -160.20573585 Ry estimated scf accuracy < 0.00001024 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-08, avg # of iterations = 2.9 total cpu time spent up to now is 145.4 secs total energy = -160.20573400 Ry Harris-Foulkes estimate = -160.20573392 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 3.2 total cpu time spent up to now is 168.5 secs total energy = -160.20573415 Ry Harris-Foulkes estimate = -160.20573417 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 185.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -10.1307 -10.1307 -9.4721 -9.4721 -3.5092 -3.5092 -3.4427 -3.4427 -2.9285 -2.9285 -2.7129 -2.7129 -2.6923 -2.6923 0.2592 0.2592 3.0323 3.0323 3.4926 3.4926 3.5332 3.5332 3.7441 3.7441 3.8111 3.8111 6.7213 6.7213 9.1508 9.1508 11.7019 11.7019 11.9752 11.9752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2814 ( 3409 PWs) bands (ev): -10.0404 -10.0404 -9.4669 -9.4669 -3.4837 -3.4837 -3.4134 -3.4134 -2.8876 -2.8876 -2.7134 -2.7134 -2.6793 -2.6793 0.3357 0.3357 2.5419 2.5419 2.9267 2.9267 3.2562 3.2562 3.5791 3.5791 3.7602 3.7602 7.4993 7.4993 9.8597 9.8597 11.0610 11.0610 12.1873 12.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5628 ( 3385 PWs) bands (ev): -9.8210 -9.8210 -9.4593 -9.4593 -3.4583 -3.4583 -3.3267 -3.3267 -2.8441 -2.8441 -2.6595 -2.6595 -2.6411 -2.6411 0.4396 0.4396 1.6190 1.6190 2.1080 2.1080 2.7809 2.7809 3.3739 3.3739 3.6140 3.6140 8.1890 8.1890 10.2083 10.2083 11.7469 11.7469 12.7238 12.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8442 ( 3374 PWs) bands (ev): -9.6103 -9.6103 -9.4728 -9.4728 -3.4544 -3.4544 -3.2608 -3.2608 -2.8485 -2.8485 -2.6180 -2.6180 -2.5458 -2.5458 0.3041 0.3041 1.0235 1.0235 1.9770 1.9770 2.5034 2.5034 3.0362 3.0362 3.4826 3.4826 8.0262 8.0262 10.2988 10.2988 12.0222 12.0222 12.6222 12.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511-0.1270 ( 3409 PWs) bands (ev): -10.0404 -10.0404 -9.4669 -9.4669 -3.4837 -3.4837 -3.4134 -3.4134 -2.8876 -2.8876 -2.7134 -2.7134 -2.6793 -2.6793 0.3357 0.3357 2.5419 2.5419 2.9267 2.9267 3.2562 3.2562 3.5791 3.5791 3.7602 3.7602 7.4993 7.4993 9.8597 9.8597 11.0610 11.0610 12.1873 12.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511 0.1544 ( 3402 PWs) bands (ev): -10.0329 -10.0329 -9.4763 -9.4763 -3.4826 -3.4826 -3.4131 -3.4131 -2.8858 -2.8858 -2.7149 -2.7149 -2.6777 -2.6777 0.3546 0.3546 2.4859 2.4859 2.9231 2.9231 3.1986 3.1986 3.6136 3.6136 3.8325 3.8325 7.5255 7.5255 9.8064 9.8064 11.0299 11.0299 12.2391 12.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511 0.4358 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511 0.7172 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511-0.9712 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511-0.6898 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2511-0.4084 ( 3393 PWs) bands (ev): -9.8906 -9.8906 -9.4539 -9.4539 -3.4560 -3.4560 -3.3547 -3.3547 -2.8345 -2.8345 -2.7078 -2.7078 -2.6410 -2.6410 0.4212 0.4212 1.9109 1.9109 2.1609 2.1609 2.9719 2.9719 3.2180 3.2180 3.8649 3.8649 8.1815 8.1815 10.4913 10.4913 10.8537 10.8537 12.5070 12.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022-0.2540 ( 3385 PWs) bands (ev): -9.8210 -9.8210 -9.4593 -9.4593 -3.4583 -3.4583 -3.3267 -3.3267 -2.8441 -2.8441 -2.6595 -2.6595 -2.6411 -2.6411 0.4396 0.4396 1.6190 1.6190 2.1080 2.1080 2.7809 2.7809 3.3739 3.3739 3.6140 3.6140 8.1890 8.1890 10.2083 10.2083 11.7469 11.7469 12.7239 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022 0.0274 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022 0.3088 ( 3392 PWs) bands (ev): -9.7973 -9.7973 -9.4855 -9.4855 -3.4547 -3.4547 -3.3231 -3.3231 -2.8368 -2.8368 -2.6625 -2.6625 -2.6383 -2.6383 0.3723 0.3723 1.4121 1.4121 2.2616 2.2616 2.6808 2.6808 3.5765 3.5765 3.8937 3.8937 8.0143 8.0143 9.6506 9.6506 11.7280 11.7280 12.5175 12.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022 0.5902 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022-1.0982 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6467 12.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022-0.8168 ( 3394 PWs) bands (ev): -9.5338 -9.5338 -9.4678 -9.4678 -3.3755 -3.3755 -3.2871 -3.2871 -2.7473 -2.7473 -2.6441 -2.6441 -2.5846 -2.5846 0.2840 0.2840 1.3059 1.3059 1.5665 1.5665 1.8164 1.8164 2.8884 2.8884 3.6095 3.6095 8.4079 8.4079 10.9121 10.9121 12.0403 12.0403 12.7606 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5022-0.5354 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534-0.3810 ( 3374 PWs) bands (ev): -9.6103 -9.6103 -9.4728 -9.4728 -3.4544 -3.4544 -3.2608 -3.2608 -2.8485 -2.8485 -2.6180 -2.6180 -2.5458 -2.5458 0.3041 0.3041 1.0235 1.0235 1.9770 1.9770 2.5034 2.5034 3.0362 3.0362 3.4826 3.4826 8.0262 8.0262 10.2988 10.2988 12.0222 12.0222 12.6221 12.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534-0.0996 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534 0.1818 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534 0.4632 ( 3380 PWs) bands (ev): -9.5842 -9.5842 -9.4978 -9.4978 -3.4516 -3.4516 -3.2501 -3.2501 -2.8407 -2.8407 -2.6104 -2.6104 -2.5407 -2.5407 0.0476 0.0476 0.7325 0.7325 2.1616 2.1616 2.5184 2.5184 3.5933 3.5933 3.9299 3.9299 7.4008 7.4008 9.5059 9.5059 11.5883 11.5883 12.2089 12.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534-1.2252 ( 3372 PWs) bands (ev): -9.5323 -9.5323 -9.4923 -9.4923 -3.4211 -3.4211 -3.2556 -3.2556 -2.8038 -2.8038 -2.6160 -2.6160 -2.5489 -2.5489 0.0340 0.0340 0.7851 0.7851 1.8732 1.8732 2.4950 2.4950 3.3542 3.3542 3.7292 3.7292 7.6476 7.6476 10.0793 10.0793 11.4043 11.4043 12.1099 12.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534-0.9438 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6467 12.6467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7534-0.6624 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065-0.1270 ( 3409 PWs) bands (ev): -10.0404 -10.0404 -9.4669 -9.4669 -3.4837 -3.4837 -3.4134 -3.4134 -2.8876 -2.8876 -2.7134 -2.7134 -2.6793 -2.6793 0.3357 0.3357 2.5419 2.5419 2.9267 2.9267 3.2562 3.2562 3.5791 3.5791 3.7602 3.7602 7.4993 7.4993 9.8597 9.8597 11.0610 11.0610 12.1873 12.1873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065 0.1544 ( 3402 PWs) bands (ev): -10.0329 -10.0329 -9.4763 -9.4763 -3.4826 -3.4826 -3.4131 -3.4131 -2.8858 -2.8858 -2.7149 -2.7149 -2.6777 -2.6777 0.3546 0.3546 2.4859 2.4859 2.9231 2.9231 3.1986 3.1986 3.6136 3.6136 3.8325 3.8325 7.5255 7.5255 9.8064 9.8064 11.0299 11.0299 12.2391 12.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065 0.4358 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065 0.7172 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065-0.9712 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065-0.6898 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2065-0.4084 ( 3393 PWs) bands (ev): -9.8906 -9.8906 -9.4539 -9.4539 -3.4560 -3.4560 -3.3547 -3.3547 -2.8345 -2.8345 -2.7078 -2.7078 -2.6410 -2.6410 0.4212 0.4212 1.9109 1.9109 2.1609 2.1609 2.9719 2.9719 3.2180 3.2180 3.8649 3.8649 8.1815 8.1815 10.4913 10.4913 10.8537 10.8537 12.5070 12.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446-0.2540 ( 3402 PWs) bands (ev): -10.0329 -10.0329 -9.4763 -9.4763 -3.4826 -3.4826 -3.4131 -3.4131 -2.8858 -2.8858 -2.7149 -2.7149 -2.6777 -2.6777 0.3546 0.3546 2.4859 2.4859 2.9231 2.9231 3.1986 3.1986 3.6136 3.6136 3.8325 3.8325 7.5255 7.5255 9.8064 9.8064 11.0299 11.0299 12.2391 12.2391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446 0.0274 ( 3414 PWs) bands (ev): -10.1074 -10.1074 -9.5022 -9.5022 -3.5090 -3.5090 -3.4404 -3.4404 -2.9252 -2.9252 -2.7127 -2.7127 -2.6900 -2.6900 0.3452 0.3452 2.9608 2.9608 3.4831 3.4831 3.4960 3.4960 3.5667 3.5667 3.8469 3.8469 6.9877 6.9877 9.1724 9.1724 11.7444 11.7444 12.0229 12.0229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446 0.3088 ( 3397 PWs) bands (ev): -10.0055 -10.0055 -9.5097 -9.5097 -3.4850 -3.4850 -3.4123 -3.4123 -2.8860 -2.8860 -2.7135 -2.7135 -2.6763 -2.6763 0.4416 0.4416 2.5057 2.5057 2.9466 2.9466 3.2340 3.2340 3.4616 3.4616 3.6681 3.6681 7.7418 7.7418 9.9355 9.9355 11.2719 11.2719 12.1995 12.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446 0.5902 ( 3389 PWs) bands (ev): -9.7867 -9.7867 -9.4968 -9.4968 -3.4591 -3.4591 -3.3331 -3.3331 -2.8455 -2.8455 -2.6673 -2.6673 -2.6384 -2.6384 0.4095 0.4095 1.7619 1.7619 2.2791 2.2791 2.7316 2.7316 3.1675 3.1675 3.5700 3.5700 8.1692 8.1692 10.5325 10.5325 11.9645 11.9645 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446-1.0982 ( 3377 PWs) bands (ev): -9.5910 -9.5910 -9.4919 -9.4919 -3.4542 -3.4542 -3.2633 -3.2633 -2.8489 -2.8489 -2.6172 -2.6172 -2.5514 -2.5514 0.2089 0.2089 1.0387 1.0387 2.1827 2.1827 2.5112 2.5112 2.9552 2.9552 3.5255 3.5255 7.9019 7.9019 10.3383 10.3383 11.9608 11.9608 12.2304 12.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446-0.8168 ( 3358 PWs) bands (ev): -9.6158 -9.6158 -9.4671 -9.4671 -3.4534 -3.4534 -3.2548 -3.2548 -2.8453 -2.8453 -2.6155 -2.6155 -2.5401 -2.5401 0.2679 0.2679 0.9227 0.9227 1.9181 1.9181 2.4555 2.4555 3.2938 3.2938 3.6110 3.6110 7.8849 7.8849 10.0837 10.0837 11.9235 11.9235 12.5121 12.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0446-0.5354 ( 3381 PWs) bands (ev): -9.8248 -9.8248 -9.4551 -9.4551 -3.4564 -3.4564 -3.3221 -3.3221 -2.8403 -2.8403 -2.6564 -2.6564 -2.6417 -2.6417 0.4164 0.4164 1.4912 1.4912 2.1023 2.1023 2.7354 2.7354 3.4993 3.4993 3.8176 3.8176 8.1117 8.1117 9.8322 9.8322 11.6870 11.6870 12.6416 12.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957-0.3810 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957-0.0996 ( 3397 PWs) bands (ev): -10.0055 -10.0055 -9.5097 -9.5097 -3.4850 -3.4850 -3.4123 -3.4123 -2.8860 -2.8860 -2.7135 -2.7135 -2.6763 -2.6763 0.4416 0.4416 2.5057 2.5057 2.9466 2.9466 3.2340 3.2340 3.4616 3.4616 3.6681 3.6681 7.7418 7.7418 9.9355 9.9355 11.2719 11.2719 12.1995 12.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957 0.1818 ( 3398 PWs) bands (ev): -9.9851 -9.9851 -9.5343 -9.5343 -3.4828 -3.4828 -3.4118 -3.4118 -2.8821 -2.8821 -2.7165 -2.7165 -2.6732 -2.6732 0.4926 0.4926 2.3438 2.3438 2.9499 2.9499 3.1548 3.1548 3.5224 3.5224 3.8092 3.8092 7.8182 7.8182 9.8082 9.8082 11.1730 11.1730 12.3215 12.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957 0.4632 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957-1.2252 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957-0.9438 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2957-0.6624 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468-0.5080 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468-0.2266 ( 3389 PWs) bands (ev): -9.7867 -9.7867 -9.4968 -9.4968 -3.4591 -3.4591 -3.3331 -3.3331 -2.8455 -2.8455 -2.6673 -2.6673 -2.6384 -2.6384 0.4095 0.4095 1.7619 1.7619 2.2791 2.2791 2.7316 2.7316 3.1675 3.1675 3.5700 3.5700 8.1692 8.1692 10.5325 10.5325 11.9645 11.9645 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468 0.0548 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468 0.3362 ( 3389 PWs) bands (ev): -9.7461 -9.7461 -9.5406 -9.5406 -3.4544 -3.4544 -3.3287 -3.3287 -2.8363 -2.8363 -2.6701 -2.6701 -2.6361 -2.6361 0.3392 0.3392 1.4506 1.4506 2.4138 2.4138 2.7291 2.7291 3.4595 3.4595 3.8401 3.8401 7.9564 7.9564 9.8100 9.8100 11.7947 11.7947 12.4385 12.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468-1.3522 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468-1.0708 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5468-0.7894 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599 0.2540 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599 0.5354 ( 3377 PWs) bands (ev): -9.5910 -9.5910 -9.4919 -9.4919 -3.4542 -3.4542 -3.2633 -3.2633 -2.8489 -2.8489 -2.6172 -2.6172 -2.5514 -2.5514 0.2089 0.2089 1.0387 1.0387 2.1827 2.1827 2.5112 2.5112 2.9552 2.9552 3.5255 3.5255 7.9019 7.9019 10.3383 10.3383 11.9608 11.9608 12.2304 12.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599 0.8168 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599 1.0982 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599-0.5902 ( 3384 PWs) bands (ev): -9.5536 -9.5536 -9.5284 -9.5284 -3.4520 -3.4520 -3.2547 -3.2547 -2.8426 -2.8426 -2.6105 -2.6105 -2.5485 -2.5485 0.0244 0.0244 0.7975 0.7975 2.1902 2.1902 2.6124 2.6124 3.4932 3.4932 3.8321 3.8321 7.3924 7.3924 9.6881 9.6881 11.5614 11.5614 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599-0.3088 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.9599-0.0274 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088 0.1270 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088 0.4084 ( 3358 PWs) bands (ev): -9.6158 -9.6158 -9.4671 -9.4671 -3.4534 -3.4534 -3.2548 -3.2548 -2.8453 -2.8453 -2.6155 -2.6155 -2.5401 -2.5401 0.2679 0.2679 0.9227 0.9227 1.9181 1.9181 2.4555 2.4555 3.2938 3.2938 3.6110 3.6110 7.8849 7.8849 10.0837 10.0837 11.9235 11.9235 12.5121 12.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088 0.6898 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088 0.9712 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088-0.7172 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088-0.4358 ( 3377 PWs) bands (ev): -9.6064 -9.6064 -9.4760 -9.4760 -3.4523 -3.4523 -3.2501 -3.2501 -2.8420 -2.8420 -2.6124 -2.6124 -2.5375 -2.5375 0.1464 0.1464 0.7885 0.7885 2.0712 2.0712 2.4157 2.4157 3.5072 3.5072 3.8308 3.8308 7.6136 7.6136 9.7021 9.7021 11.8092 11.8092 12.3645 12.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7088-0.1544 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576-0.0000 ( 3393 PWs) bands (ev): -9.8906 -9.8906 -9.4539 -9.4539 -3.4560 -3.4560 -3.3547 -3.3547 -2.8345 -2.8345 -2.7078 -2.7078 -2.6410 -2.6410 0.4212 0.4212 1.9109 1.9109 2.1609 2.1609 2.9719 2.9719 3.2180 3.2180 3.8649 3.8649 8.1815 8.1815 10.4913 10.4913 10.8537 10.8537 12.5070 12.5070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576 0.2814 ( 3381 PWs) bands (ev): -9.8248 -9.8248 -9.4551 -9.4551 -3.4564 -3.4564 -3.3221 -3.3221 -2.8403 -2.8403 -2.6564 -2.6564 -2.6417 -2.6417 0.4164 0.4164 1.4912 1.4912 2.1023 2.1023 2.7354 2.7354 3.4993 3.4993 3.8176 3.8176 8.1117 8.1117 9.8322 9.8322 11.6870 11.6870 12.6416 12.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576 0.5628 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576 0.8442 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576-0.8442 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576-0.5628 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4576-0.2814 ( 3381 PWs) bands (ev): -9.8248 -9.8248 -9.4551 -9.4551 -3.4564 -3.4564 -3.3221 -3.3221 -2.8403 -2.8403 -2.6564 -2.6564 -2.6417 -2.6417 0.4164 0.4164 1.4912 1.4912 2.1023 2.1023 2.7354 2.7354 3.4993 3.4993 3.8176 3.8176 8.1117 8.1117 9.8322 9.8322 11.6870 11.6870 12.6416 12.6416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131-0.2540 ( 3385 PWs) bands (ev): -9.8210 -9.8210 -9.4593 -9.4593 -3.4583 -3.4583 -3.3267 -3.3267 -2.8441 -2.8441 -2.6595 -2.6595 -2.6411 -2.6411 0.4396 0.4396 1.6190 1.6190 2.1080 2.1080 2.7809 2.7809 3.3739 3.3739 3.6140 3.6140 8.1890 8.1890 10.2083 10.2083 11.7469 11.7469 12.7238 12.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131 0.0274 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131 0.3088 ( 3392 PWs) bands (ev): -9.7973 -9.7973 -9.4855 -9.4855 -3.4547 -3.4547 -3.3231 -3.3231 -2.8368 -2.8368 -2.6625 -2.6625 -2.6383 -2.6383 0.3723 0.3723 1.4121 1.4121 2.2616 2.2616 2.6808 2.6808 3.5765 3.5765 3.8937 3.8937 8.0143 8.0143 9.6506 9.6506 11.7280 11.7280 12.5174 12.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131 0.5902 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131-1.0982 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6466 12.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131-0.8168 ( 3394 PWs) bands (ev): -9.5338 -9.5338 -9.4678 -9.4678 -3.3755 -3.3755 -3.2871 -3.2871 -2.7473 -2.7473 -2.6441 -2.6441 -2.5846 -2.5846 0.2840 0.2840 1.3059 1.3059 1.5665 1.5665 1.8164 1.8164 2.8884 2.8884 3.6095 3.6095 8.4079 8.4079 10.9121 10.9121 12.0403 12.0403 12.7606 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4131-0.5354 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619-0.3810 ( 3401 PWs) bands (ev): -9.8728 -9.8728 -9.4743 -9.4743 -3.4558 -3.4558 -3.3568 -3.3568 -2.8340 -2.8340 -2.7098 -2.7098 -2.6404 -2.6404 0.4312 0.4312 1.9189 1.9189 2.1808 2.1808 2.9548 2.9548 3.2949 3.2949 3.7646 3.7646 8.1975 8.1975 10.5154 10.5154 10.9704 10.9704 12.4171 12.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619-0.0996 ( 3397 PWs) bands (ev): -10.0055 -10.0055 -9.5097 -9.5097 -3.4850 -3.4850 -3.4123 -3.4123 -2.8860 -2.8860 -2.7135 -2.7135 -2.6763 -2.6763 0.4416 0.4416 2.5057 2.5057 2.9466 2.9466 3.2340 3.2340 3.4616 3.4616 3.6681 3.6681 7.7418 7.7418 9.9355 9.9355 11.2719 11.2719 12.1995 12.1995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619 0.1818 ( 3398 PWs) bands (ev): -9.9851 -9.9851 -9.5343 -9.5343 -3.4828 -3.4828 -3.4118 -3.4118 -2.8821 -2.8821 -2.7165 -2.7165 -2.6732 -2.6732 0.4926 0.4926 2.3438 2.3438 2.9499 2.9499 3.1548 3.1548 3.5224 3.5224 3.8092 3.8092 7.8182 7.8182 9.8082 9.8082 11.1730 11.1730 12.3215 12.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619 0.4632 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619-1.2252 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619-0.9438 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1619-0.6624 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892-0.5080 ( 3392 PWs) bands (ev): -9.7973 -9.7973 -9.4855 -9.4855 -3.4547 -3.4547 -3.3231 -3.3231 -2.8368 -2.8368 -2.6625 -2.6625 -2.6383 -2.6383 0.3723 0.3723 1.4121 1.4121 2.2616 2.2616 2.6808 2.6808 3.5765 3.5765 3.8937 3.8937 8.0143 8.0143 9.6506 9.6506 11.7280 11.7280 12.5175 12.5175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892-0.2266 ( 3398 PWs) bands (ev): -9.9851 -9.9851 -9.5343 -9.5343 -3.4828 -3.4828 -3.4118 -3.4118 -2.8821 -2.8821 -2.7165 -2.7165 -2.6732 -2.6732 0.4926 0.4926 2.3438 2.3438 2.9499 2.9499 3.1548 3.1548 3.5224 3.5224 3.8092 3.8092 7.8182 7.8182 9.8082 9.8082 11.1730 11.1730 12.3215 12.3215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892 0.0548 ( 3407 PWs) bands (ev): -10.0446 -10.0446 -9.5801 -9.5801 -3.5085 -3.5085 -3.4354 -3.4354 -2.9183 -2.9183 -2.7120 -2.7120 -2.6847 -2.6847 0.5810 0.5810 2.6749 2.6749 3.2022 3.2022 3.4320 3.4320 3.5876 3.5876 3.9074 3.9074 7.5401 7.5401 9.2091 9.2091 11.8469 11.8469 12.1392 12.1392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892 0.3362 ( 3414 PWs) bands (ev): -9.9395 -9.9395 -9.5874 -9.5874 -3.4858 -3.4858 -3.4109 -3.4109 -2.8826 -2.8826 -2.7149 -2.7149 -2.6716 -2.6716 0.6176 0.6176 2.4444 2.4444 2.8364 2.8364 3.0628 3.0628 3.4106 3.4106 3.7409 3.7409 8.0605 8.0605 9.9890 9.9890 11.5627 11.5627 12.2737 12.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892-1.3522 ( 3396 PWs) bands (ev): -9.7326 -9.7326 -9.5547 -9.5547 -3.4580 -3.4580 -3.3367 -3.3367 -2.8433 -2.8433 -2.6731 -2.6731 -2.6368 -2.6368 0.3577 0.3577 1.7758 1.7758 2.5041 2.5041 2.7098 2.7098 2.9999 2.9999 3.6713 3.6713 8.0620 8.0620 10.5849 10.5849 12.0418 12.0418 12.2443 12.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892-1.0708 ( 3386 PWs) bands (ev): -9.5617 -9.5617 -9.5206 -9.5206 -3.4531 -3.4531 -3.2606 -3.2606 -2.8463 -2.8463 -2.6135 -2.6135 -2.5533 -2.5533 0.0871 0.0871 0.9375 0.9375 2.2289 2.2289 2.5756 2.5756 3.1934 3.1934 3.6702 3.6702 7.6109 7.6109 10.1025 10.1025 11.7835 11.7835 11.9989 11.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0892-0.7894 ( 3377 PWs) bands (ev): -9.6064 -9.6064 -9.4760 -9.4760 -3.4523 -3.4523 -3.2501 -3.2501 -2.8420 -2.8420 -2.6124 -2.6124 -2.5375 -2.5375 0.1464 0.1464 0.7885 0.7885 2.0712 2.0712 2.4157 2.4157 3.5072 3.5072 3.8308 3.8308 7.6136 7.6136 9.7021 9.7021 11.8092 11.8092 12.3643 12.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-0.6350 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-0.3536 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-0.0722 ( 3414 PWs) bands (ev): -9.9395 -9.9395 -9.5874 -9.5874 -3.4858 -3.4858 -3.4109 -3.4109 -2.8826 -2.8826 -2.7149 -2.7149 -2.6716 -2.6716 0.6176 0.6176 2.4444 2.4444 2.8364 2.8364 3.0628 3.0628 3.4106 3.4106 3.7409 3.7409 8.0605 8.0605 9.9890 9.9890 11.5627 11.5627 12.2737 12.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403 0.2093 ( 3404 PWs) bands (ev): -9.9152 -9.9152 -9.6150 -9.6150 -3.4839 -3.4839 -3.4105 -3.4105 -2.8794 -2.8794 -2.7170 -2.7170 -2.6694 -2.6694 0.6730 0.6730 2.2394 2.2394 2.9326 2.9326 3.0465 3.0465 3.4055 3.4055 3.8249 3.8249 8.1423 8.1423 9.8763 9.8763 11.4320 11.4320 12.3750 12.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-1.4792 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-1.1978 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3403-0.9164 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664 0.1270 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6466 12.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664 0.4084 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664 0.6898 ( 3396 PWs) bands (ev): -9.7326 -9.7326 -9.5547 -9.5547 -3.4580 -3.4580 -3.3367 -3.3367 -2.8433 -2.8433 -2.6731 -2.6731 -2.6368 -2.6368 0.3577 0.3577 1.7758 1.7758 2.5041 2.5041 2.7098 2.7098 2.9999 2.9999 3.6713 3.6713 8.0620 8.0620 10.5849 10.5849 12.0418 12.0418 12.2443 12.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664 0.9712 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9066 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664-0.7172 ( 3397 PWs) bands (ev): -9.7015 -9.7015 -9.5873 -9.5873 -3.4559 -3.4559 -3.3348 -3.3348 -2.8393 -2.8393 -2.6744 -2.6744 -2.6359 -2.6359 0.3305 0.3305 1.6101 1.6101 2.4824 2.4824 2.8605 2.8605 3.0956 3.0956 3.7746 3.7746 7.9685 7.9685 10.2345 10.2345 11.8955 11.8956 12.2945 12.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664-0.4358 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.1664-0.1544 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153-0.0000 ( 3394 PWs) bands (ev): -9.5338 -9.5338 -9.4678 -9.4678 -3.3755 -3.3755 -3.2871 -3.2871 -2.7473 -2.7473 -2.6441 -2.6441 -2.5846 -2.5846 0.2840 0.2840 1.3059 1.3059 1.5665 1.5665 1.8164 1.8164 2.8884 2.8884 3.6095 3.6095 8.4079 8.4079 10.9121 10.9121 12.0403 12.0403 12.7606 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153 0.2814 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153 0.5628 ( 3386 PWs) bands (ev): -9.5617 -9.5617 -9.5206 -9.5206 -3.4531 -3.4531 -3.2606 -3.2606 -2.8463 -2.8463 -2.6135 -2.6135 -2.5533 -2.5533 0.0871 0.0871 0.9375 0.9375 2.2289 2.2289 2.5756 2.5756 3.1934 3.1934 3.6702 3.6702 7.6109 7.6109 10.1025 10.1025 11.7835 11.7835 11.9989 11.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153 0.8442 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153-0.8442 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153-0.5628 ( 3386 PWs) bands (ev): -9.5617 -9.5617 -9.5206 -9.5206 -3.4531 -3.4531 -3.2606 -3.2606 -2.8463 -2.8463 -2.6135 -2.6135 -2.5533 -2.5533 0.0871 0.0871 0.9375 0.9375 2.2289 2.2289 2.5756 2.5756 3.1934 3.1934 3.6702 3.6702 7.6109 7.6109 10.1025 10.1025 11.7835 11.7835 11.9989 11.9989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9153-0.2814 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642-0.1270 ( 3374 PWs) bands (ev): -9.6747 -9.6747 -9.4541 -9.4541 -3.4329 -3.4329 -3.2844 -3.2844 -2.8102 -2.8102 -2.6538 -2.6538 -2.5812 -2.5812 0.3984 0.3984 1.3019 1.3019 1.7416 1.7416 2.4091 2.4091 2.9710 2.9710 3.7410 3.7410 8.3354 8.3354 10.6467 10.6467 11.8616 11.8616 12.5206 12.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642 0.1544 ( 3376 PWs) bands (ev): -9.6702 -9.6702 -9.4586 -9.4586 -3.4321 -3.4321 -3.2817 -3.2817 -2.8078 -2.8078 -2.6522 -2.6522 -2.5806 -2.5806 0.3404 0.3404 1.1741 1.1741 1.8632 1.8632 2.3729 2.3729 3.0960 3.0960 3.8415 3.8415 8.2111 8.2111 10.3209 10.3209 11.9737 11.9737 12.3277 12.3277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642 0.4358 ( 3377 PWs) bands (ev): -9.6064 -9.6064 -9.4760 -9.4760 -3.4523 -3.4523 -3.2501 -3.2501 -2.8420 -2.8420 -2.6124 -2.6124 -2.5375 -2.5375 0.1464 0.1464 0.7885 0.7885 2.0712 2.0712 2.4157 2.4157 3.5072 3.5072 3.8308 3.8308 7.6136 7.6136 9.7021 9.7021 11.8092 11.8092 12.3645 12.3646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642 0.7172 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642-0.9712 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642-0.6898 ( 3386 PWs) bands (ev): -9.5394 -9.5394 -9.4865 -9.4865 -3.4224 -3.4224 -3.2606 -3.2606 -2.8081 -2.8081 -2.6201 -2.6201 -2.5504 -2.5504 0.1681 0.1681 0.9552 0.9552 1.9454 1.9454 2.1941 2.1941 3.0897 3.0897 3.5848 3.5848 8.0124 8.0124 10.5572 10.5572 11.6565 11.6565 12.1449 12.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6642-0.4084 ( 3358 PWs) bands (ev): -9.6158 -9.6158 -9.4671 -9.4671 -3.4534 -3.4534 -3.2548 -3.2548 -2.8453 -2.8453 -2.6155 -2.6155 -2.5401 -2.5401 0.2679 0.2679 0.9227 0.9227 1.9181 1.9181 2.4555 2.4555 3.2938 3.2938 3.6110 3.6110 7.8849 7.8849 10.0837 10.0837 11.9235 11.9235 12.5121 12.5121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196-0.3810 ( 3374 PWs) bands (ev): -9.6103 -9.6103 -9.4728 -9.4728 -3.4544 -3.4544 -3.2608 -3.2608 -2.8485 -2.8485 -2.6180 -2.6180 -2.5458 -2.5458 0.3041 0.3041 1.0235 1.0235 1.9770 1.9770 2.5034 2.5034 3.0362 3.0362 3.4826 3.4826 8.0262 8.0262 10.2988 10.2988 12.0222 12.0222 12.6221 12.6222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196-0.0996 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196 0.1818 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196 0.4632 ( 3380 PWs) bands (ev): -9.5842 -9.5842 -9.4978 -9.4978 -3.4516 -3.4516 -3.2501 -3.2501 -2.8407 -2.8407 -2.6104 -2.6104 -2.5407 -2.5407 0.0476 0.0476 0.7325 0.7325 2.1616 2.1616 2.5184 2.5184 3.5933 3.5933 3.9299 3.9299 7.4008 7.4008 9.5059 9.5059 11.5883 11.5883 12.2089 12.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196-1.2252 ( 3372 PWs) bands (ev): -9.5323 -9.5323 -9.4923 -9.4923 -3.4211 -3.4211 -3.2556 -3.2556 -2.8038 -2.8038 -2.6160 -2.6160 -2.5489 -2.5489 0.0340 0.0340 0.7851 0.7851 1.8732 1.8732 2.4950 2.4950 3.3542 3.3542 3.7292 3.7292 7.6476 7.6476 10.0793 10.0793 11.4043 11.4043 12.1099 12.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196-0.9438 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6466 12.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6196-0.6624 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685-0.5080 ( 3379 PWs) bands (ev): -9.6583 -9.6583 -9.4708 -9.4708 -3.4321 -3.4321 -3.2905 -3.2905 -2.8113 -2.8113 -2.6566 -2.6566 -2.5859 -2.5859 0.3386 0.3386 1.3848 1.3848 1.8217 1.8217 2.4491 2.4491 3.0352 3.0352 3.5331 3.5331 8.3086 8.3086 10.9864 10.9864 11.8177 11.8177 12.0593 12.0593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685-0.2266 ( 3389 PWs) bands (ev): -9.7867 -9.7867 -9.4968 -9.4968 -3.4591 -3.4591 -3.3331 -3.3331 -2.8455 -2.8455 -2.6673 -2.6673 -2.6384 -2.6384 0.4095 0.4095 1.7619 1.7619 2.2791 2.2791 2.7316 2.7316 3.1675 3.1675 3.5700 3.5700 8.1692 8.1692 10.5325 10.5325 11.9645 11.9645 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685 0.0548 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685 0.3362 ( 3389 PWs) bands (ev): -9.7461 -9.7461 -9.5406 -9.5406 -3.4544 -3.4544 -3.3287 -3.3287 -2.8363 -2.8363 -2.6701 -2.6701 -2.6361 -2.6361 0.3392 0.3392 1.4506 1.4506 2.4138 2.4138 2.7291 2.7291 3.4595 3.4595 3.8401 3.8401 7.9564 7.9564 9.8100 9.8100 11.7947 11.7947 12.4385 12.4386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685-1.3522 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685-1.0708 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3685-0.7894 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-0.6350 ( 3383 PWs) bands (ev): -9.6457 -9.6457 -9.4835 -9.4835 -3.4303 -3.4303 -3.2844 -3.2844 -2.8059 -2.8059 -2.6530 -2.6530 -2.5850 -2.5850 0.2295 0.2295 1.1162 1.1162 1.9948 1.9948 2.4637 2.4637 3.2811 3.2811 3.7617 3.7617 8.0269 8.0269 10.1895 10.1895 11.7928 11.7928 12.2360 12.2360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-0.3536 ( 3387 PWs) bands (ev): -9.8241 -9.8241 -9.5288 -9.5288 -3.4552 -3.4552 -3.3614 -3.3614 -2.8327 -2.8327 -2.7137 -2.7137 -2.6392 -2.6392 0.4493 0.4493 1.9403 1.9403 2.2606 2.2606 2.9561 2.9561 3.3454 3.3454 3.5932 3.5932 8.2269 8.2269 10.6240 10.6240 11.2180 11.2180 12.1710 12.1711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-0.0722 ( 3414 PWs) bands (ev): -9.9395 -9.9395 -9.5874 -9.5874 -3.4858 -3.4858 -3.4109 -3.4109 -2.8826 -2.8826 -2.7149 -2.7149 -2.6716 -2.6716 0.6176 0.6176 2.4444 2.4444 2.8364 2.8364 3.0628 3.0628 3.4106 3.4106 3.7409 3.7409 8.0605 8.0605 9.9890 9.9890 11.5627 11.5627 12.2737 12.2737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173 0.2093 ( 3404 PWs) bands (ev): -9.9152 -9.9152 -9.6150 -9.6150 -3.4839 -3.4839 -3.4105 -3.4105 -2.8794 -2.8794 -2.7170 -2.7170 -2.6694 -2.6694 0.6730 0.6730 2.2394 2.2394 2.9326 2.9326 3.0465 3.0465 3.4055 3.4055 3.8249 3.8249 8.1423 8.1423 9.8763 9.8763 11.4320 11.4320 12.3750 12.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-1.4792 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-1.1978 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1173-0.9164 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-0.7619 ( 3380 PWs) bands (ev): -9.5842 -9.5842 -9.4978 -9.4978 -3.4516 -3.4516 -3.2501 -3.2501 -2.8407 -2.8407 -2.6104 -2.6104 -2.5407 -2.5407 0.0476 0.0476 0.7325 0.7325 2.1616 2.1616 2.5184 2.5184 3.5933 3.5933 3.9299 3.9299 7.4008 7.4008 9.5059 9.5059 11.5883 11.5883 12.2089 12.2089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-0.4805 ( 3389 PWs) bands (ev): -9.7461 -9.7461 -9.5406 -9.5406 -3.4544 -3.4544 -3.3287 -3.3287 -2.8363 -2.8363 -2.6701 -2.6701 -2.6361 -2.6361 0.3392 0.3392 1.4506 1.4506 2.4138 2.4138 2.7291 2.7291 3.4595 3.4595 3.8401 3.8401 7.9564 7.9564 9.8100 9.8100 11.7947 11.7947 12.4385 12.4385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-0.1991 ( 3404 PWs) bands (ev): -9.9152 -9.9152 -9.6150 -9.6150 -3.4839 -3.4839 -3.4105 -3.4105 -2.8794 -2.8794 -2.7170 -2.7170 -2.6694 -2.6694 0.6730 0.6730 2.2394 2.2394 2.9326 2.9326 3.0465 3.0465 3.4055 3.4055 3.8249 3.8249 8.1423 8.1423 9.8763 9.8763 11.4320 11.4320 12.3750 12.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338 0.0823 ( 3401 PWs) bands (ev): -9.9734 -9.9734 -9.6633 -9.6633 -3.5081 -3.5081 -3.4316 -3.4316 -2.9131 -2.9131 -2.7115 -2.7115 -2.6803 -2.6803 0.8546 0.8546 2.2748 2.2748 3.0917 3.0917 3.3908 3.3908 3.6228 3.6228 3.9460 3.9460 7.9865 7.9865 9.2114 9.2114 11.9376 11.9376 12.2440 12.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-1.6062 ( 3401 PWs) bands (ev): -9.8840 -9.8840 -9.6495 -9.6495 -3.4852 -3.4852 -3.4100 -3.4100 -2.8796 -2.8796 -2.7163 -2.7163 -2.6686 -2.6686 0.7378 0.7378 2.2946 2.2946 2.8164 2.8164 2.9913 2.9913 3.4130 3.4130 3.8053 3.8053 8.2420 8.2420 9.9672 9.9672 11.6513 11.6513 12.3555 12.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-1.3248 ( 3397 PWs) bands (ev): -9.7015 -9.7015 -9.5873 -9.5873 -3.4559 -3.4559 -3.3348 -3.3348 -2.8393 -2.8393 -2.6744 -2.6744 -2.6359 -2.6359 0.3305 0.3305 1.6101 1.6101 2.4824 2.4824 2.8605 2.8605 3.0956 3.0956 3.7746 3.7746 7.9685 7.9685 10.2345 10.2345 11.8955 11.8955 12.2944 12.2945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1338-1.0433 ( 3384 PWs) bands (ev): -9.5536 -9.5536 -9.5284 -9.5284 -3.4520 -3.4520 -3.2547 -3.2547 -2.8426 -2.8426 -2.6105 -2.6105 -2.5485 -2.5485 0.0244 0.0244 0.7975 0.7975 2.1902 2.1902 2.6124 2.6124 3.4932 3.4932 3.8321 3.8321 7.3924 7.3924 9.6881 9.6881 11.5614 11.5614 12.2125 12.2126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729-0.0000 ( 3372 PWs) bands (ev): -9.5323 -9.5323 -9.4923 -9.4923 -3.4211 -3.4211 -3.2556 -3.2556 -2.8038 -2.8038 -2.6160 -2.6160 -2.5489 -2.5489 0.0340 0.0340 0.7851 0.7851 1.8732 1.8732 2.4950 2.4950 3.3542 3.3542 3.7292 3.7292 7.6476 7.6476 10.0793 10.0793 11.4043 11.4043 12.1099 12.1099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729 0.2814 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729 0.5628 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9066 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729 0.8442 ( 3401 PWs) bands (ev): -9.8840 -9.8840 -9.6495 -9.6495 -3.4852 -3.4852 -3.4100 -3.4100 -2.8796 -2.8796 -2.7163 -2.7163 -2.6686 -2.6686 0.7378 0.7378 2.2946 2.2946 2.8164 2.8164 2.9913 2.9913 3.4130 3.4130 3.8053 3.8053 8.2420 8.2420 9.9672 9.9672 11.6513 11.6513 12.3555 12.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729-0.8442 ( 3401 PWs) bands (ev): -9.8840 -9.8840 -9.6495 -9.6495 -3.4852 -3.4852 -3.4100 -3.4100 -2.8796 -2.8796 -2.7163 -2.7163 -2.6686 -2.6686 0.7378 0.7378 2.2946 2.2946 2.8164 2.8164 2.9913 2.9913 3.4130 3.4130 3.8053 3.8053 8.2420 8.2420 9.9672 9.9672 11.6513 11.6513 12.3555 12.3555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729-0.5628 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9066 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.3729-0.2814 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218-0.1270 ( 3382 PWs) bands (ev): -9.5211 -9.5211 -9.4796 -9.4796 -3.3713 -3.3713 -3.2913 -3.2913 -2.7439 -2.7439 -2.6432 -2.6432 -2.5918 -2.5918 0.1825 0.1825 1.2001 1.2001 1.5383 1.5383 2.0796 2.0796 3.2123 3.2123 3.3780 3.3780 8.2437 8.2437 11.0477 11.0477 11.2763 11.2763 12.6466 12.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218 0.1544 ( 3389 PWs) bands (ev): -9.5082 -9.5082 -9.4920 -9.4920 -3.3689 -3.3689 -3.2938 -3.2938 -2.7420 -2.7420 -2.6422 -2.6422 -2.5967 -2.5967 0.1300 0.1300 1.1106 1.1106 1.6616 1.6616 2.1305 2.1305 3.2434 3.2434 3.3936 3.3936 8.1504 8.1504 10.6959 10.6959 11.3986 11.3986 12.5517 12.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218 0.4358 ( 3383 PWs) bands (ev): -9.5867 -9.5867 -9.5430 -9.5430 -3.4287 -3.4287 -3.2955 -3.2955 -2.8079 -2.8079 -2.6579 -2.6579 -2.5937 -2.5937 0.1517 0.1517 1.2218 1.2218 2.1542 2.1542 2.6497 2.6497 3.1551 3.1551 3.5286 3.5286 7.9511 7.9511 10.5959 10.5959 11.4058 11.4058 12.0982 12.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218 0.7172 ( 3397 PWs) bands (ev): -9.7015 -9.7015 -9.5873 -9.5873 -3.4559 -3.4559 -3.3348 -3.3348 -2.8393 -2.8393 -2.6744 -2.6744 -2.6359 -2.6359 0.3305 0.3305 1.6101 1.6101 2.4824 2.4824 2.8605 2.8605 3.0956 3.0956 3.7746 3.7746 7.9685 7.9685 10.2345 10.2345 11.8955 11.8955 12.2944 12.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218-0.9712 ( 3395 PWs) bands (ev): -9.7654 -9.7654 -9.5922 -9.5922 -3.4548 -3.4548 -3.3651 -3.3651 -2.8319 -2.8319 -2.7166 -2.7166 -2.6386 -2.6386 0.4595 0.4595 1.9420 1.9420 2.4547 2.4547 2.8493 2.8493 3.2409 3.2409 3.6030 3.6030 8.2451 8.2451 10.7830 10.7830 11.3984 11.3984 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218-0.6898 ( 3396 PWs) bands (ev): -9.7326 -9.7326 -9.5547 -9.5547 -3.4580 -3.4580 -3.3367 -3.3367 -2.8433 -2.8433 -2.6731 -2.6731 -2.6368 -2.6368 0.3577 0.3577 1.7758 1.7758 2.5041 2.5041 2.7098 2.7098 2.9999 2.9999 3.6713 3.6713 8.0620 8.0620 10.5849 10.5849 12.0418 12.0418 12.2443 12.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1218-0.4084 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707-0.2540 ( 3383 PWs) bands (ev): -9.5427 -9.5427 -9.4839 -9.4839 -3.4230 -3.4230 -3.2635 -3.2635 -2.8105 -2.8105 -2.6227 -2.6227 -2.5502 -2.5502 0.2624 0.2624 1.0637 1.0637 1.9014 1.9014 2.0721 2.0721 3.0830 3.0830 3.3768 3.3768 8.2197 8.2197 10.8853 10.8853 11.7630 11.7630 12.3803 12.3804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707 0.0274 ( 3386 PWs) bands (ev): -9.5304 -9.5304 -9.4709 -9.4709 -3.3742 -3.3742 -3.2883 -3.2883 -2.7462 -2.7462 -2.6439 -2.6439 -2.5866 -2.5866 0.2520 0.2520 1.2822 1.2822 1.5241 1.5241 1.9103 1.9103 3.0067 3.0067 3.5291 3.5291 8.3598 8.3598 11.0019 11.0019 11.6863 11.6863 12.7369 12.7369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707 0.3088 ( 3382 PWs) bands (ev): -9.5347 -9.5347 -9.4903 -9.4903 -3.4215 -3.4215 -3.2571 -3.2571 -2.8051 -2.8051 -2.6172 -2.6172 -2.5496 -2.5496 0.0717 0.0717 0.8344 0.8344 1.9056 1.9056 2.3947 2.3947 3.2503 3.2503 3.7095 3.7095 7.7598 7.7598 10.2064 10.2064 11.5248 11.5248 12.0573 12.0573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707 0.5902 ( 3384 PWs) bands (ev): -9.5536 -9.5536 -9.5284 -9.5284 -3.4520 -3.4520 -3.2547 -3.2547 -2.8426 -2.8426 -2.6105 -2.6105 -2.5485 -2.5485 0.0244 0.0244 0.7975 0.7975 2.1902 2.1902 2.6124 2.6124 3.4932 3.4932 3.8321 3.8321 7.3924 7.3924 9.6881 9.6881 11.5614 11.5614 12.2127 12.2127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707-1.0982 ( 3393 PWs) bands (ev): -9.6073 -9.6073 -9.5223 -9.5223 -3.4289 -3.4289 -3.2906 -3.2906 -2.8060 -2.8060 -2.6555 -2.6555 -2.5910 -2.5910 0.1532 0.1532 1.1387 1.1387 2.0834 2.0834 2.6283 2.6283 3.3142 3.3142 3.6091 3.6091 7.9072 7.9072 10.2854 10.2854 11.5059 11.5059 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707-0.8168 ( 3390 PWs) bands (ev): -9.6247 -9.6247 -9.5049 -9.5049 -3.4303 -3.4303 -3.2956 -3.2956 -2.8103 -2.8103 -2.6584 -2.6584 -2.5914 -2.5914 0.2264 0.2264 1.3282 1.3282 2.0564 2.0564 2.5320 2.5320 3.1168 3.1168 3.4351 3.4351 8.1352 8.1352 11.0204 11.0204 11.4269 11.4269 12.0324 12.0324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8707-0.5354 ( 3377 PWs) bands (ev): -9.5910 -9.5910 -9.4919 -9.4919 -3.4542 -3.4542 -3.2633 -3.2633 -2.8489 -2.8489 -2.6172 -2.6172 -2.5514 -2.5514 0.2089 0.2089 1.0387 1.0387 2.1827 2.1827 2.5112 2.5112 2.9552 2.9552 3.5255 3.5255 7.9019 7.9019 10.3383 10.3383 11.9608 11.9608 12.2304 12.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.6174 ev ! total energy = -160.20573415 Ry Harris-Foulkes estimate = -160.20573415 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.56471660 Ry hartree contribution = 45.89455704 Ry xc contribution = -40.36316743 Ry ewald contribution = -105.17240716 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CdBr2.save init_run : 5.36s CPU 6.16s WALL ( 1 calls) electrons : 165.54s CPU 178.05s WALL ( 1 calls) Called by init_run: wfcinit : 4.79s CPU 5.05s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 135.75s CPU 146.81s WALL ( 9 calls) sum_band : 28.68s CPU 29.31s WALL ( 9 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.20s CPU 0.19s WALL ( 9 calls) newd : 0.67s CPU 1.01s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.31s WALL ( 3268 calls) cegterg : 133.46s CPU 134.82s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.91s WALL ( 1548 calls) addusdens : 0.54s CPU 0.87s WALL ( 9 calls) Called by *egterg: h_psi : 109.72s CPU 110.93s WALL ( 6530 calls) s_psi : 1.27s CPU 1.26s WALL ( 6530 calls) g_psi : 0.08s CPU 0.12s WALL ( 4810 calls) cdiaghg : 20.14s CPU 20.50s WALL ( 6186 calls) cegterg:over : 2.17s CPU 2.07s WALL ( 4810 calls) cegterg:upda : 1.75s CPU 1.81s WALL ( 4810 calls) cegterg:last : 0.66s CPU 0.62s WALL ( 1548 calls) cdiaghg:chol : 1.22s CPU 1.24s WALL ( 6186 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 6186 calls) cdiaghg:para : 1.36s CPU 1.28s WALL ( 12372 calls) Called by h_psi: h_psi:vloc : 105.94s CPU 107.25s WALL ( 6530 calls) h_psi:vnl : 3.67s CPU 3.54s WALL ( 6530 calls) add_vuspsi : 1.57s CPU 1.68s WALL ( 6530 calls) General routines calbec : 2.69s CPU 2.48s WALL ( 8078 calls) fft : 0.38s CPU 0.40s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 109.04s CPU 110.40s WALL ( 707752 calls) interpolate : 0.13s CPU 0.13s WALL ( 72 calls) Parallel routines fft_scatter : 29.39s CPU 29.31s WALL ( 708097 calls) PWSCF : 2m56.95s CPU 3m33.41s WALL This run was terminated on: 15:47:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=