Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:47 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 56 28 8 1274 444 79 Max 57 29 9 1277 462 83 Sum 2049 1023 321 45953 16253 2967 bravais-lattice index = 14 lattice parameter (alat) = 11.9869 a.u. unit-cell volume = 459.8161 (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 = 41.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.986873 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.836721 celldm(5)= 0.836721 celldm(6)= 0.836721 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.836721 0.547630 0.000000 ) a(3) = ( 0.836721 0.249474 0.487505 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.527895 -0.934454 ) b(2) = ( 0.000000 1.826051 -0.934454 ) b(3) = ( 0.000000 0.000000 2.051260 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.2564075), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.5128149), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.7692224), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -1.0256299), wk = 0.0019531 k( 6) = ( 0.0000000 0.2282564 -0.1168068), wk = 0.0039062 k( 7) = ( 0.0000000 0.2282564 0.1396007), wk = 0.0039062 k( 8) = ( 0.0000000 0.2282564 0.3960082), wk = 0.0039062 k( 9) = ( 0.0000000 0.2282564 0.6524156), wk = 0.0039062 k( 10) = ( 0.0000000 0.2282564 -1.1424367), wk = 0.0039062 k( 11) = ( 0.0000000 0.2282564 -0.8860292), wk = 0.0039062 k( 12) = ( 0.0000000 0.2282564 -0.6296217), wk = 0.0039062 k( 13) = ( 0.0000000 0.2282564 -0.3732143), wk = 0.0039062 k( 14) = ( 0.0000000 0.4565127 -0.2336136), wk = 0.0039062 k( 15) = ( 0.0000000 0.4565127 0.0227939), wk = 0.0039062 k( 16) = ( 0.0000000 0.4565127 0.2792014), wk = 0.0039062 k( 17) = ( 0.0000000 0.4565127 0.5356088), wk = 0.0039062 k( 18) = ( 0.0000000 0.4565127 -1.2592435), wk = 0.0039062 k( 19) = ( 0.0000000 0.4565127 -1.0028360), wk = 0.0039062 k( 20) = ( 0.0000000 0.4565127 -0.7464285), wk = 0.0039062 k( 21) = ( 0.0000000 0.4565127 -0.4900210), wk = 0.0039062 k( 22) = ( 0.0000000 0.6847691 -0.3504204), wk = 0.0039062 k( 23) = ( 0.0000000 0.6847691 -0.0940129), wk = 0.0039062 k( 24) = ( 0.0000000 0.6847691 0.1623946), wk = 0.0039062 k( 25) = ( 0.0000000 0.6847691 0.4188021), wk = 0.0039062 k( 26) = ( 0.0000000 0.6847691 -1.3760502), wk = 0.0039062 k( 27) = ( 0.0000000 0.6847691 -1.1196428), wk = 0.0039062 k( 28) = ( 0.0000000 0.6847691 -0.8632353), wk = 0.0039062 k( 29) = ( 0.0000000 0.6847691 -0.6068278), wk = 0.0039062 k( 30) = ( 0.0000000 -0.9130254 0.4672271), wk = 0.0019531 k( 31) = ( 0.0000000 -0.9130254 0.7236346), wk = 0.0039062 k( 32) = ( 0.0000000 -0.9130254 0.9800421), wk = 0.0039062 k( 33) = ( 0.0000000 -0.9130254 1.2364496), wk = 0.0039062 k( 34) = ( 0.0000000 -0.9130254 -0.5584027), wk = 0.0019531 k( 35) = ( 0.1250000 -0.1909868 -0.1168068), wk = 0.0039062 k( 36) = ( 0.1250000 -0.1909868 0.1396007), wk = 0.0039062 k( 37) = ( 0.1250000 -0.1909868 0.3960082), wk = 0.0039062 k( 38) = ( 0.1250000 -0.1909868 0.6524156), wk = 0.0039062 k( 39) = ( 0.1250000 -0.1909868 -1.1424367), wk = 0.0039062 k( 40) = ( 0.1250000 -0.1909868 -0.8860292), wk = 0.0039062 k( 41) = ( 0.1250000 -0.1909868 -0.6296217), wk = 0.0039062 k( 42) = ( 0.1250000 -0.1909868 -0.3732143), wk = 0.0039062 k( 43) = ( 0.1250000 0.0372695 -0.2336136), wk = 0.0039062 k( 44) = ( 0.1250000 0.0372695 0.0227939), wk = 0.0039062 k( 45) = ( 0.1250000 0.0372695 0.2792014), wk = 0.0039062 k( 46) = ( 0.1250000 0.0372695 0.5356088), wk = 0.0039062 k( 47) = ( 0.1250000 0.0372695 -1.2592435), wk = 0.0039062 k( 48) = ( 0.1250000 0.0372695 -1.0028360), wk = 0.0039062 k( 49) = ( 0.1250000 0.0372695 -0.7464285), wk = 0.0039062 k( 50) = ( 0.1250000 0.0372695 -0.4900210), wk = 0.0039062 k( 51) = ( 0.1250000 0.2655259 -0.3504204), wk = 0.0039062 k( 52) = ( 0.1250000 0.2655259 -0.0940129), wk = 0.0039062 k( 53) = ( 0.1250000 0.2655259 0.1623946), wk = 0.0039062 k( 54) = ( 0.1250000 0.2655259 0.4188021), wk = 0.0039062 k( 55) = ( 0.1250000 0.2655259 -1.3760502), wk = 0.0039062 k( 56) = ( 0.1250000 0.2655259 -1.1196428), wk = 0.0039062 k( 57) = ( 0.1250000 0.2655259 -0.8632353), wk = 0.0039062 k( 58) = ( 0.1250000 0.2655259 -0.6068278), wk = 0.0039062 k( 59) = ( 0.1250000 0.4937823 -0.4672271), wk = 0.0039062 k( 60) = ( 0.1250000 0.4937823 -0.2108197), wk = 0.0039062 k( 61) = ( 0.1250000 0.4937823 0.0455878), wk = 0.0039062 k( 62) = ( 0.1250000 0.4937823 0.3019953), wk = 0.0039062 k( 63) = ( 0.1250000 0.4937823 -1.4928570), wk = 0.0039062 k( 64) = ( 0.1250000 0.4937823 -1.2364496), wk = 0.0039062 k( 65) = ( 0.1250000 0.4937823 -0.9800421), wk = 0.0039062 k( 66) = ( 0.1250000 0.4937823 -0.7236346), wk = 0.0039062 k( 67) = ( 0.1250000 -1.1040123 0.3504204), wk = 0.0039062 k( 68) = ( 0.1250000 -1.1040123 0.6068278), wk = 0.0039062 k( 69) = ( 0.1250000 -1.1040123 0.8632353), wk = 0.0039062 k( 70) = ( 0.1250000 -1.1040123 1.1196428), wk = 0.0039062 k( 71) = ( 0.1250000 -1.1040123 -0.6752095), wk = 0.0039062 k( 72) = ( 0.1250000 -1.1040123 -0.4188021), wk = 0.0039062 k( 73) = ( 0.1250000 -1.1040123 -0.1623946), wk = 0.0039062 k( 74) = ( 0.1250000 -1.1040123 0.0940129), wk = 0.0039062 k( 75) = ( 0.1250000 -0.8757559 0.2336136), wk = 0.0039062 k( 76) = ( 0.1250000 -0.8757559 0.4900210), wk = 0.0039062 k( 77) = ( 0.1250000 -0.8757559 0.7464285), wk = 0.0039062 k( 78) = ( 0.1250000 -0.8757559 1.0028360), wk = 0.0039062 k( 79) = ( 0.1250000 -0.8757559 -0.7920163), wk = 0.0039062 k( 80) = ( 0.1250000 -0.8757559 -0.5356088), wk = 0.0039062 k( 81) = ( 0.1250000 -0.8757559 -0.2792014), wk = 0.0039062 k( 82) = ( 0.1250000 -0.8757559 -0.0227939), wk = 0.0039062 k( 83) = ( 0.1250000 -0.6474995 0.1168068), wk = 0.0039062 k( 84) = ( 0.1250000 -0.6474995 0.3732143), wk = 0.0039062 k( 85) = ( 0.1250000 -0.6474995 0.6296217), wk = 0.0039062 k( 86) = ( 0.1250000 -0.6474995 0.8860292), wk = 0.0039062 k( 87) = ( 0.1250000 -0.6474995 -0.9088231), wk = 0.0039062 k( 88) = ( 0.1250000 -0.6474995 -0.6524156), wk = 0.0039062 k( 89) = ( 0.1250000 -0.6474995 -0.3960082), wk = 0.0039062 k( 90) = ( 0.1250000 -0.6474995 -0.1396007), wk = 0.0039062 k( 91) = ( 0.1250000 -0.4192432 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.4192432 0.2564075), wk = 0.0039062 k( 93) = ( 0.1250000 -0.4192432 0.5128149), wk = 0.0039062 k( 94) = ( 0.1250000 -0.4192432 0.7692224), wk = 0.0039062 k( 95) = ( 0.1250000 -0.4192432 -1.0256299), wk = 0.0039062 k( 96) = ( 0.1250000 -0.4192432 -0.7692224), wk = 0.0039062 k( 97) = ( 0.1250000 -0.4192432 -0.5128149), wk = 0.0039062 k( 98) = ( 0.1250000 -0.4192432 -0.2564075), wk = 0.0039062 k( 99) = ( 0.2500000 -0.3819736 -0.2336136), wk = 0.0039062 k( 100) = ( 0.2500000 -0.3819736 0.0227939), wk = 0.0039062 k( 101) = ( 0.2500000 -0.3819736 0.2792014), wk = 0.0039062 k( 102) = ( 0.2500000 -0.3819736 0.5356088), wk = 0.0039062 k( 103) = ( 0.2500000 -0.3819736 -1.2592435), wk = 0.0039062 k( 104) = ( 0.2500000 -0.3819736 -1.0028360), wk = 0.0039062 k( 105) = ( 0.2500000 -0.3819736 -0.7464285), wk = 0.0039062 k( 106) = ( 0.2500000 -0.3819736 -0.4900210), wk = 0.0039062 k( 107) = ( 0.2500000 -0.1537173 -0.3504204), wk = 0.0039062 k( 108) = ( 0.2500000 -0.1537173 -0.0940129), wk = 0.0039062 k( 109) = ( 0.2500000 -0.1537173 0.1623946), wk = 0.0039062 k( 110) = ( 0.2500000 -0.1537173 0.4188021), wk = 0.0039062 k( 111) = ( 0.2500000 -0.1537173 -1.3760502), wk = 0.0039062 k( 112) = ( 0.2500000 -0.1537173 -1.1196428), wk = 0.0039062 k( 113) = ( 0.2500000 -0.1537173 -0.8632353), wk = 0.0039062 k( 114) = ( 0.2500000 -0.1537173 -0.6068278), wk = 0.0039062 k( 115) = ( 0.2500000 0.0745391 -0.4672271), wk = 0.0039062 k( 116) = ( 0.2500000 0.0745391 -0.2108197), wk = 0.0039062 k( 117) = ( 0.2500000 0.0745391 0.0455878), wk = 0.0039062 k( 118) = ( 0.2500000 0.0745391 0.3019953), wk = 0.0039062 k( 119) = ( 0.2500000 0.0745391 -1.4928570), wk = 0.0039062 k( 120) = ( 0.2500000 0.0745391 -1.2364496), wk = 0.0039062 k( 121) = ( 0.2500000 0.0745391 -0.9800421), wk = 0.0039062 k( 122) = ( 0.2500000 0.0745391 -0.7236346), wk = 0.0039062 k( 123) = ( 0.2500000 0.3027954 -0.5840339), wk = 0.0039062 k( 124) = ( 0.2500000 0.3027954 -0.3276265), wk = 0.0039062 k( 125) = ( 0.2500000 0.3027954 -0.0712190), wk = 0.0039062 k( 126) = ( 0.2500000 0.3027954 0.1851885), wk = 0.0039062 k( 127) = ( 0.2500000 0.3027954 -1.6096638), wk = 0.0039062 k( 128) = ( 0.2500000 0.3027954 -1.3532563), wk = 0.0039062 k( 129) = ( 0.2500000 0.3027954 -1.0968489), wk = 0.0039062 k( 130) = ( 0.2500000 0.3027954 -0.8404414), wk = 0.0039062 k( 131) = ( 0.2500000 -1.2949991 0.2336136), wk = 0.0039062 k( 132) = ( 0.2500000 -1.2949991 0.4900210), wk = 0.0039062 k( 133) = ( 0.2500000 -1.2949991 0.7464285), wk = 0.0039062 k( 134) = ( 0.2500000 -1.2949991 1.0028360), wk = 0.0039062 k( 135) = ( 0.2500000 -1.2949991 -0.7920163), wk = 0.0039062 k( 136) = ( 0.2500000 -1.2949991 -0.5356088), wk = 0.0039062 k( 137) = ( 0.2500000 -1.2949991 -0.2792014), wk = 0.0039062 k( 138) = ( 0.2500000 -1.2949991 -0.0227939), wk = 0.0039062 k( 139) = ( 0.2500000 -1.0667427 0.1168068), wk = 0.0039062 k( 140) = ( 0.2500000 -1.0667427 0.3732143), wk = 0.0039062 k( 141) = ( 0.2500000 -1.0667427 0.6296217), wk = 0.0039062 k( 142) = ( 0.2500000 -1.0667427 0.8860292), wk = 0.0039062 k( 143) = ( 0.2500000 -1.0667427 -0.9088231), wk = 0.0039062 k( 144) = ( 0.2500000 -1.0667427 -0.6524156), wk = 0.0039062 k( 145) = ( 0.2500000 -1.0667427 -0.3960082), wk = 0.0039062 k( 146) = ( 0.2500000 -1.0667427 -0.1396007), wk = 0.0039062 k( 147) = ( 0.2500000 -0.8384864 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.8384864 0.2564075), wk = 0.0039062 k( 149) = ( 0.2500000 -0.8384864 0.5128149), wk = 0.0039062 k( 150) = ( 0.2500000 -0.8384864 0.7692224), wk = 0.0039062 k( 151) = ( 0.2500000 -0.8384864 -1.0256299), wk = 0.0039062 k( 152) = ( 0.2500000 -0.8384864 -0.7692224), wk = 0.0039062 k( 153) = ( 0.2500000 -0.8384864 -0.5128149), wk = 0.0039062 k( 154) = ( 0.2500000 -0.8384864 -0.2564075), wk = 0.0039062 k( 155) = ( 0.2500000 -0.6102300 -0.1168068), wk = 0.0039062 k( 156) = ( 0.2500000 -0.6102300 0.1396007), wk = 0.0039062 k( 157) = ( 0.2500000 -0.6102300 0.3960082), wk = 0.0039062 k( 158) = ( 0.2500000 -0.6102300 0.6524156), wk = 0.0039062 k( 159) = ( 0.2500000 -0.6102300 -1.1424367), wk = 0.0039062 k( 160) = ( 0.2500000 -0.6102300 -0.8860292), wk = 0.0039062 k( 161) = ( 0.2500000 -0.6102300 -0.6296217), wk = 0.0039062 k( 162) = ( 0.2500000 -0.6102300 -0.3732143), wk = 0.0039062 k( 163) = ( 0.3750000 -0.5729605 -0.3504204), wk = 0.0039062 k( 164) = ( 0.3750000 -0.5729605 -0.0940129), wk = 0.0039062 k( 165) = ( 0.3750000 -0.5729605 0.1623946), wk = 0.0039062 k( 166) = ( 0.3750000 -0.5729605 0.4188021), wk = 0.0039062 k( 167) = ( 0.3750000 -0.5729605 -1.3760502), wk = 0.0039062 k( 168) = ( 0.3750000 -0.5729605 -1.1196428), wk = 0.0039062 k( 169) = ( 0.3750000 -0.5729605 -0.8632353), wk = 0.0039062 k( 170) = ( 0.3750000 -0.5729605 -0.6068278), wk = 0.0039062 k( 171) = ( 0.3750000 -0.3447041 -0.4672271), wk = 0.0039062 k( 172) = ( 0.3750000 -0.3447041 -0.2108197), wk = 0.0039062 k( 173) = ( 0.3750000 -0.3447041 0.0455878), wk = 0.0039062 k( 174) = ( 0.3750000 -0.3447041 0.3019953), wk = 0.0039062 k( 175) = ( 0.3750000 -0.3447041 -1.4928570), wk = 0.0039062 k( 176) = ( 0.3750000 -0.3447041 -1.2364496), wk = 0.0039062 k( 177) = ( 0.3750000 -0.3447041 -0.9800421), wk = 0.0039062 k( 178) = ( 0.3750000 -0.3447041 -0.7236346), wk = 0.0039062 k( 179) = ( 0.3750000 -0.1164477 -0.5840339), wk = 0.0039062 k( 180) = ( 0.3750000 -0.1164477 -0.3276265), wk = 0.0039062 k( 181) = ( 0.3750000 -0.1164477 -0.0712190), wk = 0.0039062 k( 182) = ( 0.3750000 -0.1164477 0.1851885), wk = 0.0039062 k( 183) = ( 0.3750000 -0.1164477 -1.6096638), wk = 0.0039062 k( 184) = ( 0.3750000 -0.1164477 -1.3532563), wk = 0.0039062 k( 185) = ( 0.3750000 -0.1164477 -1.0968489), wk = 0.0039062 k( 186) = ( 0.3750000 -0.1164477 -0.8404414), wk = 0.0039062 k( 187) = ( 0.3750000 0.1118086 -0.7008407), wk = 0.0039062 k( 188) = ( 0.3750000 0.1118086 -0.4444332), wk = 0.0039062 k( 189) = ( 0.3750000 0.1118086 -0.1880258), wk = 0.0039062 k( 190) = ( 0.3750000 0.1118086 0.0683817), wk = 0.0039062 k( 191) = ( 0.3750000 0.1118086 -1.7264706), wk = 0.0039062 k( 192) = ( 0.3750000 0.1118086 -1.4700631), wk = 0.0039062 k( 193) = ( 0.3750000 0.1118086 -1.2136557), wk = 0.0039062 k( 194) = ( 0.3750000 0.1118086 -0.9572482), wk = 0.0039062 k( 195) = ( 0.3750000 -1.4859859 0.1168068), wk = 0.0039062 k( 196) = ( 0.3750000 -1.4859859 0.3732143), wk = 0.0039062 k( 197) = ( 0.3750000 -1.4859859 0.6296217), wk = 0.0039062 k( 198) = ( 0.3750000 -1.4859859 0.8860292), wk = 0.0039062 k( 199) = ( 0.3750000 -1.4859859 -0.9088231), wk = 0.0039062 k( 200) = ( 0.3750000 -1.4859859 -0.6524156), wk = 0.0039062 k( 201) = ( 0.3750000 -1.4859859 -0.3960082), wk = 0.0039062 k( 202) = ( 0.3750000 -1.4859859 -0.1396007), wk = 0.0039062 k( 203) = ( 0.3750000 -1.2577296 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -1.2577296 0.2564075), wk = 0.0039062 k( 205) = ( 0.3750000 -1.2577296 0.5128149), wk = 0.0039062 k( 206) = ( 0.3750000 -1.2577296 0.7692224), wk = 0.0039062 k( 207) = ( 0.3750000 -1.2577296 -1.0256299), wk = 0.0039062 k( 208) = ( 0.3750000 -1.2577296 -0.7692224), wk = 0.0039062 k( 209) = ( 0.3750000 -1.2577296 -0.5128149), wk = 0.0039062 k( 210) = ( 0.3750000 -1.2577296 -0.2564075), wk = 0.0039062 k( 211) = ( 0.3750000 -1.0294732 -0.1168068), wk = 0.0039062 k( 212) = ( 0.3750000 -1.0294732 0.1396007), wk = 0.0039062 k( 213) = ( 0.3750000 -1.0294732 0.3960082), wk = 0.0039062 k( 214) = ( 0.3750000 -1.0294732 0.6524156), wk = 0.0039062 k( 215) = ( 0.3750000 -1.0294732 -1.1424367), wk = 0.0039062 k( 216) = ( 0.3750000 -1.0294732 -0.8860292), wk = 0.0039062 k( 217) = ( 0.3750000 -1.0294732 -0.6296217), wk = 0.0039062 k( 218) = ( 0.3750000 -1.0294732 -0.3732143), wk = 0.0039062 k( 219) = ( 0.3750000 -0.8012168 -0.2336136), wk = 0.0039062 k( 220) = ( 0.3750000 -0.8012168 0.0227939), wk = 0.0039062 k( 221) = ( 0.3750000 -0.8012168 0.2792014), wk = 0.0039062 k( 222) = ( 0.3750000 -0.8012168 0.5356088), wk = 0.0039062 k( 223) = ( 0.3750000 -0.8012168 -1.2592435), wk = 0.0039062 k( 224) = ( 0.3750000 -0.8012168 -1.0028360), wk = 0.0039062 k( 225) = ( 0.3750000 -0.8012168 -0.7464285), wk = 0.0039062 k( 226) = ( 0.3750000 -0.8012168 -0.4900210), wk = 0.0039062 k( 227) = ( -0.5000000 0.7639473 0.4672271), wk = 0.0019531 k( 228) = ( -0.5000000 0.7639473 0.7236346), wk = 0.0039062 k( 229) = ( -0.5000000 0.7639473 0.9800421), wk = 0.0039062 k( 230) = ( -0.5000000 0.7639473 1.2364496), wk = 0.0039062 k( 231) = ( -0.5000000 0.7639473 -0.5584027), wk = 0.0019531 k( 232) = ( -0.5000000 0.9922037 0.3504204), wk = 0.0039062 k( 233) = ( -0.5000000 0.9922037 0.6068278), wk = 0.0039062 k( 234) = ( -0.5000000 0.9922037 0.8632353), wk = 0.0039062 k( 235) = ( -0.5000000 0.9922037 1.1196428), wk = 0.0039062 k( 236) = ( -0.5000000 0.9922037 -0.6752095), wk = 0.0039062 k( 237) = ( -0.5000000 0.9922037 -0.4188021), wk = 0.0039062 k( 238) = ( -0.5000000 0.9922037 -0.1623946), wk = 0.0039062 k( 239) = ( -0.5000000 0.9922037 0.0940129), wk = 0.0039062 k( 240) = ( -0.5000000 1.2204600 0.2336136), wk = 0.0039062 k( 241) = ( -0.5000000 1.2204600 0.4900210), wk = 0.0039062 k( 242) = ( -0.5000000 1.2204600 0.7464285), wk = 0.0039062 k( 243) = ( -0.5000000 1.2204600 1.0028360), wk = 0.0039062 k( 244) = ( -0.5000000 1.2204600 -0.7920163), wk = 0.0039062 k( 245) = ( -0.5000000 1.2204600 -0.5356088), wk = 0.0039062 k( 246) = ( -0.5000000 1.2204600 -0.2792014), wk = 0.0039062 k( 247) = ( -0.5000000 1.2204600 -0.0227939), wk = 0.0039062 k( 248) = ( -0.5000000 1.4487164 0.1168068), wk = 0.0039062 k( 249) = ( -0.5000000 1.4487164 0.3732143), wk = 0.0039062 k( 250) = ( -0.5000000 1.4487164 0.6296217), wk = 0.0039062 k( 251) = ( -0.5000000 1.4487164 0.8860292), wk = 0.0039062 k( 252) = ( -0.5000000 1.4487164 -0.9088231), wk = 0.0039062 k( 253) = ( -0.5000000 1.4487164 -0.6524156), wk = 0.0039062 k( 254) = ( -0.5000000 1.4487164 -0.3960082), wk = 0.0039062 k( 255) = ( -0.5000000 1.4487164 -0.1396007), wk = 0.0039062 k( 256) = ( -0.5000000 -0.1490782 0.9344543), wk = 0.0019531 k( 257) = ( -0.5000000 -0.1490782 1.1908618), wk = 0.0039062 k( 258) = ( -0.5000000 -0.1490782 1.4472692), wk = 0.0039062 k( 259) = ( -0.5000000 -0.1490782 1.7036767), wk = 0.0039062 k( 260) = ( -0.5000000 -0.1490782 -0.0911756), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0039062 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0039062 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0039062 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0019531 k( 35) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.1250000 -0.0000000 0.1250000), wk = 0.0039062 k( 37) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0039062 k( 38) = ( 0.1250000 -0.0000000 0.3750000), wk = 0.0039062 k( 39) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0039062 k( 40) = ( 0.1250000 -0.0000000 -0.3750000), wk = 0.0039062 k( 41) = ( 0.1250000 -0.0000000 -0.2500000), wk = 0.0039062 k( 42) = ( 0.1250000 -0.0000000 -0.1250000), wk = 0.0039062 k( 43) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 45) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0039062 k( 46) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062 k( 47) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0039062 k( 48) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0039062 k( 49) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0039062 k( 50) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 51) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0039062 k( 53) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0039062 k( 54) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0039062 k( 55) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0039062 k( 56) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0039062 k( 57) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0039062 k( 58) = ( 0.1250000 0.2500000 -0.1250000), wk = 0.0039062 k( 59) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 61) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062 k( 62) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0039062 k( 63) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0039062 k( 64) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0039062 k( 65) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062 k( 66) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 67) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0039062 k( 69) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0039062 k( 70) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0039062 k( 71) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0039062 k( 72) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0039062 k( 73) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2500000 0.1250000), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2500000 -0.3750000), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2500000 -0.1250000), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 -0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 -0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 -0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 -0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 -0.3750000), wk = 0.0039062 k( 113) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0039062 k( 114) = ( 0.2500000 0.1250000 -0.1250000), wk = 0.0039062 k( 115) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0039062 k( 116) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0039062 k( 117) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 118) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0039062 k( 119) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0039062 k( 120) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0039062 k( 121) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 122) = ( 0.2500000 0.2500000 -0.1250000), wk = 0.0039062 k( 123) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0039062 k( 124) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0039062 k( 125) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0039062 k( 126) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0039062 k( 127) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0039062 k( 128) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0039062 k( 129) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3750000 -0.1250000), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2500000 -0.3750000), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2500000 -0.1250000), wk = 0.0039062 k( 155) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0039062 k( 156) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0039062 k( 157) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0039062 k( 158) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0039062 k( 159) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0039062 k( 160) = ( 0.2500000 -0.1250000 -0.3750000), wk = 0.0039062 k( 161) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0039062 k( 162) = ( 0.2500000 -0.1250000 -0.1250000), wk = 0.0039062 k( 163) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0039062 k( 164) = ( 0.3750000 -0.0000000 0.1250000), wk = 0.0039062 k( 165) = ( 0.3750000 -0.0000000 0.2500000), wk = 0.0039062 k( 166) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0039062 k( 167) = ( 0.3750000 -0.0000000 -0.5000000), wk = 0.0039062 k( 168) = ( 0.3750000 -0.0000000 -0.3750000), wk = 0.0039062 k( 169) = ( 0.3750000 -0.0000000 -0.2500000), wk = 0.0039062 k( 170) = ( 0.3750000 -0.0000000 -0.1250000), wk = 0.0039062 k( 171) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0039062 k( 172) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0039062 k( 173) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062 k( 174) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 175) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0039062 k( 176) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 177) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062 k( 178) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0039062 k( 179) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0039062 k( 180) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0039062 k( 181) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0039062 k( 182) = ( 0.3750000 0.2500000 0.3750000), wk = 0.0039062 k( 183) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0039062 k( 184) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0039062 k( 185) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0039062 k( 186) = ( 0.3750000 0.2500000 -0.1250000), wk = 0.0039062 k( 187) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0039062 k( 188) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062 k( 189) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0039062 k( 190) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 191) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0039062 k( 192) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 193) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0039062 k( 194) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0039062 k( 195) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 45953 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 16253 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 136, 34) NL pseudopotentials 0.09 Mb ( 68, 82) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1277) G-vector shells 0.01 Mb ( 1073) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 136, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.99182, renormalised to 26.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -178.57762067 Ry Harris-Foulkes estimate = -179.81596094 Ry estimated scf accuracy < 1.53418991 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 3.4 total cpu time spent up to now is 51.0 secs total energy = -178.10920329 Ry Harris-Foulkes estimate = -181.33613672 Ry estimated scf accuracy < 10.23085735 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-03, avg # of iterations = 3.1 total cpu time spent up to now is 72.7 secs total energy = -179.49377616 Ry Harris-Foulkes estimate = -179.54442989 Ry estimated scf accuracy < 0.16551115 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.6 secs total energy = -179.51057399 Ry Harris-Foulkes estimate = -179.51084860 Ry estimated scf accuracy < 0.02476808 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-05, avg # of iterations = 1.8 total cpu time spent up to now is 105.6 secs total energy = -179.51052691 Ry Harris-Foulkes estimate = -179.51119436 Ry estimated scf accuracy < 0.02424900 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 120.3 secs total energy = -179.50439453 Ry Harris-Foulkes estimate = -179.51063354 Ry estimated scf accuracy < 0.02120671 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 3.2 total cpu time spent up to now is 140.3 secs total energy = -179.50852480 Ry Harris-Foulkes estimate = -179.51265148 Ry estimated scf accuracy < 0.02534809 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 155.0 secs total energy = -179.50680449 Ry Harris-Foulkes estimate = -179.50901473 Ry estimated scf accuracy < 0.01167163 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 1.6 total cpu time spent up to now is 170.5 secs total energy = -179.50619283 Ry Harris-Foulkes estimate = -179.50730175 Ry estimated scf accuracy < 0.00463057 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 188.3 secs total energy = -179.50646827 Ry Harris-Foulkes estimate = -179.50657721 Ry estimated scf accuracy < 0.00075064 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 3.4 total cpu time spent up to now is 206.2 secs total energy = -179.50645397 Ry Harris-Foulkes estimate = -179.50649236 Ry estimated scf accuracy < 0.00042390 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 1.1 total cpu time spent up to now is 221.2 secs total energy = -179.50640125 Ry Harris-Foulkes estimate = -179.50645863 Ry estimated scf accuracy < 0.00028549 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 1.2 total cpu time spent up to now is 236.2 secs total energy = -179.50637511 Ry Harris-Foulkes estimate = -179.50641115 Ry estimated scf accuracy < 0.00009697 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-07, avg # of iterations = 2.9 total cpu time spent up to now is 254.7 secs total energy = -179.50639364 Ry Harris-Foulkes estimate = -179.50639385 Ry estimated scf accuracy < 0.00000129 Ry iteration # 15 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 2.8 total cpu time spent up to now is 275.0 secs total energy = -179.50639379 Ry Harris-Foulkes estimate = -179.50639393 Ry estimated scf accuracy < 0.00000033 Ry iteration # 16 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 294.0 secs total energy = -179.50639388 Ry Harris-Foulkes estimate = -179.50639392 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 310.1 secs total energy = -179.50639388 Ry Harris-Foulkes estimate = -179.50639389 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 329.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2015 PWs) bands (ev): -32.1140 -32.1140 -32.0411 -32.0411 -13.1481 -13.1481 -12.8801 -12.8801 -11.8263 -11.8263 -11.4977 -11.4977 -11.4214 -11.4214 -11.4063 -11.4063 0.7319 0.7319 6.5968 6.5968 7.9810 7.9810 8.6202 8.6202 8.6250 8.6250 11.9921 11.9921 12.0222 12.0222 12.1694 12.1694 13.8318 13.8318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2564 ( 2026 PWs) bands (ev): -32.1055 -32.1055 -32.0378 -32.0378 -13.1505 -13.1505 -12.9116 -12.9116 -11.8298 -11.8298 -11.5408 -11.5408 -11.4722 -11.4722 -11.4200 -11.4200 0.8584 0.8584 6.8680 6.8680 7.5480 7.5480 8.6825 8.6825 9.0045 9.0045 11.5279 11.5279 12.1971 12.1971 12.3138 12.3138 12.6609 12.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5128 ( 2023 PWs) bands (ev): -32.0836 -32.0836 -32.0308 -32.0308 -13.1601 -13.1601 -12.9935 -12.9935 -11.8370 -11.8370 -11.6391 -11.6391 -11.5800 -11.5800 -11.4558 -11.4558 1.1239 1.1239 7.2009 7.2009 7.5441 7.5441 8.7776 8.7776 9.1725 9.1725 10.7165 10.7165 11.6217 11.6217 12.6926 12.6926 12.7457 12.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7692 ( 2030 PWs) bands (ev): -32.0585 -32.0585 -32.0269 -32.0269 -13.1705 -13.1705 -13.0889 -13.0889 -11.8430 -11.8430 -11.7515 -11.7515 -11.6358 -11.6358 -11.5041 -11.5041 1.3271 1.3271 7.1082 7.1082 8.2198 8.2198 8.8082 8.8082 9.2049 9.2049 10.1643 10.1643 11.0544 11.0544 13.2232 13.2232 13.3039 13.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0256 ( 2036 PWs) bands (ev): -32.0447 -32.0447 -32.0286 -32.0286 -13.1591 -13.1591 -13.1484 -13.1484 -11.8291 -11.8291 -11.8194 -11.8194 -11.6381 -11.6381 -11.5324 -11.5324 1.3924 1.3924 7.0864 7.0864 8.3826 8.3826 8.8050 8.8050 9.6621 9.6621 9.7749 9.7749 10.7781 10.7781 13.3099 13.3099 13.5409 13.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2283-0.1168 ( 2026 PWs) bands (ev): -32.1055 -32.1055 -32.0378 -32.0378 -13.1505 -13.1505 -12.9116 -12.9116 -11.8298 -11.8298 -11.5408 -11.5408 -11.4722 -11.4722 -11.4200 -11.4200 0.8584 0.8584 6.8680 6.8680 7.5480 7.5480 8.6825 8.6825 9.0045 9.0045 11.5279 11.5279 12.1971 12.1971 12.3138 12.3138 12.6609 12.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283 0.1396 ( 2018 PWs) bands (ev): -32.1051 -32.1051 -32.0382 -32.0382 -13.1484 -13.1484 -12.9137 -12.9137 -11.8268 -11.8268 -11.5409 -11.5409 -11.4778 -11.4778 -11.4177 -11.4177 0.8639 0.8639 6.7844 6.7844 7.6108 7.6108 8.6944 8.6944 9.0567 9.0567 11.5224 11.5224 12.1469 12.1469 12.2057 12.2057 12.9961 12.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283 0.3960 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283 0.6524 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283-1.1424 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283-0.8860 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283-0.6296 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2283-0.3732 ( 2031 PWs) bands (ev): -32.0908 -32.0908 -32.0321 -32.0321 -13.1589 -13.1589 -12.9667 -12.9667 -11.8356 -11.8356 -11.6138 -11.6138 -11.5519 -11.5519 -11.4398 -11.4398 1.0506 1.0506 7.2075 7.2075 7.3592 7.3592 8.7082 8.7082 9.2712 9.2712 11.0289 11.0289 11.9645 11.9645 12.3613 12.3613 12.5205 12.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565-0.2336 ( 2023 PWs) bands (ev): -32.0836 -32.0836 -32.0308 -32.0308 -13.1601 -13.1601 -12.9935 -12.9935 -11.8370 -11.8370 -11.6391 -11.6391 -11.5800 -11.5800 -11.4558 -11.4558 1.1239 1.1239 7.2009 7.2009 7.5441 7.5441 8.7776 8.7776 9.1725 9.1725 10.7165 10.7165 11.6217 11.6217 12.6926 12.6926 12.7457 12.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565 0.0228 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565 0.2792 ( 2026 PWs) bands (ev): -32.0828 -32.0828 -32.0316 -32.0316 -13.1569 -13.1569 -13.0012 -13.0012 -11.8294 -11.8294 -11.6499 -11.6499 -11.5861 -11.5861 -11.4403 -11.4403 1.1332 1.1332 6.7969 6.7969 7.8072 7.8072 8.7797 8.7797 9.4706 9.4706 10.6205 10.6205 11.7089 11.7089 12.5962 12.5962 12.9925 12.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565 0.5356 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7328 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565-1.2592 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9256 13.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4565-1.0028 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4565-0.7464 ( 2061 PWs) bands (ev): -32.0488 -32.0488 -32.0247 -32.0247 -13.1769 -13.1769 -13.1160 -13.1160 -11.8477 -11.8477 -11.7857 -11.7857 -11.6718 -11.6718 -11.5350 -11.5350 1.4086 1.4086 7.3556 7.3556 8.2677 8.2677 8.4316 8.4316 9.5654 9.5654 10.6572 10.6572 10.9542 10.9542 11.6579 11.6579 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4565-0.4900 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6848-0.3504 ( 2030 PWs) bands (ev): -32.0585 -32.0585 -32.0269 -32.0269 -13.1705 -13.1705 -13.0889 -13.0889 -11.8430 -11.8430 -11.7515 -11.7515 -11.6358 -11.6358 -11.5041 -11.5041 1.3271 1.3271 7.1082 7.1082 8.2198 8.2198 8.8082 8.8082 9.2049 9.2049 10.1643 10.1643 11.0544 11.0544 13.2232 13.2232 13.3039 13.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6848-0.0940 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6848 0.1624 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7327 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6848 0.4188 ( 2045 PWs) bands (ev): -32.0593 -32.0593 -32.0261 -32.0261 -13.1741 -13.1741 -13.1001 -13.1001 -11.8445 -11.8445 -11.7718 -11.7718 -11.6307 -11.6307 -11.4644 -11.4644 1.3212 1.3212 6.7086 6.7086 8.3369 8.3369 8.7404 8.7404 9.5528 9.5528 9.9648 9.9648 11.3934 11.3934 13.2117 13.2117 13.3548 13.3549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6848-1.3761 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6848-1.1196 ( 2041 PWs) bands (ev): -32.0373 -32.0373 -32.0275 -32.0275 -13.1765 -13.1765 -13.1512 -13.1512 -11.8779 -11.8779 -11.8093 -11.8093 -11.6498 -11.6498 -11.5604 -11.5604 1.4495 1.4495 7.4299 7.4299 7.9442 7.9442 8.5525 8.5525 9.9217 9.9217 10.3241 10.3241 11.2151 11.2151 12.2243 12.2243 13.1926 13.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6848-0.8632 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6848-0.6068 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9130 0.4672 ( 2036 PWs) bands (ev): -32.0447 -32.0447 -32.0286 -32.0286 -13.1591 -13.1591 -13.1484 -13.1484 -11.8291 -11.8291 -11.8194 -11.8194 -11.6381 -11.6381 -11.5324 -11.5324 1.3924 1.3924 7.0864 7.0864 8.3826 8.3826 8.8050 8.8050 9.6621 9.6621 9.7749 9.7749 10.7781 10.7781 13.3099 13.3099 13.5409 13.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9130 0.7236 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9130 0.9800 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9257 13.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9130 1.2364 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9130-0.5584 ( 2036 PWs) bands (ev): -32.0486 -32.0486 -32.0247 -32.0247 -13.1786 -13.1786 -13.1494 -13.1494 -11.8514 -11.8514 -11.8274 -11.8274 -11.6326 -11.6326 -11.4751 -11.4751 1.3730 1.3730 6.7152 6.7152 8.5150 8.5150 8.6965 8.6965 9.4752 9.4752 9.7870 9.7870 11.3050 11.3050 13.6120 13.6120 14.0882 14.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910-0.1168 ( 2026 PWs) bands (ev): -32.1055 -32.1055 -32.0378 -32.0378 -13.1505 -13.1505 -12.9116 -12.9116 -11.8298 -11.8298 -11.5408 -11.5408 -11.4722 -11.4722 -11.4200 -11.4200 0.8584 0.8584 6.8680 6.8680 7.5480 7.5480 8.6825 8.6825 9.0045 9.0045 11.5279 11.5279 12.1971 12.1971 12.3138 12.3138 12.6609 12.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910 0.1396 ( 2018 PWs) bands (ev): -32.1051 -32.1051 -32.0382 -32.0382 -13.1484 -13.1484 -12.9137 -12.9137 -11.8268 -11.8268 -11.5409 -11.5409 -11.4778 -11.4778 -11.4177 -11.4177 0.8639 0.8639 6.7844 6.7844 7.6108 7.6108 8.6944 8.6944 9.0567 9.0567 11.5224 11.5224 12.1469 12.1469 12.2057 12.2057 12.9962 12.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910 0.3960 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910 0.6524 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910-1.1424 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910-0.8860 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910-0.6296 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1910-0.3732 ( 2031 PWs) bands (ev): -32.0908 -32.0908 -32.0321 -32.0321 -13.1589 -13.1589 -12.9667 -12.9667 -11.8356 -11.8356 -11.6138 -11.6138 -11.5519 -11.5519 -11.4398 -11.4398 1.0506 1.0506 7.2075 7.2075 7.3592 7.3592 8.7082 8.7082 9.2712 9.2712 11.0289 11.0289 11.9645 11.9645 12.3613 12.3613 12.5204 12.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373-0.2336 ( 2018 PWs) bands (ev): -32.1051 -32.1051 -32.0382 -32.0382 -13.1484 -13.1484 -12.9137 -12.9137 -11.8268 -11.8268 -11.5409 -11.5409 -11.4778 -11.4778 -11.4177 -11.4177 0.8639 0.8639 6.7844 6.7844 7.6108 7.6108 8.6944 8.6944 9.0567 9.0567 11.5224 11.5224 12.1469 12.1469 12.2057 12.2057 12.9962 12.9962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373 0.0228 ( 2015 PWs) bands (ev): -32.1125 -32.1125 -32.0427 -32.0427 -13.1401 -13.1401 -12.8862 -12.8862 -11.8171 -11.8171 -11.4960 -11.4960 -11.4232 -11.4232 -11.4197 -11.4197 0.7513 0.7513 6.4691 6.4691 8.1764 8.1764 8.6304 8.6304 8.6350 8.6350 11.9998 11.9998 12.0279 12.0279 12.0748 12.0748 13.7309 13.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373 0.2792 ( 2012 PWs) bands (ev): -32.1032 -32.1032 -32.0401 -32.0401 -13.1392 -13.1392 -12.9206 -12.9206 -11.8162 -11.8162 -11.5396 -11.5396 -11.4755 -11.4755 -11.4367 -11.4367 0.8824 0.8824 6.6759 6.6759 7.8269 7.8269 8.6860 8.6860 8.9862 8.9862 11.4732 11.4732 12.0501 12.0501 12.2932 12.2932 12.5932 12.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373 0.5356 ( 2023 PWs) bands (ev): -32.0810 -32.0810 -32.0335 -32.0335 -13.1501 -13.1501 -13.0026 -13.0026 -11.8253 -11.8253 -11.6431 -11.6431 -11.5710 -11.5710 -11.4751 -11.4751 1.1365 1.1365 7.3701 7.3701 7.4933 7.4933 8.7743 8.7743 9.0186 9.0186 10.6232 10.6232 11.3793 11.3793 12.6741 12.6741 12.9283 12.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373-1.2592 ( 2038 PWs) bands (ev): -32.0563 -32.0563 -32.0292 -32.0292 -13.1648 -13.1648 -13.0960 -13.0960 -11.8386 -11.8386 -11.7580 -11.7580 -11.6194 -11.6194 -11.5169 -11.5169 1.3277 1.3277 7.2254 7.2254 8.2053 8.2053 8.7981 8.7981 9.0695 9.0695 10.0542 10.0542 10.9196 10.9196 13.1728 13.1728 13.5942 13.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373-1.0028 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1627 -13.1627 -13.1477 -13.1477 -11.8309 -11.8309 -11.8224 -11.8224 -11.6386 -11.6386 -11.5224 -11.5224 1.3895 1.3895 7.0238 7.0238 8.3998 8.3998 8.7881 8.7881 9.6683 9.6683 9.7663 9.7663 10.8304 10.8304 13.3749 13.3749 13.6158 13.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373-0.7464 ( 2039 PWs) bands (ev): -32.0601 -32.0601 -32.0253 -32.0253 -13.1753 -13.1753 -13.0876 -13.0876 -11.8461 -11.8461 -11.7536 -11.7536 -11.6446 -11.6446 -11.4844 -11.4844 1.3249 1.3249 6.9116 6.9116 8.2547 8.2547 8.7951 8.7951 9.4224 9.4224 10.1745 10.1745 11.2487 11.2487 13.1726 13.1726 13.3740 13.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0373-0.4900 ( 2031 PWs) bands (ev): -32.0843 -32.0843 -32.0301 -32.0301 -13.1628 -13.1628 -12.9931 -12.9931 -11.8385 -11.8385 -11.6418 -11.6418 -11.5858 -11.5858 -11.4421 -11.4421 1.1225 1.1225 6.9557 6.9557 7.6850 7.6850 8.7800 8.7800 9.3587 9.3587 10.7079 10.7079 11.7780 11.7780 12.5833 12.5833 12.9137 12.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-0.3504 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-0.0940 ( 2012 PWs) bands (ev): -32.1032 -32.1032 -32.0401 -32.0401 -13.1392 -13.1392 -12.9206 -12.9206 -11.8162 -11.8162 -11.5396 -11.5396 -11.4755 -11.4755 -11.4367 -11.4367 0.8824 0.8824 6.6759 6.6759 7.8269 7.8269 8.6860 8.6860 8.9862 8.9862 11.4732 11.4732 12.0501 12.0501 12.2932 12.2932 12.5932 12.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655 0.1624 ( 2017 PWs) bands (ev): -32.1021 -32.1021 -32.0413 -32.0413 -13.1335 -13.1335 -12.9262 -12.9262 -11.8081 -11.8081 -11.5416 -11.5416 -11.4899 -11.4899 -11.4294 -11.4294 0.8960 0.8960 6.5478 6.5478 7.8872 7.8872 8.7150 8.7150 9.1437 9.1437 11.4878 11.4878 11.7879 11.7879 12.2816 12.2816 13.2556 13.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655 0.4188 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0843 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-1.3761 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-1.1196 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-0.8632 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9434 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2655-0.6068 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-0.4672 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-0.2108 ( 2023 PWs) bands (ev): -32.0810 -32.0810 -32.0335 -32.0335 -13.1501 -13.1501 -13.0026 -13.0026 -11.8253 -11.8253 -11.6431 -11.6431 -11.5710 -11.5710 -11.4751 -11.4751 1.1365 1.1365 7.3701 7.3701 7.4933 7.4933 8.7743 8.7743 9.0186 9.0186 10.6232 10.6232 11.3793 11.3793 12.6741 12.6741 12.9283 12.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938 0.0456 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0842 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938 0.3020 ( 2038 PWs) bands (ev): -32.0797 -32.0797 -32.0348 -32.0348 -13.1442 -13.1442 -13.0147 -13.0147 -11.8124 -11.8124 -11.6640 -11.6640 -11.5780 -11.5780 -11.4514 -11.4514 1.1498 1.1498 6.7488 6.7488 7.8912 7.8912 8.7773 8.7773 9.4852 9.4852 10.4992 10.4992 11.4189 11.4189 12.7407 12.7409 13.0048 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-1.4929 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-1.2364 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-0.9800 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4938-0.7236 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040 0.3504 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040 0.6068 ( 2038 PWs) bands (ev): -32.0563 -32.0563 -32.0292 -32.0292 -13.1648 -13.1648 -13.0960 -13.0960 -11.8386 -11.8386 -11.7580 -11.7580 -11.6194 -11.6194 -11.5169 -11.5169 1.3277 1.3277 7.2254 7.2254 8.2053 8.2053 8.7981 8.7981 9.0695 9.0695 10.0542 10.0542 10.9196 10.9196 13.1728 13.1728 13.5942 13.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040 0.8632 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040 1.1196 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040-0.6752 ( 2046 PWs) bands (ev): -32.0572 -32.0572 -32.0283 -32.0283 -13.1675 -13.1675 -13.1080 -13.1080 -11.8374 -11.8374 -11.7809 -11.7809 -11.6177 -11.6177 -11.4740 -11.4740 1.3218 1.3218 6.7779 6.7779 8.3421 8.3421 8.7311 8.7311 9.5093 9.5093 9.8074 9.8074 11.2163 11.2163 13.3149 13.3149 13.5820 13.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040-0.4188 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040-0.1624 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-1.1040 0.0940 ( 2040 PWs) bands (ev): -32.0358 -32.0358 -32.0291 -32.0291 -13.1710 -13.1710 -13.1497 -13.1497 -11.8729 -11.8729 -11.7984 -11.7984 -11.6584 -11.6584 -11.5787 -11.5787 1.4556 1.4556 7.5931 7.5931 8.0640 8.0640 8.4906 8.4906 9.8246 9.8246 10.2533 10.2533 11.3368 11.3368 11.5118 11.5118 13.8785 13.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758 0.2336 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758 0.4900 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1627 -13.1627 -13.1477 -13.1477 -11.8309 -11.8309 -11.8224 -11.8224 -11.6386 -11.6386 -11.5224 -11.5224 1.3895 1.3895 7.0238 7.0238 8.3998 8.3998 8.7881 8.7881 9.6683 9.6683 9.7663 9.7663 10.8304 10.8304 13.3749 13.3749 13.6158 13.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758 0.7464 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758 1.0028 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758-0.7920 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758-0.5356 ( 2036 PWs) bands (ev): -32.0481 -32.0481 -32.0253 -32.0253 -13.1762 -13.1762 -13.1488 -13.1488 -11.8475 -11.8475 -11.8271 -11.8271 -11.6343 -11.6343 -11.4823 -11.4823 1.3758 1.3758 6.7628 6.7628 8.4931 8.4931 8.7113 8.7113 9.5167 9.5167 9.7874 9.7874 11.2089 11.2089 13.5845 13.5845 14.0040 14.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758-0.2792 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8758-0.0228 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475 0.1168 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475 0.3732 ( 2039 PWs) bands (ev): -32.0601 -32.0601 -32.0253 -32.0253 -13.1753 -13.1753 -13.0876 -13.0876 -11.8461 -11.8461 -11.7536 -11.7536 -11.6446 -11.6446 -11.4844 -11.4844 1.3249 1.3249 6.9116 6.9116 8.2547 8.2547 8.7951 8.7951 9.4224 9.4224 10.1745 10.1745 11.2487 11.2487 13.1726 13.1726 13.3739 13.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475 0.6296 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9433 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475 0.8860 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475-0.9088 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475-0.6524 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475-0.3960 ( 2039 PWs) bands (ev): -32.0604 -32.0604 -32.0250 -32.0250 -13.1769 -13.1769 -13.0921 -13.0921 -11.8472 -11.8472 -11.7615 -11.7615 -11.6418 -11.6418 -11.4687 -11.4687 1.3225 1.3225 6.7588 6.7588 8.2991 8.2991 8.7668 8.7668 9.5473 9.5473 10.0986 10.0986 11.4020 11.4020 13.1776 13.1776 13.2237 13.2237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6475-0.1396 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192 0.0000 ( 2031 PWs) bands (ev): -32.0908 -32.0908 -32.0321 -32.0321 -13.1589 -13.1589 -12.9667 -12.9667 -11.8356 -11.8356 -11.6138 -11.6138 -11.5519 -11.5519 -11.4398 -11.4398 1.0506 1.0506 7.2075 7.2075 7.3592 7.3592 8.7082 8.7082 9.2712 9.2712 11.0289 11.0289 11.9645 11.9645 12.3613 12.3613 12.5204 12.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192 0.2564 ( 2031 PWs) bands (ev): -32.0843 -32.0843 -32.0301 -32.0301 -13.1628 -13.1628 -12.9931 -12.9931 -11.8385 -11.8385 -11.6418 -11.6418 -11.5858 -11.5858 -11.4421 -11.4421 1.1225 1.1225 6.9557 6.9557 7.6850 7.6850 8.7800 8.7800 9.3587 9.3587 10.7079 10.7079 11.7780 11.7780 12.5833 12.5833 12.9137 12.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192 0.5128 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192 0.7692 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192-1.0256 ( 2040 PWs) bands (ev): -32.0358 -32.0358 -32.0291 -32.0291 -13.1710 -13.1710 -13.1497 -13.1497 -11.8729 -11.8729 -11.7984 -11.7984 -11.6584 -11.6584 -11.5787 -11.5787 1.4556 1.4556 7.5931 7.5931 8.0640 8.0640 8.4906 8.4906 9.8246 9.8246 10.2533 10.2533 11.3368 11.3368 11.5118 11.5118 13.8785 13.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192-0.7692 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192-0.5128 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4192-0.2564 ( 2031 PWs) bands (ev): -32.0843 -32.0843 -32.0301 -32.0301 -13.1628 -13.1628 -12.9931 -12.9931 -11.8385 -11.8385 -11.6418 -11.6418 -11.5858 -11.5858 -11.4421 -11.4421 1.1225 1.1225 6.9557 6.9557 7.6850 7.6850 8.7800 8.7800 9.3587 9.3587 10.7079 10.7079 11.7780 11.7780 12.5833 12.5833 12.9137 12.9138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820-0.2336 ( 2023 PWs) bands (ev): -32.0836 -32.0836 -32.0308 -32.0308 -13.1601 -13.1601 -12.9935 -12.9935 -11.8370 -11.8370 -11.6391 -11.6391 -11.5800 -11.5800 -11.4558 -11.4558 1.1239 1.1239 7.2009 7.2009 7.5441 7.5441 8.7776 8.7776 9.1725 9.1725 10.7165 10.7165 11.6217 11.6217 12.6926 12.6926 12.7457 12.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820 0.0228 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820 0.2792 ( 2026 PWs) bands (ev): -32.0828 -32.0828 -32.0316 -32.0316 -13.1569 -13.1569 -13.0012 -13.0012 -11.8294 -11.8294 -11.6499 -11.6499 -11.5861 -11.5861 -11.4403 -11.4403 1.1332 1.1332 6.7969 6.7969 7.8072 7.8072 8.7797 8.7797 9.4706 9.4706 10.6205 10.6205 11.7089 11.7089 12.5962 12.5962 12.9925 12.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820 0.5356 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7327 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820-1.2592 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9256 13.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820-1.0028 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820-0.7464 ( 2061 PWs) bands (ev): -32.0488 -32.0488 -32.0247 -32.0247 -13.1769 -13.1769 -13.1160 -13.1160 -11.8477 -11.8477 -11.7857 -11.7857 -11.6718 -11.6718 -11.5350 -11.5350 1.4086 1.4086 7.3556 7.3556 8.2677 8.2677 8.4316 8.4316 9.5654 9.5654 10.6572 10.6572 10.9542 10.9542 11.6579 11.6579 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3820-0.4900 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-0.3504 ( 2035 PWs) bands (ev): -32.0896 -32.0896 -32.0333 -32.0333 -13.1539 -13.1539 -12.9715 -12.9715 -11.8292 -11.8292 -11.6151 -11.6151 -11.5526 -11.5526 -11.4452 -11.4452 1.0594 1.0594 7.0662 7.0662 7.5271 7.5271 8.6931 8.6931 9.2816 9.2816 10.9732 10.9732 11.8630 11.8630 12.1848 12.1848 12.8213 12.8213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-0.0940 ( 2012 PWs) bands (ev): -32.1032 -32.1032 -32.0401 -32.0401 -13.1392 -13.1392 -12.9206 -12.9206 -11.8162 -11.8162 -11.5396 -11.5396 -11.4755 -11.4755 -11.4367 -11.4367 0.8824 0.8824 6.6759 6.6759 7.8269 7.8269 8.6860 8.6860 8.9862 8.9862 11.4732 11.4732 12.0501 12.0501 12.2932 12.2932 12.5932 12.5932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537 0.1624 ( 2017 PWs) bands (ev): -32.1021 -32.1021 -32.0413 -32.0413 -13.1335 -13.1335 -12.9262 -12.9262 -11.8081 -11.8081 -11.5416 -11.5416 -11.4899 -11.4899 -11.4294 -11.4294 0.8960 0.8960 6.5478 6.5478 7.8872 7.8872 8.7150 8.7150 9.1437 9.1437 11.4878 11.4878 11.7879 11.7879 12.2816 12.2816 13.2556 13.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537 0.4188 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0842 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-1.3761 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-1.1196 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-0.8632 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9433 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1537-0.6068 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-0.4672 ( 2026 PWs) bands (ev): -32.0828 -32.0828 -32.0316 -32.0316 -13.1569 -13.1569 -13.0012 -13.0012 -11.8294 -11.8294 -11.6499 -11.6499 -11.5861 -11.5861 -11.4403 -11.4403 1.1332 1.1332 6.7969 6.7969 7.8072 7.8072 8.7797 8.7797 9.4706 9.4706 10.6205 10.6205 11.7089 11.7089 12.5962 12.5962 12.9925 12.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-0.2108 ( 2017 PWs) bands (ev): -32.1021 -32.1021 -32.0413 -32.0413 -13.1335 -13.1335 -12.9262 -12.9262 -11.8081 -11.8081 -11.5416 -11.5416 -11.4899 -11.4899 -11.4294 -11.4294 0.8960 0.8960 6.5478 6.5478 7.8872 7.8872 8.7150 8.7150 9.1437 9.1437 11.4878 11.4878 11.7879 11.7879 12.2816 12.2816 13.2556 13.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745 0.0456 ( 2006 PWs) bands (ev): -32.1087 -32.1087 -32.0466 -32.0466 -13.1190 -13.1190 -12.9027 -12.9027 -11.7919 -11.7919 -11.4913 -11.4913 -11.4549 -11.4549 -11.4280 -11.4280 0.7989 0.7989 6.2299 6.2299 8.6133 8.6133 8.6556 8.6556 8.6610 8.6610 11.6150 11.6150 12.1136 12.1136 12.1603 12.1603 13.5716 13.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745 0.3020 ( 2024 PWs) bands (ev): -32.0992 -32.0992 -32.0443 -32.0443 -13.1187 -13.1187 -12.9379 -12.9379 -11.7901 -11.7901 -11.5441 -11.5441 -11.4858 -11.4858 -11.4558 -11.4558 0.9226 0.9226 6.4547 6.4547 8.1531 8.1531 8.7030 8.7030 9.0406 9.0406 11.3067 11.3067 11.7002 11.7002 12.4181 12.4181 12.7074 12.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-1.4929 ( 2028 PWs) bands (ev): -32.0776 -32.0776 -32.0369 -32.0369 -13.1366 -13.1366 -13.0170 -13.0170 -11.8076 -11.8076 -11.6573 -11.6573 -11.5594 -11.5594 -11.4904 -11.4904 1.1531 1.1531 7.1782 7.1782 7.7255 7.7255 8.7723 8.7723 9.0310 9.0310 10.4786 10.4786 11.1598 11.1598 12.7561 12.7561 13.1841 13.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-1.2364 ( 2046 PWs) bands (ev): -32.0548 -32.0548 -32.0307 -32.0307 -13.1605 -13.1605 -13.1054 -13.1054 -11.8333 -11.8333 -11.7714 -11.7714 -11.6078 -11.6078 -11.5127 -11.5127 1.3263 1.3263 7.1452 7.1452 8.2403 8.2403 8.7712 8.7712 9.1507 9.1507 9.8932 9.8932 10.8983 10.8983 13.2596 13.2596 13.9800 13.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-0.9800 ( 2034 PWs) bands (ev): -32.0468 -32.0468 -32.0265 -32.0265 -13.1699 -13.1699 -13.1478 -13.1478 -11.8382 -11.8382 -11.8260 -11.8260 -11.6375 -11.6375 -11.5011 -11.5011 1.3827 1.3827 6.8860 6.8860 8.4443 8.4443 8.7488 8.7488 9.6084 9.6084 9.7797 9.7797 10.9986 10.9986 13.4985 13.4985 13.8046 13.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0745-0.7236 ( 2039 PWs) bands (ev): -32.0604 -32.0604 -32.0250 -32.0250 -13.1769 -13.1769 -13.0921 -13.0921 -11.8472 -11.8472 -11.7615 -11.7615 -11.6418 -11.6418 -11.4687 -11.4687 1.3225 1.3225 6.7588 6.7588 8.2991 8.2991 8.7668 8.7668 9.5473 9.5473 10.0986 10.0986 11.4020 11.4020 13.1776 13.1776 13.2237 13.2237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-0.5840 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7328 13.7330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-0.3276 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0842 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-0.0712 ( 2024 PWs) bands (ev): -32.0992 -32.0992 -32.0443 -32.0443 -13.1187 -13.1187 -12.9379 -12.9379 -11.7901 -11.7901 -11.5441 -11.5441 -11.4858 -11.4858 -11.4558 -11.4558 0.9226 0.9226 6.4547 6.4547 8.1531 8.1531 8.7030 8.7030 9.0406 9.0406 11.3067 11.3067 11.7002 11.7002 12.4181 12.4181 12.7074 12.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028 0.1852 ( 2016 PWs) bands (ev): -32.0978 -32.0978 -32.0455 -32.0455 -13.1117 -13.1117 -12.9447 -12.9447 -11.7797 -11.7797 -11.5523 -11.5523 -11.4977 -11.4977 -11.4470 -11.4470 0.9365 0.9365 6.3585 6.3585 8.1443 8.1443 8.7327 8.7327 9.2682 9.2682 11.3187 11.3187 11.4709 11.4709 12.4363 12.4363 13.1053 13.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-1.6097 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-1.3533 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-1.0968 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3028-0.8404 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950 0.2336 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9256 13.9256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950 0.4900 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950 0.7464 ( 2028 PWs) bands (ev): -32.0776 -32.0776 -32.0369 -32.0369 -13.1366 -13.1366 -13.0170 -13.0170 -11.8076 -11.8076 -11.6573 -11.6573 -11.5594 -11.5594 -11.4904 -11.4904 1.1531 1.1531 7.1782 7.1782 7.7255 7.7255 8.7723 8.7723 9.0310 9.0310 10.4786 10.4786 11.1598 11.1598 12.7561 12.7561 13.1841 13.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950 1.0028 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950-0.7920 ( 2036 PWs) bands (ev): -32.0766 -32.0766 -32.0380 -32.0380 -13.1310 -13.1310 -13.0271 -13.0271 -11.7957 -11.7957 -11.6765 -11.6765 -11.5650 -11.5650 -11.4713 -11.4713 1.1627 1.1627 6.8142 6.8142 7.9126 7.9126 8.7742 8.7742 9.4079 9.4079 10.3879 10.3879 11.1432 11.1432 12.9650 12.9650 13.0104 13.0106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950-0.5356 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950-0.2792 ( 2042 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1697 -13.1697 -13.1315 -13.1315 -11.8540 -11.8540 -11.7999 -11.7999 -11.6239 -11.6239 -11.5501 -11.5501 1.4049 1.4049 7.5398 7.5398 7.7548 7.7548 8.4580 8.4580 9.8517 9.8517 10.5077 10.5077 10.8023 10.8023 12.4152 12.4152 13.1247 13.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6526 0.6526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.2950-0.0228 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667 0.1168 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667 0.3732 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667 0.6296 ( 2046 PWs) bands (ev): -32.0548 -32.0548 -32.0307 -32.0307 -13.1605 -13.1605 -13.1054 -13.1054 -11.8333 -11.8333 -11.7714 -11.7714 -11.6078 -11.6078 -11.5127 -11.5127 1.3263 1.3263 7.1452 7.1452 8.2403 8.2403 8.7712 8.7712 9.1507 9.1507 9.8932 9.8932 10.8983 10.8983 13.2596 13.2596 13.9800 13.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667 0.8860 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667-0.9088 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667-0.6524 ( 2050 PWs) bands (ev): -32.0553 -32.0553 -32.0303 -32.0303 -13.1612 -13.1612 -13.1108 -13.1108 -11.8315 -11.8315 -11.7822 -11.7822 -11.6083 -11.6083 -11.4936 -11.4936 1.3239 1.3239 6.9476 6.9476 8.3026 8.3026 8.7437 8.7437 9.3645 9.3645 9.7715 9.7715 11.0095 11.0095 13.3446 13.3446 13.8495 13.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667-0.3960 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-1.0667-0.1396 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385 0.0000 ( 2061 PWs) bands (ev): -32.0488 -32.0488 -32.0247 -32.0247 -13.1769 -13.1769 -13.1160 -13.1160 -11.8477 -11.8477 -11.7857 -11.7857 -11.6718 -11.6718 -11.5350 -11.5350 1.4086 1.4086 7.3556 7.3556 8.2677 8.2677 8.4316 8.4316 9.5654 9.5654 10.6572 10.6572 10.9542 10.9542 11.6579 11.6579 13.5260 13.5260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385 0.2564 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9434 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385 0.5128 ( 2034 PWs) bands (ev): -32.0468 -32.0468 -32.0265 -32.0265 -13.1699 -13.1699 -13.1478 -13.1478 -11.8382 -11.8382 -11.8260 -11.8260 -11.6375 -11.6375 -11.5011 -11.5011 1.3827 1.3827 6.8860 6.8860 8.4443 8.4443 8.7488 8.7488 9.6084 9.6084 9.7797 9.7797 10.9986 10.9986 13.4985 13.4985 13.8046 13.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385 0.7692 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385-1.0256 ( 2042 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1697 -13.1697 -13.1315 -13.1315 -11.8540 -11.8540 -11.7999 -11.7999 -11.6239 -11.6239 -11.5501 -11.5501 1.4049 1.4049 7.5398 7.5398 7.7548 7.7548 8.4580 8.4580 9.8517 9.8517 10.5077 10.5077 10.8023 10.8023 12.4152 12.4152 13.1247 13.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6526 0.6526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385-0.7692 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385-0.5128 ( 2034 PWs) bands (ev): -32.0468 -32.0468 -32.0265 -32.0265 -13.1699 -13.1699 -13.1478 -13.1478 -11.8382 -11.8382 -11.8260 -11.8260 -11.6375 -11.6375 -11.5011 -11.5011 1.3827 1.3827 6.8860 6.8860 8.4443 8.4443 8.7488 8.7488 9.6084 9.6084 9.7797 9.7797 10.9986 10.9986 13.4985 13.4985 13.8046 13.8046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8385-0.2564 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9434 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102-0.1168 ( 2040 PWs) bands (ev): -32.0677 -32.0677 -32.0263 -32.0263 -13.1710 -13.1710 -13.0533 -13.0533 -11.8384 -11.8384 -11.7196 -11.7196 -11.6338 -11.6338 -11.4839 -11.4839 1.2775 1.2775 7.1262 7.1262 8.0070 8.0070 8.6343 8.6343 9.3656 9.3656 10.5979 10.5979 11.2259 11.2259 12.2916 12.2916 13.0562 13.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102 0.1396 ( 2045 PWs) bands (ev): -32.0678 -32.0678 -32.0262 -32.0262 -13.1715 -13.1715 -13.0553 -13.0553 -11.8380 -11.8380 -11.7234 -11.7234 -11.6348 -11.6348 -11.4756 -11.4756 1.2777 1.2777 6.9965 6.9965 8.0695 8.0695 8.6291 8.6291 9.4932 9.4932 10.4600 10.4600 11.5076 11.5076 12.0621 12.0621 13.2601 13.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102 0.3960 ( 2039 PWs) bands (ev): -32.0604 -32.0604 -32.0250 -32.0250 -13.1769 -13.1769 -13.0921 -13.0921 -11.8472 -11.8472 -11.7615 -11.7615 -11.6418 -11.6418 -11.4687 -11.4687 1.3225 1.3225 6.7588 6.7588 8.2991 8.2991 8.7668 8.7668 9.5473 9.5473 10.0986 10.0986 11.4020 11.4020 13.1776 13.1776 13.2237 13.2237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102 0.6524 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102-1.1424 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102-0.8860 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102-0.6296 ( 2040 PWs) bands (ev): -32.0482 -32.0482 -32.0251 -32.0251 -13.1759 -13.1759 -13.1286 -13.1286 -11.8480 -11.8480 -11.8001 -11.8001 -11.6580 -11.6580 -11.5167 -11.5167 1.3970 1.3970 7.0664 7.0664 8.4145 8.4145 8.5437 8.5437 9.6826 9.6826 10.0801 10.0801 11.1320 11.1320 12.2836 12.2836 13.9433 13.9434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6102-0.3732 ( 2039 PWs) bands (ev): -32.0601 -32.0601 -32.0253 -32.0253 -13.1753 -13.1753 -13.0876 -13.0876 -11.8461 -11.8461 -11.7536 -11.7536 -11.6446 -11.6446 -11.4844 -11.4844 1.3249 1.3249 6.9116 6.9116 8.2547 8.2547 8.7951 8.7951 9.4224 9.4224 10.1745 10.1745 11.2487 11.2487 13.1726 13.1726 13.3740 13.3740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-0.3504 ( 2030 PWs) bands (ev): -32.0585 -32.0585 -32.0269 -32.0269 -13.1705 -13.1705 -13.0889 -13.0889 -11.8430 -11.8430 -11.7515 -11.7515 -11.6358 -11.6358 -11.5041 -11.5041 1.3271 1.3271 7.1082 7.1082 8.2198 8.2198 8.8082 8.8082 9.2049 9.2049 10.1643 10.1643 11.0544 11.0544 13.2232 13.2232 13.3039 13.3039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-0.0940 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730 0.1624 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7327 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730 0.4188 ( 2045 PWs) bands (ev): -32.0593 -32.0593 -32.0261 -32.0261 -13.1741 -13.1741 -13.1001 -13.1001 -11.8445 -11.8445 -11.7718 -11.7718 -11.6307 -11.6307 -11.4644 -11.4644 1.3212 1.3212 6.7086 6.7086 8.3369 8.3369 8.7404 8.7404 9.5528 9.5528 9.9648 9.9648 11.3934 11.3934 13.2117 13.2117 13.3548 13.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-1.3761 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-1.1196 ( 2041 PWs) bands (ev): -32.0373 -32.0373 -32.0275 -32.0275 -13.1765 -13.1765 -13.1512 -13.1512 -11.8779 -11.8779 -11.8093 -11.8093 -11.6498 -11.6498 -11.5604 -11.5604 1.4495 1.4495 7.4299 7.4299 7.9442 7.9442 8.5525 8.5525 9.9217 9.9217 10.3241 10.3241 11.2151 11.2151 12.2243 12.2243 13.1926 13.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-0.8632 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5730-0.6068 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-0.4672 ( 2043 PWs) bands (ev): -32.0660 -32.0660 -32.0280 -32.0280 -13.1659 -13.1659 -13.0582 -13.0582 -11.8348 -11.8348 -11.7215 -11.7215 -11.6227 -11.6227 -11.4976 -11.4976 1.2807 1.2807 7.3078 7.3078 7.9029 7.9029 8.5501 8.5501 9.3352 9.3352 10.5860 10.5860 11.0188 11.0188 12.3007 12.3007 13.3305 13.3305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-0.2108 ( 2023 PWs) bands (ev): -32.0810 -32.0810 -32.0335 -32.0335 -13.1501 -13.1501 -13.0026 -13.0026 -11.8253 -11.8253 -11.6431 -11.6431 -11.5710 -11.5710 -11.4751 -11.4751 1.1365 1.1365 7.3701 7.3701 7.4933 7.4933 8.7743 8.7743 9.0186 9.0186 10.6232 10.6232 11.3793 11.3793 12.6741 12.6741 12.9283 12.9283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447 0.0456 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0842 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447 0.3020 ( 2038 PWs) bands (ev): -32.0797 -32.0797 -32.0348 -32.0348 -13.1442 -13.1442 -13.0147 -13.0147 -11.8124 -11.8124 -11.6640 -11.6640 -11.5780 -11.5780 -11.4514 -11.4514 1.1498 1.1498 6.7488 6.7488 7.8912 7.8912 8.7773 8.7773 9.4852 9.4852 10.4992 10.4992 11.4189 11.4189 12.7408 12.7408 13.0048 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-1.4929 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-1.2364 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-0.9800 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3447-0.7236 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-0.5840 ( 2039 PWs) bands (ev): -32.0662 -32.0662 -32.0277 -32.0277 -13.1669 -13.1669 -13.0634 -13.0634 -11.8335 -11.8335 -11.7317 -11.7317 -11.6255 -11.6255 -11.4764 -11.4764 1.2812 1.2812 6.9513 6.9513 8.0998 8.0998 8.5580 8.5580 9.6269 9.6269 10.2834 10.2834 11.6025 11.6025 11.9347 11.9347 13.7327 13.7328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-0.3276 ( 2030 PWs) bands (ev): -32.0865 -32.0865 -32.0365 -32.0365 -13.1405 -13.1405 -12.9844 -12.9844 -11.8118 -11.8118 -11.6227 -11.6227 -11.5503 -11.5503 -11.4598 -11.4598 1.0808 1.0808 6.9177 6.9177 7.7351 7.7351 8.6513 8.6513 9.3363 9.3363 10.8579 10.8579 11.4741 11.4741 12.3072 12.3072 13.0842 13.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-0.0712 ( 2024 PWs) bands (ev): -32.0992 -32.0992 -32.0443 -32.0443 -13.1187 -13.1187 -12.9379 -12.9379 -11.7901 -11.7901 -11.5441 -11.5441 -11.4858 -11.4858 -11.4558 -11.4558 0.9226 0.9226 6.4547 6.4547 8.1531 8.1531 8.7030 8.7030 9.0406 9.0406 11.3067 11.3067 11.7002 11.7002 12.4181 12.4181 12.7074 12.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164 0.1852 ( 2016 PWs) bands (ev): -32.0978 -32.0978 -32.0455 -32.0455 -13.1117 -13.1117 -12.9447 -12.9447 -11.7797 -11.7797 -11.5523 -11.5523 -11.4977 -11.4977 -11.4470 -11.4470 0.9365 0.9365 6.3585 6.3585 8.1443 8.1443 8.7327 8.7327 9.2682 9.2682 11.3187 11.3187 11.4709 11.4709 12.4363 12.4363 13.1053 13.1054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-1.6097 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-1.3533 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-1.0968 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1164-0.8404 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-0.7008 ( 2045 PWs) bands (ev): -32.0593 -32.0593 -32.0261 -32.0261 -13.1741 -13.1741 -13.1001 -13.1001 -11.8445 -11.8445 -11.7718 -11.7718 -11.6307 -11.6307 -11.4644 -11.4644 1.3212 1.3212 6.7086 6.7086 8.3369 8.3369 8.7404 8.7404 9.5528 9.5528 9.9648 9.9648 11.3934 11.3934 13.2117 13.2117 13.3548 13.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-0.4444 ( 2038 PWs) bands (ev): -32.0797 -32.0797 -32.0348 -32.0348 -13.1442 -13.1442 -13.0147 -13.0147 -11.8124 -11.8124 -11.6640 -11.6640 -11.5780 -11.5780 -11.4514 -11.4514 1.1498 1.1498 6.7488 6.7488 7.8912 7.8912 8.7773 8.7773 9.4852 9.4852 10.4992 10.4992 11.4189 11.4189 12.7407 12.7409 13.0048 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-0.1880 ( 2016 PWs) bands (ev): -32.0978 -32.0978 -32.0455 -32.0455 -13.1117 -13.1117 -12.9447 -12.9447 -11.7797 -11.7797 -11.5523 -11.5523 -11.4977 -11.4977 -11.4470 -11.4470 0.9365 0.9365 6.3585 6.3585 8.1443 8.1443 8.7327 8.7327 9.2682 9.2682 11.3187 11.3187 11.4709 11.4709 12.4363 12.4363 13.1053 13.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118 0.0684 ( 2012 PWs) bands (ev): -32.1042 -32.1042 -32.0511 -32.0511 -13.0939 -13.0939 -12.9232 -12.9232 -11.7601 -11.7601 -11.4967 -11.4967 -11.4857 -11.4857 -11.4337 -11.4337 0.8477 0.8477 6.0393 6.0393 8.6817 8.6817 8.6849 8.6849 9.0969 9.0969 11.1450 11.1450 12.1909 12.1909 12.2478 12.2478 13.5392 13.5395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-1.7265 ( 2025 PWs) bands (ev): -32.0954 -32.0954 -32.0480 -32.0480 -13.0988 -13.0988 -12.9554 -12.9554 -11.7633 -11.7633 -11.5614 -11.5614 -11.4904 -11.4904 -11.4664 -11.4664 0.9557 0.9557 6.3079 6.3079 8.3204 8.3204 8.7240 8.7240 9.2156 9.2156 11.0520 11.0520 11.5232 11.5232 12.5162 12.5162 12.8774 12.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-1.4701 ( 2029 PWs) bands (ev): -32.0756 -32.0756 -32.0390 -32.0390 -13.1273 -13.1273 -13.0285 -13.0285 -11.7934 -11.7934 -11.6740 -11.6740 -11.5554 -11.5554 -11.4894 -11.4894 1.1640 1.1640 6.9730 6.9730 7.8616 7.8616 8.7722 8.7722 9.2192 9.2192 10.3726 10.3726 11.0571 11.0571 12.8810 12.8810 13.2911 13.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-1.2137 ( 2050 PWs) bands (ev): -32.0553 -32.0553 -32.0303 -32.0303 -13.1612 -13.1612 -13.1108 -13.1108 -11.8315 -11.8315 -11.7822 -11.7822 -11.6083 -11.6083 -11.4936 -11.4936 1.3239 1.3239 6.9476 6.9476 8.3026 8.3026 8.7437 8.7437 9.3645 9.3645 9.7715 9.7715 11.0095 11.0095 13.3446 13.3446 13.8495 13.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1118-0.9572 ( 2036 PWs) bands (ev): -32.0481 -32.0481 -32.0253 -32.0253 -13.1762 -13.1762 -13.1488 -13.1488 -11.8475 -11.8475 -11.8271 -11.8271 -11.6343 -11.6343 -11.4823 -11.4823 1.3758 1.3758 6.7628 6.7628 8.4931 8.4931 8.7113 8.7113 9.5167 9.5167 9.7874 9.7874 11.2089 11.2089 13.5845 13.5845 14.0040 14.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860 0.1168 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860 0.3732 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860 0.6296 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860 0.8860 ( 2025 PWs) bands (ev): -32.0954 -32.0954 -32.0480 -32.0480 -13.0988 -13.0988 -12.9554 -12.9554 -11.7633 -11.7633 -11.5614 -11.5614 -11.4904 -11.4904 -11.4664 -11.4664 0.9557 0.9557 6.3079 6.3079 8.3204 8.3204 8.7240 8.7240 9.2156 9.2156 11.0520 11.0520 11.5232 11.5232 12.5162 12.5162 12.8774 12.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860-0.9088 ( 2023 PWs) bands (ev): -32.0948 -32.0948 -32.0486 -32.0486 -13.0952 -13.0952 -12.9589 -12.9589 -11.7578 -11.7578 -11.5676 -11.5676 -11.4941 -11.4941 -11.4623 -11.4623 0.9616 0.9616 6.2728 6.2728 8.2991 8.2991 8.7364 8.7364 9.3422 9.3422 11.0103 11.0103 11.4630 11.4630 12.5397 12.5397 13.0627 13.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860-0.6524 ( 2040 PWs) bands (ev): -32.0812 -32.0812 -32.0418 -32.0418 -13.1166 -13.1166 -13.0077 -13.0077 -11.7793 -11.7793 -11.6470 -11.6470 -11.5334 -11.5334 -11.4882 -11.4882 1.1115 1.1115 6.7941 6.7941 7.9235 7.9235 8.5887 8.5887 9.5184 9.5184 10.7244 10.7244 10.9428 10.9428 12.5759 12.5759 13.1839 13.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860-0.3960 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.4860-0.1396 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577 0.0000 ( 2041 PWs) bands (ev): -32.0373 -32.0373 -32.0275 -32.0275 -13.1765 -13.1765 -13.1512 -13.1512 -11.8779 -11.8779 -11.8093 -11.8093 -11.6498 -11.6498 -11.5604 -11.5604 1.4495 1.4495 7.4299 7.4299 7.9442 7.9442 8.5525 8.5525 9.9217 9.9217 10.3241 10.3241 11.2151 11.2151 12.2243 12.2243 13.1926 13.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577 0.2564 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577 0.5128 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577 0.7692 ( 2029 PWs) bands (ev): -32.0756 -32.0756 -32.0390 -32.0390 -13.1273 -13.1273 -13.0285 -13.0285 -11.7934 -11.7934 -11.6740 -11.6740 -11.5554 -11.5554 -11.4894 -11.4894 1.1640 1.1640 6.9730 6.9730 7.8616 7.8616 8.7722 8.7722 9.2192 9.2192 10.3726 10.3726 11.0571 11.0571 12.8810 12.8810 13.2911 13.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577-1.0256 ( 2040 PWs) bands (ev): -32.0812 -32.0812 -32.0418 -32.0418 -13.1166 -13.1166 -13.0077 -13.0077 -11.7793 -11.7793 -11.6470 -11.6470 -11.5334 -11.5334 -11.4882 -11.4882 1.1115 1.1115 6.7941 6.7941 7.9235 7.9235 8.5887 8.5887 9.5184 9.5184 10.7244 10.7244 10.9428 10.9428 12.5759 12.5759 13.1838 13.1839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577-0.7692 ( 2029 PWs) bands (ev): -32.0756 -32.0756 -32.0390 -32.0390 -13.1273 -13.1273 -13.0285 -13.0285 -11.7934 -11.7934 -11.6740 -11.6740 -11.5554 -11.5554 -11.4894 -11.4894 1.1640 1.1640 6.9730 6.9730 7.8616 7.8616 8.7722 8.7722 9.2192 9.2192 10.3726 10.3726 11.0571 11.0571 12.8810 12.8810 13.2911 13.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577-0.5128 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.2577-0.2564 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295-0.1168 ( 2042 PWs) bands (ev): -32.0360 -32.0360 -32.0288 -32.0288 -13.1719 -13.1719 -13.1499 -13.1499 -11.8735 -11.8735 -11.8001 -11.8001 -11.6578 -11.6578 -11.5754 -11.5754 1.4547 1.4547 7.5644 7.5644 8.0493 8.0493 8.4976 8.4976 9.8412 9.8412 10.2979 10.2979 11.1926 11.1926 11.6876 11.6876 13.7393 13.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8018 0.8018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295 0.1396 ( 2038 PWs) bands (ev): -32.0366 -32.0366 -32.0282 -32.0282 -13.1739 -13.1739 -13.1504 -13.1504 -11.8751 -11.8751 -11.8041 -11.8041 -11.6552 -11.6552 -11.5685 -11.5685 1.4526 1.4526 7.5026 7.5026 8.0106 8.0106 8.5142 8.5142 9.8973 9.8973 10.3284 10.3284 11.1282 11.1282 11.9033 11.9033 13.5456 13.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295 0.3960 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1693 -13.1693 -13.1411 -13.1411 -11.8485 -11.8485 -11.8115 -11.8115 -11.6309 -11.6309 -11.5232 -11.5232 1.3924 1.3924 7.1090 7.1090 8.3249 8.3249 8.4704 8.4704 9.7283 9.7283 10.0097 10.0097 10.9211 10.9211 12.8245 12.8245 13.7440 13.7440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295 0.6524 ( 2050 PWs) bands (ev): -32.0553 -32.0553 -32.0303 -32.0303 -13.1612 -13.1612 -13.1108 -13.1108 -11.8315 -11.8315 -11.7822 -11.7822 -11.6083 -11.6083 -11.4936 -11.4936 1.3239 1.3239 6.9476 6.9476 8.3026 8.3026 8.7437 8.7437 9.3645 9.3645 9.7715 9.7715 11.0095 11.0095 13.3446 13.3446 13.8495 13.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295-1.1424 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295-0.8860 ( 2047 PWs) bands (ev): -32.0614 -32.0614 -32.0327 -32.0327 -13.1514 -13.1514 -13.0784 -13.0784 -11.8196 -11.8196 -11.7435 -11.7435 -11.5912 -11.5912 -11.5150 -11.5150 1.2888 1.2888 7.3953 7.3953 7.7544 7.7544 8.4583 8.4583 9.5873 9.5873 10.2951 10.2951 10.7735 10.7735 12.6126 12.6126 13.6259 13.6259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295-0.6296 ( 2046 PWs) bands (ev): -32.0548 -32.0548 -32.0307 -32.0307 -13.1605 -13.1605 -13.1054 -13.1054 -11.8333 -11.8333 -11.7714 -11.7714 -11.6078 -11.6078 -11.5127 -11.5127 1.3263 1.3263 7.1452 7.1452 8.2403 8.2403 8.7712 8.7712 9.1507 9.1507 9.8932 9.8932 10.8983 10.8983 13.2596 13.2596 13.9800 13.9800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0812 0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-1.0295-0.3732 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012-0.2336 ( 2046 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1718 -13.1718 -13.1285 -13.1285 -11.8453 -11.8453 -11.7957 -11.7957 -11.6547 -11.6547 -11.5338 -11.5338 1.4005 1.4005 7.2052 7.2052 8.3831 8.3831 8.5592 8.5592 9.5603 9.5603 10.1489 10.1489 10.9740 10.9740 12.2596 12.2596 13.8719 13.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012 0.0228 ( 2050 PWs) bands (ev): -32.0483 -32.0483 -32.0251 -32.0251 -13.1761 -13.1761 -13.1181 -13.1181 -11.8495 -11.8495 -11.7874 -11.7874 -11.6647 -11.6647 -11.5367 -11.5367 1.4081 1.4081 7.3705 7.3705 8.1946 8.1946 8.4346 8.4346 9.6340 9.6340 10.5033 10.5033 11.1301 11.1301 11.6165 11.6165 13.7118 13.7118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012 0.2792 ( 2045 PWs) bands (ev): -32.0487 -32.0487 -32.0247 -32.0247 -13.1786 -13.1786 -13.1320 -13.1320 -11.8522 -11.8522 -11.8062 -11.8062 -11.6518 -11.6518 -11.5030 -11.5030 1.3921 1.3921 6.9557 6.9557 8.4330 8.4330 8.4936 8.4936 9.8027 9.8027 9.9589 9.9589 11.2918 11.2918 12.4038 12.4038 14.0600 14.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012 0.5356 ( 2036 PWs) bands (ev): -32.0481 -32.0481 -32.0253 -32.0253 -13.1762 -13.1762 -13.1488 -13.1488 -11.8475 -11.8475 -11.8271 -11.8271 -11.6343 -11.6343 -11.4823 -11.4823 1.3758 1.3758 6.7628 6.7628 8.4931 8.4931 8.7113 8.7113 9.5167 9.5167 9.7874 9.7874 11.2089 11.2089 13.5845 13.5845 14.0040 14.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012-1.2592 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012-1.0028 ( 2048 PWs) bands (ev): -32.0455 -32.0455 -32.0279 -32.0279 -13.1711 -13.1711 -13.1289 -13.1289 -11.8539 -11.8539 -11.7974 -11.7974 -11.6313 -11.6313 -11.5471 -11.5471 1.4054 1.4054 7.4860 7.4860 7.8477 7.8477 8.4567 8.4567 9.8380 9.8380 10.4026 10.4026 10.9646 10.9646 12.1293 12.1293 13.4484 13.4484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012-0.7464 ( 2049 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1668 -13.1668 -13.1375 -13.1375 -11.8466 -11.8466 -11.8034 -11.8034 -11.6337 -11.6337 -11.5398 -11.5398 1.3973 1.3973 7.2442 7.2442 8.3431 8.3431 8.4550 8.4550 9.6241 9.6241 10.1093 10.1093 10.7994 10.7994 12.5463 12.5463 14.0838 14.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8012-0.4900 ( 2047 PWs) bands (ev): -32.0454 -32.0454 -32.0280 -32.0280 -13.1627 -13.1627 -13.1477 -13.1477 -11.8309 -11.8309 -11.8224 -11.8224 -11.6386 -11.6386 -11.5224 -11.5224 1.3895 1.3895 7.0238 7.0238 8.3998 8.3998 8.7881 8.7881 9.6683 9.6683 9.7663 9.7663 10.8304 10.8304 13.3749 13.3749 13.6158 13.6158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7639 0.4672 ( 2036 PWs) bands (ev): -32.0447 -32.0447 -32.0286 -32.0286 -13.1591 -13.1591 -13.1484 -13.1484 -11.8291 -11.8291 -11.8194 -11.8194 -11.6381 -11.6381 -11.5324 -11.5324 1.3924 1.3924 7.0864 7.0864 8.3826 8.3826 8.8050 8.8050 9.6621 9.6621 9.7749 9.7749 10.7781 10.7781 13.3099 13.3099 13.5409 13.5409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7639 0.7236 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7639 0.9800 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9257 13.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7639 1.2364 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7639-0.5584 ( 2036 PWs) bands (ev): -32.0486 -32.0486 -32.0247 -32.0247 -13.1786 -13.1786 -13.1494 -13.1494 -11.8514 -11.8514 -11.8274 -11.8274 -11.6326 -11.6326 -11.4751 -11.4751 1.3730 1.3730 6.7152 6.7152 8.5150 8.5150 8.6965 8.6965 9.4752 9.4752 9.7870 9.7870 11.3050 11.3050 13.6120 13.6120 14.0882 14.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922 0.3504 ( 2056 PWs) bands (ev): -32.0455 -32.0455 -32.0280 -32.0280 -13.1681 -13.1681 -13.1320 -13.1320 -11.8454 -11.8454 -11.7966 -11.7966 -11.6435 -11.6435 -11.5444 -11.5444 1.4006 1.4006 7.2881 7.2881 8.3654 8.3654 8.4978 8.4978 9.5403 9.5403 10.1518 10.1518 10.8517 10.8517 12.3363 12.3363 14.0946 14.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922 0.6068 ( 2038 PWs) bands (ev): -32.0563 -32.0563 -32.0292 -32.0292 -13.1648 -13.1648 -13.0960 -13.0960 -11.8386 -11.8386 -11.7580 -11.7580 -11.6194 -11.6194 -11.5169 -11.5169 1.3277 1.3277 7.2254 7.2254 8.2053 8.2053 8.7981 8.7981 9.0695 9.0695 10.0542 10.0542 10.9196 10.9196 13.1728 13.1728 13.5942 13.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922 0.8632 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922 1.1196 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922-0.6752 ( 2046 PWs) bands (ev): -32.0572 -32.0572 -32.0283 -32.0283 -13.1675 -13.1675 -13.1080 -13.1080 -11.8374 -11.8374 -11.7809 -11.7809 -11.6177 -11.6177 -11.4740 -11.4740 1.3218 1.3218 6.7779 6.7779 8.3421 8.3421 8.7311 8.7311 9.5093 9.5093 9.8074 9.8074 11.2163 11.2163 13.3149 13.3149 13.5820 13.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922-0.4188 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922-0.1624 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9922 0.0940 ( 2040 PWs) bands (ev): -32.0358 -32.0358 -32.0291 -32.0291 -13.1710 -13.1710 -13.1497 -13.1497 -11.8729 -11.8729 -11.7984 -11.7984 -11.6584 -11.6584 -11.5787 -11.5787 1.4556 1.4556 7.5931 7.5931 8.0640 8.0640 8.4906 8.4906 9.8246 9.8246 10.2533 10.2533 11.3368 11.3368 11.5118 11.5118 13.8785 13.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9323 0.9323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205 0.2336 ( 2049 PWs) bands (ev): -32.0470 -32.0470 -32.0264 -32.0264 -13.1739 -13.1739 -13.1232 -13.1232 -11.8525 -11.8525 -11.7920 -11.7920 -11.6481 -11.6481 -11.5414 -11.5414 1.4067 1.4067 7.4153 7.4153 8.0239 8.0239 8.4481 8.4481 9.7629 9.7629 10.3685 10.3685 11.1706 11.1706 11.7457 11.7457 13.9256 13.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205 0.4900 ( 2045 PWs) bands (ev): -32.0634 -32.0634 -32.0306 -32.0306 -13.1581 -13.1581 -13.0683 -13.0683 -11.8276 -11.8276 -11.7307 -11.7307 -11.6049 -11.6049 -11.5107 -11.5107 1.2853 1.2853 7.4874 7.4874 7.7262 7.7262 8.4760 8.4760 9.4255 9.4255 10.4536 10.4536 10.8492 10.8492 12.4194 12.4194 13.7037 13.7037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205 0.7464 ( 2028 PWs) bands (ev): -32.0776 -32.0776 -32.0369 -32.0369 -13.1366 -13.1366 -13.0170 -13.0170 -11.8076 -11.8076 -11.6573 -11.6573 -11.5594 -11.5594 -11.4904 -11.4904 1.1531 1.1531 7.1782 7.1782 7.7255 7.7255 8.7723 8.7723 9.0310 9.0310 10.4786 10.4786 11.1598 11.1598 12.7561 12.7561 13.1841 13.1841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205 1.0028 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205-0.7920 ( 2036 PWs) bands (ev): -32.0766 -32.0766 -32.0380 -32.0380 -13.1310 -13.1310 -13.0271 -13.0271 -11.7957 -11.7957 -11.6765 -11.6765 -11.5650 -11.5650 -11.4713 -11.4713 1.1627 1.1627 6.8142 6.8142 7.9126 7.9126 8.7742 8.7742 9.4079 9.4079 10.3879 10.3879 11.1432 11.1432 12.9650 12.9650 13.0104 13.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205-0.5356 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205-0.2792 ( 2042 PWs) bands (ev): -32.0448 -32.0448 -32.0286 -32.0286 -13.1697 -13.1697 -13.1315 -13.1315 -11.8540 -11.8540 -11.7999 -11.7999 -11.6239 -11.6239 -11.5501 -11.5501 1.4049 1.4049 7.5398 7.5398 7.7548 7.7548 8.4580 8.4580 9.8517 9.8517 10.5077 10.5077 10.8023 10.8023 12.4152 12.4152 13.1247 13.1247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6526 0.6526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.2205-0.0228 ( 2046 PWs) bands (ev): -32.0372 -32.0372 -32.0277 -32.0277 -13.1758 -13.1758 -13.1510 -13.1510 -11.8770 -11.8770 -11.8079 -11.8079 -11.6515 -11.6515 -11.5626 -11.5626 1.4504 1.4504 7.4497 7.4497 7.9650 7.9650 8.5387 8.5387 9.9289 9.9289 10.3181 10.3181 11.1818 11.1818 12.1091 12.1091 13.3244 13.3244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487 0.1168 ( 2037 PWs) bands (ev): -32.0482 -32.0482 -32.0252 -32.0252 -13.1781 -13.1781 -13.1367 -13.1367 -11.8543 -11.8543 -11.8117 -11.8117 -11.6419 -11.6419 -11.4990 -11.4990 1.3888 1.3888 6.9222 6.9222 8.3767 8.3767 8.5051 8.5051 9.8308 9.8308 9.8926 9.8926 11.3179 11.3179 12.6448 12.6448 13.8237 13.8237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487 0.3732 ( 2040 PWs) bands (ev): -32.0637 -32.0637 -32.0303 -32.0303 -13.1587 -13.1587 -13.0739 -13.0739 -11.8251 -11.8251 -11.7426 -11.7426 -11.6095 -11.6095 -11.4872 -11.4872 1.2858 1.2858 7.0084 7.0084 8.0570 8.0570 8.4916 8.4916 9.7226 9.7226 10.1531 10.1531 11.2419 11.2419 12.2777 12.2777 13.6065 13.6065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487 0.6296 ( 2033 PWs) bands (ev): -32.0829 -32.0829 -32.0401 -32.0401 -13.1245 -13.1245 -13.0000 -13.0000 -11.7903 -11.7903 -11.6379 -11.6379 -11.5409 -11.5409 -11.4779 -11.4779 1.1025 1.1025 6.8252 6.8252 7.8767 7.8767 8.6065 8.6065 9.4471 9.4471 10.7607 10.7607 11.1055 11.1055 12.4883 12.4883 13.1589 13.1590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487 0.8860 ( 2025 PWs) bands (ev): -32.0954 -32.0954 -32.0480 -32.0480 -13.0988 -13.0988 -12.9554 -12.9554 -11.7633 -11.7633 -11.5614 -11.5614 -11.4904 -11.4904 -11.4664 -11.4664 0.9557 0.9557 6.3079 6.3079 8.3204 8.3204 8.7240 8.7240 9.2156 9.2156 11.0520 11.0520 11.5232 11.5232 12.5162 12.5162 12.8774 12.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487-0.9088 ( 2023 PWs) bands (ev): -32.0948 -32.0948 -32.0486 -32.0486 -13.0952 -13.0952 -12.9589 -12.9589 -11.7578 -11.7578 -11.5676 -11.5676 -11.4941 -11.4941 -11.4623 -11.4623 0.9616 0.9616 6.2728 6.2728 8.2991 8.2991 8.7364 8.7364 9.3422 9.3422 11.0103 11.0103 11.4630 11.4630 12.5397 12.5397 13.0628 13.0631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487-0.6524 ( 2040 PWs) bands (ev): -32.0812 -32.0812 -32.0418 -32.0418 -13.1166 -13.1166 -13.0077 -13.0077 -11.7793 -11.7793 -11.6470 -11.6470 -11.5334 -11.5334 -11.4882 -11.4882 1.1115 1.1115 6.7941 6.7941 7.9235 7.9235 8.5887 8.5887 9.5184 9.5184 10.7244 10.7244 10.9428 10.9428 12.5759 12.5759 13.1839 13.1840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487-0.3960 ( 2042 PWs) bands (ev): -32.0615 -32.0615 -32.0325 -32.0325 -13.1514 -13.1514 -13.0810 -13.0810 -11.8178 -11.8178 -11.7491 -11.7491 -11.5944 -11.5944 -11.5038 -11.5038 1.2890 1.2890 7.1665 7.1665 7.9255 7.9255 8.4642 8.4642 9.7209 9.7209 10.1563 10.1563 10.9175 10.9175 12.5900 12.5900 13.4861 13.4861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.4487-0.1396 ( 2037 PWs) bands (ev): -32.0469 -32.0469 -32.0265 -32.0265 -13.1743 -13.1743 -13.1404 -13.1404 -11.8521 -11.8521 -11.8144 -11.8144 -11.6340 -11.6340 -11.5067 -11.5067 1.3889 1.3889 6.9801 6.9801 8.3339 8.3339 8.4991 8.4991 9.7919 9.7919 9.9216 9.9216 11.1546 11.1546 12.9013 12.9013 13.6082 13.6082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9934 0.9934 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1491 0.9345 ( 2036 PWs) bands (ev): -32.0486 -32.0486 -32.0247 -32.0247 -13.1786 -13.1786 -13.1494 -13.1494 -11.8514 -11.8514 -11.8274 -11.8274 -11.6326 -11.6326 -11.4751 -11.4751 1.3730 1.3730 6.7152 6.7152 8.5150 8.5150 8.6965 8.6965 9.4752 9.4752 9.7870 9.7870 11.3050 11.3050 13.6120 13.6120 14.0882 14.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1491 1.1909 ( 2046 PWs) bands (ev): -32.0572 -32.0572 -32.0283 -32.0283 -13.1675 -13.1675 -13.1080 -13.1080 -11.8374 -11.8374 -11.7809 -11.7809 -11.6177 -11.6177 -11.4740 -11.4740 1.3218 1.3218 6.7779 6.7779 8.3421 8.3421 8.7311 8.7311 9.5093 9.5093 9.8074 9.8074 11.2163 11.2163 13.3149 13.3149 13.5820 13.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1491 1.4473 ( 2036 PWs) bands (ev): -32.0766 -32.0766 -32.0380 -32.0380 -13.1310 -13.1310 -13.0271 -13.0271 -11.7957 -11.7957 -11.6765 -11.6765 -11.5650 -11.5650 -11.4713 -11.4713 1.1627 1.1627 6.8142 6.8142 7.9126 7.9126 8.7742 8.7742 9.4079 9.4079 10.3879 10.3879 11.1432 11.1432 12.9650 12.9650 13.0104 13.0105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1491 1.7037 ( 2023 PWs) bands (ev): -32.0948 -32.0948 -32.0486 -32.0486 -13.0952 -13.0952 -12.9589 -12.9589 -11.7578 -11.7578 -11.5676 -11.5676 -11.4941 -11.4941 -11.4623 -11.4623 0.9616 0.9616 6.2728 6.2728 8.2991 8.2991 8.7364 8.7364 9.3422 9.3422 11.0103 11.0103 11.4630 11.4630 12.5397 12.5397 13.0628 13.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1491-0.0912 ( 2022 PWs) bands (ev): -32.1022 -32.1022 -32.0532 -32.0532 -13.0814 -13.0814 -12.9337 -12.9337 -11.7435 -11.7435 -11.5175 -11.5175 -11.4830 -11.4830 -11.4365 -11.4365 0.8682 0.8682 5.9687 5.9687 8.6927 8.6927 8.6958 8.6958 9.3515 9.3515 10.8897 10.8897 12.2170 12.2170 12.2787 12.2787 13.6427 13.6427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.8602 ev ! total energy = -179.50639389 Ry Harris-Foulkes estimate = -179.50639389 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -45.15005067 Ry hartree contribution = 31.48540308 Ry xc contribution = -40.37289093 Ry ewald contribution = -125.46872705 Ry smearing contrib. (-TS) = -0.00012833 Ry convergence has been achieved in 18 iterations Writing output data file Y2C.save init_run : 9.45s CPU 9.74s WALL ( 1 calls) electrons : 309.11s CPU 318.12s WALL ( 1 calls) Called by init_run: wfcinit : 9.20s CPU 9.41s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 253.10s CPU 261.36s WALL ( 18 calls) sum_band : 55.08s CPU 55.75s WALL ( 18 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.12s CPU 0.11s WALL ( 19 calls) newd : 0.70s CPU 0.70s WALL ( 19 calls) mix_rho : 0.06s CPU 0.06s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.43s WALL ( 9620 calls) cegterg : 246.70s CPU 250.51s WALL ( 4680 calls) Called by sum_band: sum_band:bec : 9.72s CPU 9.76s WALL ( 4680 calls) addusdens : 0.41s CPU 0.41s WALL ( 18 calls) Called by *egterg: h_psi : 198.75s CPU 202.07s WALL ( 15778 calls) s_psi : 3.82s CPU 4.02s WALL ( 15778 calls) g_psi : 0.13s CPU 0.16s WALL ( 10838 calls) cdiaghg : 42.22s CPU 42.58s WALL ( 15518 calls) cegterg:over : 3.28s CPU 3.18s WALL ( 10838 calls) cegterg:upda : 2.14s CPU 2.30s WALL ( 10838 calls) cegterg:last : 1.33s CPU 1.27s WALL ( 4680 calls) cdiaghg:chol : 2.26s CPU 2.29s WALL ( 15518 calls) cdiaghg:inve : 0.53s CPU 0.61s WALL ( 15518 calls) cdiaghg:para : 2.98s CPU 2.94s WALL ( 31036 calls) Called by h_psi: h_psi:vloc : 189.24s CPU 192.16s WALL ( 15778 calls) h_psi:vnl : 9.41s CPU 9.79s WALL ( 15778 calls) add_vuspsi : 4.99s CPU 5.20s WALL ( 15778 calls) General routines calbec : 5.98s CPU 6.22s WALL ( 20458 calls) fft : 0.23s CPU 0.22s WALL ( 573 calls) ffts : 0.03s CPU 0.03s WALL ( 148 calls) fftw : 213.07s CPU 216.63s WALL ( 1854560 calls) interpolate : 0.09s CPU 0.09s WALL ( 148 calls) Parallel routines fft_scatter : 57.70s CPU 58.82s WALL ( 1855281 calls) PWSCF : 5m25.24s CPU 5m45.80s WALL This run was terminated on: 17:58:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=