Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:13 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 70 40 12 1747 753 132 Max 71 41 13 1749 769 135 Sum 2539 1465 459 62929 27349 4801 bravais-lattice index = 14 lattice parameter (alat) = 13.6356 a.u. unit-cell volume = 647.0815 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 13.635581 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.844343 celldm(5)= 0.844343 celldm(6)= 0.844343 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.844343 0.535803 0.000000 ) a(3) = ( 0.844343 0.245291 0.476358 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.575848 -0.961046 ) b(2) = ( 0.000000 1.866359 -0.961046 ) b(3) = ( 0.000000 0.000000 2.099263 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2998947), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5997894), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8996841), wk = 0.0058309 k( 5) = ( 0.0000000 0.2666227 -0.1372923), wk = 0.0058309 k( 6) = ( 0.0000000 0.2666227 0.1626024), wk = 0.0058309 k( 7) = ( 0.0000000 0.2666227 0.4624971), wk = 0.0058309 k( 8) = ( 0.0000000 0.2666227 0.7623919), wk = 0.0058309 k( 9) = ( 0.0000000 0.2666227 -1.0369764), wk = 0.0058309 k( 10) = ( 0.0000000 0.2666227 -0.7370817), wk = 0.0058309 k( 11) = ( 0.0000000 0.2666227 -0.4371870), wk = 0.0058309 k( 12) = ( 0.0000000 0.5332454 -0.2745845), wk = 0.0058309 k( 13) = ( 0.0000000 0.5332454 0.0253102), wk = 0.0058309 k( 14) = ( 0.0000000 0.5332454 0.3252049), wk = 0.0058309 k( 15) = ( 0.0000000 0.5332454 0.6250996), wk = 0.0058309 k( 16) = ( 0.0000000 0.5332454 -1.1742687), wk = 0.0058309 k( 17) = ( 0.0000000 0.5332454 -0.8743740), wk = 0.0058309 k( 18) = ( 0.0000000 0.5332454 -0.5744793), wk = 0.0058309 k( 19) = ( 0.0000000 0.7998681 -0.4118768), wk = 0.0058309 k( 20) = ( 0.0000000 0.7998681 -0.1119821), wk = 0.0058309 k( 21) = ( 0.0000000 0.7998681 0.1879126), wk = 0.0058309 k( 22) = ( 0.0000000 0.7998681 0.4878073), wk = 0.0058309 k( 23) = ( 0.0000000 0.7998681 -1.3115609), wk = 0.0058309 k( 24) = ( 0.0000000 0.7998681 -1.0116662), wk = 0.0058309 k( 25) = ( 0.0000000 0.7998681 -0.7117715), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2251211 -0.1372923), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2251211 0.1626024), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2251211 0.4624971), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2251211 0.7623919), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2251211 -1.0369764), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2251211 -0.7370817), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2251211 -0.4371870), wk = 0.0058309 k( 33) = ( 0.1428571 0.0415016 -0.2745845), wk = 0.0058309 k( 34) = ( 0.1428571 0.0415016 0.0253102), wk = 0.0058309 k( 35) = ( 0.1428571 0.0415016 0.3252049), wk = 0.0058309 k( 36) = ( 0.1428571 0.0415016 0.6250996), wk = 0.0058309 k( 37) = ( 0.1428571 0.0415016 -1.1742687), wk = 0.0058309 k( 38) = ( 0.1428571 0.0415016 -0.8743740), wk = 0.0058309 k( 39) = ( 0.1428571 0.0415016 -0.5744793), wk = 0.0058309 k( 40) = ( 0.1428571 0.3081243 -0.4118768), wk = 0.0058309 k( 41) = ( 0.1428571 0.3081243 -0.1119821), wk = 0.0058309 k( 42) = ( 0.1428571 0.3081243 0.1879126), wk = 0.0058309 k( 43) = ( 0.1428571 0.3081243 0.4878073), wk = 0.0058309 k( 44) = ( 0.1428571 0.3081243 -1.3115609), wk = 0.0058309 k( 45) = ( 0.1428571 0.3081243 -1.0116662), wk = 0.0058309 k( 46) = ( 0.1428571 0.3081243 -0.7117715), wk = 0.0058309 k( 47) = ( 0.1428571 0.5747470 -0.5491691), wk = 0.0058309 k( 48) = ( 0.1428571 0.5747470 -0.2492744), wk = 0.0058309 k( 49) = ( 0.1428571 0.5747470 0.0506203), wk = 0.0058309 k( 50) = ( 0.1428571 0.5747470 0.3505150), wk = 0.0058309 k( 51) = ( 0.1428571 0.5747470 -1.4488532), wk = 0.0058309 k( 52) = ( 0.1428571 0.5747470 -1.1489585), wk = 0.0058309 k( 53) = ( 0.1428571 0.5747470 -0.8490638), wk = 0.0058309 k( 54) = ( 0.1428571 -1.0249892 0.2745845), wk = 0.0058309 k( 55) = ( 0.1428571 -1.0249892 0.5744793), wk = 0.0058309 k( 56) = ( 0.1428571 -1.0249892 0.8743740), wk = 0.0058309 k( 57) = ( 0.1428571 -1.0249892 1.1742687), wk = 0.0058309 k( 58) = ( 0.1428571 -1.0249892 -0.6250996), wk = 0.0058309 k( 59) = ( 0.1428571 -1.0249892 -0.3252049), wk = 0.0058309 k( 60) = ( 0.1428571 -1.0249892 -0.0253102), wk = 0.0058309 k( 61) = ( 0.1428571 -0.7583665 0.1372923), wk = 0.0058309 k( 62) = ( 0.1428571 -0.7583665 0.4371870), wk = 0.0058309 k( 63) = ( 0.1428571 -0.7583665 0.7370817), wk = 0.0058309 k( 64) = ( 0.1428571 -0.7583665 1.0369764), wk = 0.0058309 k( 65) = ( 0.1428571 -0.7583665 -0.7623919), wk = 0.0058309 k( 66) = ( 0.1428571 -0.7583665 -0.4624971), wk = 0.0058309 k( 67) = ( 0.1428571 -0.7583665 -0.1626024), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4917438 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4917438 0.2998947), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4917438 0.5997894), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4917438 0.8996841), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4917438 -0.8996841), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4917438 -0.5997894), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4917438 -0.2998947), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4502422 -0.2745845), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4502422 0.0253102), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4502422 0.3252049), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4502422 0.6250996), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4502422 -1.1742687), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4502422 -0.8743740), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4502422 -0.5744793), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1836195 -0.4118768), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1836195 -0.1119821), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1836195 0.1879126), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1836195 0.4878073), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1836195 -1.3115609), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1836195 -1.0116662), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1836195 -0.7117715), wk = 0.0058309 k( 89) = ( 0.2857143 0.0830032 -0.5491691), wk = 0.0058309 k( 90) = ( 0.2857143 0.0830032 -0.2492744), wk = 0.0058309 k( 91) = ( 0.2857143 0.0830032 0.0506203), wk = 0.0058309 k( 92) = ( 0.2857143 0.0830032 0.3505150), wk = 0.0058309 k( 93) = ( 0.2857143 0.0830032 -1.4488532), wk = 0.0058309 k( 94) = ( 0.2857143 0.0830032 -1.1489585), wk = 0.0058309 k( 95) = ( 0.2857143 0.0830032 -0.8490638), wk = 0.0058309 k( 96) = ( 0.2857143 0.3496259 -0.6864614), wk = 0.0058309 k( 97) = ( 0.2857143 0.3496259 -0.3865667), wk = 0.0058309 k( 98) = ( 0.2857143 0.3496259 -0.0866719), wk = 0.0058309 k( 99) = ( 0.2857143 0.3496259 0.2132228), wk = 0.0058309 k( 100) = ( 0.2857143 0.3496259 -1.5861455), wk = 0.0058309 k( 101) = ( 0.2857143 0.3496259 -1.2862508), wk = 0.0058309 k( 102) = ( 0.2857143 0.3496259 -0.9863561), wk = 0.0058309 k( 103) = ( 0.2857143 -1.2501103 0.1372923), wk = 0.0058309 k( 104) = ( 0.2857143 -1.2501103 0.4371870), wk = 0.0058309 k( 105) = ( 0.2857143 -1.2501103 0.7370817), wk = 0.0058309 k( 106) = ( 0.2857143 -1.2501103 1.0369764), wk = 0.0058309 k( 107) = ( 0.2857143 -1.2501103 -0.7623919), wk = 0.0058309 k( 108) = ( 0.2857143 -1.2501103 -0.4624971), wk = 0.0058309 k( 109) = ( 0.2857143 -1.2501103 -0.1626024), wk = 0.0058309 k( 110) = ( 0.2857143 -0.9834876 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.9834876 0.2998947), wk = 0.0058309 k( 112) = ( 0.2857143 -0.9834876 0.5997894), wk = 0.0058309 k( 113) = ( 0.2857143 -0.9834876 0.8996841), wk = 0.0058309 k( 114) = ( 0.2857143 -0.9834876 -0.8996841), wk = 0.0058309 k( 115) = ( 0.2857143 -0.9834876 -0.5997894), wk = 0.0058309 k( 116) = ( 0.2857143 -0.9834876 -0.2998947), wk = 0.0058309 k( 117) = ( 0.2857143 -0.7168649 -0.1372923), wk = 0.0058309 k( 118) = ( 0.2857143 -0.7168649 0.1626024), wk = 0.0058309 k( 119) = ( 0.2857143 -0.7168649 0.4624971), wk = 0.0058309 k( 120) = ( 0.2857143 -0.7168649 0.7623919), wk = 0.0058309 k( 121) = ( 0.2857143 -0.7168649 -1.0369764), wk = 0.0058309 k( 122) = ( 0.2857143 -0.7168649 -0.7370817), wk = 0.0058309 k( 123) = ( 0.2857143 -0.7168649 -0.4371870), wk = 0.0058309 k( 124) = ( 0.4285714 -0.6753633 -0.4118768), wk = 0.0058309 k( 125) = ( 0.4285714 -0.6753633 -0.1119821), wk = 0.0058309 k( 126) = ( 0.4285714 -0.6753633 0.1879126), wk = 0.0058309 k( 127) = ( 0.4285714 -0.6753633 0.4878073), wk = 0.0058309 k( 128) = ( 0.4285714 -0.6753633 -1.3115609), wk = 0.0058309 k( 129) = ( 0.4285714 -0.6753633 -1.0116662), wk = 0.0058309 k( 130) = ( 0.4285714 -0.6753633 -0.7117715), wk = 0.0058309 k( 131) = ( 0.4285714 -0.4087406 -0.5491691), wk = 0.0058309 k( 132) = ( 0.4285714 -0.4087406 -0.2492744), wk = 0.0058309 k( 133) = ( 0.4285714 -0.4087406 0.0506203), wk = 0.0058309 k( 134) = ( 0.4285714 -0.4087406 0.3505150), wk = 0.0058309 k( 135) = ( 0.4285714 -0.4087406 -1.4488532), wk = 0.0058309 k( 136) = ( 0.4285714 -0.4087406 -1.1489585), wk = 0.0058309 k( 137) = ( 0.4285714 -0.4087406 -0.8490638), wk = 0.0058309 k( 138) = ( 0.4285714 -0.1421179 -0.6864614), wk = 0.0058309 k( 139) = ( 0.4285714 -0.1421179 -0.3865667), wk = 0.0058309 k( 140) = ( 0.4285714 -0.1421179 -0.0866719), wk = 0.0058309 k( 141) = ( 0.4285714 -0.1421179 0.2132228), wk = 0.0058309 k( 142) = ( 0.4285714 -0.1421179 -1.5861455), wk = 0.0058309 k( 143) = ( 0.4285714 -0.1421179 -1.2862508), wk = 0.0058309 k( 144) = ( 0.4285714 -0.1421179 -0.9863561), wk = 0.0058309 k( 145) = ( 0.4285714 0.1245049 -0.8237536), wk = 0.0058309 k( 146) = ( 0.4285714 0.1245049 -0.5238589), wk = 0.0058309 k( 147) = ( 0.4285714 0.1245049 -0.2239642), wk = 0.0058309 k( 148) = ( 0.4285714 0.1245049 0.0759305), wk = 0.0058309 k( 149) = ( 0.4285714 0.1245049 -1.7234378), wk = 0.0058309 k( 150) = ( 0.4285714 0.1245049 -1.4235431), wk = 0.0058309 k( 151) = ( 0.4285714 0.1245049 -1.1236483), wk = 0.0058309 k( 152) = ( 0.4285714 -1.4752314 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.4752314 0.2998947), wk = 0.0058309 k( 154) = ( 0.4285714 -1.4752314 0.5997894), wk = 0.0058309 k( 155) = ( 0.4285714 -1.4752314 0.8996841), wk = 0.0058309 k( 156) = ( 0.4285714 -1.4752314 -0.8996841), wk = 0.0058309 k( 157) = ( 0.4285714 -1.4752314 -0.5997894), wk = 0.0058309 k( 158) = ( 0.4285714 -1.4752314 -0.2998947), wk = 0.0058309 k( 159) = ( 0.4285714 -1.2086087 -0.1372923), wk = 0.0058309 k( 160) = ( 0.4285714 -1.2086087 0.1626024), wk = 0.0058309 k( 161) = ( 0.4285714 -1.2086087 0.4624971), wk = 0.0058309 k( 162) = ( 0.4285714 -1.2086087 0.7623919), wk = 0.0058309 k( 163) = ( 0.4285714 -1.2086087 -1.0369764), wk = 0.0058309 k( 164) = ( 0.4285714 -1.2086087 -0.7370817), wk = 0.0058309 k( 165) = ( 0.4285714 -1.2086087 -0.4371870), wk = 0.0058309 k( 166) = ( 0.4285714 -0.9419860 -0.2745845), wk = 0.0058309 k( 167) = ( 0.4285714 -0.9419860 0.0253102), wk = 0.0058309 k( 168) = ( 0.4285714 -0.9419860 0.3252049), wk = 0.0058309 k( 169) = ( 0.4285714 -0.9419860 0.6250996), wk = 0.0058309 k( 170) = ( 0.4285714 -0.9419860 -1.1742687), wk = 0.0058309 k( 171) = ( 0.4285714 -0.9419860 -0.8743740), wk = 0.0058309 k( 172) = ( 0.4285714 -0.9419860 -0.5744793), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 62929 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 27349 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 198, 34) NL pseudopotentials 0.13 Mb ( 99, 86) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.01 Mb ( 1749) G-vector shells 0.01 Mb ( 1484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 198, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 86, 2, 34) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 25.96590, renormalised to 26.00000 Starting wfc are 30 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.8 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 27.7 secs total energy = -146.40472343 Ry Harris-Foulkes estimate = -147.72800302 Ry estimated scf accuracy < 1.67772896 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-03, avg # of iterations = 3.7 total cpu time spent up to now is 47.2 secs total energy = -145.48995977 Ry Harris-Foulkes estimate = -149.63130049 Ry estimated scf accuracy < 14.15681218 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 67.7 secs total energy = -147.35743445 Ry Harris-Foulkes estimate = -147.45239505 Ry estimated scf accuracy < 0.31273720 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 82.2 secs total energy = -147.35469412 Ry Harris-Foulkes estimate = -147.37992596 Ry estimated scf accuracy < 0.10655353 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 1.7 total cpu time spent up to now is 95.9 secs total energy = -147.35298688 Ry Harris-Foulkes estimate = -147.36048945 Ry estimated scf accuracy < 0.02631896 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.9 total cpu time spent up to now is 114.2 secs total energy = -147.35664537 Ry Harris-Foulkes estimate = -147.35699684 Ry estimated scf accuracy < 0.00177322 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 4.3 total cpu time spent up to now is 134.8 secs total energy = -147.35691824 Ry Harris-Foulkes estimate = -147.35708455 Ry estimated scf accuracy < 0.00038360 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.4 total cpu time spent up to now is 151.1 secs total energy = -147.35698078 Ry Harris-Foulkes estimate = -147.35698209 Ry estimated scf accuracy < 0.00000809 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.0 total cpu time spent up to now is 170.4 secs total energy = -147.35698287 Ry Harris-Foulkes estimate = -147.35698399 Ry estimated scf accuracy < 0.00000460 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 185.1 secs total energy = -147.35698310 Ry Harris-Foulkes estimate = -147.35698330 Ry estimated scf accuracy < 0.00000063 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.2 total cpu time spent up to now is 200.8 secs total energy = -147.35698321 Ry Harris-Foulkes estimate = -147.35698322 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-11, avg # of iterations = 2.2 total cpu time spent up to now is 217.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3417 PWs) bands (ev): -19.1437 -19.1437 -18.9698 -18.9698 -6.1323 -6.1323 -5.3171 -5.3171 -4.3813 -4.3813 -3.3179 -3.3179 -3.2138 -3.2138 -3.1849 -3.1849 -2.0823 -2.0823 4.8962 4.8962 6.3275 6.3275 7.1729 7.1729 7.1863 7.1863 11.1127 11.1127 11.1244 11.1244 11.3429 11.3429 11.4104 11.4104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2999 ( 3399 PWs) bands (ev): -19.1154 -19.1154 -18.9577 -18.9577 -6.1031 -6.1031 -5.4284 -5.4284 -4.4271 -4.4271 -3.5085 -3.5085 -3.4131 -3.4131 -3.2336 -3.2336 -1.9260 -1.9260 4.8900 4.8900 6.6326 6.6326 7.2697 7.2697 7.3856 7.3856 10.4600 10.4600 10.9856 10.9856 11.3254 11.3254 11.6022 11.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5998 ( 3406 PWs) bands (ev): -19.0470 -19.0470 -18.9343 -18.9343 -6.0827 -6.0827 -5.6857 -5.6857 -4.4928 -4.4928 -3.8793 -3.8793 -3.6298 -3.6298 -3.3235 -3.3235 -1.8637 -1.8637 5.1087 5.1087 7.0615 7.0615 7.3909 7.3909 7.4536 7.4536 9.7748 9.7748 10.4968 10.4968 11.3049 11.3049 12.0898 12.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8997 ( 3417 PWs) bands (ev): -18.9802 -18.9802 -18.9263 -18.9263 -6.1454 -6.1454 -5.8651 -5.8651 -4.5002 -4.5002 -4.0848 -4.0848 -3.7038 -3.7038 -3.4284 -3.4284 -1.9499 -1.9499 5.2588 5.2588 7.0610 7.0610 7.4891 7.4891 7.7257 7.7257 9.2897 9.2897 10.3953 10.3953 11.1956 11.1956 12.2316 12.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666-0.1373 ( 3399 PWs) bands (ev): -19.1154 -19.1154 -18.9577 -18.9577 -6.1031 -6.1031 -5.4284 -5.4284 -4.4271 -4.4271 -3.5085 -3.5085 -3.4131 -3.4131 -3.2336 -3.2336 -1.9260 -1.9260 4.8900 4.8900 6.6326 6.6326 7.2697 7.2697 7.3856 7.3856 10.4600 10.4600 10.9856 10.9856 11.3254 11.3254 11.6022 11.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666 0.1626 ( 3408 PWs) bands (ev): -19.1144 -19.1144 -18.9589 -18.9589 -6.0968 -6.0968 -5.4361 -5.4361 -4.4213 -4.4213 -3.5251 -3.5251 -3.4168 -3.4168 -3.2215 -3.2215 -1.9204 -1.9204 4.8561 4.8561 6.6896 6.6896 7.2762 7.2762 7.4088 7.4088 10.2966 10.2966 10.9583 10.9583 11.5706 11.5706 11.6768 11.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666 0.4625 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666 0.7624 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666-1.0370 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666-0.7371 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2666-0.4372 ( 3414 PWs) bands (ev): -19.0684 -19.0684 -18.9386 -18.9386 -6.0791 -6.0791 -5.6131 -5.6131 -4.4743 -4.4743 -3.8228 -3.8228 -3.5799 -3.5799 -3.2903 -3.2903 -1.8415 -1.8415 5.0027 5.0027 6.9993 6.9993 7.3955 7.3955 7.4966 7.4966 10.1008 10.1008 10.4456 10.4456 11.0180 11.0180 11.7352 11.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332-0.2746 ( 3406 PWs) bands (ev): -19.0470 -19.0470 -18.9343 -18.9343 -6.0827 -6.0827 -5.6857 -5.6857 -4.4928 -4.4928 -3.8793 -3.8793 -3.6298 -3.6298 -3.3235 -3.3235 -1.8637 -1.8637 5.1087 5.1087 7.0615 7.0615 7.3909 7.3909 7.4536 7.4536 9.7748 9.7748 10.4968 10.4968 11.3049 11.3049 12.0898 12.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332 0.0253 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332 0.3252 ( 3400 PWs) bands (ev): -19.0455 -19.0455 -18.9359 -18.9359 -6.0755 -6.0755 -5.7185 -5.7185 -4.4561 -4.4561 -3.9143 -3.9143 -3.6259 -3.6259 -3.2752 -3.2752 -1.8768 -1.8768 4.9829 4.9829 7.1770 7.1770 7.4025 7.4025 7.5446 7.5446 9.3978 9.3978 10.5384 10.5384 11.3279 11.3279 11.9162 11.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332 0.6251 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332-1.1743 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332-0.8744 ( 3394 PWs) bands (ev): -18.9536 -18.9536 -18.9225 -18.9225 -6.1326 -6.1326 -5.8701 -5.8701 -4.6523 -4.6523 -4.1139 -4.1139 -3.8018 -3.8018 -3.5514 -3.5514 -1.8486 -1.8486 5.4411 5.4411 7.2656 7.2656 7.3981 7.3981 7.5874 7.5874 9.8703 9.8703 10.3811 10.3811 10.7321 10.7321 11.8183 11.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5332-0.5745 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999-0.4119 ( 3417 PWs) bands (ev): -18.9802 -18.9802 -18.9263 -18.9263 -6.1454 -6.1454 -5.8651 -5.8651 -4.5002 -4.5002 -4.0848 -4.0848 -3.7038 -3.7038 -3.4284 -3.4284 -1.9499 -1.9499 5.2588 5.2588 7.0610 7.0610 7.4891 7.4891 7.7257 7.7257 9.2897 9.2897 10.3953 10.3953 11.1956 11.1956 12.2316 12.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999-0.1120 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999 0.1879 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999 0.4878 ( 3421 PWs) bands (ev): -18.9843 -18.9843 -18.9220 -18.9220 -6.1720 -6.1720 -5.8967 -5.8967 -4.4385 -4.4385 -4.1165 -4.1165 -3.6879 -3.6879 -3.3217 -3.3217 -2.0166 -2.0166 5.3457 5.3457 6.7497 6.7497 7.4036 7.4036 7.5453 7.5453 8.9670 8.9670 10.3775 10.3775 11.7464 11.7464 12.5221 12.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999-1.3116 ( 3412 PWs) bands (ev): -18.9642 -18.9642 -18.9212 -18.9212 -6.1763 -6.1763 -5.9017 -5.9017 -4.5290 -4.5290 -4.1353 -4.1353 -3.7349 -3.7349 -3.4174 -3.4174 -1.9620 -1.9620 5.3490 5.3490 6.8616 6.8616 7.5377 7.5377 7.6189 7.6189 9.1533 9.1533 10.2625 10.2625 11.6612 11.6612 11.9425 11.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999-1.0117 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7999-0.7118 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251-0.1373 ( 3399 PWs) bands (ev): -19.1154 -19.1154 -18.9577 -18.9577 -6.1031 -6.1031 -5.4284 -5.4284 -4.4271 -4.4271 -3.5085 -3.5085 -3.4131 -3.4131 -3.2336 -3.2336 -1.9260 -1.9260 4.8900 4.8900 6.6326 6.6326 7.2697 7.2697 7.3856 7.3856 10.4600 10.4600 10.9856 10.9856 11.3254 11.3254 11.6022 11.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251 0.1626 ( 3408 PWs) bands (ev): -19.1144 -19.1144 -18.9589 -18.9589 -6.0968 -6.0968 -5.4361 -5.4361 -4.4213 -4.4213 -3.5251 -3.5251 -3.4168 -3.4168 -3.2215 -3.2215 -1.9204 -1.9204 4.8561 4.8561 6.6896 6.6896 7.2762 7.2762 7.4088 7.4088 10.2966 10.2966 10.9583 10.9583 11.5706 11.5706 11.6768 11.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251 0.4625 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251 0.7624 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251-1.0370 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251-0.7371 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2251-0.4372 ( 3414 PWs) bands (ev): -19.0684 -19.0684 -18.9386 -18.9386 -6.0791 -6.0791 -5.6131 -5.6131 -4.4743 -4.4743 -3.8228 -3.8228 -3.5799 -3.5799 -3.2903 -3.2903 -1.8415 -1.8415 5.0027 5.0027 6.9993 6.9993 7.3955 7.3955 7.4966 7.4966 10.1008 10.1008 10.4456 10.4456 11.0180 11.0180 11.7352 11.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415-0.2746 ( 3408 PWs) bands (ev): -19.1144 -19.1144 -18.9589 -18.9589 -6.0968 -6.0968 -5.4361 -5.4361 -4.4213 -4.4213 -3.5251 -3.5251 -3.4168 -3.4168 -3.2215 -3.2215 -1.9204 -1.9204 4.8561 4.8561 6.6896 6.6896 7.2762 7.2762 7.4088 7.4088 10.2966 10.2966 10.9583 10.9583 11.5706 11.5706 11.6768 11.6768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415 0.0253 ( 3403 PWs) bands (ev): -19.1399 -19.1399 -18.9739 -18.9739 -6.1092 -6.1092 -5.3345 -5.3345 -4.3728 -4.3728 -3.3142 -3.3142 -3.2694 -3.2694 -3.1888 -3.1888 -2.0422 -2.0422 4.8768 4.8768 6.4275 6.4275 7.1785 7.1785 7.1922 7.1922 10.6178 10.6178 11.3296 11.3296 11.3788 11.3788 11.4529 11.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415 0.3252 ( 3389 PWs) bands (ev): -19.1097 -19.1097 -18.9638 -18.9638 -6.0761 -6.0761 -5.4480 -5.4480 -4.4171 -4.4171 -3.5270 -3.5270 -3.4036 -3.4036 -3.2720 -3.2720 -1.9024 -1.9024 4.9497 4.9497 6.6673 6.6673 7.2677 7.2677 7.3211 7.3211 10.3773 10.3773 10.6336 10.6336 11.4458 11.4458 11.7195 11.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415 0.6251 ( 3418 PWs) bands (ev): -19.0411 -19.0411 -18.9406 -18.9406 -6.0787 -6.0787 -5.6871 -5.6871 -4.4893 -4.4893 -3.8755 -3.8755 -3.5953 -3.5953 -3.3673 -3.3673 -1.8717 -1.8717 5.2051 5.2051 6.9289 6.9289 7.3716 7.3716 7.4465 7.4465 9.7201 9.7201 10.3519 10.3519 11.3119 11.3119 12.4430 12.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415-1.1743 ( 3416 PWs) bands (ev): -18.9771 -18.9771 -18.9294 -18.9294 -6.1559 -6.1559 -5.8630 -5.8630 -4.4952 -4.4952 -4.0827 -4.0827 -3.6776 -3.6776 -3.4350 -3.4350 -1.9668 -1.9668 5.2815 5.2815 6.9535 6.9535 7.4725 7.4725 7.7773 7.7773 9.2546 9.2546 10.1398 10.1398 11.3934 11.3934 12.6806 12.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415-0.8744 ( 3403 PWs) bands (ev): -18.9839 -18.9839 -18.9225 -18.9225 -6.1465 -6.1465 -5.8784 -5.8784 -4.4819 -4.4819 -4.0964 -4.0964 -3.7229 -3.7229 -3.3832 -3.3832 -1.9597 -1.9597 5.2723 5.2723 7.0187 7.0187 7.4689 7.4689 7.6307 7.6307 9.2181 9.2181 10.5273 10.5273 11.2953 11.2953 12.2877 12.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0415-0.5745 ( 3405 PWs) bands (ev): -19.0489 -19.0489 -18.9324 -18.9324 -6.0815 -6.0815 -5.6994 -5.6994 -4.4781 -4.4781 -3.8967 -3.8967 -3.6408 -3.6408 -3.2847 -3.2847 -1.8660 -1.8660 5.0136 5.0136 7.1603 7.1603 7.4140 7.4140 7.4987 7.4987 9.5829 9.5829 10.6177 10.6177 11.4936 11.4936 11.8731 11.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081-0.4119 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081-0.1120 ( 3389 PWs) bands (ev): -19.1097 -19.1097 -18.9638 -18.9638 -6.0761 -6.0761 -5.4480 -5.4480 -4.4171 -4.4171 -3.5270 -3.5270 -3.4036 -3.4036 -3.2720 -3.2720 -1.9024 -1.9024 4.9497 4.9497 6.6673 6.6673 7.2677 7.2677 7.3211 7.3211 10.3773 10.3773 10.6336 10.6336 11.4458 11.4458 11.7195 11.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081 0.1879 ( 3406 PWs) bands (ev): -19.1071 -19.1071 -18.9666 -18.9666 -6.0604 -6.0604 -5.4667 -5.4667 -4.4033 -4.4033 -3.5683 -3.5683 -3.4089 -3.4089 -3.2445 -3.2445 -1.8902 -1.8902 4.8718 4.8718 6.8049 6.8049 7.2815 7.2815 7.3738 7.3738 10.0573 10.0573 10.6514 10.6514 11.6841 11.6841 11.9164 11.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081 0.4878 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081-1.3116 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081-1.0117 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3081-0.7118 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2113 12.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747-0.5492 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747-0.2493 ( 3418 PWs) bands (ev): -19.0411 -19.0411 -18.9406 -18.9406 -6.0787 -6.0787 -5.6871 -5.6871 -4.4893 -4.4893 -3.8755 -3.8755 -3.5953 -3.5953 -3.3673 -3.3673 -1.8717 -1.8717 5.2051 5.2051 6.9289 6.9289 7.3716 7.3716 7.4465 7.4465 9.7201 9.7201 10.3519 10.3519 11.3119 11.3119 12.4430 12.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747 0.0506 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747 0.3505 ( 3403 PWs) bands (ev): -19.0389 -19.0389 -18.9428 -18.9428 -6.0689 -6.0689 -5.7289 -5.7289 -4.4429 -4.4429 -3.9207 -3.9207 -3.5940 -3.5940 -3.3026 -3.3026 -1.8881 -1.8881 5.0356 5.0356 7.1030 7.1030 7.3835 7.3835 7.5356 7.5356 9.3168 9.3168 10.3601 10.3601 11.3344 11.3344 12.0938 12.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747-1.4489 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747-1.1490 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5747-0.8491 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250 0.2746 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250 0.5745 ( 3416 PWs) bands (ev): -18.9771 -18.9771 -18.9294 -18.9294 -6.1559 -6.1559 -5.8630 -5.8630 -4.4952 -4.4952 -4.0827 -4.0827 -3.6776 -3.6776 -3.4350 -3.4350 -1.9668 -1.9668 5.2815 5.2815 6.9535 6.9535 7.4725 7.4725 7.7773 7.7773 9.2546 9.2546 10.1398 10.1398 11.3934 11.3934 12.6806 12.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250 0.8744 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250 1.1743 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250-0.6251 ( 3413 PWs) bands (ev): -18.9808 -18.9808 -18.9255 -18.9255 -6.1770 -6.1770 -5.8886 -5.8886 -4.4464 -4.4464 -4.1087 -4.1087 -3.6676 -3.6676 -3.3448 -3.3448 -2.0211 -2.0211 5.3579 5.3579 6.6996 6.6996 7.4068 7.4068 7.6281 7.6281 8.9696 8.9696 10.2449 10.2449 11.8083 11.8083 12.6725 12.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250-0.3252 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0250-0.0253 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584 0.1373 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584 0.4372 ( 3403 PWs) bands (ev): -18.9839 -18.9839 -18.9225 -18.9225 -6.1465 -6.1465 -5.8784 -5.8784 -4.4819 -4.4819 -4.0964 -4.0964 -3.7229 -3.7229 -3.3832 -3.3832 -1.9597 -1.9597 5.2723 5.2723 7.0187 7.0187 7.4689 7.4689 7.6307 7.6307 9.2181 9.2181 10.5273 10.5273 11.2953 11.2953 12.2877 12.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584 0.7371 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584 1.0370 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584-0.7624 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584-0.4625 ( 3407 PWs) bands (ev): -18.9856 -18.9856 -18.9207 -18.9207 -6.1585 -6.1585 -5.8924 -5.8924 -4.4542 -4.4542 -4.1104 -4.1104 -3.7144 -3.7144 -3.3379 -3.3379 -1.9890 -1.9890 5.3086 5.3086 6.8834 6.8834 7.4291 7.4291 7.5510 7.5510 9.0802 9.0802 10.4678 10.4678 11.5518 11.5518 12.4160 12.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7584-0.1626 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2113 12.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917 0.0000 ( 3414 PWs) bands (ev): -19.0684 -19.0684 -18.9386 -18.9386 -6.0791 -6.0791 -5.6131 -5.6131 -4.4743 -4.4743 -3.8228 -3.8228 -3.5799 -3.5799 -3.2903 -3.2903 -1.8415 -1.8415 5.0027 5.0027 6.9993 6.9993 7.3955 7.3955 7.4966 7.4966 10.1008 10.1008 10.4456 10.4456 11.0180 11.0180 11.7352 11.7352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917 0.2999 ( 3405 PWs) bands (ev): -19.0489 -19.0489 -18.9324 -18.9324 -6.0815 -6.0815 -5.6994 -5.6994 -4.4781 -4.4781 -3.8967 -3.8967 -3.6408 -3.6408 -3.2847 -3.2847 -1.8660 -1.8660 5.0136 5.0136 7.1603 7.1603 7.4140 7.4140 7.4987 7.4987 9.5829 9.5829 10.6177 10.6177 11.4936 11.4936 11.8731 11.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917 0.5998 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2113 12.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917 0.8997 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917-0.8997 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917-0.5998 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2114 12.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4917-0.2999 ( 3405 PWs) bands (ev): -19.0489 -19.0489 -18.9324 -18.9324 -6.0815 -6.0815 -5.6994 -5.6994 -4.4781 -4.4781 -3.8967 -3.8967 -3.6408 -3.6408 -3.2847 -3.2847 -1.8660 -1.8660 5.0136 5.0136 7.1603 7.1603 7.4140 7.4140 7.4987 7.4987 9.5829 9.5829 10.6177 10.6177 11.4936 11.4936 11.8731 11.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502-0.2746 ( 3406 PWs) bands (ev): -19.0470 -19.0470 -18.9343 -18.9343 -6.0827 -6.0827 -5.6857 -5.6857 -4.4928 -4.4928 -3.8793 -3.8793 -3.6298 -3.6298 -3.3235 -3.3235 -1.8637 -1.8637 5.1087 5.1087 7.0615 7.0615 7.3909 7.3909 7.4536 7.4536 9.7748 9.7748 10.4968 10.4968 11.3049 11.3049 12.0898 12.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502 0.0253 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502 0.3252 ( 3400 PWs) bands (ev): -19.0455 -19.0455 -18.9359 -18.9359 -6.0755 -6.0755 -5.7185 -5.7185 -4.4561 -4.4561 -3.9143 -3.9143 -3.6259 -3.6259 -3.2752 -3.2752 -1.8768 -1.8768 4.9829 4.9829 7.1770 7.1770 7.4025 7.4025 7.5446 7.5446 9.3978 9.3978 10.5384 10.5384 11.3279 11.3279 11.9162 11.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502 0.6251 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502-1.1743 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502-0.8744 ( 3394 PWs) bands (ev): -18.9536 -18.9536 -18.9225 -18.9225 -6.1326 -6.1326 -5.8701 -5.8701 -4.6523 -4.6523 -4.1139 -4.1139 -3.8018 -3.8018 -3.5514 -3.5514 -1.8486 -1.8486 5.4411 5.4411 7.2656 7.2656 7.3981 7.3981 7.5874 7.5874 9.8703 9.8703 10.3811 10.3811 10.7321 10.7321 11.8183 11.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4502-0.5745 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836-0.4119 ( 3404 PWs) bands (ev): -19.0655 -19.0655 -18.9416 -18.9416 -6.0720 -6.0720 -5.6206 -5.6206 -4.4688 -4.4688 -3.8257 -3.8257 -3.5700 -3.5700 -3.3033 -3.3033 -1.8425 -1.8425 5.0191 5.0191 7.0168 7.0168 7.3485 7.3485 7.5091 7.5091 9.9399 9.9399 10.6383 10.6383 10.8326 10.8326 12.0285 12.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836-0.1120 ( 3389 PWs) bands (ev): -19.1097 -19.1097 -18.9638 -18.9638 -6.0761 -6.0761 -5.4480 -5.4480 -4.4171 -4.4171 -3.5270 -3.5270 -3.4036 -3.4036 -3.2720 -3.2720 -1.9024 -1.9024 4.9497 4.9497 6.6673 6.6673 7.2677 7.2677 7.3211 7.3211 10.3773 10.3773 10.6336 10.6336 11.4458 11.4458 11.7195 11.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836 0.1879 ( 3406 PWs) bands (ev): -19.1071 -19.1071 -18.9666 -18.9666 -6.0604 -6.0604 -5.4667 -5.4667 -4.4033 -4.4033 -3.5683 -3.5683 -3.4089 -3.4089 -3.2445 -3.2445 -1.8902 -1.8902 4.8718 4.8718 6.8049 6.8049 7.2815 7.2815 7.3738 7.3738 10.0573 10.0573 10.6514 10.6514 11.6841 11.6841 11.9164 11.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836 0.4878 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836-1.3116 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836-1.0117 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1836-0.7118 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2113 12.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830-0.5492 ( 3400 PWs) bands (ev): -19.0455 -19.0455 -18.9359 -18.9359 -6.0755 -6.0755 -5.7185 -5.7185 -4.4561 -4.4561 -3.9143 -3.9143 -3.6259 -3.6259 -3.2752 -3.2752 -1.8768 -1.8768 4.9829 4.9829 7.1770 7.1770 7.4025 7.4025 7.5446 7.5446 9.3978 9.3978 10.5384 10.5384 11.3279 11.3279 11.9162 11.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830-0.2493 ( 3406 PWs) bands (ev): -19.1071 -19.1071 -18.9666 -18.9666 -6.0604 -6.0604 -5.4667 -5.4667 -4.4033 -4.4033 -3.5683 -3.5683 -3.4089 -3.4089 -3.2445 -3.2445 -1.8902 -1.8902 4.8718 4.8718 6.8049 6.8049 7.2815 7.2815 7.3738 7.3738 10.0573 10.0573 10.6514 10.6514 11.6841 11.6841 11.9164 11.9164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830 0.0506 ( 3397 PWs) bands (ev): -19.1306 -19.1306 -18.9838 -18.9838 -6.0522 -6.0522 -5.3788 -5.3788 -4.3516 -4.3516 -3.3858 -3.3858 -3.3050 -3.3050 -3.1986 -3.1986 -1.9628 -1.9628 4.8395 4.8395 6.6690 6.6690 7.1914 7.1914 7.2055 7.2055 10.0275 10.0275 11.3580 11.3580 11.4478 11.4478 11.5341 11.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830 0.3505 ( 3397 PWs) bands (ev): -19.1006 -19.1006 -18.9734 -18.9734 -6.0316 -6.0316 -5.4844 -5.4844 -4.3971 -4.3971 -3.5773 -3.5773 -3.3852 -3.3852 -3.3071 -3.3071 -1.8697 -1.8697 4.9890 4.9890 6.8026 6.8026 7.2280 7.2280 7.2748 7.2748 10.2490 10.2490 10.2708 10.2708 11.5539 11.5539 11.8510 11.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830-1.4489 ( 3409 PWs) bands (ev): -19.0348 -19.0348 -18.9470 -18.9470 -6.0723 -6.0723 -5.7031 -5.7031 -4.4698 -4.4698 -3.8900 -3.8900 -3.5609 -3.5609 -3.3840 -3.3840 -1.8842 -1.8842 5.2220 5.2220 6.8834 6.8834 7.3732 7.3732 7.4618 7.4618 9.5023 9.5023 10.2617 10.2617 11.4663 11.4663 12.8304 12.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830-1.1490 ( 3414 PWs) bands (ev): -18.9774 -18.9774 -18.9290 -18.9290 -6.1699 -6.1699 -5.8737 -5.8737 -4.4713 -4.4713 -4.0930 -4.0930 -3.6650 -3.6650 -3.3944 -3.3944 -1.9985 -1.9985 5.3280 5.3280 6.7862 6.7862 7.4359 7.4359 7.7339 7.7339 9.1012 9.1012 10.1146 10.1146 11.6660 11.6660 12.7874 12.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0830-0.8491 ( 3407 PWs) bands (ev): -18.9856 -18.9856 -18.9207 -18.9207 -6.1585 -6.1585 -5.8924 -5.8924 -4.4542 -4.4542 -4.1104 -4.1104 -3.7144 -3.7144 -3.3379 -3.3379 -1.9890 -1.9890 5.3086 5.3086 6.8834 6.8834 7.4291 7.4291 7.5510 7.5510 9.0802 9.0802 10.4678 10.4678 11.5518 11.5518 12.4160 12.4160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-0.6865 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-0.3866 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-0.0867 ( 3397 PWs) bands (ev): -19.1006 -19.1006 -18.9734 -18.9734 -6.0316 -6.0316 -5.4844 -5.4844 -4.3971 -4.3971 -3.5773 -3.5773 -3.3852 -3.3852 -3.3071 -3.3071 -1.8697 -1.8697 4.9890 4.9890 6.8026 6.8026 7.2280 7.2280 7.2748 7.2748 10.2490 10.2490 10.2708 10.2708 11.5539 11.5539 11.8510 11.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496 0.2132 ( 3401 PWs) bands (ev): -19.0982 -19.0982 -18.9760 -18.9760 -6.0169 -6.0169 -5.5016 -5.5016 -4.3849 -4.3849 -3.6115 -3.6115 -3.3901 -3.3901 -3.2839 -3.2839 -1.8603 -1.8603 4.9247 4.9247 6.9346 6.9346 7.2499 7.2499 7.2945 7.2945 9.9252 9.9252 10.3888 10.3888 11.6003 11.6003 11.8877 11.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-1.5861 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0353 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-1.2863 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3496-0.9864 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501 0.1373 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501 0.4372 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501 0.7371 ( 3409 PWs) bands (ev): -19.0348 -19.0348 -18.9470 -18.9470 -6.0723 -6.0723 -5.7031 -5.7031 -4.4698 -4.4698 -3.8900 -3.8900 -3.5609 -3.5609 -3.3840 -3.3840 -1.8842 -1.8842 5.2220 5.2220 6.8834 6.8834 7.3732 7.3732 7.4618 7.4618 9.5023 9.5023 10.2617 10.2617 11.4663 11.4663 12.8304 12.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501 1.0370 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0352 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501-0.7624 ( 3409 PWs) bands (ev): -19.0337 -19.0337 -18.9482 -18.9482 -6.0676 -6.0676 -5.7220 -5.7220 -4.4488 -4.4488 -3.9107 -3.9107 -3.5634 -3.5634 -3.3520 -3.3520 -1.8915 -1.8915 5.1411 5.1411 6.9692 6.9692 7.3743 7.3743 7.5001 7.5001 9.3500 9.3500 10.2520 10.2520 11.4455 11.4455 12.4328 12.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501-0.4625 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2501-0.1626 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835 0.0000 ( 3394 PWs) bands (ev): -18.9536 -18.9536 -18.9225 -18.9225 -6.1326 -6.1326 -5.8701 -5.8701 -4.6523 -4.6523 -4.1139 -4.1139 -3.8018 -3.8018 -3.5514 -3.5514 -1.8486 -1.8486 5.4411 5.4411 7.2656 7.2656 7.3981 7.3981 7.5874 7.5874 9.8703 9.8703 10.3811 10.3811 10.7321 10.7321 11.8183 11.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835 0.2999 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835 0.5998 ( 3414 PWs) bands (ev): -18.9774 -18.9774 -18.9290 -18.9290 -6.1699 -6.1699 -5.8737 -5.8737 -4.4713 -4.4713 -4.0930 -4.0930 -3.6650 -3.6650 -3.3944 -3.3944 -1.9985 -1.9985 5.3280 5.3280 6.7862 6.7862 7.4359 7.4359 7.7339 7.7339 9.1012 9.1012 10.1146 10.1146 11.6660 11.6660 12.7874 12.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835 0.8997 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835-0.8997 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835-0.5998 ( 3414 PWs) bands (ev): -18.9774 -18.9774 -18.9290 -18.9290 -6.1699 -6.1699 -5.8737 -5.8737 -4.4713 -4.4713 -4.0930 -4.0930 -3.6650 -3.6650 -3.3944 -3.3944 -1.9985 -1.9985 5.3280 5.3280 6.7862 6.7862 7.4359 7.4359 7.7339 7.7339 9.1012 9.1012 10.1146 10.1146 11.6660 11.6660 12.7874 12.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9835-0.2999 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169-0.1373 ( 3416 PWs) bands (ev): -19.0010 -19.0010 -18.9222 -18.9222 -6.1020 -6.1020 -5.8180 -5.8180 -4.5202 -4.5202 -4.0601 -4.0601 -3.7479 -3.7479 -3.4084 -3.4084 -1.8632 -1.8632 5.3093 5.3093 7.1685 7.1685 7.3519 7.3519 7.5404 7.5404 9.7366 9.7366 10.3787 10.3787 10.9007 10.9007 12.0432 12.0432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169 0.1626 ( 3407 PWs) bands (ev): -19.0016 -19.0016 -18.9216 -18.9216 -6.1041 -6.1041 -5.8288 -5.8288 -4.5060 -4.5060 -4.0688 -4.0688 -3.7485 -3.7485 -3.3836 -3.3836 -1.8732 -1.8732 5.2783 5.2783 7.1465 7.1465 7.3828 7.3828 7.5272 7.5272 9.5530 9.5530 10.6164 10.6164 10.7555 10.7555 12.2113 12.2114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169 0.4625 ( 3407 PWs) bands (ev): -18.9856 -18.9856 -18.9207 -18.9207 -6.1585 -6.1585 -5.8924 -5.8924 -4.4542 -4.4542 -4.1104 -4.1104 -3.7144 -3.7144 -3.3379 -3.3379 -1.9890 -1.9890 5.3086 5.3086 6.8834 6.8834 7.4291 7.4291 7.5510 7.5510 9.0802 9.0802 10.4678 10.4678 11.5518 11.5518 12.4160 12.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169 0.7624 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169-1.0370 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169-0.7371 ( 3413 PWs) bands (ev): -18.9608 -18.9608 -18.9246 -18.9246 -6.1598 -6.1598 -5.8882 -5.8882 -4.5532 -4.5532 -4.1173 -4.1173 -3.7555 -3.7555 -3.4706 -3.4706 -1.9267 -1.9267 5.3523 5.3523 7.0112 7.0112 7.4841 7.4841 7.7174 7.7174 9.4035 9.4035 10.1782 10.1782 11.1409 11.1409 12.3235 12.3235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7169-0.4372 ( 3403 PWs) bands (ev): -18.9839 -18.9839 -18.9225 -18.9225 -6.1465 -6.1465 -5.8784 -5.8784 -4.4819 -4.4819 -4.0964 -4.0964 -3.7229 -3.7229 -3.3832 -3.3832 -1.9597 -1.9597 5.2723 5.2723 7.0187 7.0187 7.4689 7.4689 7.6307 7.6307 9.2181 9.2181 10.5273 10.5273 11.2953 11.2953 12.2877 12.2877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754-0.4119 ( 3417 PWs) bands (ev): -18.9802 -18.9802 -18.9263 -18.9263 -6.1454 -6.1454 -5.8651 -5.8651 -4.5002 -4.5002 -4.0848 -4.0848 -3.7038 -3.7038 -3.4284 -3.4284 -1.9499 -1.9499 5.2588 5.2588 7.0610 7.0610 7.4891 7.4891 7.7257 7.7257 9.2897 9.2897 10.3953 10.3953 11.1956 11.1956 12.2316 12.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754-0.1120 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754 0.1879 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754 0.4878 ( 3421 PWs) bands (ev): -18.9843 -18.9843 -18.9220 -18.9220 -6.1720 -6.1720 -5.8967 -5.8967 -4.4385 -4.4385 -4.1165 -4.1165 -3.6879 -3.6879 -3.3217 -3.3217 -2.0166 -2.0166 5.3457 5.3457 6.7497 6.7497 7.4036 7.4036 7.5453 7.5453 8.9670 8.9670 10.3775 10.3775 11.7464 11.7464 12.5221 12.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754-1.3116 ( 3412 PWs) bands (ev): -18.9642 -18.9642 -18.9212 -18.9212 -6.1763 -6.1763 -5.9017 -5.9017 -4.5290 -4.5290 -4.1353 -4.1353 -3.7349 -3.7349 -3.4174 -3.4174 -1.9620 -1.9620 5.3490 5.3490 6.8616 6.8616 7.5377 7.5377 7.6189 7.6189 9.1533 9.1533 10.2625 10.2625 11.6612 11.6612 11.9425 11.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754-1.0117 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6754-0.7118 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087-0.5492 ( 3425 PWs) bands (ev): -18.9973 -18.9973 -18.9261 -18.9261 -6.1073 -6.1073 -5.8119 -5.8119 -4.5284 -4.5284 -4.0512 -4.0512 -3.7123 -3.7123 -3.4406 -3.4406 -1.8706 -1.8706 5.2868 5.2868 7.1358 7.1358 7.3826 7.3826 7.6299 7.6299 9.8120 9.8120 10.0464 10.0464 10.9187 10.9187 12.3797 12.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087-0.2493 ( 3418 PWs) bands (ev): -19.0411 -19.0411 -18.9406 -18.9406 -6.0787 -6.0787 -5.6871 -5.6871 -4.4893 -4.4893 -3.8755 -3.8755 -3.5953 -3.5953 -3.3673 -3.3673 -1.8717 -1.8717 5.2051 5.2051 6.9289 6.9289 7.3716 7.3716 7.4465 7.4465 9.7201 9.7201 10.3519 10.3519 11.3119 11.3119 12.4430 12.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087 0.0506 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087 0.3505 ( 3403 PWs) bands (ev): -19.0389 -19.0389 -18.9428 -18.9428 -6.0689 -6.0689 -5.7289 -5.7289 -4.4429 -4.4429 -3.9207 -3.9207 -3.5940 -3.5940 -3.3026 -3.3026 -1.8881 -1.8881 5.0356 5.0356 7.1030 7.1030 7.3835 7.3835 7.5356 7.5356 9.3168 9.3168 10.3601 10.3601 11.3344 11.3344 12.0938 12.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087-1.4489 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087-1.1490 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4087-0.8491 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-0.6865 ( 3396 PWs) bands (ev): -18.9986 -18.9986 -18.9246 -18.9246 -6.1120 -6.1120 -5.8358 -5.8358 -4.4971 -4.4971 -4.0708 -4.0708 -3.7163 -3.7163 -3.3813 -3.3813 -1.8936 -1.8936 5.2202 5.2202 7.0924 7.0924 7.4254 7.4254 7.6162 7.6162 9.3901 9.3901 10.3371 10.3371 10.9823 10.9823 12.1460 12.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-0.3866 ( 3413 PWs) bands (ev): -19.0584 -19.0584 -18.9490 -18.9490 -6.0551 -6.0551 -5.6384 -5.6384 -4.4556 -4.4556 -3.8343 -3.8343 -3.5418 -3.5418 -3.3371 -3.3371 -1.8447 -1.8447 5.0567 5.0567 7.0604 7.0604 7.2657 7.2657 7.5111 7.5111 9.7674 9.7674 10.4309 10.4309 11.0654 11.0654 11.8393 11.8393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-0.0867 ( 3397 PWs) bands (ev): -19.1006 -19.1006 -18.9734 -18.9734 -6.0316 -6.0316 -5.4844 -5.4844 -4.3971 -4.3971 -3.5773 -3.5773 -3.3852 -3.3852 -3.3071 -3.3071 -1.8697 -1.8697 4.9890 4.9890 6.8026 6.8026 7.2280 7.2280 7.2748 7.2748 10.2490 10.2490 10.2708 10.2708 11.5539 11.5539 11.8510 11.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421 0.2132 ( 3401 PWs) bands (ev): -19.0982 -19.0982 -18.9760 -18.9760 -6.0169 -6.0169 -5.5016 -5.5016 -4.3849 -4.3849 -3.6115 -3.6115 -3.3901 -3.3901 -3.2839 -3.2839 -1.8603 -1.8603 4.9247 4.9247 6.9346 6.9346 7.2499 7.2499 7.2945 7.2945 9.9252 9.9252 10.3888 10.3888 11.6003 11.6003 11.8877 11.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-1.5861 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0352 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-1.2863 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1421-0.9864 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-0.8238 ( 3421 PWs) bands (ev): -18.9843 -18.9843 -18.9220 -18.9220 -6.1720 -6.1720 -5.8967 -5.8967 -4.4385 -4.4385 -4.1165 -4.1165 -3.6879 -3.6879 -3.3217 -3.3217 -2.0166 -2.0166 5.3457 5.3457 6.7497 6.7497 7.4036 7.4036 7.5453 7.5453 8.9670 8.9670 10.3775 10.3775 11.7464 11.7464 12.5221 12.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-0.5239 ( 3403 PWs) bands (ev): -19.0389 -19.0389 -18.9428 -18.9428 -6.0689 -6.0689 -5.7289 -5.7289 -4.4429 -4.4429 -3.9207 -3.9207 -3.5940 -3.5940 -3.3026 -3.3026 -1.8881 -1.8881 5.0356 5.0356 7.1030 7.1030 7.3835 7.3835 7.5356 7.5356 9.3168 9.3168 10.3601 10.3601 11.3344 11.3344 12.0938 12.0939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-0.2240 ( 3401 PWs) bands (ev): -19.0982 -19.0982 -18.9760 -18.9760 -6.0169 -6.0169 -5.5016 -5.5016 -4.3849 -4.3849 -3.6115 -3.6115 -3.3901 -3.3901 -3.2839 -3.2839 -1.8603 -1.8603 4.9247 4.9247 6.9346 6.9346 7.2499 7.2499 7.2945 7.2945 9.9252 9.9252 10.3888 10.3888 11.6003 11.6003 11.8877 11.8877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245 0.0759 ( 3439 PWs) bands (ev): -19.1220 -19.1220 -18.9928 -18.9928 -5.9993 -5.9993 -5.4216 -5.4216 -4.3322 -4.3322 -3.4738 -3.4738 -3.2962 -3.2962 -3.2079 -3.2079 -1.9069 -1.9069 4.8145 4.8145 6.8918 6.8918 7.2027 7.2027 7.2163 7.2163 9.6120 9.6120 11.3553 11.3553 11.4810 11.4810 11.5792 11.5792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-1.7234 ( 3395 PWs) bands (ev): -19.0949 -19.0949 -18.9794 -18.9794 -6.0026 -6.0026 -5.5109 -5.5109 -4.3817 -4.3817 -3.6176 -3.6176 -3.3737 -3.3737 -3.3154 -3.3154 -1.8518 -1.8518 4.9770 4.9770 6.9727 6.9727 7.1518 7.1518 7.2827 7.2827 9.9906 9.9906 10.2635 10.2635 11.4979 11.4979 11.9329 11.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-1.4235 ( 3409 PWs) bands (ev): -19.0337 -19.0337 -18.9482 -18.9482 -6.0676 -6.0676 -5.7220 -5.7220 -4.4488 -4.4488 -3.9107 -3.9107 -3.5634 -3.5634 -3.3520 -3.3520 -1.8915 -1.8915 5.1411 5.1411 6.9692 6.9692 7.3743 7.3743 7.5001 7.5001 9.3500 9.3500 10.2520 10.2520 11.4455 11.4455 12.4328 12.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1245-1.1236 ( 3413 PWs) bands (ev): -18.9808 -18.9808 -18.9255 -18.9255 -6.1770 -6.1770 -5.8886 -5.8886 -4.4464 -4.4464 -4.1087 -4.1087 -3.6676 -3.6676 -3.3448 -3.3448 -2.0211 -2.0211 5.3579 5.3579 6.6996 6.6996 7.4068 7.4068 7.6281 7.6281 8.9696 8.9696 10.2449 10.2449 11.8083 11.8083 12.6725 12.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752 0.0000 ( 3412 PWs) bands (ev): -18.9642 -18.9642 -18.9212 -18.9212 -6.1763 -6.1763 -5.9017 -5.9017 -4.5290 -4.5290 -4.1353 -4.1353 -3.7349 -3.7349 -3.4174 -3.4174 -1.9620 -1.9620 5.3490 5.3490 6.8616 6.8616 7.5377 7.5377 7.6189 7.6189 9.1533 9.1533 10.2625 10.2625 11.6612 11.6612 11.9425 11.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752 0.2999 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752 0.5998 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0352 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752 0.8997 ( 3395 PWs) bands (ev): -19.0949 -19.0949 -18.9794 -18.9794 -6.0026 -6.0026 -5.5109 -5.5109 -4.3817 -4.3817 -3.6176 -3.6176 -3.3737 -3.3737 -3.3154 -3.3154 -1.8518 -1.8518 4.9770 4.9770 6.9727 6.9727 7.1518 7.1518 7.2827 7.2827 9.9906 9.9906 10.2635 10.2635 11.4979 11.4979 11.9329 11.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752-0.8997 ( 3395 PWs) bands (ev): -19.0949 -19.0949 -18.9794 -18.9794 -6.0026 -6.0026 -5.5109 -5.5109 -4.3817 -4.3817 -3.6176 -3.6176 -3.3737 -3.3737 -3.3154 -3.3154 -1.8518 -1.8518 4.9770 4.9770 6.9727 6.9727 7.1518 7.1518 7.2827 7.2827 9.9906 9.9906 10.2635 10.2635 11.4979 11.4979 11.9329 11.9329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752-0.5998 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0352 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4752-0.2999 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086-0.1373 ( 3407 PWs) bands (ev): -18.9512 -18.9512 -18.9250 -18.9250 -6.1416 -6.1416 -5.8731 -5.8731 -4.6510 -4.6510 -4.1241 -4.1241 -3.7478 -3.7478 -3.5624 -3.5624 -1.8642 -1.8642 5.3182 5.3182 7.2941 7.2941 7.4824 7.4824 7.7060 7.7060 9.6742 9.6742 10.1355 10.1355 10.9909 10.9909 11.7671 11.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086 0.1626 ( 3409 PWs) bands (ev): -18.9496 -18.9496 -18.9266 -18.9266 -6.1465 -6.1465 -5.8749 -5.8749 -4.6498 -4.6498 -4.1277 -4.1277 -3.7227 -3.7227 -3.5659 -3.5659 -1.8730 -1.8730 5.2544 5.2544 7.3441 7.3441 7.4781 7.4781 7.7813 7.7813 9.6839 9.6839 9.9234 9.9234 11.2567 11.2567 11.5008 11.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086 0.4625 ( 3413 PWs) bands (ev): -18.9909 -18.9909 -18.9325 -18.9325 -6.1215 -6.1215 -5.8250 -5.8250 -4.5102 -4.5102 -4.0569 -4.0569 -3.6483 -3.6483 -3.4419 -3.4419 -1.9078 -1.9078 5.1828 5.1828 7.0807 7.0807 7.4455 7.4455 7.7574 7.7574 9.4031 9.4031 9.9302 9.9302 11.4458 11.4458 11.7733 11.7733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086 0.7624 ( 3409 PWs) bands (ev): -19.0337 -19.0337 -18.9482 -18.9482 -6.0676 -6.0676 -5.7220 -5.7220 -4.4488 -4.4488 -3.9107 -3.9107 -3.5634 -3.5634 -3.3520 -3.3520 -1.8915 -1.8915 5.1411 5.1411 6.9692 6.9692 7.3743 7.3743 7.5001 7.5001 9.3500 9.3500 10.2520 10.2520 11.4455 11.4455 12.4328 12.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086-1.0370 ( 3404 PWs) bands (ev): -19.0520 -19.0520 -18.9557 -18.9557 -6.0405 -6.0405 -5.6537 -5.6537 -4.4442 -4.4442 -3.8432 -3.8432 -3.5080 -3.5080 -3.3741 -3.3741 -1.8465 -1.8465 5.0879 5.0879 7.1087 7.1087 7.1969 7.1969 7.5029 7.5029 9.6828 9.6828 10.2482 10.2482 11.1295 11.1295 12.0352 12.0353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086-0.7371 ( 3409 PWs) bands (ev): -19.0348 -19.0348 -18.9470 -18.9470 -6.0723 -6.0723 -5.7031 -5.7031 -4.4698 -4.4698 -3.8900 -3.8900 -3.5609 -3.5609 -3.3840 -3.3840 -1.8842 -1.8842 5.2220 5.2220 6.8834 6.8834 7.3732 7.3732 7.4618 7.4618 9.5023 9.5023 10.2617 10.2617 11.4663 11.4663 12.8304 12.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.2086-0.4372 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420-0.2746 ( 3416 PWs) bands (ev): -18.9587 -18.9587 -18.9269 -18.9269 -6.1505 -6.1505 -5.8804 -5.8804 -4.5674 -4.5674 -4.1092 -4.1092 -3.7574 -3.7574 -3.5067 -3.5067 -1.9077 -1.9077 5.3538 5.3538 7.1240 7.1240 7.4372 7.4372 7.7690 7.7690 9.5036 9.5036 10.2920 10.2920 10.8307 10.8307 12.4167 12.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420 0.0253 ( 3410 PWs) bands (ev): -18.9529 -18.9529 -18.9232 -18.9232 -6.1354 -6.1354 -5.8710 -5.8710 -4.6520 -4.6520 -4.1178 -4.1178 -3.7838 -3.7838 -3.5553 -3.5553 -1.8533 -1.8533 5.4020 5.4020 7.2604 7.2604 7.4480 7.4480 7.6160 7.6160 9.7685 9.7685 10.3845 10.3845 10.7315 10.7315 11.9067 11.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420 0.3252 ( 3419 PWs) bands (ev): -18.9632 -18.9632 -18.9222 -18.9222 -6.1712 -6.1712 -5.8976 -5.8976 -4.5362 -4.5362 -4.1295 -4.1295 -3.7430 -3.7430 -3.4326 -3.4326 -1.9509 -1.9509 5.3501 5.3501 6.9041 6.9041 7.5147 7.5147 7.6575 7.6575 9.2299 9.2299 10.2258 10.2258 11.4410 11.4410 12.1492 12.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420 0.6251 ( 3413 PWs) bands (ev): -18.9808 -18.9808 -18.9255 -18.9255 -6.1770 -6.1770 -5.8886 -5.8886 -4.4464 -4.4464 -4.1087 -4.1087 -3.6676 -3.6676 -3.3448 -3.3448 -2.0211 -2.0211 5.3579 5.3579 6.6996 6.6996 7.4068 7.4068 7.6281 7.6281 8.9696 8.9696 10.2449 10.2449 11.8083 11.8083 12.6725 12.6725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420-1.1743 ( 3409 PWs) bands (ev): -18.9939 -18.9939 -18.9295 -18.9295 -6.1198 -6.1198 -5.8341 -5.8341 -4.4989 -4.4989 -4.0659 -4.0659 -3.6731 -3.6731 -3.4053 -3.4053 -1.9092 -1.9092 5.1789 5.1789 7.0703 7.0703 7.4439 7.4439 7.7186 7.7186 9.3244 9.3244 10.0876 10.0876 11.2596 11.2596 11.9075 11.9075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420-0.8744 ( 3415 PWs) bands (ev): -18.9926 -18.9926 -18.9308 -18.9308 -6.1160 -6.1160 -5.8151 -5.8151 -4.5236 -4.5236 -4.0498 -4.0498 -3.6656 -3.6656 -3.4583 -3.4583 -1.8904 -1.8904 5.2295 5.2295 7.1044 7.1044 7.4254 7.4254 7.7186 7.7186 9.6227 9.6227 9.8942 9.8942 11.1410 11.1410 12.1387 12.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.9420-0.5745 ( 3416 PWs) bands (ev): -18.9771 -18.9771 -18.9294 -18.9294 -6.1559 -6.1559 -5.8630 -5.8630 -4.4952 -4.4952 -4.0827 -4.0827 -3.6776 -3.6776 -3.4350 -3.4350 -1.9668 -1.9668 5.2815 5.2815 6.9535 6.9535 7.4725 7.4725 7.7773 7.7773 9.2546 9.2546 10.1398 10.1398 11.3934 11.3934 12.6806 12.6806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.3547 ev ! total energy = -147.35698322 Ry Harris-Foulkes estimate = -147.35698322 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.54325354 Ry hartree contribution = 23.07263855 Ry xc contribution = -47.12596158 Ry ewald contribution = -100.76040665 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ba2HN.save init_run : 5.10s CPU 5.26s WALL ( 1 calls) electrons : 207.92s CPU 211.02s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 4.76s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 173.72s CPU 176.49s WALL ( 12 calls) sum_band : 33.33s CPU 33.61s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 0.64s CPU 0.65s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.30s WALL ( 4300 calls) cegterg : 169.08s CPU 171.03s WALL ( 2064 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.63s WALL ( 2064 calls) addusdens : 0.39s CPU 0.39s WALL ( 12 calls) Called by *egterg: h_psi : 136.94s CPU 138.47s WALL ( 8513 calls) s_psi : 2.26s CPU 2.46s WALL ( 8513 calls) g_psi : 0.13s CPU 0.14s WALL ( 6277 calls) cdiaghg : 26.76s CPU 26.69s WALL ( 8341 calls) cegterg:over : 2.42s CPU 2.42s WALL ( 6277 calls) cegterg:upda : 1.88s CPU 2.05s WALL ( 6277 calls) cegterg:last : 0.68s CPU 0.78s WALL ( 2064 calls) cdiaghg:chol : 1.62s CPU 1.56s WALL ( 8341 calls) cdiaghg:inve : 0.68s CPU 0.60s WALL ( 8341 calls) cdiaghg:para : 1.54s CPU 1.67s WALL ( 16682 calls) Called by h_psi: h_psi:vloc : 130.67s CPU 132.09s WALL ( 8513 calls) h_psi:vnl : 6.12s CPU 6.22s WALL ( 8513 calls) add_vuspsi : 3.14s CPU 3.25s WALL ( 8513 calls) General routines calbec : 3.84s CPU 3.86s WALL ( 10577 calls) fft : 0.22s CPU 0.24s WALL ( 387 calls) ffts : 0.04s CPU 0.03s WALL ( 100 calls) fftw : 141.90s CPU 143.39s WALL ( 899600 calls) interpolate : 0.10s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 37.14s CPU 37.38s WALL ( 900087 calls) PWSCF : 3m39.11s CPU 3m45.27s WALL This run was terminated on: 14:21:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=