Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:16 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 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 52 28 8 1281 499 88 Max 53 29 9 1284 514 93 Sum 1887 1011 323 46159 18213 3251 bravais-lattice index = 14 lattice parameter (alat) = 10.4116 a.u. unit-cell volume = 462.1553 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.411606 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.739976 celldm(5)= 0.739976 celldm(6)= 0.739976 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.739976 0.672633 0.000000 ) a(3) = ( 0.739976 0.286057 0.608775 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.100119 -0.698583 ) b(2) = ( 0.000000 1.486695 -0.698583 ) b(3) = ( 0.000000 0.000000 1.642644 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 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 0.2346634), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4693268), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.7039903), wk = 0.0058309 k( 5) = ( 0.0000000 0.2123850 -0.0997975), wk = 0.0058309 k( 6) = ( 0.0000000 0.2123850 0.1348659), wk = 0.0058309 k( 7) = ( 0.0000000 0.2123850 0.3695293), wk = 0.0058309 k( 8) = ( 0.0000000 0.2123850 0.6041927), wk = 0.0058309 k( 9) = ( 0.0000000 0.2123850 -0.8037878), wk = 0.0058309 k( 10) = ( 0.0000000 0.2123850 -0.5691244), wk = 0.0058309 k( 11) = ( 0.0000000 0.2123850 -0.3344610), wk = 0.0058309 k( 12) = ( 0.0000000 0.4247699 -0.1995951), wk = 0.0058309 k( 13) = ( 0.0000000 0.4247699 0.0350683), wk = 0.0058309 k( 14) = ( 0.0000000 0.4247699 0.2697318), wk = 0.0058309 k( 15) = ( 0.0000000 0.4247699 0.5043952), wk = 0.0058309 k( 16) = ( 0.0000000 0.4247699 -0.9035853), wk = 0.0058309 k( 17) = ( 0.0000000 0.4247699 -0.6689219), wk = 0.0058309 k( 18) = ( 0.0000000 0.4247699 -0.4342585), wk = 0.0058309 k( 19) = ( 0.0000000 0.6371549 -0.2993926), wk = 0.0058309 k( 20) = ( 0.0000000 0.6371549 -0.0647292), wk = 0.0058309 k( 21) = ( 0.0000000 0.6371549 0.1699342), wk = 0.0058309 k( 22) = ( 0.0000000 0.6371549 0.4045976), wk = 0.0058309 k( 23) = ( 0.0000000 0.6371549 -1.0033829), wk = 0.0058309 k( 24) = ( 0.0000000 0.6371549 -0.7687195), wk = 0.0058309 k( 25) = ( 0.0000000 0.6371549 -0.5340560), wk = 0.0058309 k( 26) = ( 0.1428571 -0.1571598 -0.0997975), wk = 0.0058309 k( 27) = ( 0.1428571 -0.1571598 0.1348659), wk = 0.0058309 k( 28) = ( 0.1428571 -0.1571598 0.3695293), wk = 0.0058309 k( 29) = ( 0.1428571 -0.1571598 0.6041927), wk = 0.0058309 k( 30) = ( 0.1428571 -0.1571598 -0.8037878), wk = 0.0058309 k( 31) = ( 0.1428571 -0.1571598 -0.5691244), wk = 0.0058309 k( 32) = ( 0.1428571 -0.1571598 -0.3344610), wk = 0.0058309 k( 33) = ( 0.1428571 0.0552251 -0.1995951), wk = 0.0058309 k( 34) = ( 0.1428571 0.0552251 0.0350683), wk = 0.0058309 k( 35) = ( 0.1428571 0.0552251 0.2697318), wk = 0.0058309 k( 36) = ( 0.1428571 0.0552251 0.5043952), wk = 0.0058309 k( 37) = ( 0.1428571 0.0552251 -0.9035853), wk = 0.0058309 k( 38) = ( 0.1428571 0.0552251 -0.6689219), wk = 0.0058309 k( 39) = ( 0.1428571 0.0552251 -0.4342585), wk = 0.0058309 k( 40) = ( 0.1428571 0.2676101 -0.2993926), wk = 0.0058309 k( 41) = ( 0.1428571 0.2676101 -0.0647292), wk = 0.0058309 k( 42) = ( 0.1428571 0.2676101 0.1699342), wk = 0.0058309 k( 43) = ( 0.1428571 0.2676101 0.4045976), wk = 0.0058309 k( 44) = ( 0.1428571 0.2676101 -1.0033829), wk = 0.0058309 k( 45) = ( 0.1428571 0.2676101 -0.7687195), wk = 0.0058309 k( 46) = ( 0.1428571 0.2676101 -0.5340560), wk = 0.0058309 k( 47) = ( 0.1428571 0.4799951 -0.3991902), wk = 0.0058309 k( 48) = ( 0.1428571 0.4799951 -0.1645267), wk = 0.0058309 k( 49) = ( 0.1428571 0.4799951 0.0701367), wk = 0.0058309 k( 50) = ( 0.1428571 0.4799951 0.3048001), wk = 0.0058309 k( 51) = ( 0.1428571 0.4799951 -1.1031804), wk = 0.0058309 k( 52) = ( 0.1428571 0.4799951 -0.8685170), wk = 0.0058309 k( 53) = ( 0.1428571 0.4799951 -0.6338536), wk = 0.0058309 k( 54) = ( 0.1428571 -0.7943147 0.1995951), wk = 0.0058309 k( 55) = ( 0.1428571 -0.7943147 0.4342585), wk = 0.0058309 k( 56) = ( 0.1428571 -0.7943147 0.6689219), wk = 0.0058309 k( 57) = ( 0.1428571 -0.7943147 0.9035853), wk = 0.0058309 k( 58) = ( 0.1428571 -0.7943147 -0.5043952), wk = 0.0058309 k( 59) = ( 0.1428571 -0.7943147 -0.2697318), wk = 0.0058309 k( 60) = ( 0.1428571 -0.7943147 -0.0350683), wk = 0.0058309 k( 61) = ( 0.1428571 -0.5819297 0.0997975), wk = 0.0058309 k( 62) = ( 0.1428571 -0.5819297 0.3344610), wk = 0.0058309 k( 63) = ( 0.1428571 -0.5819297 0.5691244), wk = 0.0058309 k( 64) = ( 0.1428571 -0.5819297 0.8037878), wk = 0.0058309 k( 65) = ( 0.1428571 -0.5819297 -0.6041927), wk = 0.0058309 k( 66) = ( 0.1428571 -0.5819297 -0.3695293), wk = 0.0058309 k( 67) = ( 0.1428571 -0.5819297 -0.1348659), wk = 0.0058309 k( 68) = ( 0.1428571 -0.3695448 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.3695448 0.2346634), wk = 0.0058309 k( 70) = ( 0.1428571 -0.3695448 0.4693268), wk = 0.0058309 k( 71) = ( 0.1428571 -0.3695448 0.7039903), wk = 0.0058309 k( 72) = ( 0.1428571 -0.3695448 -0.7039903), wk = 0.0058309 k( 73) = ( 0.1428571 -0.3695448 -0.4693268), wk = 0.0058309 k( 74) = ( 0.1428571 -0.3695448 -0.2346634), wk = 0.0058309 k( 75) = ( 0.2857143 -0.3143196 -0.1995951), wk = 0.0058309 k( 76) = ( 0.2857143 -0.3143196 0.0350683), wk = 0.0058309 k( 77) = ( 0.2857143 -0.3143196 0.2697318), wk = 0.0058309 k( 78) = ( 0.2857143 -0.3143196 0.5043952), wk = 0.0058309 k( 79) = ( 0.2857143 -0.3143196 -0.9035853), wk = 0.0058309 k( 80) = ( 0.2857143 -0.3143196 -0.6689219), wk = 0.0058309 k( 81) = ( 0.2857143 -0.3143196 -0.4342585), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1019347 -0.2993926), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1019347 -0.0647292), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1019347 0.1699342), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1019347 0.4045976), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1019347 -1.0033829), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1019347 -0.7687195), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1019347 -0.5340560), wk = 0.0058309 k( 89) = ( 0.2857143 0.1104503 -0.3991902), wk = 0.0058309 k( 90) = ( 0.2857143 0.1104503 -0.1645267), wk = 0.0058309 k( 91) = ( 0.2857143 0.1104503 0.0701367), wk = 0.0058309 k( 92) = ( 0.2857143 0.1104503 0.3048001), wk = 0.0058309 k( 93) = ( 0.2857143 0.1104503 -1.1031804), wk = 0.0058309 k( 94) = ( 0.2857143 0.1104503 -0.8685170), wk = 0.0058309 k( 95) = ( 0.2857143 0.1104503 -0.6338536), wk = 0.0058309 k( 96) = ( 0.2857143 0.3228352 -0.4989877), wk = 0.0058309 k( 97) = ( 0.2857143 0.3228352 -0.2643243), wk = 0.0058309 k( 98) = ( 0.2857143 0.3228352 -0.0296609), wk = 0.0058309 k( 99) = ( 0.2857143 0.3228352 0.2050026), wk = 0.0058309 k( 100) = ( 0.2857143 0.3228352 -1.2029780), wk = 0.0058309 k( 101) = ( 0.2857143 0.3228352 -0.9683145), wk = 0.0058309 k( 102) = ( 0.2857143 0.3228352 -0.7336511), wk = 0.0058309 k( 103) = ( 0.2857143 -0.9514745 0.0997975), wk = 0.0058309 k( 104) = ( 0.2857143 -0.9514745 0.3344610), wk = 0.0058309 k( 105) = ( 0.2857143 -0.9514745 0.5691244), wk = 0.0058309 k( 106) = ( 0.2857143 -0.9514745 0.8037878), wk = 0.0058309 k( 107) = ( 0.2857143 -0.9514745 -0.6041927), wk = 0.0058309 k( 108) = ( 0.2857143 -0.9514745 -0.3695293), wk = 0.0058309 k( 109) = ( 0.2857143 -0.9514745 -0.1348659), wk = 0.0058309 k( 110) = ( 0.2857143 -0.7390896 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.7390896 0.2346634), wk = 0.0058309 k( 112) = ( 0.2857143 -0.7390896 0.4693268), wk = 0.0058309 k( 113) = ( 0.2857143 -0.7390896 0.7039903), wk = 0.0058309 k( 114) = ( 0.2857143 -0.7390896 -0.7039903), wk = 0.0058309 k( 115) = ( 0.2857143 -0.7390896 -0.4693268), wk = 0.0058309 k( 116) = ( 0.2857143 -0.7390896 -0.2346634), wk = 0.0058309 k( 117) = ( 0.2857143 -0.5267046 -0.0997975), wk = 0.0058309 k( 118) = ( 0.2857143 -0.5267046 0.1348659), wk = 0.0058309 k( 119) = ( 0.2857143 -0.5267046 0.3695293), wk = 0.0058309 k( 120) = ( 0.2857143 -0.5267046 0.6041927), wk = 0.0058309 k( 121) = ( 0.2857143 -0.5267046 -0.8037878), wk = 0.0058309 k( 122) = ( 0.2857143 -0.5267046 -0.5691244), wk = 0.0058309 k( 123) = ( 0.2857143 -0.5267046 -0.3344610), wk = 0.0058309 k( 124) = ( 0.4285714 -0.4714795 -0.2993926), wk = 0.0058309 k( 125) = ( 0.4285714 -0.4714795 -0.0647292), wk = 0.0058309 k( 126) = ( 0.4285714 -0.4714795 0.1699342), wk = 0.0058309 k( 127) = ( 0.4285714 -0.4714795 0.4045976), wk = 0.0058309 k( 128) = ( 0.4285714 -0.4714795 -1.0033829), wk = 0.0058309 k( 129) = ( 0.4285714 -0.4714795 -0.7687195), wk = 0.0058309 k( 130) = ( 0.4285714 -0.4714795 -0.5340560), wk = 0.0058309 k( 131) = ( 0.4285714 -0.2590945 -0.3991902), wk = 0.0058309 k( 132) = ( 0.4285714 -0.2590945 -0.1645267), wk = 0.0058309 k( 133) = ( 0.4285714 -0.2590945 0.0701367), wk = 0.0058309 k( 134) = ( 0.4285714 -0.2590945 0.3048001), wk = 0.0058309 k( 135) = ( 0.4285714 -0.2590945 -1.1031804), wk = 0.0058309 k( 136) = ( 0.4285714 -0.2590945 -0.8685170), wk = 0.0058309 k( 137) = ( 0.4285714 -0.2590945 -0.6338536), wk = 0.0058309 k( 138) = ( 0.4285714 -0.0467095 -0.4989877), wk = 0.0058309 k( 139) = ( 0.4285714 -0.0467095 -0.2643243), wk = 0.0058309 k( 140) = ( 0.4285714 -0.0467095 -0.0296609), wk = 0.0058309 k( 141) = ( 0.4285714 -0.0467095 0.2050026), wk = 0.0058309 k( 142) = ( 0.4285714 -0.0467095 -1.2029780), wk = 0.0058309 k( 143) = ( 0.4285714 -0.0467095 -0.9683145), wk = 0.0058309 k( 144) = ( 0.4285714 -0.0467095 -0.7336511), wk = 0.0058309 k( 145) = ( 0.4285714 0.1656754 -0.5987853), wk = 0.0058309 k( 146) = ( 0.4285714 0.1656754 -0.3641218), wk = 0.0058309 k( 147) = ( 0.4285714 0.1656754 -0.1294584), wk = 0.0058309 k( 148) = ( 0.4285714 0.1656754 0.1052050), wk = 0.0058309 k( 149) = ( 0.4285714 0.1656754 -1.3027755), wk = 0.0058309 k( 150) = ( 0.4285714 0.1656754 -1.0681121), wk = 0.0058309 k( 151) = ( 0.4285714 0.1656754 -0.8334487), wk = 0.0058309 k( 152) = ( 0.4285714 -1.1086343 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -1.1086343 0.2346634), wk = 0.0058309 k( 154) = ( 0.4285714 -1.1086343 0.4693268), wk = 0.0058309 k( 155) = ( 0.4285714 -1.1086343 0.7039903), wk = 0.0058309 k( 156) = ( 0.4285714 -1.1086343 -0.7039903), wk = 0.0058309 k( 157) = ( 0.4285714 -1.1086343 -0.4693268), wk = 0.0058309 k( 158) = ( 0.4285714 -1.1086343 -0.2346634), wk = 0.0058309 k( 159) = ( 0.4285714 -0.8962494 -0.0997975), wk = 0.0058309 k( 160) = ( 0.4285714 -0.8962494 0.1348659), wk = 0.0058309 k( 161) = ( 0.4285714 -0.8962494 0.3695293), wk = 0.0058309 k( 162) = ( 0.4285714 -0.8962494 0.6041927), wk = 0.0058309 k( 163) = ( 0.4285714 -0.8962494 -0.8037878), wk = 0.0058309 k( 164) = ( 0.4285714 -0.8962494 -0.5691244), wk = 0.0058309 k( 165) = ( 0.4285714 -0.8962494 -0.3344610), wk = 0.0058309 k( 166) = ( 0.4285714 -0.6838644 -0.1995951), wk = 0.0058309 k( 167) = ( 0.4285714 -0.6838644 0.0350683), wk = 0.0058309 k( 168) = ( 0.4285714 -0.6838644 0.2697318), wk = 0.0058309 k( 169) = ( 0.4285714 -0.6838644 0.5043952), wk = 0.0058309 k( 170) = ( 0.4285714 -0.6838644 -0.9035853), wk = 0.0058309 k( 171) = ( 0.4285714 -0.6838644 -0.6689219), wk = 0.0058309 k( 172) = ( 0.4285714 -0.6838644 -0.4342585), 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: 46159 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18213 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 142, 32) NL pseudopotentials 0.08 Mb ( 71, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1282) G-vector shells 0.01 Mb ( 1008) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 142, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99235, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 42.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 19.6 secs total energy = -123.41890157 Ry Harris-Foulkes estimate = -124.10130526 Ry estimated scf accuracy < 0.95644386 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 3.2 total cpu time spent up to now is 31.4 secs total energy = -123.61321084 Ry Harris-Foulkes estimate = -124.04493279 Ry estimated scf accuracy < 0.88349771 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -123.79808754 Ry Harris-Foulkes estimate = -123.80609712 Ry estimated scf accuracy < 0.01784519 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 3.9 total cpu time spent up to now is 54.8 secs total energy = -123.80373664 Ry Harris-Foulkes estimate = -123.80542878 Ry estimated scf accuracy < 0.00389263 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.2 total cpu time spent up to now is 66.5 secs total energy = -123.80458412 Ry Harris-Foulkes estimate = -123.80458153 Ry estimated scf accuracy < 0.00010562 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-07, avg # of iterations = 3.2 total cpu time spent up to now is 78.1 secs total energy = -123.80460826 Ry Harris-Foulkes estimate = -123.80460991 Ry estimated scf accuracy < 0.00000379 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 89.0 secs total energy = -123.80460935 Ry Harris-Foulkes estimate = -123.80460921 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 2.9 total cpu time spent up to now is 100.0 secs total energy = -123.80460939 Ry Harris-Foulkes estimate = -123.80460940 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.5 total cpu time spent up to now is 111.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2263 PWs) bands (ev): -28.4288 -28.4288 -12.8007 -12.8007 -11.6170 -11.6170 -10.7463 -10.7463 -9.9578 -9.9578 -9.6338 -9.6338 -1.2119 -1.2119 0.7905 0.7905 0.8076 0.8076 1.3549 1.3549 3.6894 3.6894 3.6961 3.6961 7.9525 7.9525 11.1630 11.1630 11.1783 11.1783 11.2039 11.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2347 ( 2259 PWs) bands (ev): -28.4228 -28.4228 -12.8281 -12.8281 -11.5513 -11.5513 -10.7608 -10.7608 -9.9898 -9.9898 -9.7095 -9.7095 -1.0379 -1.0379 0.6032 0.6032 0.7203 0.7203 1.1805 1.1805 3.8341 3.8341 3.8441 3.8441 8.4259 8.4259 10.4096 10.4096 11.0521 11.0521 11.3260 11.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4693 ( 2268 PWs) bands (ev): -28.4092 -28.4092 -12.8899 -12.8899 -11.3890 -11.3890 -10.7829 -10.7829 -10.0615 -10.0615 -9.8989 -9.8989 -0.6354 -0.6354 0.2104 0.2104 0.5565 0.5565 0.8572 0.8572 4.0886 4.0886 4.1619 4.1619 9.4618 9.4618 9.6314 9.6314 10.9853 10.9853 11.0182 11.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7040 ( 2270 PWs) bands (ev): -28.3982 -28.3982 -12.9399 -12.9399 -11.2384 -11.2384 -10.7747 -10.7747 -10.1547 -10.1547 -10.0558 -10.0558 -0.3045 -0.3045 -0.0492 -0.0492 0.4367 0.4367 0.6216 0.6216 4.2380 4.2380 4.4242 4.4242 8.9714 8.9714 10.6178 10.6178 10.7995 10.7995 11.2407 11.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124-0.0998 ( 2259 PWs) bands (ev): -28.4228 -28.4228 -12.8281 -12.8281 -11.5513 -11.5513 -10.7608 -10.7608 -9.9898 -9.9898 -9.7095 -9.7095 -1.0379 -1.0379 0.6032 0.6032 0.7203 0.7203 1.1805 1.1805 3.8341 3.8341 3.8441 3.8441 8.4259 8.4259 10.4096 10.4096 11.0521 11.0521 11.3260 11.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124 0.1349 ( 2258 PWs) bands (ev): -28.4227 -28.4227 -12.8317 -12.8317 -11.5447 -11.5447 -10.7636 -10.7636 -9.9931 -9.9931 -9.7078 -9.7078 -1.0110 -1.0110 0.5254 0.5254 0.7579 0.7579 1.1867 1.1867 3.7796 3.7796 3.9301 3.9301 8.4495 8.4495 10.6083 10.6083 10.9182 10.9182 11.0497 11.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124 0.3695 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124 0.6042 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124-0.8038 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124-0.5691 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2124-0.3345 ( 2272 PWs) bands (ev): -28.4130 -28.4130 -12.8548 -12.8548 -11.4763 -11.4763 -10.7846 -10.7846 -10.0508 -10.0508 -9.8017 -9.8017 -0.7949 -0.7949 0.3157 0.3157 0.6339 0.6339 1.0167 1.0167 3.9030 3.9030 4.0458 4.0458 9.1517 9.1517 10.1886 10.1886 10.2752 10.2752 11.7624 11.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248-0.1996 ( 2268 PWs) bands (ev): -28.4092 -28.4092 -12.8899 -12.8899 -11.3890 -11.3890 -10.7829 -10.7829 -10.0615 -10.0615 -9.8989 -9.8989 -0.6354 -0.6354 0.2104 0.2104 0.5565 0.5565 0.8572 0.8572 4.0886 4.0886 4.1619 4.1619 9.4618 9.4618 9.6314 9.6314 10.9853 10.9853 11.0182 11.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248 0.0351 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248 0.2697 ( 2278 PWs) bands (ev): -28.4091 -28.4091 -12.8277 -12.8277 -11.5427 -11.5427 -10.8142 -10.8142 -10.0803 -10.0803 -9.7459 -9.7459 -0.6650 -0.6650 0.1450 0.1450 0.6857 0.6857 1.0180 1.0180 3.9207 3.9207 3.9377 3.9377 9.1682 9.1682 10.5592 10.5592 10.7015 10.7015 11.0145 11.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248 0.5044 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248-0.9036 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248-0.6689 ( 2278 PWs) bands (ev): -28.3938 -28.3938 -12.8639 -12.8639 -11.4352 -11.4352 -10.8341 -10.8341 -10.1683 -10.1683 -9.9046 -9.9046 -0.2832 -0.2832 -0.0254 -0.0254 0.3522 0.3522 0.8008 0.8008 3.9195 3.9195 4.2336 4.2336 9.8379 9.8379 10.3141 10.3141 10.8958 10.8958 11.4237 11.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4248-0.4343 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372-0.2994 ( 2270 PWs) bands (ev): -28.3982 -28.3982 -12.9399 -12.9399 -11.2384 -11.2384 -10.7747 -10.7747 -10.1547 -10.1547 -10.0558 -10.0558 -0.3045 -0.3045 -0.0492 -0.0492 0.4367 0.4367 0.6216 0.6216 4.2380 4.2380 4.4242 4.4242 8.9714 8.9714 10.6178 10.6178 10.7995 10.7995 11.2407 11.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372-0.0647 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372 0.1699 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372 0.4046 ( 2279 PWs) bands (ev): -28.3981 -28.3981 -12.7441 -12.7441 -11.7086 -11.7086 -10.8696 -10.8696 -10.1347 -10.1347 -9.6718 -9.6718 -0.6146 -0.6146 0.1481 0.1481 0.6460 0.6460 1.0507 1.0507 3.4926 3.4926 3.9801 3.9801 9.2576 9.2576 10.8913 10.8913 11.2356 11.2356 11.7402 11.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372-1.0034 ( 2290 PWs) bands (ev): -28.3950 -28.3950 -12.7484 -12.7484 -11.6968 -11.6968 -10.8722 -10.8722 -10.1486 -10.1486 -9.7031 -9.7031 -0.5375 -0.5375 0.1868 0.1868 0.5008 0.5008 1.0068 1.0068 3.4800 3.4800 4.0503 4.0503 9.5637 9.5637 10.8821 10.8821 10.9990 10.9991 12.0789 12.0793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372-0.7687 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6372-0.5341 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572-0.0998 ( 2259 PWs) bands (ev): -28.4228 -28.4228 -12.8281 -12.8281 -11.5513 -11.5513 -10.7608 -10.7608 -9.9898 -9.9898 -9.7095 -9.7095 -1.0379 -1.0379 0.6032 0.6032 0.7203 0.7203 1.1805 1.1805 3.8341 3.8341 3.8441 3.8441 8.4259 8.4259 10.4096 10.4096 11.0521 11.0521 11.3260 11.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572 0.1349 ( 2258 PWs) bands (ev): -28.4227 -28.4227 -12.8317 -12.8317 -11.5447 -11.5447 -10.7636 -10.7636 -9.9931 -9.9931 -9.7078 -9.7078 -1.0110 -1.0110 0.5254 0.5254 0.7579 0.7579 1.1867 1.1867 3.7796 3.7796 3.9301 3.9301 8.4495 8.4495 10.6083 10.6083 10.9182 10.9182 11.0497 11.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572 0.3695 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572 0.6042 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572-0.8038 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572-0.5691 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1572-0.3345 ( 2272 PWs) bands (ev): -28.4130 -28.4130 -12.8548 -12.8548 -11.4763 -11.4763 -10.7846 -10.7846 -10.0508 -10.0508 -9.8017 -9.8017 -0.7949 -0.7949 0.3157 0.3157 0.6339 0.6339 1.0167 1.0167 3.9030 3.9030 4.0458 4.0458 9.1517 9.1517 10.1886 10.1886 10.2752 10.2752 11.7624 11.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552-0.1996 ( 2258 PWs) bands (ev): -28.4227 -28.4227 -12.8317 -12.8317 -11.5447 -11.5447 -10.7636 -10.7636 -9.9931 -9.9931 -9.7078 -9.7078 -1.0110 -1.0110 0.5254 0.5254 0.7579 0.7579 1.1867 1.1867 3.7796 3.7796 3.9301 3.9301 8.4495 8.4495 10.6083 10.6083 10.9182 10.9182 11.0497 11.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552 0.0351 ( 2273 PWs) bands (ev): -28.4287 -28.4287 -12.8449 -12.8449 -11.5263 -11.5263 -10.7506 -10.7506 -9.9574 -9.9574 -9.6882 -9.6882 -1.0986 -1.0986 0.7215 0.7215 0.7363 0.7363 1.2054 1.2054 3.8664 3.8664 3.8768 3.8768 8.1137 8.1137 10.9129 10.9129 10.9231 10.9231 11.2299 11.2299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552 0.2697 ( 2274 PWs) bands (ev): -28.4226 -28.4226 -12.8747 -12.8747 -11.4518 -11.4518 -10.7632 -10.7632 -9.9858 -9.9858 -9.7778 -9.7778 -0.8607 -0.8607 0.5131 0.5131 0.6003 0.6003 1.0341 1.0341 3.9472 3.9472 4.1514 4.1514 8.6723 8.6723 10.1694 10.1694 10.7490 10.7491 11.1883 11.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552 0.5044 ( 2264 PWs) bands (ev): -28.4090 -28.4090 -12.9034 -12.9034 -11.3697 -11.3697 -10.7764 -10.7764 -10.0327 -10.0327 -9.9470 -9.9470 -0.4193 -0.4193 0.1022 0.1022 0.4749 0.4749 0.7625 0.7625 4.0613 4.0613 4.4140 4.4140 9.3842 9.3842 9.8785 9.8785 10.4552 10.4553 11.3393 11.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552-0.9036 ( 2281 PWs) bands (ev): -28.3981 -28.3981 -12.9180 -12.9180 -11.3126 -11.3126 -10.7975 -10.7975 -10.1152 -10.1152 -10.0172 -10.0172 -0.2134 -0.2134 -0.1094 -0.1094 0.4352 0.4352 0.6411 0.6411 4.1031 4.1031 4.4542 4.4542 9.0326 9.0326 10.5181 10.5181 10.8946 10.8946 11.3262 11.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552-0.6689 ( 2277 PWs) bands (ev): -28.3982 -28.3982 -12.8999 -12.8999 -11.3460 -11.3460 -10.8230 -10.8230 -10.1443 -10.1443 -9.9407 -9.9407 -0.4260 -0.4260 -0.0342 -0.0342 0.5087 0.5087 0.7819 0.7819 4.0871 4.0871 4.2427 4.2427 9.1395 9.1395 10.5994 10.5994 10.9119 10.9119 11.0428 11.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0552-0.4343 ( 2278 PWs) bands (ev): -28.4092 -28.4092 -12.8569 -12.8569 -11.4668 -11.4668 -10.8006 -10.8006 -10.0765 -10.0765 -9.8133 -9.8133 -0.7130 -0.7130 0.1840 0.1840 0.6531 0.6531 0.9846 0.9846 3.9440 3.9440 4.0361 4.0361 9.2382 9.2382 9.9954 9.9954 10.8787 10.8787 11.2164 11.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676-0.2994 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676-0.0647 ( 2274 PWs) bands (ev): -28.4226 -28.4226 -12.8747 -12.8747 -11.4518 -11.4518 -10.7632 -10.7632 -9.9858 -9.9858 -9.7778 -9.7778 -0.8607 -0.8607 0.5131 0.5131 0.6003 0.6003 1.0341 1.0341 3.9472 3.9472 4.1514 4.1514 8.6723 8.6723 10.1694 10.1694 10.7490 10.7491 11.1883 11.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676 0.1699 ( 2263 PWs) bands (ev): -28.4226 -28.4226 -12.8821 -12.8821 -11.4360 -11.4360 -10.7712 -10.7712 -9.9967 -9.9967 -9.7705 -9.7705 -0.7885 -0.7885 0.3807 0.3807 0.6769 0.6769 0.9874 0.9874 4.0262 4.0262 4.1714 4.1714 8.7119 8.7119 10.3054 10.3054 10.4814 10.4814 10.9830 10.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676 0.4046 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676-1.0034 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676-0.7687 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2676-0.5341 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800-0.3992 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800-0.1645 ( 2264 PWs) bands (ev): -28.4090 -28.4090 -12.9034 -12.9034 -11.3697 -11.3697 -10.7764 -10.7764 -10.0327 -10.0327 -9.9470 -9.9470 -0.4193 -0.4193 0.1022 0.1022 0.4749 0.4749 0.7625 0.7625 4.0613 4.0613 4.4140 4.4140 9.3842 9.3842 9.8785 9.8785 10.4553 10.4553 11.3393 11.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800 0.0701 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800 0.3048 ( 2280 PWs) bands (ev): -28.4089 -28.4089 -12.8269 -12.8269 -11.5582 -11.5582 -10.8179 -10.8179 -10.0777 -10.0777 -9.7341 -9.7341 -0.5452 -0.5452 0.2199 0.2199 0.6251 0.6251 0.8289 0.8289 3.9103 3.9103 4.1140 4.1140 9.3120 9.3120 10.0659 10.0659 10.5610 10.5610 11.4678 11.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800-1.1032 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4800-0.8685 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4800-0.6339 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943 0.1996 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943 0.4343 ( 2281 PWs) bands (ev): -28.3981 -28.3981 -12.9180 -12.9180 -11.3126 -11.3126 -10.7975 -10.7975 -10.1152 -10.1152 -10.0172 -10.0172 -0.2134 -0.2134 -0.1094 -0.1094 0.4352 0.4352 0.6411 0.6411 4.1031 4.1031 4.4542 4.4542 9.0326 9.0326 10.5181 10.5181 10.8946 10.8946 11.3262 11.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943 0.6689 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943 0.9036 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943-0.5044 ( 2287 PWs) bands (ev): -28.3980 -28.3980 -12.7590 -12.7590 -11.6855 -11.6855 -10.8643 -10.8643 -10.1299 -10.1299 -9.6937 -9.6937 -0.5708 -0.5708 0.1988 0.1988 0.5991 0.5991 0.9393 0.9393 3.5196 3.5196 4.0970 4.0970 9.2882 9.2882 10.7143 10.7143 10.9874 10.9874 11.8368 11.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943-0.2697 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7943-0.0351 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819 0.0998 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819 0.3345 ( 2277 PWs) bands (ev): -28.3982 -28.3982 -12.8999 -12.8999 -11.3460 -11.3460 -10.8230 -10.8230 -10.1443 -10.1443 -9.9407 -9.9407 -0.4260 -0.4260 -0.0342 -0.0342 0.5087 0.5087 0.7819 0.7819 4.0871 4.0871 4.2427 4.2427 9.1395 9.1395 10.5993 10.5994 10.9118 10.9119 11.0428 11.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819 0.5691 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819 0.8038 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819-0.6042 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819-0.3695 ( 2286 PWs) bands (ev): -28.3981 -28.3981 -12.8160 -12.8160 -11.5555 -11.5555 -10.8583 -10.8583 -10.1370 -10.1370 -9.7716 -9.7716 -0.5464 -0.5464 0.0304 0.0304 0.6032 0.6032 0.9773 0.9773 3.7529 3.7529 4.0459 4.0459 9.2613 9.2613 10.7235 10.7235 11.1933 11.1933 11.2063 11.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5819-0.1349 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695 0.0000 ( 2272 PWs) bands (ev): -28.4130 -28.4130 -12.8548 -12.8548 -11.4763 -11.4763 -10.7846 -10.7846 -10.0508 -10.0508 -9.8017 -9.8017 -0.7949 -0.7949 0.3157 0.3157 0.6339 0.6339 1.0167 1.0167 3.9030 3.9030 4.0458 4.0458 9.1517 9.1517 10.1886 10.1886 10.2752 10.2752 11.7624 11.7624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695 0.2347 ( 2278 PWs) bands (ev): -28.4092 -28.4092 -12.8569 -12.8569 -11.4668 -11.4668 -10.8006 -10.8006 -10.0765 -10.0765 -9.8133 -9.8133 -0.7130 -0.7130 0.1840 0.1840 0.6531 0.6531 0.9846 0.9846 3.9440 3.9440 4.0361 4.0361 9.2382 9.2382 9.9954 9.9954 10.8787 10.8787 11.2164 11.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695 0.4693 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695 0.7040 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695-0.7040 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695-0.4693 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3695-0.2347 ( 2278 PWs) bands (ev): -28.4092 -28.4092 -12.8569 -12.8569 -11.4668 -11.4668 -10.8006 -10.8006 -10.0765 -10.0765 -9.8133 -9.8133 -0.7130 -0.7130 0.1840 0.1840 0.6531 0.6531 0.9846 0.9846 3.9440 3.9440 4.0361 4.0361 9.2382 9.2382 9.9954 9.9954 10.8787 10.8787 11.2164 11.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143-0.1996 ( 2268 PWs) bands (ev): -28.4092 -28.4092 -12.8899 -12.8899 -11.3890 -11.3890 -10.7829 -10.7829 -10.0615 -10.0615 -9.8989 -9.8989 -0.6354 -0.6354 0.2104 0.2104 0.5565 0.5565 0.8572 0.8572 4.0886 4.0886 4.1619 4.1619 9.4618 9.4618 9.6314 9.6314 10.9853 10.9853 11.0182 11.0182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143 0.0351 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143 0.2697 ( 2278 PWs) bands (ev): -28.4091 -28.4091 -12.8277 -12.8277 -11.5427 -11.5427 -10.8142 -10.8142 -10.0803 -10.0803 -9.7459 -9.7459 -0.6650 -0.6650 0.1450 0.1450 0.6857 0.6857 1.0180 1.0180 3.9207 3.9207 3.9377 3.9377 9.1682 9.1682 10.5592 10.5592 10.7015 10.7015 11.0145 11.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143 0.5044 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143-0.9036 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143-0.6689 ( 2278 PWs) bands (ev): -28.3938 -28.3938 -12.8639 -12.8639 -11.4352 -11.4352 -10.8341 -10.8341 -10.1683 -10.1683 -9.9046 -9.9046 -0.2832 -0.2832 -0.0254 -0.0254 0.3522 0.3522 0.8008 0.8008 3.9195 3.9195 4.2336 4.2336 9.8379 9.8379 10.3141 10.3141 10.8958 10.8958 11.4237 11.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3143-0.4343 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019-0.2994 ( 2275 PWs) bands (ev): -28.4129 -28.4129 -12.8609 -12.8609 -11.4680 -11.4680 -10.7864 -10.7864 -10.0494 -10.0494 -9.8067 -9.8067 -0.7140 -0.7140 0.2550 0.2550 0.6221 0.6221 0.9777 0.9777 3.9571 3.9571 4.0867 4.0867 9.2127 9.2127 10.0602 10.0602 10.5763 10.5763 11.1461 11.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019-0.0647 ( 2274 PWs) bands (ev): -28.4226 -28.4226 -12.8747 -12.8747 -11.4518 -11.4518 -10.7632 -10.7632 -9.9858 -9.9858 -9.7778 -9.7778 -0.8607 -0.8607 0.5131 0.5131 0.6003 0.6003 1.0341 1.0341 3.9472 3.9472 4.1514 4.1514 8.6723 8.6723 10.1694 10.1694 10.7490 10.7491 11.1883 11.1884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019 0.1699 ( 2263 PWs) bands (ev): -28.4226 -28.4226 -12.8821 -12.8821 -11.4360 -11.4360 -10.7712 -10.7712 -9.9967 -9.9967 -9.7705 -9.7705 -0.7885 -0.7885 0.3807 0.3807 0.6769 0.6769 0.9874 0.9874 4.0262 4.0262 4.1714 4.1714 8.7119 8.7119 10.3054 10.3054 10.4814 10.4814 10.9830 10.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019 0.4046 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019-1.0034 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019-0.7687 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1019-0.5341 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.3992 ( 2278 PWs) bands (ev): -28.4091 -28.4091 -12.8277 -12.8277 -11.5427 -11.5427 -10.8142 -10.8142 -10.0803 -10.0803 -9.7459 -9.7459 -0.6650 -0.6650 0.1450 0.1450 0.6857 0.6857 1.0180 1.0180 3.9207 3.9207 3.9377 3.9377 9.1682 9.1682 10.5592 10.5592 10.7015 10.7015 11.0145 11.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.1645 ( 2263 PWs) bands (ev): -28.4226 -28.4226 -12.8821 -12.8821 -11.4360 -11.4360 -10.7712 -10.7712 -9.9967 -9.9967 -9.7705 -9.7705 -0.7885 -0.7885 0.3807 0.3807 0.6769 0.6769 0.9874 0.9874 4.0262 4.0262 4.1714 4.1714 8.7119 8.7119 10.3054 10.3054 10.4814 10.4814 10.9830 10.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.0701 ( 2255 PWs) bands (ev): -28.4285 -28.4285 -12.9299 -12.9299 -11.3160 -11.3160 -10.7679 -10.7679 -9.9566 -9.9566 -9.8229 -9.8229 -0.7797 -0.7797 0.5841 0.5841 0.5949 0.5949 0.8100 0.8100 4.2780 4.2780 4.2964 4.2964 8.5344 8.5344 10.0870 10.0870 10.0994 10.0994 11.2968 11.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105 0.3048 ( 2261 PWs) bands (ev): -28.4224 -28.4224 -12.9296 -12.9296 -11.3165 -11.3165 -10.7727 -10.7727 -9.9831 -9.9831 -9.8699 -9.8699 -0.5125 -0.5125 0.3028 0.3028 0.4989 0.4989 0.7655 0.7655 4.2132 4.2132 4.5105 4.5105 9.0644 9.0644 9.7436 9.7436 9.9185 9.9185 11.3205 11.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-1.1032 ( 2277 PWs) bands (ev): -28.4089 -28.4089 -12.8890 -12.8890 -11.4210 -11.4210 -10.7905 -10.7905 -10.0456 -10.0456 -9.8836 -9.8836 -0.2469 -0.2469 0.0800 0.0800 0.4631 0.4631 0.6296 0.6296 4.0087 4.0087 4.5197 4.5197 9.3595 9.3595 10.0638 10.0638 10.1053 10.1053 11.2730 11.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.8685 ( 2286 PWs) bands (ev): -28.3980 -28.3980 -12.8432 -12.8432 -11.5088 -11.5088 -10.8415 -10.8415 -10.1214 -10.1214 -9.8317 -9.8317 -0.4139 -0.4139 0.0868 0.0868 0.5045 0.5045 0.7690 0.7690 3.7922 3.7922 4.3084 4.3084 9.2266 9.2266 10.6738 10.6738 10.7240 10.7240 11.3578 11.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1105-0.6339 ( 2286 PWs) bands (ev): -28.3981 -28.3981 -12.8160 -12.8160 -11.5555 -11.5555 -10.8583 -10.8583 -10.1370 -10.1370 -9.7716 -9.7716 -0.5464 -0.5464 0.0304 0.0304 0.6032 0.6032 0.9773 0.9773 3.7529 3.7529 4.0459 4.0459 9.2613 9.2613 10.7235 10.7235 11.1933 11.1933 11.2063 11.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-0.4990 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-0.2643 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-0.0297 ( 2261 PWs) bands (ev): -28.4224 -28.4224 -12.9296 -12.9296 -11.3165 -11.3165 -10.7727 -10.7727 -9.9831 -9.9831 -9.8699 -9.8699 -0.5125 -0.5125 0.3028 0.3028 0.4989 0.4989 0.7655 0.7655 4.2132 4.2132 4.5105 4.5105 9.0644 9.0644 9.7436 9.7436 9.9185 9.9185 11.3205 11.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228 0.2050 ( 2261 PWs) bands (ev): -28.4223 -28.4223 -12.9350 -12.9350 -11.3013 -11.3013 -10.7821 -10.7821 -10.0004 -10.0004 -9.8554 -9.8554 -0.4225 -0.4225 0.2457 0.2457 0.5540 0.5540 0.6449 0.6449 4.4027 4.4027 4.4254 4.4254 9.0630 9.0630 9.6702 9.6702 9.8371 9.8371 11.2445 11.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-1.2030 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-0.9683 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3228-0.7337 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515 0.0998 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515 0.3345 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515 0.5691 ( 2277 PWs) bands (ev): -28.4089 -28.4089 -12.8890 -12.8890 -11.4210 -11.4210 -10.7905 -10.7905 -10.0456 -10.0456 -9.8836 -9.8836 -0.2469 -0.2469 0.0800 0.0800 0.4631 0.4631 0.6296 0.6296 4.0087 4.0087 4.5197 4.5197 9.3595 9.3595 10.0638 10.0638 10.1053 10.1053 11.2730 11.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515 0.8038 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515-0.6042 ( 2283 PWs) bands (ev): -28.4088 -28.4088 -12.8554 -12.8554 -11.5037 -11.5037 -10.8092 -10.8092 -10.0667 -10.0667 -9.7883 -9.7883 -0.3912 -0.3912 0.3989 0.3989 0.4701 0.4701 0.5287 0.5287 3.9554 3.9554 4.3840 4.3840 9.4436 9.4436 9.8934 9.8934 10.1658 10.1658 11.2739 11.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515-0.3695 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9515-0.1349 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391-0.0000 ( 2278 PWs) bands (ev): -28.3938 -28.3938 -12.8639 -12.8639 -11.4352 -11.4352 -10.8341 -10.8341 -10.1683 -10.1683 -9.9046 -9.9046 -0.2832 -0.2832 -0.0254 -0.0254 0.3522 0.3522 0.8008 0.8008 3.9195 3.9195 4.2336 4.2336 9.8379 9.8379 10.3141 10.3141 10.8958 10.8958 11.4237 11.4237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391 0.2347 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391 0.4693 ( 2286 PWs) bands (ev): -28.3980 -28.3980 -12.8432 -12.8432 -11.5088 -11.5088 -10.8415 -10.8415 -10.1214 -10.1214 -9.8317 -9.8317 -0.4139 -0.4139 0.0868 0.0868 0.5045 0.5045 0.7690 0.7690 3.7922 3.7922 4.3084 4.3084 9.2266 9.2266 10.6738 10.6738 10.7240 10.7240 11.3578 11.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391 0.7040 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391-0.7040 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391-0.4693 ( 2286 PWs) bands (ev): -28.3980 -28.3980 -12.8432 -12.8432 -11.5088 -11.5088 -10.8415 -10.8415 -10.1214 -10.1214 -9.8317 -9.8317 -0.4139 -0.4139 0.0868 0.0868 0.5045 0.5045 0.7690 0.7690 3.7922 3.7922 4.3084 4.3084 9.2266 9.2266 10.6738 10.6738 10.7240 10.7240 11.3578 11.3578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.7391-0.2347 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267-0.0998 ( 2269 PWs) bands (ev): -28.4006 -28.4006 -12.8929 -12.8929 -11.3654 -11.3654 -10.8075 -10.8075 -10.1344 -10.1344 -9.9258 -9.9258 -0.4533 -0.4533 0.0324 0.0324 0.4768 0.4768 0.8097 0.8097 4.0703 4.0703 4.2164 4.2164 9.4827 9.4827 10.2630 10.2630 10.5303 10.5303 11.3525 11.3525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267 0.1349 ( 2280 PWs) bands (ev): -28.4006 -28.4006 -12.8574 -12.8574 -11.4569 -11.4569 -10.8280 -10.8280 -10.1309 -10.1309 -9.8459 -9.8459 -0.5025 -0.5025 0.0368 0.0368 0.5317 0.5317 0.9042 0.9042 3.9467 3.9467 4.0989 4.0989 9.5790 9.5790 10.2710 10.2710 10.6171 10.6171 11.3954 11.3954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267 0.3695 ( 2286 PWs) bands (ev): -28.3981 -28.3981 -12.8160 -12.8160 -11.5555 -11.5555 -10.8583 -10.8583 -10.1370 -10.1370 -9.7716 -9.7716 -0.5464 -0.5464 0.0304 0.0304 0.6032 0.6032 0.9773 0.9773 3.7529 3.7529 4.0459 4.0459 9.2613 9.2613 10.7235 10.7235 11.1933 11.1933 11.2063 11.2063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267 0.6042 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267-0.8038 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267-0.5691 ( 2288 PWs) bands (ev): -28.3951 -28.3951 -12.8608 -12.8608 -11.4505 -11.4505 -10.8421 -10.8421 -10.1493 -10.1493 -9.8841 -9.8841 -0.3440 -0.3440 -0.0165 -0.0165 0.4279 0.4279 0.8094 0.8094 3.8828 3.8828 4.2564 4.2564 9.4172 9.4172 10.6364 10.6364 10.9216 10.9216 11.2904 11.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.5267-0.3345 ( 2277 PWs) bands (ev): -28.3982 -28.3982 -12.8999 -12.8999 -11.3460 -11.3460 -10.8230 -10.8230 -10.1443 -10.1443 -9.9407 -9.9407 -0.4260 -0.4260 -0.0342 -0.0342 0.5087 0.5087 0.7819 0.7819 4.0871 4.0871 4.2427 4.2427 9.1395 9.1395 10.5993 10.5993 10.9119 10.9119 11.0428 11.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715-0.2994 ( 2270 PWs) bands (ev): -28.3982 -28.3982 -12.9399 -12.9399 -11.2384 -11.2384 -10.7747 -10.7747 -10.1547 -10.1547 -10.0558 -10.0558 -0.3045 -0.3045 -0.0492 -0.0492 0.4367 0.4367 0.6216 0.6216 4.2380 4.2380 4.4242 4.4242 8.9714 8.9714 10.6178 10.6178 10.7995 10.7995 11.2407 11.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715-0.0647 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715 0.1699 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715 0.4046 ( 2279 PWs) bands (ev): -28.3981 -28.3981 -12.7441 -12.7441 -11.7086 -11.7086 -10.8696 -10.8696 -10.1347 -10.1347 -9.6718 -9.6718 -0.6146 -0.6146 0.1481 0.1481 0.6460 0.6460 1.0507 1.0507 3.4926 3.4926 3.9801 3.9801 9.2576 9.2576 10.8913 10.8913 11.2356 11.2356 11.7402 11.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715-1.0034 ( 2290 PWs) bands (ev): -28.3950 -28.3950 -12.7484 -12.7484 -11.6968 -11.6968 -10.8722 -10.8722 -10.1486 -10.1486 -9.7031 -9.7031 -0.5375 -0.5375 0.1868 0.1868 0.5008 0.5008 1.0068 1.0068 3.4800 3.4800 4.0503 4.0503 9.5637 9.5637 10.8821 10.8821 10.9990 10.9990 12.0787 12.0787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715-0.7687 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4715-0.5341 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591-0.3992 ( 2268 PWs) bands (ev): -28.4006 -28.4006 -12.8961 -12.8961 -11.3673 -11.3673 -10.8024 -10.8024 -10.1178 -10.1178 -9.9451 -9.9451 -0.3370 -0.3370 -0.0080 -0.0080 0.4473 0.4473 0.7341 0.7341 4.1280 4.1280 4.2505 4.2505 9.3948 9.3948 10.2468 10.2468 10.8125 10.8125 11.1887 11.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591-0.1645 ( 2264 PWs) bands (ev): -28.4090 -28.4090 -12.9034 -12.9034 -11.3697 -11.3697 -10.7764 -10.7764 -10.0327 -10.0327 -9.9470 -9.9470 -0.4193 -0.4193 0.1022 0.1022 0.4749 0.4749 0.7625 0.7625 4.0613 4.0613 4.4140 4.4140 9.3842 9.3842 9.8785 9.8785 10.4552 10.4553 11.3393 11.3393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591 0.0701 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591 0.3048 ( 2280 PWs) bands (ev): -28.4089 -28.4089 -12.8269 -12.8269 -11.5582 -11.5582 -10.8179 -10.8179 -10.0777 -10.0777 -9.7341 -9.7341 -0.5452 -0.5452 0.2199 0.2199 0.6251 0.6251 0.8289 0.8289 3.9103 3.9103 4.1140 4.1140 9.3120 9.3120 10.0659 10.0659 10.5610 10.5610 11.4678 11.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591-1.1032 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591-0.8685 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2591-0.6339 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-0.4990 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8118 -12.8118 -11.5710 -11.5710 -10.8421 -10.8421 -10.1234 -10.1234 -9.7647 -9.7647 -0.5112 -0.5112 0.1073 0.1073 0.5478 0.5478 0.9272 0.9272 3.8006 3.8006 4.0433 4.0433 9.5843 9.5843 10.3011 10.3011 10.9245 10.9245 11.3278 11.3278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-0.2643 ( 2276 PWs) bands (ev): -28.4127 -28.4127 -12.8745 -12.8745 -11.4493 -11.4493 -10.7908 -10.7908 -10.0461 -10.0461 -9.8181 -9.8181 -0.5052 -0.5052 0.1791 0.1791 0.5471 0.5471 0.8382 0.8382 4.0138 4.0138 4.2823 4.2823 9.3931 9.3931 9.8589 9.8589 10.3706 10.3706 11.2177 11.2177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-0.0297 ( 2261 PWs) bands (ev): -28.4224 -28.4224 -12.9296 -12.9296 -11.3165 -11.3165 -10.7727 -10.7727 -9.9831 -9.9831 -9.8699 -9.8699 -0.5125 -0.5125 0.3028 0.3028 0.4989 0.4989 0.7655 0.7655 4.2132 4.2132 4.5105 4.5105 9.0644 9.0644 9.7436 9.7436 9.9185 9.9185 11.3205 11.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467 0.2050 ( 2261 PWs) bands (ev): -28.4223 -28.4223 -12.9350 -12.9350 -11.3013 -11.3013 -10.7821 -10.7821 -10.0004 -10.0004 -9.8554 -9.8554 -0.4225 -0.4225 0.2457 0.2457 0.5540 0.5540 0.6449 0.6449 4.4027 4.4027 4.4254 4.4254 9.0630 9.0630 9.6702 9.6702 9.8371 9.8371 11.2445 11.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-1.2030 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-0.9683 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0467-0.7337 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-0.5988 ( 2279 PWs) bands (ev): -28.3981 -28.3981 -12.7441 -12.7441 -11.7086 -11.7086 -10.8696 -10.8696 -10.1347 -10.1347 -9.6718 -9.6718 -0.6146 -0.6146 0.1481 0.1481 0.6460 0.6460 1.0507 1.0507 3.4926 3.4926 3.9801 3.9801 9.2576 9.2576 10.8913 10.8913 11.2356 11.2356 11.7402 11.7402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-0.3641 ( 2280 PWs) bands (ev): -28.4089 -28.4089 -12.8269 -12.8269 -11.5582 -11.5582 -10.8179 -10.8179 -10.0777 -10.0777 -9.7341 -9.7341 -0.5452 -0.5452 0.2199 0.2199 0.6251 0.6251 0.8289 0.8289 3.9103 3.9103 4.1140 4.1140 9.3120 9.3120 10.0659 10.0659 10.5610 10.5610 11.4678 11.4678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-0.1295 ( 2261 PWs) bands (ev): -28.4223 -28.4223 -12.9350 -12.9350 -11.3013 -11.3013 -10.7821 -10.7821 -10.0004 -10.0004 -9.8554 -9.8554 -0.4225 -0.4225 0.2457 0.2457 0.5540 0.5540 0.6449 0.6449 4.4027 4.4027 4.4254 4.4254 9.0630 9.0630 9.6702 9.6702 9.8371 9.8371 11.2445 11.2445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657 0.1052 ( 2261 PWs) bands (ev): -28.4283 -28.4283 -12.9883 -12.9883 -11.1138 -11.1138 -10.8058 -10.8058 -9.9560 -9.9560 -9.9498 -9.9498 -0.3225 -0.3225 0.2949 0.2949 0.4875 0.4875 0.4954 0.4954 4.6393 4.6393 4.6651 4.6651 8.9878 8.9878 9.4535 9.4535 9.4705 9.4705 11.1554 11.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-1.3028 ( 2277 PWs) bands (ev): -28.4223 -28.4223 -12.9545 -12.9545 -11.2444 -11.2444 -10.7846 -10.7846 -9.9938 -9.9938 -9.9036 -9.9036 -0.0959 -0.0959 0.0142 0.0142 0.4806 0.4806 0.5376 0.5376 4.4435 4.4435 4.6394 4.6394 9.2459 9.2459 9.4948 9.4948 9.5695 9.5695 11.1079 11.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-1.0681 ( 2283 PWs) bands (ev): -28.4088 -28.4088 -12.8554 -12.8554 -11.5037 -11.5037 -10.8092 -10.8092 -10.0667 -10.0667 -9.7883 -9.7883 -0.3912 -0.3912 0.3989 0.3989 0.4701 0.4701 0.5287 0.5287 3.9554 3.9554 4.3840 4.3840 9.4436 9.4436 9.8934 9.8934 10.1658 10.1658 11.2739 11.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1657-0.8334 ( 2287 PWs) bands (ev): -28.3980 -28.3980 -12.7590 -12.7590 -11.6855 -11.6855 -10.8643 -10.8643 -10.1299 -10.1299 -9.6937 -9.6937 -0.5708 -0.5708 0.1988 0.1988 0.5991 0.5991 0.9393 0.9393 3.5196 3.5196 4.0970 4.0970 9.2882 9.2882 10.7143 10.7143 10.9874 10.9874 11.8368 11.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086-0.0000 ( 2290 PWs) bands (ev): -28.3950 -28.3950 -12.7484 -12.7484 -11.6968 -11.6968 -10.8722 -10.8722 -10.1486 -10.1486 -9.7031 -9.7031 -0.5375 -0.5375 0.1868 0.1868 0.5008 0.5008 1.0068 1.0068 3.4800 3.4800 4.0503 4.0503 9.5637 9.5637 10.8821 10.8821 10.9991 10.9991 12.0803 12.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086 0.2347 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086 0.4693 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086 0.7040 ( 2277 PWs) bands (ev): -28.4223 -28.4223 -12.9545 -12.9545 -11.2444 -11.2444 -10.7846 -10.7846 -9.9938 -9.9938 -9.9036 -9.9036 -0.0959 -0.0959 0.0142 0.0142 0.4806 0.4806 0.5376 0.5376 4.4435 4.4435 4.6394 4.6394 9.2459 9.2459 9.4948 9.4948 9.5695 9.5695 11.1079 11.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086-0.7040 ( 2277 PWs) bands (ev): -28.4223 -28.4223 -12.9545 -12.9545 -11.2444 -11.2444 -10.7846 -10.7846 -9.9938 -9.9938 -9.9036 -9.9036 -0.0959 -0.0959 0.0142 0.0142 0.4806 0.4806 0.5376 0.5376 4.4435 4.4435 4.6394 4.6394 9.2459 9.2459 9.4948 9.4948 9.5695 9.5695 11.1079 11.1080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086-0.4693 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1086-0.2347 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962-0.0998 ( 2287 PWs) bands (ev): -28.3937 -28.3937 -12.8263 -12.8263 -11.5304 -11.5304 -10.8490 -10.8490 -10.1565 -10.1565 -9.8385 -9.8385 -0.3425 -0.3425 0.1096 0.1096 0.3254 0.3254 0.8349 0.8349 3.7892 3.7892 4.1784 4.1784 9.9415 9.9415 10.4242 10.4242 10.8322 10.8322 11.4376 11.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962 0.1349 ( 2289 PWs) bands (ev): -28.3937 -28.3937 -12.8036 -12.8036 -11.5840 -11.5840 -10.8549 -10.8549 -10.1508 -10.1508 -9.8046 -9.8046 -0.3622 -0.3622 0.2019 0.2019 0.2763 0.2763 0.8628 0.8628 3.6576 3.6576 4.2094 4.2094 10.0910 10.0910 10.3530 10.3530 10.7912 10.7912 11.4320 11.4320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962 0.3695 ( 2285 PWs) bands (ev): -28.4004 -28.4004 -12.8183 -12.8183 -11.5720 -11.5720 -10.8356 -10.8356 -10.1061 -10.1061 -9.7863 -9.7863 -0.3900 -0.3900 0.2528 0.2528 0.4190 0.4190 0.7211 0.7211 3.7319 3.7319 4.3156 4.3156 9.5683 9.5683 10.3164 10.3164 10.6342 10.6342 11.1251 11.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962 0.6042 ( 2283 PWs) bands (ev): -28.4088 -28.4088 -12.8554 -12.8554 -11.5037 -11.5037 -10.8092 -10.8092 -10.0667 -10.0667 -9.7883 -9.7883 -0.3912 -0.3912 0.3989 0.3989 0.4701 0.4701 0.5287 0.5287 3.9554 3.9554 4.3840 4.3840 9.4436 9.4436 9.8934 9.8934 10.1658 10.1658 11.2739 11.2739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962-0.8038 ( 2277 PWs) bands (ev): -28.4126 -28.4126 -12.8852 -12.8852 -11.4341 -11.4341 -10.7948 -10.7948 -10.0432 -10.0432 -9.8273 -9.8273 -0.3039 -0.3039 0.2179 0.2179 0.4723 0.4723 0.5941 0.5941 4.0835 4.0835 4.4564 4.4564 9.5876 9.5876 9.6964 9.6964 9.9266 9.9266 11.1390 11.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962-0.5691 ( 2277 PWs) bands (ev): -28.4089 -28.4089 -12.8890 -12.8890 -11.4210 -11.4210 -10.7905 -10.7905 -10.0456 -10.0456 -9.8836 -9.8836 -0.2469 -0.2469 0.0800 0.0800 0.4631 0.4631 0.6296 0.6296 4.0087 4.0087 4.5197 4.5197 9.3595 9.3595 10.0638 10.0638 10.1053 10.1053 11.2730 11.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8962-0.3345 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839-0.1996 ( 2280 PWs) bands (ev): -28.3951 -28.3951 -12.9114 -12.9114 -11.3147 -11.3147 -10.8080 -10.8080 -10.1641 -10.1641 -9.9980 -9.9980 -0.2077 -0.2077 -0.1204 -0.1204 0.3960 0.3960 0.6715 0.6715 4.1621 4.1621 4.3085 4.3085 9.1964 9.1964 10.6418 10.6418 10.9718 10.9718 11.3076 11.3076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839 0.0351 ( 2284 PWs) bands (ev): -28.3938 -28.3938 -12.8528 -12.8528 -11.4644 -11.4644 -10.8395 -10.8395 -10.1643 -10.1643 -9.8835 -9.8835 -0.3050 -0.3050 0.0138 0.0138 0.3520 0.3520 0.8079 0.8079 3.9035 3.9035 4.1916 4.1916 9.8777 9.8777 10.3134 10.3134 10.9894 10.9894 11.3082 11.3082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839 0.2697 ( 2289 PWs) bands (ev): -28.3950 -28.3950 -12.7869 -12.7869 -11.6196 -11.6196 -10.8650 -10.8650 -10.1478 -10.1478 -9.7553 -9.7553 -0.4821 -0.4821 0.1197 0.1197 0.4789 0.4789 0.9490 0.9490 3.6004 3.6004 4.1201 4.1201 9.5689 9.5689 10.6777 10.6777 10.9919 10.9919 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839 0.5044 ( 2287 PWs) bands (ev): -28.3980 -28.3980 -12.7590 -12.7590 -11.6855 -11.6855 -10.8643 -10.8643 -10.1299 -10.1299 -9.6937 -9.6937 -0.5708 -0.5708 0.1988 0.1988 0.5991 0.5991 0.9393 0.9393 3.5196 3.5196 4.0970 4.0970 9.2882 9.2882 10.7143 10.7143 10.9874 10.9874 11.8368 11.8368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839-0.9036 ( 2287 PWs) bands (ev): -28.4004 -28.4004 -12.7925 -12.7925 -11.6220 -11.6220 -10.8444 -10.8444 -10.1151 -10.1151 -9.7387 -9.7387 -0.4797 -0.4797 0.2521 0.2521 0.4761 0.4761 0.8353 0.8353 3.6770 3.6770 4.1735 4.1735 9.6266 9.6266 10.3772 10.3772 10.5042 10.5042 11.6466 11.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839-0.6689 ( 2280 PWs) bands (ev): -28.4005 -28.4005 -12.8649 -12.8649 -11.4596 -11.4596 -10.8184 -10.8184 -10.1026 -10.1026 -9.8799 -9.8799 -0.2853 -0.2853 0.0423 0.0423 0.4252 0.4252 0.7145 0.7145 3.9235 3.9235 4.3499 4.3499 9.4388 9.4388 10.4075 10.4075 10.5254 10.5254 11.3402 11.3402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6839-0.4343 ( 2281 PWs) bands (ev): -28.3981 -28.3981 -12.9180 -12.9180 -11.3126 -11.3126 -10.7975 -10.7975 -10.1152 -10.1152 -10.0172 -10.0172 -0.2134 -0.2134 -0.1094 -0.1094 0.4352 0.4352 0.6411 0.6411 4.1031 4.1031 4.4542 4.4542 9.0326 9.0326 10.5181 10.5181 10.8946 10.8946 11.3262 11.3262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.0381 ev ! total energy = -123.80460940 Ry Harris-Foulkes estimate = -123.80460940 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.68454465 Ry hartree contribution = 29.62430763 Ry xc contribution = -34.58853401 Ry ewald contribution = -79.15583837 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrCN2.save init_run : 3.77s CPU 4.00s WALL ( 1 calls) electrons : 99.09s CPU 105.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.68s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 84.88s CPU 90.95s WALL ( 9 calls) sum_band : 13.81s CPU 13.98s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.30s CPU 0.32s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.22s WALL ( 3268 calls) cegterg : 83.01s CPU 84.42s WALL ( 1548 calls) Called by sum_band: sum_band:bec : 1.86s CPU 1.89s WALL ( 1548 calls) addusdens : 0.22s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 62.64s CPU 63.70s WALL ( 6516 calls) s_psi : 1.21s CPU 1.22s WALL ( 6516 calls) g_psi : 0.07s CPU 0.08s WALL ( 4796 calls) cdiaghg : 18.30s CPU 18.76s WALL ( 6344 calls) cegterg:over : 1.38s CPU 1.38s WALL ( 4796 calls) cegterg:upda : 1.00s CPU 0.98s WALL ( 4796 calls) cegterg:last : 0.39s CPU 0.43s WALL ( 1548 calls) cdiaghg:chol : 0.98s CPU 0.98s WALL ( 6344 calls) cdiaghg:inve : 0.36s CPU 0.32s WALL ( 6344 calls) cdiaghg:para : 1.08s CPU 1.18s WALL ( 12688 calls) Called by h_psi: h_psi:vloc : 59.34s CPU 60.44s WALL ( 6516 calls) h_psi:vnl : 3.27s CPU 3.22s WALL ( 6516 calls) add_vuspsi : 1.61s CPU 1.57s WALL ( 6516 calls) General routines calbec : 2.10s CPU 2.14s WALL ( 8064 calls) fft : 0.10s CPU 0.10s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 65.37s CPU 66.62s WALL ( 673556 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 20.05s CPU 20.44s WALL ( 673926 calls) PWSCF : 1m47.95s CPU 2m 1.02s WALL This run was terminated on: 17: 8:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=