Program PWSCF v.5.1.1 starts on 8Oct2015 at 0: 7:37 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 28 9 737 548 105 Max 35 29 10 739 562 107 Sum 1653 1357 457 35425 26645 5111 bravais-lattice index = 14 lattice parameter (alat) = 8.0512 a.u. unit-cell volume = 359.7747 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.051210 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.650904 celldm(5)= -0.201536 celldm(6)= -0.147561 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.147561 0.989053 0.000000 ) a(3) = ( -0.201536 -0.688176 0.696992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.149194 0.436458 ) b(2) = ( 0.000000 1.011068 0.998280 ) b(3) = ( 0.000000 0.000000 1.434737 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for N read from file: /home/autes/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 O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1793422), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3586843), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5380265), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7173687), wk = 0.0026042 k( 6) = ( 0.0000000 0.1263835 0.1247850), wk = 0.0052083 k( 7) = ( 0.0000000 0.1263835 0.3041271), wk = 0.0052083 k( 8) = ( 0.0000000 0.1263835 0.4834693), wk = 0.0052083 k( 9) = ( 0.0000000 0.1263835 0.6628115), wk = 0.0052083 k( 10) = ( 0.0000000 0.1263835 -0.5925837), wk = 0.0052083 k( 11) = ( 0.0000000 0.1263835 -0.4132415), wk = 0.0052083 k( 12) = ( 0.0000000 0.1263835 -0.2338994), wk = 0.0052083 k( 13) = ( 0.0000000 0.1263835 -0.0545572), wk = 0.0052083 k( 14) = ( 0.0000000 0.2527670 0.2495699), wk = 0.0052083 k( 15) = ( 0.0000000 0.2527670 0.4289121), wk = 0.0052083 k( 16) = ( 0.0000000 0.2527670 0.6082543), wk = 0.0052083 k( 17) = ( 0.0000000 0.2527670 0.7875964), wk = 0.0052083 k( 18) = ( 0.0000000 0.2527670 -0.4677988), wk = 0.0052083 k( 19) = ( 0.0000000 0.2527670 -0.2884566), wk = 0.0052083 k( 20) = ( 0.0000000 0.2527670 -0.1091144), wk = 0.0052083 k( 21) = ( 0.0000000 0.2527670 0.0702278), wk = 0.0052083 k( 22) = ( 0.0000000 0.3791506 0.3743549), wk = 0.0052083 k( 23) = ( 0.0000000 0.3791506 0.5536970), wk = 0.0052083 k( 24) = ( 0.0000000 0.3791506 0.7330392), wk = 0.0052083 k( 25) = ( 0.0000000 0.3791506 0.9123814), wk = 0.0052083 k( 26) = ( 0.0000000 0.3791506 -0.3430138), wk = 0.0052083 k( 27) = ( 0.0000000 0.3791506 -0.1636716), wk = 0.0052083 k( 28) = ( 0.0000000 0.3791506 0.0156705), wk = 0.0052083 k( 29) = ( 0.0000000 0.3791506 0.1950127), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5055341 -0.4991398), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5055341 -0.3197977), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5055341 -0.1404555), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5055341 0.0388867), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5055341 -1.2165085), wk = 0.0026042 k( 35) = ( 0.1666667 0.0248656 0.0727429), wk = 0.0052083 k( 36) = ( 0.1666667 0.0248656 0.2520851), wk = 0.0052083 k( 37) = ( 0.1666667 0.0248656 0.4314273), wk = 0.0052083 k( 38) = ( 0.1666667 0.0248656 0.6107695), wk = 0.0052083 k( 39) = ( 0.1666667 0.0248656 -0.6446257), wk = 0.0052083 k( 40) = ( 0.1666667 0.0248656 -0.4652836), wk = 0.0052083 k( 41) = ( 0.1666667 0.0248656 -0.2859414), wk = 0.0052083 k( 42) = ( 0.1666667 0.0248656 -0.1065992), wk = 0.0052083 k( 43) = ( 0.1666667 0.1512492 0.1975279), wk = 0.0052083 k( 44) = ( 0.1666667 0.1512492 0.3768701), wk = 0.0052083 k( 45) = ( 0.1666667 0.1512492 0.5562122), wk = 0.0052083 k( 46) = ( 0.1666667 0.1512492 0.7355544), wk = 0.0052083 k( 47) = ( 0.1666667 0.1512492 -0.5198408), wk = 0.0052083 k( 48) = ( 0.1666667 0.1512492 -0.3404986), wk = 0.0052083 k( 49) = ( 0.1666667 0.1512492 -0.1611564), wk = 0.0052083 k( 50) = ( 0.1666667 0.1512492 0.0181857), wk = 0.0052083 k( 51) = ( 0.1666667 0.2776327 0.3223129), wk = 0.0052083 k( 52) = ( 0.1666667 0.2776327 0.5016550), wk = 0.0052083 k( 53) = ( 0.1666667 0.2776327 0.6809972), wk = 0.0052083 k( 54) = ( 0.1666667 0.2776327 0.8603394), wk = 0.0052083 k( 55) = ( 0.1666667 0.2776327 -0.3950558), wk = 0.0052083 k( 56) = ( 0.1666667 0.2776327 -0.2157136), wk = 0.0052083 k( 57) = ( 0.1666667 0.2776327 -0.0363715), wk = 0.0052083 k( 58) = ( 0.1666667 0.2776327 0.1429707), wk = 0.0052083 k( 59) = ( 0.1666667 0.4040162 0.4470978), wk = 0.0052083 k( 60) = ( 0.1666667 0.4040162 0.6264400), wk = 0.0052083 k( 61) = ( 0.1666667 0.4040162 0.8057822), wk = 0.0052083 k( 62) = ( 0.1666667 0.4040162 0.9851243), wk = 0.0052083 k( 63) = ( 0.1666667 0.4040162 -0.2702708), wk = 0.0052083 k( 64) = ( 0.1666667 0.4040162 -0.0909287), wk = 0.0052083 k( 65) = ( 0.1666667 0.4040162 0.0884135), wk = 0.0052083 k( 66) = ( 0.1666667 0.4040162 0.2677557), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4806684 -0.4263969), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4806684 -0.2470547), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4806684 -0.0677126), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4806684 0.1116296), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4806684 -1.1437656), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4806684 -0.9644234), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4806684 -0.7850812), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4806684 -0.6057391), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3542849 -0.3016119), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3542849 -0.1222698), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3542849 0.0570724), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3542849 0.2364146), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3542849 -1.0189806), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3542849 -0.8396384), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3542849 -0.6602963), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3542849 -0.4809541), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2279014 -0.1768270), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2279014 0.0025152), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2279014 0.1818574), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2279014 0.3611995), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2279014 -0.8941957), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2279014 -0.7148535), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2279014 -0.5355113), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2279014 -0.3561691), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1015179 -0.0520420), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1015179 0.1273002), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1015179 0.3066423), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1015179 0.4859845), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1015179 -0.7694107), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1015179 -0.5900685), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1015179 -0.4107264), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1015179 -0.2313842), wk = 0.0052083 k( 99) = ( 0.3333333 0.0497313 0.1454859), wk = 0.0052083 k( 100) = ( 0.3333333 0.0497313 0.3248281), wk = 0.0052083 k( 101) = ( 0.3333333 0.0497313 0.5041702), wk = 0.0052083 k( 102) = ( 0.3333333 0.0497313 0.6835124), wk = 0.0052083 k( 103) = ( 0.3333333 0.0497313 -0.5718828), wk = 0.0052083 k( 104) = ( 0.3333333 0.0497313 -0.3925406), wk = 0.0052083 k( 105) = ( 0.3333333 0.0497313 -0.2131984), wk = 0.0052083 k( 106) = ( 0.3333333 0.0497313 -0.0338563), wk = 0.0052083 k( 107) = ( 0.3333333 0.1761148 0.2702708), wk = 0.0052083 k( 108) = ( 0.3333333 0.1761148 0.4496130), wk = 0.0052083 k( 109) = ( 0.3333333 0.1761148 0.6289552), wk = 0.0052083 k( 110) = ( 0.3333333 0.1761148 0.8082974), wk = 0.0052083 k( 111) = ( 0.3333333 0.1761148 -0.4470978), wk = 0.0052083 k( 112) = ( 0.3333333 0.1761148 -0.2677557), wk = 0.0052083 k( 113) = ( 0.3333333 0.1761148 -0.0884135), wk = 0.0052083 k( 114) = ( 0.3333333 0.1761148 0.0909287), wk = 0.0052083 k( 115) = ( 0.3333333 0.3024983 0.3950558), wk = 0.0052083 k( 116) = ( 0.3333333 0.3024983 0.5743980), wk = 0.0052083 k( 117) = ( 0.3333333 0.3024983 0.7537401), wk = 0.0052083 k( 118) = ( 0.3333333 0.3024983 0.9330823), wk = 0.0052083 k( 119) = ( 0.3333333 0.3024983 -0.3223129), wk = 0.0052083 k( 120) = ( 0.3333333 0.3024983 -0.1429707), wk = 0.0052083 k( 121) = ( 0.3333333 0.3024983 0.0363715), wk = 0.0052083 k( 122) = ( 0.3333333 0.3024983 0.2157136), wk = 0.0052083 k( 123) = ( 0.3333333 0.4288818 0.5198408), wk = 0.0052083 k( 124) = ( 0.3333333 0.4288818 0.6991829), wk = 0.0052083 k( 125) = ( 0.3333333 0.4288818 0.8785251), wk = 0.0052083 k( 126) = ( 0.3333333 0.4288818 1.0578673), wk = 0.0052083 k( 127) = ( 0.3333333 0.4288818 -0.1975279), wk = 0.0052083 k( 128) = ( 0.3333333 0.4288818 -0.0181857), wk = 0.0052083 k( 129) = ( 0.3333333 0.4288818 0.1611564), wk = 0.0052083 k( 130) = ( 0.3333333 0.4288818 0.3404986), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4558028 -0.3536540), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4558028 -0.1743118), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4558028 0.0050304), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4558028 0.1843726), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4558028 -1.0710226), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4558028 -0.8916805), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4558028 -0.7123383), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4558028 -0.5329961), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3294193 -0.2288690), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3294193 -0.0495268), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3294193 0.1298153), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3294193 0.3091575), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3294193 -0.9462377), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3294193 -0.7668955), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3294193 -0.5875533), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3294193 -0.4082112), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2030357 -0.1040840), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2030357 0.0752581), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2030357 0.2546003), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2030357 0.4339425), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2030357 -0.8214527), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2030357 -0.6421105), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2030357 -0.4627684), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2030357 -0.2834262), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0766522 0.0207009), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0766522 0.2000431), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0766522 0.3793853), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0766522 0.5587274), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0766522 -0.6966677), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0766522 -0.5173256), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0766522 -0.3379834), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0766522 -0.1586412), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0745969 -0.2182288), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0745969 -0.0388867), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0745969 0.1404555), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0745969 0.3197977), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0745969 -0.9355975), wk = 0.0026042 k( 168) = ( -0.5000000 0.0517866 -0.0934439), wk = 0.0052083 k( 169) = ( -0.5000000 0.0517866 0.0858983), wk = 0.0052083 k( 170) = ( -0.5000000 0.0517866 0.2652405), wk = 0.0052083 k( 171) = ( -0.5000000 0.0517866 0.4445826), wk = 0.0052083 k( 172) = ( -0.5000000 0.0517866 -0.8108125), wk = 0.0052083 k( 173) = ( -0.5000000 0.0517866 -0.6314704), wk = 0.0052083 k( 174) = ( -0.5000000 0.0517866 -0.4521282), wk = 0.0052083 k( 175) = ( -0.5000000 0.0517866 -0.2727860), wk = 0.0052083 k( 176) = ( -0.5000000 0.1781701 0.0313411), wk = 0.0052083 k( 177) = ( -0.5000000 0.1781701 0.2106833), wk = 0.0052083 k( 178) = ( -0.5000000 0.1781701 0.3900254), wk = 0.0052083 k( 179) = ( -0.5000000 0.1781701 0.5693676), wk = 0.0052083 k( 180) = ( -0.5000000 0.1781701 -0.6860276), wk = 0.0052083 k( 181) = ( -0.5000000 0.1781701 -0.5066854), wk = 0.0052083 k( 182) = ( -0.5000000 0.1781701 -0.3273432), wk = 0.0052083 k( 183) = ( -0.5000000 0.1781701 -0.1480011), wk = 0.0052083 k( 184) = ( -0.5000000 0.3045536 0.1561260), wk = 0.0052083 k( 185) = ( -0.5000000 0.3045536 0.3354682), wk = 0.0052083 k( 186) = ( -0.5000000 0.3045536 0.5148104), wk = 0.0052083 k( 187) = ( -0.5000000 0.3045536 0.6941526), wk = 0.0052083 k( 188) = ( -0.5000000 0.3045536 -0.5612426), wk = 0.0052083 k( 189) = ( -0.5000000 0.3045536 -0.3819005), wk = 0.0052083 k( 190) = ( -0.5000000 0.3045536 -0.2025583), wk = 0.0052083 k( 191) = ( -0.5000000 0.3045536 -0.0232161), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5801310 -0.7173687), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5801310 -0.5380265), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5801310 -0.3586843), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5801310 -0.1793422), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5801310 -1.4347373), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0052083 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0052083 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0052083 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0052083 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0052083 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0052083 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0052083 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0052083 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0052083 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0052083 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0052083 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0052083 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0052083 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0052083 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0052083 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0052083 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0052083 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0052083 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 35) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0052083 k( 36) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0052083 k( 37) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0052083 k( 38) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0052083 k( 39) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0052083 k( 40) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0052083 k( 41) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0052083 k( 42) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0052083 k( 43) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0052083 k( 44) = ( 0.1666667 0.1250000 0.1250000), wk = 0.0052083 k( 45) = ( 0.1666667 0.1250000 0.2500000), wk = 0.0052083 k( 46) = ( 0.1666667 0.1250000 0.3750000), wk = 0.0052083 k( 47) = ( 0.1666667 0.1250000 -0.5000000), wk = 0.0052083 k( 48) = ( 0.1666667 0.1250000 -0.3750000), wk = 0.0052083 k( 49) = ( 0.1666667 0.1250000 -0.2500000), wk = 0.0052083 k( 50) = ( 0.1666667 0.1250000 -0.1250000), wk = 0.0052083 k( 51) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0052083 k( 52) = ( 0.1666667 0.2500000 0.1250000), wk = 0.0052083 k( 53) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0052083 k( 54) = ( 0.1666667 0.2500000 0.3750000), wk = 0.0052083 k( 55) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0052083 k( 56) = ( 0.1666667 0.2500000 -0.3750000), wk = 0.0052083 k( 57) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0052083 k( 58) = ( 0.1666667 0.2500000 -0.1250000), wk = 0.0052083 k( 59) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0052083 k( 60) = ( 0.1666667 0.3750000 0.1250000), wk = 0.0052083 k( 61) = ( 0.1666667 0.3750000 0.2500000), wk = 0.0052083 k( 62) = ( 0.1666667 0.3750000 0.3750000), wk = 0.0052083 k( 63) = ( 0.1666667 0.3750000 -0.5000000), wk = 0.0052083 k( 64) = ( 0.1666667 0.3750000 -0.3750000), wk = 0.0052083 k( 65) = ( 0.1666667 0.3750000 -0.2500000), wk = 0.0052083 k( 66) = ( 0.1666667 0.3750000 -0.1250000), wk = 0.0052083 k( 67) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0052083 k( 69) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0052083 k( 70) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0052083 k( 71) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0052083 k( 72) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0052083 k( 73) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0052083 k( 74) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3750000 0.1250000), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3750000 0.2500000), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3750000 0.3750000), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3750000 -0.5000000), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3750000 -0.3750000), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3750000 -0.2500000), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3750000 -0.1250000), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2500000 0.1250000), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2500000 0.3750000), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2500000 -0.3750000), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2500000 -0.1250000), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1250000 0.1250000), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1250000 0.2500000), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1250000 0.3750000), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1250000 -0.5000000), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1250000 -0.3750000), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1250000 -0.2500000), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1250000 -0.1250000), wk = 0.0052083 k( 99) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0052083 k( 100) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0052083 k( 101) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0052083 k( 102) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0052083 k( 103) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0052083 k( 104) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0052083 k( 105) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0052083 k( 106) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0052083 k( 107) = ( 0.3333333 0.1250000 -0.0000000), wk = 0.0052083 k( 108) = ( 0.3333333 0.1250000 0.1250000), wk = 0.0052083 k( 109) = ( 0.3333333 0.1250000 0.2500000), wk = 0.0052083 k( 110) = ( 0.3333333 0.1250000 0.3750000), wk = 0.0052083 k( 111) = ( 0.3333333 0.1250000 -0.5000000), wk = 0.0052083 k( 112) = ( 0.3333333 0.1250000 -0.3750000), wk = 0.0052083 k( 113) = ( 0.3333333 0.1250000 -0.2500000), wk = 0.0052083 k( 114) = ( 0.3333333 0.1250000 -0.1250000), wk = 0.0052083 k( 115) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0052083 k( 116) = ( 0.3333333 0.2500000 0.1250000), wk = 0.0052083 k( 117) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0052083 k( 118) = ( 0.3333333 0.2500000 0.3750000), wk = 0.0052083 k( 119) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0052083 k( 120) = ( 0.3333333 0.2500000 -0.3750000), wk = 0.0052083 k( 121) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0052083 k( 122) = ( 0.3333333 0.2500000 -0.1250000), wk = 0.0052083 k( 123) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0052083 k( 124) = ( 0.3333333 0.3750000 0.1250000), wk = 0.0052083 k( 125) = ( 0.3333333 0.3750000 0.2500000), wk = 0.0052083 k( 126) = ( 0.3333333 0.3750000 0.3750000), wk = 0.0052083 k( 127) = ( 0.3333333 0.3750000 -0.5000000), wk = 0.0052083 k( 128) = ( 0.3333333 0.3750000 -0.3750000), wk = 0.0052083 k( 129) = ( 0.3333333 0.3750000 -0.2500000), wk = 0.0052083 k( 130) = ( 0.3333333 0.3750000 -0.1250000), wk = 0.0052083 k( 131) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0052083 k( 132) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0052083 k( 133) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0052083 k( 134) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0052083 k( 135) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0052083 k( 136) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0052083 k( 137) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0052083 k( 138) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3750000 0.1250000), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3750000 0.2500000), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3750000 0.3750000), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3750000 -0.5000000), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3750000 -0.3750000), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3750000 -0.2500000), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3750000 -0.1250000), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2500000 0.1250000), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2500000 0.3750000), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2500000 -0.3750000), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2500000 -0.1250000), wk = 0.0052083 k( 155) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0052083 k( 156) = ( 0.3333333 -0.1250000 0.1250000), wk = 0.0052083 k( 157) = ( 0.3333333 -0.1250000 0.2500000), wk = 0.0052083 k( 158) = ( 0.3333333 -0.1250000 0.3750000), wk = 0.0052083 k( 159) = ( 0.3333333 -0.1250000 -0.5000000), wk = 0.0052083 k( 160) = ( 0.3333333 -0.1250000 -0.3750000), wk = 0.0052083 k( 161) = ( 0.3333333 -0.1250000 -0.2500000), wk = 0.0052083 k( 162) = ( 0.3333333 -0.1250000 -0.1250000), wk = 0.0052083 k( 163) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0026042 k( 164) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0052083 k( 165) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0052083 k( 166) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0052083 k( 167) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0026042 k( 168) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0052083 k( 169) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0052083 k( 170) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0052083 k( 171) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0052083 k( 172) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 173) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0052083 k( 174) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0052083 k( 175) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0052083 k( 176) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0052083 k( 177) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0052083 k( 178) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0052083 k( 179) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0052083 k( 180) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 181) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0052083 k( 182) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0052083 k( 183) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0052083 k( 184) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0052083 k( 185) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0052083 k( 186) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0052083 k( 187) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0052083 k( 188) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 189) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0052083 k( 190) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0052083 k( 191) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 35425 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26645 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 34) NL pseudopotentials 0.06 Mb ( 74, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 738) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 148, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 68.5 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 103.4 secs total energy = -182.51638599 Ry Harris-Foulkes estimate = -182.68232302 Ry estimated scf accuracy < 0.43617646 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 1.5 total cpu time spent up to now is 121.2 secs total energy = -182.52496008 Ry Harris-Foulkes estimate = -182.55543570 Ry estimated scf accuracy < 0.07799498 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 3.4 total cpu time spent up to now is 148.7 secs total energy = -182.55073600 Ry Harris-Foulkes estimate = -182.56931135 Ry estimated scf accuracy < 0.03755091 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 173.5 secs total energy = -182.55583598 Ry Harris-Foulkes estimate = -182.56609687 Ry estimated scf accuracy < 0.02132488 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 3.5 total cpu time spent up to now is 195.0 secs total energy = -182.56072649 Ry Harris-Foulkes estimate = -182.56141554 Ry estimated scf accuracy < 0.00248799 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 3.5 total cpu time spent up to now is 218.5 secs total energy = -182.56125372 Ry Harris-Foulkes estimate = -182.56145551 Ry estimated scf accuracy < 0.00055642 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 3.6 total cpu time spent up to now is 242.0 secs total energy = -182.56140271 Ry Harris-Foulkes estimate = -182.56140032 Ry estimated scf accuracy < 0.00001266 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 3.9 total cpu time spent up to now is 269.4 secs total energy = -182.56141664 Ry Harris-Foulkes estimate = -182.56141833 Ry estimated scf accuracy < 0.00000787 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 286.2 secs total energy = -182.56141601 Ry Harris-Foulkes estimate = -182.56141695 Ry estimated scf accuracy < 0.00000283 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 311.1 secs total energy = -182.56141698 Ry Harris-Foulkes estimate = -182.56141705 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-10, avg # of iterations = 1.6 total cpu time spent up to now is 328.8 secs total energy = -182.56141701 Ry Harris-Foulkes estimate = -182.56141700 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 3.0 total cpu time spent up to now is 355.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3325 PWs) bands (ev): -47.5064 -47.5064 -22.5563 -22.5563 -19.5582 -19.5582 -19.3909 -19.3909 -19.3627 -19.3627 -17.7406 -17.7406 -7.6212 -7.6212 -4.6842 -4.6842 -4.2751 -4.2751 -4.0911 -4.0911 -0.0190 -0.0190 0.8136 0.8136 1.6315 1.6315 5.1287 5.1287 8.1363 8.1363 12.8424 12.8424 14.1791 14.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1793 ( 3341 PWs) bands (ev): -47.5062 -47.5062 -22.5474 -22.5473 -19.5577 -19.5552 -19.3888 -19.3871 -19.3669 -19.3628 -17.7562 -17.7558 -7.5974 -7.5973 -4.7717 -4.7676 -4.2938 -4.2841 -4.0707 -4.0594 -0.0706 -0.0704 0.7634 0.7662 1.7180 1.7230 5.0648 5.0659 8.4310 8.4331 12.8774 12.8819 13.9969 13.9993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3587 ( 3338 PWs) bands (ev): -47.5056 -47.5056 -22.5229 -22.5227 -19.5620 -19.5559 -19.3918 -19.3899 -19.3719 -19.3653 -17.7769 -17.7764 -7.5539 -7.5539 -4.8815 -4.8771 -4.4161 -4.4144 -3.9983 -3.9912 -0.2236 -0.2229 0.7088 0.7119 1.9023 1.9084 4.9547 4.9559 9.1997 9.2027 12.8577 12.8648 13.6322 13.6354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5380 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.4940 -22.4939 -19.5753 -19.5689 -19.4104 -19.4061 -19.3723 -19.3685 -17.7738 -17.7733 -7.5309 -7.5308 -4.9425 -4.9395 -4.5044 -4.5026 -3.9967 -3.9927 -0.4144 -0.4133 0.7235 0.7258 2.0656 2.0697 4.8919 4.8927 10.1777 10.1804 12.6465 12.6498 12.8382 12.8397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7174 ( 3346 PWs) bands (ev): -47.5048 -47.5048 -22.4807 -22.4807 -19.5818 -19.5818 -19.4182 -19.4182 -19.3714 -19.3714 -17.7655 -17.7655 -7.5272 -7.5272 -4.9657 -4.9657 -4.5142 -4.5142 -4.0170 -4.0170 -0.5018 -0.5018 0.7458 0.7458 2.1313 2.1313 4.8775 4.8775 10.8082 10.8082 12.2151 12.2151 12.6206 12.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.1248 ( 3349 PWs) bands (ev): -47.5062 -47.5062 -22.5481 -22.5480 -19.5589 -19.5570 -19.3912 -19.3899 -19.3651 -19.3619 -17.7486 -17.7486 -7.6346 -7.6345 -4.6563 -4.6563 -4.3724 -4.3620 -4.0954 -4.0841 -0.0670 -0.0665 0.8514 0.8521 1.7042 1.7052 5.0570 5.0581 8.3762 8.3777 12.6511 12.6517 14.4218 14.4223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.3041 ( 3346 PWs) bands (ev): -47.5056 -47.5056 -22.5287 -22.5286 -19.5597 -19.5553 -19.3904 -19.3885 -19.3690 -19.3636 -17.7666 -17.7664 -7.6077 -7.6076 -4.7480 -4.7433 -4.4800 -4.4758 -4.0530 -4.0439 -0.2041 -0.2035 0.8503 0.8522 1.8450 1.8486 4.8956 4.8971 9.0240 9.0263 12.6501 12.6535 14.0517 14.0566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.4835 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.5020 -22.5019 -19.5685 -19.5620 -19.4025 -19.3981 -19.3702 -19.3663 -17.7755 -17.7751 -7.5734 -7.5733 -4.8967 -4.8925 -4.5145 -4.5129 -4.0209 -4.0154 -0.3668 -0.3661 0.8279 0.8290 2.0079 2.0109 4.8183 4.8201 9.9724 9.9749 12.5497 12.5538 13.1214 13.1239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.6628 ( 3335 PWs) bands (ev): -47.5048 -47.5048 -22.4835 -22.4834 -19.5799 -19.5757 -19.4170 -19.4121 -19.3706 -19.3693 -17.7700 -17.7695 -7.5537 -7.5535 -4.9553 -4.9533 -4.5121 -4.5104 -4.0290 -4.0265 -0.4667 -0.4654 0.7951 0.7964 2.1151 2.1155 4.8534 4.8552 10.8031 10.8049 12.2101 12.2130 12.5350 12.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.5926 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.4883 -22.4882 -19.5789 -19.5726 -19.4155 -19.4095 -19.3718 -19.3679 -17.7770 -17.7763 -7.5401 -7.5400 -4.9403 -4.9382 -4.5072 -4.5038 -4.0017 -3.9986 -0.4135 -0.4111 0.7140 0.7177 2.1153 2.1196 4.9481 4.9498 10.4624 10.4650 12.2858 12.2879 12.6351 12.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.4132 ( 3334 PWs) bands (ev): -47.5055 -47.5055 -22.5136 -22.5134 -19.5650 -19.5571 -19.3968 -19.3924 -19.3716 -19.3651 -17.7927 -17.7920 -7.5382 -7.5381 -4.9378 -4.9342 -4.4115 -4.4096 -3.9596 -3.9544 -0.2280 -0.2253 0.6263 0.6310 1.9993 2.0063 5.0539 5.0553 9.5084 9.5117 12.4504 12.4557 13.1002 13.1020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.2339 ( 3340 PWs) bands (ev): -47.5061 -47.5061 -22.5402 -22.5401 -19.5557 -19.5521 -19.3853 -19.3830 -19.3679 -19.3624 -17.7840 -17.7835 -7.5697 -7.5696 -4.9037 -4.8995 -4.2405 -4.2368 -4.0017 -3.9944 -0.0506 -0.0496 0.6358 0.6398 1.8223 1.8296 5.1457 5.1467 8.6795 8.6824 12.5735 12.5797 13.4646 13.4688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.0546 ( 3344 PWs) bands (ev): -47.5064 -47.5064 -22.5528 -22.5527 -19.5568 -19.5563 -19.3893 -19.3885 -19.3624 -19.3622 -17.7559 -17.7555 -7.6183 -7.6182 -4.7758 -4.7719 -4.1727 -4.1679 -4.1100 -4.1098 -0.0005 -0.0005 0.7569 0.7598 1.6911 1.6961 5.1674 5.1674 8.2483 8.2498 12.6490 12.6527 13.8053 13.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528 0.2496 ( 3343 PWs) bands (ev): -47.5056 -47.5056 -22.5279 -22.5278 -19.5588 -19.5560 -19.3913 -19.3903 -19.3649 -19.3611 -17.7679 -17.7679 -7.6646 -7.6645 -4.5913 -4.5900 -4.5832 -4.5768 -4.0950 -4.0862 -0.1847 -0.1841 0.9569 0.9578 1.8697 1.8709 4.9172 4.9185 9.0341 9.0360 12.2542 12.2556 14.1546 14.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528 0.4289 ( 3344 PWs) bands (ev): -47.5051 -47.5051 -22.5075 -22.5074 -19.5619 -19.5570 -19.3955 -19.3919 -19.3659 -19.3623 -17.7812 -17.7809 -7.6408 -7.6407 -4.8191 -4.8141 -4.5375 -4.5352 -4.0619 -4.0560 -0.3226 -0.3217 0.9767 0.9777 1.9900 1.9914 4.7882 4.7899 9.8706 9.8723 12.1087 12.1113 13.3901 13.3930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528 0.6083 ( 3327 PWs) bands (ev): -47.5048 -47.5048 -22.4899 -22.4898 -19.5718 -19.5659 -19.4092 -19.4021 -19.3673 -19.3649 -17.7806 -17.7800 -7.6164 -7.6162 -4.9177 -4.9147 -4.5201 -4.5172 -4.0496 -4.0457 -0.4002 -0.3986 0.9254 0.9271 2.0867 2.0873 4.8130 4.8156 10.7669 10.7689 11.7948 11.7966 12.7778 12.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528 0.7876 ( 3338 PWs) bands (ev): -47.5050 -47.5050 -22.4882 -22.4881 -19.5771 -19.5702 -19.4150 -19.4068 -19.3690 -19.3652 -17.7834 -17.7825 -7.5937 -7.5934 -4.9062 -4.9036 -4.5136 -4.5093 -4.0263 -4.0236 -0.3607 -0.3579 0.8020 0.8058 2.1232 2.1270 4.9537 4.9567 10.8180 10.8207 11.5678 11.5690 12.7048 12.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528-0.4678 ( 3325 PWs) bands (ev): -47.5055 -47.5055 -22.5064 -22.5062 -19.5671 -19.5581 -19.4015 -19.3944 -19.3689 -19.3630 -17.8050 -17.8039 -7.5695 -7.5693 -4.9234 -4.9205 -4.4311 -4.4269 -3.9604 -3.9567 -0.1988 -0.1949 0.6436 0.6488 2.0718 2.0778 5.1277 5.1301 9.9292 9.9323 11.5068 11.5088 13.1052 13.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528-0.2885 ( 3339 PWs) bands (ev): -47.5060 -47.5060 -22.5306 -22.5305 -19.5542 -19.5490 -19.3834 -19.3802 -19.3667 -19.3603 -17.8161 -17.8155 -7.5701 -7.5700 -4.9621 -4.9589 -4.2622 -4.2610 -3.9328 -3.9283 -0.0170 -0.0142 0.5648 0.5693 1.9441 1.9509 5.2521 5.2534 9.0799 9.0830 11.5837 11.5857 13.3045 13.3058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528-0.1091 ( 3334 PWs) bands (ev): -47.5063 -47.5063 -22.5440 -22.5440 -19.5527 -19.5519 -19.3843 -19.3832 -19.3610 -19.3606 -17.7928 -17.7922 -7.6125 -7.6123 -4.8957 -4.8921 -4.1557 -4.1556 -4.0189 -4.0143 0.0429 0.0429 0.6552 0.6583 1.8209 1.8269 5.2636 5.2636 8.5680 8.5704 11.9052 11.9077 13.4070 13.4105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2528 0.0702 ( 3343 PWs) bands (ev): -47.5061 -47.5061 -22.5418 -22.5418 -19.5585 -19.5562 -19.3917 -19.3898 -19.3630 -19.3600 -17.7659 -17.7655 -7.6583 -7.6582 -4.7328 -4.7294 -4.2996 -4.2922 -4.0915 -4.0822 -0.0393 -0.0392 0.8359 0.8377 1.7908 1.7942 5.1271 5.1282 8.5486 8.5506 12.2221 12.2246 13.7515 13.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792 0.3744 ( 3338 PWs) bands (ev): -47.5050 -47.5050 -22.5074 -22.5074 -19.5585 -19.5564 -19.3924 -19.3924 -19.3615 -19.3595 -17.7874 -17.7874 -7.6918 -7.6917 -4.7849 -4.7814 -4.5253 -4.5253 -4.0991 -4.0948 -0.3020 -0.3017 1.0781 1.0787 2.0189 2.0197 4.8200 4.8207 9.9448 9.9462 11.6979 11.6993 13.4039 13.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792 0.5537 ( 3334 PWs) bands (ev): -47.5048 -47.5048 -22.4963 -22.4962 -19.5629 -19.5587 -19.3994 -19.3942 -19.3624 -19.3604 -17.7912 -17.7908 -7.6775 -7.6773 -4.8771 -4.8746 -4.5176 -4.5144 -4.0796 -4.0764 -0.3598 -0.3588 1.0692 1.0704 2.0750 2.0755 4.7938 4.7958 10.7402 10.7414 11.2863 11.2882 13.0603 13.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3792 0.7330 ( 3329 PWs) bands (ev): -47.5050 -47.5050 -22.4938 -22.4937 -19.5701 -19.5638 -19.4086 -19.4003 -19.3648 -19.3618 -17.7891 -17.7883 -7.6585 -7.6582 -4.8500 -4.8469 -4.5317 -4.5268 -4.0514 -4.0489 -0.3115 -0.3095 0.9469 0.9495 2.0978 2.1002 4.9261 4.9292 10.7860 10.7877 11.2236 11.2258 12.9541 12.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792 0.9124 ( 3330 PWs) bands (ev): -47.5054 -47.5054 -22.5055 -22.5054 -19.5668 -19.5584 -19.4030 -19.3951 -19.3653 -19.3606 -17.8065 -17.8054 -7.6262 -7.6260 -4.8676 -4.8645 -4.4535 -4.4485 -3.9862 -3.9844 -0.1610 -0.1577 0.7460 0.7500 2.0807 2.0846 5.1406 5.1437 10.2643 10.2663 10.8482 10.8499 13.2687 13.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792-0.3430 ( 3328 PWs) bands (ev): -47.5059 -47.5059 -22.5242 -22.5242 -19.5540 -19.5477 -19.3846 -19.3804 -19.3637 -19.3578 -17.8336 -17.8329 -7.5967 -7.5966 -4.9559 -4.9541 -4.2894 -4.2869 -3.9168 -3.9146 0.0140 0.0172 0.5795 0.5835 2.0181 2.0225 5.3210 5.3228 9.5797 9.5819 10.6221 10.6231 13.4058 13.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792-0.1637 ( 3332 PWs) bands (ev): -47.5062 -47.5062 -22.5352 -22.5352 -19.5484 -19.5479 -19.3789 -19.3783 -19.3589 -19.3585 -17.8301 -17.8297 -7.6084 -7.6084 -4.9602 -4.9582 -4.1993 -4.1993 -3.9260 -3.9232 0.0842 0.0842 0.5818 0.5835 1.9427 1.9465 5.3637 5.3638 9.0550 9.0573 10.8844 10.8845 13.3817 13.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792 0.0157 ( 3335 PWs) bands (ev): -47.5060 -47.5060 -22.5322 -22.5322 -19.5571 -19.5530 -19.3904 -19.3869 -19.3615 -19.3580 -17.7979 -17.7972 -7.6567 -7.6565 -4.8408 -4.8381 -4.2778 -4.2766 -4.0140 -4.0101 -0.0031 -0.0020 0.7569 0.7582 1.9122 1.9149 5.2339 5.2353 8.9442 8.9464 11.4631 11.4646 13.3573 13.3624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3792 0.1950 ( 3332 PWs) bands (ev): -47.5055 -47.5055 -22.5207 -22.5207 -19.5604 -19.5571 -19.3956 -19.3924 -19.3623 -19.3595 -17.7803 -17.7799 -7.6915 -7.6913 -4.6949 -4.6908 -4.4921 -4.4894 -4.0845 -4.0791 -0.1646 -0.1642 0.9646 0.9648 1.9487 1.9503 5.0028 5.0043 9.2772 9.2792 11.8446 11.8465 13.6180 13.6231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.4991 ( 3338 PWs) bands (ev): -47.5048 -47.5048 -22.4989 -22.4989 -19.5577 -19.5577 -19.3932 -19.3932 -19.3591 -19.3591 -17.7956 -17.7956 -7.7023 -7.7023 -4.8643 -4.8643 -4.4991 -4.4991 -4.1011 -4.1011 -0.3497 -0.3497 1.1326 1.1326 2.0759 2.0759 4.7924 4.7924 10.7712 10.7712 11.0358 11.0358 13.1088 13.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.3198 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.5018 -22.5017 -19.5621 -19.5585 -19.3993 -19.3943 -19.3611 -19.3595 -17.7908 -17.7903 -7.6985 -7.6983 -4.8024 -4.7996 -4.5279 -4.5239 -4.0866 -4.0839 -0.2963 -0.2955 1.0647 1.0657 2.0612 2.0621 4.8785 4.8804 10.2554 10.2569 11.4343 11.4358 13.3108 13.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-0.1405 ( 3324 PWs) bands (ev): -47.5055 -47.5055 -22.5114 -22.5114 -19.5640 -19.5578 -19.4006 -19.3941 -19.3625 -19.3591 -17.7963 -17.7954 -7.6755 -7.6753 -4.7885 -4.7848 -4.4712 -4.4666 -4.0290 -4.0266 -0.1504 -0.1487 0.8777 0.8795 2.0306 2.0320 5.0934 5.0960 9.7519 9.7538 11.3059 11.3077 13.3225 13.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055 0.0389 ( 3329 PWs) bands (ev): -47.5059 -47.5059 -22.5249 -22.5249 -19.5552 -19.5494 -19.3876 -19.3832 -19.3616 -19.3570 -17.8261 -17.8252 -7.6319 -7.6318 -4.9135 -4.9120 -4.2938 -4.2914 -3.9445 -3.9432 0.0203 0.0226 0.6577 0.6600 2.0048 2.0057 5.3136 5.3155 9.5031 9.5049 10.6207 10.6220 13.4197 13.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5055-1.2165 ( 3326 PWs) bands (ev): -47.5061 -47.5061 -22.5316 -22.5316 -19.5464 -19.5464 -19.3765 -19.3765 -19.3576 -19.3576 -17.8455 -17.8455 -7.6073 -7.6073 -4.9768 -4.9768 -4.2171 -4.2171 -3.8977 -3.8977 0.1007 0.1007 0.5574 0.5574 1.9949 1.9949 5.4064 5.4064 9.4898 9.4898 10.2327 10.2327 13.4529 13.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249 0.0727 ( 3346 PWs) bands (ev): -47.5063 -47.5063 -22.5502 -22.5502 -19.5557 -19.5550 -19.3879 -19.3870 -19.3620 -19.3618 -17.7667 -17.7662 -7.6164 -7.6163 -4.8201 -4.8161 -4.1273 -4.1254 -4.1142 -4.1112 0.0124 0.0125 0.7231 0.7263 1.7310 1.7367 5.1951 5.1952 8.3335 8.3354 12.4681 12.4721 13.6341 13.6383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249 0.2521 ( 3340 PWs) bands (ev): -47.5061 -47.5061 -22.5370 -22.5368 -19.5551 -19.5509 -19.3843 -19.3818 -19.3678 -19.3619 -17.7952 -17.7947 -7.5663 -7.5662 -4.9320 -4.9280 -4.2435 -4.2416 -3.9740 -3.9678 -0.0403 -0.0387 0.6030 0.6071 1.8645 1.8719 5.1815 5.1825 8.7977 8.8007 12.2820 12.2866 13.3632 13.3660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249 0.4314 ( 3334 PWs) bands (ev): -47.5055 -47.5055 -22.5107 -22.5106 -19.5659 -19.5575 -19.3986 -19.3932 -19.3710 -19.3645 -17.7976 -17.7968 -7.5440 -7.5438 -4.9394 -4.9361 -4.4172 -4.4144 -3.9555 -3.9508 -0.2218 -0.2185 0.6208 0.6258 2.0289 2.0357 5.0840 5.0858 9.6367 9.6400 12.1476 12.1512 13.0637 13.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249 0.6108 ( 3336 PWs) bands (ev): -47.5050 -47.5050 -22.4876 -22.4875 -19.5790 -19.5725 -19.4161 -19.4092 -19.3711 -19.3672 -17.7790 -17.7782 -7.5543 -7.5542 -4.9320 -4.9299 -4.5081 -4.5042 -4.0093 -4.0063 -0.3994 -0.3967 0.7335 0.7374 2.1229 2.1272 4.9553 4.9575 10.5764 10.5790 12.0586 12.0605 12.6391 12.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249-0.6446 ( 3329 PWs) bands (ev): -47.5048 -47.5048 -22.4854 -22.4852 -19.5776 -19.5726 -19.4150 -19.4089 -19.3697 -19.3680 -17.7731 -17.7725 -7.5722 -7.5720 -4.9456 -4.9432 -4.5131 -4.5110 -4.0355 -4.0324 -0.4444 -0.4429 0.8318 0.8333 2.1052 2.1057 4.8392 4.8415 10.7948 10.7969 12.1191 12.1211 12.5713 12.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249-0.4653 ( 3336 PWs) bands (ev): -47.5051 -47.5051 -22.5043 -22.5042 -19.5661 -19.5600 -19.3999 -19.3955 -19.3690 -19.3651 -17.7771 -17.7767 -7.5952 -7.5950 -4.8713 -4.8667 -4.5231 -4.5211 -4.0331 -4.0273 -0.3496 -0.3488 0.8766 0.8776 1.9960 1.9984 4.8012 4.8031 9.9239 9.9261 12.4177 12.4213 13.2339 13.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249-0.2859 ( 3347 PWs) bands (ev): -47.5056 -47.5056 -22.5293 -22.5291 -19.5592 -19.5553 -19.3905 -19.3888 -19.3677 -19.3628 -17.7657 -17.7655 -7.6282 -7.6282 -4.6934 -4.6888 -4.5132 -4.5086 -4.0698 -4.0605 -0.1975 -0.1968 0.8945 0.8959 1.8440 1.8465 4.8934 4.8949 9.0037 9.0058 12.5219 12.5243 14.1273 14.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0249-0.1066 ( 3346 PWs) bands (ev): -47.5062 -47.5062 -22.5466 -22.5466 -19.5589 -19.5570 -19.3916 -19.3902 -19.3644 -19.3613 -17.7518 -17.7517 -7.6449 -7.6448 -4.6652 -4.6632 -4.3584 -4.3483 -4.0999 -4.0888 -0.0600 -0.0596 0.8568 0.8579 1.7244 1.7262 5.0729 5.0740 8.4077 8.4093 12.5331 12.5344 14.2799 14.2836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512 0.1975 ( 3339 PWs) bands (ev): -47.5061 -47.5061 -22.5387 -22.5387 -19.5581 -19.5553 -19.3915 -19.3890 -19.3624 -19.3593 -17.7758 -17.7753 -7.6607 -7.6606 -4.7718 -4.7684 -4.2815 -4.2766 -4.0718 -4.0645 -0.0272 -0.0269 0.8141 0.8158 1.8310 1.8346 5.1617 5.1628 8.6571 8.6592 12.0079 12.0104 13.5463 13.5519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512 0.3769 ( 3334 PWs) bands (ev): -47.5055 -47.5055 -22.5178 -22.5178 -19.5624 -19.5559 -19.3968 -19.3908 -19.3663 -19.3610 -17.7891 -17.7883 -7.5908 -7.5907 -4.8864 -4.8828 -4.4252 -4.4226 -3.9953 -3.9907 -0.1924 -0.1909 0.7383 0.7404 1.9832 1.9872 5.0362 5.0385 9.4578 9.4606 12.0186 12.0224 13.4613 13.4657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512 0.5562 ( 3325 PWs) bands (ev): -47.5050 -47.5050 -22.4941 -22.4940 -19.5763 -19.5678 -19.4146 -19.4047 -19.3671 -19.3636 -17.7770 -17.7760 -7.5498 -7.5495 -4.9659 -4.9628 -4.4888 -4.4844 -4.0161 -4.0129 -0.3690 -0.3669 0.7299 0.7317 2.1050 2.1077 4.9255 4.9289 10.4483 10.4513 12.0986 12.1028 12.8021 12.8036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512 0.7356 ( 3327 PWs) bands (ev): -47.5048 -47.5048 -22.4849 -22.4848 -19.5829 -19.5750 -19.4218 -19.4112 -19.3667 -19.3649 -17.7675 -17.7665 -7.5449 -7.5447 -4.9971 -4.9947 -4.4840 -4.4806 -4.0476 -4.0459 -0.4401 -0.4381 0.7569 0.7577 2.1410 2.1411 4.8709 4.8746 11.0340 11.0374 12.1125 12.1147 12.3392 12.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512-0.5198 ( 3333 PWs) bands (ev): -47.5050 -47.5050 -22.4978 -22.4978 -19.5726 -19.5647 -19.4104 -19.4014 -19.3666 -19.3631 -17.7777 -17.7768 -7.5695 -7.5693 -4.9370 -4.9335 -4.5019 -4.4977 -4.0213 -4.0175 -0.3592 -0.3576 0.7840 0.7850 2.0778 2.0800 4.8937 4.8968 10.2674 10.2702 12.1573 12.1616 13.0122 13.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512-0.3405 ( 3336 PWs) bands (ev): -47.5056 -47.5056 -22.5217 -22.5216 -19.5609 -19.5558 -19.3950 -19.3905 -19.3653 -19.3607 -17.7812 -17.7806 -7.6261 -7.6259 -4.8096 -4.8057 -4.4468 -4.4447 -4.0341 -4.0284 -0.1871 -0.1864 0.8323 0.8336 1.9430 1.9463 4.9944 4.9963 9.2857 9.2883 12.1201 12.1236 13.6565 13.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512-0.1612 ( 3346 PWs) bands (ev): -47.5061 -47.5061 -22.5404 -22.5404 -19.5597 -19.5578 -19.3937 -19.3921 -19.3617 -19.3593 -17.7640 -17.7637 -7.6903 -7.6902 -4.6699 -4.6672 -4.3301 -4.3222 -4.1148 -4.1054 -0.0297 -0.0296 0.8950 0.8960 1.7993 1.8014 5.1372 5.1381 8.5490 8.5506 12.0783 12.0798 13.7100 13.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1512 0.0182 ( 3344 PWs) bands (ev): -47.5063 -47.5063 -22.5466 -22.5466 -19.5607 -19.5600 -19.3949 -19.3942 -19.3593 -19.3592 -17.7568 -17.7566 -7.7083 -7.7083 -4.6432 -4.6416 -4.2479 -4.2461 -4.1414 -4.1413 0.0351 0.0351 0.8963 0.8969 1.7458 1.7469 5.2182 5.2182 8.3071 8.3076 12.0452 12.0458 13.6466 13.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776 0.3223 ( 3330 PWs) bands (ev): -47.5055 -47.5055 -22.5176 -22.5176 -19.5616 -19.5573 -19.3974 -19.3930 -19.3620 -19.3592 -17.7857 -17.7851 -7.6909 -7.6907 -4.7276 -4.7236 -4.4811 -4.4778 -4.0674 -4.0632 -0.1584 -0.1576 0.9445 0.9450 1.9778 1.9790 5.0356 5.0374 9.4117 9.4137 11.6846 11.6866 13.4590 13.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776 0.5017 ( 3328 PWs) bands (ev): -47.5050 -47.5050 -22.4989 -22.4988 -19.5704 -19.5626 -19.4092 -19.3993 -19.3636 -19.3605 -17.7819 -17.7810 -7.6083 -7.6081 -4.9047 -4.9010 -4.5169 -4.5117 -4.0360 -4.0326 -0.3319 -0.3304 0.8557 0.8564 2.0878 2.0886 4.9017 4.9052 10.3699 10.3723 11.7556 11.7589 13.2295 13.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776 0.6810 ( 3329 PWs) bands (ev): -47.5048 -47.5048 -22.4874 -22.4873 -19.5814 -19.5720 -19.4213 -19.4086 -19.3642 -19.3619 -17.7695 -17.7684 -7.5602 -7.5599 -5.0009 -4.9982 -4.4788 -4.4746 -4.0591 -4.0568 -0.4099 -0.4077 0.7786 0.7795 2.1432 2.1435 4.8658 4.8702 11.1974 11.2012 11.7571 11.7602 12.4791 12.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776 0.8603 ( 3331 PWs) bands (ev): -47.5050 -47.5050 -22.4938 -22.4937 -19.5773 -19.5675 -19.4168 -19.4046 -19.3645 -19.3612 -17.7786 -17.7774 -7.5580 -7.5577 -4.9798 -4.9766 -4.4786 -4.4735 -4.0258 -4.0235 -0.3442 -0.3417 0.7299 0.7316 2.1238 2.1250 4.9405 4.9447 10.7148 10.7178 11.6851 11.6887 12.8295 12.8305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776-0.3951 ( 3321 PWs) bands (ev): -47.5055 -47.5055 -22.5132 -22.5132 -19.5636 -19.5562 -19.3998 -19.3920 -19.3638 -19.3591 -17.7980 -17.7970 -7.6083 -7.6081 -4.8919 -4.8886 -4.4352 -4.4310 -3.9875 -3.9845 -0.1710 -0.1688 0.7437 0.7454 2.0348 2.0365 5.0898 5.0928 9.7557 9.7582 11.4389 11.4413 13.5171 13.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776-0.2157 ( 3334 PWs) bands (ev): -47.5060 -47.5060 -22.5304 -22.5304 -19.5595 -19.5552 -19.3937 -19.3902 -19.3605 -19.3578 -17.7931 -17.7925 -7.6981 -7.6979 -4.7745 -4.7720 -4.2940 -4.2926 -4.0501 -4.0463 0.0082 0.0091 0.8369 0.8376 1.9133 1.9146 5.2404 5.2417 8.9326 8.9345 11.3948 11.3960 13.2238 13.2292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776-0.0364 ( 3349 PWs) bands (ev): -47.5062 -47.5062 -22.5365 -22.5365 -19.5638 -19.5616 -19.3986 -19.3966 -19.3582 -19.3577 -17.7729 -17.7725 -7.7685 -7.7684 -4.6290 -4.6272 -4.2065 -4.2043 -4.1843 -4.1842 0.0832 0.0832 0.9554 0.9554 1.8336 1.8341 5.2999 5.2999 8.5312 8.5319 11.5322 11.5328 12.9629 12.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2776 0.1430 ( 3340 PWs) bands (ev): -47.5060 -47.5060 -22.5316 -22.5316 -19.5628 -19.5616 -19.3980 -19.3970 -19.3594 -19.3583 -17.7723 -17.7721 -7.7635 -7.7634 -4.5845 -4.5834 -4.3586 -4.3521 -4.1509 -4.1436 0.0115 0.0118 0.9995 0.9996 1.8646 1.8655 5.2073 5.2078 8.7169 8.7182 11.6353 11.6358 13.0850 13.0870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.4471 ( 3327 PWs) bands (ev): -47.5050 -47.5050 -22.4992 -22.4991 -19.5646 -19.5599 -19.4024 -19.3960 -19.3621 -19.3600 -17.7908 -17.7902 -7.6897 -7.6895 -4.8152 -4.8121 -4.5326 -4.5279 -4.0743 -4.0716 -0.2980 -0.2969 1.0342 1.0357 2.0741 2.0754 4.8965 4.8989 10.4129 10.4144 11.3656 11.3674 13.2087 13.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.6264 ( 3337 PWs) bands (ev): -47.5048 -47.5048 -22.4913 -22.4913 -19.5739 -19.5659 -19.4136 -19.4026 -19.3630 -19.3608 -17.7780 -17.7770 -7.6090 -7.6087 -4.9423 -4.9394 -4.5172 -4.5124 -4.0565 -4.0532 -0.3917 -0.3901 0.8941 0.8951 2.1217 2.1222 4.8427 4.8466 11.1297 11.1322 11.3230 11.3255 12.9549 12.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.8058 ( 3327 PWs) bands (ev): -47.5050 -47.5050 -22.4946 -22.4945 -19.5762 -19.5666 -19.4159 -19.4037 -19.3639 -19.3607 -17.7794 -17.7782 -7.5677 -7.5674 -4.9697 -4.9664 -4.4844 -4.4792 -4.0278 -4.0253 -0.3384 -0.3360 0.7507 0.7521 2.1210 2.1217 4.9368 4.9410 10.7036 10.7063 11.6326 11.6362 12.8982 12.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.9851 ( 3328 PWs) bands (ev): -47.5055 -47.5055 -22.5089 -22.5089 -19.5653 -19.5565 -19.4020 -19.3928 -19.3642 -19.3591 -17.8063 -17.8051 -7.5849 -7.5846 -4.9376 -4.9347 -4.4276 -4.4227 -3.9646 -3.9629 -0.1669 -0.1637 0.6731 0.6760 2.0765 2.0780 5.1300 5.1334 10.1939 10.1960 10.9218 10.9238 13.5159 13.5194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040-0.2703 ( 3332 PWs) bands (ev): -47.5059 -47.5059 -22.5226 -22.5225 -19.5580 -19.5511 -19.3910 -19.3861 -19.3615 -19.3575 -17.8224 -17.8215 -7.6664 -7.6662 -4.8613 -4.8598 -4.3053 -4.3029 -3.9711 -3.9701 0.0300 0.0322 0.7174 0.7202 2.0068 2.0091 5.3209 5.3226 9.5065 9.5081 10.6007 10.6021 13.2702 13.2752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040-0.0909 ( 3334 PWs) bands (ev): -47.5061 -47.5061 -22.5256 -22.5256 -19.5637 -19.5570 -19.3982 -19.3925 -19.3592 -19.3576 -17.8057 -17.8049 -7.7679 -7.7677 -4.7214 -4.7203 -4.2292 -4.2291 -4.0774 -4.0765 0.1272 0.1272 0.8799 0.8822 1.9439 1.9464 5.3958 5.3958 9.0137 9.0148 10.7845 10.7852 12.7802 12.7847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.0884 ( 3332 PWs) bands (ev): -47.5059 -47.5059 -22.5197 -22.5196 -19.5673 -19.5643 -19.4027 -19.4002 -19.3601 -19.3592 -17.7870 -17.7867 -7.8153 -7.8150 -4.5666 -4.5653 -4.3582 -4.3559 -4.1529 -4.1497 0.0582 0.0590 1.0608 1.0623 1.9322 1.9338 5.2917 5.2923 9.0381 9.0392 11.1928 11.1932 12.5167 12.5193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4040 0.2678 ( 3342 PWs) bands (ev): -47.5055 -47.5055 -22.5101 -22.5100 -19.5630 -19.5618 -19.3995 -19.3983 -19.3614 -19.3605 -17.7895 -17.7893 -7.7774 -7.7771 -4.5995 -4.5963 -4.5097 -4.5071 -4.1351 -4.1329 -0.1151 -0.1142 1.1130 1.1139 1.9937 1.9949 5.0777 5.0782 9.5731 9.5745 11.3847 11.3854 12.8733 12.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.4264 ( 3337 PWs) bands (ev): -47.5048 -47.5048 -22.4944 -22.4943 -19.5656 -19.5606 -19.4026 -19.3962 -19.3641 -19.3618 -17.7881 -17.7876 -7.6598 -7.6596 -4.8881 -4.8851 -4.5224 -4.5190 -4.0683 -4.0646 -0.3691 -0.3679 1.0258 1.0272 2.0765 2.0771 4.7973 4.7997 10.7422 10.7437 11.4411 11.4431 12.9941 12.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.2471 ( 3325 PWs) bands (ev): -47.5050 -47.5050 -22.4997 -22.4997 -19.5702 -19.5626 -19.4081 -19.3992 -19.3652 -19.3618 -17.7796 -17.7787 -7.5928 -7.5926 -4.9119 -4.9082 -4.5125 -4.5080 -4.0305 -4.0266 -0.3445 -0.3432 0.8343 0.8348 2.0713 2.0729 4.8841 4.8872 10.2350 10.2376 12.0097 12.0135 13.1875 13.1885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.0677 ( 3329 PWs) bands (ev): -47.5055 -47.5055 -22.5114 -22.5113 -19.5647 -19.5564 -19.4001 -19.3922 -19.3663 -19.3607 -17.8012 -17.8002 -7.5682 -7.5680 -4.9422 -4.9392 -4.4197 -4.4156 -3.9632 -3.9599 -0.1867 -0.1838 0.6571 0.6603 2.0483 2.0522 5.1022 5.1051 9.8206 9.8236 11.5126 11.5150 13.3598 13.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807 0.1116 ( 3331 PWs) bands (ev): -47.5059 -47.5059 -22.5215 -22.5214 -19.5561 -19.5483 -19.3864 -19.3821 -19.3644 -19.3589 -17.8344 -17.8336 -7.6117 -7.6115 -4.9279 -4.9260 -4.2982 -4.2957 -3.9274 -3.9248 0.0192 0.0227 0.5933 0.5982 2.0301 2.0359 5.3327 5.3344 9.6306 9.6329 10.6019 10.6029 13.2637 13.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-1.1438 ( 3324 PWs) bands (ev): -47.5061 -47.5061 -22.5205 -22.5204 -19.5600 -19.5500 -19.3926 -19.3846 -19.3615 -19.3588 -17.8360 -17.8352 -7.7102 -7.7098 -4.8151 -4.8143 -4.2473 -4.2472 -3.9865 -3.9849 0.1427 0.1427 0.7035 0.7080 2.0236 2.0302 5.4474 5.4474 9.6008 9.6010 10.1689 10.1707 12.9470 12.9519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.9644 ( 3315 PWs) bands (ev): -47.5058 -47.5058 -22.5099 -22.5098 -19.5690 -19.5608 -19.4039 -19.3973 -19.3635 -19.3610 -17.8114 -17.8106 -7.7942 -7.7939 -4.6504 -4.6488 -4.3567 -4.3541 -4.0793 -4.0784 0.0818 0.0838 0.9537 0.9585 2.0156 2.0214 5.3649 5.3661 9.6140 9.6149 10.5548 10.5562 12.5710 12.5755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.7851 ( 3316 PWs) bands (ev): -47.5054 -47.5054 -22.4997 -22.4995 -19.5677 -19.5646 -19.4038 -19.4015 -19.3656 -19.3627 -17.7985 -17.7982 -7.8045 -7.8040 -4.6122 -4.6096 -4.4896 -4.4864 -4.1303 -4.1293 -0.0821 -0.0804 1.1448 1.1473 2.0184 2.0211 5.1311 5.1321 9.9891 9.9899 11.1071 11.1085 12.4805 12.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4807-0.6057 ( 3325 PWs) bands (ev): -47.5049 -47.5049 -22.4948 -22.4947 -19.5629 -19.5601 -19.3982 -19.3967 -19.3650 -19.3622 -17.7985 -17.7984 -7.7439 -7.7435 -4.7980 -4.7965 -4.4823 -4.4813 -4.1094 -4.1073 -0.2580 -0.2566 1.1528 1.1543 2.0516 2.0526 4.8962 4.8971 10.6395 10.6402 11.1532 11.1547 12.9566 12.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-0.3016 ( 3338 PWs) bands (ev): -47.5051 -47.5051 -22.5062 -22.5061 -19.5639 -19.5582 -19.3975 -19.3933 -19.3675 -19.3637 -17.7791 -17.7787 -7.6182 -7.6181 -4.8442 -4.8393 -4.5317 -4.5295 -4.0469 -4.0409 -0.3346 -0.3337 0.9275 0.9285 1.9899 1.9918 4.7909 4.7929 9.8889 9.8909 12.2656 12.2687 13.3290 13.3315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-0.1223 ( 3333 PWs) bands (ev): -47.5056 -47.5056 -22.5191 -22.5189 -19.5625 -19.5559 -19.3952 -19.3905 -19.3688 -19.3629 -17.7858 -17.7851 -7.5688 -7.5687 -4.8987 -4.8949 -4.4165 -4.4147 -3.9897 -3.9842 -0.2083 -0.2068 0.7070 0.7098 1.9605 1.9658 5.0130 5.0149 9.3706 9.3736 12.3570 12.3622 13.3909 13.3953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543 0.0571 ( 3336 PWs) bands (ev): -47.5060 -47.5060 -22.5279 -22.5277 -19.5550 -19.5484 -19.3828 -19.3800 -19.3682 -19.3614 -17.8221 -17.8215 -7.5628 -7.5627 -4.9667 -4.9634 -4.2681 -4.2668 -3.9213 -3.9164 -0.0158 -0.0122 0.5323 0.5379 1.9659 1.9739 5.2694 5.2706 9.1497 9.1529 11.5859 11.5880 13.1618 13.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543 0.2364 ( 3344 PWs) bands (ev): -47.5061 -47.5061 -22.5242 -22.5240 -19.5556 -19.5455 -19.3847 -19.3772 -19.3640 -19.3611 -17.8460 -17.8455 -7.6237 -7.6234 -4.9113 -4.9085 -4.2306 -4.2306 -3.9272 -3.9229 0.1220 0.1220 0.5230 0.5282 2.0166 2.0260 5.4213 5.4213 9.2989 9.3015 10.8487 10.8496 12.8506 12.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-1.0190 ( 3323 PWs) bands (ev): -47.5059 -47.5059 -22.5082 -22.5080 -19.5665 -19.5547 -19.3996 -19.3904 -19.3671 -19.3633 -17.8309 -17.8300 -7.7136 -7.7133 -4.7556 -4.7532 -4.3433 -4.3406 -4.0091 -4.0055 0.0613 0.0652 0.7427 0.7499 2.0690 2.0781 5.3848 5.3860 9.8364 9.8383 10.5501 10.5514 12.6442 12.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-0.8396 ( 3325 PWs) bands (ev): -47.5054 -47.5054 -22.4924 -22.4922 -19.5721 -19.5655 -19.4074 -19.4023 -19.3708 -19.3657 -17.8072 -17.8065 -7.7631 -7.7626 -4.6555 -4.6522 -4.5041 -4.4993 -4.0819 -4.0789 -0.0970 -0.0939 1.0118 1.0177 2.0681 2.0747 5.1696 5.1713 10.5956 10.5968 10.7269 10.7277 12.5632 12.5689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-0.6603 ( 3328 PWs) bands (ev): -47.5049 -47.5049 -22.4883 -22.4881 -19.5667 -19.5626 -19.4011 -19.3988 -19.3706 -19.3659 -17.8006 -17.8004 -7.7441 -7.7436 -4.8072 -4.8044 -4.4738 -4.4729 -4.0988 -4.0950 -0.2440 -0.2419 1.1402 1.1430 2.0408 2.0429 4.9000 4.9015 11.0006 11.0016 11.1468 11.1481 12.6140 12.6171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3543-0.4810 ( 3333 PWs) bands (ev): -47.5048 -47.5048 -22.4949 -22.4947 -19.5625 -19.5577 -19.3946 -19.3932 -19.3677 -19.3638 -17.7939 -17.7938 -7.6833 -7.6830 -4.8774 -4.8733 -4.4984 -4.4978 -4.0756 -4.0704 -0.3376 -0.3360 1.0903 1.0922 2.0211 2.0213 4.7413 4.7428 10.5549 10.5553 11.7079 11.7094 12.8472 12.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279-0.1768 ( 3350 PWs) bands (ev): -47.5056 -47.5056 -22.5274 -22.5273 -19.5604 -19.5554 -19.3906 -19.3887 -19.3703 -19.3643 -17.7689 -17.7686 -7.5874 -7.5874 -4.7992 -4.7945 -4.4519 -4.4482 -4.0350 -4.0264 -0.2108 -0.2104 0.8019 0.8042 1.8559 1.8605 4.9072 4.9087 9.0649 9.0675 12.7605 12.7653 13.9442 13.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279 0.0025 ( 3341 PWs) bands (ev): -47.5061 -47.5061 -22.5378 -22.5377 -19.5554 -19.5509 -19.3835 -19.3813 -19.3696 -19.3631 -17.7928 -17.7923 -7.5507 -7.5506 -4.9400 -4.9357 -4.2378 -4.2355 -3.9720 -3.9652 -0.0490 -0.0472 0.5789 0.5836 1.8496 1.8578 5.1667 5.1676 8.7573 8.7604 12.6091 12.6160 13.3122 13.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279 0.1819 ( 3343 PWs) bands (ev): -47.5062 -47.5062 -22.5344 -22.5342 -19.5525 -19.5457 -19.3792 -19.3740 -19.3653 -19.3639 -17.8295 -17.8294 -7.5544 -7.5543 -4.9819 -4.9779 -4.1879 -4.1878 -3.9112 -3.9053 0.0759 0.0760 0.4462 0.4514 1.9255 1.9356 5.3352 5.3352 8.8762 8.8794 11.9302 11.9332 12.8274 12.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279 0.3612 ( 3339 PWs) bands (ev): -47.5059 -47.5059 -22.5155 -22.5152 -19.5615 -19.5500 -19.3909 -19.3834 -19.3695 -19.3647 -17.8342 -17.8335 -7.6120 -7.6117 -4.8785 -4.8751 -4.3074 -4.3057 -3.9445 -3.9392 0.0091 0.0146 0.5583 0.5666 2.0428 2.0531 5.3399 5.3404 9.4044 9.4074 11.5265 11.5284 12.4707 12.4740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279-0.8942 ( 3322 PWs) bands (ev): -47.5054 -47.5054 -22.4927 -22.4925 -19.5732 -19.5641 -19.4074 -19.4006 -19.3738 -19.3673 -17.8104 -17.8096 -7.6744 -7.6741 -4.7467 -4.7446 -4.4888 -4.4845 -4.0253 -4.0206 -0.1628 -0.1582 0.8109 0.8185 2.1054 2.1139 5.1793 5.1803 10.2225 10.2247 11.4963 11.4978 12.3327 12.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279-0.7149 ( 3329 PWs) bands (ev): -47.5049 -47.5049 -22.4835 -22.4833 -19.5721 -19.5683 -19.4072 -19.4044 -19.3743 -19.3687 -17.7956 -17.7953 -7.6928 -7.6923 -4.8197 -4.8172 -4.5006 -4.4986 -4.0682 -4.0638 -0.2933 -0.2903 1.0097 1.0144 2.0730 2.0775 4.9245 4.9260 10.9052 10.9070 11.6909 11.6928 12.3185 12.3211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279-0.5355 ( 3339 PWs) bands (ev): -47.5048 -47.5048 -22.4924 -22.4922 -19.5650 -19.5592 -19.3962 -19.3944 -19.3714 -19.3669 -17.7919 -17.7918 -7.6683 -7.6679 -4.8846 -4.8799 -4.4997 -4.4992 -4.0615 -4.0554 -0.3399 -0.3379 1.0560 1.0583 2.0018 2.0023 4.7246 4.7264 10.5365 10.5374 12.0816 12.0832 12.6232 12.6269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2279-0.3562 ( 3343 PWs) bands (ev): -47.5051 -47.5051 -22.5102 -22.5100 -19.5610 -19.5555 -19.3904 -19.3896 -19.3696 -19.3649 -17.7781 -17.7781 -7.6293 -7.6292 -4.7977 -4.7912 -4.5519 -4.5516 -4.0546 -4.0465 -0.3155 -0.3139 0.9765 0.9784 1.9227 1.9238 4.7152 4.7170 9.7225 9.7238 12.4633 12.4656 13.3305 13.3339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015-0.0520 ( 3347 PWs) bands (ev): -47.5062 -47.5062 -22.5456 -22.5455 -19.5571 -19.5543 -19.3877 -19.3858 -19.3674 -19.3629 -17.7638 -17.7634 -7.5859 -7.5858 -4.8218 -4.8174 -4.2642 -4.2559 -4.0540 -4.0436 -0.0660 -0.0659 0.7195 0.7229 1.7461 1.7522 5.0852 5.0863 8.4946 8.4970 12.8682 12.8743 13.8137 13.8174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015 0.1273 ( 3347 PWs) bands (ev): -47.5063 -47.5063 -22.5452 -22.5450 -19.5521 -19.5497 -19.3803 -19.3787 -19.3646 -19.3644 -17.7967 -17.7963 -7.5495 -7.5494 -4.9605 -4.9560 -4.1434 -4.1433 -3.9769 -3.9708 0.0300 0.0300 0.5295 0.5342 1.8073 1.8164 5.2424 5.2424 8.5460 8.5489 12.6024 12.6094 13.2169 13.2177 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015 0.3066 ( 3340 PWs) bands (ev): -47.5060 -47.5060 -22.5274 -22.5272 -19.5567 -19.5488 -19.3823 -19.3804 -19.3709 -19.3642 -17.8194 -17.8189 -7.5465 -7.5464 -4.9643 -4.9603 -4.2634 -4.2630 -3.9211 -3.9152 -0.0300 -0.0255 0.4978 0.5048 1.9542 1.9639 5.2553 5.2558 9.0604 9.0638 12.2366 12.2406 12.7742 12.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015 0.4860 ( 3321 PWs) bands (ev): -47.5054 -47.5054 -22.5003 -22.5001 -19.5704 -19.5609 -19.4035 -19.3971 -19.3736 -19.3670 -17.8064 -17.8056 -7.5826 -7.5823 -4.8675 -4.8647 -4.4524 -4.4490 -3.9689 -3.9639 -0.2210 -0.2161 0.6564 0.6638 2.0864 2.0949 5.1468 5.1472 9.8903 9.8933 12.0963 12.0985 12.4718 12.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015-0.7694 ( 3333 PWs) bands (ev): -47.5049 -47.5049 -22.4832 -22.4830 -19.5768 -19.5731 -19.4127 -19.4096 -19.3741 -19.3692 -17.7866 -17.7861 -7.6156 -7.6153 -4.8578 -4.8570 -4.5241 -4.5210 -4.0316 -4.0276 -0.3709 -0.3677 0.8474 0.8525 2.1144 2.1195 4.9557 4.9567 10.7243 10.7258 12.0297 12.0327 12.3537 12.3562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015-0.5901 ( 3334 PWs) bands (ev): -47.5048 -47.5048 -22.4885 -22.4883 -19.5705 -19.5655 -19.4045 -19.4018 -19.3718 -19.3689 -17.7831 -17.7830 -7.6233 -7.6229 -4.9045 -4.9007 -4.5120 -4.5114 -4.0448 -4.0396 -0.3946 -0.3927 0.9515 0.9538 2.0433 2.0441 4.7717 4.7733 10.6250 10.6265 12.2584 12.2590 12.5247 12.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015-0.4107 ( 3348 PWs) bands (ev): -47.5051 -47.5051 -22.5095 -22.5092 -19.5619 -19.5562 -19.3915 -19.3904 -19.3703 -19.3657 -17.7773 -17.7772 -7.6198 -7.6197 -4.8110 -4.8047 -4.5470 -4.5466 -4.0481 -4.0401 -0.3217 -0.3202 0.9550 0.9568 1.9251 1.9266 4.7196 4.7214 9.7379 9.7393 12.5322 12.5348 13.3060 13.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1015-0.2314 ( 3344 PWs) bands (ev): -47.5057 -47.5057 -22.5316 -22.5315 -19.5591 -19.5550 -19.3890 -19.3876 -19.3696 -19.3642 -17.7606 -17.7605 -7.6125 -7.6124 -4.6554 -4.6511 -4.5553 -4.5488 -4.0649 -4.0544 -0.2038 -0.2028 0.8854 0.8870 1.8027 1.8046 4.8551 4.8568 8.9328 8.9348 12.7359 12.7376 14.2668 14.2688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497 0.1455 ( 3330 PWs) bands (ev): -47.5062 -47.5062 -22.5378 -22.5378 -19.5497 -19.5490 -19.3805 -19.3797 -19.3596 -19.3592 -17.8191 -17.8186 -7.6094 -7.6093 -4.9451 -4.9424 -4.1866 -4.1866 -3.9490 -3.9455 0.0723 0.0723 0.6011 0.6034 1.9070 1.9118 5.3340 5.3340 8.8775 8.8800 11.2183 11.2190 13.3611 13.3632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497 0.3248 ( 3333 PWs) bands (ev): -47.5060 -47.5060 -22.5257 -22.5256 -19.5539 -19.5479 -19.3839 -19.3800 -19.3648 -19.3586 -17.8303 -17.8296 -7.5858 -7.5857 -4.9632 -4.9609 -4.2823 -4.2801 -3.9167 -3.9136 0.0054 0.0087 0.5658 0.5701 2.0020 2.0073 5.3054 5.3071 9.4126 9.4153 10.9057 10.9068 13.3623 13.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497 0.5042 ( 3335 PWs) bands (ev): -47.5055 -47.5055 -22.5050 -22.5048 -19.5673 -19.5584 -19.4030 -19.3951 -19.3666 -19.3614 -17.8074 -17.8063 -7.6066 -7.6063 -4.8894 -4.8865 -4.4460 -4.4412 -3.9761 -3.9737 -0.1717 -0.1681 0.7051 0.7097 2.0853 2.0901 5.1433 5.1463 10.2233 10.2258 10.9643 10.9659 13.2158 13.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497 0.6835 ( 3329 PWs) bands (ev): -47.5050 -47.5050 -22.4915 -22.4914 -19.5727 -19.5661 -19.4113 -19.4026 -19.3662 -19.3629 -17.7875 -17.7866 -7.6380 -7.6377 -4.8698 -4.8668 -4.5260 -4.5214 -4.0423 -4.0399 -0.3243 -0.3220 0.8969 0.9000 2.1084 2.1113 4.9376 4.9409 10.9425 10.9449 11.1920 11.1936 12.8483 12.8507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497-0.5719 ( 3337 PWs) bands (ev): -47.5048 -47.5048 -22.4944 -22.4943 -19.5656 -19.5606 -19.4026 -19.3962 -19.3641 -19.3618 -17.7881 -17.7876 -7.6598 -7.6596 -4.8881 -4.8851 -4.5224 -4.5190 -4.0683 -4.0646 -0.3691 -0.3679 1.0258 1.0272 2.0765 2.0771 4.7973 4.7997 10.7422 10.7437 11.4411 11.4431 12.9941 12.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497-0.3925 ( 3347 PWs) bands (ev): -47.5051 -47.5051 -22.5082 -22.5081 -19.5591 -19.5561 -19.3929 -19.3914 -19.3628 -19.3601 -17.7856 -17.7854 -7.6788 -7.6788 -4.7885 -4.7842 -4.5327 -4.5314 -4.0903 -4.0852 -0.3068 -0.3062 1.0551 1.0559 2.0060 2.0068 4.8039 4.8050 9.8958 9.8972 11.8193 11.8210 13.4163 13.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497-0.2132 ( 3344 PWs) bands (ev): -47.5056 -47.5056 -22.5236 -22.5235 -19.5595 -19.5568 -19.3940 -19.3918 -19.3629 -19.3599 -17.7753 -17.7751 -7.6871 -7.6870 -4.6606 -4.6563 -4.5125 -4.5098 -4.0960 -4.0893 -0.1713 -0.1710 0.9737 0.9742 1.9198 1.9214 4.9705 4.9717 9.1691 9.1710 11.9877 11.9893 13.8292 13.8332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0497-0.0339 ( 3337 PWs) bands (ev): -47.5060 -47.5060 -22.5354 -22.5354 -19.5577 -19.5542 -19.3911 -19.3881 -19.3619 -19.3587 -17.7867 -17.7861 -7.6601 -7.6600 -4.8083 -4.8052 -4.2757 -4.2732 -4.0439 -4.0386 -0.0149 -0.0142 0.7872 0.7887 1.8722 1.8755 5.1982 5.1994 8.7895 8.7917 11.7505 11.7525 13.4162 13.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761 0.2703 ( 3334 PWs) bands (ev): -47.5060 -47.5060 -22.5267 -22.5267 -19.5559 -19.5505 -19.3887 -19.3844 -19.3614 -19.3572 -17.8183 -17.8175 -7.6421 -7.6420 -4.8931 -4.8913 -4.2896 -4.2876 -3.9630 -3.9610 0.0153 0.0172 0.6906 0.6924 1.9807 1.9816 5.2936 5.2953 9.3088 9.3109 10.8773 10.8785 13.3816 13.3861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761 0.4496 ( 3325 PWs) bands (ev): -47.5055 -47.5055 -22.5098 -22.5098 -19.5649 -19.5562 -19.4016 -19.3924 -19.3641 -19.3590 -17.8055 -17.8043 -7.5797 -7.5795 -4.9447 -4.9418 -4.4241 -4.4192 -3.9630 -3.9611 -0.1687 -0.1657 0.6667 0.6693 2.0717 2.0730 5.1246 5.1281 10.1126 10.1149 11.0228 11.0249 13.5427 13.5464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761 0.6290 ( 3335 PWs) bands (ev): -47.5050 -47.5050 -22.4936 -22.4936 -19.5766 -19.5671 -19.4163 -19.4041 -19.3641 -19.3608 -17.7803 -17.7791 -7.5731 -7.5728 -4.9634 -4.9602 -4.4874 -4.4822 -4.0288 -4.0267 -0.3369 -0.3344 0.7582 0.7600 2.1252 2.1263 4.9424 4.9467 10.8259 10.8286 11.4770 11.4800 12.8779 12.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761 0.8083 ( 3337 PWs) bands (ev): -47.5048 -47.5048 -22.4913 -22.4913 -19.5739 -19.5659 -19.4136 -19.4026 -19.3630 -19.3608 -17.7780 -17.7770 -7.6090 -7.6087 -4.9423 -4.9394 -4.5172 -4.5124 -4.0565 -4.0532 -0.3917 -0.3901 0.8941 0.8951 2.1217 2.1222 4.8427 4.8466 11.1297 11.1322 11.3230 11.3255 12.9549 12.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761-0.4471 ( 3331 PWs) bands (ev): -47.5050 -47.5050 -22.5022 -22.5022 -19.5637 -19.5589 -19.4012 -19.3948 -19.3617 -19.3596 -17.7879 -17.7873 -7.6742 -7.6740 -4.8211 -4.8174 -4.5359 -4.5311 -4.0706 -4.0673 -0.3079 -0.3070 1.0117 1.0125 2.0627 2.0635 4.8758 4.8782 10.2218 10.2236 11.5569 11.5589 13.3796 13.3833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761-0.2678 ( 3341 PWs) bands (ev): -47.5055 -47.5055 -22.5165 -22.5165 -19.5608 -19.5596 -19.3969 -19.3957 -19.3607 -19.3596 -17.7833 -17.7831 -7.7463 -7.7461 -4.6013 -4.5968 -4.5273 -4.5244 -4.1264 -4.1222 -0.1393 -0.1388 1.0668 1.0671 1.9685 1.9696 5.0343 5.0350 9.3679 9.3695 11.5995 11.6001 13.2501 13.2526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761-0.0884 ( 3338 PWs) bands (ev): -47.5060 -47.5060 -22.5278 -22.5277 -19.5640 -19.5616 -19.3992 -19.3972 -19.3594 -19.3583 -17.7792 -17.7789 -7.7756 -7.7754 -4.6038 -4.6021 -4.3446 -4.3404 -4.1425 -4.1370 0.0263 0.0268 1.0043 1.0049 1.8939 1.8947 5.2385 5.2392 8.8324 8.8337 11.4596 11.4602 12.8958 12.8989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1761 0.0909 ( 3338 PWs) bands (ev): -47.5062 -47.5062 -22.5328 -22.5328 -19.5602 -19.5553 -19.3943 -19.3902 -19.3586 -19.3572 -17.7987 -17.7980 -7.7301 -7.7299 -4.7647 -4.7628 -4.2041 -4.2040 -4.0709 -4.0688 0.0981 0.0981 0.8354 0.8360 1.9020 1.9020 5.3490 5.3490 8.8096 8.8110 11.0985 11.0985 13.0156 13.0205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.3951 ( 3327 PWs) bands (ev): -47.5054 -47.5054 -22.5068 -22.5067 -19.5661 -19.5582 -19.4026 -19.3949 -19.3642 -19.3599 -17.8042 -17.8032 -7.6450 -7.6448 -4.8432 -4.8400 -4.4606 -4.4555 -3.9981 -3.9965 -0.1537 -0.1509 0.7904 0.7937 2.0693 2.0724 5.1311 5.1342 10.1409 10.1426 10.9283 10.9301 13.3025 13.3082 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.5744 ( 3337 PWs) bands (ev): -47.5050 -47.5050 -22.4929 -22.4928 -19.5776 -19.5680 -19.4172 -19.4050 -19.3646 -19.3613 -17.7795 -17.7783 -7.5634 -7.5631 -4.9733 -4.9702 -4.4817 -4.4766 -4.0269 -4.0249 -0.3429 -0.3402 0.7375 0.7395 2.1282 2.1297 4.9461 4.9504 10.8342 10.8372 11.5273 11.5303 12.8181 12.8183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.7537 ( 3329 PWs) bands (ev): -47.5048 -47.5048 -22.4874 -22.4873 -19.5814 -19.5720 -19.4213 -19.4086 -19.3642 -19.3619 -17.7695 -17.7684 -7.5602 -7.5599 -5.0009 -4.9982 -4.4788 -4.4746 -4.0591 -4.0568 -0.4099 -0.4077 0.7786 0.7795 2.1432 2.1435 4.8658 4.8702 11.1974 11.2012 11.7571 11.7602 12.4791 12.4795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.9331 ( 3329 PWs) bands (ev): -47.5050 -47.5050 -22.4946 -22.4945 -19.5717 -19.5643 -19.4108 -19.4010 -19.3640 -19.3611 -17.7860 -17.7850 -7.6317 -7.6314 -4.8825 -4.8791 -4.5249 -4.5197 -4.0413 -4.0388 -0.3215 -0.3195 0.8885 0.8907 2.1063 2.1082 4.9293 4.9329 10.7448 10.7467 11.3215 11.3240 13.0026 13.0048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025-0.3223 ( 3322 PWs) bands (ev): -47.5054 -47.5054 -22.5065 -22.5064 -19.5655 -19.5609 -19.4020 -19.3976 -19.3631 -19.3605 -17.7964 -17.7958 -7.7475 -7.7471 -4.6722 -4.6676 -4.5053 -4.4998 -4.0816 -4.0800 -0.1196 -0.1180 1.0227 1.0254 2.0275 2.0303 5.1095 5.1114 9.8252 9.8265 11.1801 11.1814 12.9156 12.9212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025-0.1430 ( 3324 PWs) bands (ev): -47.5059 -47.5059 -22.5151 -22.5150 -19.5692 -19.5675 -19.4047 -19.4033 -19.3608 -19.3600 -17.7882 -17.7880 -7.8434 -7.8431 -4.5153 -4.5145 -4.3767 -4.3743 -4.1759 -4.1731 0.0769 0.0778 1.1166 1.1178 1.9404 1.9417 5.3156 5.3159 9.1274 9.1283 11.1310 11.1316 12.2649 12.2665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.0364 ( 3329 PWs) bands (ev): -47.5061 -47.5061 -22.5191 -22.5191 -19.5713 -19.5676 -19.4061 -19.4027 -19.3597 -19.3591 -17.7896 -17.7893 -7.8533 -7.8532 -4.5502 -4.5496 -4.2469 -4.2468 -4.1986 -4.1981 0.1537 0.1537 1.0747 1.0766 1.9211 1.9233 5.4124 5.4124 8.9363 8.9367 10.9724 10.9726 12.1949 12.1968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3025 0.2157 ( 3324 PWs) bands (ev): -47.5059 -47.5059 -22.5172 -22.5172 -19.5654 -19.5586 -19.4003 -19.3949 -19.3613 -19.3590 -17.8059 -17.8051 -7.7675 -7.7673 -4.6931 -4.6915 -4.3369 -4.3349 -4.0669 -4.0660 0.0582 0.0597 0.9229 0.9262 1.9866 1.9902 5.3267 5.3280 9.3466 9.3478 10.7892 10.7902 12.7689 12.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.5198 ( 3337 PWs) bands (ev): -47.5050 -47.5050 -22.4896 -22.4895 -19.5751 -19.5683 -19.4135 -19.4049 -19.3676 -19.3640 -17.7855 -17.7846 -7.6159 -7.6157 -4.8890 -4.8862 -4.5193 -4.5148 -4.0343 -4.0318 -0.3412 -0.3385 0.8475 0.8510 2.1172 2.1206 4.9470 4.9502 10.9237 10.9265 11.3364 11.3375 12.7656 12.7677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.6992 ( 3327 PWs) bands (ev): -47.5048 -47.5048 -22.4849 -22.4848 -19.5829 -19.5750 -19.4218 -19.4112 -19.3667 -19.3649 -17.7675 -17.7665 -7.5449 -7.5447 -4.9971 -4.9947 -4.4840 -4.4806 -4.0476 -4.0459 -0.4401 -0.4381 0.7569 0.7577 2.1410 2.1411 4.8709 4.8746 11.0340 11.0374 12.1125 12.1147 12.3392 12.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.8785 ( 3339 PWs) bands (ev): -47.5050 -47.5050 -22.4898 -22.4897 -19.5778 -19.5698 -19.4162 -19.4066 -19.3676 -19.3641 -17.7811 -17.7801 -7.5748 -7.5745 -4.9368 -4.9340 -4.5012 -4.4966 -4.0229 -4.0205 -0.3616 -0.3589 0.7639 0.7672 2.1265 2.1298 4.9526 4.9561 10.7914 10.7943 11.6046 11.6062 12.7442 12.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 1.0579 ( 3319 PWs) bands (ev): -47.5054 -47.5054 -22.4994 -22.4993 -19.5694 -19.5616 -19.4049 -19.3986 -19.3676 -19.3629 -17.8068 -17.8059 -7.6929 -7.6925 -4.7561 -4.7526 -4.4895 -4.4842 -4.0282 -4.0259 -0.1385 -0.1352 0.8687 0.8739 2.0818 2.0876 5.1563 5.1587 10.4014 10.4030 10.7601 10.7613 12.9354 12.9410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289-0.1975 ( 3312 PWs) bands (ev): -47.5058 -47.5058 -22.5048 -22.5046 -19.5727 -19.5651 -19.4079 -19.4013 -19.3648 -19.3624 -17.8086 -17.8079 -7.8340 -7.8336 -4.5800 -4.5781 -4.3745 -4.3718 -4.1173 -4.1160 0.1035 0.1053 1.0396 1.0447 2.0125 2.0187 5.3835 5.3845 9.6841 9.6848 10.5654 10.5668 12.2873 12.2907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289-0.0182 ( 3308 PWs) bands (ev): -47.5060 -47.5060 -22.5046 -22.5046 -19.5779 -19.5754 -19.4122 -19.4098 -19.3630 -19.3627 -17.7972 -17.7970 -7.9111 -7.9110 -4.4668 -4.4665 -4.2885 -4.2885 -4.2226 -4.2222 0.2053 0.2053 1.1921 1.1939 1.9516 1.9539 5.4894 5.4894 9.3093 9.3094 10.7543 10.7547 11.6217 11.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.1612 ( 3311 PWs) bands (ev): -47.5058 -47.5058 -22.5025 -22.5024 -19.5749 -19.5706 -19.4101 -19.4063 -19.3649 -19.3629 -17.8005 -17.8001 -7.8756 -7.8753 -4.4962 -4.4943 -4.3902 -4.3880 -4.1705 -4.1699 0.1194 0.1208 1.1587 1.1621 1.9812 1.9851 5.3848 5.3854 9.5701 9.5706 10.7820 10.7829 11.9241 11.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4289 0.3405 ( 3313 PWs) bands (ev): -47.5054 -47.5054 -22.4977 -22.4975 -19.5696 -19.5634 -19.4054 -19.4004 -19.3675 -19.3633 -17.8043 -17.8036 -7.7514 -7.7510 -4.6732 -4.6691 -4.5073 -4.5017 -4.0717 -4.0697 -0.1073 -0.1047 0.9997 1.0045 2.0599 2.0653 5.1526 5.1546 10.3138 10.3147 10.8300 10.8313 12.7432 12.7496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-0.3537 ( 3329 PWs) bands (ev): -47.5048 -47.5048 -22.4854 -22.4852 -19.5776 -19.5726 -19.4150 -19.4089 -19.3697 -19.3680 -17.7731 -17.7725 -7.5722 -7.5720 -4.9456 -4.9432 -4.5131 -4.5110 -4.0355 -4.0324 -0.4444 -0.4429 0.8318 0.8333 2.1052 2.1057 4.8392 4.8415 10.7948 10.7969 12.1191 12.1211 12.5713 12.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-0.1743 ( 3334 PWs) bands (ev): -47.5050 -47.5050 -22.4907 -22.4906 -19.5781 -19.5710 -19.4149 -19.4079 -19.3707 -19.3670 -17.7761 -17.7753 -7.5362 -7.5360 -4.9538 -4.9512 -4.4995 -4.4959 -4.0031 -3.9999 -0.4047 -0.4026 0.7098 0.7127 2.1064 2.1104 4.9352 4.9374 10.4078 10.4106 12.3308 12.3339 12.6782 12.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558 0.0050 ( 3328 PWs) bands (ev): -47.5054 -47.5054 -22.4995 -22.4994 -19.5703 -19.5609 -19.4043 -19.3976 -19.3716 -19.3655 -17.8083 -17.8074 -7.6102 -7.6099 -4.8471 -4.8443 -4.4601 -4.4559 -3.9824 -3.9782 -0.1944 -0.1898 0.7014 0.7082 2.0955 2.1031 5.1571 5.1589 10.0648 10.0676 11.4818 11.4834 12.7650 12.7684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558 0.1844 ( 3322 PWs) bands (ev): -47.5058 -47.5058 -22.5030 -22.5028 -19.5705 -19.5582 -19.4047 -19.3942 -19.3683 -19.3647 -17.8281 -17.8271 -7.7561 -7.7557 -4.6857 -4.6831 -4.3603 -4.3574 -4.0463 -4.0424 0.0828 0.0865 0.8201 0.8277 2.0752 2.0849 5.4036 5.4046 9.9176 9.9191 10.5556 10.5571 12.4038 12.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-1.0710 ( 3313 PWs) bands (ev): -47.5060 -47.5060 -22.4980 -22.4979 -19.5795 -19.5692 -19.4148 -19.4044 -19.3663 -19.3656 -17.8171 -17.8163 -7.8830 -7.8827 -4.5288 -4.5265 -4.3059 -4.3059 -4.1536 -4.1508 0.2238 0.2238 1.0601 1.0667 2.0290 2.0379 5.5334 5.5334 9.8801 9.8814 10.2302 10.2331 11.9161 11.9162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-0.8917 ( 3309 PWs) bands (ev): -47.5057 -47.5057 -22.4912 -22.4911 -19.5799 -19.5770 -19.4149 -19.4120 -19.3692 -19.3664 -17.8052 -17.8050 -7.9130 -7.9126 -4.4346 -4.4318 -4.4124 -4.4090 -4.1983 -4.1961 0.1594 0.1610 1.2490 1.2518 1.9836 1.9865 5.4339 5.4345 10.0027 10.0029 10.6917 10.6929 11.4971 11.4984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-0.7123 ( 3321 PWs) bands (ev): -47.5053 -47.5053 -22.4877 -22.4875 -19.5731 -19.5691 -19.4085 -19.4055 -19.3725 -19.3674 -17.8058 -17.8055 -7.8319 -7.8314 -4.6199 -4.6177 -4.4526 -4.4512 -4.1419 -4.1387 -0.0424 -0.0400 1.1889 1.1929 2.0210 2.0250 5.1691 5.1703 10.6123 10.6129 10.9083 10.9104 12.1286 12.1319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4558-0.5330 ( 3330 PWs) bands (ev): -47.5049 -47.5049 -22.4857 -22.4855 -19.5713 -19.5671 -19.4072 -19.4031 -19.3721 -19.3671 -17.7950 -17.7945 -7.6920 -7.6916 -4.8204 -4.8180 -4.5080 -4.5058 -4.0670 -4.0632 -0.2935 -0.2908 1.0104 1.0147 2.0773 2.0814 4.9254 4.9273 10.9514 10.9534 11.4103 11.4113 12.5171 12.5202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.2289 ( 3330 PWs) bands (ev): -47.5050 -47.5050 -22.4967 -22.4965 -19.5733 -19.5667 -19.4079 -19.4037 -19.3719 -19.3681 -17.7738 -17.7734 -7.5400 -7.5399 -4.9332 -4.9298 -4.5050 -4.5036 -4.0022 -3.9977 -0.4014 -0.4008 0.7490 0.7508 2.0447 2.0484 4.8660 4.8672 10.1007 10.1034 12.6709 12.6750 12.9226 12.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.0495 ( 3324 PWs) bands (ev): -47.5055 -47.5055 -22.5067 -22.5065 -19.5679 -19.5589 -19.3999 -19.3948 -19.3732 -19.3665 -17.8003 -17.7995 -7.5440 -7.5438 -4.9223 -4.9191 -4.4276 -4.4252 -3.9518 -3.9468 -0.2367 -0.2325 0.6102 0.6167 2.0471 2.0550 5.1040 5.1047 9.6827 9.6859 12.4169 12.4209 12.7106 12.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294 0.1298 ( 3342 PWs) bands (ev): -47.5059 -47.5059 -22.5109 -22.5106 -19.5644 -19.5517 -19.3953 -19.3856 -19.3699 -19.3655 -17.8355 -17.8346 -7.6459 -7.6456 -4.8267 -4.8233 -4.3236 -4.3216 -3.9685 -3.9631 0.0263 0.0318 0.6046 0.6133 2.0643 2.0750 5.3640 5.3643 9.5029 9.5056 11.4704 11.4723 12.2316 12.2349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294 0.3092 ( 3339 PWs) bands (ev): -47.5060 -47.5060 -22.5033 -22.5030 -19.5724 -19.5572 -19.4074 -19.3923 -19.3672 -19.3663 -17.8375 -17.8364 -7.7846 -7.7841 -4.6591 -4.6556 -4.2898 -4.2897 -4.0652 -4.0604 0.1999 0.1999 0.7840 0.7914 2.0800 2.0915 5.5158 5.5158 9.6500 9.6514 10.7483 10.7500 11.8860 11.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.9462 ( 3315 PWs) bands (ev): -47.5057 -47.5057 -22.4902 -22.4900 -19.5802 -19.5705 -19.4156 -19.4061 -19.3712 -19.3678 -17.8173 -17.8165 -7.8687 -7.8682 -4.5063 -4.5037 -4.3999 -4.3966 -4.1505 -4.1460 0.1472 0.1498 1.0849 1.0923 2.0484 2.0576 5.4465 5.4471 10.2120 10.2127 10.5926 10.5943 11.7622 11.7638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.7669 ( 3322 PWs) bands (ev): -47.5053 -47.5053 -22.4828 -22.4826 -19.5751 -19.5714 -19.4103 -19.4074 -19.3755 -19.3696 -17.8077 -17.8076 -7.8497 -7.8490 -4.6245 -4.6215 -4.4258 -4.4249 -4.1552 -4.1512 -0.0184 -0.0158 1.2345 1.2377 2.0061 2.0087 5.1778 5.1791 10.8776 10.8796 11.0556 11.0567 11.8941 11.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.5876 ( 3335 PWs) bands (ev): -47.5049 -47.5049 -22.4836 -22.4833 -19.5692 -19.5643 -19.4021 -19.4003 -19.3755 -19.3692 -17.8024 -17.8022 -7.7471 -7.7465 -4.8128 -4.8092 -4.4597 -4.4589 -4.0961 -4.0911 -0.2289 -0.2263 1.1407 1.1441 2.0234 2.0259 4.8932 4.8948 10.9894 10.9923 11.6699 11.6714 12.1542 12.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3294-0.4082 ( 3334 PWs) bands (ev): -47.5048 -47.5048 -22.4885 -22.4883 -19.5705 -19.5655 -19.4045 -19.4018 -19.3718 -19.3689 -17.7831 -17.7830 -7.6233 -7.6229 -4.9045 -4.9007 -4.5120 -4.5114 -4.0448 -4.0396 -0.3946 -0.3927 0.9515 0.9538 2.0433 2.0441 4.7717 4.7733 10.6250 10.6265 12.2584 12.2590 12.5247 12.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030-0.1041 ( 3332 PWs) bands (ev): -47.5056 -47.5056 -22.5167 -22.5166 -19.5640 -19.5567 -19.3949 -19.3915 -19.3720 -19.3654 -17.7874 -17.7867 -7.5379 -7.5378 -4.9281 -4.9242 -4.4081 -4.4072 -3.9685 -3.9629 -0.2300 -0.2279 0.6433 0.6475 1.9667 1.9736 5.0205 5.0217 9.3927 9.3959 12.6865 12.6938 13.2110 13.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030 0.0753 ( 3340 PWs) bands (ev): -47.5060 -47.5060 -22.5236 -22.5233 -19.5577 -19.5487 -19.3843 -19.3809 -19.3701 -19.3641 -17.8263 -17.8257 -7.5625 -7.5623 -4.9474 -4.9436 -4.2777 -4.2766 -3.9207 -3.9150 -0.0181 -0.0132 0.5055 0.5130 1.9882 1.9980 5.2865 5.2871 9.1815 9.1848 11.9105 11.9132 12.7276 12.7305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030 0.2546 ( 3345 PWs) bands (ev): -47.5061 -47.5061 -22.5171 -22.5168 -19.5611 -19.5477 -19.3920 -19.3800 -19.3659 -19.3640 -17.8466 -17.8458 -7.6595 -7.6591 -4.8393 -4.8358 -4.2485 -4.2485 -3.9619 -3.9566 0.1463 0.1463 0.5496 0.5560 2.0458 2.0570 5.4488 5.4488 9.3245 9.3271 11.1461 11.1477 12.2951 12.2980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030 0.4339 ( 3330 PWs) bands (ev): -47.5058 -47.5058 -22.4999 -22.4997 -19.5724 -19.5593 -19.4068 -19.3949 -19.3700 -19.3663 -17.8295 -17.8285 -7.7622 -7.7618 -4.6642 -4.6612 -4.3658 -4.3631 -4.0569 -4.0521 0.0886 0.0927 0.8208 0.8290 2.0853 2.0959 5.4149 5.4155 9.8610 9.8627 10.8500 10.8515 12.0798 12.0820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030-0.8215 ( 3324 PWs) bands (ev): -47.5053 -47.5053 -22.4858 -22.4856 -19.5749 -19.5687 -19.4099 -19.4050 -19.3746 -19.3685 -17.8090 -17.8085 -7.7993 -7.7987 -4.6292 -4.6276 -4.4775 -4.4745 -4.1149 -4.1106 -0.0650 -0.0618 1.0882 1.0945 2.0561 2.0631 5.1820 5.1832 10.6545 10.6561 11.0524 11.0536 12.0963 12.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030-0.6421 ( 3337 PWs) bands (ev): -47.5049 -47.5049 -22.4844 -22.4841 -19.5684 -19.5634 -19.4010 -19.3995 -19.3749 -19.3688 -17.8032 -17.8031 -7.7553 -7.7547 -4.8122 -4.8085 -4.4540 -4.4534 -4.1012 -4.0963 -0.2205 -0.2180 1.1634 1.1661 2.0172 2.0186 4.8891 4.8908 11.0049 11.0078 11.5309 11.5318 12.2531 12.2555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030-0.4628 ( 3339 PWs) bands (ev): -47.5048 -47.5048 -22.4924 -22.4922 -19.5650 -19.5592 -19.3962 -19.3944 -19.3714 -19.3669 -17.7919 -17.7918 -7.6683 -7.6679 -4.8846 -4.8799 -4.4997 -4.4992 -4.0615 -4.0554 -0.3399 -0.3379 1.0560 1.0583 2.0018 2.0023 4.7246 4.7264 10.5365 10.5374 12.0816 12.0832 12.6232 12.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2030-0.2834 ( 3333 PWs) bands (ev): -47.5051 -47.5051 -22.5043 -22.5041 -19.5665 -19.5602 -19.3990 -19.3958 -19.3707 -19.3666 -17.7757 -17.7754 -7.5847 -7.5846 -4.8746 -4.8698 -4.5214 -4.5205 -4.0272 -4.0209 -0.3560 -0.3552 0.8618 0.8630 1.9801 1.9828 4.7859 4.7875 9.8901 9.8923 12.5833 12.5870 13.1942 13.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767 0.0207 ( 3341 PWs) bands (ev): -47.5061 -47.5061 -22.5337 -22.5336 -19.5546 -19.5499 -19.3837 -19.3808 -19.3675 -19.3612 -17.8062 -17.8056 -7.5665 -7.5664 -4.9512 -4.9476 -4.2516 -4.2507 -3.9504 -3.9451 -0.0289 -0.0267 0.5790 0.5833 1.9059 1.9131 5.2178 5.2190 8.9315 8.9346 11.9406 11.9436 13.3141 13.3157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767 0.2000 ( 3344 PWs) bands (ev): -47.5062 -47.5062 -22.5314 -22.5312 -19.5518 -19.5450 -19.3792 -19.3747 -19.3636 -19.3613 -17.8388 -17.8387 -7.5794 -7.5792 -4.9712 -4.9680 -4.2055 -4.2054 -3.9062 -3.9014 0.0928 0.0929 0.4806 0.4853 1.9661 1.9749 5.3742 5.3742 9.0681 9.0710 11.2220 11.2232 13.0383 13.0409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767 0.3794 ( 3331 PWs) bands (ev): -47.5059 -47.5059 -22.5147 -22.5144 -19.5614 -19.5505 -19.3921 -19.3851 -19.3672 -19.3625 -17.8349 -17.8341 -7.6426 -7.6423 -4.8573 -4.8547 -4.3170 -4.3146 -3.9566 -3.9525 0.0287 0.0332 0.6181 0.6252 2.0538 2.0628 5.3559 5.3571 9.6079 9.6105 10.8617 10.8629 12.8153 12.8190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767 0.5587 ( 3330 PWs) bands (ev): -47.5054 -47.5054 -22.4950 -22.4949 -19.5716 -19.5635 -19.4065 -19.4003 -19.3707 -19.3652 -17.8088 -17.8080 -7.7017 -7.7013 -4.7301 -4.7270 -4.4949 -4.4900 -4.0375 -4.0342 -0.1374 -0.1336 0.8750 0.8814 2.0916 2.0987 5.1705 5.1725 10.4261 10.4281 10.9057 10.9067 12.7008 12.7053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767-0.6967 ( 3323 PWs) bands (ev): -47.5049 -47.5049 -22.4876 -22.4874 -19.5690 -19.5648 -19.4049 -19.4008 -19.3706 -19.3660 -17.7970 -17.7966 -7.7127 -7.7122 -4.8128 -4.8103 -4.5007 -4.4988 -4.0783 -4.0747 -0.2744 -0.2720 1.0614 1.0651 2.0654 2.0689 4.9158 4.9177 11.0084 11.0103 11.2017 11.2023 12.6056 12.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767-0.5173 ( 3333 PWs) bands (ev): -47.5048 -47.5048 -22.4949 -22.4947 -19.5625 -19.5577 -19.3946 -19.3932 -19.3677 -19.3638 -17.7939 -17.7938 -7.6833 -7.6830 -4.8774 -4.8733 -4.4984 -4.4978 -4.0756 -4.0704 -0.3376 -0.3360 1.0903 1.0922 2.0211 2.0213 4.7413 4.7428 10.5549 10.5553 11.7079 11.7094 12.8472 12.8500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767-0.3380 ( 3347 PWs) bands (ev): -47.5051 -47.5051 -22.5090 -22.5089 -19.5609 -19.5561 -19.3929 -19.3907 -19.3669 -19.3629 -17.7806 -17.7804 -7.6424 -7.6423 -4.8046 -4.7991 -4.5424 -4.5410 -4.0647 -4.0579 -0.3180 -0.3169 0.9905 0.9918 1.9650 1.9663 4.7596 4.7612 9.8005 9.8020 12.1972 12.1996 13.3824 13.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0767-0.1586 ( 3337 PWs) bands (ev): -47.5056 -47.5056 -22.5237 -22.5236 -19.5608 -19.5556 -19.3933 -19.3896 -19.3678 -19.3624 -17.7771 -17.7766 -7.5996 -7.5995 -4.8271 -4.8229 -4.4377 -4.4357 -4.0266 -4.0200 -0.2013 -0.2008 0.7955 0.7975 1.9125 1.9169 4.9631 4.9648 9.2013 9.2040 12.4330 12.4377 13.6746 13.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0746-0.2182 ( 3326 PWs) bands (ev): -47.5061 -47.5061 -22.5316 -22.5316 -19.5464 -19.5464 -19.3765 -19.3765 -19.3576 -19.3576 -17.8455 -17.8455 -7.6073 -7.6073 -4.9768 -4.9768 -4.2171 -4.2171 -3.8977 -3.8977 0.1007 0.1007 0.5574 0.5574 1.9949 1.9949 5.4064 5.4064 9.4898 9.4898 10.2327 10.2327 13.4529 13.4529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0746-0.0389 ( 3329 PWs) bands (ev): -47.5059 -47.5059 -22.5249 -22.5249 -19.5552 -19.5494 -19.3876 -19.3832 -19.3616 -19.3570 -17.8261 -17.8252 -7.6319 -7.6318 -4.9135 -4.9120 -4.2938 -4.2914 -3.9445 -3.9432 0.0203 0.0226 0.6577 0.6600 2.0048 2.0057 5.3136 5.3155 9.5031 9.5049 10.6207 10.6220 13.4197 13.4239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0746 0.1405 ( 3324 PWs) bands (ev): -47.5055 -47.5055 -22.5114 -22.5114 -19.5640 -19.5578 -19.4006 -19.3941 -19.3625 -19.3591 -17.7963 -17.7954 -7.6755 -7.6753 -4.7885 -4.7848 -4.4712 -4.4666 -4.0290 -4.0266 -0.1504 -0.1487 0.8777 0.8795 2.0306 2.0320 5.0934 5.0960 9.7519 9.7538 11.3059 11.3077 13.3225 13.3293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0746 0.3198 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.5018 -22.5017 -19.5621 -19.5585 -19.3993 -19.3943 -19.3611 -19.3595 -17.7908 -17.7903 -7.6985 -7.6983 -4.8024 -4.7996 -4.5279 -4.5239 -4.0866 -4.0839 -0.2963 -0.2955 1.0647 1.0657 2.0612 2.0621 4.8785 4.8804 10.2554 10.2569 11.4343 11.4358 13.3108 13.3132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0746-0.9356 ( 3338 PWs) bands (ev): -47.5048 -47.5048 -22.4989 -22.4989 -19.5577 -19.5577 -19.3932 -19.3932 -19.3591 -19.3591 -17.7956 -17.7956 -7.7023 -7.7023 -4.8643 -4.8643 -4.4991 -4.4991 -4.1011 -4.1011 -0.3497 -0.3497 1.1326 1.1326 2.0759 2.0759 4.7924 4.7924 10.7712 10.7712 11.0358 11.0358 13.1088 13.1088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518-0.0934 ( 3328 PWs) bands (ev): -47.5059 -47.5059 -22.5242 -22.5242 -19.5540 -19.5477 -19.3846 -19.3804 -19.3637 -19.3578 -17.8336 -17.8329 -7.5967 -7.5966 -4.9559 -4.9541 -4.2894 -4.2869 -3.9168 -3.9146 0.0140 0.0172 0.5795 0.5835 2.0181 2.0225 5.3210 5.3228 9.5797 9.5819 10.6221 10.6231 13.4058 13.4084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518 0.0859 ( 3323 PWs) bands (ev): -47.5055 -47.5055 -22.5127 -22.5127 -19.5639 -19.5560 -19.3998 -19.3918 -19.3649 -19.3597 -17.7995 -17.7985 -7.5837 -7.5835 -4.9253 -4.9222 -4.4241 -4.4200 -3.9730 -3.9698 -0.1791 -0.1766 0.6923 0.6947 2.0400 2.0428 5.0941 5.0971 9.7816 9.7843 11.4864 11.4889 13.4632 13.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518 0.2652 ( 3331 PWs) bands (ev): -47.5050 -47.5050 -22.5011 -22.5011 -19.5679 -19.5610 -19.4058 -19.3973 -19.3639 -19.3608 -17.7821 -17.7813 -7.6194 -7.6192 -4.8809 -4.8770 -4.5247 -4.5199 -4.0417 -4.0378 -0.3314 -0.3302 0.8920 0.8923 2.0669 2.0680 4.8779 4.8810 10.2146 10.2169 11.8523 11.8555 13.3357 13.3388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518 0.4446 ( 3334 PWs) bands (ev): -47.5048 -47.5048 -22.4963 -22.4962 -19.5629 -19.5587 -19.3994 -19.3942 -19.3624 -19.3604 -17.7912 -17.7908 -7.6775 -7.6773 -4.8771 -4.8746 -4.5176 -4.5144 -4.0796 -4.0764 -0.3598 -0.3588 1.0692 1.0704 2.0750 2.0755 4.7938 4.7958 10.7402 10.7414 11.2863 11.2882 13.0603 13.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518-0.8108 ( 3323 PWs) bands (ev): -47.5049 -47.5049 -22.4971 -22.4970 -19.5615 -19.5594 -19.3965 -19.3963 -19.3632 -19.3612 -17.7974 -17.7974 -7.7418 -7.7415 -4.7942 -4.7934 -4.4848 -4.4845 -4.1131 -4.1119 -0.2642 -0.2630 1.1537 1.1548 2.0534 2.0542 4.8916 4.8922 10.5041 10.5050 11.1974 11.1983 13.0716 13.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518-0.6315 ( 3321 PWs) bands (ev): -47.5054 -47.5054 -22.5032 -22.5031 -19.5666 -19.5627 -19.4029 -19.3996 -19.3641 -19.3616 -17.7972 -17.7968 -7.7788 -7.7784 -4.6305 -4.6262 -4.5070 -4.5017 -4.1078 -4.1066 -0.1011 -0.0994 1.0886 1.0914 2.0238 2.0267 5.1200 5.1215 9.8951 9.8961 11.1364 11.1377 12.6943 12.6989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518-0.4521 ( 3323 PWs) bands (ev): -47.5059 -47.5059 -22.5148 -22.5147 -19.5652 -19.5569 -19.3996 -19.3933 -19.3624 -19.3596 -17.8148 -17.8139 -7.7511 -7.7508 -4.7243 -4.7228 -4.3382 -4.3357 -4.0407 -4.0399 0.0615 0.0635 0.8689 0.8731 2.0144 2.0193 5.3475 5.3489 9.5614 9.5625 10.5610 10.5624 12.8348 12.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0518-0.2728 ( 3324 PWs) bands (ev): -47.5061 -47.5061 -22.5251 -22.5250 -19.5554 -19.5473 -19.3867 -19.3809 -19.3605 -19.3576 -17.8400 -17.8393 -7.6692 -7.6689 -4.8804 -4.8798 -4.2348 -4.2348 -3.9503 -3.9490 0.1254 0.1254 0.6409 0.6443 2.0126 2.0179 5.4303 5.4303 9.5532 9.5532 10.1899 10.1912 13.1436 13.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782 0.0313 ( 3325 PWs) bands (ev): -47.5055 -47.5055 -22.5064 -22.5062 -19.5671 -19.5581 -19.4015 -19.3944 -19.3689 -19.3630 -17.8050 -17.8039 -7.5695 -7.5693 -4.9234 -4.9205 -4.4311 -4.4269 -3.9603 -3.9567 -0.1988 -0.1949 0.6436 0.6488 2.0718 2.0779 5.1277 5.1301 9.9292 9.9323 11.5068 11.5088 13.1052 13.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782 0.2107 ( 3325 PWs) bands (ev): -47.5050 -47.5050 -22.4956 -22.4955 -19.5747 -19.5668 -19.4123 -19.4037 -19.3680 -19.3644 -17.7764 -17.7755 -7.5514 -7.5512 -4.9530 -4.9498 -4.4956 -4.4917 -4.0136 -4.0100 -0.3751 -0.3734 0.7451 0.7467 2.0864 2.0893 4.9063 4.9092 10.3088 10.3116 12.2760 12.2808 12.8515 12.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782 0.3900 ( 3327 PWs) bands (ev): -47.5048 -47.5048 -22.4899 -22.4898 -19.5718 -19.5659 -19.4092 -19.4021 -19.3673 -19.3649 -17.7806 -17.7800 -7.6164 -7.6162 -4.9177 -4.9147 -4.5201 -4.5172 -4.0496 -4.0457 -0.4002 -0.3986 0.9254 0.9271 2.0867 2.0873 4.8130 4.8156 10.7669 10.7689 11.7948 11.7966 12.7778 12.7800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782 0.5694 ( 3326 PWs) bands (ev): -47.5049 -47.5049 -22.4899 -22.4897 -19.5668 -19.5629 -19.4025 -19.3989 -19.3689 -19.3647 -17.7983 -17.7979 -7.7288 -7.7283 -4.8069 -4.8045 -4.4931 -4.4912 -4.0897 -4.0864 -0.2621 -0.2600 1.1044 1.1074 2.0568 2.0594 4.9077 4.9095 10.9709 10.9712 11.0874 11.0896 12.7095 12.7129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782-0.6860 ( 3314 PWs) bands (ev): -47.5053 -47.5053 -22.4928 -22.4926 -19.5702 -19.5678 -19.4060 -19.4044 -19.3691 -19.3652 -17.8018 -17.8018 -7.8342 -7.8337 -4.6137 -4.6122 -4.4502 -4.4499 -4.1525 -4.1505 -0.0510 -0.0491 1.2102 1.2120 2.0101 2.0111 5.1518 5.1527 10.2526 10.2528 11.0564 11.0587 12.1573 12.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782-0.5067 ( 3309 PWs) bands (ev): -47.5058 -47.5058 -22.4997 -22.4996 -19.5759 -19.5694 -19.4111 -19.4053 -19.3663 -19.3639 -17.8065 -17.8060 -7.8680 -7.8677 -4.5178 -4.5155 -4.3903 -4.3874 -4.1518 -4.1502 0.1249 0.1266 1.1218 1.1268 2.0046 2.0106 5.4021 5.4028 9.7723 9.7728 10.5958 10.5970 11.9980 12.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782-0.3273 ( 3321 PWs) bands (ev): -47.5060 -47.5060 -22.5093 -22.5092 -19.5702 -19.5584 -19.4050 -19.3941 -19.3639 -19.3623 -17.8265 -17.8255 -7.8012 -7.8008 -4.6664 -4.6649 -4.2769 -4.2769 -4.0718 -4.0695 0.1837 0.1837 0.8680 0.8741 2.0386 2.0472 5.4897 5.4897 9.7273 9.7282 10.1574 10.1601 12.4824 12.4863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1782-0.1480 ( 3333 PWs) bands (ev): -47.5059 -47.5059 -22.5132 -22.5130 -19.5626 -19.5518 -19.3946 -19.3872 -19.3660 -19.3618 -17.8330 -17.8321 -7.6732 -7.6729 -4.8229 -4.8207 -4.3264 -4.3238 -3.9753 -3.9720 0.0428 0.0468 0.6772 0.6838 2.0579 2.0661 5.3658 5.3672 9.7608 9.7629 10.5591 10.5602 12.8732 12.8774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046 0.1561 ( 3326 PWs) bands (ev): -47.5050 -47.5050 -22.4883 -22.4882 -19.5789 -19.5726 -19.4155 -19.4095 -19.3718 -19.3679 -17.7770 -17.7763 -7.5401 -7.5400 -4.9403 -4.9382 -4.5072 -4.5038 -4.0017 -3.9986 -0.4135 -0.4111 0.7140 0.7177 2.1153 2.1196 4.9481 4.9498 10.4624 10.4650 12.2858 12.2879 12.6351 12.6368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046 0.3355 ( 3335 PWs) bands (ev): -47.5048 -47.5048 -22.4835 -22.4834 -19.5799 -19.5757 -19.4170 -19.4121 -19.3706 -19.3693 -17.7700 -17.7695 -7.5537 -7.5535 -4.9553 -4.9533 -4.5121 -4.5104 -4.0290 -4.0265 -0.4667 -0.4654 0.7951 0.7964 2.1151 2.1155 4.8534 4.8552 10.8031 10.8049 12.2101 12.2130 12.5350 12.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046 0.5148 ( 3332 PWs) bands (ev): -47.5049 -47.5049 -22.4843 -22.4841 -19.5734 -19.5694 -19.4094 -19.4055 -19.3731 -19.3681 -17.7925 -17.7920 -7.6680 -7.6676 -4.8301 -4.8280 -4.5145 -4.5120 -4.0557 -4.0517 -0.3179 -0.3149 0.9554 0.9601 2.0907 2.0953 4.9361 4.9379 10.8799 10.8817 11.6275 11.6292 12.4434 12.4462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046 0.6942 ( 3320 PWs) bands (ev): -47.5053 -47.5053 -22.4863 -22.4861 -19.5742 -19.5691 -19.4094 -19.4054 -19.3737 -19.3681 -17.8076 -17.8072 -7.8191 -7.8185 -4.6232 -4.6211 -4.4639 -4.4618 -4.1299 -4.1261 -0.0498 -0.0470 1.1463 1.1516 2.0367 2.0424 5.1763 5.1775 10.7693 10.7712 10.8433 10.8444 12.1886 12.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046-0.5612 ( 3301 PWs) bands (ev): -47.5057 -47.5057 -22.4884 -22.4883 -19.5807 -19.5792 -19.4157 -19.4139 -19.3703 -19.3673 -17.8060 -17.8060 -7.9222 -7.9218 -4.4203 -4.4184 -4.4143 -4.4142 -4.2055 -4.2031 0.1696 0.1712 1.2768 1.2783 1.9805 1.9811 5.4452 5.4458 10.1410 10.1414 10.6995 10.7009 11.3675 11.3690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046-0.3819 ( 3319 PWs) bands (ev): -47.5059 -47.5059 -22.4933 -22.4932 -19.5830 -19.5746 -19.4179 -19.4093 -19.3673 -19.3670 -17.8132 -17.8126 -7.9146 -7.9143 -4.4750 -4.4726 -4.3178 -4.3177 -4.1861 -4.1833 0.2401 0.2401 1.1526 1.1589 2.0132 2.0213 5.5518 5.5519 9.9614 9.9626 10.3023 10.3049 11.6128 11.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046-0.2026 ( 3321 PWs) bands (ev): -47.5058 -47.5058 -22.4981 -22.4979 -19.5743 -19.5622 -19.4092 -19.3982 -19.3695 -19.3660 -17.8247 -17.8238 -7.7976 -7.7972 -4.6182 -4.6154 -4.3760 -4.3730 -4.0841 -4.0799 0.1057 0.1091 0.9059 0.9137 2.0743 2.0842 5.4210 5.4217 10.0053 10.0065 10.5737 10.5753 12.1635 12.1654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3046-0.0232 ( 3329 PWs) bands (ev): -47.5054 -47.5054 -22.4960 -22.4958 -19.5718 -19.5626 -19.4059 -19.3992 -19.3728 -19.3665 -17.8096 -17.8087 -7.6406 -7.6403 -4.7973 -4.7948 -4.4758 -4.4715 -4.0019 -3.9975 -0.1820 -0.1773 0.7511 0.7584 2.1030 2.1112 5.1697 5.1711 10.1403 10.1429 11.4842 11.4857 12.5551 12.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5801-0.7174 ( 3346 PWs) bands (ev): -47.5048 -47.5048 -22.4807 -22.4807 -19.5818 -19.5818 -19.4182 -19.4182 -19.3714 -19.3714 -17.7655 -17.7655 -7.5272 -7.5272 -4.9657 -4.9657 -4.5142 -4.5142 -4.0170 -4.0170 -0.5018 -0.5018 0.7458 0.7458 2.1313 2.1313 4.8775 4.8775 10.8082 10.8082 12.2151 12.2151 12.6206 12.6206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5801-0.5380 ( 3325 PWs) bands (ev): -47.5049 -47.5049 -22.4836 -22.4835 -19.5780 -19.5741 -19.4140 -19.4108 -19.3739 -19.3692 -17.7836 -17.7831 -7.5906 -7.5903 -4.8766 -4.8764 -4.5250 -4.5217 -4.0200 -4.0162 -0.3930 -0.3899 0.8003 0.8053 2.1213 2.1263 4.9613 4.9619 10.6504 10.6520 12.1613 12.1648 12.3754 12.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5801-0.3587 ( 3322 PWs) bands (ev): -47.5053 -47.5053 -22.4877 -22.4874 -19.5749 -19.5669 -19.4096 -19.4033 -19.3749 -19.3685 -17.8107 -17.8100 -7.7430 -7.7425 -4.6648 -4.6643 -4.4973 -4.4932 -4.0747 -4.0699 -0.1121 -0.1080 0.9490 0.9565 2.0913 2.0997 5.1873 5.1881 10.4160 10.4177 11.4317 11.4336 12.0102 12.0131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5801-0.1793 ( 3308 PWs) bands (ev): -47.5057 -47.5057 -22.4877 -22.4876 -19.5818 -19.5741 -19.4171 -19.4094 -19.3716 -19.3681 -17.8137 -17.8131 -7.8946 -7.8942 -4.4670 -4.4649 -4.4073 -4.4040 -4.1748 -4.1706 0.1620 0.1642 1.1659 1.1725 2.0262 2.0342 5.4532 5.4538 10.3335 10.3341 10.5479 10.5497 11.6368 11.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5801-1.4347 ( 3300 PWs) bands (ev): -47.5059 -47.5059 -22.4865 -22.4865 -19.5852 -19.5852 -19.4189 -19.4189 -19.3687 -19.3687 -17.8076 -17.8076 -7.9571 -7.9571 -4.4019 -4.4019 -4.3344 -4.3344 -4.2280 -4.2280 0.2630 0.2630 1.3093 1.3093 1.9723 1.9723 5.5785 5.5785 10.1333 10.1333 10.5064 10.5064 11.0673 11.0673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.8277 ev ! total energy = -182.56141702 Ry Harris-Foulkes estimate = -182.56141702 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -121.52719866 Ry hartree contribution = 70.83132872 Ry xc contribution = -35.40189201 Ry ewald contribution = -96.46365507 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaNO2.save init_run : 7.75s CPU 26.74s WALL ( 1 calls) electrons : 283.18s CPU 287.69s WALL ( 1 calls) Called by init_run: wfcinit : 6.00s CPU 10.40s WALL ( 1 calls) potinit : 0.51s CPU 3.41s WALL ( 1 calls) Called by electrons: c_bands : 248.74s CPU 250.37s WALL ( 12 calls) sum_band : 33.16s CPU 34.00s WALL ( 12 calls) v_of_rho : 0.20s CPU 1.48s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.20s CPU 0.79s WALL ( 13 calls) newd : 0.31s CPU 1.20s WALL ( 13 calls) mix_rho : 0.51s CPU 1.54s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.66s WALL ( 4900 calls) cegterg : 242.86s CPU 243.98s WALL ( 2352 calls) Called by sum_band: sum_band:bec : 0.48s CPU 1.18s WALL ( 2352 calls) addusdens : 0.17s CPU 0.26s WALL ( 12 calls) Called by *egterg: h_psi : 157.34s CPU 161.59s WALL ( 9632 calls) s_psi : 4.25s CPU 4.75s WALL ( 9632 calls) g_psi : 0.19s CPU 0.28s WALL ( 7084 calls) cdiaghg : 47.33s CPU 47.39s WALL ( 9436 calls) cegterg:over : 15.95s CPU 13.85s WALL ( 7084 calls) cegterg:upda : 0.93s CPU 3.03s WALL ( 7084 calls) cegterg:last : 0.47s CPU 1.28s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 143.03s CPU 146.35s WALL ( 9632 calls) h_psi:vnl : 14.15s CPU 14.87s WALL ( 9632 calls) add_vuspsi : 2.01s CPU 4.14s WALL ( 9632 calls) General routines calbec : 16.09s CPU 13.60s WALL ( 11984 calls) fft : 0.88s CPU 2.26s WALL ( 387 calls) ffts : 0.12s CPU 0.86s WALL ( 100 calls) fftw : 164.63s CPU 166.89s WALL ( 999708 calls) interpolate : 0.16s CPU 0.90s WALL ( 100 calls) Parallel routines fft_scatter : 108.54s CPU 110.44s WALL ( 1000195 calls) PWSCF : 5m 6.42s CPU 6m30.96s WALL This run was terminated on: 0:14: 4 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=