Program PWSCF v.5.1.1 starts on 21Jul2015 at 7: 2:14 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 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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 46 23 7 1376 494 85 Max 47 24 8 1379 504 90 Sum 2255 1143 355 66163 23913 4147 bravais-lattice index = 14 lattice parameter (alat) = 10.0688 a.u. unit-cell volume = 486.5516 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.068803 celldm(2)= 1.000000 celldm(3)= 0.686726 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.719894 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.719894 0.694084 0.000000 ) a(3) = ( 0.000000 0.000000 0.686726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.037186 -0.000000 ) b(2) = ( 0.000000 1.440748 -0.000000 ) b(3) = ( 0.000000 0.000000 1.456185 ) PseudoPot. # 1 for Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Sc 11.00 44.95590 Sc( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2080264), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.4160529), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.6240793), wk = 0.0058309 k( 5) = ( 0.0000000 0.2058211 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.2058211 0.2080264), wk = 0.0058309 k( 7) = ( 0.0000000 0.2058211 0.4160529), wk = 0.0058309 k( 8) = ( 0.0000000 0.2058211 0.6240793), wk = 0.0058309 k( 9) = ( 0.0000000 0.4116423 -0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.4116423 0.2080264), wk = 0.0058309 k( 11) = ( 0.0000000 0.4116423 0.4160529), wk = 0.0058309 k( 12) = ( 0.0000000 0.4116423 0.6240793), wk = 0.0058309 k( 13) = ( 0.0000000 0.6174634 -0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.6174634 0.2080264), wk = 0.0058309 k( 15) = ( 0.0000000 0.6174634 0.4160529), wk = 0.0058309 k( 16) = ( 0.0000000 0.6174634 0.6240793), wk = 0.0058309 k( 17) = ( 0.1428571 0.1481694 -0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.1481694 0.2080264), wk = 0.0058309 k( 19) = ( 0.1428571 0.1481694 0.4160529), wk = 0.0058309 k( 20) = ( 0.1428571 0.1481694 0.6240793), wk = 0.0058309 k( 21) = ( 0.1428571 0.3539905 -0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.3539905 0.2080264), wk = 0.0058309 k( 23) = ( 0.1428571 0.3539905 0.4160529), wk = 0.0058309 k( 24) = ( 0.1428571 0.3539905 0.6240793), wk = 0.0058309 k( 25) = ( 0.1428571 0.5598117 -0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.5598117 0.2080264), wk = 0.0058309 k( 27) = ( 0.1428571 0.5598117 0.4160529), wk = 0.0058309 k( 28) = ( 0.1428571 0.5598117 0.6240793), wk = 0.0058309 k( 29) = ( 0.1428571 0.7656328 -0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.7656328 0.2080264), wk = 0.0058309 k( 31) = ( 0.1428571 0.7656328 0.4160529), wk = 0.0058309 k( 32) = ( 0.1428571 0.7656328 0.6240793), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4692940 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4692940 0.2080264), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4692940 0.4160529), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4692940 0.6240793), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2634728 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2634728 0.2080264), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2634728 0.4160529), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2634728 0.6240793), wk = 0.0058309 k( 41) = ( 0.1428571 -0.0576517 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.0576517 0.2080264), wk = 0.0058309 k( 43) = ( 0.1428571 -0.0576517 0.4160529), wk = 0.0058309 k( 44) = ( 0.1428571 -0.0576517 0.6240793), wk = 0.0058309 k( 45) = ( 0.2857143 0.2963388 -0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.2963388 0.2080264), wk = 0.0058309 k( 47) = ( 0.2857143 0.2963388 0.4160529), wk = 0.0058309 k( 48) = ( 0.2857143 0.2963388 0.6240793), wk = 0.0058309 k( 49) = ( 0.2857143 0.5021600 -0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.5021600 0.2080264), wk = 0.0058309 k( 51) = ( 0.2857143 0.5021600 0.4160529), wk = 0.0058309 k( 52) = ( 0.2857143 0.5021600 0.6240793), wk = 0.0058309 k( 53) = ( 0.2857143 0.7079811 -0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.7079811 0.2080264), wk = 0.0058309 k( 55) = ( 0.2857143 0.7079811 0.4160529), wk = 0.0058309 k( 56) = ( 0.2857143 0.7079811 0.6240793), wk = 0.0058309 k( 57) = ( 0.2857143 0.9138022 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.9138022 0.2080264), wk = 0.0058309 k( 59) = ( 0.2857143 0.9138022 0.4160529), wk = 0.0058309 k( 60) = ( 0.2857143 0.9138022 0.6240793), wk = 0.0058309 k( 61) = ( 0.2857143 -0.3211246 0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.3211246 0.2080264), wk = 0.0058309 k( 63) = ( 0.2857143 -0.3211246 0.4160529), wk = 0.0058309 k( 64) = ( 0.2857143 -0.3211246 0.6240793), wk = 0.0058309 k( 65) = ( 0.2857143 -0.1153034 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.1153034 0.2080264), wk = 0.0058309 k( 67) = ( 0.2857143 -0.1153034 0.4160529), wk = 0.0058309 k( 68) = ( 0.2857143 -0.1153034 0.6240793), wk = 0.0058309 k( 69) = ( 0.2857143 0.0905177 -0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 0.0905177 0.2080264), wk = 0.0058309 k( 71) = ( 0.2857143 0.0905177 0.4160529), wk = 0.0058309 k( 72) = ( 0.2857143 0.0905177 0.6240793), wk = 0.0058309 k( 73) = ( 0.4285714 0.4445082 -0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.4445082 0.2080264), wk = 0.0058309 k( 75) = ( 0.4285714 0.4445082 0.4160529), wk = 0.0058309 k( 76) = ( 0.4285714 0.4445082 0.6240793), wk = 0.0058309 k( 77) = ( 0.4285714 0.6503294 -0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.6503294 0.2080264), wk = 0.0058309 k( 79) = ( 0.4285714 0.6503294 0.4160529), wk = 0.0058309 k( 80) = ( 0.4285714 0.6503294 0.6240793), wk = 0.0058309 k( 81) = ( 0.4285714 0.8561505 -0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.8561505 0.2080264), wk = 0.0058309 k( 83) = ( 0.4285714 0.8561505 0.4160529), wk = 0.0058309 k( 84) = ( 0.4285714 0.8561505 0.6240793), wk = 0.0058309 k( 85) = ( 0.4285714 1.0619716 -0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 1.0619716 0.2080264), wk = 0.0058309 k( 87) = ( 0.4285714 1.0619716 0.4160529), wk = 0.0058309 k( 88) = ( 0.4285714 1.0619716 0.6240793), wk = 0.0058309 k( 89) = ( 0.4285714 -0.1729552 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.1729552 0.2080264), wk = 0.0058309 k( 91) = ( 0.4285714 -0.1729552 0.4160529), wk = 0.0058309 k( 92) = ( 0.4285714 -0.1729552 0.6240793), wk = 0.0058309 k( 93) = ( 0.4285714 0.0328660 -0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 0.0328660 0.2080264), wk = 0.0058309 k( 95) = ( 0.4285714 0.0328660 0.4160529), wk = 0.0058309 k( 96) = ( 0.4285714 0.0328660 0.6240793), wk = 0.0058309 k( 97) = ( 0.4285714 0.2386871 -0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 0.2386871 0.2080264), wk = 0.0058309 k( 99) = ( 0.4285714 0.2386871 0.4160529), wk = 0.0058309 k( 100) = ( 0.4285714 0.2386871 0.6240793), wk = 0.0058309 k( 101) = ( 0.0000000 -0.2058211 0.2080264), wk = 0.0058309 k( 102) = ( 0.0000000 -0.2058211 0.4160529), wk = 0.0058309 k( 103) = ( 0.0000000 -0.2058211 0.6240793), wk = 0.0058309 k( 104) = ( 0.0000000 -0.4116423 0.2080264), wk = 0.0058309 k( 105) = ( 0.0000000 -0.4116423 0.4160529), wk = 0.0058309 k( 106) = ( 0.0000000 -0.4116423 0.6240793), wk = 0.0058309 k( 107) = ( 0.0000000 -0.6174634 0.2080264), wk = 0.0058309 k( 108) = ( 0.0000000 -0.6174634 0.4160529), wk = 0.0058309 k( 109) = ( 0.0000000 -0.6174634 0.6240793), wk = 0.0058309 k( 110) = ( -0.1428571 -0.1481694 0.2080264), wk = 0.0058309 k( 111) = ( -0.1428571 -0.1481694 0.4160529), wk = 0.0058309 k( 112) = ( -0.1428571 -0.1481694 0.6240793), wk = 0.0058309 k( 113) = ( -0.1428571 -0.3539905 0.2080264), wk = 0.0058309 k( 114) = ( -0.1428571 -0.3539905 0.4160529), wk = 0.0058309 k( 115) = ( -0.1428571 -0.3539905 0.6240793), wk = 0.0058309 k( 116) = ( -0.1428571 -0.5598117 0.2080264), wk = 0.0058309 k( 117) = ( -0.1428571 -0.5598117 0.4160529), wk = 0.0058309 k( 118) = ( -0.1428571 -0.5598117 0.6240793), wk = 0.0058309 k( 119) = ( -0.1428571 -0.7656328 0.2080264), wk = 0.0058309 k( 120) = ( -0.1428571 -0.7656328 0.4160529), wk = 0.0058309 k( 121) = ( -0.1428571 -0.7656328 0.6240793), wk = 0.0058309 k( 122) = ( -0.1428571 0.4692940 0.2080264), wk = 0.0058309 k( 123) = ( -0.1428571 0.4692940 0.4160529), wk = 0.0058309 k( 124) = ( -0.1428571 0.4692940 0.6240793), wk = 0.0058309 k( 125) = ( -0.1428571 0.2634728 0.2080264), wk = 0.0058309 k( 126) = ( -0.1428571 0.2634728 0.4160529), wk = 0.0058309 k( 127) = ( -0.1428571 0.2634728 0.6240793), wk = 0.0058309 k( 128) = ( -0.1428571 0.0576517 0.2080264), wk = 0.0058309 k( 129) = ( -0.1428571 0.0576517 0.4160529), wk = 0.0058309 k( 130) = ( -0.1428571 0.0576517 0.6240793), wk = 0.0058309 k( 131) = ( -0.2857143 -0.2963388 0.2080264), wk = 0.0058309 k( 132) = ( -0.2857143 -0.2963388 0.4160529), wk = 0.0058309 k( 133) = ( -0.2857143 -0.2963388 0.6240793), wk = 0.0058309 k( 134) = ( -0.2857143 -0.5021600 0.2080264), wk = 0.0058309 k( 135) = ( -0.2857143 -0.5021600 0.4160529), wk = 0.0058309 k( 136) = ( -0.2857143 -0.5021600 0.6240793), wk = 0.0058309 k( 137) = ( -0.2857143 -0.7079811 0.2080264), wk = 0.0058309 k( 138) = ( -0.2857143 -0.7079811 0.4160529), wk = 0.0058309 k( 139) = ( -0.2857143 -0.7079811 0.6240793), wk = 0.0058309 k( 140) = ( -0.2857143 -0.9138022 0.2080264), wk = 0.0058309 k( 141) = ( -0.2857143 -0.9138022 0.4160529), wk = 0.0058309 k( 142) = ( -0.2857143 -0.9138022 0.6240793), wk = 0.0058309 k( 143) = ( -0.2857143 0.3211246 0.2080264), wk = 0.0058309 k( 144) = ( -0.2857143 0.3211246 0.4160529), wk = 0.0058309 k( 145) = ( -0.2857143 0.3211246 0.6240793), wk = 0.0058309 k( 146) = ( -0.2857143 0.1153034 0.2080264), wk = 0.0058309 k( 147) = ( -0.2857143 0.1153034 0.4160529), wk = 0.0058309 k( 148) = ( -0.2857143 0.1153034 0.6240793), wk = 0.0058309 k( 149) = ( -0.2857143 -0.0905177 0.2080264), wk = 0.0058309 k( 150) = ( -0.2857143 -0.0905177 0.4160529), wk = 0.0058309 k( 151) = ( -0.2857143 -0.0905177 0.6240793), wk = 0.0058309 k( 152) = ( -0.4285714 -0.4445082 0.2080264), wk = 0.0058309 k( 153) = ( -0.4285714 -0.4445082 0.4160529), wk = 0.0058309 k( 154) = ( -0.4285714 -0.4445082 0.6240793), wk = 0.0058309 k( 155) = ( -0.4285714 -0.6503294 0.2080264), wk = 0.0058309 k( 156) = ( -0.4285714 -0.6503294 0.4160529), wk = 0.0058309 k( 157) = ( -0.4285714 -0.6503294 0.6240793), wk = 0.0058309 k( 158) = ( -0.4285714 -0.8561505 0.2080264), wk = 0.0058309 k( 159) = ( -0.4285714 -0.8561505 0.4160529), wk = 0.0058309 k( 160) = ( -0.4285714 -0.8561505 0.6240793), wk = 0.0058309 k( 161) = ( -0.4285714 -1.0619716 0.2080264), wk = 0.0058309 k( 162) = ( -0.4285714 -1.0619716 0.4160529), wk = 0.0058309 k( 163) = ( -0.4285714 -1.0619716 0.6240793), wk = 0.0058309 k( 164) = ( -0.4285714 0.1729552 0.2080264), wk = 0.0058309 k( 165) = ( -0.4285714 0.1729552 0.4160529), wk = 0.0058309 k( 166) = ( -0.4285714 0.1729552 0.6240793), wk = 0.0058309 k( 167) = ( -0.4285714 -0.0328660 0.2080264), wk = 0.0058309 k( 168) = ( -0.4285714 -0.0328660 0.4160529), wk = 0.0058309 k( 169) = ( -0.4285714 -0.0328660 0.6240793), wk = 0.0058309 k( 170) = ( -0.4285714 -0.2386871 0.2080264), wk = 0.0058309 k( 171) = ( -0.4285714 -0.2386871 0.4160529), wk = 0.0058309 k( 172) = ( -0.4285714 -0.2386871 0.6240793), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0058309 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 16) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 17) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 18) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0058309 k( 19) = ( 0.1428571 0.0000000 0.2857143), wk = 0.0058309 k( 20) = ( 0.1428571 0.0000000 0.4285714), wk = 0.0058309 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0058309 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 31) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 38) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 39) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 40) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 45) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 46) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0058309 k( 47) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0058309 k( 48) = ( 0.2857143 0.0000000 0.4285714), wk = 0.0058309 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 52) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 55) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 56) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 57) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 59) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 60) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 61) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0058309 k( 62) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 63) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 64) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 74) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 75) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 76) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0058309 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 79) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 80) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0058309 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 83) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 84) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0058309 k( 86) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 87) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 88) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 89) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 100) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 101) = ( 0.0000000 -0.1428571 0.1428571), wk = 0.0058309 k( 102) = ( 0.0000000 -0.1428571 0.2857143), wk = 0.0058309 k( 103) = ( 0.0000000 -0.1428571 0.4285714), wk = 0.0058309 k( 104) = ( 0.0000000 -0.2857143 0.1428571), wk = 0.0058309 k( 105) = ( 0.0000000 -0.2857143 0.2857143), wk = 0.0058309 k( 106) = ( 0.0000000 -0.2857143 0.4285714), wk = 0.0058309 k( 107) = ( 0.0000000 -0.4285714 0.1428571), wk = 0.0058309 k( 108) = ( 0.0000000 -0.4285714 0.2857143), wk = 0.0058309 k( 109) = ( 0.0000000 -0.4285714 0.4285714), wk = 0.0058309 k( 110) = ( -0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 111) = ( -0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 112) = ( -0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 113) = ( -0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 114) = ( -0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 115) = ( -0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 116) = ( -0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 117) = ( -0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 118) = ( -0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 119) = ( -0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 120) = ( -0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 121) = ( -0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 122) = ( -0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 123) = ( -0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 124) = ( -0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 125) = ( -0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 126) = ( -0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 127) = ( -0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 128) = ( -0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 129) = ( -0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 130) = ( -0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 131) = ( -0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 132) = ( -0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 133) = ( -0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 134) = ( -0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 135) = ( -0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 136) = ( -0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 137) = ( -0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 138) = ( -0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 139) = ( -0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 140) = ( -0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 141) = ( -0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 142) = ( -0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 143) = ( -0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 144) = ( -0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 145) = ( -0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 146) = ( -0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 147) = ( -0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 148) = ( -0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 149) = ( -0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 150) = ( -0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 151) = ( -0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 152) = ( -0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 153) = ( -0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 154) = ( -0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 155) = ( -0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 156) = ( -0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 157) = ( -0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 158) = ( -0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 159) = ( -0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 160) = ( -0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 161) = ( -0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 162) = ( -0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 163) = ( -0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 164) = ( -0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 165) = ( -0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 166) = ( -0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 167) = ( -0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 168) = ( -0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 169) = ( -0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 170) = ( -0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 171) = ( -0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 172) = ( -0.4285714 0.1428571 0.4285714), wk = 0.0058309 Dense grid: 66163 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 23913 G-vectors FFT dimensions: ( 45, 45, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 150, 38) NL pseudopotentials 0.11 Mb ( 75, 96) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1379) G-vector shells 0.01 Mb ( 713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 150, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 29.99377, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 5.7 total cpu time spent up to now is 112.2 secs total energy = -216.45002454 Ry Harris-Foulkes estimate = -216.47860024 Ry estimated scf accuracy < 0.07836088 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 1.1 total cpu time spent up to now is 129.8 secs total energy = -216.44467466 Ry Harris-Foulkes estimate = -216.45432077 Ry estimated scf accuracy < 0.02110780 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 5.4 total cpu time spent up to now is 169.7 secs total energy = -216.45957829 Ry Harris-Foulkes estimate = -216.46849465 Ry estimated scf accuracy < 0.03718752 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 186.8 secs total energy = -216.44723701 Ry Harris-Foulkes estimate = -216.46026547 Ry estimated scf accuracy < 0.02004694 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 5.1 total cpu time spent up to now is 223.6 secs total energy = -216.45894824 Ry Harris-Foulkes estimate = -216.46519517 Ry estimated scf accuracy < 0.02207938 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 240.6 secs total energy = -216.45386429 Ry Harris-Foulkes estimate = -216.45950922 Ry estimated scf accuracy < 0.00997575 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 5.2 total cpu time spent up to now is 277.3 secs total energy = -216.45847302 Ry Harris-Foulkes estimate = -216.46048211 Ry estimated scf accuracy < 0.00478718 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 1.6 total cpu time spent up to now is 295.3 secs total energy = -216.45848139 Ry Harris-Foulkes estimate = -216.45879346 Ry estimated scf accuracy < 0.00102474 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 6.4 total cpu time spent up to now is 336.5 secs total energy = -216.45924626 Ry Harris-Foulkes estimate = -216.45927102 Ry estimated scf accuracy < 0.00018270 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-07, avg # of iterations = 1.4 total cpu time spent up to now is 354.1 secs total energy = -216.45922215 Ry Harris-Foulkes estimate = -216.45924910 Ry estimated scf accuracy < 0.00013496 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 1.6 total cpu time spent up to now is 372.0 secs total energy = -216.45922282 Ry Harris-Foulkes estimate = -216.45922579 Ry estimated scf accuracy < 0.00007338 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.1 total cpu time spent up to now is 390.8 secs total energy = -216.45922522 Ry Harris-Foulkes estimate = -216.45922504 Ry estimated scf accuracy < 0.00005653 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.5 total cpu time spent up to now is 410.4 secs total energy = -216.45921814 Ry Harris-Foulkes estimate = -216.45922742 Ry estimated scf accuracy < 0.00004264 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.4 total cpu time spent up to now is 429.7 secs total energy = -216.45921571 Ry Harris-Foulkes estimate = -216.45922013 Ry estimated scf accuracy < 0.00001911 Ry iteration # 15 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 4.7 total cpu time spent up to now is 457.5 secs total energy = -216.45922156 Ry Harris-Foulkes estimate = -216.45922171 Ry estimated scf accuracy < 0.00000040 Ry iteration # 16 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 5.8 total cpu time spent up to now is 493.6 secs total energy = -216.45922209 Ry Harris-Foulkes estimate = -216.45922201 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 6.0 total cpu time spent up to now is 534.5 secs total energy = -216.45922193 Ry Harris-Foulkes estimate = -216.45922247 Ry estimated scf accuracy < 0.00000172 Ry iteration # 18 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 5.7 total cpu time spent up to now is 575.2 secs total energy = -216.45922190 Ry Harris-Foulkes estimate = -216.45922206 Ry estimated scf accuracy < 0.00000021 Ry iteration # 19 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 5.4 total cpu time spent up to now is 615.3 secs total energy = -216.45922203 Ry Harris-Foulkes estimate = -216.45922207 Ry estimated scf accuracy < 0.00000024 Ry iteration # 20 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 3.7 total cpu time spent up to now is 638.2 secs total energy = -216.45922199 Ry Harris-Foulkes estimate = -216.45922203 Ry estimated scf accuracy < 0.00000012 Ry iteration # 21 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 4.8 total cpu time spent up to now is 668.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2999 PWs) bands (ev): -38.7414 -38.7414 -38.7047 -38.7047 -17.7672 -17.7672 -17.6552 -17.6552 -17.2945 -17.2945 -17.2187 -17.2187 -17.1710 -17.1710 -17.1112 -17.1112 -0.4872 -0.4872 4.5446 4.5446 7.2403 7.2403 8.2419 8.2419 8.9302 8.9302 9.3414 9.3414 10.5513 10.5513 11.1551 11.1551 11.8891 11.8891 12.3815 12.3816 12.4378 12.4378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2080 ( 2994 PWs) bands (ev): -38.7386 -38.7386 -38.7056 -38.7056 -17.7639 -17.7639 -17.6633 -17.6633 -17.2878 -17.2878 -17.2239 -17.2239 -17.1767 -17.1767 -17.1266 -17.1266 -0.2617 -0.2617 4.6005 4.6005 7.4012 7.4012 7.4146 7.4146 8.2579 8.2579 10.4014 10.4014 10.4267 10.4267 10.4741 10.4741 11.7301 11.7301 12.4293 12.4293 12.8167 12.8169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9964 0.9964 0.8944 0.8944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4161 ( 3006 PWs) bands (ev): -38.7314 -38.7314 -38.7085 -38.7085 -17.7543 -17.7543 -17.6854 -17.6854 -17.2691 -17.2691 -17.2316 -17.2316 -17.1927 -17.1927 -17.1635 -17.1635 0.4008 0.4008 4.1861 4.1861 6.4754 6.4754 7.8101 7.8101 8.3261 8.3261 9.5749 9.5749 9.7008 9.7008 10.4122 10.4122 12.2014 12.2014 12.6395 12.6395 12.9409 12.9409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6241 ( 3012 PWs) bands (ev): -38.7224 -38.7224 -38.7142 -38.7142 -17.7380 -17.7380 -17.7135 -17.7135 -17.2428 -17.2428 -17.2279 -17.2279 -17.2152 -17.2152 -17.2026 -17.2026 1.4584 1.4584 2.8245 2.8245 7.0018 7.0018 7.8915 7.8915 8.5141 8.5141 8.9114 8.9114 9.0890 9.0890 9.6611 9.6611 13.0245 13.0245 13.2083 13.2083 13.2973 13.2973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2058-0.0000 ( 2992 PWs) bands (ev): -38.7397 -38.7397 -38.7058 -38.7058 -17.7648 -17.7648 -17.6635 -17.6635 -17.2913 -17.2913 -17.2199 -17.2199 -17.1770 -17.1770 -17.1142 -17.1142 -0.3350 -0.3350 4.6037 4.6037 6.8538 6.8538 8.2431 8.2431 8.8226 8.8226 9.2309 9.2309 10.8458 10.8458 11.0701 11.0701 11.5257 11.5257 11.9010 11.9010 12.6681 12.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2058 0.2080 ( 2999 PWs) bands (ev): -38.7370 -38.7370 -38.7065 -38.7065 -17.7620 -17.7620 -17.6709 -17.6709 -17.2858 -17.2858 -17.2241 -17.2241 -17.1838 -17.1838 -17.1279 -17.1279 -0.1165 -0.1165 4.6469 4.6469 6.9804 6.9804 7.5076 7.5076 8.2640 8.2640 9.5616 9.5616 10.5881 10.5881 11.0208 11.0208 11.7939 11.7939 12.0879 12.0879 12.8488 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2058 0.4161 ( 3000 PWs) bands (ev): -38.7302 -38.7302 -38.7091 -38.7091 -17.7538 -17.7538 -17.6913 -17.6913 -17.2714 -17.2714 -17.2289 -17.2289 -17.2026 -17.2026 -17.1597 -17.1597 0.5258 0.5258 4.2142 4.2142 6.4874 6.4874 7.5713 7.5713 8.2717 8.2717 9.2486 9.2486 9.7013 9.7013 10.5234 10.5234 12.4845 12.4845 12.5963 12.5963 13.1610 13.1610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1837 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2058 0.6241 ( 3008 PWs) bands (ev): -38.7218 -38.7218 -38.7142 -38.7142 -17.7395 -17.7395 -17.7172 -17.7172 -17.2528 -17.2528 -17.2300 -17.2300 -17.2176 -17.2176 -17.1929 -17.1929 1.5530 1.5530 2.8830 2.8830 6.9691 6.9691 7.8130 7.8130 8.2436 8.2436 8.7411 8.7411 9.2708 9.2708 9.8014 9.8014 12.9154 12.9154 13.2010 13.2010 13.3138 13.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4116-0.0000 ( 2994 PWs) bands (ev): -38.7353 -38.7353 -38.7087 -38.7087 -17.7581 -17.7581 -17.6839 -17.6839 -17.2841 -17.2841 -17.2237 -17.2237 -17.1876 -17.1876 -17.1221 -17.1221 0.0442 0.0442 4.7031 4.7031 6.2453 6.2453 8.0313 8.0313 8.5654 8.5654 8.8243 8.8243 11.0552 11.0552 11.1277 11.1277 11.7526 11.7526 11.8530 11.8530 12.1191 12.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4116 0.2080 ( 2981 PWs) bands (ev): -38.7330 -38.7330 -38.7091 -38.7091 -17.7565 -17.7565 -17.6897 -17.6897 -17.2821 -17.2821 -17.2253 -17.2253 -17.1956 -17.1956 -17.1327 -17.1327 0.2440 0.2440 4.7226 4.7226 6.3787 6.3787 7.5346 7.5346 8.1285 8.1285 8.8580 8.8580 10.5676 10.5676 11.1983 11.1983 11.9171 11.9171 12.2822 12.2822 12.5508 12.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4116 0.4161 ( 2993 PWs) bands (ev): -38.7272 -38.7272 -38.7107 -38.7107 -17.7518 -17.7518 -17.7056 -17.7056 -17.2769 -17.2769 -17.2279 -17.2279 -17.2127 -17.2127 -17.1573 -17.1573 0.8338 0.8338 4.2632 4.2632 6.4470 6.4470 7.1682 7.1682 8.1268 8.1268 8.7240 8.7240 9.7938 9.7938 10.6270 10.6270 12.5320 12.5320 12.9662 12.9663 13.0282 13.0282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4116 0.6241 ( 3002 PWs) bands (ev): -38.7202 -38.7202 -38.7143 -38.7143 -17.7425 -17.7425 -17.7260 -17.7260 -17.2666 -17.2666 -17.2471 -17.2471 -17.2060 -17.2060 -17.1841 -17.1841 1.7829 1.7829 3.0185 3.0185 6.8925 6.8925 7.6319 7.6319 7.7929 7.7929 8.4140 8.4140 9.5732 9.5732 10.0292 10.0292 12.7426 12.7426 12.8642 12.8642 13.4819 13.4825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6175-0.0000 ( 2979 PWs) bands (ev): -38.7308 -38.7308 -38.7120 -38.7120 -17.7497 -17.7497 -17.7039 -17.7039 -17.2772 -17.2772 -17.2315 -17.2315 -17.1897 -17.1897 -17.1304 -17.1304 0.4003 0.4003 4.6801 4.6801 5.9833 5.9833 7.4610 7.4610 8.3616 8.3616 8.8522 8.8522 10.8088 10.8088 11.2675 11.2675 11.7925 11.7925 12.1506 12.1506 12.5831 12.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6175 0.2080 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7120 -38.7120 -17.7494 -17.7494 -17.7079 -17.7079 -17.2791 -17.2791 -17.2315 -17.2315 -17.1970 -17.1970 -17.1389 -17.1389 0.5810 0.5810 4.7066 4.7066 6.0479 6.0479 7.5417 7.5417 7.7154 7.7154 8.7401 8.7401 10.4656 10.4656 11.0537 11.0537 12.2426 12.2426 12.3288 12.3288 12.7135 12.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6175 0.4161 ( 2994 PWs) bands (ev): -38.7242 -38.7242 -38.7125 -38.7125 -17.7483 -17.7483 -17.7194 -17.7194 -17.2813 -17.2813 -17.2382 -17.2382 -17.2061 -17.2061 -17.1588 -17.1588 1.1179 1.1179 4.2750 4.2750 6.2454 6.2454 7.1330 7.1330 7.9054 7.9054 8.4301 8.4301 9.8522 9.8522 10.6152 10.6152 12.4976 12.4976 12.7516 12.7516 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6175 0.6241 ( 2996 PWs) bands (ev): -38.7188 -38.7188 -38.7146 -38.7146 -17.7442 -17.7442 -17.7338 -17.7338 -17.2754 -17.2754 -17.2584 -17.2584 -17.1980 -17.1980 -17.1804 -17.1804 1.9897 1.9897 3.1303 3.1303 6.7842 6.7842 7.4595 7.4595 7.5800 7.5800 8.1971 8.1971 9.6758 9.6758 10.1129 10.1129 12.7419 12.7419 12.8814 12.8814 13.5407 13.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1482-0.0000 ( 2992 PWs) bands (ev): -38.7397 -38.7397 -38.7058 -38.7058 -17.7648 -17.7648 -17.6635 -17.6635 -17.2913 -17.2913 -17.2199 -17.2199 -17.1770 -17.1770 -17.1142 -17.1142 -0.3350 -0.3350 4.6037 4.6037 6.8538 6.8538 8.2431 8.2431 8.8226 8.8226 9.2309 9.2309 10.8458 10.8458 11.0701 11.0701 11.5257 11.5257 11.9010 11.9010 12.6681 12.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1482 0.2080 ( 2999 PWs) bands (ev): -38.7370 -38.7370 -38.7065 -38.7065 -17.7620 -17.7620 -17.6709 -17.6709 -17.2858 -17.2858 -17.2241 -17.2241 -17.1838 -17.1838 -17.1279 -17.1279 -0.1165 -0.1165 4.6469 4.6469 6.9804 6.9804 7.5076 7.5076 8.2640 8.2640 9.5616 9.5616 10.5881 10.5881 11.0208 11.0208 11.7939 11.7939 12.0879 12.0879 12.8488 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1482 0.4161 ( 3000 PWs) bands (ev): -38.7302 -38.7302 -38.7091 -38.7091 -17.7538 -17.7538 -17.6913 -17.6913 -17.2714 -17.2714 -17.2289 -17.2289 -17.2026 -17.2026 -17.1597 -17.1597 0.5258 0.5258 4.2142 4.2142 6.4874 6.4874 7.5713 7.5713 8.2717 8.2717 9.2486 9.2486 9.7013 9.7013 10.5234 10.5234 12.4845 12.4845 12.5963 12.5963 13.1609 13.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1837 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1482 0.6241 ( 3008 PWs) bands (ev): -38.7218 -38.7218 -38.7142 -38.7142 -17.7395 -17.7395 -17.7172 -17.7172 -17.2528 -17.2528 -17.2300 -17.2300 -17.2176 -17.2176 -17.1929 -17.1929 1.5530 1.5530 2.8830 2.8830 6.9691 6.9691 7.8130 7.8130 8.2436 8.2436 8.7411 8.7411 9.2708 9.2708 9.8014 9.8014 12.9154 12.9154 13.2009 13.2010 13.3138 13.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3540-0.0000 ( 2983 PWs) bands (ev): -38.7367 -38.7367 -38.7073 -38.7073 -17.7621 -17.7621 -17.6797 -17.6797 -17.2878 -17.2878 -17.2253 -17.2253 -17.1865 -17.1865 -17.1172 -17.1172 -0.0061 -0.0061 5.0317 5.0317 5.9094 5.9094 8.3300 8.3300 8.5192 8.5192 8.5962 8.5962 10.9324 10.9324 11.2640 11.2640 11.4558 11.4558 11.9657 11.9657 12.3209 12.3209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3540 0.2080 ( 2977 PWs) bands (ev): -38.7343 -38.7343 -38.7078 -38.7078 -17.7598 -17.7598 -17.6856 -17.6856 -17.2840 -17.2840 -17.2285 -17.2285 -17.1932 -17.1932 -17.1299 -17.1299 0.1948 0.1948 4.9597 4.9597 6.1297 6.1297 7.6001 7.6001 8.3179 8.3179 8.6404 8.6404 10.6238 10.6238 11.1177 11.1177 11.8729 11.8729 12.3498 12.3498 12.5798 12.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3540 0.4161 ( 2994 PWs) bands (ev): -38.7281 -38.7281 -38.7098 -38.7098 -17.7534 -17.7534 -17.7023 -17.7023 -17.2745 -17.2745 -17.2316 -17.2316 -17.2103 -17.2103 -17.1597 -17.1597 0.7873 0.7873 4.2877 4.2877 6.7429 6.7429 6.8959 6.8959 8.2303 8.2303 8.7008 8.7008 9.8037 9.8037 10.5564 10.5564 12.7937 12.7937 12.8516 12.8516 13.0618 13.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3540 0.6241 ( 3016 PWs) bands (ev): -38.7206 -38.7206 -38.7140 -38.7140 -17.7421 -17.7421 -17.7237 -17.7237 -17.2634 -17.2634 -17.2316 -17.2316 -17.2218 -17.2218 -17.1895 -17.1895 1.7407 1.7407 2.9852 2.9852 7.1967 7.1967 7.5580 7.5580 7.8560 7.8560 8.3545 8.3545 9.5480 9.5480 9.9694 9.9694 12.8898 12.8898 13.0019 13.0019 13.3612 13.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5598-0.0000 ( 2979 PWs) bands (ev): -38.7320 -38.7320 -38.7108 -38.7108 -17.7536 -17.7536 -17.6998 -17.6998 -17.2788 -17.2788 -17.2337 -17.2337 -17.1892 -17.1892 -17.1266 -17.1266 0.3628 0.3628 5.0056 5.0056 5.5625 5.5625 7.8196 7.8196 8.3783 8.3783 8.5570 8.5570 10.8968 10.8968 11.4131 11.4131 11.7514 11.7514 11.8075 11.8075 12.6299 12.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5598 0.2080 ( 2974 PWs) bands (ev): -38.7300 -38.7300 -38.7109 -38.7109 -17.7527 -17.7527 -17.7042 -17.7042 -17.2795 -17.2795 -17.2346 -17.2346 -17.1956 -17.1956 -17.1366 -17.1366 0.5442 0.5442 4.9664 4.9664 5.6919 5.6919 7.6220 7.6220 8.0046 8.0046 8.5268 8.5268 10.4500 10.4500 11.1027 11.1027 12.1029 12.1029 12.3306 12.3306 12.7471 12.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5598 0.4161 ( 2987 PWs) bands (ev): -38.7250 -38.7250 -38.7118 -38.7118 -17.7500 -17.7500 -17.7165 -17.7165 -17.2803 -17.2803 -17.2370 -17.2370 -17.2082 -17.2082 -17.1595 -17.1595 1.0829 1.0829 4.3190 4.3190 6.2300 6.2300 7.0371 7.0371 8.1431 8.1431 8.4138 8.4138 9.8763 9.8763 10.5585 10.5585 12.5774 12.5774 12.8591 12.8591 13.0312 13.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5598 0.6241 ( 2995 PWs) bands (ev): -38.7191 -38.7191 -38.7144 -38.7144 -17.7443 -17.7443 -17.7320 -17.7320 -17.2784 -17.2784 -17.2438 -17.2438 -17.2119 -17.2119 -17.1797 -17.1797 1.9582 1.9582 3.1094 3.1094 6.9900 6.9900 7.2946 7.2946 7.7116 7.7116 8.1180 8.1180 9.7954 9.7954 10.1427 10.1427 12.8056 12.8056 12.9637 12.9637 13.3224 13.3224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7656-0.0000 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7139 -38.7139 -17.7445 -17.7445 -17.7093 -17.7093 -17.2713 -17.2713 -17.2356 -17.2356 -17.1866 -17.1866 -17.1355 -17.1355 0.4453 0.4453 4.6238 4.6238 5.7428 5.7428 7.8417 7.8417 8.3344 8.3344 8.8831 8.8831 10.8535 10.8535 11.1409 11.1409 11.8161 11.8161 12.2415 12.2415 12.5491 12.5492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7656 0.2080 ( 2983 PWs) bands (ev): -38.7272 -38.7272 -38.7137 -38.7137 -17.7447 -17.7447 -17.7132 -17.7132 -17.2758 -17.2758 -17.2350 -17.2350 -17.1929 -17.1929 -17.1428 -17.1428 0.6254 0.6254 4.6442 4.6442 5.8977 5.8977 7.4547 7.4547 8.0528 8.0528 8.7680 8.7680 10.4115 10.4115 11.0959 11.0959 11.9852 11.9852 12.4432 12.4432 12.7254 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7656 0.4161 ( 2983 PWs) bands (ev): -38.7231 -38.7231 -38.7137 -38.7137 -17.7454 -17.7454 -17.7236 -17.7236 -17.2829 -17.2829 -17.2399 -17.2399 -17.2016 -17.2016 -17.1588 -17.1588 1.1606 1.1606 4.2639 4.2639 6.2589 6.2589 6.8242 6.8242 8.0944 8.0944 8.4861 8.4861 9.8763 9.8763 10.6886 10.6886 12.1363 12.1363 12.8770 12.8770 13.0814 13.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.7656 0.6241 ( 3001 PWs) bands (ev): -38.7184 -38.7184 -38.7151 -38.7151 -17.7441 -17.7441 -17.7359 -17.7359 -17.2844 -17.2844 -17.2525 -17.2525 -17.2012 -17.2012 -17.1723 -17.1723 2.0294 2.0294 3.1613 3.1613 6.7188 6.7188 7.1522 7.1522 7.6905 7.6905 8.1709 8.1709 9.8366 9.8366 10.2333 10.2333 12.4706 12.4706 12.8044 12.8044 13.5224 13.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4693 0.0000 ( 2988 PWs) bands (ev): -38.7314 -38.7314 -38.7126 -38.7126 -17.7471 -17.7471 -17.6954 -17.6954 -17.2731 -17.2731 -17.2244 -17.2244 -17.1868 -17.1868 -17.1346 -17.1346 0.1638 0.1638 4.2730 4.2730 6.4537 6.4537 8.0982 8.0982 8.4980 8.4980 9.1505 9.1505 11.1273 11.1273 11.1350 11.1350 11.4735 11.4735 12.1134 12.1134 12.1860 12.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4693 0.2080 ( 2988 PWs) bands (ev): -38.7295 -38.7295 -38.7126 -38.7126 -17.7471 -17.7471 -17.7005 -17.7005 -17.2759 -17.2759 -17.2244 -17.2244 -17.1950 -17.1950 -17.1407 -17.1407 0.3612 0.3612 4.3606 4.3606 6.6003 6.6003 7.3556 7.3556 8.2595 8.2595 9.0879 9.0879 10.4756 10.4756 11.1840 11.1840 11.9646 11.9646 12.3116 12.3116 12.5887 12.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4693 0.4161 ( 2994 PWs) bands (ev): -38.7248 -38.7248 -38.7131 -38.7131 -17.7469 -17.7469 -17.7146 -17.7146 -17.2805 -17.2805 -17.2330 -17.2330 -17.2035 -17.2035 -17.1549 -17.1549 0.9443 0.9443 4.2004 4.2004 6.1984 6.1984 7.1333 7.1333 8.1479 8.1479 8.8209 8.8209 9.8203 9.8203 10.8115 10.8115 12.0805 12.0805 12.8344 12.8344 12.9987 12.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4693 0.6241 ( 2993 PWs) bands (ev): -38.7194 -38.7194 -38.7152 -38.7152 -17.7431 -17.7431 -17.7315 -17.7315 -17.2794 -17.2794 -17.2529 -17.2529 -17.1959 -17.1959 -17.1701 -17.1701 1.8838 1.8838 3.0979 3.0979 6.4925 6.4925 7.2564 7.2564 7.9145 7.9145 8.4571 8.4571 9.8135 9.8135 10.2945 10.2945 12.2054 12.2054 12.5059 12.5059 13.5955 13.5977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2635 0.0000 ( 2995 PWs) bands (ev): -38.7363 -38.7363 -38.7091 -38.7091 -17.7549 -17.7549 -17.6738 -17.6738 -17.2801 -17.2801 -17.2173 -17.2173 -17.1804 -17.1804 -17.1266 -17.1266 -0.2104 -0.2104 4.1361 4.1361 7.3287 7.3287 8.1990 8.1990 8.7547 8.7547 9.3578 9.3578 10.7997 10.7997 11.2196 11.2196 11.5743 11.5743 12.0068 12.0068 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2635 0.2080 ( 2997 PWs) bands (ev): -38.7340 -38.7340 -38.7095 -38.7095 -17.7539 -17.7539 -17.6808 -17.6808 -17.2787 -17.2787 -17.2183 -17.2183 -17.1904 -17.1904 -17.1344 -17.1344 0.0049 0.0049 4.2585 4.2585 7.1117 7.1117 7.6694 7.6694 8.3272 8.3272 9.5935 9.5935 10.4889 10.4889 11.3098 11.3098 11.5885 11.5885 12.0675 12.0675 12.6377 12.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7399 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2635 0.4161 ( 3003 PWs) bands (ev): -38.7281 -38.7281 -38.7112 -38.7112 -17.7502 -17.7502 -17.6997 -17.6997 -17.2757 -17.2757 -17.2200 -17.2200 -17.2106 -17.2106 -17.1526 -17.1526 0.6388 0.6388 4.1685 4.1685 6.0206 6.0206 7.9340 7.9340 8.2336 8.2336 9.2893 9.2893 9.6529 9.6529 10.7904 10.7904 12.0640 12.0640 12.5768 12.5768 13.0264 13.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2635 0.6241 ( 3000 PWs) bands (ev): -38.7210 -38.7210 -38.7149 -38.7149 -17.7411 -17.7411 -17.7231 -17.7231 -17.2682 -17.2682 -17.2460 -17.2460 -17.1981 -17.1981 -17.1741 -17.1741 1.6549 1.6549 2.9681 2.9681 6.4477 6.4477 7.4640 7.4640 8.3617 8.3617 8.8267 8.8267 9.5853 9.5853 10.1420 10.1420 12.3692 12.3692 12.7259 12.7259 13.3948 13.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0577 0.0000 ( 2985 PWs) bands (ev): -38.7396 -38.7396 -38.7065 -38.7065 -17.7617 -17.7617 -17.6608 -17.6608 -17.2879 -17.2879 -17.2170 -17.2170 -17.1732 -17.1732 -17.1183 -17.1183 -0.4151 -0.4151 4.2614 4.2614 7.5489 7.5489 8.2804 8.2804 8.8942 8.8942 9.4025 9.4025 10.4162 10.4162 11.2257 11.2257 11.9429 11.9429 12.1333 12.1333 12.6960 12.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0577 0.2080 ( 2994 PWs) bands (ev): -38.7370 -38.7370 -38.7072 -38.7072 -17.7595 -17.7595 -17.6688 -17.6688 -17.2833 -17.2833 -17.2204 -17.2204 -17.1815 -17.1815 -17.1299 -17.1299 -0.1915 -0.1915 4.3704 4.3704 7.1502 7.1502 7.9352 7.9352 8.3020 8.3020 10.0018 10.0018 10.5371 10.5371 10.7946 10.7946 11.6550 11.6550 12.1851 12.1851 12.7520 12.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0577 0.4161 ( 3008 PWs) bands (ev): -38.7303 -38.7303 -38.7097 -38.7097 -17.7526 -17.7526 -17.6902 -17.6902 -17.2724 -17.2724 -17.2216 -17.2216 -17.2049 -17.2049 -17.1557 -17.1557 0.4659 0.4659 4.1699 4.1699 6.1278 6.1278 8.1110 8.1110 8.3805 8.3805 9.5307 9.5307 9.6372 9.6372 10.5919 10.5919 12.1831 12.1831 12.2885 12.2885 12.8425 12.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0577 0.6241 ( 3003 PWs) bands (ev): -38.7220 -38.7220 -38.7146 -38.7146 -17.7392 -17.7392 -17.7170 -17.7170 -17.2578 -17.2578 -17.2348 -17.2348 -17.2080 -17.2080 -17.1834 -17.1834 1.5168 1.5168 2.8744 2.8744 6.6438 6.6438 7.6862 7.6862 8.5740 8.5740 8.9727 8.9727 9.3091 9.3091 9.9048 9.9048 12.6496 12.6496 13.1254 13.1254 13.2112 13.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2963-0.0000 ( 2994 PWs) bands (ev): -38.7353 -38.7353 -38.7087 -38.7087 -17.7581 -17.7581 -17.6839 -17.6839 -17.2841 -17.2841 -17.2237 -17.2237 -17.1876 -17.1876 -17.1221 -17.1221 0.0442 0.0442 4.7031 4.7031 6.2453 6.2453 8.0313 8.0313 8.5654 8.5654 8.8243 8.8243 11.0552 11.0552 11.1277 11.1277 11.7526 11.7526 11.8530 11.8530 12.1191 12.1191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2963 0.2080 ( 2981 PWs) bands (ev): -38.7330 -38.7330 -38.7091 -38.7091 -17.7565 -17.7565 -17.6897 -17.6897 -17.2821 -17.2821 -17.2253 -17.2253 -17.1956 -17.1956 -17.1327 -17.1327 0.2440 0.2440 4.7226 4.7226 6.3787 6.3787 7.5346 7.5346 8.1285 8.1285 8.8580 8.8580 10.5676 10.5676 11.1983 11.1983 11.9171 11.9171 12.2822 12.2822 12.5508 12.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2963 0.4161 ( 2993 PWs) bands (ev): -38.7272 -38.7272 -38.7107 -38.7107 -17.7518 -17.7518 -17.7056 -17.7056 -17.2769 -17.2769 -17.2279 -17.2279 -17.2127 -17.2127 -17.1573 -17.1573 0.8338 0.8338 4.2632 4.2632 6.4470 6.4470 7.1682 7.1682 8.1268 8.1268 8.7240 8.7240 9.7938 9.7938 10.6270 10.6270 12.5320 12.5320 12.9662 12.9663 13.0282 13.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2963 0.6241 ( 3002 PWs) bands (ev): -38.7202 -38.7202 -38.7143 -38.7143 -17.7425 -17.7425 -17.7260 -17.7260 -17.2666 -17.2666 -17.2471 -17.2471 -17.2060 -17.2060 -17.1841 -17.1841 1.7829 1.7829 3.0185 3.0185 6.8925 6.8925 7.6319 7.6319 7.7929 7.7929 8.4140 8.4140 9.5732 9.5732 10.0292 10.0292 12.7426 12.7426 12.8642 12.8642 13.4827 13.4831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5022-0.0000 ( 2979 PWs) bands (ev): -38.7320 -38.7320 -38.7108 -38.7108 -17.7536 -17.7536 -17.6998 -17.6998 -17.2788 -17.2788 -17.2337 -17.2337 -17.1892 -17.1892 -17.1266 -17.1266 0.3628 0.3628 5.0056 5.0056 5.5625 5.5625 7.8196 7.8196 8.3783 8.3783 8.5570 8.5570 10.8968 10.8968 11.4131 11.4131 11.7514 11.7514 11.8075 11.8075 12.6299 12.6299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5022 0.2080 ( 2974 PWs) bands (ev): -38.7300 -38.7300 -38.7109 -38.7109 -17.7527 -17.7527 -17.7042 -17.7042 -17.2795 -17.2795 -17.2346 -17.2346 -17.1956 -17.1956 -17.1366 -17.1366 0.5442 0.5442 4.9664 4.9664 5.6919 5.6919 7.6220 7.6220 8.0046 8.0046 8.5268 8.5268 10.4500 10.4500 11.1027 11.1027 12.1029 12.1029 12.3306 12.3306 12.7471 12.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5022 0.4161 ( 2987 PWs) bands (ev): -38.7250 -38.7250 -38.7118 -38.7118 -17.7500 -17.7500 -17.7165 -17.7165 -17.2803 -17.2803 -17.2370 -17.2370 -17.2082 -17.2082 -17.1595 -17.1595 1.0829 1.0829 4.3190 4.3190 6.2300 6.2300 7.0371 7.0371 8.1431 8.1431 8.4138 8.4138 9.8763 9.8763 10.5585 10.5585 12.5774 12.5774 12.8591 12.8591 13.0312 13.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5022 0.6241 ( 2995 PWs) bands (ev): -38.7191 -38.7191 -38.7144 -38.7144 -17.7443 -17.7443 -17.7320 -17.7320 -17.2784 -17.2784 -17.2438 -17.2438 -17.2119 -17.2119 -17.1797 -17.1797 1.9582 1.9582 3.1094 3.1094 6.9900 6.9900 7.2946 7.2946 7.7116 7.7116 8.1180 8.1180 9.7954 9.7954 10.1427 10.1427 12.8056 12.8056 12.9637 12.9637 13.3224 13.3226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7080-0.0000 ( 2988 PWs) bands (ev): -38.7279 -38.7279 -38.7149 -38.7149 -17.7420 -17.7420 -17.7120 -17.7120 -17.2661 -17.2661 -17.2412 -17.2412 -17.1840 -17.1840 -17.1381 -17.1381 0.4646 0.4646 4.7006 4.7006 5.4628 5.4628 8.3197 8.3197 8.4120 8.4120 8.5851 8.5851 10.9263 10.9263 11.1705 11.1705 11.7575 11.7575 12.1214 12.1214 12.5144 12.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7080 0.2080 ( 2991 PWs) bands (ev): -38.7263 -38.7263 -38.7146 -38.7146 -17.7423 -17.7423 -17.7159 -17.7159 -17.2729 -17.2729 -17.2393 -17.2393 -17.1891 -17.1891 -17.1453 -17.1453 0.6446 0.6446 4.6896 4.6896 5.6778 5.6778 7.4649 7.4649 8.5283 8.5283 8.5430 8.5430 10.3394 10.3394 11.2949 11.2949 11.6242 11.6242 12.5475 12.5476 12.7160 12.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7080 0.4161 ( 2980 PWs) bands (ev): -38.7225 -38.7225 -38.7143 -38.7143 -17.7436 -17.7436 -17.7260 -17.7260 -17.2838 -17.2838 -17.2407 -17.2407 -17.1991 -17.1991 -17.1592 -17.1592 1.1792 1.1792 4.2759 4.2759 6.2634 6.2634 6.6257 6.6257 8.2236 8.2236 8.5407 8.5407 9.9553 9.9553 10.6914 10.6914 11.9468 11.9468 12.9340 12.9340 13.0741 13.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7080 0.6241 ( 2983 PWs) bands (ev): -38.7182 -38.7182 -38.7153 -38.7153 -17.7442 -17.7442 -17.7367 -17.7367 -17.2894 -17.2894 -17.2459 -17.2459 -17.2063 -17.2063 -17.1678 -17.1678 2.0472 2.0472 3.1771 3.1771 6.7637 6.7637 6.9473 6.9473 7.7255 7.7255 8.1177 8.1177 10.0459 10.0459 10.3151 10.3151 12.2976 12.2976 12.7362 12.7362 13.4953 13.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9138-0.0000 ( 2984 PWs) bands (ev): -38.7262 -38.7262 -38.7178 -38.7178 -17.7325 -17.7325 -17.7104 -17.7104 -17.2580 -17.2580 -17.2341 -17.2341 -17.1798 -17.1798 -17.1482 -17.1482 0.2675 0.2675 4.0200 4.0200 6.3321 6.3321 8.4431 8.4431 8.5836 8.5836 9.3817 9.3817 10.7271 10.7271 11.2399 11.2399 11.6865 11.6865 12.1573 12.1573 12.1765 12.1765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9138 0.2080 ( 2988 PWs) bands (ev): -38.7248 -38.7248 -38.7173 -38.7173 -17.7341 -17.7341 -17.7148 -17.7148 -17.2678 -17.2678 -17.2322 -17.2322 -17.1853 -17.1853 -17.1508 -17.1508 0.4627 0.4627 4.1353 4.1353 6.5011 6.5011 7.3491 7.3491 8.5900 8.5900 9.2768 9.2768 10.2704 10.2704 11.2870 11.2870 11.7541 11.7541 12.4031 12.4031 12.5788 12.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9138 0.4161 ( 2989 PWs) bands (ev): -38.7216 -38.7216 -38.7163 -38.7163 -17.7387 -17.7387 -17.7259 -17.7259 -17.2823 -17.2823 -17.2401 -17.2401 -17.1910 -17.1910 -17.1563 -17.1563 1.0402 1.0402 4.1405 4.1405 6.0800 6.0800 6.9294 6.9294 8.2230 8.2230 8.9579 8.9579 9.9845 9.9845 11.0522 11.0522 11.5205 11.5205 12.6854 12.6855 13.0214 13.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.9138 0.6241 ( 2986 PWs) bands (ev): -38.7182 -38.7182 -38.7163 -38.7163 -17.7424 -17.7424 -17.7369 -17.7369 -17.2894 -17.2894 -17.2532 -17.2532 -17.1915 -17.1915 -17.1599 -17.1599 1.9717 1.9717 3.1670 3.1670 6.2351 6.2351 6.9740 6.9740 7.9218 7.9218 8.4475 8.4475 10.2652 10.2652 10.6729 10.6729 11.5978 11.5978 12.0768 12.0768 13.5802 13.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3211 0.0000 ( 2997 PWs) bands (ev): -38.7302 -38.7302 -38.7152 -38.7152 -17.7373 -17.7373 -17.6918 -17.6918 -17.2607 -17.2607 -17.2197 -17.2197 -17.1804 -17.1804 -17.1461 -17.1461 -0.0356 -0.0356 3.6626 3.6626 7.5522 7.5522 8.4592 8.4592 8.6740 8.6740 9.6170 9.6170 10.5251 10.5251 11.5103 11.5103 11.7329 11.7329 12.0293 12.0293 12.1243 12.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3211 0.2080 ( 2988 PWs) bands (ev): -38.7286 -38.7286 -38.7150 -38.7150 -17.7389 -17.7389 -17.6978 -17.6978 -17.2669 -17.2669 -17.2197 -17.2197 -17.1890 -17.1890 -17.1465 -17.1465 0.1749 0.1749 3.8319 3.8319 7.2213 7.2213 7.6848 7.6848 8.5636 8.5636 9.7315 9.7315 10.3738 10.3738 11.3715 11.3715 11.6389 11.6389 12.0435 12.0435 12.4673 12.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3211 0.4161 ( 2992 PWs) bands (ev): -38.7244 -38.7244 -38.7149 -38.7149 -17.7422 -17.7422 -17.7137 -17.7137 -17.2773 -17.2773 -17.2352 -17.2352 -17.1907 -17.1907 -17.1513 -17.1513 0.7964 0.7964 4.0487 4.0487 5.7292 5.7292 7.9031 7.9031 8.2491 8.2491 9.4693 9.4693 9.8144 9.8144 11.0541 11.0541 11.6338 11.6338 12.5567 12.5568 12.6684 12.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3211 0.6241 ( 2987 PWs) bands (ev): -38.7196 -38.7196 -38.7163 -38.7163 -17.7418 -17.7418 -17.7315 -17.7315 -17.2801 -17.2801 -17.2572 -17.2572 -17.1810 -17.1810 -17.1597 -17.1597 1.7965 1.7965 3.0837 3.0837 5.9570 5.9570 7.0349 7.0349 8.4403 8.4403 8.9180 8.9180 10.1242 10.1242 10.6150 10.6150 11.6833 11.6833 12.0637 12.0637 13.1953 13.1954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1153 0.0000 ( 2989 PWs) bands (ev): -38.7345 -38.7345 -38.7116 -38.7116 -17.7466 -17.7466 -17.6764 -17.6764 -17.2700 -17.2700 -17.2149 -17.2149 -17.1777 -17.1777 -17.1367 -17.1367 -0.2367 -0.2367 3.7257 3.7257 8.1627 8.1627 8.3711 8.3711 8.8161 8.8161 9.4120 9.4120 10.2948 10.2948 11.4098 11.4098 11.9255 11.9255 12.1166 12.1166 12.3006 12.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1153 0.2080 ( 2995 PWs) bands (ev): -38.7324 -38.7324 -38.7118 -38.7118 -17.7469 -17.7469 -17.6837 -17.6837 -17.2717 -17.2717 -17.2148 -17.2148 -17.1895 -17.1895 -17.1396 -17.1396 -0.0180 -0.0180 3.8968 3.8968 7.1453 7.1453 8.4067 8.4067 8.4414 8.4414 9.6727 9.6727 10.7114 10.7114 11.1130 11.1130 11.4878 11.4878 11.8023 11.8024 12.6454 12.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1153 0.4161 ( 3008 PWs) bands (ev): -38.7271 -38.7271 -38.7128 -38.7128 -17.7467 -17.7467 -17.7029 -17.7029 -17.2751 -17.2751 -17.2268 -17.2268 -17.1984 -17.1984 -17.1494 -17.1494 0.6261 0.6261 4.0755 4.0755 5.6962 5.6962 8.2491 8.2491 8.5142 8.5142 9.5327 9.5327 9.8003 9.8003 10.7989 10.7989 11.7463 11.7463 12.3120 12.3120 12.7090 12.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1153 0.6241 ( 2998 PWs) bands (ev): -38.7208 -38.7208 -38.7157 -38.7157 -17.7412 -17.7412 -17.7256 -17.7256 -17.2714 -17.2714 -17.2541 -17.2541 -17.1838 -17.1838 -17.1652 -17.1652 1.6599 1.6599 2.9945 2.9945 6.0513 6.0513 7.2071 7.2071 8.7237 8.7237 9.1284 9.1284 9.7835 9.7835 10.3068 10.3068 12.0603 12.0603 12.6392 12.6392 13.0174 13.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0905-0.0000 ( 2995 PWs) bands (ev): -38.7363 -38.7363 -38.7091 -38.7091 -17.7549 -17.7549 -17.6738 -17.6738 -17.2801 -17.2801 -17.2173 -17.2173 -17.1804 -17.1804 -17.1266 -17.1266 -0.2104 -0.2104 4.1361 4.1361 7.3287 7.3287 8.1990 8.1990 8.7547 8.7547 9.3578 9.3578 10.7997 10.7997 11.2196 11.2196 11.5743 11.5743 12.0068 12.0068 12.3171 12.3171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0905 0.2080 ( 2997 PWs) bands (ev): -38.7340 -38.7340 -38.7095 -38.7095 -17.7539 -17.7539 -17.6808 -17.6808 -17.2787 -17.2787 -17.2183 -17.2183 -17.1904 -17.1904 -17.1344 -17.1344 0.0049 0.0049 4.2585 4.2585 7.1117 7.1117 7.6694 7.6694 8.3272 8.3272 9.5935 9.5935 10.4889 10.4889 11.3098 11.3098 11.5885 11.5885 12.0675 12.0675 12.6377 12.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7399 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0905 0.4161 ( 3003 PWs) bands (ev): -38.7281 -38.7281 -38.7112 -38.7112 -17.7502 -17.7502 -17.6997 -17.6997 -17.2757 -17.2757 -17.2200 -17.2200 -17.2106 -17.2106 -17.1526 -17.1526 0.6388 0.6388 4.1685 4.1685 6.0206 6.0206 7.9340 7.9340 8.2336 8.2336 9.2893 9.2893 9.6529 9.6529 10.7904 10.7904 12.0640 12.0640 12.5768 12.5768 13.0264 13.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0905 0.6241 ( 3000 PWs) bands (ev): -38.7210 -38.7210 -38.7149 -38.7149 -17.7411 -17.7411 -17.7231 -17.7231 -17.2682 -17.2682 -17.2460 -17.2460 -17.1981 -17.1981 -17.1741 -17.1741 1.6549 1.6549 2.9681 2.9681 6.4477 6.4477 7.4640 7.4640 8.3617 8.3617 8.8267 8.8267 9.5853 9.5853 10.1420 10.1420 12.3692 12.3692 12.7259 12.7259 13.3948 13.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4445-0.0000 ( 2979 PWs) bands (ev): -38.7308 -38.7308 -38.7120 -38.7120 -17.7497 -17.7497 -17.7039 -17.7039 -17.2772 -17.2772 -17.2315 -17.2315 -17.1897 -17.1897 -17.1304 -17.1304 0.4003 0.4003 4.6801 4.6801 5.9833 5.9833 7.4610 7.4610 8.3616 8.3616 8.8522 8.8522 10.8088 10.8088 11.2675 11.2675 11.7925 11.7925 12.1506 12.1506 12.5831 12.5831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4445 0.2080 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7120 -38.7120 -17.7494 -17.7494 -17.7079 -17.7079 -17.2791 -17.2791 -17.2315 -17.2315 -17.1970 -17.1970 -17.1389 -17.1389 0.5810 0.5810 4.7066 4.7066 6.0479 6.0479 7.5417 7.5417 7.7154 7.7154 8.7401 8.7401 10.4656 10.4656 11.0537 11.0537 12.2426 12.2426 12.3288 12.3288 12.7135 12.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4445 0.4161 ( 2994 PWs) bands (ev): -38.7242 -38.7242 -38.7125 -38.7125 -17.7483 -17.7483 -17.7194 -17.7194 -17.2813 -17.2813 -17.2382 -17.2382 -17.2061 -17.2061 -17.1588 -17.1588 1.1179 1.1179 4.2750 4.2750 6.2454 6.2454 7.1330 7.1330 7.9054 7.9054 8.4301 8.4301 9.8522 9.8522 10.6152 10.6152 12.4976 12.4976 12.7516 12.7516 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4445 0.6241 ( 2996 PWs) bands (ev): -38.7188 -38.7188 -38.7146 -38.7146 -17.7442 -17.7442 -17.7338 -17.7338 -17.2754 -17.2754 -17.2584 -17.2584 -17.1980 -17.1980 -17.1804 -17.1804 1.9897 1.9897 3.1303 3.1303 6.7842 6.7842 7.4595 7.4595 7.5800 7.5800 8.1971 8.1971 9.6758 9.6758 10.1129 10.1129 12.7419 12.7419 12.8814 12.8814 13.5399 13.5452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6503-0.0000 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7139 -38.7139 -17.7445 -17.7445 -17.7093 -17.7093 -17.2713 -17.2713 -17.2356 -17.2356 -17.1866 -17.1866 -17.1355 -17.1355 0.4453 0.4453 4.6238 4.6238 5.7428 5.7428 7.8417 7.8417 8.3344 8.3344 8.8831 8.8831 10.8535 10.8535 11.1409 11.1409 11.8161 11.8161 12.2415 12.2415 12.5491 12.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6503 0.2080 ( 2983 PWs) bands (ev): -38.7272 -38.7272 -38.7137 -38.7137 -17.7447 -17.7447 -17.7132 -17.7132 -17.2758 -17.2758 -17.2350 -17.2350 -17.1929 -17.1929 -17.1428 -17.1428 0.6254 0.6254 4.6442 4.6442 5.8977 5.8977 7.4547 7.4547 8.0528 8.0528 8.7680 8.7680 10.4115 10.4115 11.0959 11.0959 11.9852 11.9852 12.4432 12.4432 12.7254 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6503 0.4161 ( 2983 PWs) bands (ev): -38.7231 -38.7231 -38.7137 -38.7137 -17.7454 -17.7454 -17.7236 -17.7236 -17.2829 -17.2829 -17.2399 -17.2399 -17.2016 -17.2016 -17.1588 -17.1588 1.1606 1.1606 4.2639 4.2639 6.2589 6.2589 6.8242 6.8242 8.0944 8.0944 8.4861 8.4861 9.8763 9.8763 10.6886 10.6886 12.1363 12.1363 12.8770 12.8770 13.0814 13.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6503 0.6241 ( 3001 PWs) bands (ev): -38.7184 -38.7184 -38.7151 -38.7151 -17.7441 -17.7441 -17.7359 -17.7359 -17.2844 -17.2844 -17.2525 -17.2525 -17.2012 -17.2012 -17.1723 -17.1723 2.0294 2.0294 3.1613 3.1613 6.7188 6.7188 7.1522 7.1522 7.6905 7.6905 8.1709 8.1709 9.8366 9.8366 10.2333 10.2333 12.4706 12.4706 12.8044 12.8044 13.5224 13.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8562-0.0000 ( 2984 PWs) bands (ev): -38.7262 -38.7262 -38.7178 -38.7178 -17.7325 -17.7325 -17.7104 -17.7104 -17.2580 -17.2580 -17.2341 -17.2341 -17.1798 -17.1798 -17.1482 -17.1482 0.2675 0.2675 4.0200 4.0200 6.3321 6.3321 8.4431 8.4431 8.5836 8.5836 9.3817 9.3817 10.7271 10.7271 11.2399 11.2399 11.6865 11.6865 12.1573 12.1573 12.1765 12.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8562 0.2080 ( 2988 PWs) bands (ev): -38.7248 -38.7248 -38.7173 -38.7173 -17.7341 -17.7341 -17.7148 -17.7148 -17.2678 -17.2678 -17.2322 -17.2322 -17.1853 -17.1853 -17.1508 -17.1508 0.4627 0.4627 4.1353 4.1353 6.5011 6.5011 7.3491 7.3491 8.5900 8.5900 9.2768 9.2768 10.2704 10.2704 11.2870 11.2870 11.7541 11.7541 12.4031 12.4031 12.5788 12.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8562 0.4161 ( 2989 PWs) bands (ev): -38.7216 -38.7216 -38.7163 -38.7163 -17.7387 -17.7387 -17.7259 -17.7259 -17.2823 -17.2823 -17.2401 -17.2401 -17.1910 -17.1910 -17.1563 -17.1563 1.0402 1.0402 4.1405 4.1405 6.0800 6.0800 6.9294 6.9294 8.2230 8.2230 8.9579 8.9579 9.9845 9.9845 11.0522 11.0522 11.5205 11.5205 12.6854 12.6855 13.0216 13.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.8562 0.6241 ( 2986 PWs) bands (ev): -38.7182 -38.7182 -38.7163 -38.7163 -17.7424 -17.7424 -17.7369 -17.7369 -17.2894 -17.2894 -17.2532 -17.2532 -17.1915 -17.1915 -17.1599 -17.1599 1.9717 1.9717 3.1670 3.1670 6.2351 6.2351 6.9740 6.9740 7.9218 7.9218 8.4475 8.4475 10.2652 10.2652 10.6729 10.6729 11.5978 11.5978 12.0768 12.0768 13.5802 13.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0620-0.0000 ( 3006 PWs) bands (ev): -38.7228 -38.7228 -38.7226 -38.7226 -17.7198 -17.7198 -17.7095 -17.7095 -17.2447 -17.2447 -17.2292 -17.2292 -17.1740 -17.1740 -17.1601 -17.1601 0.0512 0.0512 3.4669 3.4669 7.5350 7.5350 8.6381 8.6381 8.7189 8.7189 9.9803 9.9803 10.0846 10.0846 11.7442 11.7442 11.8790 11.8790 11.9711 11.9711 12.0424 12.0424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0620 0.2080 ( 2988 PWs) bands (ev): -38.7218 -38.7218 -38.7217 -38.7217 -17.7233 -17.7233 -17.7144 -17.7144 -17.2591 -17.2591 -17.2264 -17.2264 -17.1809 -17.1809 -17.1559 -17.1559 0.2593 0.2593 3.6499 3.6499 7.2657 7.2657 7.6502 7.6502 8.6925 8.6925 9.9124 9.9124 10.1941 10.1941 11.3634 11.3634 11.8430 11.8430 12.0173 12.0174 12.2544 12.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0620 0.4161 ( 2983 PWs) bands (ev): -38.7197 -38.7197 -38.7196 -38.7196 -17.7323 -17.7323 -17.7262 -17.7262 -17.2769 -17.2769 -17.2420 -17.2420 -17.1795 -17.1795 -17.1541 -17.1541 0.8743 0.8743 3.9683 3.9683 5.6580 5.6580 7.8097 7.8097 8.2548 8.2548 9.5914 9.5914 9.9521 9.9521 11.1557 11.1557 11.4738 11.4738 12.4021 12.4021 12.5447 12.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.0620 0.6241 ( 2979 PWs) bands (ev): -38.7180 -38.7180 -38.7179 -38.7179 -17.7403 -17.7403 -17.7372 -17.7372 -17.2844 -17.2844 -17.2609 -17.2609 -17.1742 -17.1742 -17.1546 -17.1546 1.8661 1.8661 3.1390 3.1390 5.7622 5.7622 6.8523 6.8523 8.4648 8.4648 8.9589 8.9589 10.5512 10.5512 11.0717 11.0717 11.1022 11.1022 11.6356 11.6356 13.0477 13.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1730 0.0000 ( 2994 PWs) bands (ev): -38.7272 -38.7272 -38.7189 -38.7189 -17.7253 -17.7253 -17.6980 -17.6980 -17.2468 -17.2468 -17.2215 -17.2215 -17.1761 -17.1761 -17.1573 -17.1573 -0.0715 -0.0715 3.3376 3.3376 8.4491 8.4491 8.6344 8.6344 8.7562 8.7562 9.4329 9.4329 10.0950 10.0950 11.5999 11.5999 11.8144 11.8144 12.2346 12.2347 12.3382 12.3382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1730 0.2080 ( 2996 PWs) bands (ev): -38.7258 -38.7258 -38.7183 -38.7183 -17.7286 -17.7286 -17.7038 -17.7038 -17.2584 -17.2584 -17.2210 -17.2210 -17.1839 -17.1839 -17.1527 -17.1527 0.1421 0.1421 3.5361 3.5361 7.2149 7.2149 8.5008 8.5008 8.6568 8.6568 9.4986 9.4986 10.9287 10.9287 11.2038 11.2038 11.4738 11.4738 11.7241 11.7241 12.3412 12.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1730 0.4161 ( 2988 PWs) bands (ev): -38.7226 -38.7226 -38.7174 -38.7174 -17.7363 -17.7363 -17.7187 -17.7187 -17.2739 -17.2739 -17.2408 -17.2408 -17.1791 -17.1791 -17.1517 -17.1517 0.7730 0.7730 3.9243 3.9243 5.5311 5.5311 8.0930 8.0930 8.6365 8.6365 9.6361 9.6361 9.9722 9.9722 11.1589 11.1589 11.3504 11.3504 12.1959 12.1959 12.5752 12.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1730 0.6241 ( 2987 PWs) bands (ev): -38.7192 -38.7192 -38.7173 -38.7173 -17.7408 -17.7408 -17.7344 -17.7344 -17.2775 -17.2775 -17.2651 -17.2651 -17.1671 -17.1671 -17.1570 -17.1570 1.7900 1.7900 3.1004 3.1004 5.6581 5.6581 6.8522 6.8522 8.8638 8.8638 9.2790 9.2790 10.1029 10.1029 10.6494 10.6494 11.6506 11.6506 12.2663 12.2663 12.5431 12.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0329-0.0000 ( 2997 PWs) bands (ev): -38.7302 -38.7302 -38.7152 -38.7152 -17.7373 -17.7373 -17.6918 -17.6918 -17.2607 -17.2607 -17.2197 -17.2197 -17.1804 -17.1804 -17.1461 -17.1461 -0.0356 -0.0356 3.6626 3.6626 7.5522 7.5522 8.4592 8.4592 8.6740 8.6740 9.6170 9.6170 10.5251 10.5251 11.5103 11.5103 11.7329 11.7329 12.0293 12.0293 12.1243 12.1243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1662 0.1662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0329 0.2080 ( 2988 PWs) bands (ev): -38.7286 -38.7286 -38.7150 -38.7150 -17.7389 -17.7389 -17.6978 -17.6978 -17.2669 -17.2669 -17.2197 -17.2197 -17.1890 -17.1890 -17.1465 -17.1465 0.1749 0.1749 3.8319 3.8319 7.2213 7.2213 7.6848 7.6848 8.5636 8.5636 9.7315 9.7315 10.3738 10.3738 11.3715 11.3715 11.6389 11.6389 12.0435 12.0435 12.4674 12.4675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0329 0.4161 ( 2992 PWs) bands (ev): -38.7244 -38.7244 -38.7149 -38.7149 -17.7422 -17.7422 -17.7137 -17.7137 -17.2773 -17.2773 -17.2352 -17.2352 -17.1907 -17.1907 -17.1513 -17.1513 0.7964 0.7964 4.0487 4.0487 5.7292 5.7292 7.9031 7.9031 8.2491 8.2491 9.4693 9.4693 9.8144 9.8144 11.0541 11.0541 11.6338 11.6338 12.5568 12.5568 12.6684 12.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0329 0.6241 ( 2987 PWs) bands (ev): -38.7196 -38.7196 -38.7163 -38.7163 -17.7418 -17.7418 -17.7315 -17.7315 -17.2801 -17.2801 -17.2572 -17.2572 -17.1810 -17.1810 -17.1597 -17.1597 1.7965 1.7965 3.0837 3.0837 5.9570 5.9570 7.0349 7.0349 8.4403 8.4403 8.9180 8.9180 10.1242 10.1242 10.6150 10.6150 11.6833 11.6833 12.0637 12.0637 13.1953 13.1954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2387-0.0000 ( 2988 PWs) bands (ev): -38.7314 -38.7314 -38.7126 -38.7126 -17.7471 -17.7471 -17.6954 -17.6954 -17.2731 -17.2731 -17.2244 -17.2244 -17.1868 -17.1868 -17.1346 -17.1346 0.1638 0.1638 4.2730 4.2730 6.4537 6.4537 8.0982 8.0982 8.4980 8.4980 9.1505 9.1505 11.1273 11.1273 11.1350 11.1350 11.4735 11.4735 12.1134 12.1134 12.1860 12.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2387 0.2080 ( 2988 PWs) bands (ev): -38.7295 -38.7295 -38.7126 -38.7126 -17.7471 -17.7471 -17.7005 -17.7005 -17.2759 -17.2759 -17.2244 -17.2244 -17.1950 -17.1950 -17.1407 -17.1407 0.3612 0.3612 4.3606 4.3606 6.6003 6.6003 7.3556 7.3556 8.2595 8.2595 9.0879 9.0879 10.4756 10.4756 11.1840 11.1840 11.9646 11.9646 12.3116 12.3116 12.5887 12.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2387 0.4161 ( 2994 PWs) bands (ev): -38.7248 -38.7248 -38.7131 -38.7131 -17.7469 -17.7469 -17.7146 -17.7146 -17.2805 -17.2805 -17.2330 -17.2330 -17.2035 -17.2035 -17.1549 -17.1549 0.9443 0.9443 4.2004 4.2004 6.1984 6.1984 7.1333 7.1333 8.1479 8.1479 8.8209 8.8209 9.8203 9.8203 10.8115 10.8115 12.0805 12.0805 12.8344 12.8344 12.9987 12.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2387 0.6241 ( 2993 PWs) bands (ev): -38.7194 -38.7194 -38.7152 -38.7152 -17.7431 -17.7431 -17.7315 -17.7315 -17.2794 -17.2794 -17.2529 -17.2529 -17.1959 -17.1959 -17.1701 -17.1701 1.8838 1.8838 3.0979 3.0979 6.4925 6.4925 7.2564 7.2564 7.9145 7.9145 8.4571 8.4571 9.8135 9.8135 10.2945 10.2945 12.2054 12.2054 12.5059 12.5059 13.5950 13.5969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2058 0.2080 ( 2999 PWs) bands (ev): -38.7370 -38.7370 -38.7065 -38.7065 -17.7620 -17.7620 -17.6709 -17.6709 -17.2858 -17.2858 -17.2241 -17.2241 -17.1838 -17.1838 -17.1279 -17.1279 -0.1165 -0.1165 4.6469 4.6469 6.9804 6.9804 7.5076 7.5076 8.2640 8.2640 9.5616 9.5616 10.5881 10.5881 11.0208 11.0208 11.7939 11.7939 12.0879 12.0879 12.8488 12.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2058 0.4161 ( 3000 PWs) bands (ev): -38.7302 -38.7302 -38.7091 -38.7091 -17.7538 -17.7538 -17.6913 -17.6913 -17.2714 -17.2714 -17.2289 -17.2289 -17.2026 -17.2026 -17.1597 -17.1597 0.5258 0.5258 4.2142 4.2142 6.4874 6.4874 7.5713 7.5713 8.2717 8.2717 9.2486 9.2486 9.7013 9.7013 10.5234 10.5234 12.4845 12.4845 12.5963 12.5963 13.1609 13.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1837 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2058 0.6241 ( 3008 PWs) bands (ev): -38.7218 -38.7218 -38.7142 -38.7142 -17.7395 -17.7395 -17.7172 -17.7172 -17.2528 -17.2528 -17.2300 -17.2300 -17.2176 -17.2176 -17.1929 -17.1929 1.5530 1.5530 2.8830 2.8830 6.9691 6.9691 7.8130 7.8130 8.2436 8.2436 8.7411 8.7411 9.2708 9.2708 9.8014 9.8014 12.9154 12.9154 13.2009 13.2010 13.3138 13.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4116 0.2080 ( 2981 PWs) bands (ev): -38.7330 -38.7330 -38.7091 -38.7091 -17.7565 -17.7565 -17.6897 -17.6897 -17.2821 -17.2821 -17.2253 -17.2253 -17.1956 -17.1956 -17.1327 -17.1327 0.2440 0.2440 4.7226 4.7226 6.3787 6.3787 7.5346 7.5346 8.1285 8.1285 8.8580 8.8580 10.5676 10.5676 11.1983 11.1983 11.9171 11.9171 12.2822 12.2822 12.5508 12.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4116 0.4161 ( 2993 PWs) bands (ev): -38.7272 -38.7272 -38.7107 -38.7107 -17.7518 -17.7518 -17.7056 -17.7056 -17.2769 -17.2769 -17.2279 -17.2279 -17.2127 -17.2127 -17.1573 -17.1573 0.8338 0.8338 4.2632 4.2632 6.4470 6.4470 7.1682 7.1682 8.1268 8.1268 8.7240 8.7240 9.7938 9.7938 10.6270 10.6270 12.5320 12.5320 12.9662 12.9662 13.0282 13.0282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4116 0.6241 ( 3002 PWs) bands (ev): -38.7202 -38.7202 -38.7143 -38.7143 -17.7425 -17.7425 -17.7260 -17.7260 -17.2666 -17.2666 -17.2471 -17.2471 -17.2060 -17.2060 -17.1841 -17.1841 1.7829 1.7829 3.0185 3.0185 6.8925 6.8925 7.6319 7.6319 7.7929 7.7929 8.4140 8.4140 9.5732 9.5732 10.0292 10.0292 12.7426 12.7426 12.8642 12.8642 13.4817 13.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6175 0.2080 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7120 -38.7120 -17.7494 -17.7494 -17.7079 -17.7079 -17.2791 -17.2791 -17.2315 -17.2315 -17.1970 -17.1970 -17.1389 -17.1389 0.5810 0.5810 4.7066 4.7066 6.0479 6.0479 7.5417 7.5417 7.7154 7.7154 8.7401 8.7401 10.4656 10.4656 11.0537 11.0537 12.2426 12.2426 12.3288 12.3288 12.7135 12.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6175 0.4161 ( 2994 PWs) bands (ev): -38.7242 -38.7242 -38.7125 -38.7125 -17.7483 -17.7483 -17.7194 -17.7194 -17.2813 -17.2813 -17.2382 -17.2382 -17.2061 -17.2061 -17.1588 -17.1588 1.1179 1.1179 4.2750 4.2750 6.2454 6.2454 7.1330 7.1330 7.9054 7.9054 8.4301 8.4301 9.8522 9.8522 10.6152 10.6152 12.4976 12.4976 12.7516 12.7516 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6175 0.6241 ( 2996 PWs) bands (ev): -38.7188 -38.7188 -38.7146 -38.7146 -17.7442 -17.7442 -17.7338 -17.7338 -17.2754 -17.2754 -17.2584 -17.2584 -17.1980 -17.1980 -17.1804 -17.1804 1.9897 1.9897 3.1303 3.1303 6.7842 6.7842 7.4595 7.4595 7.5800 7.5800 8.1971 8.1971 9.6758 9.6758 10.1129 10.1129 12.7419 12.7419 12.8814 12.8814 13.5394 13.5469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1482 0.2080 ( 2999 PWs) bands (ev): -38.7370 -38.7370 -38.7065 -38.7065 -17.7620 -17.7620 -17.6709 -17.6709 -17.2858 -17.2858 -17.2241 -17.2241 -17.1838 -17.1838 -17.1279 -17.1279 -0.1165 -0.1165 4.6469 4.6469 6.9804 6.9804 7.5076 7.5076 8.2640 8.2640 9.5616 9.5616 10.5881 10.5881 11.0208 11.0208 11.7939 11.7939 12.0879 12.0879 12.8488 12.8489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1482 0.4161 ( 3000 PWs) bands (ev): -38.7302 -38.7302 -38.7091 -38.7091 -17.7538 -17.7538 -17.6913 -17.6913 -17.2714 -17.2714 -17.2289 -17.2289 -17.2026 -17.2026 -17.1597 -17.1597 0.5258 0.5258 4.2142 4.2142 6.4874 6.4874 7.5713 7.5713 8.2717 8.2717 9.2486 9.2486 9.7013 9.7013 10.5234 10.5234 12.4845 12.4845 12.5963 12.5963 13.1609 13.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1837 0.1837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1482 0.6241 ( 3008 PWs) bands (ev): -38.7218 -38.7218 -38.7142 -38.7142 -17.7395 -17.7395 -17.7172 -17.7172 -17.2528 -17.2528 -17.2300 -17.2300 -17.2176 -17.2176 -17.1929 -17.1929 1.5530 1.5530 2.8830 2.8830 6.9691 6.9691 7.8130 7.8130 8.2436 8.2436 8.7411 8.7411 9.2708 9.2708 9.8014 9.8014 12.9154 12.9154 13.2010 13.2010 13.3138 13.3138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3540 0.2080 ( 2977 PWs) bands (ev): -38.7343 -38.7343 -38.7078 -38.7078 -17.7598 -17.7598 -17.6856 -17.6856 -17.2840 -17.2840 -17.2285 -17.2285 -17.1932 -17.1932 -17.1299 -17.1299 0.1948 0.1948 4.9597 4.9597 6.1297 6.1297 7.6001 7.6001 8.3179 8.3179 8.6404 8.6404 10.6238 10.6238 11.1177 11.1177 11.8729 11.8729 12.3498 12.3498 12.5798 12.5798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3540 0.4161 ( 2994 PWs) bands (ev): -38.7281 -38.7281 -38.7098 -38.7098 -17.7534 -17.7534 -17.7023 -17.7023 -17.2745 -17.2745 -17.2316 -17.2316 -17.2103 -17.2103 -17.1597 -17.1597 0.7873 0.7873 4.2877 4.2877 6.7429 6.7429 6.8959 6.8959 8.2303 8.2303 8.7008 8.7008 9.8037 9.8037 10.5564 10.5564 12.7937 12.7937 12.8516 12.8516 13.0618 13.0618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0195 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.3540 0.6241 ( 3016 PWs) bands (ev): -38.7206 -38.7206 -38.7140 -38.7140 -17.7421 -17.7421 -17.7237 -17.7237 -17.2634 -17.2634 -17.2316 -17.2316 -17.2218 -17.2218 -17.1895 -17.1895 1.7407 1.7407 2.9852 2.9852 7.1967 7.1967 7.5580 7.5580 7.8560 7.8560 8.3545 8.3545 9.5480 9.5480 9.9694 9.9694 12.8898 12.8898 13.0019 13.0019 13.3612 13.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5598 0.2080 ( 2974 PWs) bands (ev): -38.7300 -38.7300 -38.7109 -38.7109 -17.7527 -17.7527 -17.7042 -17.7042 -17.2795 -17.2795 -17.2346 -17.2346 -17.1956 -17.1956 -17.1366 -17.1366 0.5442 0.5442 4.9664 4.9664 5.6919 5.6919 7.6220 7.6220 8.0046 8.0046 8.5268 8.5268 10.4500 10.4500 11.1027 11.1027 12.1029 12.1029 12.3306 12.3306 12.7471 12.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5598 0.4161 ( 2987 PWs) bands (ev): -38.7250 -38.7250 -38.7118 -38.7118 -17.7500 -17.7500 -17.7165 -17.7165 -17.2803 -17.2803 -17.2370 -17.2370 -17.2082 -17.2082 -17.1595 -17.1595 1.0829 1.0829 4.3190 4.3190 6.2300 6.2300 7.0371 7.0371 8.1431 8.1431 8.4138 8.4138 9.8763 9.8763 10.5585 10.5585 12.5774 12.5774 12.8591 12.8591 13.0312 13.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.5598 0.6241 ( 2995 PWs) bands (ev): -38.7191 -38.7191 -38.7144 -38.7144 -17.7443 -17.7443 -17.7320 -17.7320 -17.2784 -17.2784 -17.2438 -17.2438 -17.2119 -17.2119 -17.1797 -17.1797 1.9582 1.9582 3.1094 3.1094 6.9900 6.9900 7.2946 7.2946 7.7116 7.7116 8.1180 8.1180 9.7954 9.7954 10.1427 10.1427 12.8056 12.8056 12.9636 12.9637 13.3224 13.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.7656 0.2080 ( 2983 PWs) bands (ev): -38.7272 -38.7272 -38.7137 -38.7137 -17.7447 -17.7447 -17.7132 -17.7132 -17.2758 -17.2758 -17.2350 -17.2350 -17.1929 -17.1929 -17.1428 -17.1428 0.6254 0.6254 4.6442 4.6442 5.8977 5.8977 7.4547 7.4547 8.0528 8.0528 8.7680 8.7680 10.4115 10.4115 11.0959 11.0959 11.9852 11.9852 12.4432 12.4432 12.7254 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.7656 0.4161 ( 2983 PWs) bands (ev): -38.7231 -38.7231 -38.7137 -38.7137 -17.7454 -17.7454 -17.7236 -17.7236 -17.2829 -17.2829 -17.2399 -17.2399 -17.2016 -17.2016 -17.1588 -17.1588 1.1606 1.1606 4.2639 4.2639 6.2589 6.2589 6.8242 6.8242 8.0944 8.0944 8.4861 8.4861 9.8763 9.8763 10.6886 10.6886 12.1363 12.1363 12.8770 12.8770 13.0813 13.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.7656 0.6241 ( 3001 PWs) bands (ev): -38.7184 -38.7184 -38.7151 -38.7151 -17.7441 -17.7441 -17.7359 -17.7359 -17.2844 -17.2844 -17.2525 -17.2525 -17.2012 -17.2012 -17.1723 -17.1723 2.0294 2.0294 3.1613 3.1613 6.7188 6.7188 7.1522 7.1522 7.6905 7.6905 8.1709 8.1709 9.8366 9.8366 10.2333 10.2333 12.4706 12.4706 12.8044 12.8044 13.5224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4693 0.2080 ( 2988 PWs) bands (ev): -38.7295 -38.7295 -38.7126 -38.7126 -17.7471 -17.7471 -17.7005 -17.7005 -17.2759 -17.2759 -17.2244 -17.2244 -17.1950 -17.1950 -17.1407 -17.1407 0.3612 0.3612 4.3606 4.3606 6.6003 6.6003 7.3556 7.3556 8.2595 8.2595 9.0879 9.0879 10.4756 10.4756 11.1840 11.1840 11.9646 11.9646 12.3116 12.3116 12.5887 12.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4693 0.4161 ( 2994 PWs) bands (ev): -38.7248 -38.7248 -38.7131 -38.7131 -17.7469 -17.7469 -17.7146 -17.7146 -17.2805 -17.2805 -17.2330 -17.2330 -17.2035 -17.2035 -17.1549 -17.1549 0.9443 0.9443 4.2004 4.2004 6.1984 6.1984 7.1333 7.1333 8.1479 8.1479 8.8209 8.8209 9.8203 9.8203 10.8115 10.8115 12.0805 12.0805 12.8344 12.8344 12.9987 12.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4693 0.6241 ( 2993 PWs) bands (ev): -38.7194 -38.7194 -38.7152 -38.7152 -17.7431 -17.7431 -17.7315 -17.7315 -17.2794 -17.2794 -17.2529 -17.2529 -17.1959 -17.1959 -17.1701 -17.1701 1.8838 1.8838 3.0979 3.0979 6.4925 6.4925 7.2564 7.2564 7.9145 7.9145 8.4571 8.4571 9.8135 9.8135 10.2945 10.2945 12.2054 12.2054 12.5059 12.5059 13.5949 13.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2635 0.2080 ( 2997 PWs) bands (ev): -38.7340 -38.7340 -38.7095 -38.7095 -17.7539 -17.7539 -17.6808 -17.6808 -17.2787 -17.2787 -17.2183 -17.2183 -17.1904 -17.1904 -17.1344 -17.1344 0.0049 0.0049 4.2585 4.2585 7.1117 7.1117 7.6694 7.6694 8.3272 8.3272 9.5935 9.5935 10.4889 10.4889 11.3098 11.3098 11.5885 11.5885 12.0675 12.0675 12.6377 12.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7399 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2635 0.4161 ( 3003 PWs) bands (ev): -38.7281 -38.7281 -38.7112 -38.7112 -17.7502 -17.7502 -17.6997 -17.6997 -17.2757 -17.2757 -17.2200 -17.2200 -17.2106 -17.2106 -17.1526 -17.1526 0.6388 0.6388 4.1685 4.1685 6.0206 6.0206 7.9340 7.9340 8.2336 8.2336 9.2893 9.2893 9.6529 9.6529 10.7904 10.7904 12.0640 12.0640 12.5768 12.5768 13.0264 13.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2635 0.6241 ( 3000 PWs) bands (ev): -38.7210 -38.7210 -38.7149 -38.7149 -17.7411 -17.7411 -17.7231 -17.7231 -17.2682 -17.2682 -17.2460 -17.2460 -17.1981 -17.1981 -17.1741 -17.1741 1.6549 1.6549 2.9681 2.9681 6.4477 6.4477 7.4640 7.4640 8.3617 8.3617 8.8267 8.8267 9.5853 9.5853 10.1420 10.1420 12.3692 12.3692 12.7259 12.7259 13.3948 13.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0577 0.2080 ( 2994 PWs) bands (ev): -38.7370 -38.7370 -38.7072 -38.7072 -17.7595 -17.7595 -17.6688 -17.6688 -17.2833 -17.2833 -17.2204 -17.2204 -17.1815 -17.1815 -17.1299 -17.1299 -0.1915 -0.1915 4.3704 4.3704 7.1502 7.1502 7.9352 7.9352 8.3020 8.3020 10.0018 10.0018 10.5371 10.5371 10.7946 10.7946 11.6550 11.6550 12.1851 12.1851 12.7520 12.7520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0759 0.0759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0577 0.4161 ( 3008 PWs) bands (ev): -38.7303 -38.7303 -38.7097 -38.7097 -17.7526 -17.7526 -17.6902 -17.6902 -17.2724 -17.2724 -17.2216 -17.2216 -17.2049 -17.2049 -17.1557 -17.1557 0.4659 0.4659 4.1699 4.1699 6.1278 6.1278 8.1110 8.1110 8.3805 8.3805 9.5307 9.5307 9.6372 9.6372 10.5919 10.5919 12.1831 12.1831 12.2885 12.2885 12.8425 12.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0577 0.6241 ( 3003 PWs) bands (ev): -38.7220 -38.7220 -38.7146 -38.7146 -17.7392 -17.7392 -17.7170 -17.7170 -17.2578 -17.2578 -17.2348 -17.2348 -17.2080 -17.2080 -17.1835 -17.1835 1.5168 1.5168 2.8744 2.8744 6.6438 6.6438 7.6862 7.6862 8.5740 8.5740 8.9727 8.9727 9.3091 9.3091 9.9048 9.9048 12.6496 12.6496 13.1254 13.1254 13.2112 13.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2963 0.2080 ( 2981 PWs) bands (ev): -38.7330 -38.7330 -38.7091 -38.7091 -17.7565 -17.7565 -17.6897 -17.6897 -17.2821 -17.2821 -17.2253 -17.2253 -17.1956 -17.1956 -17.1327 -17.1327 0.2440 0.2440 4.7226 4.7226 6.3787 6.3787 7.5346 7.5346 8.1285 8.1285 8.8580 8.8580 10.5676 10.5676 11.1983 11.1983 11.9171 11.9171 12.2822 12.2822 12.5508 12.5508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2963 0.4161 ( 2993 PWs) bands (ev): -38.7272 -38.7272 -38.7107 -38.7107 -17.7518 -17.7518 -17.7056 -17.7056 -17.2769 -17.2769 -17.2279 -17.2279 -17.2127 -17.2127 -17.1573 -17.1573 0.8338 0.8338 4.2632 4.2632 6.4470 6.4470 7.1682 7.1682 8.1268 8.1268 8.7240 8.7240 9.7938 9.7938 10.6270 10.6270 12.5320 12.5320 12.9663 12.9663 13.0283 13.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.2963 0.6241 ( 3002 PWs) bands (ev): -38.7202 -38.7202 -38.7143 -38.7143 -17.7425 -17.7425 -17.7260 -17.7260 -17.2666 -17.2666 -17.2471 -17.2471 -17.2060 -17.2060 -17.1841 -17.1841 1.7829 1.7829 3.0185 3.0185 6.8925 6.8925 7.6319 7.6319 7.7929 7.7929 8.4140 8.4140 9.5732 9.5732 10.0292 10.0292 12.7426 12.7426 12.8642 12.8642 13.4817 13.4821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5022 0.2080 ( 2974 PWs) bands (ev): -38.7300 -38.7300 -38.7109 -38.7109 -17.7527 -17.7527 -17.7042 -17.7042 -17.2795 -17.2795 -17.2346 -17.2346 -17.1956 -17.1956 -17.1366 -17.1366 0.5442 0.5442 4.9664 4.9664 5.6919 5.6919 7.6220 7.6220 8.0046 8.0046 8.5268 8.5268 10.4500 10.4500 11.1027 11.1027 12.1029 12.1029 12.3306 12.3306 12.7471 12.7471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5022 0.4161 ( 2987 PWs) bands (ev): -38.7250 -38.7250 -38.7118 -38.7118 -17.7500 -17.7500 -17.7165 -17.7165 -17.2803 -17.2803 -17.2370 -17.2370 -17.2082 -17.2082 -17.1595 -17.1595 1.0829 1.0829 4.3190 4.3190 6.2300 6.2300 7.0371 7.0371 8.1431 8.1431 8.4138 8.4138 9.8763 9.8763 10.5585 10.5585 12.5774 12.5774 12.8591 12.8591 13.0312 13.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.5022 0.6241 ( 2995 PWs) bands (ev): -38.7191 -38.7191 -38.7144 -38.7144 -17.7443 -17.7443 -17.7320 -17.7320 -17.2784 -17.2784 -17.2438 -17.2438 -17.2119 -17.2119 -17.1797 -17.1797 1.9582 1.9582 3.1094 3.1094 6.9900 6.9900 7.2946 7.2946 7.7116 7.7116 8.1180 8.1180 9.7954 9.7954 10.1427 10.1427 12.8056 12.8056 12.9637 12.9637 13.3224 13.3228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7080 0.2080 ( 2991 PWs) bands (ev): -38.7263 -38.7263 -38.7146 -38.7146 -17.7423 -17.7423 -17.7159 -17.7159 -17.2729 -17.2729 -17.2393 -17.2393 -17.1891 -17.1891 -17.1453 -17.1453 0.6446 0.6446 4.6896 4.6896 5.6778 5.6778 7.4649 7.4649 8.5283 8.5283 8.5430 8.5430 10.3394 10.3394 11.2949 11.2949 11.6242 11.6242 12.5475 12.5476 12.7159 12.7159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7080 0.4161 ( 2980 PWs) bands (ev): -38.7225 -38.7225 -38.7143 -38.7143 -17.7436 -17.7436 -17.7260 -17.7260 -17.2838 -17.2838 -17.2407 -17.2407 -17.1991 -17.1991 -17.1592 -17.1592 1.1792 1.1792 4.2759 4.2759 6.2634 6.2634 6.6257 6.6257 8.2236 8.2236 8.5407 8.5407 9.9553 9.9553 10.6914 10.6914 11.9468 11.9468 12.9340 12.9340 13.0741 13.0741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.7080 0.6241 ( 2983 PWs) bands (ev): -38.7182 -38.7182 -38.7153 -38.7153 -17.7442 -17.7442 -17.7367 -17.7367 -17.2894 -17.2894 -17.2459 -17.2459 -17.2063 -17.2063 -17.1678 -17.1678 2.0472 2.0472 3.1771 3.1771 6.7637 6.7637 6.9473 6.9473 7.7255 7.7255 8.1177 8.1177 10.0459 10.0459 10.3151 10.3151 12.2976 12.2976 12.7362 12.7362 13.4954 13.4956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9138 0.2080 ( 2988 PWs) bands (ev): -38.7248 -38.7248 -38.7173 -38.7173 -17.7341 -17.7341 -17.7148 -17.7148 -17.2678 -17.2678 -17.2322 -17.2322 -17.1853 -17.1853 -17.1508 -17.1508 0.4627 0.4627 4.1353 4.1353 6.5011 6.5011 7.3491 7.3491 8.5900 8.5900 9.2768 9.2768 10.2704 10.2704 11.2870 11.2870 11.7541 11.7541 12.4031 12.4031 12.5788 12.5789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9138 0.4161 ( 2989 PWs) bands (ev): -38.7216 -38.7216 -38.7163 -38.7163 -17.7387 -17.7387 -17.7259 -17.7259 -17.2823 -17.2823 -17.2401 -17.2401 -17.1910 -17.1910 -17.1563 -17.1563 1.0402 1.0402 4.1405 4.1405 6.0800 6.0800 6.9294 6.9294 8.2230 8.2230 8.9579 8.9579 9.9845 9.9845 11.0522 11.0522 11.5205 11.5205 12.6854 12.6855 13.0215 13.0217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.9138 0.6241 ( 2986 PWs) bands (ev): -38.7182 -38.7182 -38.7163 -38.7163 -17.7424 -17.7424 -17.7369 -17.7369 -17.2894 -17.2894 -17.2532 -17.2532 -17.1915 -17.1915 -17.1599 -17.1599 1.9717 1.9717 3.1670 3.1670 6.2351 6.2351 6.9740 6.9740 7.9218 7.9218 8.4475 8.4475 10.2652 10.2652 10.6729 10.6729 11.5978 11.5978 12.0768 12.0768 13.5802 13.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3211 0.2080 ( 2988 PWs) bands (ev): -38.7286 -38.7286 -38.7150 -38.7150 -17.7389 -17.7389 -17.6978 -17.6978 -17.2669 -17.2669 -17.2197 -17.2197 -17.1890 -17.1890 -17.1465 -17.1465 0.1749 0.1749 3.8319 3.8319 7.2213 7.2213 7.6848 7.6848 8.5636 8.5636 9.7315 9.7315 10.3738 10.3738 11.3715 11.3715 11.6389 11.6389 12.0435 12.0435 12.4673 12.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3211 0.4161 ( 2992 PWs) bands (ev): -38.7244 -38.7244 -38.7149 -38.7149 -17.7422 -17.7422 -17.7137 -17.7137 -17.2773 -17.2773 -17.2352 -17.2352 -17.1907 -17.1907 -17.1513 -17.1513 0.7964 0.7964 4.0487 4.0487 5.7292 5.7292 7.9031 7.9031 8.2491 8.2491 9.4693 9.4693 9.8144 9.8144 11.0541 11.0541 11.6338 11.6338 12.5567 12.5568 12.6683 12.6683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3211 0.6241 ( 2987 PWs) bands (ev): -38.7196 -38.7196 -38.7163 -38.7163 -17.7418 -17.7418 -17.7315 -17.7315 -17.2801 -17.2801 -17.2572 -17.2572 -17.1810 -17.1810 -17.1597 -17.1597 1.7965 1.7965 3.0837 3.0837 5.9570 5.9570 7.0349 7.0349 8.4403 8.4403 8.9180 8.9180 10.1242 10.1242 10.6150 10.6150 11.6833 11.6833 12.0637 12.0637 13.1953 13.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1153 0.2080 ( 2995 PWs) bands (ev): -38.7324 -38.7324 -38.7118 -38.7118 -17.7469 -17.7469 -17.6837 -17.6837 -17.2717 -17.2717 -17.2148 -17.2148 -17.1895 -17.1895 -17.1397 -17.1397 -0.0180 -0.0180 3.8968 3.8968 7.1453 7.1453 8.4067 8.4067 8.4414 8.4414 9.6727 9.6727 10.7114 10.7114 11.1130 11.1130 11.4878 11.4878 11.8023 11.8024 12.6454 12.6454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1153 0.4161 ( 3008 PWs) bands (ev): -38.7271 -38.7271 -38.7128 -38.7128 -17.7467 -17.7467 -17.7029 -17.7029 -17.2751 -17.2751 -17.2268 -17.2268 -17.1984 -17.1984 -17.1494 -17.1494 0.6261 0.6261 4.0755 4.0755 5.6962 5.6962 8.2491 8.2491 8.5142 8.5142 9.5327 9.5327 9.8003 9.8003 10.7989 10.7989 11.7463 11.7463 12.3120 12.3120 12.7090 12.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1153 0.6241 ( 2998 PWs) bands (ev): -38.7208 -38.7208 -38.7157 -38.7157 -17.7412 -17.7412 -17.7256 -17.7256 -17.2714 -17.2714 -17.2541 -17.2541 -17.1838 -17.1838 -17.1652 -17.1652 1.6599 1.6599 2.9945 2.9945 6.0513 6.0513 7.2071 7.2071 8.7237 8.7237 9.1284 9.1284 9.7835 9.7835 10.3068 10.3068 12.0603 12.0603 12.6392 12.6392 13.0174 13.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0905 0.2080 ( 2997 PWs) bands (ev): -38.7340 -38.7340 -38.7095 -38.7095 -17.7539 -17.7539 -17.6808 -17.6808 -17.2787 -17.2787 -17.2183 -17.2183 -17.1904 -17.1904 -17.1344 -17.1344 0.0049 0.0049 4.2585 4.2585 7.1117 7.1117 7.6694 7.6694 8.3272 8.3272 9.5935 9.5935 10.4889 10.4889 11.3098 11.3098 11.5885 11.5885 12.0675 12.0675 12.6377 12.6377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7399 0.7399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0905 0.4161 ( 3003 PWs) bands (ev): -38.7281 -38.7281 -38.7112 -38.7112 -17.7502 -17.7502 -17.6997 -17.6997 -17.2757 -17.2757 -17.2200 -17.2200 -17.2106 -17.2106 -17.1526 -17.1526 0.6388 0.6388 4.1685 4.1685 6.0206 6.0206 7.9340 7.9340 8.2336 8.2336 9.2893 9.2893 9.6529 9.6529 10.7904 10.7904 12.0640 12.0640 12.5768 12.5768 13.0264 13.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.0905 0.6241 ( 3000 PWs) bands (ev): -38.7210 -38.7210 -38.7149 -38.7149 -17.7411 -17.7411 -17.7231 -17.7231 -17.2682 -17.2682 -17.2460 -17.2460 -17.1981 -17.1981 -17.1741 -17.1741 1.6549 1.6549 2.9681 2.9681 6.4477 6.4477 7.4640 7.4640 8.3617 8.3617 8.8267 8.8267 9.5853 9.5853 10.1420 10.1420 12.3692 12.3692 12.7259 12.7259 13.3948 13.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4445 0.2080 ( 2976 PWs) bands (ev): -38.7289 -38.7289 -38.7120 -38.7120 -17.7494 -17.7494 -17.7079 -17.7079 -17.2791 -17.2791 -17.2315 -17.2315 -17.1970 -17.1970 -17.1389 -17.1389 0.5810 0.5810 4.7066 4.7066 6.0479 6.0479 7.5417 7.5417 7.7154 7.7154 8.7401 8.7401 10.4656 10.4656 11.0537 11.0537 12.2426 12.2426 12.3288 12.3288 12.7135 12.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9402 0.9402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4445 0.4161 ( 2994 PWs) bands (ev): -38.7242 -38.7242 -38.7125 -38.7125 -17.7483 -17.7483 -17.7194 -17.7194 -17.2813 -17.2813 -17.2382 -17.2382 -17.2061 -17.2061 -17.1588 -17.1588 1.1179 1.1179 4.2750 4.2750 6.2454 6.2454 7.1330 7.1330 7.9054 7.9054 8.4301 8.4301 9.8522 9.8522 10.6152 10.6152 12.4976 12.4976 12.7516 12.7516 13.0976 13.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.4445 0.6241 ( 2996 PWs) bands (ev): -38.7188 -38.7188 -38.7146 -38.7146 -17.7442 -17.7442 -17.7338 -17.7338 -17.2754 -17.2754 -17.2584 -17.2584 -17.1980 -17.1980 -17.1804 -17.1804 1.9897 1.9897 3.1303 3.1303 6.7842 6.7842 7.4595 7.4595 7.5800 7.5800 8.1971 8.1971 9.6758 9.6758 10.1129 10.1129 12.7419 12.7419 12.8814 12.8814 13.5403 13.5461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6503 0.2080 ( 2983 PWs) bands (ev): -38.7272 -38.7272 -38.7137 -38.7137 -17.7447 -17.7447 -17.7132 -17.7132 -17.2758 -17.2758 -17.2350 -17.2350 -17.1929 -17.1929 -17.1428 -17.1428 0.6254 0.6254 4.6442 4.6442 5.8977 5.8977 7.4547 7.4547 8.0528 8.0528 8.7680 8.7680 10.4115 10.4115 11.0959 11.0959 11.9852 11.9852 12.4432 12.4432 12.7254 12.7254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6503 0.4161 ( 2983 PWs) bands (ev): -38.7231 -38.7231 -38.7137 -38.7137 -17.7454 -17.7454 -17.7236 -17.7236 -17.2829 -17.2829 -17.2399 -17.2399 -17.2016 -17.2016 -17.1588 -17.1588 1.1606 1.1606 4.2639 4.2639 6.2589 6.2589 6.8242 6.8242 8.0944 8.0944 8.4861 8.4861 9.8763 9.8763 10.6886 10.6886 12.1363 12.1363 12.8770 12.8770 13.0814 13.0814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.6503 0.6241 ( 3001 PWs) bands (ev): -38.7184 -38.7184 -38.7151 -38.7151 -17.7441 -17.7441 -17.7359 -17.7359 -17.2844 -17.2844 -17.2525 -17.2525 -17.2012 -17.2012 -17.1723 -17.1723 2.0294 2.0294 3.1613 3.1613 6.7188 6.7188 7.1522 7.1522 7.6905 7.6905 8.1709 8.1709 9.8366 9.8366 10.2333 10.2333 12.4706 12.4706 12.8044 12.8044 13.5224 13.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8562 0.2080 ( 2988 PWs) bands (ev): -38.7248 -38.7248 -38.7173 -38.7173 -17.7341 -17.7341 -17.7148 -17.7148 -17.2678 -17.2678 -17.2322 -17.2322 -17.1853 -17.1853 -17.1508 -17.1508 0.4627 0.4627 4.1353 4.1353 6.5011 6.5011 7.3491 7.3491 8.5900 8.5900 9.2768 9.2768 10.2704 10.2704 11.2870 11.2870 11.7541 11.7541 12.4031 12.4031 12.5788 12.5788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8562 0.4161 ( 2989 PWs) bands (ev): -38.7216 -38.7216 -38.7163 -38.7163 -17.7387 -17.7387 -17.7259 -17.7259 -17.2823 -17.2823 -17.2401 -17.2401 -17.1910 -17.1910 -17.1563 -17.1563 1.0402 1.0402 4.1405 4.1405 6.0800 6.0800 6.9294 6.9294 8.2230 8.2230 8.9579 8.9579 9.9845 9.9845 11.0522 11.0522 11.5205 11.5205 12.6854 12.6854 13.0214 13.0214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.8562 0.6241 ( 2986 PWs) bands (ev): -38.7182 -38.7182 -38.7163 -38.7163 -17.7424 -17.7424 -17.7369 -17.7369 -17.2894 -17.2894 -17.2532 -17.2532 -17.1915 -17.1915 -17.1599 -17.1599 1.9717 1.9717 3.1670 3.1670 6.2351 6.2351 6.9740 6.9740 7.9218 7.9218 8.4475 8.4475 10.2652 10.2652 10.6729 10.6729 11.5978 11.5978 12.0768 12.0768 13.5802 13.5802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0620 0.2080 ( 2988 PWs) bands (ev): -38.7218 -38.7218 -38.7217 -38.7217 -17.7233 -17.7233 -17.7144 -17.7144 -17.2591 -17.2591 -17.2264 -17.2264 -17.1809 -17.1809 -17.1559 -17.1559 0.2593 0.2593 3.6499 3.6499 7.2657 7.2657 7.6502 7.6502 8.6925 8.6925 9.9124 9.9124 10.1941 10.1941 11.3634 11.3634 11.8430 11.8430 12.0173 12.0173 12.2544 12.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0620 0.4161 ( 2983 PWs) bands (ev): -38.7197 -38.7197 -38.7196 -38.7196 -17.7323 -17.7323 -17.7262 -17.7262 -17.2769 -17.2769 -17.2420 -17.2420 -17.1795 -17.1795 -17.1541 -17.1541 0.8743 0.8743 3.9683 3.9683 5.6580 5.6580 7.8097 7.8097 8.2548 8.2548 9.5914 9.5914 9.9521 9.9521 11.1557 11.1557 11.4738 11.4738 12.4021 12.4021 12.5447 12.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-1.0620 0.6241 ( 2979 PWs) bands (ev): -38.7180 -38.7180 -38.7179 -38.7179 -17.7403 -17.7403 -17.7372 -17.7372 -17.2844 -17.2844 -17.2609 -17.2609 -17.1742 -17.1742 -17.1546 -17.1546 1.8661 1.8661 3.1390 3.1390 5.7622 5.7622 6.8523 6.8523 8.4648 8.4648 8.9589 8.9589 10.5512 10.5512 11.0717 11.0717 11.1022 11.1022 11.6356 11.6356 13.0477 13.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0285 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1730 0.2080 ( 2996 PWs) bands (ev): -38.7258 -38.7258 -38.7183 -38.7183 -17.7286 -17.7286 -17.7038 -17.7038 -17.2584 -17.2584 -17.2210 -17.2210 -17.1839 -17.1839 -17.1527 -17.1527 0.1421 0.1421 3.5361 3.5361 7.2149 7.2149 8.5008 8.5008 8.6568 8.6568 9.4986 9.4986 10.9287 10.9287 11.2038 11.2038 11.4738 11.4738 11.7241 11.7241 12.3412 12.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1730 0.4161 ( 2988 PWs) bands (ev): -38.7226 -38.7226 -38.7174 -38.7174 -17.7363 -17.7363 -17.7187 -17.7187 -17.2739 -17.2739 -17.2408 -17.2408 -17.1791 -17.1791 -17.1517 -17.1517 0.7730 0.7730 3.9243 3.9243 5.5311 5.5311 8.0930 8.0930 8.6365 8.6365 9.6361 9.6361 9.9722 9.9722 11.1589 11.1589 11.3504 11.3504 12.1959 12.1959 12.5752 12.5752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1730 0.6241 ( 2987 PWs) bands (ev): -38.7192 -38.7192 -38.7173 -38.7173 -17.7408 -17.7408 -17.7344 -17.7344 -17.2775 -17.2775 -17.2651 -17.2651 -17.1671 -17.1671 -17.1570 -17.1570 1.7900 1.7900 3.1004 3.1004 5.6581 5.6581 6.8522 6.8522 8.8638 8.8638 9.2790 9.2790 10.1029 10.1029 10.6494 10.6494 11.6506 11.6506 12.2663 12.2663 12.5431 12.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0329 0.2080 ( 2988 PWs) bands (ev): -38.7286 -38.7286 -38.7150 -38.7150 -17.7389 -17.7389 -17.6978 -17.6978 -17.2669 -17.2669 -17.2197 -17.2197 -17.1890 -17.1890 -17.1465 -17.1465 0.1749 0.1749 3.8319 3.8319 7.2213 7.2213 7.6848 7.6848 8.5636 8.5636 9.7315 9.7315 10.3738 10.3738 11.3715 11.3715 11.6389 11.6389 12.0435 12.0435 12.4673 12.4673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0329 0.4161 ( 2992 PWs) bands (ev): -38.7244 -38.7244 -38.7149 -38.7149 -17.7422 -17.7422 -17.7137 -17.7137 -17.2773 -17.2773 -17.2352 -17.2352 -17.1907 -17.1907 -17.1513 -17.1513 0.7964 0.7964 4.0487 4.0487 5.7292 5.7292 7.9031 7.9031 8.2491 8.2491 9.4693 9.4693 9.8144 9.8144 11.0541 11.0541 11.6338 11.6338 12.5567 12.5568 12.6683 12.6684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.0329 0.6241 ( 2987 PWs) bands (ev): -38.7196 -38.7196 -38.7163 -38.7163 -17.7418 -17.7418 -17.7315 -17.7315 -17.2801 -17.2801 -17.2572 -17.2572 -17.1810 -17.1810 -17.1597 -17.1597 1.7965 1.7965 3.0837 3.0837 5.9570 5.9570 7.0349 7.0349 8.4403 8.4403 8.9180 8.9180 10.1242 10.1242 10.6150 10.6150 11.6833 11.6833 12.0637 12.0637 13.1953 13.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2387 0.2080 ( 2988 PWs) bands (ev): -38.7295 -38.7295 -38.7126 -38.7126 -17.7471 -17.7471 -17.7005 -17.7005 -17.2759 -17.2759 -17.2244 -17.2244 -17.1950 -17.1950 -17.1407 -17.1407 0.3612 0.3612 4.3606 4.3606 6.6003 6.6003 7.3556 7.3556 8.2595 8.2595 9.0879 9.0879 10.4756 10.4756 11.1840 11.1840 11.9646 11.9646 12.3116 12.3116 12.5887 12.5887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2387 0.4161 ( 2994 PWs) bands (ev): -38.7248 -38.7248 -38.7131 -38.7131 -17.7469 -17.7469 -17.7146 -17.7146 -17.2805 -17.2805 -17.2330 -17.2330 -17.2035 -17.2035 -17.1549 -17.1549 0.9443 0.9443 4.2004 4.2004 6.1984 6.1984 7.1333 7.1333 8.1479 8.1479 8.8209 8.8209 9.8203 9.8203 10.8115 10.8115 12.0805 12.0805 12.8344 12.8344 12.9987 12.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2387 0.6241 ( 2993 PWs) bands (ev): -38.7194 -38.7194 -38.7152 -38.7152 -17.7431 -17.7431 -17.7315 -17.7315 -17.2794 -17.2794 -17.2529 -17.2529 -17.1959 -17.1959 -17.1701 -17.1701 1.8838 1.8838 3.0979 3.0979 6.4925 6.4925 7.2564 7.2564 7.9145 7.9145 8.4571 8.4571 9.8135 9.8135 10.2945 10.2945 12.2054 12.2054 12.5059 12.5059 13.5949 13.5950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5031 ev ! total energy = -216.45922200 Ry Harris-Foulkes estimate = -216.45922201 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.74772649 Ry hartree contribution = 44.44206414 Ry xc contribution = -45.06754004 Ry ewald contribution = -147.08590341 Ry smearing contrib. (-TS) = -0.00011621 Ry convergence has been achieved in 21 iterations Writing output data file ScSi.save init_run : 12.47s CPU 23.72s WALL ( 1 calls) electrons : 613.39s CPU 622.86s WALL ( 1 calls) Called by init_run: wfcinit : 9.21s CPU 10.06s WALL ( 1 calls) potinit : 0.44s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 546.33s CPU 550.51s WALL ( 22 calls) sum_band : 63.28s CPU 64.33s WALL ( 22 calls) v_of_rho : 0.29s CPU 0.95s WALL ( 22 calls) v_h : 0.03s CPU 0.04s WALL ( 22 calls) v_xc : 0.25s CPU 0.75s WALL ( 22 calls) newd : 3.37s CPU 3.44s WALL ( 22 calls) mix_rho : 0.27s CPU 1.22s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.66s CPU 1.32s WALL ( 7740 calls) cegterg : 528.24s CPU 532.00s WALL ( 3784 calls) Called by sum_band: sum_band:bec : 4.94s CPU 6.60s WALL ( 3784 calls) addusdens : 1.10s CPU 1.10s WALL ( 22 calls) Called by *egterg: h_psi : 287.89s CPU 296.37s WALL ( 18050 calls) s_psi : 23.90s CPU 24.48s WALL ( 18050 calls) g_psi : 0.45s CPU 0.59s WALL ( 14094 calls) cdiaghg : 139.89s CPU 137.78s WALL ( 17706 calls) cegterg:over : 36.06s CPU 31.68s WALL ( 14094 calls) cegterg:upda : 3.97s CPU 8.45s WALL ( 14094 calls) cegterg:last : 2.16s CPU 3.64s WALL ( 4083 calls) Called by h_psi: h_psi:vloc : 240.90s CPU 248.36s WALL ( 18050 calls) h_psi:vnl : 46.71s CPU 47.28s WALL ( 18050 calls) add_vuspsi : 12.64s CPU 18.62s WALL ( 18050 calls) General routines calbec : 44.59s CPU 37.71s WALL ( 21834 calls) fft : 0.63s CPU 1.99s WALL ( 676 calls) ffts : 0.12s CPU 0.11s WALL ( 176 calls) fftw : 268.99s CPU 273.08s WALL ( 1956036 calls) interpolate : 0.40s CPU 0.43s WALL ( 176 calls) Parallel routines fft_scatter : 168.98s CPU 167.67s WALL ( 1956888 calls) PWSCF : 10m41.87s CPU 11m47.67s WALL This run was terminated on: 7:14: 1 21Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=