Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cl2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 24 7 1613 1194 187 Max 30 25 8 1626 1215 192 Sum 1073 883 257 58277 43363 6803 bravais-lattice index = 14 lattice parameter (alat) = 8.4208 a.u. unit-cell volume = 1030.5667 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.420756 celldm(2)= 1.000000 celldm(3)= 2.025896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.523650 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.523650 0.851934 0.000000 ) a(3) = ( 0.000000 0.000000 2.025896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.614660 -0.000000 ) b(2) = ( 0.000000 1.173800 -0.000000 ) b(3) = ( 0.000000 0.000000 0.493609 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0068366 0.0122271 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0136733 0.0244542 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0205100 0.0366813 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0273466 0.0489083 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0341833 0.0611354 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0410199 0.0733625 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0478566 0.0855896 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0546932 0.0978167 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0615299 0.1100438 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0683665 0.1222709 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0752032 0.1344980 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0820398 0.1467251 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0888765 0.1589522 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0957131 0.1711792 -0.0000000), wk = 0.0027778 k( 16) = ( 0.1025498 0.1834063 -0.0000000), wk = 0.0027778 k( 17) = ( 0.1093865 0.1956334 -0.0000000), wk = 0.0027778 k( 18) = ( 0.1162231 0.2078605 -0.0000000), wk = 0.0027778 k( 19) = ( 0.1230598 0.2200876 -0.0000000), wk = 0.0027778 k( 20) = ( 0.1298964 0.2323147 -0.0000000), wk = 0.0027778 k( 21) = ( 0.1367331 0.2445418 -0.0000000), wk = 0.0027778 k( 22) = ( 0.1435697 0.2567689 -0.0000000), wk = 0.0027778 k( 23) = ( 0.1504064 0.2689959 -0.0000000), wk = 0.0027778 k( 24) = ( 0.1572430 0.2812230 -0.0000000), wk = 0.0027778 k( 25) = ( 0.1640797 0.2934501 -0.0000000), wk = 0.0027778 k( 26) = ( 0.1709163 0.3056772 -0.0000000), wk = 0.0027778 k( 27) = ( 0.1777530 0.3179043 -0.0000000), wk = 0.0027778 k( 28) = ( 0.1845896 0.3301314 -0.0000000), wk = 0.0027778 k( 29) = ( 0.1914263 0.3423585 -0.0000000), wk = 0.0027778 k( 30) = ( 0.1982630 0.3545856 -0.0000000), wk = 0.0027778 k( 31) = ( 0.2050996 0.3668126 -0.0000000), wk = 0.0027778 k( 32) = ( 0.2119363 0.3790397 -0.0000000), wk = 0.0027778 k( 33) = ( 0.2187729 0.3912668 -0.0000000), wk = 0.0027778 k( 34) = ( 0.2256096 0.4034939 -0.0000000), wk = 0.0027778 k( 35) = ( 0.2324462 0.4157210 -0.0000000), wk = 0.0027778 k( 36) = ( 0.2392829 0.4279481 -0.0000000), wk = 0.0027778 k( 37) = ( 0.2461195 0.4401752 -0.0000000), wk = 0.0027778 k( 38) = ( 0.2529562 0.4524023 -0.0000000), wk = 0.0027778 k( 39) = ( 0.2597928 0.4646294 -0.0000000), wk = 0.0027778 k( 40) = ( 0.2666295 0.4768564 -0.0000000), wk = 0.0027778 k( 41) = ( 0.2734662 0.4890835 -0.0000000), wk = 0.0027778 k( 42) = ( 0.2803028 0.5013106 -0.0000000), wk = 0.0027778 k( 43) = ( 0.2871395 0.5135377 -0.0000000), wk = 0.0027778 k( 44) = ( 0.2939761 0.5257648 -0.0000000), wk = 0.0027778 k( 45) = ( 0.3008128 0.5379919 -0.0000000), wk = 0.0027778 k( 46) = ( 0.3076494 0.5502190 -0.0000000), wk = 0.0027778 k( 47) = ( 0.3144861 0.5624461 -0.0000000), wk = 0.0027778 k( 48) = ( 0.3213227 0.5746731 -0.0000000), wk = 0.0027778 k( 49) = ( 0.3281594 0.5869002 -0.0000000), wk = 0.0027778 k( 50) = ( 0.3281594 0.5869002 -0.0000000), wk = 0.0027778 k( 51) = ( 0.3144861 0.5869002 -0.0000000), wk = 0.0027778 k( 52) = ( 0.3008128 0.5869002 -0.0000000), wk = 0.0027778 k( 53) = ( 0.2871395 0.5869002 -0.0000000), wk = 0.0027778 k( 54) = ( 0.2734662 0.5869002 -0.0000000), wk = 0.0027778 k( 55) = ( 0.2597928 0.5869002 -0.0000000), wk = 0.0027778 k( 56) = ( 0.2461195 0.5869002 -0.0000000), wk = 0.0027778 k( 57) = ( 0.2324462 0.5869002 -0.0000000), wk = 0.0027778 k( 58) = ( 0.2187729 0.5869002 -0.0000000), wk = 0.0027778 k( 59) = ( 0.2050996 0.5869002 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1914263 0.5869002 -0.0000000), wk = 0.0027778 k( 61) = ( 0.1777530 0.5869002 -0.0000000), wk = 0.0027778 k( 62) = ( 0.1640797 0.5869002 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1504064 0.5869002 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1367331 0.5869002 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1230598 0.5869002 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1093865 0.5869002 -0.0000000), wk = 0.0027778 k( 67) = ( 0.0957131 0.5869002 -0.0000000), wk = 0.0027778 k( 68) = ( 0.0820398 0.5869002 -0.0000000), wk = 0.0027778 k( 69) = ( 0.0683665 0.5869002 -0.0000000), wk = 0.0027778 k( 70) = ( 0.0546932 0.5869002 -0.0000000), wk = 0.0027778 k( 71) = ( 0.0410199 0.5869002 -0.0000000), wk = 0.0027778 k( 72) = ( 0.0273466 0.5869002 -0.0000000), wk = 0.0027778 k( 73) = ( 0.0136733 0.5869002 -0.0000000), wk = 0.0027778 k( 74) = ( 0.0000000 0.5869002 -0.0000000), wk = 0.0027778 k( 75) = ( 0.0000000 0.5869002 -0.0000000), wk = 0.0027778 k( 76) = ( 0.0000000 0.5869002 0.0137114), wk = 0.0027778 k( 77) = ( 0.0000000 0.5869002 0.0274227), wk = 0.0027778 k( 78) = ( 0.0000000 0.5869002 0.0411341), wk = 0.0027778 k( 79) = ( 0.0000000 0.5869002 0.0548454), wk = 0.0027778 k( 80) = ( 0.0000000 0.5869002 0.0685568), wk = 0.0027778 k( 81) = ( 0.0000000 0.5869002 0.0822681), wk = 0.0027778 k( 82) = ( 0.0000000 0.5869002 0.0959795), wk = 0.0027778 k( 83) = ( 0.0000000 0.5869002 0.1096908), wk = 0.0027778 k( 84) = ( 0.0000000 0.5869002 0.1234022), wk = 0.0027778 k( 85) = ( 0.0000000 0.5869002 0.1371135), wk = 0.0027778 k( 86) = ( 0.0000000 0.5869002 0.1508249), wk = 0.0027778 k( 87) = ( 0.0000000 0.5869002 0.1645362), wk = 0.0027778 k( 88) = ( 0.0000000 0.5869002 0.1782476), wk = 0.0027778 k( 89) = ( 0.0000000 0.5869002 0.1919589), wk = 0.0027778 k( 90) = ( 0.0000000 0.5869002 0.2056703), wk = 0.0027778 k( 91) = ( 0.0000000 0.5869002 0.2193816), wk = 0.0027778 k( 92) = ( 0.0000000 0.5869002 0.2330930), wk = 0.0027778 k( 93) = ( 0.0000000 0.5869002 0.2468043), wk = 0.0027778 k( 94) = ( 0.0000000 0.5869002 0.2468043), wk = 0.0027778 k( 95) = ( 0.0136733 0.5869002 0.2468043), wk = 0.0027778 k( 96) = ( 0.0273466 0.5869002 0.2468043), wk = 0.0027778 k( 97) = ( 0.0410199 0.5869002 0.2468043), wk = 0.0027778 k( 98) = ( 0.0546932 0.5869002 0.2468043), wk = 0.0027778 k( 99) = ( 0.0683665 0.5869002 0.2468043), wk = 0.0027778 k( 100) = ( 0.0820398 0.5869002 0.2468043), wk = 0.0027778 k( 101) = ( 0.0957131 0.5869002 0.2468043), wk = 0.0027778 k( 102) = ( 0.1093865 0.5869002 0.2468043), wk = 0.0027778 k( 103) = ( 0.1230598 0.5869002 0.2468043), wk = 0.0027778 k( 104) = ( 0.1367331 0.5869002 0.2468043), wk = 0.0027778 k( 105) = ( 0.1504064 0.5869002 0.2468043), wk = 0.0027778 k( 106) = ( 0.1640797 0.5869002 0.2468043), wk = 0.0027778 k( 107) = ( 0.1777530 0.5869002 0.2468043), wk = 0.0027778 k( 108) = ( 0.1914263 0.5869002 0.2468043), wk = 0.0027778 k( 109) = ( 0.2050996 0.5869002 0.2468043), wk = 0.0027778 k( 110) = ( 0.2187729 0.5869002 0.2468043), wk = 0.0027778 k( 111) = ( 0.2324462 0.5869002 0.2468043), wk = 0.0027778 k( 112) = ( 0.2461195 0.5869002 0.2468043), wk = 0.0027778 k( 113) = ( 0.2597928 0.5869002 0.2468043), wk = 0.0027778 k( 114) = ( 0.2734662 0.5869002 0.2468043), wk = 0.0027778 k( 115) = ( 0.2871395 0.5869002 0.2468043), wk = 0.0027778 k( 116) = ( 0.3008128 0.5869002 0.2468043), wk = 0.0027778 k( 117) = ( 0.3144861 0.5869002 0.2468043), wk = 0.0027778 k( 118) = ( 0.3281594 0.5869002 0.2468043), wk = 0.0027778 k( 119) = ( 0.3281594 0.5869002 0.2468043), wk = 0.0027778 k( 120) = ( 0.3213227 0.5746731 0.2468043), wk = 0.0027778 k( 121) = ( 0.3144861 0.5624461 0.2468043), wk = 0.0027778 k( 122) = ( 0.3076494 0.5502190 0.2468043), wk = 0.0027778 k( 123) = ( 0.3008128 0.5379919 0.2468043), wk = 0.0027778 k( 124) = ( 0.2939761 0.5257648 0.2468043), wk = 0.0027778 k( 125) = ( 0.2871395 0.5135377 0.2468043), wk = 0.0027778 k( 126) = ( 0.2803028 0.5013106 0.2468043), wk = 0.0027778 k( 127) = ( 0.2734662 0.4890835 0.2468043), wk = 0.0027778 k( 128) = ( 0.2666295 0.4768564 0.2468043), wk = 0.0027778 k( 129) = ( 0.2597928 0.4646294 0.2468043), wk = 0.0027778 k( 130) = ( 0.2529562 0.4524023 0.2468043), wk = 0.0027778 k( 131) = ( 0.2461195 0.4401752 0.2468043), wk = 0.0027778 k( 132) = ( 0.2392829 0.4279481 0.2468043), wk = 0.0027778 k( 133) = ( 0.2324462 0.4157210 0.2468043), wk = 0.0027778 k( 134) = ( 0.2256096 0.4034939 0.2468043), wk = 0.0027778 k( 135) = ( 0.2187729 0.3912668 0.2468043), wk = 0.0027778 k( 136) = ( 0.2119363 0.3790397 0.2468043), wk = 0.0027778 k( 137) = ( 0.2050996 0.3668126 0.2468043), wk = 0.0027778 k( 138) = ( 0.1982630 0.3545856 0.2468043), wk = 0.0027778 k( 139) = ( 0.1914263 0.3423585 0.2468043), wk = 0.0027778 k( 140) = ( 0.1845896 0.3301314 0.2468043), wk = 0.0027778 k( 141) = ( 0.1777530 0.3179043 0.2468043), wk = 0.0027778 k( 142) = ( 0.1709163 0.3056772 0.2468043), wk = 0.0027778 k( 143) = ( 0.1640797 0.2934501 0.2468043), wk = 0.0027778 k( 144) = ( 0.1572430 0.2812230 0.2468043), wk = 0.0027778 k( 145) = ( 0.1504064 0.2689959 0.2468043), wk = 0.0027778 k( 146) = ( 0.1435697 0.2567689 0.2468043), wk = 0.0027778 k( 147) = ( 0.1367331 0.2445418 0.2468043), wk = 0.0027778 k( 148) = ( 0.1298964 0.2323147 0.2468043), wk = 0.0027778 k( 149) = ( 0.1230598 0.2200876 0.2468043), wk = 0.0027778 k( 150) = ( 0.1162231 0.2078605 0.2468043), wk = 0.0027778 k( 151) = ( 0.1093865 0.1956334 0.2468043), wk = 0.0027778 k( 152) = ( 0.1025498 0.1834063 0.2468043), wk = 0.0027778 k( 153) = ( 0.0957131 0.1711792 0.2468043), wk = 0.0027778 k( 154) = ( 0.0888765 0.1589522 0.2468043), wk = 0.0027778 k( 155) = ( 0.0820398 0.1467251 0.2468043), wk = 0.0027778 k( 156) = ( 0.0752032 0.1344980 0.2468043), wk = 0.0027778 k( 157) = ( 0.0683665 0.1222709 0.2468043), wk = 0.0027778 k( 158) = ( 0.0615299 0.1100438 0.2468043), wk = 0.0027778 k( 159) = ( 0.0546932 0.0978167 0.2468043), wk = 0.0027778 k( 160) = ( 0.0478566 0.0855896 0.2468043), wk = 0.0027778 k( 161) = ( 0.0410199 0.0733625 0.2468043), wk = 0.0027778 k( 162) = ( 0.0341833 0.0611354 0.2468043), wk = 0.0027778 k( 163) = ( 0.0273466 0.0489083 0.2468043), wk = 0.0027778 k( 164) = ( 0.0205100 0.0366813 0.2468043), wk = 0.0027778 k( 165) = ( 0.0136733 0.0244542 0.2468043), wk = 0.0027778 k( 166) = ( 0.0068366 0.0122271 0.2468043), wk = 0.0027778 k( 167) = ( 0.0000000 0.0000000 0.2468043), wk = 0.0027778 k( 168) = ( 0.0000000 0.0000000 0.2468043), wk = 0.0027778 k( 169) = ( 0.0000000 0.0000000 0.2330930), wk = 0.0027778 k( 170) = ( 0.0000000 0.0000000 0.2193816), wk = 0.0027778 k( 171) = ( 0.0000000 0.0000000 0.2056703), wk = 0.0027778 k( 172) = ( 0.0000000 0.0000000 0.1919589), wk = 0.0027778 k( 173) = ( 0.0000000 0.0000000 0.1782476), wk = 0.0027778 k( 174) = ( 0.0000000 0.0000000 0.1645362), wk = 0.0027778 k( 175) = ( 0.0000000 0.0000000 0.1508249), wk = 0.0027778 k( 176) = ( 0.0000000 0.0000000 0.1371135), wk = 0.0027778 k( 177) = ( 0.0000000 0.0000000 0.1234022), wk = 0.0027778 k( 178) = ( 0.0000000 0.0000000 0.1096908), wk = 0.0027778 k( 179) = ( 0.0000000 0.0000000 0.0959795), wk = 0.0027778 k( 180) = ( 0.0000000 0.0000000 0.0822681), wk = 0.0027778 k( 181) = ( 0.0000000 0.0000000 0.0685568), wk = 0.0027778 k( 182) = ( 0.0000000 0.0000000 0.0548454), wk = 0.0027778 k( 183) = ( 0.0000000 0.0000000 0.0411341), wk = 0.0027778 k( 184) = ( 0.0000000 0.0000000 0.0274227), wk = 0.0027778 k( 185) = ( 0.0000000 0.0000000 0.0137114), wk = 0.0027778 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 188) = ( -0.0121951 0.0068188 -0.0000000), wk = 0.0027778 k( 189) = ( -0.0243902 0.0136376 -0.0000000), wk = 0.0027778 k( 190) = ( -0.0365854 0.0204563 -0.0000000), wk = 0.0027778 k( 191) = ( -0.0487805 0.0272751 -0.0000000), wk = 0.0027778 k( 192) = ( -0.0609756 0.0340939 -0.0000000), wk = 0.0027778 k( 193) = ( -0.0731707 0.0409127 -0.0000000), wk = 0.0027778 k( 194) = ( -0.0853658 0.0477315 -0.0000000), wk = 0.0027778 k( 195) = ( -0.0975610 0.0545502 -0.0000000), wk = 0.0027778 k( 196) = ( -0.1097561 0.0613690 -0.0000000), wk = 0.0027778 k( 197) = ( -0.1219512 0.0681878 -0.0000000), wk = 0.0027778 k( 198) = ( -0.1341463 0.0750066 -0.0000000), wk = 0.0027778 k( 199) = ( -0.1463415 0.0818254 -0.0000000), wk = 0.0027778 k( 200) = ( -0.1585366 0.0886441 -0.0000000), wk = 0.0027778 k( 201) = ( -0.1707317 0.0954629 -0.0000000), wk = 0.0027778 k( 202) = ( -0.1829268 0.1022817 -0.0000000), wk = 0.0027778 k( 203) = ( -0.1951219 0.1091005 -0.0000000), wk = 0.0027778 k( 204) = ( -0.2073171 0.1159193 -0.0000000), wk = 0.0027778 k( 205) = ( -0.2195122 0.1227380 -0.0000000), wk = 0.0027778 k( 206) = ( -0.2317073 0.1295568 -0.0000000), wk = 0.0027778 k( 207) = ( -0.2439024 0.1363756 -0.0000000), wk = 0.0027778 k( 208) = ( -0.2560976 0.1431944 -0.0000000), wk = 0.0027778 k( 209) = ( -0.2682927 0.1500132 -0.0000000), wk = 0.0027778 k( 210) = ( -0.2804878 0.1568319 -0.0000000), wk = 0.0027778 k( 211) = ( -0.2926829 0.1636507 -0.0000000), wk = 0.0027778 k( 212) = ( -0.3048781 0.1704695 -0.0000000), wk = 0.0027778 k( 213) = ( -0.3170732 0.1772883 -0.0000000), wk = 0.0027778 k( 214) = ( -0.3292683 0.1841071 -0.0000000), wk = 0.0027778 k( 215) = ( -0.3414634 0.1909258 -0.0000000), wk = 0.0027778 k( 216) = ( -0.3536585 0.1977446 -0.0000000), wk = 0.0027778 k( 217) = ( -0.3658537 0.2045634 -0.0000000), wk = 0.0027778 k( 218) = ( -0.3780488 0.2113822 -0.0000000), wk = 0.0027778 k( 219) = ( -0.3902439 0.2182010 -0.0000000), wk = 0.0027778 k( 220) = ( -0.4024390 0.2250197 -0.0000000), wk = 0.0027778 k( 221) = ( -0.4146341 0.2318385 -0.0000000), wk = 0.0027778 k( 222) = ( -0.4268293 0.2386573 -0.0000000), wk = 0.0027778 k( 223) = ( -0.4390244 0.2454761 -0.0000000), wk = 0.0027778 k( 224) = ( -0.4512195 0.2522949 -0.0000000), wk = 0.0027778 k( 225) = ( -0.4634146 0.2591136 -0.0000000), wk = 0.0027778 k( 226) = ( -0.4756098 0.2659324 -0.0000000), wk = 0.0027778 k( 227) = ( -0.4878049 0.2727512 -0.0000000), wk = 0.0027778 k( 228) = ( -0.5000000 0.2795700 -0.0000000), wk = 0.0027778 k( 229) = ( -0.5000000 0.2795700 -0.0000000), wk = 0.0027778 k( 230) = ( -0.4931264 0.2918632 -0.0000000), wk = 0.0027778 k( 231) = ( -0.4862528 0.3041564 -0.0000000), wk = 0.0027778 k( 232) = ( -0.4793791 0.3164496 -0.0000000), wk = 0.0027778 k( 233) = ( -0.4725055 0.3287428 -0.0000000), wk = 0.0027778 k( 234) = ( -0.4656319 0.3410360 -0.0000000), wk = 0.0027778 k( 235) = ( -0.4587582 0.3533292 -0.0000000), wk = 0.0027778 k( 236) = ( -0.4518846 0.3656224 -0.0000000), wk = 0.0027778 k( 237) = ( -0.4450110 0.3779157 -0.0000000), wk = 0.0027778 k( 238) = ( -0.4381374 0.3902089 -0.0000000), wk = 0.0027778 k( 239) = ( -0.4312638 0.4025021 -0.0000000), wk = 0.0027778 k( 240) = ( -0.4243901 0.4147953 -0.0000000), wk = 0.0027778 k( 241) = ( -0.4175165 0.4270885 -0.0000000), wk = 0.0027778 k( 242) = ( -0.4106429 0.4393817 -0.0000000), wk = 0.0027778 k( 243) = ( -0.4037693 0.4516749 -0.0000000), wk = 0.0027778 k( 244) = ( -0.3968956 0.4639681 -0.0000000), wk = 0.0027778 k( 245) = ( -0.3900220 0.4762613 -0.0000000), wk = 0.0027778 k( 246) = ( -0.3831484 0.4885545 -0.0000000), wk = 0.0027778 k( 247) = ( -0.3762747 0.5008478 -0.0000000), wk = 0.0027778 k( 248) = ( -0.3694011 0.5131410 -0.0000000), wk = 0.0027778 k( 249) = ( -0.3625275 0.5254342 -0.0000000), wk = 0.0027778 k( 250) = ( -0.3556539 0.5377274 -0.0000000), wk = 0.0027778 k( 251) = ( -0.3487803 0.5500206 -0.0000000), wk = 0.0027778 k( 252) = ( -0.3419066 0.5623138 -0.0000000), wk = 0.0027778 k( 253) = ( -0.3350330 0.5746070 -0.0000000), wk = 0.0027778 k( 254) = ( -0.3281594 0.5869002 -0.0000000), wk = 0.0027778 k( 255) = ( -0.3281594 0.5869002 -0.0000000), wk = 0.0027778 k( 256) = ( -0.3281594 0.5869002 0.0137114), wk = 0.0027778 k( 257) = ( -0.3281594 0.5869002 0.0274227), wk = 0.0027778 k( 258) = ( -0.3281594 0.5869002 0.0411341), wk = 0.0027778 k( 259) = ( -0.3281594 0.5869002 0.0548454), wk = 0.0027778 k( 260) = ( -0.3281594 0.5869002 0.0685568), wk = 0.0027778 k( 261) = ( -0.3281594 0.5869002 0.0822681), wk = 0.0027778 k( 262) = ( -0.3281594 0.5869002 0.0959795), wk = 0.0027778 k( 263) = ( -0.3281594 0.5869002 0.1096908), wk = 0.0027778 k( 264) = ( -0.3281594 0.5869002 0.1234022), wk = 0.0027778 k( 265) = ( -0.3281594 0.5869002 0.1371135), wk = 0.0027778 k( 266) = ( -0.3281594 0.5869002 0.1508249), wk = 0.0027778 k( 267) = ( -0.3281594 0.5869002 0.1645362), wk = 0.0027778 k( 268) = ( -0.3281594 0.5869002 0.1782476), wk = 0.0027778 k( 269) = ( -0.3281594 0.5869002 0.1919589), wk = 0.0027778 k( 270) = ( -0.3281594 0.5869002 0.2056703), wk = 0.0027778 k( 271) = ( -0.3281594 0.5869002 0.2193816), wk = 0.0027778 k( 272) = ( -0.3281594 0.5869002 0.2330930), wk = 0.0027778 k( 273) = ( -0.3281594 0.5869002 0.2468043), wk = 0.0027778 k( 274) = ( -0.3281594 0.5869002 0.2468043), wk = 0.0027778 k( 275) = ( -0.3350330 0.5746070 0.2468043), wk = 0.0027778 k( 276) = ( -0.3419066 0.5623138 0.2468043), wk = 0.0027778 k( 277) = ( -0.3487803 0.5500206 0.2468043), wk = 0.0027778 k( 278) = ( -0.3556539 0.5377274 0.2468043), wk = 0.0027778 k( 279) = ( -0.3625275 0.5254342 0.2468043), wk = 0.0027778 k( 280) = ( -0.3694011 0.5131410 0.2468043), wk = 0.0027778 k( 281) = ( -0.3762747 0.5008478 0.2468043), wk = 0.0027778 k( 282) = ( -0.3831484 0.4885545 0.2468043), wk = 0.0027778 k( 283) = ( -0.3900220 0.4762613 0.2468043), wk = 0.0027778 k( 284) = ( -0.3968956 0.4639681 0.2468043), wk = 0.0027778 k( 285) = ( -0.4037693 0.4516749 0.2468043), wk = 0.0027778 k( 286) = ( -0.4106429 0.4393817 0.2468043), wk = 0.0027778 k( 287) = ( -0.4175165 0.4270885 0.2468043), wk = 0.0027778 k( 288) = ( -0.4243901 0.4147953 0.2468043), wk = 0.0027778 k( 289) = ( -0.4312638 0.4025021 0.2468043), wk = 0.0027778 k( 290) = ( -0.4381374 0.3902089 0.2468043), wk = 0.0027778 k( 291) = ( -0.4450110 0.3779157 0.2468043), wk = 0.0027778 k( 292) = ( -0.4518846 0.3656224 0.2468043), wk = 0.0027778 k( 293) = ( -0.4587582 0.3533292 0.2468043), wk = 0.0027778 k( 294) = ( -0.4656319 0.3410360 0.2468043), wk = 0.0027778 k( 295) = ( -0.4725055 0.3287428 0.2468043), wk = 0.0027778 k( 296) = ( -0.4793791 0.3164496 0.2468043), wk = 0.0027778 k( 297) = ( -0.4862528 0.3041564 0.2468043), wk = 0.0027778 k( 298) = ( -0.4931264 0.2918632 0.2468043), wk = 0.0027778 k( 299) = ( -0.5000000 0.2795700 0.2468043), wk = 0.0027778 k( 300) = ( -0.5000000 0.2795700 0.2468043), wk = 0.0027778 k( 301) = ( -0.5000000 0.2795700 0.2330930), wk = 0.0027778 k( 302) = ( -0.5000000 0.2795700 0.2193816), wk = 0.0027778 k( 303) = ( -0.5000000 0.2795700 0.2056703), wk = 0.0027778 k( 304) = ( -0.5000000 0.2795700 0.1919589), wk = 0.0027778 k( 305) = ( -0.5000000 0.2795700 0.1782476), wk = 0.0027778 k( 306) = ( -0.5000000 0.2795700 0.1645362), wk = 0.0027778 k( 307) = ( -0.5000000 0.2795700 0.1508249), wk = 0.0027778 k( 308) = ( -0.5000000 0.2795700 0.1371135), wk = 0.0027778 k( 309) = ( -0.5000000 0.2795700 0.1234022), wk = 0.0027778 k( 310) = ( -0.5000000 0.2795700 0.1096908), wk = 0.0027778 k( 311) = ( -0.5000000 0.2795700 0.0959795), wk = 0.0027778 k( 312) = ( -0.5000000 0.2795700 0.0822681), wk = 0.0027778 k( 313) = ( -0.5000000 0.2795700 0.0685568), wk = 0.0027778 k( 314) = ( -0.5000000 0.2795700 0.0548454), wk = 0.0027778 k( 315) = ( -0.5000000 0.2795700 0.0411341), wk = 0.0027778 k( 316) = ( -0.5000000 0.2795700 0.0274227), wk = 0.0027778 k( 317) = ( -0.5000000 0.2795700 0.0137114), wk = 0.0027778 k( 318) = ( -0.5000000 0.2795700 -0.0000000), wk = 0.0027778 k( 319) = ( 0.0000000 0.0000000 0.2468043), wk = 0.0027778 k( 320) = ( -0.0121951 0.0068188 0.2468043), wk = 0.0027778 k( 321) = ( -0.0243902 0.0136376 0.2468043), wk = 0.0027778 k( 322) = ( -0.0365854 0.0204563 0.2468043), wk = 0.0027778 k( 323) = ( -0.0487805 0.0272751 0.2468043), wk = 0.0027778 k( 324) = ( -0.0609756 0.0340939 0.2468043), wk = 0.0027778 k( 325) = ( -0.0731707 0.0409127 0.2468043), wk = 0.0027778 k( 326) = ( -0.0853658 0.0477315 0.2468043), wk = 0.0027778 k( 327) = ( -0.0975610 0.0545502 0.2468043), wk = 0.0027778 k( 328) = ( -0.1097561 0.0613690 0.2468043), wk = 0.0027778 k( 329) = ( -0.1219512 0.0681878 0.2468043), wk = 0.0027778 k( 330) = ( -0.1341463 0.0750066 0.2468043), wk = 0.0027778 k( 331) = ( -0.1463415 0.0818254 0.2468043), wk = 0.0027778 k( 332) = ( -0.1585366 0.0886441 0.2468043), wk = 0.0027778 k( 333) = ( -0.1707317 0.0954629 0.2468043), wk = 0.0027778 k( 334) = ( -0.1829268 0.1022817 0.2468043), wk = 0.0027778 k( 335) = ( -0.1951219 0.1091005 0.2468043), wk = 0.0027778 k( 336) = ( -0.2073171 0.1159193 0.2468043), wk = 0.0027778 k( 337) = ( -0.2195122 0.1227380 0.2468043), wk = 0.0027778 k( 338) = ( -0.2317073 0.1295568 0.2468043), wk = 0.0027778 k( 339) = ( -0.2439024 0.1363756 0.2468043), wk = 0.0027778 k( 340) = ( -0.2560976 0.1431944 0.2468043), wk = 0.0027778 k( 341) = ( -0.2682927 0.1500132 0.2468043), wk = 0.0027778 k( 342) = ( -0.2804878 0.1568319 0.2468043), wk = 0.0027778 k( 343) = ( -0.2926829 0.1636507 0.2468043), wk = 0.0027778 k( 344) = ( -0.3048781 0.1704695 0.2468043), wk = 0.0027778 k( 345) = ( -0.3170732 0.1772883 0.2468043), wk = 0.0027778 k( 346) = ( -0.3292683 0.1841071 0.2468043), wk = 0.0027778 k( 347) = ( -0.3414634 0.1909258 0.2468043), wk = 0.0027778 k( 348) = ( -0.3536585 0.1977446 0.2468043), wk = 0.0027778 k( 349) = ( -0.3658537 0.2045634 0.2468043), wk = 0.0027778 k( 350) = ( -0.3780488 0.2113822 0.2468043), wk = 0.0027778 k( 351) = ( -0.3902439 0.2182010 0.2468043), wk = 0.0027778 k( 352) = ( -0.4024390 0.2250197 0.2468043), wk = 0.0027778 k( 353) = ( -0.4146341 0.2318385 0.2468043), wk = 0.0027778 k( 354) = ( -0.4268293 0.2386573 0.2468043), wk = 0.0027778 k( 355) = ( -0.4390244 0.2454761 0.2468043), wk = 0.0027778 k( 356) = ( -0.4512195 0.2522949 0.2468043), wk = 0.0027778 k( 357) = ( -0.4634146 0.2591136 0.2468043), wk = 0.0027778 k( 358) = ( -0.4756098 0.2659324 0.2468043), wk = 0.0027778 k( 359) = ( -0.4878049 0.2727512 0.2468043), wk = 0.0027778 k( 360) = ( -0.5000000 0.2795700 0.2468043), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0068366 0.0068366 0.0000000), wk = 0.0027778 k( 3) = ( 0.0136733 0.0136733 0.0000000), wk = 0.0027778 k( 4) = ( 0.0205100 0.0205100 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0273466 0.0273466 0.0000000), wk = 0.0027778 k( 6) = ( 0.0341833 0.0341833 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0410199 0.0410199 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0478566 0.0478566 0.0000000), wk = 0.0027778 k( 9) = ( 0.0546932 0.0546932 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0615299 0.0615299 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0683665 0.0683665 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0752032 0.0752032 0.0000000), wk = 0.0027778 k( 13) = ( 0.0820398 0.0820398 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0888765 0.0888765 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0957131 0.0957131 -0.0000000), wk = 0.0027778 k( 16) = ( 0.1025498 0.1025498 0.0000000), wk = 0.0027778 k( 17) = ( 0.1093865 0.1093865 -0.0000000), wk = 0.0027778 k( 18) = ( 0.1162231 0.1162231 0.0000000), wk = 0.0027778 k( 19) = ( 0.1230598 0.1230598 0.0000000), wk = 0.0027778 k( 20) = ( 0.1298964 0.1298964 0.0000000), wk = 0.0027778 k( 21) = ( 0.1367331 0.1367331 0.0000000), wk = 0.0027778 k( 22) = ( 0.1435697 0.1435697 -0.0000000), wk = 0.0027778 k( 23) = ( 0.1504064 0.1504064 0.0000000), wk = 0.0027778 k( 24) = ( 0.1572430 0.1572430 -0.0000000), wk = 0.0027778 k( 25) = ( 0.1640797 0.1640797 -0.0000000), wk = 0.0027778 k( 26) = ( 0.1709163 0.1709163 0.0000000), wk = 0.0027778 k( 27) = ( 0.1777530 0.1777530 0.0000000), wk = 0.0027778 k( 28) = ( 0.1845896 0.1845896 0.0000000), wk = 0.0027778 k( 29) = ( 0.1914263 0.1914263 -0.0000000), wk = 0.0027778 k( 30) = ( 0.1982630 0.1982630 0.0000000), wk = 0.0027778 k( 31) = ( 0.2050996 0.2050996 -0.0000000), wk = 0.0027778 k( 32) = ( 0.2119363 0.2119363 0.0000000), wk = 0.0027778 k( 33) = ( 0.2187729 0.2187729 -0.0000000), wk = 0.0027778 k( 34) = ( 0.2256096 0.2256096 0.0000000), wk = 0.0027778 k( 35) = ( 0.2324462 0.2324462 0.0000000), wk = 0.0027778 k( 36) = ( 0.2392829 0.2392829 0.0000000), wk = 0.0027778 k( 37) = ( 0.2461195 0.2461195 -0.0000000), wk = 0.0027778 k( 38) = ( 0.2529562 0.2529562 0.0000000), wk = 0.0027778 k( 39) = ( 0.2597928 0.2597928 0.0000000), wk = 0.0027778 k( 40) = ( 0.2666295 0.2666295 -0.0000000), wk = 0.0027778 k( 41) = ( 0.2734662 0.2734662 -0.0000000), wk = 0.0027778 k( 42) = ( 0.2803028 0.2803028 -0.0000000), wk = 0.0027778 k( 43) = ( 0.2871395 0.2871395 -0.0000000), wk = 0.0027778 k( 44) = ( 0.2939761 0.2939761 -0.0000000), wk = 0.0027778 k( 45) = ( 0.3008128 0.3008128 0.0000000), wk = 0.0027778 k( 46) = ( 0.3076494 0.3076494 0.0000000), wk = 0.0027778 k( 47) = ( 0.3144861 0.3144861 -0.0000000), wk = 0.0027778 k( 48) = ( 0.3213227 0.3213227 0.0000000), wk = 0.0027778 k( 49) = ( 0.3281594 0.3281594 -0.0000000), wk = 0.0027778 k( 50) = ( 0.3281594 0.3281594 -0.0000000), wk = 0.0027778 k( 51) = ( 0.3144861 0.3353194 0.0000000), wk = 0.0027778 k( 52) = ( 0.3008128 0.3424794 0.0000000), wk = 0.0027778 k( 53) = ( 0.2871395 0.3496395 0.0000000), wk = 0.0027778 k( 54) = ( 0.2734662 0.3567995 0.0000000), wk = 0.0027778 k( 55) = ( 0.2597928 0.3639595 -0.0000000), wk = 0.0027778 k( 56) = ( 0.2461195 0.3711195 0.0000000), wk = 0.0027778 k( 57) = ( 0.2324462 0.3782796 0.0000000), wk = 0.0027778 k( 58) = ( 0.2187729 0.3854396 0.0000000), wk = 0.0027778 k( 59) = ( 0.2050996 0.3925996 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1914263 0.3997596 0.0000000), wk = 0.0027778 k( 61) = ( 0.1777530 0.4069197 0.0000000), wk = 0.0027778 k( 62) = ( 0.1640797 0.4140797 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1504064 0.4212397 0.0000000), wk = 0.0027778 k( 64) = ( 0.1367331 0.4283997 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1230598 0.4355598 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1093865 0.4427198 0.0000000), wk = 0.0027778 k( 67) = ( 0.0957131 0.4498798 -0.0000000), wk = 0.0027778 k( 68) = ( 0.0820398 0.4570398 -0.0000000), wk = 0.0027778 k( 69) = ( 0.0683665 0.4641999 0.0000000), wk = 0.0027778 k( 70) = ( 0.0546932 0.4713599 -0.0000000), wk = 0.0027778 k( 71) = ( 0.0410199 0.4785199 -0.0000000), wk = 0.0027778 k( 72) = ( 0.0273466 0.4856800 -0.0000000), wk = 0.0027778 k( 73) = ( 0.0136733 0.4928400 -0.0000000), wk = 0.0027778 k( 74) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 75) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 76) = ( 0.0000000 0.5000000 0.0277778), wk = 0.0027778 k( 77) = ( 0.0000000 0.5000000 0.0555556), wk = 0.0027778 k( 78) = ( 0.0000000 0.5000000 0.0833333), wk = 0.0027778 k( 79) = ( 0.0000000 0.5000000 0.1111111), wk = 0.0027778 k( 80) = ( 0.0000000 0.5000000 0.1388889), wk = 0.0027778 k( 81) = ( 0.0000000 0.5000000 0.1666667), wk = 0.0027778 k( 82) = ( 0.0000000 0.5000000 0.1944444), wk = 0.0027778 k( 83) = ( 0.0000000 0.5000000 0.2222222), wk = 0.0027778 k( 84) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0027778 k( 85) = ( 0.0000000 0.5000000 0.2777778), wk = 0.0027778 k( 86) = ( 0.0000000 0.5000000 0.3055556), wk = 0.0027778 k( 87) = ( 0.0000000 0.5000000 0.3333333), wk = 0.0027778 k( 88) = ( 0.0000000 0.5000000 0.3611111), wk = 0.0027778 k( 89) = ( 0.0000000 0.5000000 0.3888889), wk = 0.0027778 k( 90) = ( 0.0000000 0.5000000 0.4166667), wk = 0.0027778 k( 91) = ( 0.0000000 0.5000000 0.4444444), wk = 0.0027778 k( 92) = ( 0.0000000 0.5000000 0.4722222), wk = 0.0027778 k( 93) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027778 k( 94) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0027778 k( 95) = ( 0.0136733 0.4928400 0.5000000), wk = 0.0027778 k( 96) = ( 0.0273466 0.4856800 0.5000000), wk = 0.0027778 k( 97) = ( 0.0410199 0.4785199 0.5000000), wk = 0.0027778 k( 98) = ( 0.0546932 0.4713599 0.5000000), wk = 0.0027778 k( 99) = ( 0.0683665 0.4641999 0.5000000), wk = 0.0027778 k( 100) = ( 0.0820398 0.4570398 0.5000000), wk = 0.0027778 k( 101) = ( 0.0957131 0.4498798 0.5000000), wk = 0.0027778 k( 102) = ( 0.1093865 0.4427198 0.5000000), wk = 0.0027778 k( 103) = ( 0.1230598 0.4355598 0.5000000), wk = 0.0027778 k( 104) = ( 0.1367331 0.4283997 0.5000000), wk = 0.0027778 k( 105) = ( 0.1504064 0.4212397 0.5000000), wk = 0.0027778 k( 106) = ( 0.1640797 0.4140797 0.5000000), wk = 0.0027778 k( 107) = ( 0.1777530 0.4069197 0.5000000), wk = 0.0027778 k( 108) = ( 0.1914263 0.3997596 0.5000000), wk = 0.0027778 k( 109) = ( 0.2050996 0.3925996 0.5000000), wk = 0.0027778 k( 110) = ( 0.2187729 0.3854396 0.5000000), wk = 0.0027778 k( 111) = ( 0.2324462 0.3782796 0.5000000), wk = 0.0027778 k( 112) = ( 0.2461195 0.3711195 0.5000000), wk = 0.0027778 k( 113) = ( 0.2597928 0.3639595 0.5000000), wk = 0.0027778 k( 114) = ( 0.2734662 0.3567995 0.5000000), wk = 0.0027778 k( 115) = ( 0.2871395 0.3496395 0.5000000), wk = 0.0027778 k( 116) = ( 0.3008128 0.3424794 0.5000000), wk = 0.0027778 k( 117) = ( 0.3144861 0.3353194 0.5000000), wk = 0.0027778 k( 118) = ( 0.3281594 0.3281594 0.5000000), wk = 0.0027778 k( 119) = ( 0.3281594 0.3281594 0.5000000), wk = 0.0027778 k( 120) = ( 0.3213227 0.3213227 0.5000000), wk = 0.0027778 k( 121) = ( 0.3144861 0.3144861 0.5000000), wk = 0.0027778 k( 122) = ( 0.3076494 0.3076494 0.5000000), wk = 0.0027778 k( 123) = ( 0.3008128 0.3008128 0.5000000), wk = 0.0027778 k( 124) = ( 0.2939761 0.2939761 0.5000000), wk = 0.0027778 k( 125) = ( 0.2871395 0.2871395 0.5000000), wk = 0.0027778 k( 126) = ( 0.2803028 0.2803028 0.5000000), wk = 0.0027778 k( 127) = ( 0.2734662 0.2734662 0.5000000), wk = 0.0027778 k( 128) = ( 0.2666295 0.2666295 0.5000000), wk = 0.0027778 k( 129) = ( 0.2597928 0.2597928 0.5000000), wk = 0.0027778 k( 130) = ( 0.2529562 0.2529562 0.5000000), wk = 0.0027778 k( 131) = ( 0.2461195 0.2461195 0.5000000), wk = 0.0027778 k( 132) = ( 0.2392829 0.2392829 0.5000000), wk = 0.0027778 k( 133) = ( 0.2324462 0.2324462 0.5000000), wk = 0.0027778 k( 134) = ( 0.2256096 0.2256096 0.5000000), wk = 0.0027778 k( 135) = ( 0.2187729 0.2187729 0.5000000), wk = 0.0027778 k( 136) = ( 0.2119363 0.2119363 0.5000000), wk = 0.0027778 k( 137) = ( 0.2050996 0.2050996 0.5000000), wk = 0.0027778 k( 138) = ( 0.1982630 0.1982630 0.5000000), wk = 0.0027778 k( 139) = ( 0.1914263 0.1914263 0.5000000), wk = 0.0027778 k( 140) = ( 0.1845896 0.1845896 0.5000000), wk = 0.0027778 k( 141) = ( 0.1777530 0.1777530 0.5000000), wk = 0.0027778 k( 142) = ( 0.1709163 0.1709163 0.5000000), wk = 0.0027778 k( 143) = ( 0.1640797 0.1640797 0.5000000), wk = 0.0027778 k( 144) = ( 0.1572430 0.1572430 0.5000000), wk = 0.0027778 k( 145) = ( 0.1504064 0.1504064 0.5000000), wk = 0.0027778 k( 146) = ( 0.1435697 0.1435697 0.5000000), wk = 0.0027778 k( 147) = ( 0.1367331 0.1367331 0.5000000), wk = 0.0027778 k( 148) = ( 0.1298964 0.1298964 0.5000000), wk = 0.0027778 k( 149) = ( 0.1230598 0.1230598 0.5000000), wk = 0.0027778 k( 150) = ( 0.1162231 0.1162231 0.5000000), wk = 0.0027778 k( 151) = ( 0.1093865 0.1093865 0.5000000), wk = 0.0027778 k( 152) = ( 0.1025498 0.1025498 0.5000000), wk = 0.0027778 k( 153) = ( 0.0957131 0.0957131 0.5000000), wk = 0.0027778 k( 154) = ( 0.0888765 0.0888765 0.5000000), wk = 0.0027778 k( 155) = ( 0.0820398 0.0820398 0.5000000), wk = 0.0027778 k( 156) = ( 0.0752032 0.0752032 0.5000000), wk = 0.0027778 k( 157) = ( 0.0683665 0.0683665 0.5000000), wk = 0.0027778 k( 158) = ( 0.0615299 0.0615299 0.5000000), wk = 0.0027778 k( 159) = ( 0.0546932 0.0546932 0.5000000), wk = 0.0027778 k( 160) = ( 0.0478566 0.0478566 0.5000000), wk = 0.0027778 k( 161) = ( 0.0410199 0.0410199 0.5000000), wk = 0.0027778 k( 162) = ( 0.0341833 0.0341833 0.5000000), wk = 0.0027778 k( 163) = ( 0.0273466 0.0273466 0.5000000), wk = 0.0027778 k( 164) = ( 0.0205100 0.0205100 0.5000000), wk = 0.0027778 k( 165) = ( 0.0136733 0.0136733 0.5000000), wk = 0.0027778 k( 166) = ( 0.0068366 0.0068366 0.5000000), wk = 0.0027778 k( 167) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 168) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 169) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0027778 k( 170) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027778 k( 171) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0027778 k( 172) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0027778 k( 173) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0027778 k( 174) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027778 k( 175) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0027778 k( 176) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0027778 k( 177) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0027778 k( 178) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027778 k( 179) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0027778 k( 180) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027778 k( 181) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0027778 k( 182) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027778 k( 183) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0027778 k( 184) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0027778 k( 185) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0027778 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 188) = ( -0.0121951 0.0121951 -0.0000000), wk = 0.0027778 k( 189) = ( -0.0243902 0.0243902 -0.0000000), wk = 0.0027778 k( 190) = ( -0.0365854 0.0365854 -0.0000000), wk = 0.0027778 k( 191) = ( -0.0487805 0.0487805 -0.0000000), wk = 0.0027778 k( 192) = ( -0.0609756 0.0609756 -0.0000000), wk = 0.0027778 k( 193) = ( -0.0731707 0.0731707 0.0000000), wk = 0.0027778 k( 194) = ( -0.0853658 0.0853658 -0.0000000), wk = 0.0027778 k( 195) = ( -0.0975610 0.0975610 -0.0000000), wk = 0.0027778 k( 196) = ( -0.1097561 0.1097561 -0.0000000), wk = 0.0027778 k( 197) = ( -0.1219512 0.1219512 -0.0000000), wk = 0.0027778 k( 198) = ( -0.1341463 0.1341463 -0.0000000), wk = 0.0027778 k( 199) = ( -0.1463415 0.1463415 0.0000000), wk = 0.0027778 k( 200) = ( -0.1585366 0.1585366 0.0000000), wk = 0.0027778 k( 201) = ( -0.1707317 0.1707317 0.0000000), wk = 0.0027778 k( 202) = ( -0.1829268 0.1829268 0.0000000), wk = 0.0027778 k( 203) = ( -0.1951219 0.1951219 -0.0000000), wk = 0.0027778 k( 204) = ( -0.2073171 0.2073171 -0.0000000), wk = 0.0027778 k( 205) = ( -0.2195122 0.2195122 -0.0000000), wk = 0.0027778 k( 206) = ( -0.2317073 0.2317073 -0.0000000), wk = 0.0027778 k( 207) = ( -0.2439024 0.2439024 -0.0000000), wk = 0.0027778 k( 208) = ( -0.2560976 0.2560976 -0.0000000), wk = 0.0027778 k( 209) = ( -0.2682927 0.2682927 -0.0000000), wk = 0.0027778 k( 210) = ( -0.2804878 0.2804878 -0.0000000), wk = 0.0027778 k( 211) = ( -0.2926829 0.2926829 -0.0000000), wk = 0.0027778 k( 212) = ( -0.3048781 0.3048781 -0.0000000), wk = 0.0027778 k( 213) = ( -0.3170732 0.3170732 0.0000000), wk = 0.0027778 k( 214) = ( -0.3292683 0.3292683 -0.0000000), wk = 0.0027778 k( 215) = ( -0.3414634 0.3414634 -0.0000000), wk = 0.0027778 k( 216) = ( -0.3536585 0.3536585 0.0000000), wk = 0.0027778 k( 217) = ( -0.3658537 0.3658537 0.0000000), wk = 0.0027778 k( 218) = ( -0.3780488 0.3780488 -0.0000000), wk = 0.0027778 k( 219) = ( -0.3902439 0.3902439 -0.0000000), wk = 0.0027778 k( 220) = ( -0.4024390 0.4024390 -0.0000000), wk = 0.0027778 k( 221) = ( -0.4146341 0.4146341 -0.0000000), wk = 0.0027778 k( 222) = ( -0.4268293 0.4268293 -0.0000000), wk = 0.0027778 k( 223) = ( -0.4390244 0.4390244 -0.0000000), wk = 0.0027778 k( 224) = ( -0.4512195 0.4512195 -0.0000000), wk = 0.0027778 k( 225) = ( -0.4634146 0.4634146 -0.0000000), wk = 0.0027778 k( 226) = ( -0.4756098 0.4756098 0.0000000), wk = 0.0027778 k( 227) = ( -0.4878049 0.4878049 -0.0000000), wk = 0.0027778 k( 228) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 229) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 230) = ( -0.4931264 0.5068736 -0.0000000), wk = 0.0027778 k( 231) = ( -0.4862528 0.5137472 0.0000000), wk = 0.0027778 k( 232) = ( -0.4793791 0.5206209 0.0000000), wk = 0.0027778 k( 233) = ( -0.4725055 0.5274945 -0.0000000), wk = 0.0027778 k( 234) = ( -0.4656319 0.5343681 0.0000000), wk = 0.0027778 k( 235) = ( -0.4587582 0.5412417 0.0000000), wk = 0.0027778 k( 236) = ( -0.4518846 0.5481154 0.0000000), wk = 0.0027778 k( 237) = ( -0.4450110 0.5549890 -0.0000000), wk = 0.0027778 k( 238) = ( -0.4381374 0.5618626 0.0000000), wk = 0.0027778 k( 239) = ( -0.4312638 0.5687363 -0.0000000), wk = 0.0027778 k( 240) = ( -0.4243901 0.5756099 -0.0000000), wk = 0.0027778 k( 241) = ( -0.4175165 0.5824835 0.0000000), wk = 0.0027778 k( 242) = ( -0.4106429 0.5893571 -0.0000000), wk = 0.0027778 k( 243) = ( -0.4037693 0.5962307 -0.0000000), wk = 0.0027778 k( 244) = ( -0.3968956 0.6031044 -0.0000000), wk = 0.0027778 k( 245) = ( -0.3900220 0.6099780 0.0000000), wk = 0.0027778 k( 246) = ( -0.3831484 0.6168516 -0.0000000), wk = 0.0027778 k( 247) = ( -0.3762747 0.6237253 -0.0000000), wk = 0.0027778 k( 248) = ( -0.3694011 0.6305989 -0.0000000), wk = 0.0027778 k( 249) = ( -0.3625275 0.6374725 -0.0000000), wk = 0.0027778 k( 250) = ( -0.3556539 0.6443461 0.0000000), wk = 0.0027778 k( 251) = ( -0.3487803 0.6512197 -0.0000000), wk = 0.0027778 k( 252) = ( -0.3419066 0.6580934 -0.0000000), wk = 0.0027778 k( 253) = ( -0.3350330 0.6649670 0.0000000), wk = 0.0027778 k( 254) = ( -0.3281594 0.6718406 0.0000000), wk = 0.0027778 k( 255) = ( -0.3281594 0.6718406 0.0000000), wk = 0.0027778 k( 256) = ( -0.3281594 0.6718406 0.0277778), wk = 0.0027778 k( 257) = ( -0.3281594 0.6718406 0.0555556), wk = 0.0027778 k( 258) = ( -0.3281594 0.6718406 0.0833333), wk = 0.0027778 k( 259) = ( -0.3281594 0.6718406 0.1111111), wk = 0.0027778 k( 260) = ( -0.3281594 0.6718406 0.1388889), wk = 0.0027778 k( 261) = ( -0.3281594 0.6718406 0.1666667), wk = 0.0027778 k( 262) = ( -0.3281594 0.6718406 0.1944444), wk = 0.0027778 k( 263) = ( -0.3281594 0.6718406 0.2222222), wk = 0.0027778 k( 264) = ( -0.3281594 0.6718406 0.2500000), wk = 0.0027778 k( 265) = ( -0.3281594 0.6718406 0.2777778), wk = 0.0027778 k( 266) = ( -0.3281594 0.6718406 0.3055556), wk = 0.0027778 k( 267) = ( -0.3281594 0.6718406 0.3333333), wk = 0.0027778 k( 268) = ( -0.3281594 0.6718406 0.3611111), wk = 0.0027778 k( 269) = ( -0.3281594 0.6718406 0.3888889), wk = 0.0027778 k( 270) = ( -0.3281594 0.6718406 0.4166667), wk = 0.0027778 k( 271) = ( -0.3281594 0.6718406 0.4444444), wk = 0.0027778 k( 272) = ( -0.3281594 0.6718406 0.4722222), wk = 0.0027778 k( 273) = ( -0.3281594 0.6718406 0.5000000), wk = 0.0027778 k( 274) = ( -0.3281594 0.6718406 0.5000000), wk = 0.0027778 k( 275) = ( -0.3350330 0.6649670 0.5000000), wk = 0.0027778 k( 276) = ( -0.3419066 0.6580934 0.5000000), wk = 0.0027778 k( 277) = ( -0.3487803 0.6512197 0.5000000), wk = 0.0027778 k( 278) = ( -0.3556539 0.6443461 0.5000000), wk = 0.0027778 k( 279) = ( -0.3625275 0.6374725 0.5000000), wk = 0.0027778 k( 280) = ( -0.3694011 0.6305989 0.5000000), wk = 0.0027778 k( 281) = ( -0.3762747 0.6237253 0.5000000), wk = 0.0027778 k( 282) = ( -0.3831484 0.6168516 0.5000000), wk = 0.0027778 k( 283) = ( -0.3900220 0.6099780 0.5000000), wk = 0.0027778 k( 284) = ( -0.3968956 0.6031044 0.5000000), wk = 0.0027778 k( 285) = ( -0.4037693 0.5962307 0.5000000), wk = 0.0027778 k( 286) = ( -0.4106429 0.5893571 0.5000000), wk = 0.0027778 k( 287) = ( -0.4175165 0.5824835 0.5000000), wk = 0.0027778 k( 288) = ( -0.4243901 0.5756099 0.5000000), wk = 0.0027778 k( 289) = ( -0.4312638 0.5687363 0.5000000), wk = 0.0027778 k( 290) = ( -0.4381374 0.5618626 0.5000000), wk = 0.0027778 k( 291) = ( -0.4450110 0.5549890 0.5000000), wk = 0.0027778 k( 292) = ( -0.4518846 0.5481154 0.5000000), wk = 0.0027778 k( 293) = ( -0.4587582 0.5412417 0.5000000), wk = 0.0027778 k( 294) = ( -0.4656319 0.5343681 0.5000000), wk = 0.0027778 k( 295) = ( -0.4725055 0.5274945 0.5000000), wk = 0.0027778 k( 296) = ( -0.4793791 0.5206209 0.5000000), wk = 0.0027778 k( 297) = ( -0.4862528 0.5137472 0.5000000), wk = 0.0027778 k( 298) = ( -0.4931264 0.5068736 0.5000000), wk = 0.0027778 k( 299) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 300) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 301) = ( -0.5000000 0.5000000 0.4722222), wk = 0.0027778 k( 302) = ( -0.5000000 0.5000000 0.4444444), wk = 0.0027778 k( 303) = ( -0.5000000 0.5000000 0.4166667), wk = 0.0027778 k( 304) = ( -0.5000000 0.5000000 0.3888889), wk = 0.0027778 k( 305) = ( -0.5000000 0.5000000 0.3611111), wk = 0.0027778 k( 306) = ( -0.5000000 0.5000000 0.3333333), wk = 0.0027778 k( 307) = ( -0.5000000 0.5000000 0.3055556), wk = 0.0027778 k( 308) = ( -0.5000000 0.5000000 0.2777778), wk = 0.0027778 k( 309) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0027778 k( 310) = ( -0.5000000 0.5000000 0.2222222), wk = 0.0027778 k( 311) = ( -0.5000000 0.5000000 0.1944444), wk = 0.0027778 k( 312) = ( -0.5000000 0.5000000 0.1666667), wk = 0.0027778 k( 313) = ( -0.5000000 0.5000000 0.1388889), wk = 0.0027778 k( 314) = ( -0.5000000 0.5000000 0.1111111), wk = 0.0027778 k( 315) = ( -0.5000000 0.5000000 0.0833333), wk = 0.0027778 k( 316) = ( -0.5000000 0.5000000 0.0555556), wk = 0.0027778 k( 317) = ( -0.5000000 0.5000000 0.0277778), wk = 0.0027778 k( 318) = ( -0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 319) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0027778 k( 320) = ( -0.0121951 0.0121951 0.5000000), wk = 0.0027778 k( 321) = ( -0.0243902 0.0243902 0.5000000), wk = 0.0027778 k( 322) = ( -0.0365854 0.0365854 0.5000000), wk = 0.0027778 k( 323) = ( -0.0487805 0.0487805 0.5000000), wk = 0.0027778 k( 324) = ( -0.0609756 0.0609756 0.5000000), wk = 0.0027778 k( 325) = ( -0.0731707 0.0731707 0.5000000), wk = 0.0027778 k( 326) = ( -0.0853658 0.0853658 0.5000000), wk = 0.0027778 k( 327) = ( -0.0975610 0.0975610 0.5000000), wk = 0.0027778 k( 328) = ( -0.1097561 0.1097561 0.5000000), wk = 0.0027778 k( 329) = ( -0.1219512 0.1219512 0.5000000), wk = 0.0027778 k( 330) = ( -0.1341463 0.1341463 0.5000000), wk = 0.0027778 k( 331) = ( -0.1463415 0.1463415 0.5000000), wk = 0.0027778 k( 332) = ( -0.1585366 0.1585366 0.5000000), wk = 0.0027778 k( 333) = ( -0.1707317 0.1707317 0.5000000), wk = 0.0027778 k( 334) = ( -0.1829268 0.1829268 0.5000000), wk = 0.0027778 k( 335) = ( -0.1951219 0.1951219 0.5000000), wk = 0.0027778 k( 336) = ( -0.2073171 0.2073171 0.5000000), wk = 0.0027778 k( 337) = ( -0.2195122 0.2195122 0.5000000), wk = 0.0027778 k( 338) = ( -0.2317073 0.2317073 0.5000000), wk = 0.0027778 k( 339) = ( -0.2439024 0.2439024 0.5000000), wk = 0.0027778 k( 340) = ( -0.2560976 0.2560976 0.5000000), wk = 0.0027778 k( 341) = ( -0.2682927 0.2682927 0.5000000), wk = 0.0027778 k( 342) = ( -0.2804878 0.2804878 0.5000000), wk = 0.0027778 k( 343) = ( -0.2926829 0.2926829 0.5000000), wk = 0.0027778 k( 344) = ( -0.3048781 0.3048781 0.5000000), wk = 0.0027778 k( 345) = ( -0.3170732 0.3170732 0.5000000), wk = 0.0027778 k( 346) = ( -0.3292683 0.3292683 0.5000000), wk = 0.0027778 k( 347) = ( -0.3414634 0.3414634 0.5000000), wk = 0.0027778 k( 348) = ( -0.3536585 0.3536585 0.5000000), wk = 0.0027778 k( 349) = ( -0.3658537 0.3658537 0.5000000), wk = 0.0027778 k( 350) = ( -0.3780488 0.3780488 0.5000000), wk = 0.0027778 k( 351) = ( -0.3902439 0.3902439 0.5000000), wk = 0.0027778 k( 352) = ( -0.4024390 0.4024390 0.5000000), wk = 0.0027778 k( 353) = ( -0.4146341 0.4146341 0.5000000), wk = 0.0027778 k( 354) = ( -0.4268293 0.4268293 0.5000000), wk = 0.0027778 k( 355) = ( -0.4390244 0.4390244 0.5000000), wk = 0.0027778 k( 356) = ( -0.4512195 0.4512195 0.5000000), wk = 0.0027778 k( 357) = ( -0.4634146 0.4634146 0.5000000), wk = 0.0027778 k( 358) = ( -0.4756098 0.4756098 0.5000000), wk = 0.0027778 k( 359) = ( -0.4878049 0.4878049 0.5000000), wk = 0.0027778 k( 360) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 58277 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 43363 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 334, 36) NL pseudopotentials 0.35 Mb ( 167, 136) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1618) G-vector shells 0.01 Mb ( 824) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 334, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.15 Mb ( 136, 2, 36) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./Cl2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 1.9 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.5 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.3 secs Computing kpt #: 12 total cpu time spent up to now is 4.5 secs Computing kpt #: 13 total cpu time spent up to now is 4.8 secs Computing kpt #: 14 total cpu time spent up to now is 5.0 secs Computing kpt #: 15 total cpu time spent up to now is 5.3 secs Computing kpt #: 16 total cpu time spent up to now is 5.6 secs Computing kpt #: 17 total cpu time spent up to now is 5.8 secs Computing kpt #: 18 total cpu time spent up to now is 6.1 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.9 secs Computing kpt #: 22 total cpu time spent up to now is 7.2 secs Computing kpt #: 23 total cpu time spent up to now is 7.5 secs Computing kpt #: 24 total cpu time spent up to now is 7.7 secs Computing kpt #: 25 total cpu time spent up to now is 8.0 secs Computing kpt #: 26 total cpu time spent up to now is 8.3 secs Computing kpt #: 27 total cpu time spent up to now is 8.6 secs Computing kpt #: 28 total cpu time spent up to now is 8.9 secs Computing kpt #: 29 total cpu time spent up to now is 9.2 secs Computing kpt #: 30 total cpu time spent up to now is 9.6 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.5 secs Computing kpt #: 33 total cpu time spent up to now is 11.0 secs Computing kpt #: 34 total cpu time spent up to now is 11.4 secs Computing kpt #: 35 total cpu time spent up to now is 11.8 secs Computing kpt #: 36 total cpu time spent up to now is 12.2 secs Computing kpt #: 37 total cpu time spent up to now is 12.6 secs Computing kpt #: 38 total cpu time spent up to now is 12.9 secs Computing kpt #: 39 total cpu time spent up to now is 13.3 secs Computing kpt #: 40 total cpu time spent up to now is 13.7 secs Computing kpt #: 41 total cpu time spent up to now is 14.1 secs Computing kpt #: 42 total cpu time spent up to now is 14.5 secs Computing kpt #: 43 total cpu time spent up to now is 14.9 secs Computing kpt #: 44 total cpu time spent up to now is 15.4 secs Computing kpt #: 45 total cpu time spent up to now is 15.8 secs Computing kpt #: 46 total cpu time spent up to now is 16.3 secs Computing kpt #: 47 total cpu time spent up to now is 16.7 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.4 secs Computing kpt #: 50 total cpu time spent up to now is 17.8 secs Computing kpt #: 51 total cpu time spent up to now is 18.2 secs Computing kpt #: 52 total cpu time spent up to now is 18.6 secs Computing kpt #: 53 total cpu time spent up to now is 19.1 secs Computing kpt #: 54 total cpu time spent up to now is 19.5 secs Computing kpt #: 55 total cpu time spent up to now is 19.9 secs Computing kpt #: 56 total cpu time spent up to now is 20.3 secs Computing kpt #: 57 total cpu time spent up to now is 20.7 secs Computing kpt #: 58 total cpu time spent up to now is 21.1 secs Computing kpt #: 59 total cpu time spent up to now is 21.5 secs Computing kpt #: 60 total cpu time spent up to now is 21.9 secs Computing kpt #: 61 total cpu time spent up to now is 22.2 secs Computing kpt #: 62 total cpu time spent up to now is 22.6 secs Computing kpt #: 63 total cpu time spent up to now is 22.9 secs Computing kpt #: 64 total cpu time spent up to now is 23.3 secs Computing kpt #: 65 total cpu time spent up to now is 23.6 secs Computing kpt #: 66 total cpu time spent up to now is 24.0 secs Computing kpt #: 67 total cpu time spent up to now is 24.3 secs Computing kpt #: 68 total cpu time spent up to now is 24.7 secs Computing kpt #: 69 total cpu time spent up to now is 25.0 secs Computing kpt #: 70 total cpu time spent up to now is 25.4 secs Computing kpt #: 71 total cpu time spent up to now is 25.7 secs Computing kpt #: 72 total cpu time spent up to now is 26.1 secs Computing kpt #: 73 total cpu time spent up to now is 26.4 secs Computing kpt #: 74 total cpu time spent up to now is 26.8 secs Computing kpt #: 75 total cpu time spent up to now is 27.1 secs Computing kpt #: 76 total cpu time spent up to now is 27.4 secs Computing kpt #: 77 total cpu time spent up to now is 27.8 secs Computing kpt #: 78 total cpu time spent up to now is 28.1 secs Computing kpt #: 79 total cpu time spent up to now is 28.5 secs Computing kpt #: 80 total cpu time spent up to now is 28.8 secs Computing kpt #: 81 total cpu time spent up to now is 29.1 secs Computing kpt #: 82 total cpu time spent up to now is 29.4 secs Computing kpt #: 83 total cpu time spent up to now is 29.7 secs Computing kpt #: 84 total cpu time spent up to now is 30.0 secs Computing kpt #: 85 total cpu time spent up to now is 30.3 secs Computing kpt #: 86 total cpu time spent up to now is 30.7 secs Computing kpt #: 87 total cpu time spent up to now is 31.2 secs Computing kpt #: 88 total cpu time spent up to now is 31.6 secs Computing kpt #: 89 total cpu time spent up to now is 32.1 secs Computing kpt #: 90 total cpu time spent up to now is 32.4 secs Computing kpt #: 91 total cpu time spent up to now is 32.7 secs Computing kpt #: 92 total cpu time spent up to now is 33.0 secs Computing kpt #: 93 total cpu time spent up to now is 33.3 secs Computing kpt #: 94 total cpu time spent up to now is 33.6 secs Computing kpt #: 95 total cpu time spent up to now is 33.9 secs Computing kpt #: 96 total cpu time spent up to now is 34.5 secs Computing kpt #: 97 total cpu time spent up to now is 34.8 secs Computing kpt #: 98 total cpu time spent up to now is 35.1 secs Computing kpt #: 99 total cpu time spent up to now is 35.4 secs Computing kpt #: 100 total cpu time spent up to now is 35.7 secs Computing kpt #: 101 total cpu time spent up to now is 36.0 secs Computing kpt #: 102 total cpu time spent up to now is 36.3 secs Computing kpt #: 103 total cpu time spent up to now is 36.6 secs Computing kpt #: 104 total cpu time spent up to now is 37.0 secs Computing kpt #: 105 total cpu time spent up to now is 37.3 secs Computing kpt #: 106 total cpu time spent up to now is 37.7 secs Computing kpt #: 107 total cpu time spent up to now is 38.0 secs Computing kpt #: 108 total cpu time spent up to now is 38.4 secs Computing kpt #: 109 total cpu time spent up to now is 38.7 secs Computing kpt #: 110 total cpu time spent up to now is 39.1 secs Computing kpt #: 111 total cpu time spent up to now is 39.4 secs Computing kpt #: 112 total cpu time spent up to now is 39.8 secs Computing kpt #: 113 total cpu time spent up to now is 40.1 secs Computing kpt #: 114 total cpu time spent up to now is 40.5 secs Computing kpt #: 115 total cpu time spent up to now is 40.9 secs Computing kpt #: 116 total cpu time spent up to now is 41.2 secs Computing kpt #: 117 total cpu time spent up to now is 41.5 secs Computing kpt #: 118 total cpu time spent up to now is 41.9 secs Computing kpt #: 119 total cpu time spent up to now is 42.3 secs Computing kpt #: 120 total cpu time spent up to now is 42.6 secs Computing kpt #: 121 total cpu time spent up to now is 43.0 secs Computing kpt #: 122 total cpu time spent up to now is 43.3 secs Computing kpt #: 123 total cpu time spent up to now is 43.7 secs Computing kpt #: 124 total cpu time spent up to now is 44.0 secs Computing kpt #: 125 total cpu time spent up to now is 44.4 secs Computing kpt #: 126 total cpu time spent up to now is 44.8 secs Computing kpt #: 127 total cpu time spent up to now is 45.3 secs Computing kpt #: 128 total cpu time spent up to now is 45.9 secs Computing kpt #: 129 total cpu time spent up to now is 46.3 secs Computing kpt #: 130 total cpu time spent up to now is 46.7 secs Computing kpt #: 131 total cpu time spent up to now is 47.0 secs Computing kpt #: 132 total cpu time spent up to now is 47.4 secs Computing kpt #: 133 total cpu time spent up to now is 47.7 secs Computing kpt #: 134 total cpu time spent up to now is 48.1 secs Computing kpt #: 135 total cpu time spent up to now is 48.4 secs Computing kpt #: 136 total cpu time spent up to now is 48.7 secs Computing kpt #: 137 total cpu time spent up to now is 49.0 secs Computing kpt #: 138 total cpu time spent up to now is 49.3 secs Computing kpt #: 139 total cpu time spent up to now is 49.6 secs Computing kpt #: 140 total cpu time spent up to now is 49.8 secs Computing kpt #: 141 total cpu time spent up to now is 50.1 secs Computing kpt #: 142 total cpu time spent up to now is 50.4 secs Computing kpt #: 143 total cpu time spent up to now is 50.7 secs Computing kpt #: 144 total cpu time spent up to now is 51.0 secs Computing kpt #: 145 total cpu time spent up to now is 51.2 secs Computing kpt #: 146 total cpu time spent up to now is 51.5 secs Computing kpt #: 147 total cpu time spent up to now is 51.8 secs Computing kpt #: 148 total cpu time spent up to now is 52.1 secs Computing kpt #: 149 total cpu time spent up to now is 52.3 secs Computing kpt #: 150 total cpu time spent up to now is 52.6 secs Computing kpt #: 151 total cpu time spent up to now is 52.9 secs Computing kpt #: 152 total cpu time spent up to now is 53.2 secs Computing kpt #: 153 total cpu time spent up to now is 53.4 secs Computing kpt #: 154 total cpu time spent up to now is 53.7 secs Computing kpt #: 155 total cpu time spent up to now is 54.0 secs Computing kpt #: 156 total cpu time spent up to now is 54.2 secs Computing kpt #: 157 total cpu time spent up to now is 54.5 secs Computing kpt #: 158 total cpu time spent up to now is 54.8 secs Computing kpt #: 159 total cpu time spent up to now is 55.1 secs Computing kpt #: 160 total cpu time spent up to now is 55.3 secs Computing kpt #: 161 total cpu time spent up to now is 55.6 secs Computing kpt #: 162 total cpu time spent up to now is 55.9 secs Computing kpt #: 163 total cpu time spent up to now is 56.2 secs Computing kpt #: 164 total cpu time spent up to now is 56.4 secs Computing kpt #: 165 total cpu time spent up to now is 56.7 secs Computing kpt #: 166 total cpu time spent up to now is 57.0 secs Computing kpt #: 167 total cpu time spent up to now is 57.3 secs Computing kpt #: 168 total cpu time spent up to now is 57.6 secs Computing kpt #: 169 total cpu time spent up to now is 57.8 secs Computing kpt #: 170 total cpu time spent up to now is 58.1 secs Computing kpt #: 171 total cpu time spent up to now is 58.4 secs Computing kpt #: 172 total cpu time spent up to now is 58.6 secs Computing kpt #: 173 total cpu time spent up to now is 58.9 secs Computing kpt #: 174 total cpu time spent up to now is 59.2 secs Computing kpt #: 175 total cpu time spent up to now is 59.5 secs Computing kpt #: 176 total cpu time spent up to now is 59.7 secs Computing kpt #: 177 total cpu time spent up to now is 60.0 secs Computing kpt #: 178 total cpu time spent up to now is 60.3 secs Computing kpt #: 179 total cpu time spent up to now is 60.5 secs Computing kpt #: 180 total cpu time spent up to now is 60.8 secs Computing kpt #: 181 total cpu time spent up to now is 61.1 secs Computing kpt #: 182 total cpu time spent up to now is 61.3 secs Computing kpt #: 183 total cpu time spent up to now is 61.6 secs Computing kpt #: 184 total cpu time spent up to now is 61.8 secs Computing kpt #: 185 total cpu time spent up to now is 62.1 secs Computing kpt #: 186 total cpu time spent up to now is 62.4 secs Computing kpt #: 187 total cpu time spent up to now is 62.6 secs Computing kpt #: 188 total cpu time spent up to now is 62.9 secs Computing kpt #: 189 total cpu time spent up to now is 63.1 secs Computing kpt #: 190 total cpu time spent up to now is 63.4 secs Computing kpt #: 191 total cpu time spent up to now is 63.7 secs Computing kpt #: 192 total cpu time spent up to now is 63.9 secs Computing kpt #: 193 total cpu time spent up to now is 64.2 secs Computing kpt #: 194 total cpu time spent up to now is 64.5 secs Computing kpt #: 195 total cpu time spent up to now is 64.7 secs Computing kpt #: 196 total cpu time spent up to now is 65.0 secs Computing kpt #: 197 total cpu time spent up to now is 65.2 secs Computing kpt #: 198 total cpu time spent up to now is 65.5 secs Computing kpt #: 199 total cpu time spent up to now is 65.8 secs Computing kpt #: 200 total cpu time spent up to now is 66.0 secs Computing kpt #: 201 total cpu time spent up to now is 66.3 secs Computing kpt #: 202 total cpu time spent up to now is 66.6 secs Computing kpt #: 203 total cpu time spent up to now is 66.8 secs Computing kpt #: 204 total cpu time spent up to now is 67.1 secs Computing kpt #: 205 total cpu time spent up to now is 67.4 secs Computing kpt #: 206 total cpu time spent up to now is 67.7 secs Computing kpt #: 207 total cpu time spent up to now is 68.0 secs Computing kpt #: 208 total cpu time spent up to now is 68.2 secs Computing kpt #: 209 total cpu time spent up to now is 68.5 secs Computing kpt #: 210 total cpu time spent up to now is 68.8 secs Computing kpt #: 211 total cpu time spent up to now is 69.1 secs Computing kpt #: 212 total cpu time spent up to now is 69.4 secs Computing kpt #: 213 total cpu time spent up to now is 69.7 secs Computing kpt #: 214 total cpu time spent up to now is 70.0 secs Computing kpt #: 215 total cpu time spent up to now is 70.4 secs Computing kpt #: 216 total cpu time spent up to now is 70.7 secs Computing kpt #: 217 total cpu time spent up to now is 71.1 secs Computing kpt #: 218 total cpu time spent up to now is 71.4 secs Computing kpt #: 219 total cpu time spent up to now is 71.8 secs Computing kpt #: 220 total cpu time spent up to now is 72.1 secs Computing kpt #: 221 total cpu time spent up to now is 72.5 secs Computing kpt #: 222 total cpu time spent up to now is 72.9 secs Computing kpt #: 223 total cpu time spent up to now is 73.2 secs Computing kpt #: 224 total cpu time spent up to now is 73.6 secs Computing kpt #: 225 total cpu time spent up to now is 73.9 secs Computing kpt #: 226 total cpu time spent up to now is 74.3 secs Computing kpt #: 227 total cpu time spent up to now is 74.7 secs Computing kpt #: 228 total cpu time spent up to now is 75.0 secs Computing kpt #: 229 total cpu time spent up to now is 75.4 secs Computing kpt #: 230 total cpu time spent up to now is 75.8 secs Computing kpt #: 231 total cpu time spent up to now is 76.1 secs Computing kpt #: 232 total cpu time spent up to now is 76.5 secs Computing kpt #: 233 total cpu time spent up to now is 76.9 secs Computing kpt #: 234 total cpu time spent up to now is 77.2 secs Computing kpt #: 235 total cpu time spent up to now is 77.6 secs Computing kpt #: 236 total cpu time spent up to now is 78.0 secs Computing kpt #: 237 total cpu time spent up to now is 78.3 secs Computing kpt #: 238 total cpu time spent up to now is 78.7 secs Computing kpt #: 239 total cpu time spent up to now is 79.1 secs Computing kpt #: 240 total cpu time spent up to now is 79.4 secs Computing kpt #: 241 total cpu time spent up to now is 79.8 secs Computing kpt #: 242 total cpu time spent up to now is 80.2 secs Computing kpt #: 243 total cpu time spent up to now is 80.5 secs Computing kpt #: 244 total cpu time spent up to now is 80.9 secs Computing kpt #: 245 total cpu time spent up to now is 81.2 secs Computing kpt #: 246 total cpu time spent up to now is 81.6 secs Computing kpt #: 247 total cpu time spent up to now is 81.9 secs Computing kpt #: 248 total cpu time spent up to now is 82.3 secs Computing kpt #: 249 total cpu time spent up to now is 82.6 secs Computing kpt #: 250 total cpu time spent up to now is 83.0 secs Computing kpt #: 251 total cpu time spent up to now is 83.3 secs Computing kpt #: 252 total cpu time spent up to now is 83.7 secs Computing kpt #: 253 total cpu time spent up to now is 84.0 secs Computing kpt #: 254 total cpu time spent up to now is 84.4 secs Computing kpt #: 255 total cpu time spent up to now is 84.7 secs Computing kpt #: 256 total cpu time spent up to now is 85.1 secs Computing kpt #: 257 total cpu time spent up to now is 85.5 secs Computing kpt #: 258 total cpu time spent up to now is 85.9 secs Computing kpt #: 259 total cpu time spent up to now is 86.2 secs Computing kpt #: 260 total cpu time spent up to now is 86.6 secs Computing kpt #: 261 total cpu time spent up to now is 87.0 secs Computing kpt #: 262 total cpu time spent up to now is 87.4 secs Computing kpt #: 263 total cpu time spent up to now is 87.8 secs Computing kpt #: 264 total cpu time spent up to now is 88.3 secs Computing kpt #: 265 total cpu time spent up to now is 89.1 secs Computing kpt #: 266 total cpu time spent up to now is 89.6 secs Computing kpt #: 267 total cpu time spent up to now is 90.1 secs Computing kpt #: 268 total cpu time spent up to now is 90.5 secs Computing kpt #: 269 total cpu time spent up to now is 90.9 secs Computing kpt #: 270 total cpu time spent up to now is 91.3 secs Computing kpt #: 271 total cpu time spent up to now is 91.6 secs Computing kpt #: 272 total cpu time spent up to now is 92.0 secs Computing kpt #: 273 total cpu time spent up to now is 92.3 secs Computing kpt #: 274 total cpu time spent up to now is 92.7 secs Computing kpt #: 275 total cpu time spent up to now is 93.0 secs Computing kpt #: 276 total cpu time spent up to now is 93.4 secs Computing kpt #: 277 total cpu time spent up to now is 93.7 secs Computing kpt #: 278 total cpu time spent up to now is 94.1 secs Computing kpt #: 279 total cpu time spent up to now is 94.4 secs Computing kpt #: 280 total cpu time spent up to now is 94.8 secs Computing kpt #: 281 total cpu time spent up to now is 95.1 secs Computing kpt #: 282 total cpu time spent up to now is 95.5 secs Computing kpt #: 283 total cpu time spent up to now is 95.8 secs Computing kpt #: 284 total cpu time spent up to now is 96.2 secs Computing kpt #: 285 total cpu time spent up to now is 96.5 secs Computing kpt #: 286 total cpu time spent up to now is 96.9 secs Computing kpt #: 287 total cpu time spent up to now is 97.3 secs Computing kpt #: 288 total cpu time spent up to now is 97.8 secs Computing kpt #: 289 total cpu time spent up to now is 98.3 secs Computing kpt #: 290 total cpu time spent up to now is 98.7 secs Computing kpt #: 291 total cpu time spent up to now is 99.1 secs Computing kpt #: 292 total cpu time spent up to now is 99.5 secs Computing kpt #: 293 total cpu time spent up to now is 100.0 secs Computing kpt #: 294 total cpu time spent up to now is 100.3 secs Computing kpt #: 295 total cpu time spent up to now is 100.7 secs Computing kpt #: 296 total cpu time spent up to now is 101.2 secs Computing kpt #: 297 total cpu time spent up to now is 101.5 secs Computing kpt #: 298 total cpu time spent up to now is 101.9 secs Computing kpt #: 299 total cpu time spent up to now is 102.3 secs Computing kpt #: 300 total cpu time spent up to now is 102.7 secs Computing kpt #: 301 total cpu time spent up to now is 103.2 secs Computing kpt #: 302 total cpu time spent up to now is 103.6 secs Computing kpt #: 303 total cpu time spent up to now is 104.0 secs Computing kpt #: 304 total cpu time spent up to now is 104.6 secs Computing kpt #: 305 total cpu time spent up to now is 105.1 secs Computing kpt #: 306 total cpu time spent up to now is 105.5 secs Computing kpt #: 307 total cpu time spent up to now is 105.9 secs Computing kpt #: 308 total cpu time spent up to now is 106.3 secs Computing kpt #: 309 total cpu time spent up to now is 106.8 secs Computing kpt #: 310 total cpu time spent up to now is 107.1 secs Computing kpt #: 311 total cpu time spent up to now is 107.5 secs Computing kpt #: 312 total cpu time spent up to now is 107.9 secs Computing kpt #: 313 total cpu time spent up to now is 108.3 secs Computing kpt #: 314 total cpu time spent up to now is 108.6 secs Computing kpt #: 315 total cpu time spent up to now is 109.0 secs Computing kpt #: 316 total cpu time spent up to now is 109.4 secs Computing kpt #: 317 total cpu time spent up to now is 109.7 secs Computing kpt #: 318 total cpu time spent up to now is 110.1 secs Computing kpt #: 319 total cpu time spent up to now is 110.4 secs Computing kpt #: 320 total cpu time spent up to now is 110.6 secs Computing kpt #: 321 total cpu time spent up to now is 110.9 secs Computing kpt #: 322 total cpu time spent up to now is 111.2 secs Computing kpt #: 323 total cpu time spent up to now is 111.5 secs Computing kpt #: 324 total cpu time spent up to now is 111.7 secs Computing kpt #: 325 total cpu time spent up to now is 112.0 secs Computing kpt #: 326 total cpu time spent up to now is 112.3 secs Computing kpt #: 327 total cpu time spent up to now is 112.5 secs Computing kpt #: 328 total cpu time spent up to now is 112.8 secs Computing kpt #: 329 total cpu time spent up to now is 113.1 secs Computing kpt #: 330 total cpu time spent up to now is 113.4 secs Computing kpt #: 331 total cpu time spent up to now is 113.6 secs Computing kpt #: 332 total cpu time spent up to now is 113.9 secs Computing kpt #: 333 total cpu time spent up to now is 114.2 secs Computing kpt #: 334 total cpu time spent up to now is 114.5 secs Computing kpt #: 335 total cpu time spent up to now is 114.7 secs Computing kpt #: 336 total cpu time spent up to now is 115.0 secs Computing kpt #: 337 total cpu time spent up to now is 115.3 secs Computing kpt #: 338 total cpu time spent up to now is 115.6 secs Computing kpt #: 339 total cpu time spent up to now is 115.9 secs Computing kpt #: 340 total cpu time spent up to now is 116.2 secs Computing kpt #: 341 total cpu time spent up to now is 116.4 secs Computing kpt #: 342 total cpu time spent up to now is 116.7 secs Computing kpt #: 343 total cpu time spent up to now is 117.0 secs Computing kpt #: 344 total cpu time spent up to now is 117.3 secs Computing kpt #: 345 total cpu time spent up to now is 117.6 secs Computing kpt #: 346 total cpu time spent up to now is 118.0 secs Computing kpt #: 347 total cpu time spent up to now is 118.3 secs Computing kpt #: 348 total cpu time spent up to now is 118.7 secs Computing kpt #: 349 total cpu time spent up to now is 119.0 secs Computing kpt #: 350 total cpu time spent up to now is 119.4 secs Computing kpt #: 351 total cpu time spent up to now is 119.7 secs Computing kpt #: 352 total cpu time spent up to now is 120.1 secs Computing kpt #: 353 total cpu time spent up to now is 120.4 secs Computing kpt #: 354 total cpu time spent up to now is 120.8 secs Computing kpt #: 355 total cpu time spent up to now is 121.2 secs Computing kpt #: 356 total cpu time spent up to now is 121.5 secs Computing kpt #: 357 total cpu time spent up to now is 121.9 secs Computing kpt #: 358 total cpu time spent up to now is 122.3 secs Computing kpt #: 359 total cpu time spent up to now is 122.7 secs Computing kpt #: 360 total cpu time spent up to now is 123.1 secs ethr = 3.57E-08, avg # of iterations = 22.4 total cpu time spent up to now is 123.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5399 PWs) bands (ev): -17.9929 -17.9929 -17.8809 -17.8809 -13.8859 -13.8859 -13.5012 -13.5012 -6.7546 -6.7546 -5.9375 -5.9375 -4.1719 -4.1719 -4.1394 -4.1394 -4.0212 -4.0212 -3.9921 -3.9921 -1.9207 -1.9207 -1.6177 -1.6177 -1.4915 -1.4915 -1.3876 -1.3876 0.9272 0.9272 1.9081 1.9081 4.6539 4.6539 5.2834 5.2834 k = 0.0068 0.0122-0.0000 ( 5401 PWs) bands (ev): -17.9928 -17.9928 -17.8809 -17.8809 -13.8857 -13.8857 -13.5014 -13.5014 -6.7544 -6.7544 -5.9380 -5.9380 -4.1727 -4.1727 -4.1397 -4.1397 -4.0218 -4.0218 -3.9927 -3.9927 -1.9203 -1.9203 -1.6177 -1.6177 -1.4918 -1.4918 -1.3879 -1.3879 0.9278 0.9278 1.9077 1.9077 4.6562 4.6562 5.2857 5.2857 k = 0.0137 0.0245-0.0000 ( 5405 PWs) bands (ev): -17.9924 -17.9924 -17.8808 -17.8808 -13.8852 -13.8852 -13.5019 -13.5019 -6.7537 -6.7537 -5.9393 -5.9393 -4.1752 -4.1752 -4.1403 -4.1403 -4.0235 -4.0235 -3.9944 -3.9944 -1.9193 -1.9193 -1.6177 -1.6177 -1.4924 -1.4924 -1.3889 -1.3889 0.9295 0.9295 1.9066 1.9066 4.6630 4.6630 5.2927 5.2927 k = 0.0205 0.0367-0.0000 ( 5405 PWs) bands (ev): -17.9918 -17.9918 -17.8807 -17.8807 -13.8844 -13.8844 -13.5027 -13.5027 -6.7527 -6.7527 -5.9415 -5.9415 -4.1793 -4.1793 -4.1413 -4.1413 -4.0265 -4.0265 -3.9971 -3.9971 -1.9177 -1.9177 -1.6177 -1.6177 -1.4935 -1.4935 -1.3906 -1.3906 0.9323 0.9323 1.9048 1.9048 4.6743 4.6743 5.3043 5.3043 k = 0.0273 0.0489-0.0000 ( 5405 PWs) bands (ev): -17.9909 -17.9909 -17.8805 -17.8805 -13.8831 -13.8831 -13.5039 -13.5039 -6.7512 -6.7512 -5.9446 -5.9446 -4.1851 -4.1851 -4.1425 -4.1425 -4.0308 -4.0308 -4.0007 -4.0007 -1.9155 -1.9155 -1.6178 -1.6178 -1.4950 -1.4950 -1.3930 -1.3930 0.9364 0.9364 1.9023 1.9023 4.6901 4.6901 5.3205 5.3205 k = 0.0342 0.0611-0.0000 ( 5397 PWs) bands (ev): -17.9898 -17.9898 -17.8802 -17.8802 -13.8816 -13.8816 -13.5054 -13.5054 -6.7493 -6.7493 -5.9485 -5.9485 -4.1926 -4.1926 -4.1440 -4.1440 -4.0366 -4.0366 -4.0047 -4.0047 -1.9128 -1.9128 -1.6179 -1.6179 -1.4971 -1.4971 -1.3960 -1.3960 0.9416 0.9416 1.8990 1.8990 4.7103 4.7103 5.3413 5.3413 k = 0.0410 0.0734-0.0000 ( 5393 PWs) bands (ev): -17.9884 -17.9884 -17.8799 -17.8799 -13.8797 -13.8797 -13.5073 -13.5073 -6.7469 -6.7469 -5.9533 -5.9533 -4.2018 -4.2018 -4.1459 -4.1459 -4.0439 -4.0439 -4.0091 -4.0091 -1.9096 -1.9096 -1.6181 -1.6181 -1.4997 -1.4997 -1.3997 -1.3997 0.9480 0.9480 1.8952 1.8952 4.7349 4.7349 5.3667 5.3667 k = 0.0479 0.0856-0.0000 ( 5399 PWs) bands (ev): -17.9868 -17.9868 -17.8795 -17.8795 -13.8775 -13.8775 -13.5094 -13.5094 -6.7441 -6.7441 -5.9590 -5.9590 -4.2125 -4.2125 -4.1481 -4.1481 -4.0525 -4.0525 -4.0137 -4.0137 -1.9060 -1.9060 -1.6183 -1.6183 -1.5028 -1.5028 -1.4041 -1.4041 0.9557 0.9557 1.8907 1.8907 4.7637 4.7637 5.3966 5.3966 k = 0.0547 0.0978-0.0000 ( 5409 PWs) bands (ev): -17.9850 -17.9850 -17.8791 -17.8791 -13.8749 -13.8749 -13.5119 -13.5119 -6.7409 -6.7409 -5.9655 -5.9655 -4.2246 -4.2246 -4.1509 -4.1509 -4.0623 -4.0623 -4.0184 -4.0184 -1.9021 -1.9021 -1.6187 -1.6187 -1.5065 -1.5065 -1.4091 -1.4091 0.9646 0.9646 1.8856 1.8856 4.7966 4.7966 5.4310 5.4310 k = 0.0615 0.1100-0.0000 ( 5409 PWs) bands (ev): -17.9829 -17.9829 -17.8787 -17.8787 -13.8720 -13.8720 -13.5147 -13.5147 -6.7373 -6.7373 -5.9729 -5.9729 -4.2379 -4.2379 -4.1545 -4.1545 -4.0729 -4.0729 -4.0234 -4.0234 -1.8980 -1.8980 -1.6192 -1.6192 -1.5108 -1.5108 -1.4148 -1.4148 0.9749 0.9749 1.8800 1.8800 4.8336 4.8336 5.4698 5.4698 k = 0.0684 0.1223-0.0000 ( 5415 PWs) bands (ev): -17.9807 -17.9807 -17.8782 -17.8782 -13.8688 -13.8688 -13.5178 -13.5178 -6.7332 -6.7332 -5.9811 -5.9811 -4.2524 -4.2524 -4.1594 -4.1594 -4.0836 -4.0836 -4.0286 -4.0286 -1.8938 -1.8938 -1.6199 -1.6199 -1.5157 -1.5157 -1.4211 -1.4211 0.9863 0.9863 1.8739 1.8739 4.8744 4.8744 5.5129 5.5129 k = 0.0752 0.1345-0.0000 ( 5425 PWs) bands (ev): -17.9782 -17.9782 -17.8777 -17.8777 -13.8653 -13.8653 -13.5213 -13.5213 -6.7286 -6.7286 -5.9901 -5.9901 -4.2677 -4.2677 -4.1658 -4.1658 -4.0940 -4.0940 -4.0342 -4.0342 -1.8894 -1.8894 -1.6209 -1.6209 -1.5210 -1.5210 -1.4280 -1.4280 0.9991 0.9991 1.8672 1.8672 4.9191 4.9191 5.5603 5.5603 k = 0.0820 0.1467-0.0000 ( 5421 PWs) bands (ev): -17.9755 -17.9755 -17.8772 -17.8772 -13.8615 -13.8615 -13.5250 -13.5250 -6.7236 -6.7236 -5.9998 -5.9998 -4.2837 -4.2837 -4.1744 -4.1744 -4.1033 -4.1033 -4.0400 -4.0400 -1.8851 -1.8851 -1.6223 -1.6223 -1.5268 -1.5268 -1.4354 -1.4354 1.0131 1.0131 1.8602 1.8602 4.9674 4.9674 5.6118 5.6118 k = 0.0889 0.1590-0.0000 ( 5427 PWs) bands (ev): -17.9727 -17.9727 -17.8766 -17.8766 -13.8573 -13.8573 -13.5290 -13.5290 -6.7182 -6.7182 -6.0104 -6.0104 -4.3003 -4.3003 -4.1852 -4.1852 -4.1113 -4.1113 -4.0462 -4.0462 -1.8809 -1.8809 -1.6241 -1.6241 -1.5330 -1.5330 -1.4435 -1.4435 1.0284 1.0284 1.8527 1.8527 5.0193 5.0193 5.6674 5.6674 k = 0.0957 0.1712-0.0000 ( 5427 PWs) bands (ev): -17.9697 -17.9697 -17.8761 -17.8761 -13.8529 -13.8529 -13.5332 -13.5332 -6.7123 -6.7123 -6.0217 -6.0217 -4.3172 -4.3172 -4.1983 -4.1983 -4.1178 -4.1178 -4.0529 -4.0529 -1.8768 -1.8768 -1.6266 -1.6266 -1.5393 -1.5393 -1.4521 -1.4521 1.0448 1.0448 1.8448 1.8448 5.0746 5.0746 5.7270 5.7270 k = 0.1025 0.1834-0.0000 ( 5429 PWs) bands (ev): -17.9665 -17.9665 -17.8756 -17.8756 -13.8482 -13.8482 -13.5378 -13.5378 -6.7059 -6.7059 -6.0337 -6.0337 -4.3342 -4.3342 -4.2132 -4.2132 -4.1230 -4.1230 -4.0599 -4.0599 -1.8728 -1.8728 -1.6300 -1.6300 -1.5455 -1.5455 -1.4613 -1.4613 1.0623 1.0623 1.8366 1.8366 5.1331 5.1331 5.7904 5.7904 k = 0.1094 0.1956-0.0000 ( 5421 PWs) bands (ev): -17.9632 -17.9632 -17.8751 -17.8751 -13.8431 -13.8431 -13.5426 -13.5426 -6.6990 -6.6990 -6.0464 -6.0464 -4.3513 -4.3513 -4.2295 -4.2295 -4.1274 -4.1274 -4.0673 -4.0673 -1.8691 -1.8691 -1.6343 -1.6343 -1.5514 -1.5514 -1.4710 -1.4710 1.0808 1.0808 1.8281 1.8281 5.1948 5.1948 5.8575 5.8575 k = 0.1162 0.2079-0.0000 ( 5425 PWs) bands (ev): -17.9598 -17.9598 -17.8746 -17.8746 -13.8379 -13.8379 -13.5476 -13.5476 -6.6917 -6.6917 -6.0597 -6.0597 -4.3682 -4.3682 -4.2468 -4.2468 -4.1313 -4.1313 -4.0753 -4.0753 -1.8656 -1.8656 -1.6399 -1.6399 -1.5568 -1.5568 -1.4811 -1.4811 1.1003 1.1003 1.8192 1.8192 5.2596 5.2596 5.9281 5.9281 k = 0.1231 0.2201-0.0000 ( 5419 PWs) bands (ev): -17.9562 -17.9562 -17.8742 -17.8742 -13.8323 -13.8323 -13.5529 -13.5529 -6.6839 -6.6839 -6.0737 -6.0737 -4.3847 -4.3847 -4.2646 -4.2646 -4.1348 -4.1348 -4.0836 -4.0836 -1.8623 -1.8623 -1.6468 -1.6468 -1.5614 -1.5614 -1.4918 -1.4918 1.1206 1.1206 1.8101 1.8101 5.3272 5.3272 6.0022 6.0022 k = 0.1299 0.2323-0.0000 ( 5413 PWs) bands (ev): -17.9526 -17.9526 -17.8738 -17.8738 -13.8265 -13.8265 -13.5584 -13.5584 -6.6756 -6.6756 -6.0882 -6.0882 -4.4009 -4.4009 -4.2827 -4.2827 -4.1381 -4.1381 -4.0924 -4.0924 -1.8593 -1.8593 -1.6550 -1.6550 -1.5653 -1.5653 -1.5029 -1.5029 1.1416 1.1416 1.8006 1.8006 5.3977 5.3977 6.0795 6.0795 k = 0.1367 0.2445-0.0000 ( 5425 PWs) bands (ev): -17.9488 -17.9488 -17.8734 -17.8734 -13.8205 -13.8205 -13.5641 -13.5641 -6.6668 -6.6668 -6.1033 -6.1033 -4.4164 -4.4164 -4.3010 -4.3010 -4.1414 -4.1414 -4.1017 -4.1017 -1.8565 -1.8565 -1.6645 -1.6645 -1.5682 -1.5682 -1.5144 -1.5144 1.1632 1.1632 1.7909 1.7909 5.4708 5.4708 6.1600 6.1600 k = 0.1436 0.2568-0.0000 ( 5419 PWs) bands (ev): -17.9450 -17.9450 -17.8731 -17.8731 -13.8142 -13.8142 -13.5700 -13.5700 -6.6575 -6.6575 -6.1189 -6.1189 -4.4313 -4.4313 -4.3192 -4.3192 -4.1447 -4.1447 -4.1115 -4.1115 -1.8539 -1.8539 -1.6751 -1.6751 -1.5704 -1.5704 -1.5263 -1.5263 1.1854 1.1854 1.7809 1.7809 5.5465 5.5465 6.2433 6.2433 k = 0.1504 0.2690-0.0000 ( 5441 PWs) bands (ev): -17.9411 -17.9411 -17.8729 -17.8729 -13.8077 -13.8077 -13.5761 -13.5761 -6.6476 -6.6476 -6.1350 -6.1350 -4.4454 -4.4454 -4.3371 -4.3371 -4.1482 -4.1482 -4.1217 -4.1217 -1.8515 -1.8515 -1.6865 -1.6865 -1.5720 -1.5720 -1.5385 -1.5385 1.2079 1.2079 1.7706 1.7706 5.6246 5.6246 6.3293 6.3293 k = 0.1572 0.2812-0.0000 ( 5443 PWs) bands (ev): -17.9372 -17.9372 -17.8728 -17.8728 -13.8009 -13.8009 -13.5823 -13.5823 -6.6373 -6.6373 -6.1514 -6.1514 -4.4586 -4.4586 -4.3547 -4.3547 -4.1518 -4.1518 -4.1325 -4.1325 -1.8493 -1.8493 -1.6986 -1.6986 -1.5731 -1.5731 -1.5511 -1.5511 1.2306 1.2306 1.7600 1.7600 5.7051 5.7051 6.4179 6.4179 k = 0.1641 0.2935-0.0000 ( 5439 PWs) bands (ev): -17.9333 -17.9333 -17.8728 -17.8728 -13.7940 -13.7940 -13.5887 -13.5887 -6.6264 -6.6264 -6.1682 -6.1682 -4.4708 -4.4708 -4.3719 -4.3719 -4.1556 -4.1556 -4.1436 -4.1436 -1.8471 -1.8471 -1.7112 -1.7112 -1.5738 -1.5738 -1.5638 -1.5638 1.2536 1.2536 1.7491 1.7491 5.7878 5.7878 6.5087 6.5087 k = 0.1709 0.3057-0.0000 ( 5449 PWs) bands (ev): -17.9293 -17.9293 -17.8728 -17.8728 -13.7869 -13.7869 -13.5953 -13.5953 -6.6150 -6.6150 -6.1852 -6.1852 -4.4820 -4.4820 -4.3885 -4.3885 -4.1597 -4.1597 -4.1552 -4.1552 -1.8450 -1.8450 -1.7240 -1.7240 -1.5781 -1.5781 -1.5728 -1.5728 1.2765 1.2765 1.7379 1.7379 5.8727 5.8727 6.6017 6.6017 k = 0.1778 0.3179-0.0000 ( 5453 PWs) bands (ev): -17.9254 -17.9254 -17.8730 -17.8730 -13.7795 -13.7795 -13.6020 -13.6020 -6.6031 -6.6031 -6.2025 -6.2025 -4.4922 -4.4922 -4.4045 -4.4045 -4.1676 -4.1676 -4.1636 -4.1636 -1.8430 -1.8430 -1.7370 -1.7370 -1.5909 -1.5909 -1.5733 -1.5733 1.2994 1.2994 1.7263 1.7263 5.9597 5.9597 6.6966 6.6966 k = 0.1846 0.3301-0.0000 ( 5449 PWs) bands (ev): -17.9214 -17.9214 -17.8732 -17.8732 -13.7721 -13.7721 -13.6088 -13.6088 -6.5906 -6.5906 -6.2200 -6.2200 -4.5012 -4.5012 -4.4198 -4.4198 -4.1801 -4.1801 -4.1682 -4.1682 -1.8409 -1.8409 -1.7499 -1.7499 -1.6045 -1.6045 -1.5730 -1.5730 1.3222 1.3222 1.7144 1.7144 6.0487 6.0487 6.7931 6.7931 k = 0.1914 0.3424-0.0000 ( 5453 PWs) bands (ev): -17.9175 -17.9175 -17.8736 -17.8736 -13.7644 -13.7644 -13.6157 -13.6157 -6.5776 -6.5776 -6.2376 -6.2376 -4.5090 -4.5090 -4.4343 -4.4343 -4.1930 -4.1930 -4.1730 -4.1730 -1.8387 -1.8387 -1.7626 -1.7626 -1.6182 -1.6182 -1.5725 -1.5725 1.3447 1.3447 1.7021 1.7021 6.1395 6.1395 6.8911 6.8911 k = 0.1983 0.3546-0.0000 ( 5449 PWs) bands (ev): -17.9136 -17.9136 -17.8741 -17.8741 -13.7566 -13.7566 -13.6226 -13.6226 -6.5640 -6.5640 -6.2553 -6.2553 -4.5156 -4.5156 -4.4480 -4.4480 -4.2064 -4.2064 -4.1780 -4.1780 -1.8365 -1.8365 -1.7751 -1.7751 -1.6320 -1.6320 -1.5718 -1.5718 1.3669 1.3669 1.6895 1.6895 6.2321 6.2321 6.9903 6.9903 k = 0.2051 0.3668-0.0000 ( 5453 PWs) bands (ev): -17.9098 -17.9098 -17.8748 -17.8748 -13.7487 -13.7487 -13.6297 -13.6297 -6.5499 -6.5499 -6.2730 -6.2730 -4.5211 -4.5211 -4.4609 -4.4609 -4.2202 -4.2202 -4.1833 -4.1833 -1.8341 -1.8341 -1.7872 -1.7872 -1.6459 -1.6459 -1.5709 -1.5709 1.3887 1.3887 1.6764 1.6764 6.3264 6.3264 7.0904 7.0904 k = 0.2119 0.3790-0.0000 ( 5445 PWs) bands (ev): -17.9060 -17.9060 -17.8755 -17.8755 -13.7406 -13.7406 -13.6368 -13.6368 -6.5354 -6.5354 -6.2906 -6.2906 -4.5253 -4.5253 -4.4729 -4.4729 -4.2344 -4.2344 -4.1889 -4.1889 -1.8315 -1.8315 -1.7989 -1.7989 -1.6598 -1.6598 -1.5699 -1.5699 1.4100 1.4100 1.6628 1.6628 6.4223 6.4223 7.1649 7.1649 k = 0.2188 0.3913-0.0000 ( 5437 PWs) bands (ev): -17.9024 -17.9024 -17.8764 -17.8764 -13.7325 -13.7325 -13.6440 -13.6440 -6.5202 -6.5202 -6.3082 -6.3082 -4.5283 -4.5283 -4.4839 -4.4839 -4.2489 -4.2489 -4.1948 -4.1948 -1.8288 -1.8288 -1.8101 -1.8101 -1.6736 -1.6736 -1.5688 -1.5688 1.4308 1.4308 1.6488 1.6488 6.5196 6.5196 7.1222 7.1222 k = 0.2256 0.4035-0.0000 ( 5437 PWs) bands (ev): -17.8988 -17.8988 -17.8774 -17.8774 -13.7242 -13.7242 -13.6512 -13.6512 -6.5046 -6.5046 -6.3256 -6.3256 -4.5302 -4.5302 -4.4940 -4.4940 -4.2637 -4.2637 -4.2010 -4.2010 -1.8261 -1.8261 -1.8208 -1.8208 -1.6872 -1.6872 -1.5676 -1.5676 1.4511 1.4511 1.6344 1.6344 6.6184 6.6184 7.0824 7.0824 k = 0.2324 0.4157-0.0000 ( 5429 PWs) bands (ev): -17.8953 -17.8953 -17.8786 -17.8786 -13.7159 -13.7159 -13.6584 -13.6584 -6.4886 -6.4886 -6.3428 -6.3428 -4.5308 -4.5308 -4.5031 -4.5031 -4.2787 -4.2787 -4.2074 -4.2074 -1.8310 -1.8310 -1.8232 -1.8232 -1.7003 -1.7003 -1.5663 -1.5663 1.4708 1.4708 1.6194 1.6194 6.7185 6.7185 7.0454 7.0454 k = 0.2393 0.4279-0.0000 ( 5429 PWs) bands (ev): -17.8919 -17.8919 -17.8799 -17.8799 -13.7075 -13.7075 -13.6656 -13.6656 -6.4720 -6.4720 -6.3597 -6.3597 -4.5302 -4.5302 -4.5111 -4.5111 -4.2940 -4.2940 -4.2141 -4.2141 -1.8405 -1.8405 -1.8206 -1.8206 -1.7128 -1.7128 -1.5650 -1.5650 1.4899 1.4899 1.6040 1.6040 6.8197 6.8197 7.0113 7.0113 k = 0.2461 0.4402-0.0000 ( 5433 PWs) bands (ev): -17.8887 -17.8887 -17.8813 -17.8813 -13.6990 -13.6990 -13.6728 -13.6728 -6.4550 -6.4550 -6.3764 -6.3764 -4.5286 -4.5286 -4.5181 -4.5181 -4.3095 -4.3095 -4.2211 -4.2211 -1.8494 -1.8494 -1.8186 -1.8186 -1.7242 -1.7242 -1.5636 -1.5636 1.5084 1.5084 1.5880 1.5880 6.9218 6.9218 6.9800 6.9800 k = 0.2530 0.4524-0.0000 ( 5441 PWs) bands (ev): -17.8855 -17.8855 -17.8828 -17.8828 -13.6905 -13.6905 -13.6800 -13.6800 -6.4377 -6.4377 -6.3928 -6.3928 -4.5261 -4.5261 -4.5237 -4.5237 -4.3251 -4.3251 -4.2283 -4.2283 -1.8577 -1.8577 -1.8176 -1.8176 -1.7339 -1.7339 -1.5621 -1.5621 1.5263 1.5263 1.5716 1.5716 6.9515 6.9515 7.0248 7.0248 k = 0.2598 0.4646-0.0000 ( 5445 PWs) bands (ev): -17.8845 -17.8845 -17.8825 -17.8825 -13.6872 -13.6872 -13.6820 -13.6820 -6.4199 -6.4199 -6.4088 -6.4088 -4.5291 -4.5291 -4.5218 -4.5218 -4.3407 -4.3407 -4.2357 -4.2357 -1.8655 -1.8655 -1.8186 -1.8186 -1.7411 -1.7411 -1.5606 -1.5606 1.5435 1.5435 1.5546 1.5546 6.9257 6.9257 7.1284 7.1284 k = 0.2666 0.4769-0.0000 ( 5449 PWs) bands (ev): -17.8863 -17.8863 -17.8797 -17.8797 -13.6943 -13.6943 -13.6734 -13.6734 -6.4244 -6.4244 -6.4018 -6.4018 -4.5328 -4.5328 -4.5171 -4.5171 -4.3562 -4.3562 -4.2434 -4.2434 -1.8728 -1.8728 -1.8221 -1.8221 -1.7451 -1.7451 -1.5590 -1.5590 1.5371 1.5371 1.5602 1.5602 6.9026 6.9026 7.2322 7.2322 k = 0.2735 0.4891-0.0000 ( 5443 PWs) bands (ev): -17.8883 -17.8883 -17.8770 -17.8770 -13.7013 -13.7013 -13.6649 -13.6649 -6.4396 -6.4396 -6.3834 -6.3834 -4.5354 -4.5354 -4.5116 -4.5116 -4.3715 -4.3715 -4.2512 -4.2512 -1.8796 -1.8796 -1.8284 -1.8284 -1.7455 -1.7455 -1.5575 -1.5575 1.5192 1.5192 1.5762 1.5762 6.8821 6.8821 7.3359 7.3359 k = 0.2803 0.5013-0.0000 ( 5441 PWs) bands (ev): -17.8903 -17.8903 -17.8744 -17.8744 -13.7083 -13.7083 -13.6564 -13.6564 -6.4544 -6.4544 -6.3647 -6.3647 -4.5370 -4.5370 -4.5056 -4.5056 -4.3863 -4.3863 -4.2591 -4.2591 -1.8861 -1.8861 -1.8369 -1.8369 -1.7429 -1.7429 -1.5559 -1.5559 1.5008 1.5008 1.5917 1.5917 6.8641 6.8641 7.4387 7.4387 k = 0.2871 0.5135-0.0000 ( 5437 PWs) bands (ev): -17.8924 -17.8924 -17.8719 -17.8719 -13.7152 -13.7152 -13.6479 -13.6479 -6.4688 -6.4688 -6.3459 -6.3459 -4.5375 -4.5375 -4.4994 -4.4994 -4.4002 -4.4002 -4.2672 -4.2672 -1.8923 -1.8923 -1.8467 -1.8467 -1.7379 -1.7379 -1.5542 -1.5542 1.4820 1.4820 1.6066 1.6066 6.8485 6.8485 7.5393 7.5393 k = 0.2940 0.5258-0.0000 ( 5429 PWs) bands (ev): -17.8947 -17.8947 -17.8696 -17.8696 -13.7220 -13.7220 -13.6395 -13.6395 -6.4826 -6.4826 -6.3269 -6.3269 -4.5369 -4.5369 -4.4938 -4.4938 -4.4123 -4.4123 -4.2754 -4.2754 -1.8985 -1.8985 -1.8572 -1.8572 -1.7313 -1.7313 -1.5526 -1.5526 1.4628 1.4628 1.6209 1.6209 6.8352 6.8352 7.6343 7.6343 k = 0.3008 0.5380-0.0000 ( 5439 PWs) bands (ev): -17.8970 -17.8970 -17.8675 -17.8675 -13.7287 -13.7287 -13.6312 -13.6312 -6.4960 -6.4960 -6.3078 -6.3078 -4.5353 -4.5353 -4.4905 -4.4905 -4.4212 -4.4212 -4.2836 -4.2836 -1.9050 -1.9050 -1.8676 -1.8676 -1.7235 -1.7235 -1.5510 -1.5510 1.4432 1.4432 1.6347 1.6347 6.8241 6.8241 7.7141 7.7141 k = 0.3076 0.5502-0.0000 ( 5433 PWs) bands (ev): -17.8994 -17.8994 -17.8655 -17.8655 -13.7353 -13.7353 -13.6229 -13.6229 -6.5089 -6.5089 -6.2886 -6.2886 -4.5329 -4.5329 -4.4912 -4.4912 -4.4246 -4.4246 -4.2918 -4.2918 -1.9121 -1.9121 -1.8773 -1.8773 -1.7147 -1.7147 -1.5494 -1.5494 1.4234 1.4234 1.6480 1.6480 6.8151 6.8151 7.7549 7.7549 k = 0.3145 0.5624-0.0000 ( 5433 PWs) bands (ev): -17.9019 -17.9019 -17.8637 -17.8637 -13.7417 -13.7417 -13.6147 -13.6147 -6.5213 -6.5213 -6.2695 -6.2695 -4.5301 -4.5301 -4.4965 -4.4965 -4.4219 -4.4219 -4.3000 -4.3000 -1.9203 -1.9203 -1.8858 -1.8858 -1.7052 -1.7052 -1.5477 -1.5477 1.4033 1.4033 1.6609 1.6609 6.8082 6.8082 7.7495 7.7495 k = 0.3213 0.5747-0.0000 ( 5433 PWs) bands (ev): -17.9044 -17.9044 -17.8620 -17.8620 -13.7480 -13.7480 -13.6067 -13.6067 -6.5332 -6.5332 -6.2504 -6.2504 -4.5284 -4.5284 -4.5037 -4.5037 -4.4143 -4.4143 -4.3080 -4.3080 -1.9296 -1.9296 -1.8929 -1.8929 -1.6953 -1.6953 -1.5461 -1.5461 1.3830 1.3830 1.6733 1.6733 6.8031 6.8031 7.7212 7.7212 k = 0.3282 0.5869-0.0000 ( 5437 PWs) bands (ev): -17.9070 -17.9070 -17.8604 -17.8604 -13.7542 -13.7542 -13.5988 -13.5988 -6.5446 -6.5446 -6.2315 -6.2315 -4.5317 -4.5317 -4.5069 -4.5069 -4.4037 -4.4037 -4.3159 -4.3159 -1.9399 -1.9399 -1.8987 -1.8987 -1.6849 -1.6849 -1.5446 -1.5446 1.3626 1.3626 1.6853 1.6853 6.7997 6.7997 7.6826 7.6826 k = 0.3282 0.5869-0.0000 ( 5437 PWs) bands (ev): -17.9070 -17.9070 -17.8604 -17.8604 -13.7542 -13.7542 -13.5988 -13.5988 -6.5446 -6.5446 -6.2315 -6.2315 -4.5317 -4.5317 -4.5069 -4.5069 -4.4037 -4.4037 -4.3159 -4.3159 -1.9399 -1.9399 -1.8987 -1.8987 -1.6849 -1.6849 -1.5446 -1.5446 1.3626 1.3626 1.6853 1.6853 6.7997 6.7997 7.6826 7.6826 k = 0.3145 0.5869-0.0000 ( 5447 PWs) bands (ev): -17.9058 -17.9058 -17.8611 -17.8611 -13.7513 -13.7513 -13.6025 -13.6025 -6.5393 -6.5393 -6.2404 -6.2404 -4.5294 -4.5294 -4.5066 -4.5066 -4.4083 -4.4083 -4.3117 -4.3117 -1.9347 -1.9347 -1.8961 -1.8961 -1.6897 -1.6897 -1.5453 -1.5453 1.3723 1.3723 1.6797 1.6797 6.7993 6.7993 7.7015 7.7015 k = 0.3008 0.5869-0.0000 ( 5443 PWs) bands (ev): -17.9047 -17.9047 -17.8619 -17.8619 -13.7485 -13.7485 -13.6063 -13.6063 -6.5341 -6.5341 -6.2493 -6.2493 -4.5294 -4.5294 -4.5056 -4.5056 -4.4108 -4.4108 -4.3063 -4.3063 -1.9296 -1.9296 -1.8932 -1.8932 -1.6941 -1.6941 -1.5459 -1.5459 1.3818 1.3818 1.6741 1.6741 6.7955 6.7955 7.7160 7.7160 k = 0.2871 0.5869-0.0000 ( 5444 PWs) bands (ev): -17.9035 -17.9035 -17.8628 -17.8628 -13.7456 -13.7456 -13.6101 -13.6101 -6.5289 -6.5289 -6.2581 -6.2581 -4.5312 -4.5312 -4.5049 -4.5049 -4.4106 -4.4106 -4.3001 -4.3001 -1.9247 -1.9247 -1.8899 -1.8899 -1.6979 -1.6979 -1.5465 -1.5465 1.3911 1.3911 1.6685 1.6685 6.7883 6.7883 7.7171 7.7171 k = 0.2735 0.5869-0.0000 ( 5436 PWs) bands (ev): -17.9025 -17.9025 -17.8637 -17.8637 -13.7428 -13.7428 -13.6139 -13.6139 -6.5238 -6.5238 -6.2669 -6.2669 -4.5342 -4.5342 -4.5053 -4.5053 -4.4073 -4.4073 -4.2930 -4.2930 -1.9202 -1.9202 -1.8864 -1.8864 -1.7011 -1.7011 -1.5471 -1.5471 1.4003 1.4003 1.6630 1.6630 6.7777 6.7777 7.6830 7.6830 k = 0.2598 0.5869-0.0000 ( 5442 PWs) bands (ev): -17.9014 -17.9014 -17.8646 -17.8646 -13.7400 -13.7400 -13.6177 -13.6177 -6.5186 -6.5186 -6.2756 -6.2756 -4.5379 -4.5379 -4.5074 -4.5074 -4.4013 -4.4013 -4.2854 -4.2854 -1.9161 -1.9161 -1.8826 -1.8826 -1.7036 -1.7036 -1.5477 -1.5477 1.4093 1.4093 1.6575 1.6575 6.7637 6.7637 7.6107 7.6107 k = 0.2461 0.5869-0.0000 ( 5442 PWs) bands (ev): -17.9004 -17.9004 -17.8656 -17.8656 -13.7373 -13.7373 -13.6215 -13.6215 -6.5136 -6.5136 -6.2841 -6.2841 -4.5419 -4.5419 -4.5109 -4.5109 -4.3928 -4.3928 -4.2772 -4.2772 -1.9125 -1.9125 -1.8787 -1.8787 -1.7052 -1.7052 -1.5483 -1.5483 1.4182 1.4182 1.6520 1.6520 6.7466 6.7466 7.5235 7.5235 k = 0.2324 0.5869-0.0000 ( 5434 PWs) bands (ev): -17.8995 -17.8995 -17.8666 -17.8666 -13.7345 -13.7345 -13.6253 -13.6253 -6.5085 -6.5085 -6.2926 -6.2926 -4.5461 -4.5461 -4.5154 -4.5154 -4.3824 -4.3824 -4.2688 -4.2688 -1.9094 -1.9094 -1.8749 -1.8749 -1.7059 -1.7059 -1.5491 -1.5491 1.4269 1.4269 1.6465 1.6465 6.7267 6.7267 7.4331 7.4331 k = 0.2188 0.5869-0.0000 ( 5432 PWs) bands (ev): -17.8986 -17.8986 -17.8676 -17.8676 -13.7318 -13.7318 -13.6291 -13.6291 -6.5034 -6.5034 -6.3010 -6.3010 -4.5504 -4.5504 -4.5206 -4.5206 -4.3708 -4.3708 -4.2602 -4.2602 -1.9067 -1.9067 -1.8714 -1.8714 -1.7055 -1.7055 -1.5499 -1.5499 1.4354 1.4354 1.6410 1.6410 6.7044 6.7044 7.3433 7.3433 k = 0.2051 0.5869-0.0000 ( 5435 PWs) bands (ev): -17.8977 -17.8977 -17.8686 -17.8686 -13.7290 -13.7290 -13.6329 -13.6329 -6.4984 -6.4984 -6.3093 -6.3093 -4.5546 -4.5546 -4.5261 -4.5261 -4.3582 -4.3582 -4.2515 -4.2515 -1.9043 -1.9043 -1.8683 -1.8683 -1.7040 -1.7040 -1.5509 -1.5509 1.4437 1.4437 1.6355 1.6355 6.6803 6.6803 7.2558 7.2558 k = 0.1914 0.5869-0.0000 ( 5435 PWs) bands (ev): -17.8968 -17.8968 -17.8697 -17.8697 -13.7263 -13.7263 -13.6367 -13.6367 -6.4933 -6.4933 -6.3174 -6.3174 -4.5588 -4.5588 -4.5318 -4.5318 -4.3451 -4.3451 -4.2431 -4.2431 -1.9022 -1.9022 -1.8659 -1.8659 -1.7014 -1.7014 -1.5520 -1.5520 1.4519 1.4519 1.6301 1.6301 6.6548 6.6548 7.1715 7.1715 k = 0.1778 0.5869-0.0000 ( 5435 PWs) bands (ev): -17.8959 -17.8959 -17.8708 -17.8708 -13.7235 -13.7235 -13.6404 -13.6404 -6.4883 -6.4883 -6.3254 -6.3254 -4.5628 -4.5628 -4.5375 -4.5375 -4.3316 -4.3316 -4.2348 -4.2348 -1.9003 -1.9003 -1.8641 -1.8641 -1.6976 -1.6976 -1.5534 -1.5534 1.4600 1.4600 1.6246 1.6246 6.6287 6.6287 7.0908 7.0908 k = 0.1641 0.5869-0.0000 ( 5431 PWs) bands (ev): -17.8950 -17.8950 -17.8719 -17.8719 -13.7208 -13.7208 -13.6441 -13.6441 -6.4832 -6.4832 -6.3333 -6.3333 -4.5665 -4.5665 -4.5431 -4.5431 -4.3181 -4.3181 -4.2270 -4.2270 -1.8986 -1.8986 -1.8630 -1.8630 -1.6928 -1.6928 -1.5551 -1.5551 1.4678 1.4678 1.6191 1.6191 6.6025 6.6025 7.0142 7.0142 k = 0.1504 0.5869-0.0000 ( 5432 PWs) bands (ev): -17.8942 -17.8942 -17.8730 -17.8730 -13.7180 -13.7180 -13.6478 -13.6478 -6.4781 -6.4781 -6.3410 -6.3410 -4.5700 -4.5700 -4.5485 -4.5485 -4.3046 -4.3046 -4.2197 -4.2197 -1.8970 -1.8970 -1.8627 -1.8627 -1.6872 -1.6872 -1.5571 -1.5571 1.4755 1.4755 1.6136 1.6136 6.5770 6.5770 6.9420 6.9420 k = 0.1367 0.5869-0.0000 ( 5430 PWs) bands (ev): -17.8934 -17.8934 -17.8741 -17.8741 -13.7152 -13.7152 -13.6515 -13.6515 -6.4729 -6.4729 -6.3487 -6.3487 -4.5732 -4.5732 -4.5537 -4.5537 -4.2914 -4.2914 -4.2130 -4.2130 -1.8955 -1.8955 -1.8629 -1.8629 -1.6807 -1.6807 -1.5594 -1.5594 1.4831 1.4831 1.6081 1.6081 6.5526 6.5526 6.8744 6.8744 k = 0.1231 0.5869-0.0000 ( 5432 PWs) bands (ev): -17.8925 -17.8925 -17.8752 -17.8752 -13.7124 -13.7124 -13.6551 -13.6551 -6.4677 -6.4677 -6.3561 -6.3561 -4.5761 -4.5761 -4.5585 -4.5585 -4.2786 -4.2786 -4.2071 -4.2071 -1.8940 -1.8940 -1.8636 -1.8636 -1.6736 -1.6736 -1.5620 -1.5620 1.4904 1.4904 1.6025 1.6025 6.5300 6.5300 6.8116 6.8116 k = 0.1094 0.5869-0.0000 ( 5430 PWs) bands (ev): -17.8917 -17.8917 -17.8762 -17.8762 -13.7096 -13.7096 -13.6586 -13.6586 -6.4624 -6.4624 -6.3634 -6.3634 -4.5787 -4.5787 -4.5630 -4.5630 -4.2663 -4.2663 -4.2020 -4.2020 -1.8925 -1.8925 -1.8647 -1.8647 -1.6661 -1.6661 -1.5650 -1.5650 1.4976 1.4976 1.5970 1.5970 6.5096 6.5096 6.7538 6.7538 k = 0.0957 0.5869-0.0000 ( 5431 PWs) bands (ev): -17.8908 -17.8908 -17.8773 -17.8773 -13.7067 -13.7067 -13.6622 -13.6622 -6.4570 -6.4570 -6.3706 -6.3706 -4.5809 -4.5809 -4.5672 -4.5672 -4.2546 -4.2546 -4.1978 -4.1978 -1.8911 -1.8911 -1.8661 -1.8661 -1.6583 -1.6583 -1.5685 -1.5685 1.5047 1.5047 1.5914 1.5914 6.4921 6.4921 6.7010 6.7010 k = 0.0820 0.5869-0.0000 ( 5432 PWs) bands (ev): -17.8900 -17.8900 -17.8784 -17.8784 -13.7038 -13.7038 -13.6657 -13.6657 -6.4516 -6.4516 -6.3777 -6.3777 -4.5827 -4.5827 -4.5709 -4.5709 -4.2437 -4.2437 -4.1945 -4.1945 -1.8896 -1.8896 -1.8678 -1.8678 -1.6504 -1.6504 -1.5724 -1.5724 1.5116 1.5116 1.5857 1.5857 6.4778 6.4778 6.6534 6.6534 k = 0.0684 0.5869-0.0000 ( 5430 PWs) bands (ev): -17.8891 -17.8891 -17.8795 -17.8795 -13.7009 -13.7009 -13.6691 -13.6691 -6.4461 -6.4461 -6.3846 -6.3846 -4.5841 -4.5841 -4.5743 -4.5743 -4.2337 -4.2337 -4.1924 -4.1924 -1.8880 -1.8880 -1.8696 -1.8696 -1.6424 -1.6424 -1.5767 -1.5767 1.5184 1.5184 1.5800 1.5800 6.4670 6.4670 6.6110 6.6110 k = 0.0547 0.5869-0.0000 ( 5430 PWs) bands (ev): -17.8882 -17.8882 -17.8805 -17.8805 -13.6979 -13.6979 -13.6725 -13.6725 -6.4405 -6.4405 -6.3913 -6.3913 -4.5851 -4.5851 -4.5772 -4.5772 -4.2245 -4.2245 -4.1913 -4.1913 -1.8865 -1.8865 -1.8716 -1.8716 -1.6345 -1.6345 -1.5815 -1.5815 1.5251 1.5251 1.5743 1.5743 6.4602 6.4602 6.5738 6.5738 k = 0.0410 0.5869-0.0000 ( 5431 PWs) bands (ev): -17.8873 -17.8873 -17.8815 -17.8815 -13.6949 -13.6949 -13.6759 -13.6759 -6.4348 -6.4348 -6.3979 -6.3979 -4.5856 -4.5856 -4.5798 -4.5798 -4.2164 -4.2164 -4.1914 -4.1914 -1.8848 -1.8848 -1.8736 -1.8736 -1.6267 -1.6267 -1.5867 -1.5867 1.5316 1.5316 1.5684 1.5684 6.4576 6.4576 6.5419 6.5419 k = 0.0273 0.5869-0.0000 ( 5432 PWs) bands (ev): -17.8864 -17.8864 -17.8825 -17.8825 -13.6918 -13.6918 -13.6792 -13.6792 -6.4289 -6.4289 -6.4044 -6.4044 -4.5857 -4.5857 -4.5818 -4.5818 -4.2094 -4.2094 -4.1926 -4.1926 -1.8831 -1.8831 -1.8755 -1.8755 -1.6192 -1.6192 -1.5924 -1.5924 1.5380 1.5380 1.5625 1.5625 6.4594 6.4594 6.5152 6.5152 k = 0.0137 0.5869-0.0000 ( 5421 PWs) bands (ev): -17.8855 -17.8855 -17.8835 -17.8835 -13.6887 -13.6887 -13.6824 -13.6824 -6.4230 -6.4230 -6.4107 -6.4107 -4.5854 -4.5854 -4.5835 -4.5835 -4.2034 -4.2034 -4.1950 -4.1950 -1.8813 -1.8813 -1.8775 -1.8775 -1.6119 -1.6119 -1.5985 -1.5985 1.5443 1.5443 1.5565 1.5565 6.4660 6.4660 6.4938 6.4938 k = 0.0000 0.5869-0.0000 ( 5416 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6856 -13.6856 -13.6856 -13.6856 -6.4170 -6.4170 -6.4168 -6.4168 -4.5847 -4.5847 -4.5847 -4.5847 -4.1987 -4.1987 -4.1986 -4.1986 -1.8794 -1.8794 -1.8794 -1.8794 -1.6050 -1.6050 -1.6050 -1.6050 1.5504 1.5504 1.5505 1.5505 6.4773 6.4773 6.4774 6.4774 k = 0.0000 0.5869-0.0000 ( 5416 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6856 -13.6856 -13.6856 -13.6856 -6.4170 -6.4170 -6.4168 -6.4168 -4.5847 -4.5847 -4.5847 -4.5847 -4.1987 -4.1987 -4.1986 -4.1986 -1.8794 -1.8794 -1.8794 -1.8794 -1.6050 -1.6050 -1.6050 -1.6050 1.5504 1.5504 1.5505 1.5505 6.4773 6.4773 6.4774 6.4774 k = 0.0000 0.5869 0.0137 ( 5420 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6856 -13.6856 -13.6856 -13.6856 -6.4167 -6.4167 -6.4166 -6.4166 -4.5856 -4.5856 -4.5853 -4.5853 -4.1989 -4.1989 -4.1985 -4.1985 -1.8791 -1.8791 -1.8777 -1.8777 -1.6055 -1.6055 -1.6041 -1.6041 1.5493 1.5493 1.5495 1.5495 6.4782 6.4782 6.4782 6.4782 k = 0.0000 0.5869 0.0274 ( 5428 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6856 -13.6856 -13.6856 -13.6856 -6.4159 -6.4159 -6.4157 -6.4157 -4.5880 -4.5880 -4.5874 -4.5874 -4.1994 -4.1994 -4.1986 -4.1986 -1.8768 -1.8768 -1.8738 -1.8738 -1.6056 -1.6056 -1.6027 -1.6027 1.5462 1.5462 1.5464 1.5464 6.4806 6.4806 6.4807 6.4807 k = 0.0000 0.5869 0.0411 ( 5432 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6856 -13.6856 -13.6856 -13.6856 -6.4146 -6.4146 -6.4144 -6.4144 -4.5919 -4.5919 -4.5909 -4.5909 -4.2000 -4.2000 -4.1988 -4.1988 -1.8725 -1.8725 -1.8681 -1.8681 -1.6053 -1.6053 -1.6008 -1.6008 1.5410 1.5410 1.5413 1.5413 6.4846 6.4846 6.4848 6.4848 k = 0.0000 0.5869 0.0548 ( 5434 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6857 -13.6857 -13.6856 -13.6856 -6.4128 -6.4128 -6.4126 -6.4126 -4.5971 -4.5971 -4.5958 -4.5958 -4.2007 -4.2007 -4.1992 -4.1992 -1.8665 -1.8665 -1.8606 -1.8606 -1.6045 -1.6045 -1.5985 -1.5985 1.5340 1.5340 1.5344 1.5344 6.4901 6.4901 6.4903 6.4903 k = 0.0000 0.5869 0.0686 ( 5438 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6857 -13.6857 -13.6856 -13.6856 -6.4106 -6.4106 -6.4104 -6.4104 -4.6034 -4.6034 -4.6019 -4.6019 -4.2016 -4.2016 -4.1998 -4.1998 -1.8592 -1.8592 -1.8516 -1.8516 -1.6032 -1.6032 -1.5957 -1.5957 1.5254 1.5254 1.5259 1.5259 6.4970 6.4970 6.4972 6.4972 k = 0.0000 0.5869 0.0823 ( 5434 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6857 -13.6857 -13.6857 -13.6857 -6.4080 -6.4080 -6.4077 -6.4077 -4.6107 -4.6107 -4.6089 -4.6089 -4.2025 -4.2025 -4.2004 -4.2004 -1.8507 -1.8507 -1.8415 -1.8415 -1.6015 -1.6015 -1.5923 -1.5923 1.5153 1.5153 1.5160 1.5160 6.5052 6.5052 6.5054 6.5054 k = 0.0000 0.5869 0.0960 ( 5434 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6857 -13.6857 -13.6857 -13.6857 -6.4051 -6.4051 -6.4048 -6.4048 -4.6188 -4.6188 -4.6168 -4.6168 -4.2034 -4.2034 -4.2010 -4.2010 -1.8414 -1.8414 -1.8306 -1.8306 -1.5993 -1.5993 -1.5885 -1.5885 1.5042 1.5042 1.5049 1.5049 6.5144 6.5144 6.5146 6.5146 k = 0.0000 0.5869 0.1097 ( 5438 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6857 -13.6857 -13.6857 -13.6857 -6.4020 -6.4020 -6.4017 -6.4017 -4.6274 -4.6274 -4.6252 -4.6252 -4.2043 -4.2043 -4.2017 -4.2017 -1.8318 -1.8318 -1.8193 -1.8193 -1.5966 -1.5966 -1.5841 -1.5841 1.4923 1.4923 1.4931 1.4931 6.5243 6.5243 6.5246 6.5246 k = 0.0000 0.5869 0.1234 ( 5444 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6858 -13.6858 -13.6857 -13.6857 -6.3988 -6.3988 -6.3985 -6.3985 -4.6363 -4.6363 -4.6339 -4.6339 -4.2052 -4.2052 -4.2025 -4.2025 -1.8222 -1.8222 -1.8081 -1.8081 -1.5935 -1.5935 -1.5793 -1.5793 1.4799 1.4799 1.4808 1.4808 6.5349 6.5349 6.5351 6.5351 k = 0.0000 0.5869 0.1371 ( 5448 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6858 -13.6858 -13.6858 -13.6858 -6.3956 -6.3956 -6.3952 -6.3952 -4.6451 -4.6451 -4.6426 -4.6426 -4.2061 -4.2061 -4.2031 -4.2031 -1.8130 -1.8130 -1.7972 -1.7972 -1.5899 -1.5899 -1.5741 -1.5741 1.4675 1.4675 1.4685 1.4685 6.5457 6.5457 6.5459 6.5459 k = 0.0000 0.5869 0.1508 ( 5446 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6858 -13.6858 -13.6858 -13.6858 -6.3924 -6.3924 -6.3921 -6.3921 -4.6537 -4.6537 -4.6511 -4.6511 -4.2068 -4.2068 -4.2038 -4.2038 -1.8043 -1.8043 -1.7871 -1.7871 -1.5860 -1.5860 -1.5687 -1.5687 1.4555 1.4555 1.4565 1.4565 6.5564 6.5564 6.5566 6.5566 k = 0.0000 0.5869 0.1645 ( 5450 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6858 -13.6858 -6.3894 -6.3894 -6.3891 -6.3891 -4.6617 -4.6617 -4.6590 -4.6590 -4.2075 -4.2075 -4.2044 -4.2044 -1.7966 -1.7966 -1.7780 -1.7780 -1.5819 -1.5819 -1.5633 -1.5633 1.4441 1.4441 1.4451 1.4451 6.5668 6.5668 6.5669 6.5669 k = 0.0000 0.5869 0.1782 ( 5448 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6858 -13.6858 -6.3867 -6.3867 -6.3863 -6.3863 -4.6690 -4.6690 -4.6662 -4.6662 -4.2081 -4.2081 -4.2049 -4.2049 -1.7898 -1.7898 -1.7701 -1.7701 -1.5778 -1.5778 -1.5581 -1.5581 1.4337 1.4337 1.4348 1.4348 6.5763 6.5763 6.5765 6.5765 k = 0.0000 0.5869 0.1920 ( 5442 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3844 -6.3844 -6.3840 -6.3840 -4.6752 -4.6752 -4.6724 -4.6724 -4.2086 -4.2086 -4.2053 -4.2053 -1.7843 -1.7843 -1.7636 -1.7636 -1.5740 -1.5740 -1.5533 -1.5533 1.4248 1.4248 1.4259 1.4259 6.5847 6.5847 6.5849 6.5849 k = 0.0000 0.5869 0.2057 ( 5430 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3824 -6.3824 -6.3820 -6.3820 -4.6803 -4.6803 -4.6774 -4.6774 -4.2090 -4.2090 -4.2056 -4.2056 -1.7799 -1.7799 -1.7586 -1.7586 -1.5707 -1.5707 -1.5493 -1.5493 1.4175 1.4175 1.4187 1.4187 6.5917 6.5917 6.5918 6.5918 k = 0.0000 0.5869 0.2194 ( 5424 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3810 -6.3810 -6.3806 -6.3806 -4.6840 -4.6840 -4.6811 -4.6811 -4.2093 -4.2093 -4.2059 -4.2059 -1.7768 -1.7768 -1.7550 -1.7550 -1.5681 -1.5681 -1.5462 -1.5462 1.4121 1.4121 1.4133 1.4133 6.5969 6.5969 6.5970 6.5970 k = 0.0000 0.5869 0.2331 ( 5430 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3801 -6.3801 -6.3797 -6.3797 -4.6863 -4.6863 -4.6834 -4.6834 -4.2095 -4.2095 -4.2060 -4.2060 -1.7749 -1.7749 -1.7528 -1.7528 -1.5665 -1.5665 -1.5443 -1.5443 1.4088 1.4088 1.4100 1.4100 6.6001 6.6001 6.6002 6.6002 k = 0.0000 0.5869 0.2468 ( 5432 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3798 -6.3798 -6.3794 -6.3794 -4.6871 -4.6871 -4.6842 -4.6842 -4.2095 -4.2095 -4.2061 -4.2061 -1.7743 -1.7743 -1.7521 -1.7521 -1.5660 -1.5660 -1.5437 -1.5437 1.4077 1.4077 1.4089 1.4089 6.6012 6.6012 6.6013 6.6013 k = 0.0000 0.5869 0.2468 ( 5432 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3798 -6.3798 -6.3794 -6.3794 -4.6871 -4.6871 -4.6842 -4.6842 -4.2095 -4.2095 -4.2061 -4.2061 -1.7743 -1.7743 -1.7521 -1.7521 -1.5660 -1.5660 -1.5437 -1.5437 1.4077 1.4077 1.4089 1.4089 6.6012 6.6012 6.6013 6.6013 k = 0.0137 0.5869 0.2468 ( 5430 PWs) bands (ev): -17.8846 -17.8846 -17.8844 -17.8844 -13.6859 -13.6859 -13.6859 -13.6859 -6.3798 -6.3798 -6.3794 -6.3794 -4.6868 -4.6868 -4.6839 -4.6839 -4.2102 -4.2102 -4.2067 -4.2067 -1.7742 -1.7742 -1.7520 -1.7520 -1.5663 -1.5663 -1.5440 -1.5440 1.4078 1.4078 1.4089 1.4089 6.6038 6.6038 6.6039 6.6039 k = 0.0273 0.5869 0.2468 ( 5432 PWs) bands (ev): -17.8845 -17.8845 -17.8844 -17.8844 -13.6858 -13.6858 -13.6858 -13.6858 -6.3797 -6.3797 -6.3793 -6.3793 -4.6859 -4.6859 -4.6830 -4.6830 -4.2120 -4.2120 -4.2086 -4.2086 -1.7740 -1.7740 -1.7518 -1.7518 -1.5673 -1.5673 -1.5450 -1.5450 1.4079 1.4079 1.4091 1.4091 6.6116 6.6116 6.6116 6.6116 k = 0.0410 0.5869 0.2468 ( 5430 PWs) bands (ev): -17.8845 -17.8845 -17.8843 -17.8843 -13.6857 -13.6857 -13.6857 -13.6857 -6.3795 -6.3795 -6.3791 -6.3791 -4.6843 -4.6843 -4.6814 -4.6814 -4.2151 -4.2151 -4.2116 -4.2116 -1.7736 -1.7736 -1.7514 -1.7514 -1.5689 -1.5689 -1.5466 -1.5466 1.4082 1.4082 1.4094 1.4094 6.6245 6.6245 6.6245 6.6245 k = 0.0547 0.5869 0.2468 ( 5440 PWs) bands (ev): -17.8844 -17.8844 -17.8843 -17.8843 -13.6856 -13.6856 -13.6855 -13.6855 -6.3793 -6.3793 -6.3789 -6.3789 -4.6822 -4.6822 -4.6793 -4.6793 -4.2194 -4.2194 -4.2159 -4.2159 -1.7731 -1.7731 -1.7509 -1.7509 -1.5711 -1.5711 -1.5489 -1.5489 1.4085 1.4085 1.4097 1.4097 6.6424 6.6424 6.6425 6.6425 k = 0.0684 0.5869 0.2468 ( 5436 PWs) bands (ev): -17.8844 -17.8844 -17.8842 -17.8842 -13.6854 -13.6854 -13.6853 -13.6853 -6.3790 -6.3790 -6.3786 -6.3786 -4.6795 -4.6795 -4.6766 -4.6766 -4.2247 -4.2247 -4.2213 -4.2213 -1.7725 -1.7725 -1.7503 -1.7503 -1.5740 -1.5740 -1.5517 -1.5517 1.4090 1.4090 1.4102 1.4102 6.6653 6.6653 6.6654 6.6654 k = 0.0820 0.5869 0.2468 ( 5438 PWs) bands (ev): -17.8843 -17.8843 -17.8841 -17.8841 -13.6851 -13.6851 -13.6851 -13.6851 -6.3787 -6.3787 -6.3783 -6.3783 -4.6762 -4.6762 -4.6733 -4.6733 -4.2312 -4.2312 -4.2278 -4.2278 -1.7717 -1.7717 -1.7496 -1.7496 -1.5774 -1.5774 -1.5551 -1.5551 1.4096 1.4096 1.4107 1.4107 6.6930 6.6930 6.6930 6.6930 k = 0.0957 0.5869 0.2468 ( 5446 PWs) bands (ev): -17.8842 -17.8842 -17.8840 -17.8840 -13.6848 -13.6848 -13.6848 -13.6848 -6.3782 -6.3782 -6.3779 -6.3779 -4.6723 -4.6723 -4.6694 -4.6694 -4.2387 -4.2387 -4.2353 -4.2353 -1.7708 -1.7708 -1.7487 -1.7487 -1.5813 -1.5813 -1.5591 -1.5591 1.4102 1.4102 1.4113 1.4113 6.7252 6.7252 6.7252 6.7252 k = 0.1094 0.5869 0.2468 ( 5450 PWs) bands (ev): -17.8841 -17.8841 -17.8839 -17.8839 -13.6845 -13.6845 -13.6845 -13.6845 -6.3778 -6.3778 -6.3774 -6.3774 -4.6678 -4.6678 -4.6650 -4.6650 -4.2472 -4.2472 -4.2438 -4.2438 -1.7699 -1.7699 -1.7478 -1.7478 -1.5858 -1.5858 -1.5637 -1.5637 1.4110 1.4110 1.4121 1.4121 6.7617 6.7617 6.7617 6.7617 k = 0.1231 0.5869 0.2468 ( 5450 PWs) bands (ev): -17.8840 -17.8840 -17.8838 -17.8838 -13.6841 -13.6841 -13.6841 -13.6841 -6.3772 -6.3772 -6.3769 -6.3769 -4.6628 -4.6628 -4.6600 -4.6600 -4.2565 -4.2565 -4.2531 -4.2531 -1.7688 -1.7688 -1.7469 -1.7469 -1.5906 -1.5906 -1.5686 -1.5686 1.4118 1.4118 1.4129 1.4129 6.8022 6.8022 6.8022 6.8022 k = 0.1367 0.5869 0.2468 ( 5454 PWs) bands (ev): -17.8838 -17.8838 -17.8836 -17.8836 -13.6838 -13.6838 -13.6837 -13.6837 -6.3767 -6.3767 -6.3763 -6.3763 -4.6573 -4.6573 -4.6545 -4.6545 -4.2665 -4.2665 -4.2632 -4.2632 -1.7677 -1.7677 -1.7459 -1.7459 -1.5959 -1.5959 -1.5741 -1.5741 1.4128 1.4128 1.4137 1.4137 6.8463 6.8463 6.8463 6.8463 k = 0.1504 0.5869 0.2468 ( 5446 PWs) bands (ev): -17.8837 -17.8837 -17.8835 -17.8835 -13.6833 -13.6833 -13.6833 -13.6833 -6.3760 -6.3760 -6.3757 -6.3757 -4.6512 -4.6512 -4.6484 -4.6484 -4.2772 -4.2772 -4.2740 -4.2740 -1.7665 -1.7665 -1.7449 -1.7449 -1.6015 -1.6015 -1.5798 -1.5798 1.4138 1.4138 1.4147 1.4147 6.8935 6.8935 6.8936 6.8936 k = 0.1641 0.5869 0.2468 ( 5450 PWs) bands (ev): -17.8836 -17.8836 -17.8834 -17.8834 -13.6829 -13.6829 -13.6829 -13.6829 -6.3754 -6.3754 -6.3751 -6.3751 -4.6447 -4.6447 -4.6419 -4.6419 -4.2884 -4.2884 -4.2852 -4.2852 -1.7653 -1.7653 -1.7440 -1.7440 -1.6073 -1.6073 -1.5860 -1.5860 1.4148 1.4148 1.4157 1.4157 6.9434 6.9434 6.9434 6.9434 k = 0.1778 0.5869 0.2468 ( 5442 PWs) bands (ev): -17.8835 -17.8835 -17.8833 -17.8833 -13.6824 -13.6824 -13.6824 -13.6824 -6.3747 -6.3747 -6.3744 -6.3744 -4.6377 -4.6377 -4.6350 -4.6350 -4.3001 -4.3001 -4.2970 -4.2970 -1.7641 -1.7641 -1.7433 -1.7433 -1.6133 -1.6133 -1.5923 -1.5923 1.4159 1.4159 1.4168 1.4168 6.9951 6.9951 6.9952 6.9952 k = 0.1914 0.5869 0.2468 ( 5444 PWs) bands (ev): -17.8834 -17.8834 -17.8832 -17.8832 -13.6820 -13.6820 -13.6819 -13.6819 -6.3740 -6.3740 -6.3737 -6.3737 -4.6303 -4.6303 -4.6276 -4.6276 -4.3120 -4.3120 -4.3090 -4.3090 -1.7629 -1.7629 -1.7426 -1.7426 -1.6193 -1.6193 -1.5989 -1.5989 1.4171 1.4171 1.4179 1.4179 7.0480 7.0480 7.0480 7.0480 k = 0.2051 0.5869 0.2468 ( 5448 PWs) bands (ev): -17.8833 -17.8833 -17.8831 -17.8831 -13.6815 -13.6815 -13.6814 -13.6814 -6.3732 -6.3732 -6.3729 -6.3729 -4.6225 -4.6225 -4.6199 -4.6199 -4.3242 -4.3242 -4.3212 -4.3212 -1.7618 -1.7618 -1.7422 -1.7422 -1.6252 -1.6252 -1.6056 -1.6056 1.4183 1.4183 1.4191 1.4191 7.1009 7.1009 7.1009 7.1009 k = 0.2188 0.5869 0.2468 ( 5444 PWs) bands (ev): -17.8833 -17.8833 -17.8831 -17.8831 -13.6810 -13.6810 -13.6809 -13.6809 -6.3724 -6.3724 -6.3722 -6.3722 -4.6143 -4.6143 -4.6118 -4.6118 -4.3363 -4.3363 -4.3335 -4.3335 -1.7608 -1.7608 -1.7421 -1.7421 -1.6310 -1.6310 -1.6123 -1.6123 1.4196 1.4196 1.4203 1.4203 7.1529 7.1529 7.1529 7.1529 k = 0.2324 0.5869 0.2468 ( 5438 PWs) bands (ev): -17.8832 -17.8832 -17.8830 -17.8830 -13.6805 -13.6805 -13.6804 -13.6804 -6.3716 -6.3716 -6.3714 -6.3714 -4.6059 -4.6059 -4.6035 -4.6035 -4.3483 -4.3483 -4.3456 -4.3456 -1.7598 -1.7598 -1.7424 -1.7424 -1.6365 -1.6365 -1.6190 -1.6190 1.4209 1.4209 1.4215 1.4215 7.2025 7.2025 7.2026 7.2026 k = 0.2461 0.5869 0.2468 ( 5446 PWs) bands (ev): -17.8832 -17.8832 -17.8830 -17.8830 -13.6800 -13.6800 -13.6799 -13.6799 -6.3709 -6.3709 -6.3706 -6.3706 -4.5972 -4.5972 -4.5949 -4.5949 -4.3601 -4.3601 -4.3575 -4.3575 -1.7590 -1.7590 -1.7431 -1.7431 -1.6415 -1.6415 -1.6255 -1.6255 1.4222 1.4222 1.4227 1.4227 7.2484 7.2484 7.2485 7.2485 k = 0.2598 0.5869 0.2468 ( 5446 PWs) bands (ev): -17.8833 -17.8833 -17.8831 -17.8831 -13.6795 -13.6795 -13.6794 -13.6794 -6.3701 -6.3701 -6.3699 -6.3699 -4.5884 -4.5884 -4.5863 -4.5863 -4.3713 -4.3713 -4.3690 -4.3690 -1.7584 -1.7584 -1.7444 -1.7444 -1.6460 -1.6460 -1.6319 -1.6319 1.4236 1.4236 1.4240 1.4240 7.2892 7.2892 7.2894 7.2894 k = 0.2735 0.5869 0.2468 ( 5442 PWs) bands (ev): -17.8833 -17.8833 -17.8831 -17.8831 -13.6790 -13.6790 -13.6790 -13.6790 -6.3693 -6.3693 -6.3691 -6.3691 -4.5795 -4.5795 -4.5776 -4.5776 -4.3820 -4.3820 -4.3800 -4.3800 -1.7580 -1.7580 -1.7462 -1.7462 -1.6498 -1.6498 -1.6379 -1.6379 1.4249 1.4249 1.4253 1.4253 7.3235 7.3235 7.3237 7.3237 k = 0.2871 0.5869 0.2468 ( 5442 PWs) bands (ev): -17.8834 -17.8834 -17.8832 -17.8832 -13.6785 -13.6785 -13.6785 -13.6785 -6.3685 -6.3685 -6.3683 -6.3683 -4.5706 -4.5706 -4.5691 -4.5691 -4.3918 -4.3918 -4.3901 -4.3901 -1.7579 -1.7579 -1.7487 -1.7487 -1.6528 -1.6528 -1.6436 -1.6436 1.4263 1.4263 1.4266 1.4266 7.3504 7.3504 7.3506 7.3506 k = 0.3008 0.5869 0.2468 ( 5446 PWs) bands (ev): -17.8836 -17.8836 -17.8834 -17.8834 -13.6781 -13.6781 -13.6780 -13.6780 -6.3677 -6.3677 -6.3676 -6.3676 -4.5620 -4.5620 -4.5609 -4.5609 -4.4004 -4.4004 -4.3992 -4.3992 -1.7580 -1.7580 -1.7517 -1.7517 -1.6551 -1.6551 -1.6488 -1.6488 1.4276 1.4276 1.4278 1.4278 7.3691 7.3691 7.3693 7.3693 k = 0.3145 0.5869 0.2468 ( 5452 PWs) bands (ev): -17.8838 -17.8838 -17.8836 -17.8836 -13.6777 -13.6777 -13.6776 -13.6776 -6.3670 -6.3670 -6.3668 -6.3668 -4.5539 -4.5539 -4.5532 -4.5532 -4.4077 -4.4077 -4.4070 -4.4070 -1.7585 -1.7585 -1.7553 -1.7553 -1.6567 -1.6567 -1.6535 -1.6535 1.4289 1.4289 1.4291 1.4291 7.3798 7.3798 7.3799 7.3799 k = 0.3282 0.5869 0.2468 ( 5464 PWs) bands (ev): -17.8841 -17.8841 -17.8839 -17.8839 -13.6773 -13.6773 -13.6772 -13.6772 -6.3663 -6.3663 -6.3661 -6.3661 -4.5464 -4.5464 -4.5464 -4.5464 -4.4133 -4.4133 -4.4132 -4.4132 -1.7592 -1.7592 -1.7592 -1.7592 -1.6576 -1.6576 -1.6576 -1.6576 1.4302 1.4302 1.4304 1.4304 7.3827 7.3827 7.3827 7.3827 k = 0.3282 0.5869 0.2468 ( 5464 PWs) bands (ev): -17.8841 -17.8841 -17.8839 -17.8839 -13.6773 -13.6773 -13.6772 -13.6772 -6.3663 -6.3663 -6.3661 -6.3661 -4.5464 -4.5464 -4.5464 -4.5464 -4.4133 -4.4133 -4.4132 -4.4132 -1.7592 -1.7592 -1.7592 -1.7592 -1.6576 -1.6576 -1.6576 -1.6576 1.4302 1.4302 1.4304 1.4304 7.3827 7.3827 7.3827 7.3827 k = 0.3213 0.5747 0.2468 ( 5440 PWs) bands (ev): -17.8835 -17.8835 -17.8833 -17.8833 -13.6781 -13.6781 -13.6780 -13.6780 -6.3677 -6.3677 -6.3676 -6.3676 -4.5603 -4.5603 -4.5603 -4.5603 -4.4024 -4.4024 -4.4024 -4.4024 -1.7539 -1.7539 -1.7539 -1.7539 -1.6531 -1.6531 -1.6531 -1.6531 1.4276 1.4276 1.4277 1.4277 7.3849 7.3849 7.3849 7.3849 k = 0.3145 0.5624 0.2468 ( 5444 PWs) bands (ev): -17.8830 -17.8830 -17.8829 -17.8829 -13.6789 -13.6789 -13.6788 -13.6788 -6.3691 -6.3691 -6.3689 -6.3689 -4.5736 -4.5736 -4.5736 -4.5736 -4.3909 -4.3909 -4.3908 -4.3908 -1.7486 -1.7486 -1.7486 -1.7486 -1.6487 -1.6487 -1.6487 -1.6487 1.4249 1.4249 1.4251 1.4251 7.3884 7.3884 7.3884 7.3884 k = 0.3076 0.5502 0.2468 ( 5436 PWs) bands (ev): -17.8827 -17.8827 -17.8825 -17.8825 -13.6796 -13.6796 -13.6796 -13.6796 -6.3704 -6.3704 -6.3703 -6.3703 -4.5860 -4.5860 -4.5859 -4.5859 -4.3788 -4.3788 -4.3788 -4.3788 -1.7433 -1.7433 -1.7433 -1.7433 -1.6445 -1.6445 -1.6445 -1.6445 1.4224 1.4224 1.4225 1.4225 7.3933 7.3933 7.3933 7.3933 k = 0.3008 0.5380 0.2468 ( 5434 PWs) bands (ev): -17.8824 -17.8824 -17.8823 -17.8823 -13.6804 -13.6804 -13.6804 -13.6804 -6.3717 -6.3717 -6.3716 -6.3716 -4.5971 -4.5971 -4.5971 -4.5971 -4.3665 -4.3665 -4.3665 -4.3665 -1.7381 -1.7381 -1.7380 -1.7380 -1.6404 -1.6404 -1.6404 -1.6404 1.4199 1.4199 1.4201 1.4201 7.3997 7.3997 7.3997 7.3997 k = 0.2940 0.5258 0.2468 ( 5434 PWs) bands (ev): -17.8823 -17.8823 -17.8821 -17.8821 -13.6812 -13.6812 -13.6812 -13.6812 -6.3729 -6.3729 -6.3728 -6.3728 -4.6069 -4.6069 -4.6069 -4.6069 -4.3541 -4.3541 -4.3540 -4.3540 -1.7328 -1.7328 -1.7328 -1.7328 -1.6364 -1.6364 -1.6364 -1.6364 1.4176 1.4176 1.4177 1.4177 7.4077 7.4077 7.4078 7.4078 k = 0.2871 0.5135 0.2468 ( 5442 PWs) bands (ev): -17.8823 -17.8823 -17.8821 -17.8821 -13.6820 -13.6820 -13.6819 -13.6819 -6.3741 -6.3741 -6.3739 -6.3739 -4.6152 -4.6152 -4.6152 -4.6152 -4.3416 -4.3416 -4.3415 -4.3415 -1.7277 -1.7277 -1.7277 -1.7277 -1.6326 -1.6326 -1.6325 -1.6325 1.4154 1.4154 1.4156 1.4156 7.4175 7.4175 7.4175 7.4175 k = 0.2803 0.5013 0.2468 ( 5442 PWs) bands (ev): -17.8824 -17.8824 -17.8823 -17.8823 -13.6827 -13.6827 -13.6827 -13.6827 -6.3752 -6.3752 -6.3751 -6.3751 -4.6219 -4.6219 -4.6219 -4.6219 -4.3291 -4.3291 -4.3290 -4.3290 -1.7227 -1.7227 -1.7227 -1.7227 -1.6288 -1.6288 -1.6288 -1.6288 1.4135 1.4135 1.4136 1.4136 7.4290 7.4290 7.4290 7.4290 k = 0.2735 0.4891 0.2468 ( 5442 PWs) bands (ev): -17.8827 -17.8827 -17.8825 -17.8825 -13.6835 -13.6835 -13.6834 -13.6834 -6.3763 -6.3763 -6.3761 -6.3761 -4.6271 -4.6271 -4.6270 -4.6270 -4.3166 -4.3166 -4.3165 -4.3165 -1.7178 -1.7178 -1.7177 -1.7177 -1.6251 -1.6251 -1.6251 -1.6251 1.4117 1.4117 1.4119 1.4119 7.4423 7.4423 7.4423 7.4423 k = 0.2666 0.4769 0.2468 ( 5446 PWs) bands (ev): -17.8831 -17.8831 -17.8829 -17.8829 -13.6842 -13.6842 -13.6842 -13.6842 -6.3773 -6.3773 -6.3771 -6.3771 -4.6305 -4.6305 -4.6305 -4.6305 -4.3042 -4.3042 -4.3042 -4.3042 -1.7130 -1.7130 -1.7130 -1.7130 -1.6215 -1.6215 -1.6215 -1.6215 1.4103 1.4103 1.4104 1.4104 7.4320 7.4320 7.4321 7.4321 k = 0.2598 0.4646 0.2468 ( 5448 PWs) bands (ev): -17.8836 -17.8836 -17.8834 -17.8834 -13.6849 -13.6849 -13.6849 -13.6849 -6.3782 -6.3782 -6.3781 -6.3781 -4.6322 -4.6322 -4.6322 -4.6322 -4.2920 -4.2920 -4.2919 -4.2919 -1.7085 -1.7085 -1.7085 -1.7085 -1.6180 -1.6180 -1.6180 -1.6180 1.4091 1.4091 1.4092 1.4092 7.3364 7.3364 7.3365 7.3365 k = 0.2530 0.4524 0.2468 ( 5446 PWs) bands (ev): -17.8843 -17.8843 -17.8841 -17.8841 -13.6856 -13.6856 -13.6856 -13.6856 -6.3791 -6.3791 -6.3790 -6.3790 -4.6322 -4.6322 -4.6321 -4.6321 -4.2800 -4.2800 -4.2799 -4.2799 -1.7042 -1.7042 -1.7042 -1.7042 -1.6144 -1.6144 -1.6144 -1.6144 1.4081 1.4081 1.4083 1.4083 7.2399 7.2399 7.2399 7.2399 k = 0.2461 0.4402 0.2468 ( 5450 PWs) bands (ev): -17.8851 -17.8851 -17.8849 -17.8849 -13.6863 -13.6863 -13.6862 -13.6862 -6.3800 -6.3800 -6.3798 -6.3798 -4.6304 -4.6304 -4.6303 -4.6303 -4.2681 -4.2681 -4.2681 -4.2681 -1.7002 -1.7002 -1.7001 -1.7001 -1.6109 -1.6109 -1.6109 -1.6109 1.4075 1.4075 1.4077 1.4077 7.1432 7.1432 7.1432 7.1432 k = 0.2393 0.4279 0.2468 ( 5442 PWs) bands (ev): -17.8860 -17.8860 -17.8858 -17.8858 -13.6869 -13.6869 -13.6869 -13.6869 -6.3808 -6.3808 -6.3806 -6.3806 -4.6268 -4.6268 -4.6268 -4.6268 -4.2566 -4.2566 -4.2565 -4.2565 -1.6965 -1.6965 -1.6964 -1.6964 -1.6073 -1.6073 -1.6073 -1.6073 1.4071 1.4071 1.4073 1.4073 7.0466 7.0466 7.0466 7.0466 k = 0.2324 0.4157 0.2468 ( 5452 PWs) bands (ev): -17.8871 -17.8871 -17.8869 -17.8869 -13.6875 -13.6875 -13.6875 -13.6875 -6.3815 -6.3815 -6.3813 -6.3813 -4.6215 -4.6215 -4.6214 -4.6214 -4.2452 -4.2452 -4.2452 -4.2452 -1.6931 -1.6931 -1.6931 -1.6931 -1.6037 -1.6037 -1.6036 -1.6036 1.4071 1.4071 1.4072 1.4072 6.9505 6.9505 6.9506 6.9506 k = 0.2256 0.4035 0.2468 ( 5436 PWs) bands (ev): -17.8882 -17.8882 -17.8881 -17.8881 -13.6881 -13.6881 -13.6881 -13.6881 -6.3821 -6.3821 -6.3820 -6.3820 -4.6144 -4.6144 -4.6144 -4.6144 -4.2342 -4.2342 -4.2341 -4.2341 -1.6901 -1.6901 -1.6901 -1.6901 -1.5999 -1.5999 -1.5999 -1.5999 1.4072 1.4072 1.4074 1.4074 6.8552 6.8552 6.8552 6.8552 k = 0.2188 0.3913 0.2468 ( 5436 PWs) bands (ev): -17.8896 -17.8896 -17.8894 -17.8894 -13.6887 -13.6887 -13.6887 -13.6887 -6.3827 -6.3827 -6.3825 -6.3825 -4.6057 -4.6057 -4.6056 -4.6056 -4.2235 -4.2235 -4.2234 -4.2234 -1.6876 -1.6876 -1.6876 -1.6876 -1.5961 -1.5961 -1.5961 -1.5961 1.4076 1.4076 1.4078 1.4078 6.7608 6.7608 6.7608 6.7608 k = 0.2119 0.3790 0.2468 ( 5424 PWs) bands (ev): -17.8910 -17.8910 -17.8908 -17.8908 -13.6893 -13.6893 -13.6893 -13.6893 -6.3831 -6.3831 -6.3830 -6.3830 -4.5953 -4.5953 -4.5952 -4.5952 -4.2131 -4.2131 -4.2130 -4.2130 -1.6855 -1.6855 -1.6855 -1.6855 -1.5921 -1.5921 -1.5921 -1.5921 1.4083 1.4083 1.4084 1.4084 6.6676 6.6676 6.6677 6.6677 k = 0.2051 0.3668 0.2468 ( 5428 PWs) bands (ev): -17.8925 -17.8925 -17.8923 -17.8923 -13.6898 -13.6898 -13.6898 -13.6898 -6.3835 -6.3835 -6.3834 -6.3834 -4.5833 -4.5833 -4.5832 -4.5832 -4.2031 -4.2031 -4.2030 -4.2030 -1.6839 -1.6839 -1.6839 -1.6839 -1.5880 -1.5880 -1.5880 -1.5880 1.4090 1.4090 1.4092 1.4092 6.5758 6.5758 6.5759 6.5759 k = 0.1983 0.3546 0.2468 ( 5410 PWs) bands (ev): -17.8941 -17.8941 -17.8940 -17.8940 -13.6903 -13.6903 -13.6903 -13.6903 -6.3838 -6.3838 -6.3837 -6.3837 -4.5697 -4.5697 -4.5697 -4.5697 -4.1934 -4.1934 -4.1933 -4.1933 -1.6827 -1.6827 -1.6827 -1.6827 -1.5837 -1.5837 -1.5837 -1.5837 1.4100 1.4100 1.4101 1.4101 6.4856 6.4856 6.4856 6.4856 k = 0.1914 0.3424 0.2468 ( 5410 PWs) bands (ev): -17.8959 -17.8959 -17.8957 -17.8957 -13.6908 -13.6908 -13.6908 -13.6908 -6.3840 -6.3840 -6.3839 -6.3839 -4.5548 -4.5548 -4.5547 -4.5547 -4.1841 -4.1841 -4.1840 -4.1840 -1.6821 -1.6821 -1.6820 -1.6820 -1.5793 -1.5793 -1.5793 -1.5793 1.4110 1.4110 1.4112 1.4112 6.3972 6.3972 6.3972 6.3972 k = 0.1846 0.3301 0.2468 ( 5394 PWs) bands (ev): -17.8977 -17.8977 -17.8975 -17.8975 -13.6913 -13.6913 -13.6913 -13.6913 -6.3841 -6.3841 -6.3840 -6.3840 -4.5384 -4.5384 -4.5384 -4.5384 -4.1752 -4.1752 -4.1751 -4.1751 -1.6819 -1.6819 -1.6819 -1.6819 -1.5749 -1.5749 -1.5749 -1.5749 1.4121 1.4121 1.4123 1.4123 6.3106 6.3106 6.3107 6.3107 k = 0.1778 0.3179 0.2468 ( 5402 PWs) bands (ev): -17.8996 -17.8996 -17.8994 -17.8994 -13.6917 -13.6917 -13.6917 -13.6917 -6.3841 -6.3841 -6.3840 -6.3840 -4.5208 -4.5208 -4.5208 -4.5208 -4.1667 -4.1667 -4.1666 -4.1666 -1.6822 -1.6822 -1.6821 -1.6821 -1.5703 -1.5703 -1.5703 -1.5703 1.4132 1.4132 1.4134 1.4134 6.2262 6.2262 6.2262 6.2262 k = 0.1709 0.3057 0.2468 ( 5406 PWs) bands (ev): -17.9015 -17.9015 -17.9013 -17.9013 -13.6922 -13.6922 -13.6921 -13.6921 -6.3840 -6.3840 -6.3839 -6.3839 -4.5020 -4.5020 -4.5020 -4.5020 -4.1585 -4.1585 -4.1584 -4.1584 -1.6829 -1.6829 -1.6829 -1.6829 -1.5656 -1.5656 -1.5656 -1.5656 1.4143 1.4143 1.4144 1.4144 6.1440 6.1440 6.1441 6.1441 k = 0.1641 0.2935 0.2468 ( 5406 PWs) bands (ev): -17.9035 -17.9035 -17.9034 -17.9034 -13.6926 -13.6926 -13.6925 -13.6925 -6.3838 -6.3838 -6.3837 -6.3837 -4.4821 -4.4821 -4.4821 -4.4821 -4.1507 -4.1507 -4.1507 -4.1507 -1.6841 -1.6841 -1.6841 -1.6841 -1.5609 -1.5609 -1.5609 -1.5609 1.4153 1.4153 1.4154 1.4154 6.0643 6.0643 6.0643 6.0643 k = 0.1572 0.2812 0.2468 ( 5406 PWs) bands (ev): -17.9056 -17.9056 -17.9054 -17.9054 -13.6930 -13.6930 -13.6929 -13.6929 -6.3835 -6.3835 -6.3834 -6.3834 -4.4613 -4.4613 -4.4613 -4.4613 -4.1434 -4.1434 -4.1433 -4.1433 -1.6857 -1.6857 -1.6857 -1.6857 -1.5562 -1.5562 -1.5561 -1.5561 1.4161 1.4161 1.4163 1.4163 5.9871 5.9871 5.9871 5.9871 k = 0.1504 0.2690 0.2468 ( 5412 PWs) bands (ev): -17.9077 -17.9077 -17.9075 -17.9075 -13.6933 -13.6933 -13.6933 -13.6933 -6.3831 -6.3831 -6.3829 -6.3829 -4.4397 -4.4397 -4.4397 -4.4397 -4.1363 -4.1363 -4.1362 -4.1362 -1.6878 -1.6878 -1.6877 -1.6877 -1.5514 -1.5514 -1.5514 -1.5514 1.4169 1.4169 1.4170 1.4170 5.9126 5.9126 5.9127 5.9127 k = 0.1436 0.2568 0.2468 ( 5400 PWs) bands (ev): -17.9098 -17.9098 -17.9096 -17.9096 -13.6937 -13.6937 -13.6936 -13.6936 -6.3826 -6.3826 -6.3824 -6.3824 -4.4175 -4.4175 -4.4174 -4.4174 -4.1297 -4.1297 -4.1296 -4.1296 -1.6902 -1.6902 -1.6901 -1.6901 -1.5467 -1.5467 -1.5467 -1.5467 1.4174 1.4174 1.4176 1.4176 5.8410 5.8410 5.8410 5.8410 k = 0.1367 0.2445 0.2468 ( 5396 PWs) bands (ev): -17.9119 -17.9119 -17.9117 -17.9117 -13.6940 -13.6940 -13.6940 -13.6940 -6.3820 -6.3820 -6.3818 -6.3818 -4.3947 -4.3947 -4.3946 -4.3946 -4.1233 -4.1233 -4.1232 -4.1232 -1.6929 -1.6929 -1.6929 -1.6929 -1.5420 -1.5420 -1.5420 -1.5420 1.4177 1.4177 1.4179 1.4179 5.7723 5.7723 5.7723 5.7723 k = 0.1299 0.2323 0.2468 ( 5404 PWs) bands (ev): -17.9140 -17.9140 -17.9138 -17.9138 -13.6943 -13.6943 -13.6943 -13.6943 -6.3813 -6.3813 -6.3811 -6.3811 -4.3715 -4.3715 -4.3715 -4.3715 -4.1173 -4.1173 -4.1172 -4.1172 -1.6960 -1.6960 -1.6960 -1.6960 -1.5375 -1.5375 -1.5375 -1.5375 1.4177 1.4177 1.4179 1.4179 5.7066 5.7066 5.7067 5.7067 k = 0.1231 0.2201 0.2468 ( 5404 PWs) bands (ev): -17.9161 -17.9161 -17.9159 -17.9159 -13.6946 -13.6946 -13.6946 -13.6946 -6.3805 -6.3805 -6.3804 -6.3804 -4.3481 -4.3481 -4.3481 -4.3481 -4.1116 -4.1116 -4.1115 -4.1115 -1.6994 -1.6994 -1.6994 -1.6994 -1.5330 -1.5330 -1.5330 -1.5330 1.4175 1.4175 1.4177 1.4177 5.6442 5.6442 5.6442 5.6442 k = 0.1162 0.2079 0.2468 ( 5388 PWs) bands (ev): -17.9182 -17.9182 -17.9180 -17.9180 -13.6949 -13.6949 -13.6948 -13.6948 -6.3797 -6.3797 -6.3795 -6.3795 -4.3248 -4.3248 -4.3248 -4.3248 -4.1062 -4.1062 -4.1061 -4.1061 -1.7031 -1.7031 -1.7030 -1.7030 -1.5286 -1.5286 -1.5286 -1.5286 1.4171 1.4171 1.4173 1.4173 5.5849 5.5849 5.5849 5.5849 k = 0.1094 0.1956 0.2468 ( 5376 PWs) bands (ev): -17.9202 -17.9202 -17.9200 -17.9200 -13.6951 -13.6951 -13.6951 -13.6951 -6.3788 -6.3788 -6.3786 -6.3786 -4.3016 -4.3016 -4.3015 -4.3015 -4.1010 -4.1010 -4.1009 -4.1009 -1.7070 -1.7070 -1.7069 -1.7069 -1.5244 -1.5244 -1.5244 -1.5244 1.4164 1.4164 1.4165 1.4165 5.5290 5.5290 5.5290 5.5290 k = 0.1025 0.1834 0.2468 ( 5384 PWs) bands (ev): -17.9222 -17.9222 -17.9220 -17.9220 -13.6954 -13.6954 -13.6953 -13.6953 -6.3779 -6.3779 -6.3777 -6.3777 -4.2787 -4.2787 -4.2787 -4.2787 -4.0960 -4.0960 -4.0959 -4.0959 -1.7110 -1.7110 -1.7110 -1.7110 -1.5203 -1.5203 -1.5203 -1.5203 1.4154 1.4154 1.4155 1.4155 5.4765 5.4765 5.4765 5.4765 k = 0.0957 0.1712 0.2468 ( 5376 PWs) bands (ev): -17.9241 -17.9241 -17.9239 -17.9239 -13.6956 -13.6956 -13.6956 -13.6956 -6.3769 -6.3769 -6.3768 -6.3768 -4.2565 -4.2565 -4.2565 -4.2565 -4.0911 -4.0911 -4.0911 -4.0911 -1.7153 -1.7153 -1.7152 -1.7152 -1.5165 -1.5165 -1.5165 -1.5165 1.4141 1.4141 1.4143 1.4143 5.4274 5.4274 5.4274 5.4274 k = 0.0889 0.1590 0.2468 ( 5372 PWs) bands (ev): -17.9259 -17.9259 -17.9257 -17.9257 -13.6958 -13.6958 -13.6958 -13.6958 -6.3759 -6.3759 -6.3758 -6.3758 -4.2350 -4.2350 -4.2350 -4.2350 -4.0864 -4.0864 -4.0863 -4.0863 -1.7196 -1.7196 -1.7196 -1.7196 -1.5128 -1.5128 -1.5128 -1.5128 1.4127 1.4127 1.4129 1.4129 5.3817 5.3817 5.3817 5.3817 k = 0.0820 0.1467 0.2468 ( 5372 PWs) bands (ev): -17.9276 -17.9276 -17.9274 -17.9274 -13.6960 -13.6960 -13.6960 -13.6960 -6.3750 -6.3750 -6.3748 -6.3748 -4.2146 -4.2146 -4.2146 -4.2146 -4.0816 -4.0816 -4.0815 -4.0815 -1.7240 -1.7240 -1.7240 -1.7240 -1.5093 -1.5093 -1.5093 -1.5093 1.4111 1.4111 1.4113 1.4113 5.3395 5.3395 5.3396 5.3396 k = 0.0752 0.1345 0.2468 ( 5376 PWs) bands (ev): -17.9293 -17.9293 -17.9291 -17.9291 -13.6962 -13.6962 -13.6961 -13.6961 -6.3740 -6.3740 -6.3738 -6.3738 -4.1956 -4.1956 -4.1956 -4.1956 -4.0767 -4.0767 -4.0766 -4.0766 -1.7284 -1.7284 -1.7283 -1.7283 -1.5061 -1.5061 -1.5061 -1.5061 1.4093 1.4093 1.4095 1.4095 5.3008 5.3008 5.3009 5.3009 k = 0.0684 0.1223 0.2468 ( 5376 PWs) bands (ev): -17.9308 -17.9308 -17.9306 -17.9306 -13.6963 -13.6963 -13.6963 -13.6963 -6.3731 -6.3731 -6.3729 -6.3729 -4.1781 -4.1781 -4.1781 -4.1781 -4.0716 -4.0716 -4.0715 -4.0715 -1.7327 -1.7327 -1.7326 -1.7326 -1.5031 -1.5031 -1.5031 -1.5031 1.4075 1.4075 1.4077 1.4077 5.2656 5.2656 5.2657 5.2657 k = 0.0615 0.1100 0.2468 ( 5378 PWs) bands (ev): -17.9322 -17.9322 -17.9320 -17.9320 -13.6965 -13.6965 -13.6965 -13.6965 -6.3722 -6.3722 -6.3720 -6.3720 -4.1625 -4.1625 -4.1625 -4.1625 -4.0662 -4.0662 -4.0661 -4.0661 -1.7368 -1.7368 -1.7368 -1.7368 -1.5003 -1.5003 -1.5003 -1.5003 1.4056 1.4056 1.4058 1.4058 5.2339 5.2339 5.2339 5.2339 k = 0.0547 0.0978 0.2468 ( 5390 PWs) bands (ev): -17.9335 -17.9335 -17.9333 -17.9333 -13.6966 -13.6966 -13.6966 -13.6966 -6.3713 -6.3713 -6.3712 -6.3712 -4.1490 -4.1490 -4.1490 -4.1490 -4.0604 -4.0604 -4.0604 -4.0604 -1.7408 -1.7408 -1.7408 -1.7408 -1.4979 -1.4979 -1.4978 -1.4978 1.4037 1.4037 1.4039 1.4039 5.2056 5.2056 5.2057 5.2057 k = 0.0479 0.0856 0.2468 ( 5392 PWs) bands (ev): -17.9347 -17.9347 -17.9345 -17.9345 -13.6968 -13.6968 -13.6967 -13.6967 -6.3706 -6.3706 -6.3704 -6.3704 -4.1377 -4.1377 -4.1377 -4.1377 -4.0543 -4.0543 -4.0543 -4.0543 -1.7445 -1.7445 -1.7445 -1.7445 -1.4956 -1.4956 -1.4956 -1.4956 1.4019 1.4019 1.4021 1.4021 5.1808 5.1808 5.1808 5.1808 k = 0.0410 0.0734 0.2468 ( 5400 PWs) bands (ev): -17.9357 -17.9357 -17.9355 -17.9355 -13.6969 -13.6969 -13.6968 -13.6968 -6.3699 -6.3699 -6.3697 -6.3697 -4.1285 -4.1285 -4.1285 -4.1285 -4.0481 -4.0481 -4.0480 -4.0480 -1.7478 -1.7478 -1.7478 -1.7478 -1.4937 -1.4937 -1.4937 -1.4937 1.4003 1.4003 1.4004 1.4004 5.1594 5.1594 5.1594 5.1594 k = 0.0342 0.0611 0.2468 ( 5396 PWs) bands (ev): -17.9366 -17.9366 -17.9364 -17.9364 -13.6969 -13.6969 -13.6969 -13.6969 -6.3692 -6.3692 -6.3691 -6.3691 -4.1214 -4.1214 -4.1214 -4.1214 -4.0419 -4.0419 -4.0419 -4.0419 -1.7508 -1.7508 -1.7508 -1.7508 -1.4921 -1.4921 -1.4920 -1.4920 1.3987 1.3987 1.3989 1.3989 5.1413 5.1413 5.1413 5.1413 k = 0.0273 0.0489 0.2468 ( 5402 PWs) bands (ev): -17.9373 -17.9373 -17.9371 -17.9371 -13.6970 -13.6970 -13.6970 -13.6970 -6.3687 -6.3687 -6.3686 -6.3686 -4.1160 -4.1160 -4.1160 -4.1160 -4.0363 -4.0363 -4.0362 -4.0362 -1.7533 -1.7533 -1.7533 -1.7533 -1.4907 -1.4907 -1.4907 -1.4907 1.3974 1.3974 1.3976 1.3976 5.1265 5.1265 5.1266 5.1266 k = 0.0205 0.0367 0.2468 ( 5406 PWs) bands (ev): -17.9379 -17.9379 -17.9377 -17.9377 -13.6971 -13.6971 -13.6970 -13.6970 -6.3683 -6.3683 -6.3682 -6.3682 -4.1122 -4.1122 -4.1121 -4.1121 -4.0314 -4.0314 -4.0314 -4.0314 -1.7553 -1.7553 -1.7553 -1.7553 -1.4896 -1.4896 -1.4896 -1.4896 1.3964 1.3964 1.3965 1.3965 5.1151 5.1151 5.1151 5.1151 k = 0.0137 0.0245 0.2468 ( 5416 PWs) bands (ev): -17.9383 -17.9383 -17.9381 -17.9381 -13.6971 -13.6971 -13.6971 -13.6971 -6.3680 -6.3680 -6.3679 -6.3679 -4.1096 -4.1096 -4.1095 -4.1095 -4.0278 -4.0278 -4.0277 -4.0277 -1.7568 -1.7568 -1.7568 -1.7568 -1.4889 -1.4889 -1.4889 -1.4889 1.3956 1.3956 1.3958 1.3958 5.1069 5.1069 5.1070 5.1070 k = 0.0068 0.0122 0.2468 ( 5420 PWs) bands (ev): -17.9385 -17.9385 -17.9383 -17.9383 -13.6971 -13.6971 -13.6971 -13.6971 -6.3679 -6.3679 -6.3677 -6.3677 -4.1081 -4.1081 -4.1080 -4.1080 -4.0255 -4.0255 -4.0254 -4.0254 -1.7577 -1.7577 -1.7577 -1.7577 -1.4884 -1.4884 -1.4884 -1.4884 1.3951 1.3951 1.3953 1.3953 5.1021 5.1021 5.1021 5.1021 k = 0.0000 0.0000 0.2468 ( 5412 PWs) bands (ev): -17.9386 -17.9386 -17.9384 -17.9384 -13.6971 -13.6971 -13.6971 -13.6971 -6.3678 -6.3678 -6.3677 -6.3677 -4.1076 -4.1076 -4.1075 -4.1075 -4.0247 -4.0247 -4.0247 -4.0247 -1.7580 -1.7580 -1.7580 -1.7580 -1.4883 -1.4883 -1.4883 -1.4883 1.3949 1.3949 1.3951 1.3951 5.1004 5.1004 5.1005 5.1005 k = 0.0000 0.0000 0.2468 ( 5412 PWs) bands (ev): -17.9386 -17.9386 -17.9384 -17.9384 -13.6971 -13.6971 -13.6971 -13.6971 -6.3678 -6.3678 -6.3677 -6.3677 -4.1076 -4.1076 -4.1075 -4.1075 -4.0247 -4.0247 -4.0247 -4.0247 -1.7580 -1.7580 -1.7580 -1.7580 -1.4883 -1.4883 -1.4883 -1.4883 1.3949 1.3949 1.3951 1.3951 5.1004 5.1004 5.1005 5.1005 k = 0.0000 0.0000 0.2331 ( 5412 PWs) bands (ev): -17.9434 -17.9434 -17.9336 -17.9336 -13.7138 -13.7138 -13.6804 -13.6804 -6.4027 -6.4027 -6.3325 -6.3325 -4.1101 -4.1101 -4.1059 -4.1059 -4.0279 -4.0279 -4.0210 -4.0210 -1.7757 -1.7757 -1.7398 -1.7398 -1.4966 -1.4966 -1.4798 -1.4798 1.3538 1.3538 1.4366 1.4366 5.0701 5.0701 5.1290 5.1290 k = 0.0000 0.0000 0.2194 ( 5412 PWs) bands (ev): -17.9482 -17.9482 -17.9287 -17.9287 -13.7304 -13.7304 -13.6637 -13.6637 -6.4371 -6.4371 -6.2972 -6.2972 -4.1133 -4.1133 -4.1052 -4.1052 -4.0305 -4.0305 -4.0171 -4.0171 -1.7928 -1.7928 -1.7216 -1.7216 -1.5047 -1.5047 -1.4712 -1.4712 1.3131 1.3131 1.4782 1.4782 5.0382 5.0382 5.1554 5.1554 k = 0.0000 0.0000 0.2057 ( 5408 PWs) bands (ev): -17.9529 -17.9529 -17.9239 -17.9239 -13.7466 -13.7466 -13.6472 -13.6472 -6.4707 -6.4707 -6.2621 -6.2621 -4.1171 -4.1171 -4.1056 -4.1056 -4.0322 -4.0322 -4.0133 -4.0133 -1.8091 -1.8091 -1.7034 -1.7034 -1.5124 -1.5124 -1.4628 -1.4628 1.2732 1.2732 1.5196 1.5196 5.0053 5.0053 5.1795 5.1795 k = 0.0000 0.0000 0.1920 ( 5409 PWs) bands (ev): -17.9574 -17.9574 -17.9192 -17.9192 -13.7624 -13.7624 -13.6310 -13.6310 -6.5033 -6.5033 -6.2274 -6.2274 -4.1214 -4.1214 -4.1070 -4.1070 -4.0330 -4.0330 -4.0096 -4.0096 -1.8245 -1.8245 -1.6856 -1.6856 -1.5195 -1.5195 -1.4545 -1.4545 1.2344 1.2344 1.5605 1.5605 4.9716 4.9716 5.2010 5.2010 k = 0.0000 0.0000 0.1782 ( 5405 PWs) bands (ev): -17.9619 -17.9619 -17.9146 -17.9146 -13.7777 -13.7777 -13.6153 -13.6153 -6.5347 -6.5347 -6.1935 -6.1935 -4.1259 -4.1259 -4.1093 -4.1093 -4.0329 -4.0329 -4.0063 -4.0063 -1.8389 -1.8389 -1.6687 -1.6687 -1.5257 -1.5257 -1.4464 -1.4464 1.1968 1.1968 1.6005 1.6005 4.9376 4.9376 5.2198 5.2198 k = 0.0000 0.0000 0.1645 ( 5413 PWs) bands (ev): -17.9661 -17.9661 -17.9101 -17.9101 -13.7923 -13.7923 -13.6002 -13.6002 -6.5646 -6.5646 -6.1605 -6.1605 -4.1307 -4.1307 -4.1123 -4.1123 -4.0321 -4.0321 -4.0033 -4.0033 -1.8520 -1.8520 -1.6531 -1.6531 -1.5307 -1.5307 -1.4386 -1.4386 1.1609 1.1609 1.6395 1.6395 4.9037 4.9037 5.2358 5.2358 k = 0.0000 0.0000 0.1508 ( 5423 PWs) bands (ev): -17.9701 -17.9701 -17.9059 -17.9059 -13.8061 -13.8061 -13.5858 -13.5858 -6.5930 -6.5930 -6.1289 -6.1289 -4.1357 -4.1357 -4.1157 -4.1157 -4.0309 -4.0309 -4.0008 -4.0008 -1.8640 -1.8640 -1.6393 -1.6393 -1.5342 -1.5342 -1.4311 -1.4311 1.1267 1.1267 1.6771 1.6771 4.8703 4.8703 5.2491 5.2491 k = 0.0000 0.0000 0.1371 ( 5421 PWs) bands (ev): -17.9738 -17.9738 -17.9019 -17.9019 -13.8192 -13.8192 -13.5722 -13.5722 -6.6195 -6.6195 -6.0988 -6.0988 -4.1407 -4.1407 -4.1192 -4.1192 -4.0294 -4.0294 -3.9988 -3.9988 -1.8747 -1.8747 -1.6282 -1.6282 -1.5354 -1.5354 -1.4241 -1.4241 1.0945 1.0945 1.7130 1.7130 4.8379 4.8379 5.2597 5.2597 k = 0.0000 0.0000 0.1234 ( 5431 PWs) bands (ev): -17.9773 -17.9773 -17.8982 -17.8982 -13.8312 -13.8312 -13.5595 -13.5595 -6.6440 -6.6440 -6.0705 -6.0705 -4.1457 -4.1457 -4.1227 -4.1227 -4.0278 -4.0278 -3.9971 -3.9971 -1.8842 -1.8842 -1.6201 -1.6201 -1.5340 -1.5340 -1.4176 -1.4176 1.0645 1.0645 1.7468 1.7468 4.8069 4.8069 5.2680 5.2680 k = 0.0000 0.0000 0.1097 ( 5423 PWs) bands (ev): -17.9805 -17.9805 -17.8947 -17.8947 -13.8423 -13.8423 -13.5478 -13.5478 -6.6664 -6.6664 -6.0443 -6.0443 -4.1505 -4.1505 -4.1260 -4.1260 -4.0262 -4.0262 -3.9958 -3.9958 -1.8925 -1.8925 -1.6152 -1.6152 -1.5301 -1.5301 -1.4116 -1.4116 1.0370 1.0370 1.7782 1.7782 4.7777 4.7777 5.2741 5.2741 k = 0.0000 0.0000 0.0960 ( 5419 PWs) bands (ev): -17.9833 -17.9833 -17.8916 -17.8916 -13.8522 -13.8522 -13.5373 -13.5373 -6.6865 -6.6865 -6.0205 -6.0205 -4.1551 -4.1551 -4.1290 -4.1290 -4.0248 -4.0248 -3.9948 -3.9948 -1.8995 -1.8995 -1.6131 -1.6131 -1.5242 -1.5242 -1.4061 -1.4061 1.0122 1.0122 1.8070 1.8070 4.7507 4.7507 5.2783 5.2783 k = 0.0000 0.0000 0.0823 ( 5413 PWs) bands (ev): -17.9858 -17.9858 -17.8889 -17.8889 -13.8610 -13.8610 -13.5280 -13.5280 -6.7042 -6.7042 -5.9993 -5.9993 -4.1592 -4.1592 -4.1317 -4.1317 -4.0237 -4.0237 -3.9941 -3.9941 -1.9054 -1.9054 -1.6128 -1.6128 -1.5174 -1.5174 -1.4013 -1.4013 0.9903 0.9903 1.8326 1.8326 4.7264 4.7264 5.2810 5.2810 k = 0.0000 0.0000 0.0686 ( 5409 PWs) bands (ev): -17.9880 -17.9880 -17.8865 -17.8865 -13.8685 -13.8685 -13.5199 -13.5199 -6.7194 -6.7194 -5.9809 -5.9809 -4.1629 -4.1629 -4.1340 -4.1340 -4.0228 -4.0228 -3.9935 -3.9935 -1.9103 -1.9103 -1.6135 -1.6135 -1.5104 -1.5104 -1.3972 -1.3972 0.9714 0.9714 1.8550 1.8550 4.7050 4.7050 5.2826 5.2826 k = 0.0000 0.0000 0.0548 ( 5401 PWs) bands (ev): -17.9897 -17.9897 -17.8845 -17.8845 -13.8747 -13.8747 -13.5133 -13.5133 -6.7320 -6.7320 -5.9655 -5.9655 -4.1661 -4.1661 -4.1359 -4.1359 -4.0221 -4.0221 -3.9930 -3.9930 -1.9141 -1.9141 -1.6146 -1.6146 -1.5041 -1.5041 -1.3938 -1.3938 0.9557 0.9557 1.8737 1.8737 4.6871 4.6871 5.2833 5.2833 k = 0.0000 0.0000 0.0411 ( 5395 PWs) bands (ev): -17.9911 -17.9911 -17.8830 -17.8830 -13.8796 -13.8796 -13.5080 -13.5080 -6.7418 -6.7418 -5.9534 -5.9534 -4.1686 -4.1686 -4.1375 -4.1375 -4.0217 -4.0217 -3.9926 -3.9926 -1.9170 -1.9170 -1.6158 -1.6158 -1.4988 -1.4988 -1.3911 -1.3911 0.9433 0.9433 1.8886 1.8886 4.6728 4.6728 5.2835 5.2835 k = 0.0000 0.0000 0.0274 ( 5401 PWs) bands (ev): -17.9921 -17.9921 -17.8819 -17.8819 -13.8831 -13.8831 -13.5042 -13.5042 -6.7489 -6.7489 -5.9446 -5.9446 -4.1704 -4.1704 -4.1386 -4.1386 -4.0214 -4.0214 -3.9923 -3.9923 -1.9191 -1.9191 -1.6168 -1.6168 -1.4948 -1.4948 -1.3891 -1.3891 0.9344 0.9344 1.8994 1.8994 4.6624 4.6624 5.2835 5.2835 k = 0.0000 0.0000 0.0137 ( 5395 PWs) bands (ev): -17.9927 -17.9927 -17.8812 -17.8812 -13.8852 -13.8852 -13.5020 -13.5020 -6.7532 -6.7532 -5.9393 -5.9393 -4.1715 -4.1715 -4.1392 -4.1392 -4.0213 -4.0213 -3.9921 -3.9921 -1.9203 -1.9203 -1.6175 -1.6175 -1.4924 -1.4924 -1.3880 -1.3880 0.9290 0.9290 1.9059 1.9059 4.6560 4.6560 5.2834 5.2834 k = 0.0000 0.0000 0.0000 ( 5399 PWs) bands (ev): -17.9929 -17.9929 -17.8809 -17.8809 -13.8859 -13.8859 -13.5012 -13.5012 -6.7546 -6.7546 -5.9375 -5.9375 -4.1719 -4.1719 -4.1394 -4.1394 -4.0212 -4.0212 -3.9921 -3.9921 -1.9207 -1.9207 -1.6177 -1.6177 -1.4915 -1.4915 -1.3876 -1.3876 0.9272 0.9272 1.9081 1.9081 4.6539 4.6539 5.2834 5.2834 k = 0.0000 0.0000 0.0000 ( 5399 PWs) bands (ev): -17.9929 -17.9929 -17.8809 -17.8809 -13.8859 -13.8859 -13.5012 -13.5012 -6.7546 -6.7546 -5.9375 -5.9375 -4.1719 -4.1719 -4.1394 -4.1394 -4.0212 -4.0212 -3.9921 -3.9921 -1.9207 -1.9207 -1.6177 -1.6177 -1.4915 -1.4915 -1.3876 -1.3876 0.9272 0.9272 1.9081 1.9081 4.6539 4.6539 5.2834 5.2834 k =-0.0122 0.0068-0.0000 ( 5399 PWs) bands (ev): -17.9929 -17.9929 -17.8809 -17.8809 -13.8858 -13.8858 -13.5012 -13.5012 -6.7545 -6.7545 -5.9376 -5.9376 -4.1722 -4.1722 -4.1402 -4.1402 -4.0217 -4.0217 -3.9925 -3.9925 -1.9207 -1.9207 -1.6184 -1.6184 -1.4917 -1.4917 -1.3878 -1.3878 0.9274 0.9274 1.9080 1.9080 4.6567 4.6567 5.2857 5.2857 k =-0.0244 0.0136-0.0000 ( 5393 PWs) bands (ev): -17.9927 -17.9927 -17.8808 -17.8808 -13.8856 -13.8856 -13.5011 -13.5011 -6.7542 -6.7542 -5.9376 -5.9376 -4.1731 -4.1731 -4.1426 -4.1426 -4.0231 -4.0231 -3.9937 -3.9937 -1.9209 -1.9209 -1.6205 -1.6205 -1.4921 -1.4921 -1.3884 -1.3884 0.9281 0.9281 1.9078 1.9078 4.6651 4.6651 5.2928 5.2928 k =-0.0366 0.0205-0.0000 ( 5391 PWs) bands (ev): -17.9924 -17.9924 -17.8805 -17.8805 -13.8853 -13.8853 -13.5010 -13.5010 -6.7537 -6.7537 -5.9377 -5.9377 -4.1747 -4.1747 -4.1464 -4.1464 -4.0254 -4.0254 -3.9956 -3.9956 -1.9213 -1.9213 -1.6240 -1.6240 -1.4927 -1.4927 -1.3894 -1.3894 0.9293 0.9293 1.9075 1.9075 4.6789 4.6789 5.3047 5.3047 k =-0.0488 0.0273-0.0000 ( 5391 PWs) bands (ev): -17.9920 -17.9920 -17.8802 -17.8802 -13.8848 -13.8848 -13.5009 -13.5009 -6.7530 -6.7530 -5.9379 -5.9379 -4.1773 -4.1773 -4.1515 -4.1515 -4.0288 -4.0288 -3.9980 -3.9980 -1.9218 -1.9218 -1.6290 -1.6290 -1.4935 -1.4935 -1.3908 -1.3908 0.9309 0.9309 1.9070 1.9070 4.6983 4.6983 5.3211 5.3211 k =-0.0610 0.0341-0.0000 ( 5399 PWs) bands (ev): -17.9915 -17.9915 -17.8798 -17.8798 -13.8842 -13.8842 -13.5007 -13.5007 -6.7521 -6.7521 -5.9381 -5.9381 -4.1811 -4.1811 -4.1574 -4.1574 -4.0334 -4.0334 -4.0008 -4.0008 -1.9224 -1.9224 -1.6354 -1.6354 -1.4945 -1.4945 -1.3926 -1.3926 0.9330 0.9330 1.9064 1.9064 4.7230 4.7230 5.3422 5.3422 k =-0.0732 0.0409-0.0000 ( 5394 PWs) bands (ev): -17.9909 -17.9909 -17.8793 -17.8793 -13.8835 -13.8835 -13.5004 -13.5004 -6.7510 -6.7510 -5.9384 -5.9384 -4.1870 -4.1870 -4.1634 -4.1634 -4.0392 -4.0392 -4.0038 -4.0038 -1.9232 -1.9232 -1.6431 -1.6431 -1.4957 -1.4957 -1.3947 -1.3947 0.9354 0.9354 1.9056 1.9056 4.7530 4.7530 5.3678 5.3678 k =-0.0854 0.0477-0.0000 ( 5408 PWs) bands (ev): -17.9901 -17.9901 -17.8788 -17.8788 -13.8826 -13.8826 -13.5002 -13.5002 -6.7497 -6.7497 -5.9387 -5.9387 -4.1955 -4.1955 -4.1688 -4.1688 -4.0462 -4.0462 -4.0069 -4.0069 -1.9242 -1.9242 -1.6523 -1.6523 -1.4969 -1.4969 -1.3973 -1.3973 0.9382 0.9382 1.9047 1.9047 4.7882 4.7882 5.3977 5.3977 k =-0.0976 0.0546-0.0000 ( 5412 PWs) bands (ev): -17.9893 -17.9893 -17.8781 -17.8781 -13.8816 -13.8816 -13.4999 -13.4999 -6.7483 -6.7483 -5.9390 -5.9390 -4.2066 -4.2066 -4.1736 -4.1736 -4.0545 -4.0545 -4.0099 -4.0099 -1.9253 -1.9253 -1.6627 -1.6627 -1.4982 -1.4982 -1.4001 -1.4001 0.9414 0.9414 1.9037 1.9037 4.8284 4.8284 5.4319 5.4319 k =-0.1098 0.0614-0.0000 ( 5412 PWs) bands (ev): -17.9884 -17.9884 -17.8774 -17.8774 -13.8805 -13.8805 -13.4995 -13.4995 -6.7466 -6.7466 -5.9394 -5.9394 -4.2201 -4.2201 -4.1780 -4.1780 -4.0639 -4.0639 -4.0128 -4.0128 -1.9265 -1.9265 -1.6745 -1.6745 -1.4995 -1.4995 -1.4033 -1.4033 0.9449 0.9449 1.9026 1.9026 4.8734 4.8734 5.4702 5.4702 k =-0.1220 0.0682-0.0000 ( 5418 PWs) bands (ev): -17.9874 -17.9874 -17.8766 -17.8766 -13.8793 -13.8793 -13.4992 -13.4992 -6.7449 -6.7449 -5.9398 -5.9398 -4.2354 -4.2354 -4.1824 -4.1824 -4.0743 -4.0743 -4.0157 -4.0157 -1.9279 -1.9279 -1.6874 -1.6874 -1.5008 -1.5008 -1.4068 -1.4068 0.9487 0.9487 1.9014 1.9014 4.9231 4.9231 5.5124 5.5124 k =-0.1341 0.0750-0.0000 ( 5422 PWs) bands (ev): -17.9863 -17.9863 -17.8757 -17.8757 -13.8780 -13.8780 -13.4988 -13.4988 -6.7429 -6.7429 -5.9402 -5.9402 -4.2523 -4.2523 -4.1870 -4.1870 -4.0854 -4.0854 -4.0186 -4.0186 -1.9295 -1.9295 -1.7015 -1.7015 -1.5021 -1.5021 -1.4106 -1.4106 0.9527 0.9527 1.9001 1.9001 4.9772 4.9772 5.5584 5.5584 k =-0.1463 0.0818-0.0000 ( 5424 PWs) bands (ev): -17.9851 -17.9851 -17.8748 -17.8748 -13.8766 -13.8766 -13.4983 -13.4983 -6.7408 -6.7408 -5.9407 -5.9407 -4.2706 -4.2706 -4.1920 -4.1920 -4.0971 -4.0971 -4.0215 -4.0215 -1.9312 -1.9312 -1.7166 -1.7166 -1.5035 -1.5035 -1.4146 -1.4146 0.9569 0.9569 1.8987 1.8987 5.0356 5.0356 5.6078 5.6078 k =-0.1585 0.0886-0.0000 ( 5424 PWs) bands (ev): -17.9838 -17.9838 -17.8738 -17.8738 -13.8751 -13.8751 -13.4979 -13.4979 -6.7385 -6.7385 -5.9412 -5.9412 -4.2901 -4.2901 -4.1975 -4.1975 -4.1092 -4.1092 -4.0243 -4.0243 -1.9331 -1.9331 -1.7326 -1.7326 -1.5048 -1.5048 -1.4189 -1.4189 0.9613 0.9613 1.8972 1.8972 5.0978 5.0978 5.6603 5.6603 k =-0.1707 0.0955-0.0000 ( 5432 PWs) bands (ev): -17.9825 -17.9825 -17.8728 -17.8728 -13.8735 -13.8735 -13.4974 -13.4974 -6.7362 -6.7362 -5.9418 -5.9418 -4.3105 -4.3105 -4.2037 -4.2037 -4.1213 -4.1213 -4.0271 -4.0271 -1.9352 -1.9352 -1.7493 -1.7493 -1.5061 -1.5061 -1.4234 -1.4234 0.9658 0.9658 1.8956 1.8956 5.1638 5.1638 5.7158 5.7158 k =-0.1829 0.1023-0.0000 ( 5438 PWs) bands (ev): -17.9811 -17.9811 -17.8717 -17.8717 -13.8719 -13.8719 -13.4969 -13.4969 -6.7337 -6.7337 -5.9423 -5.9423 -4.3318 -4.3318 -4.2108 -4.2108 -4.1332 -4.1332 -4.0298 -4.0298 -1.9374 -1.9374 -1.7668 -1.7668 -1.5075 -1.5075 -1.4280 -1.4280 0.9704 0.9704 1.8939 1.8939 5.2331 5.2331 5.7738 5.7738 k =-0.1951 0.1091-0.0000 ( 5430 PWs) bands (ev): -17.9797 -17.9797 -17.8706 -17.8706 -13.8702 -13.8702 -13.4964 -13.4964 -6.7311 -6.7311 -5.9429 -5.9429 -4.3537 -4.3537 -4.2190 -4.2190 -4.1446 -4.1446 -4.0326 -4.0326 -1.9398 -1.9398 -1.7847 -1.7847 -1.5088 -1.5088 -1.4328 -1.4328 0.9751 0.9751 1.8922 1.8922 5.3055 5.3055 5.8340 5.8340 k =-0.2073 0.1159-0.0000 ( 5430 PWs) bands (ev): -17.9782 -17.9782 -17.8694 -17.8694 -13.8684 -13.8684 -13.4959 -13.4959 -6.7284 -6.7284 -5.9435 -5.9435 -4.3762 -4.3762 -4.2285 -4.2285 -4.1551 -4.1551 -4.0353 -4.0353 -1.9423 -1.9423 -1.8031 -1.8031 -1.5102 -1.5102 -1.4377 -1.4377 0.9798 0.9798 1.8904 1.8904 5.3806 5.3806 5.8959 5.8959 k =-0.2195 0.1227-0.0000 ( 5442 PWs) bands (ev): -17.9767 -17.9767 -17.8683 -17.8683 -13.8666 -13.8666 -13.4953 -13.4953 -6.7256 -6.7256 -5.9441 -5.9441 -4.3991 -4.3991 -4.2392 -4.2392 -4.1647 -4.1647 -4.0380 -4.0380 -1.9450 -1.9450 -1.8217 -1.8217 -1.5115 -1.5115 -1.4426 -1.4426 0.9845 0.9845 1.8886 1.8886 5.4580 5.4580 5.9591 5.9591 k =-0.2317 0.1296-0.0000 ( 5446 PWs) bands (ev): -17.9752 -17.9752 -17.8671 -17.8671 -13.8648 -13.8648 -13.4948 -13.4948 -6.7228 -6.7228 -5.9447 -5.9447 -4.4222 -4.4222 -4.2511 -4.2511 -4.1732 -4.1732 -4.0407 -4.0407 -1.9479 -1.9479 -1.8405 -1.8405 -1.5129 -1.5129 -1.4476 -1.4476 0.9892 0.9892 1.8867 1.8867 5.5374 5.5374 6.0230 6.0230 k =-0.2439 0.1364-0.0000 ( 5438 PWs) bands (ev): -17.9737 -17.9737 -17.8659 -17.8659 -13.8630 -13.8630 -13.4942 -13.4942 -6.7199 -6.7199 -5.9453 -5.9453 -4.4453 -4.4453 -4.2640 -4.2640 -4.1808 -4.1808 -4.0433 -4.0433 -1.9511 -1.9511 -1.8591 -1.8591 -1.5142 -1.5142 -1.4526 -1.4526 0.9938 0.9938 1.8849 1.8849 5.6182 5.6182 6.0870 6.0870 k =-0.2561 0.1432-0.0000 ( 5444 PWs) bands (ev): -17.9721 -17.9721 -17.8647 -17.8647 -13.8612 -13.8612 -13.4937 -13.4937 -6.7169 -6.7169 -5.9459 -5.9459 -4.4685 -4.4685 -4.2778 -4.2778 -4.1875 -4.1875 -4.0458 -4.0458 -1.9546 -1.9546 -1.8775 -1.8775 -1.5156 -1.5156 -1.4576 -1.4576 0.9983 0.9983 1.8830 1.8830 5.7001 5.7001 6.1505 6.1505 k =-0.2683 0.1500-0.0000 ( 5440 PWs) bands (ev): -17.9706 -17.9706 -17.8635 -17.8635 -13.8593 -13.8593 -13.4931 -13.4931 -6.7140 -6.7140 -5.9465 -5.9465 -4.4914 -4.4914 -4.2920 -4.2920 -4.1936 -4.1936 -4.0483 -4.0483 -1.9585 -1.9585 -1.8953 -1.8953 -1.5171 -1.5171 -1.4625 -1.4625 1.0027 1.0027 1.8811 1.8811 5.7826 5.7826 6.2128 6.2128 k =-0.2805 0.1568-0.0000 ( 5442 PWs) bands (ev): -17.9691 -17.9691 -17.8623 -17.8623 -13.8575 -13.8575 -13.4926 -13.4926 -6.7111 -6.7111 -5.9471 -5.9471 -4.5139 -4.5139 -4.3065 -4.3065 -4.1990 -4.1990 -4.0508 -4.0508 -1.9633 -1.9633 -1.9121 -1.9121 -1.5185 -1.5185 -1.4672 -1.4672 1.0070 1.0070 1.8792 1.8792 5.8653 5.8653 6.2733 6.2733 k =-0.2927 0.1637-0.0000 ( 5446 PWs) bands (ev): -17.9676 -17.9676 -17.8611 -17.8611 -13.8557 -13.8557 -13.4920 -13.4920 -6.7081 -6.7081 -5.9477 -5.9477 -4.5361 -4.5361 -4.3210 -4.3210 -4.2041 -4.2041 -4.0531 -4.0531 -1.9695 -1.9695 -1.9271 -1.9271 -1.5200 -1.5200 -1.4719 -1.4719 1.0111 1.0111 1.8774 1.8774 5.9475 5.9475 6.3312 6.3312 k =-0.3049 0.1705-0.0000 ( 5446 PWs) bands (ev): -17.9661 -17.9661 -17.8600 -17.8600 -13.8540 -13.8540 -13.4915 -13.4915 -6.7052 -6.7052 -5.9483 -5.9483 -4.5576 -4.5576 -4.3354 -4.3354 -4.2087 -4.2087 -4.0554 -4.0554 -1.9778 -1.9778 -1.9395 -1.9395 -1.5215 -1.5215 -1.4763 -1.4763 1.0150 1.0150 1.8756 1.8756 6.0289 6.0289 6.3860 6.3860 k =-0.3171 0.1773-0.0000 ( 5454 PWs) bands (ev): -17.9647 -17.9647 -17.8588 -17.8588 -13.8523 -13.8523 -13.4910 -13.4910 -6.7024 -6.7024 -5.9489 -5.9489 -4.5785 -4.5785 -4.3494 -4.3494 -4.2130 -4.2130 -4.0575 -4.0575 -1.9888 -1.9888 -1.9486 -1.9486 -1.5230 -1.5230 -1.4806 -1.4806 1.0187 1.0187 1.8738 1.8738 6.1088 6.1088 6.4369 6.4369 k =-0.3293 0.1841-0.0000 ( 5444 PWs) bands (ev): -17.9633 -17.9633 -17.8578 -17.8578 -13.8506 -13.8506 -13.4905 -13.4905 -6.6996 -6.6996 -5.9494 -5.9494 -4.5986 -4.5986 -4.3631 -4.3631 -4.2170 -4.2170 -4.0596 -4.0596 -2.0018 -2.0018 -1.9550 -1.9550 -1.5246 -1.5246 -1.4846 -1.4846 1.0223 1.0223 1.8721 1.8721 6.1869 6.1869 6.4835 6.4835 k =-0.3415 0.1909-0.0000 ( 5436 PWs) bands (ev): -17.9620 -17.9620 -17.8567 -17.8567 -13.8490 -13.8490 -13.4900 -13.4900 -6.6970 -6.6970 -5.9499 -5.9499 -4.6177 -4.6177 -4.3763 -4.3763 -4.2207 -4.2207 -4.0615 -4.0615 -2.0156 -2.0156 -1.9598 -1.9598 -1.5262 -1.5262 -1.4883 -1.4883 1.0256 1.0256 1.8705 1.8705 6.2627 6.2627 6.5255 6.5255 k =-0.3537 0.1977-0.0000 ( 5440 PWs) bands (ev): -17.9607 -17.9607 -17.8557 -17.8557 -13.8475 -13.8475 -13.4895 -13.4895 -6.6944 -6.6944 -5.9504 -5.9504 -4.6359 -4.6359 -4.3888 -4.3888 -4.2242 -4.2242 -4.0634 -4.0634 -2.0294 -2.0294 -1.9636 -1.9636 -1.5279 -1.5279 -1.4917 -1.4917 1.0288 1.0288 1.8689 1.8689 6.3358 6.3358 6.5627 6.5627 k =-0.3659 0.2046-0.0000 ( 5440 PWs) bands (ev): -17.9595 -17.9595 -17.8548 -17.8548 -13.8461 -13.8461 -13.4891 -13.4891 -6.6920 -6.6920 -5.9509 -5.9509 -4.6529 -4.6529 -4.4006 -4.4006 -4.2273 -4.2273 -4.0651 -4.0651 -2.0428 -2.0428 -1.9668 -1.9668 -1.5296 -1.5296 -1.4948 -1.4948 1.0316 1.0316 1.8674 1.8674 6.4058 6.4058 6.5950 6.5950 k =-0.3780 0.2114-0.0000 ( 5434 PWs) bands (ev): -17.9584 -17.9584 -17.8539 -17.8539 -13.8447 -13.8447 -13.4887 -13.4887 -6.6897 -6.6897 -5.9513 -5.9513 -4.6688 -4.6688 -4.4116 -4.4116 -4.2303 -4.2303 -4.0666 -4.0666 -2.0555 -2.0555 -1.9696 -1.9696 -1.5312 -1.5312 -1.4976 -1.4976 1.0343 1.0343 1.8660 1.8660 6.4724 6.4724 6.6227 6.6227 k =-0.3902 0.2182-0.0000 ( 5442 PWs) bands (ev): -17.9574 -17.9574 -17.8531 -17.8531 -13.8435 -13.8435 -13.4883 -13.4883 -6.6875 -6.6875 -5.9517 -5.9517 -4.6834 -4.6834 -4.4218 -4.4218 -4.2329 -4.2329 -4.0681 -4.0681 -2.0674 -2.0674 -1.9721 -1.9721 -1.5329 -1.5329 -1.5001 -1.5001 1.0367 1.0367 1.8647 1.8647 6.5356 6.5356 6.6460 6.6460 k =-0.4024 0.2250-0.0000 ( 5448 PWs) bands (ev): -17.9564 -17.9564 -17.8524 -17.8524 -13.8424 -13.8424 -13.4880 -13.4880 -6.6856 -6.6856 -5.9521 -5.9521 -4.6967 -4.6967 -4.4310 -4.4310 -4.2353 -4.2353 -4.0693 -4.0693 -2.0783 -2.0783 -1.9742 -1.9742 -1.5345 -1.5345 -1.5022 -1.5022 1.0389 1.0389 1.8636 1.8636 6.5950 6.5950 6.6652 6.6652 k =-0.4146 0.2318-0.0000 ( 5452 PWs) bands (ev): -17.9556 -17.9556 -17.8517 -17.8517 -13.8414 -13.8414 -13.4877 -13.4877 -6.6838 -6.6838 -5.9524 -5.9524 -4.7085 -4.7085 -4.4393 -4.4393 -4.2375 -4.2375 -4.0705 -4.0705 -2.0880 -2.0880 -1.9761 -1.9761 -1.5360 -1.5360 -1.5040 -1.5040 1.0408 1.0408 1.8625 1.8625 6.6506 6.6507 6.6809 6.6809 k =-0.4268 0.2387-0.0000 ( 5444 PWs) bands (ev): -17.9548 -17.9548 -17.8511 -17.8511 -13.8405 -13.8405 -13.4874 -13.4874 -6.6822 -6.6822 -5.9527 -5.9527 -4.7189 -4.7189 -4.4466 -4.4466 -4.2393 -4.2393 -4.0715 -4.0715 -2.0966 -2.0966 -1.9777 -1.9777 -1.5374 -1.5374 -1.5056 -1.5056 1.0425 1.0425 1.8616 1.8616 6.6933 6.6933 6.7026 6.7026 k =-0.4390 0.2455-0.0000 ( 5430 PWs) bands (ev): -17.9542 -17.9542 -17.8506 -17.8506 -13.8397 -13.8397 -13.4872 -13.4872 -6.6809 -6.6809 -5.9530 -5.9530 -4.7278 -4.7278 -4.4528 -4.4528 -4.2409 -4.2409 -4.0723 -4.0723 -2.1040 -2.1040 -1.9791 -1.9791 -1.5386 -1.5386 -1.5068 -1.5068 1.0439 1.0439 1.8608 1.8608 6.7031 6.7031 6.7505 6.7505 k =-0.4512 0.2523-0.0000 ( 5426 PWs) bands (ev): -17.9537 -17.9537 -17.8502 -17.8502 -13.8391 -13.8391 -13.4870 -13.4870 -6.6798 -6.6798 -5.9532 -5.9532 -4.7352 -4.7352 -4.4579 -4.4579 -4.2422 -4.2422 -4.0730 -4.0730 -2.1101 -2.1101 -1.9803 -1.9803 -1.5397 -1.5397 -1.5078 -1.5078 1.0451 1.0451 1.8602 1.8602 6.7106 6.7106 6.7941 6.7941 k =-0.4634 0.2591-0.0000 ( 5422 PWs) bands (ev): -17.9533 -17.9533 -17.8499 -17.8499 -13.8386 -13.8386 -13.4868 -13.4868 -6.6789 -6.6789 -5.9533 -5.9533 -4.7409 -4.7409 -4.4619 -4.4619 -4.2432 -4.2432 -4.0736 -4.0736 -2.1149 -2.1149 -1.9811 -1.9811 -1.5405 -1.5405 -1.5086 -1.5086 1.0460 1.0460 1.8596 1.8596 6.7160 6.7160 6.8328 6.8328 k =-0.4756 0.2659-0.0000 ( 5426 PWs) bands (ev): -17.9530 -17.9530 -17.8497 -17.8497 -13.8383 -13.8383 -13.4867 -13.4867 -6.6783 -6.6783 -5.9534 -5.9534 -4.7450 -4.7450 -4.4648 -4.4648 -4.2439 -4.2439 -4.0740 -4.0740 -2.1183 -2.1183 -1.9818 -1.9818 -1.5412 -1.5412 -1.5092 -1.5092 1.0466 1.0466 1.8593 1.8593 6.7197 6.7197 6.8650 6.8650 k =-0.4878 0.2728-0.0000 ( 5430 PWs) bands (ev): -17.9528 -17.9528 -17.8495 -17.8495 -13.8381 -13.8381 -13.4867 -13.4867 -6.6779 -6.6779 -5.9535 -5.9535 -4.7475 -4.7475 -4.4666 -4.4666 -4.2443 -4.2443 -4.0742 -4.0742 -2.1204 -2.1204 -1.9822 -1.9822 -1.5415 -1.5415 -1.5095 -1.5095 1.0470 1.0470 1.8591 1.8591 6.7219 6.7219 6.8874 6.8874 k =-0.5000 0.2796-0.0000 ( 5432 PWs) bands (ev): -17.9527 -17.9527 -17.8495 -17.8495 -13.8380 -13.8380 -13.4867 -13.4867 -6.6778 -6.6778 -5.9535 -5.9535 -4.7483 -4.7483 -4.4671 -4.4671 -4.2445 -4.2445 -4.0743 -4.0743 -2.1211 -2.1211 -1.9823 -1.9823 -1.5417 -1.5417 -1.5096 -1.5096 1.0471 1.0471 1.8590 1.8590 6.7226 6.7226 6.8957 6.8957 k =-0.5000 0.2796-0.0000 ( 5432 PWs) bands (ev): -17.9527 -17.9527 -17.8495 -17.8495 -13.8380 -13.8380 -13.4867 -13.4867 -6.6778 -6.6778 -5.9535 -5.9535 -4.7483 -4.7483 -4.4671 -4.4671 -4.2445 -4.2445 -4.0743 -4.0743 -2.1211 -2.1211 -1.9823 -1.9823 -1.5417 -1.5417 -1.5096 -1.5096 1.0471 1.0471 1.8590 1.8590 6.7226 6.7226 6.8957 6.8957 k =-0.4931 0.2919-0.0000 ( 5432 PWs) bands (ev): -17.9526 -17.9526 -17.8495 -17.8495 -13.8378 -13.8378 -13.4869 -13.4869 -6.6776 -6.6776 -5.9540 -5.9540 -4.7479 -4.7479 -4.4669 -4.4669 -4.2453 -4.2453 -4.0751 -4.0751 -2.1207 -2.1207 -1.9820 -1.9820 -1.5418 -1.5418 -1.5097 -1.5097 1.0477 1.0477 1.8586 1.8586 6.7245 6.7245 6.8954 6.8954 k =-0.4863 0.3042-0.0000 ( 5428 PWs) bands (ev): -17.9523 -17.9523 -17.8495 -17.8495 -13.8374 -13.8374 -13.4875 -13.4875 -6.6770 -6.6770 -5.9555 -5.9555 -4.7467 -4.7467 -4.4662 -4.4662 -4.2477 -4.2477 -4.0778 -4.0778 -2.1197 -2.1197 -1.9811 -1.9811 -1.5421 -1.5421 -1.5101 -1.5101 1.0493 1.0493 1.8575 1.8575 6.7303 6.7303 6.8943 6.8943 k =-0.4794 0.3164-0.0000 ( 5422 PWs) bands (ev): -17.9518 -17.9518 -17.8495 -17.8495 -13.8367 -13.8367 -13.4885 -13.4885 -6.6760 -6.6760 -5.9580 -5.9580 -4.7445 -4.7445 -4.4650 -4.4650 -4.2517 -4.2517 -4.0822 -4.0822 -2.1180 -2.1180 -1.9796 -1.9796 -1.5426 -1.5426 -1.5107 -1.5107 1.0521 1.0521 1.8557 1.8557 6.7400 6.7400 6.8926 6.8926 k =-0.4725 0.3287-0.0000 ( 5430 PWs) bands (ev): -17.9512 -17.9512 -17.8495 -17.8495 -13.8356 -13.8356 -13.4899 -13.4899 -6.6745 -6.6745 -5.9615 -5.9615 -4.7416 -4.7416 -4.4634 -4.4634 -4.2571 -4.2571 -4.0882 -4.0882 -2.1156 -2.1156 -1.9777 -1.9777 -1.5434 -1.5434 -1.5115 -1.5115 1.0559 1.0559 1.8532 1.8532 6.7536 6.7536 6.8902 6.8902 k =-0.4656 0.3410-0.0000 ( 5422 PWs) bands (ev): -17.9503 -17.9503 -17.8495 -17.8495 -13.8343 -13.8343 -13.4917 -13.4917 -6.6727 -6.6727 -5.9660 -5.9660 -4.7378 -4.7378 -4.4613 -4.4613 -4.2640 -4.2640 -4.0959 -4.0959 -2.1126 -2.1126 -1.9752 -1.9752 -1.5444 -1.5444 -1.5126 -1.5126 1.0608 1.0608 1.8499 1.8499 6.7711 6.7711 6.8872 6.8872 k =-0.4588 0.3533-0.0000 ( 5430 PWs) bands (ev): -17.9493 -17.9493 -17.8496 -17.8496 -13.8327 -13.8327 -13.4939 -13.4939 -6.6705 -6.6705 -5.9715 -5.9715 -4.7333 -4.7333 -4.4588 -4.4588 -4.2721 -4.2721 -4.1051 -4.1051 -2.1089 -2.1089 -1.9723 -1.9723 -1.5458 -1.5458 -1.5139 -1.5139 1.0669 1.0669 1.8461 1.8461 6.7925 6.7925 6.8835 6.8835 k =-0.4519 0.3656-0.0000 ( 5430 PWs) bands (ev): -17.9481 -17.9481 -17.8496 -17.8496 -13.8309 -13.8309 -13.4965 -13.4965 -6.6679 -6.6679 -5.9779 -5.9779 -4.7279 -4.7279 -4.4560 -4.4560 -4.2814 -4.2814 -4.1157 -4.1157 -2.1045 -2.1045 -1.9690 -1.9690 -1.5476 -1.5476 -1.5154 -1.5154 1.0741 1.0741 1.8416 1.8416 6.8177 6.8177 6.8793 6.8793 k =-0.4450 0.3779-0.0000 ( 5426 PWs) bands (ev): -17.9467 -17.9467 -17.8497 -17.8497 -13.8287 -13.8287 -13.4995 -13.4995 -6.6648 -6.6648 -5.9853 -5.9853 -4.7217 -4.7217 -4.4528 -4.4528 -4.2916 -4.2916 -4.1277 -4.1277 -2.0995 -2.0995 -1.9654 -1.9654 -1.5498 -1.5498 -1.5171 -1.5171 1.0824 1.0824 1.8365 1.8365 6.8467 6.8467 6.8745 6.8745 k =-0.4381 0.3902-0.0000 ( 5426 PWs) bands (ev): -17.9452 -17.9452 -17.8498 -17.8498 -13.8263 -13.8263 -13.5028 -13.5028 -6.6614 -6.6614 -5.9937 -5.9937 -4.7148 -4.7148 -4.4494 -4.4494 -4.3025 -4.3025 -4.1408 -4.1408 -2.0939 -2.0939 -1.9616 -1.9616 -1.5527 -1.5527 -1.5188 -1.5188 1.0919 1.0919 1.8308 1.8308 6.8688 6.8688 6.8800 6.8800 k =-0.4313 0.4025-0.0000 ( 5435 PWs) bands (ev): -17.9435 -17.9435 -17.8500 -17.8500 -13.8236 -13.8236 -13.5065 -13.5065 -6.6575 -6.6575 -6.0030 -6.0030 -4.7071 -4.7071 -4.4458 -4.4458 -4.3140 -4.3140 -4.1550 -4.1550 -2.0876 -2.0876 -1.9576 -1.9576 -1.5562 -1.5562 -1.5207 -1.5207 1.1025 1.1025 1.8246 1.8246 6.8633 6.8633 6.9162 6.9162 k =-0.4244 0.4148-0.0000 ( 5435 PWs) bands (ev): -17.9416 -17.9416 -17.8501 -17.8501 -13.8206 -13.8206 -13.5106 -13.5106 -6.6532 -6.6532 -6.0131 -6.0131 -4.6986 -4.6986 -4.4422 -4.4422 -4.3257 -4.3257 -4.1700 -4.1700 -2.0808 -2.0808 -1.9535 -1.9535 -1.5604 -1.5604 -1.5225 -1.5225 1.1142 1.1142 1.8179 1.8179 6.8573 6.8573 6.9561 6.9561 k =-0.4175 0.4271-0.0000 ( 5431 PWs) bands (ev): -17.9397 -17.9397 -17.8503 -17.8503 -13.8173 -13.8173 -13.5150 -13.5150 -6.6484 -6.6484 -6.0242 -6.0242 -4.6895 -4.6895 -4.4388 -4.4388 -4.3372 -4.3372 -4.1859 -4.1859 -2.0734 -2.0734 -1.9494 -1.9494 -1.5654 -1.5654 -1.5243 -1.5243 1.1270 1.1270 1.8107 1.8107 6.8510 6.8510 6.9994 6.9994 k =-0.4106 0.4394-0.0000 ( 5439 PWs) bands (ev): -17.9376 -17.9376 -17.8506 -17.8506 -13.8138 -13.8138 -13.5198 -13.5198 -6.6432 -6.6432 -6.0361 -6.0361 -4.6797 -4.6797 -4.4361 -4.4361 -4.3481 -4.3481 -4.2024 -4.2024 -2.0654 -2.0654 -1.9453 -1.9453 -1.5712 -1.5712 -1.5260 -1.5260 1.1408 1.1408 1.8032 1.8032 6.8445 6.8445 7.0458 7.0458 k =-0.4038 0.4517-0.0000 ( 5445 PWs) bands (ev): -17.9354 -17.9354 -17.8509 -17.8509 -13.8101 -13.8101 -13.5249 -13.5249 -6.6376 -6.6376 -6.0489 -6.0489 -4.6692 -4.6692 -4.4345 -4.4345 -4.3576 -4.3576 -4.2194 -4.2194 -2.0570 -2.0570 -1.9412 -1.9412 -1.5778 -1.5778 -1.5277 -1.5277 1.1556 1.1556 1.7952 1.7952 6.8379 6.8379 7.0949 7.0949 k =-0.3969 0.4640-0.0000 ( 5439 PWs) bands (ev): -17.9330 -17.9330 -17.8513 -17.8513 -13.8061 -13.8061 -13.5303 -13.5303 -6.6316 -6.6316 -6.0624 -6.0624 -4.6582 -4.6582 -4.4349 -4.4349 -4.3647 -4.3647 -4.2366 -4.2366 -2.0480 -2.0480 -1.9373 -1.9373 -1.5852 -1.5852 -1.5293 -1.5293 1.1713 1.1713 1.7868 1.7868 6.8314 6.8314 7.1465 7.1465 k =-0.3900 0.4763-0.0000 ( 5439 PWs) bands (ev): -17.9306 -17.9306 -17.8518 -17.8518 -13.8019 -13.8019 -13.5360 -13.5360 -6.6250 -6.6250 -6.0767 -6.0767 -4.6465 -4.6465 -4.4380 -4.4380 -4.3687 -4.3687 -4.2541 -4.2541 -2.0385 -2.0385 -1.9334 -1.9334 -1.5933 -1.5933 -1.5309 -1.5309 1.1880 1.1880 1.7781 1.7781 6.8251 6.8251 7.2002 7.2002 k =-0.3831 0.4886-0.0000 ( 5427 PWs) bands (ev): -17.9282 -17.9282 -17.8523 -17.8523 -13.7974 -13.7974 -13.5420 -13.5420 -6.6180 -6.6180 -6.0918 -6.0918 -4.6343 -4.6343 -4.4439 -4.4439 -4.3695 -4.3695 -4.2715 -4.2715 -2.0286 -2.0286 -1.9296 -1.9296 -1.6021 -1.6021 -1.5324 -1.5324 1.2054 1.2054 1.7691 1.7691 6.8190 6.8190 7.2555 7.2555 k =-0.3763 0.5008-0.0000 ( 5433 PWs) bands (ev): -17.9256 -17.9256 -17.8530 -17.8530 -13.7927 -13.7927 -13.5483 -13.5483 -6.6106 -6.6106 -6.1074 -6.1074 -4.6217 -4.6217 -4.4519 -4.4519 -4.3677 -4.3677 -4.2887 -4.2887 -2.0182 -2.0182 -1.9260 -1.9260 -1.6114 -1.6114 -1.5339 -1.5339 1.2235 1.2235 1.7598 1.7598 6.8135 6.8135 7.3118 7.3118 k =-0.3694 0.5131-0.0000 ( 5429 PWs) bands (ev): -17.9230 -17.9230 -17.8537 -17.8537 -13.7878 -13.7878 -13.5548 -13.5548 -6.6026 -6.6026 -6.1237 -6.1237 -4.6086 -4.6086 -4.4611 -4.4611 -4.3643 -4.3643 -4.3053 -4.3053 -2.0076 -2.0076 -1.9224 -1.9224 -1.6212 -1.6212 -1.5354 -1.5354 1.2423 1.2423 1.7501 1.7501 6.8085 6.8085 7.3687 7.3687 k =-0.3625 0.5254-0.0000 ( 5439 PWs) bands (ev): -17.9204 -17.9204 -17.8545 -17.8545 -13.7827 -13.7827 -13.5616 -13.5616 -6.5942 -6.5942 -6.1406 -6.1406 -4.5952 -4.5952 -4.4706 -4.4706 -4.3606 -4.3606 -4.3206 -4.3206 -1.9965 -1.9965 -1.9189 -1.9189 -1.6315 -1.6315 -1.5369 -1.5369 1.2616 1.2616 1.7401 1.7401 6.8043 6.8043 7.4255 7.4255 k =-0.3557 0.5377-0.0000 ( 5447 PWs) bands (ev): -17.9177 -17.9177 -17.8554 -17.8554 -13.7773 -13.7773 -13.5687 -13.5687 -6.5853 -6.5853 -6.1580 -6.1580 -4.5815 -4.5815 -4.4801 -4.4801 -4.3595 -4.3595 -4.3319 -4.3319 -1.9853 -1.9853 -1.9154 -1.9154 -1.6420 -1.6420 -1.5384 -1.5384 1.2813 1.2813 1.7298 1.7298 6.8010 6.8010 7.4815 7.4815 k =-0.3488 0.5500-0.0000 ( 5447 PWs) bands (ev): -17.9150 -17.9150 -17.8565 -17.8565 -13.7718 -13.7718 -13.5759 -13.5759 -6.5759 -6.5759 -6.1758 -6.1758 -4.5678 -4.5678 -4.4890 -4.4890 -4.3662 -4.3662 -4.3342 -4.3342 -1.9738 -1.9738 -1.9118 -1.9118 -1.6527 -1.6527 -1.5399 -1.5399 1.3013 1.3013 1.7192 1.7192 6.7987 6.7987 7.5361 7.5361 k =-0.3419 0.5623-0.0000 ( 5443 PWs) bands (ev): -17.9123 -17.9123 -17.8577 -17.8577 -13.7661 -13.7661 -13.5834 -13.5834 -6.5660 -6.5660 -6.1941 -6.1941 -4.5542 -4.5542 -4.4971 -4.4971 -4.3783 -4.3783 -4.3299 -4.3299 -1.9623 -1.9623 -1.9079 -1.9079 -1.6635 -1.6635 -1.5414 -1.5414 1.3217 1.3217 1.7083 1.7083 6.7977 6.7977 7.5884 7.5884 k =-0.3350 0.5746-0.0000 ( 5439 PWs) bands (ev): -17.9097 -17.9097 -17.8590 -17.8590 -13.7602 -13.7602 -13.5910 -13.5910 -6.5555 -6.5555 -6.2126 -6.2126 -4.5415 -4.5415 -4.5036 -4.5036 -4.3914 -4.3914 -4.3233 -4.3233 -1.9509 -1.9509 -1.9036 -1.9036 -1.6743 -1.6743 -1.5430 -1.5430 1.3421 1.3421 1.6970 1.6970 6.7979 6.7979 7.6376 7.6376 k =-0.3282 0.5869-0.0000 ( 5437 PWs) bands (ev): -17.9070 -17.9070 -17.8604 -17.8604 -13.7542 -13.7542 -13.5988 -13.5988 -6.5446 -6.5446 -6.2315 -6.2315 -4.5317 -4.5317 -4.5069 -4.5069 -4.4037 -4.4037 -4.3159 -4.3159 -1.9399 -1.9399 -1.8987 -1.8987 -1.6849 -1.6849 -1.5446 -1.5446 1.3626 1.3626 1.6853 1.6853 6.7997 6.7997 7.6826 7.6826 k =-0.3282 0.5869-0.0000 ( 5437 PWs) bands (ev): -17.9070 -17.9070 -17.8604 -17.8604 -13.7542 -13.7542 -13.5988 -13.5988 -6.5446 -6.5446 -6.2315 -6.2315 -4.5317 -4.5317 -4.5069 -4.5069 -4.4037 -4.4037 -4.3159 -4.3159 -1.9399 -1.9399 -1.8987 -1.8987 -1.6849 -1.6849 -1.5446 -1.5446 1.3626 1.3626 1.6853 1.6853 6.7997 6.7997 7.6826 7.6826 k =-0.3282 0.5869 0.0137 ( 5439 PWs) bands (ev): -17.9069 -17.9069 -17.8605 -17.8605 -13.7539 -13.7539 -13.5991 -13.5991 -6.5439 -6.5439 -6.2318 -6.2318 -4.5318 -4.5318 -4.5072 -4.5072 -4.4041 -4.4041 -4.3163 -4.3163 -1.9391 -1.9391 -1.8978 -1.8978 -1.6842 -1.6842 -1.5452 -1.5452 1.3624 1.3624 1.6841 1.6841 6.8017 6.8017 7.6846 7.6846 k =-0.3282 0.5869 0.0274 ( 5450 PWs) bands (ev): -17.9067 -17.9067 -17.8608 -17.8608 -13.7530 -13.7530 -13.6000 -13.6000 -6.5417 -6.5417 -6.2330 -6.2330 -4.5322 -4.5322 -4.5080 -4.5080 -4.4054 -4.4054 -4.3175 -4.3175 -1.9367 -1.9367 -1.8951 -1.8951 -1.6821 -1.6821 -1.5471 -1.5471 1.3618 1.3618 1.6805 1.6805 6.8075 6.8075 7.6906 7.6906 k =-0.3282 0.5869 0.0411 ( 5449 PWs) bands (ev): -17.9063 -17.9063 -17.8612 -17.8612 -13.7516 -13.7516 -13.6015 -13.6015 -6.5381 -6.5381 -6.2350 -6.2350 -4.5331 -4.5331 -4.5089 -4.5089 -4.4076 -4.4076 -4.3195 -4.3195 -1.9328 -1.9328 -1.8905 -1.8905 -1.6787 -1.6787 -1.5503 -1.5503 1.3608 1.3608 1.6746 1.6746 6.8173 6.8173 7.7006 7.7006 k =-0.3282 0.5869 0.0548 ( 5451 PWs) bands (ev): -17.9057 -17.9057 -17.8618 -17.8618 -13.7496 -13.7496 -13.6036 -13.6036 -6.5331 -6.5331 -6.2378 -6.2378 -4.5348 -4.5348 -4.5096 -4.5096 -4.4106 -4.4106 -4.3223 -4.3223 -1.9274 -1.9274 -1.8842 -1.8842 -1.6742 -1.6742 -1.5548 -1.5548 1.3595 1.3595 1.6665 1.6665 6.8310 6.8310 7.7143 7.7143 k =-0.3282 0.5869 0.0686 ( 5449 PWs) bands (ev): -17.9049 -17.9049 -17.8626 -17.8626 -13.7471 -13.7471 -13.6062 -13.6062 -6.5268 -6.5268 -6.2413 -6.2413 -4.5375 -4.5375 -4.5096 -4.5096 -4.4144 -4.4144 -4.3258 -4.3258 -1.9206 -1.9206 -1.8761 -1.8761 -1.6691 -1.6691 -1.5603 -1.5603 1.3582 1.3582 1.6562 1.6562 6.8485 6.8485 7.7315 7.7315 k =-0.3282 0.5869 0.0823 ( 5447 PWs) bands (ev): -17.9040 -17.9040 -17.8636 -17.8636 -13.7440 -13.7440 -13.6094 -13.6094 -6.5192 -6.5192 -6.2458 -6.2458 -4.5411 -4.5411 -4.5088 -4.5088 -4.4190 -4.4190 -4.3301 -4.3301 -1.9124 -1.9124 -1.8663 -1.8663 -1.6636 -1.6636 -1.5670 -1.5670 1.3571 1.3571 1.6440 1.6440 6.8698 6.8698 7.7520 7.7520 k =-0.3282 0.5869 0.0960 ( 5444 PWs) bands (ev): -17.9029 -17.9029 -17.8647 -17.8647 -13.7404 -13.7404 -13.6131 -13.6131 -6.5104 -6.5104 -6.2511 -6.2511 -4.5452 -4.5452 -4.5076 -4.5076 -4.4241 -4.4241 -4.3350 -4.3350 -1.9030 -1.9030 -1.8550 -1.8550 -1.6581 -1.6581 -1.5746 -1.5746 1.3563 1.3563 1.6299 1.6299 6.8947 6.8947 7.7754 7.7754 k =-0.3282 0.5869 0.1097 ( 5439 PWs) bands (ev): -17.9017 -17.9017 -17.8660 -17.8660 -13.7363 -13.7363 -13.6173 -13.6173 -6.5005 -6.5005 -6.2573 -6.2573 -4.5494 -4.5494 -4.5061 -4.5061 -4.4294 -4.4294 -4.3405 -4.3405 -1.8924 -1.8924 -1.8423 -1.8423 -1.6532 -1.6532 -1.5830 -1.5830 1.3562 1.3562 1.6143 1.6143 6.9234 6.9234 7.8014 7.8014 k =-0.3282 0.5869 0.1234 ( 5441 PWs) bands (ev): -17.9003 -17.9003 -17.8674 -17.8674 -13.7318 -13.7318 -13.6219 -13.6219 -6.4896 -6.4896 -6.2645 -6.2645 -4.5534 -4.5534 -4.5050 -4.5050 -4.4345 -4.4345 -4.3466 -4.3466 -1.8809 -1.8809 -1.8285 -1.8285 -1.6493 -1.6493 -1.5919 -1.5919 1.3569 1.3569 1.5973 1.5973 6.9556 6.9556 7.8294 7.8294 k =-0.3282 0.5869 0.1371 ( 5443 PWs) bands (ev): -17.8988 -17.8988 -17.8689 -17.8689 -13.7269 -13.7269 -13.6270 -13.6270 -6.4777 -6.4777 -6.2725 -6.2725 -4.5569 -4.5569 -4.5047 -4.5047 -4.4387 -4.4387 -4.3531 -4.3531 -1.8685 -1.8685 -1.8138 -1.8138 -1.6470 -1.6470 -1.6009 -1.6009 1.3587 1.3587 1.5792 1.5792 6.9912 6.9912 7.8568 7.8569 k =-0.3282 0.5869 0.1508 ( 5448 PWs) bands (ev): -17.8973 -17.8973 -17.8705 -17.8705 -13.7216 -13.7216 -13.6324 -13.6324 -6.4651 -6.4651 -6.2815 -6.2815 -4.5596 -4.5596 -4.5058 -4.5058 -4.4415 -4.4415 -4.3601 -4.3601 -1.8553 -1.8553 -1.7987 -1.7987 -1.6469 -1.6469 -1.6095 -1.6095 1.3618 1.3618 1.5603 1.5603 7.0301 7.0301 7.8056 7.8056 k =-0.3282 0.5869 0.1645 ( 5454 PWs) bands (ev): -17.8956 -17.8956 -17.8723 -17.8723 -13.7159 -13.7159 -13.6382 -13.6382 -6.4518 -6.4518 -6.2913 -6.2913 -4.5613 -4.5613 -4.5088 -4.5088 -4.4422 -4.4422 -4.3673 -4.3673 -1.8415 -1.8415 -1.7837 -1.7837 -1.6496 -1.6496 -1.6171 -1.6171 1.3665 1.3665 1.5409 1.5409 7.0723 7.0723 7.7469 7.7469 k =-0.3282 0.5869 0.1782 ( 5452 PWs) bands (ev): -17.8938 -17.8938 -17.8741 -17.8741 -13.7100 -13.7100 -13.6443 -13.6443 -6.4380 -6.4380 -6.3020 -6.3020 -4.5618 -4.5618 -4.5135 -4.5135 -4.4407 -4.4407 -4.3749 -4.3749 -1.8273 -1.8273 -1.7696 -1.7696 -1.6549 -1.6549 -1.6234 -1.6234 1.3727 1.3727 1.5212 1.5212 7.1175 7.1175 7.6865 7.6865 k =-0.3282 0.5869 0.1920 ( 5453 PWs) bands (ev): -17.8919 -17.8919 -17.8760 -17.8760 -13.7037 -13.7037 -13.6506 -13.6506 -6.4239 -6.4239 -6.3136 -6.3136 -4.5611 -4.5611 -4.5196 -4.5196 -4.4374 -4.4374 -4.3826 -4.3826 -1.8129 -1.8129 -1.7575 -1.7575 -1.6613 -1.6613 -1.6293 -1.6293 1.3807 1.3807 1.5017 1.5017 7.1656 7.1656 7.6251 7.6251 k =-0.3282 0.5869 0.2057 ( 5445 PWs) bands (ev): -17.8900 -17.8900 -17.8779 -17.8779 -13.6973 -13.6973 -13.6571 -13.6571 -6.4094 -6.4094 -6.3258 -6.3258 -4.5592 -4.5592 -4.5264 -4.5264 -4.4327 -4.4327 -4.3904 -4.3904 -1.7984 -1.7984 -1.7492 -1.7492 -1.6662 -1.6662 -1.6354 -1.6354 1.3906 1.3906 1.4825 1.4825 7.2164 7.2164 7.5635 7.5635 k =-0.3282 0.5869 0.2194 ( 5450 PWs) bands (ev): -17.8880 -17.8880 -17.8799 -17.8799 -13.6907 -13.6907 -13.6637 -13.6637 -6.3949 -6.3949 -6.3388 -6.3388 -4.5560 -4.5560 -4.5334 -4.5334 -4.4269 -4.4269 -4.3981 -4.3981 -1.7843 -1.7843 -1.7466 -1.7466 -1.6674 -1.6674 -1.6423 -1.6423 1.4021 1.4021 1.4641 1.4641 7.2697 7.2697 7.5022 7.5022 k =-0.3282 0.5869 0.2331 ( 5456 PWs) bands (ev): -17.8860 -17.8860 -17.8819 -17.8819 -13.6840 -13.6840 -13.6705 -13.6705 -6.3805 -6.3805 -6.3523 -6.3523 -4.5517 -4.5517 -4.5402 -4.5402 -4.4203 -4.4203 -4.4058 -4.4058 -1.7710 -1.7710 -1.7505 -1.7505 -1.6641 -1.6641 -1.6499 -1.6499 1.4154 1.4154 1.4466 1.4466 7.3252 7.3252 7.4418 7.4418 k =-0.3282 0.5869 0.2468 ( 5464 PWs) bands (ev): -17.8841 -17.8841 -17.8839 -17.8839 -13.6773 -13.6773 -13.6772 -13.6772 -6.3663 -6.3663 -6.3661 -6.3661 -4.5464 -4.5464 -4.5464 -4.5464 -4.4133 -4.4133 -4.4132 -4.4132 -1.7592 -1.7592 -1.7592 -1.7592 -1.6576 -1.6576 -1.6576 -1.6576 1.4302 1.4302 1.4304 1.4304 7.3827 7.3827 7.3827 7.3827 k =-0.3282 0.5869 0.2468 ( 5464 PWs) bands (ev): -17.8841 -17.8841 -17.8839 -17.8839 -13.6773 -13.6773 -13.6772 -13.6772 -6.3663 -6.3663 -6.3661 -6.3661 -4.5464 -4.5464 -4.5464 -4.5464 -4.4133 -4.4133 -4.4132 -4.4132 -1.7592 -1.7592 -1.7592 -1.7592 -1.6576 -1.6576 -1.6576 -1.6576 1.4302 1.4302 1.4304 1.4304 7.3827 7.3827 7.3827 7.3827 k =-0.3350 0.5746 0.2468 ( 5468 PWs) bands (ev): -17.8847 -17.8847 -17.8845 -17.8845 -13.6765 -13.6765 -13.6765 -13.6765 -6.3648 -6.3648 -6.3646 -6.3646 -4.5323 -4.5323 -4.5323 -4.5323 -4.4230 -4.4230 -4.4229 -4.4229 -1.7645 -1.7645 -1.7645 -1.7645 -1.6623 -1.6623 -1.6623 -1.6623 1.4328 1.4328 1.4330 1.4330 7.3816 7.3816 7.3816 7.3816 k =-0.3419 0.5623 0.2468 ( 5460 PWs) bands (ev): -17.8855 -17.8855 -17.8853 -17.8853 -13.6757 -13.6757 -13.6757 -13.6757 -6.3632 -6.3632 -6.3631 -6.3631 -4.5193 -4.5193 -4.5192 -4.5192 -4.4304 -4.4304 -4.4303 -4.4303 -1.7698 -1.7698 -1.7698 -1.7698 -1.6671 -1.6671 -1.6671 -1.6671 1.4354 1.4354 1.4355 1.4355 7.3816 7.3816 7.3816 7.3816 k =-0.3488 0.5500 0.2468 ( 5452 PWs) bands (ev): -17.8863 -17.8863 -17.8861 -17.8861 -13.6749 -13.6749 -13.6749 -13.6749 -6.3616 -6.3616 -6.3615 -6.3615 -4.5092 -4.5092 -4.5092 -4.5092 -4.4337 -4.4337 -4.4337 -4.4337 -1.7750 -1.7750 -1.7750 -1.7750 -1.6720 -1.6720 -1.6720 -1.6720 1.4378 1.4378 1.4380 1.4380 7.3825 7.3825 7.3825 7.3825 k =-0.3557 0.5377 0.2468 ( 5462 PWs) bands (ev): -17.8871 -17.8871 -17.8869 -17.8869 -13.6742 -13.6742 -13.6741 -13.6741 -6.3600 -6.3600 -6.3598 -6.3598 -4.5046 -4.5046 -4.5046 -4.5046 -4.4305 -4.4305 -4.4304 -4.4304 -1.7802 -1.7802 -1.7802 -1.7802 -1.6771 -1.6771 -1.6770 -1.6770 1.4401 1.4401 1.4403 1.4403 7.3842 7.3842 7.3842 7.3842 k =-0.3625 0.5254 0.2468 ( 5464 PWs) bands (ev): -17.8881 -17.8881 -17.8879 -17.8879 -13.6734 -13.6734 -13.6734 -13.6734 -6.3583 -6.3583 -6.3581 -6.3581 -4.5061 -4.5061 -4.5061 -4.5061 -4.4202 -4.4202 -4.4202 -4.4202 -1.7852 -1.7852 -1.7852 -1.7852 -1.6822 -1.6822 -1.6822 -1.6822 1.4423 1.4423 1.4424 1.4424 7.3866 7.3866 7.3866 7.3866 k =-0.3694 0.5131 0.2468 ( 5464 PWs) bands (ev): -17.8890 -17.8890 -17.8888 -17.8888 -13.6727 -13.6727 -13.6727 -13.6727 -6.3566 -6.3566 -6.3564 -6.3564 -4.5118 -4.5118 -4.5117 -4.5117 -4.4051 -4.4051 -4.4050 -4.4050 -1.7902 -1.7902 -1.7902 -1.7902 -1.6874 -1.6874 -1.6874 -1.6874 1.4442 1.4442 1.4443 1.4443 7.3897 7.3897 7.3897 7.3897 k =-0.3763 0.5008 0.2468 ( 5468 PWs) bands (ev): -17.8900 -17.8900 -17.8898 -17.8898 -13.6720 -13.6720 -13.6720 -13.6720 -6.3549 -6.3549 -6.3547 -6.3547 -4.5194 -4.5194 -4.5194 -4.5194 -4.3871 -4.3871 -4.3871 -4.3871 -1.7951 -1.7951 -1.7951 -1.7951 -1.6927 -1.6927 -1.6927 -1.6927 1.4459 1.4459 1.4460 1.4460 7.3932 7.3932 7.3932 7.3932 k =-0.3831 0.4886 0.2468 ( 5462 PWs) bands (ev): -17.8910 -17.8910 -17.8908 -17.8908 -13.6713 -13.6713 -13.6713 -13.6713 -6.3531 -6.3531 -6.3530 -6.3530 -4.5280 -4.5280 -4.5279 -4.5279 -4.3677 -4.3677 -4.3677 -4.3677 -1.7998 -1.7998 -1.7998 -1.7998 -1.6980 -1.6980 -1.6980 -1.6980 1.4473 1.4473 1.4475 1.4475 7.3970 7.3970 7.3970 7.3970 k =-0.3900 0.4763 0.2468 ( 5466 PWs) bands (ev): -17.8921 -17.8921 -17.8919 -17.8919 -13.6707 -13.6707 -13.6707 -13.6707 -6.3514 -6.3514 -6.3512 -6.3512 -4.5368 -4.5368 -4.5368 -4.5368 -4.3475 -4.3475 -4.3475 -4.3475 -1.8045 -1.8045 -1.8045 -1.8045 -1.7034 -1.7034 -1.7033 -1.7033 1.4486 1.4486 1.4487 1.4487 7.4012 7.4012 7.4012 7.4012 k =-0.3969 0.4640 0.2468 ( 5454 PWs) bands (ev): -17.8931 -17.8931 -17.8929 -17.8929 -13.6701 -13.6701 -13.6700 -13.6700 -6.3496 -6.3496 -6.3495 -6.3495 -4.5456 -4.5456 -4.5456 -4.5456 -4.3270 -4.3270 -4.3270 -4.3270 -1.8089 -1.8089 -1.8089 -1.8089 -1.7086 -1.7086 -1.7086 -1.7086 1.4495 1.4495 1.4497 1.4497 7.4055 7.4055 7.4055 7.4055 k =-0.4038 0.4517 0.2468 ( 5454 PWs) bands (ev): -17.8941 -17.8941 -17.8939 -17.8939 -13.6695 -13.6695 -13.6694 -13.6694 -6.3479 -6.3479 -6.3478 -6.3478 -4.5542 -4.5542 -4.5542 -4.5542 -4.3066 -4.3066 -4.3066 -4.3066 -1.8133 -1.8133 -1.8133 -1.8133 -1.7139 -1.7139 -1.7138 -1.7138 1.4502 1.4502 1.4504 1.4504 7.4098 7.4098 7.4098 7.4098 k =-0.4106 0.4394 0.2468 ( 5438 PWs) bands (ev): -17.8951 -17.8951 -17.8949 -17.8949 -13.6689 -13.6689 -13.6689 -13.6689 -6.3462 -6.3462 -6.3461 -6.3461 -4.5625 -4.5625 -4.5624 -4.5624 -4.2864 -4.2864 -4.2864 -4.2864 -1.8174 -1.8174 -1.8174 -1.8174 -1.7190 -1.7190 -1.7190 -1.7190 1.4507 1.4507 1.4509 1.4509 7.4142 7.4142 7.4142 7.4142 k =-0.4175 0.4271 0.2468 ( 5442 PWs) bands (ev): -17.8961 -17.8961 -17.8959 -17.8959 -13.6684 -13.6684 -13.6683 -13.6683 -6.3446 -6.3446 -6.3445 -6.3445 -4.5703 -4.5703 -4.5703 -4.5703 -4.2668 -4.2668 -4.2668 -4.2668 -1.8214 -1.8214 -1.8214 -1.8214 -1.7240 -1.7240 -1.7239 -1.7239 1.4510 1.4510 1.4512 1.4512 7.4182 7.4182 7.4182 7.4182 k =-0.4244 0.4148 0.2468 ( 5436 PWs) bands (ev): -17.8970 -17.8970 -17.8968 -17.8968 -13.6679 -13.6679 -13.6679 -13.6679 -6.3431 -6.3431 -6.3429 -6.3429 -4.5777 -4.5777 -4.5776 -4.5776 -4.2478 -4.2478 -4.2478 -4.2478 -1.8252 -1.8252 -1.8252 -1.8252 -1.7288 -1.7288 -1.7287 -1.7287 1.4511 1.4511 1.4512 1.4512 7.4150 7.4150 7.4150 7.4150 k =-0.4313 0.4025 0.2468 ( 5452 PWs) bands (ev): -17.8979 -17.8979 -17.8977 -17.8977 -13.6674 -13.6674 -13.6674 -13.6674 -6.3416 -6.3416 -6.3414 -6.3414 -4.5846 -4.5846 -4.5845 -4.5845 -4.2298 -4.2298 -4.2298 -4.2298 -1.8287 -1.8287 -1.8287 -1.8287 -1.7333 -1.7333 -1.7333 -1.7333 1.4510 1.4510 1.4512 1.4512 7.3782 7.3782 7.3782 7.3782 k =-0.4381 0.3902 0.2468 ( 5454 PWs) bands (ev): -17.8987 -17.8987 -17.8985 -17.8985 -13.6670 -13.6670 -13.6670 -13.6670 -6.3402 -6.3402 -6.3400 -6.3400 -4.5909 -4.5909 -4.5908 -4.5908 -4.2129 -4.2129 -4.2129 -4.2129 -1.8321 -1.8321 -1.8321 -1.8321 -1.7376 -1.7376 -1.7376 -1.7376 1.4508 1.4508 1.4509 1.4509 7.3427 7.3427 7.3427 7.3427 k =-0.4450 0.3779 0.2468 ( 5442 PWs) bands (ev): -17.8995 -17.8995 -17.8993 -17.8993 -13.6667 -13.6667 -13.6666 -13.6666 -6.3389 -6.3389 -6.3388 -6.3388 -4.5966 -4.5966 -4.5965 -4.5965 -4.1972 -4.1972 -4.1972 -4.1972 -1.8351 -1.8351 -1.8351 -1.8351 -1.7416 -1.7416 -1.7416 -1.7416 1.4505 1.4505 1.4506 1.4506 7.3109 7.3109 7.3110 7.3110 k =-0.4519 0.3656 0.2468 ( 5438 PWs) bands (ev): -17.9002 -17.9002 -17.9000 -17.9000 -13.6663 -13.6663 -13.6663 -13.6663 -6.3377 -6.3377 -6.3376 -6.3376 -4.6017 -4.6017 -4.6016 -4.6016 -4.1830 -4.1830 -4.1830 -4.1830 -1.8379 -1.8379 -1.8379 -1.8379 -1.7452 -1.7452 -1.7452 -1.7452 1.4501 1.4501 1.4502 1.4502 7.2830 7.2830 7.2830 7.2830 k =-0.4588 0.3533 0.2468 ( 5434 PWs) bands (ev): -17.9008 -17.9008 -17.9006 -17.9006 -13.6660 -13.6660 -13.6660 -13.6660 -6.3367 -6.3367 -6.3366 -6.3366 -4.6061 -4.6061 -4.6060 -4.6060 -4.1704 -4.1704 -4.1703 -4.1703 -1.8404 -1.8404 -1.8404 -1.8404 -1.7484 -1.7484 -1.7484 -1.7484 1.4496 1.4496 1.4498 1.4498 7.2588 7.2588 7.2588 7.2588 k =-0.4656 0.3410 0.2468 ( 5424 PWs) bands (ev): -17.9013 -17.9013 -17.9011 -17.9011 -13.6658 -13.6658 -13.6657 -13.6657 -6.3358 -6.3358 -6.3357 -6.3357 -4.6099 -4.6099 -4.6098 -4.6098 -4.1594 -4.1594 -4.1594 -4.1594 -1.8425 -1.8425 -1.8425 -1.8425 -1.7512 -1.7512 -1.7511 -1.7511 1.4492 1.4492 1.4494 1.4494 7.2385 7.2385 7.2385 7.2385 k =-0.4725 0.3287 0.2468 ( 5420 PWs) bands (ev): -17.9017 -17.9017 -17.9015 -17.9015 -13.6656 -13.6656 -13.6655 -13.6655 -6.3351 -6.3351 -6.3349 -6.3349 -4.6130 -4.6130 -4.6130 -4.6130 -4.1503 -4.1503 -4.1503 -4.1503 -1.8443 -1.8443 -1.8443 -1.8443 -1.7535 -1.7535 -1.7535 -1.7535 1.4488 1.4488 1.4490 1.4490 7.2219 7.2219 7.2219 7.2219 k =-0.4794 0.3164 0.2468 ( 5420 PWs) bands (ev): -17.9021 -17.9021 -17.9019 -17.9019 -13.6654 -13.6654 -13.6654 -13.6654 -6.3345 -6.3345 -6.3343 -6.3343 -4.6155 -4.6155 -4.6154 -4.6154 -4.1431 -4.1431 -4.1431 -4.1431 -1.8458 -1.8458 -1.8458 -1.8458 -1.7553 -1.7553 -1.7553 -1.7553 1.4485 1.4485 1.4487 1.4487 7.2091 7.2091 7.2091 7.2091 k =-0.4863 0.3042 0.2468 ( 5420 PWs) bands (ev): -17.9023 -17.9023 -17.9021 -17.9021 -13.6653 -13.6653 -13.6653 -13.6653 -6.3341 -6.3341 -6.3339 -6.3339 -4.6172 -4.6172 -4.6172 -4.6172 -4.1379 -4.1379 -4.1378 -4.1378 -1.8468 -1.8468 -1.8468 -1.8468 -1.7566 -1.7566 -1.7566 -1.7566 1.4483 1.4483 1.4484 1.4484 7.2000 7.2000 7.2000 7.2000 k =-0.4931 0.2919 0.2468 ( 5428 PWs) bands (ev): -17.9025 -17.9025 -17.9023 -17.9023 -13.6652 -13.6652 -13.6652 -13.6652 -6.3338 -6.3338 -6.3336 -6.3336 -4.6183 -4.6183 -4.6182 -4.6182 -4.1347 -4.1347 -4.1347 -4.1347 -1.8474 -1.8474 -1.8474 -1.8474 -1.7574 -1.7574 -1.7574 -1.7574 1.4481 1.4481 1.4483 1.4483 7.1945 7.1945 7.1945 7.1945 k =-0.5000 0.2796 0.2468 ( 5424 PWs) bands (ev): -17.9025 -17.9025 -17.9023 -17.9023 -13.6652 -13.6652 -13.6652 -13.6652 -6.3337 -6.3337 -6.3336 -6.3336 -4.6186 -4.6186 -4.6186 -4.6186 -4.1337 -4.1337 -4.1337 -4.1337 -1.8476 -1.8476 -1.8476 -1.8476 -1.7577 -1.7577 -1.7577 -1.7577 1.4480 1.4480 1.4482 1.4482 7.1927 7.1927 7.1927 7.1927 k =-0.5000 0.2796 0.2468 ( 5424 PWs) bands (ev): -17.9025 -17.9025 -17.9023 -17.9023 -13.6652 -13.6652 -13.6652 -13.6652 -6.3337 -6.3337 -6.3336 -6.3336 -4.6186 -4.6186 -4.6186 -4.6186 -4.1337 -4.1337 -4.1337 -4.1337 -1.8476 -1.8476 -1.8476 -1.8476 -1.7577 -1.7577 -1.7577 -1.7577 1.4480 1.4480 1.4482 1.4482 7.1927 7.1927 7.1927 7.1927 k =-0.5000 0.2796 0.2331 ( 5416 PWs) bands (ev): -17.9069 -17.9069 -17.8979 -17.8979 -13.6805 -13.6805 -13.6499 -13.6499 -6.3647 -6.3647 -6.3023 -6.3023 -4.6307 -4.6307 -4.6063 -4.6063 -4.1421 -4.1421 -4.1255 -4.1255 -1.8640 -1.8640 -1.8400 -1.8400 -1.7618 -1.7618 -1.7443 -1.7443 1.4133 1.4133 1.4830 1.4830 7.1687 7.1687 7.2118 7.2118 k =-0.5000 0.2796 0.2194 ( 5424 PWs) bands (ev): -17.9113 -17.9113 -17.8934 -17.8934 -13.6956 -13.6956 -13.6347 -13.6347 -6.3952 -6.3952 -6.2710 -6.2710 -4.6425 -4.6425 -4.5940 -4.5940 -4.1509 -4.1509 -4.1179 -4.1179 -1.8843 -1.8843 -1.8442 -1.8442 -1.7538 -1.7538 -1.7266 -1.7266 1.3789 1.3789 1.5177 1.5177 7.1405 7.1405 7.2258 7.2258 k =-0.5000 0.2796 0.2057 ( 5422 PWs) bands (ev): -17.9157 -17.9157 -17.8890 -17.8890 -13.7104 -13.7104 -13.6196 -13.6196 -6.4251 -6.4251 -6.2399 -6.2399 -4.6540 -4.6540 -4.5817 -4.5817 -4.1598 -4.1598 -4.1108 -4.1108 -1.9063 -1.9063 -1.8558 -1.8558 -1.7378 -1.7378 -1.7071 -1.7071 1.3449 1.3449 1.5520 1.5520 7.1087 7.1087 7.2344 7.2344 k =-0.5000 0.2796 0.1920 ( 5414 PWs) bands (ev): -17.9199 -17.9199 -17.8846 -17.8846 -13.7249 -13.7249 -13.6049 -13.6049 -6.4541 -6.4541 -6.2092 -6.2092 -4.6651 -4.6651 -4.5695 -4.5695 -4.1687 -4.1687 -4.1043 -4.1043 -1.9287 -1.9287 -1.8702 -1.8702 -1.7186 -1.7186 -1.6867 -1.6867 1.3118 1.3118 1.5856 1.5856 7.0743 7.0743 7.2369 7.2369 k =-0.5000 0.2796 0.1782 ( 5416 PWs) bands (ev): -17.9240 -17.9240 -17.8804 -17.8804 -13.7388 -13.7388 -13.5905 -13.5905 -6.4820 -6.4820 -6.1792 -6.1792 -4.6757 -4.6757 -4.5575 -4.5575 -4.1775 -4.1775 -4.0985 -4.0985 -1.9511 -1.9511 -1.8850 -1.8850 -1.6985 -1.6985 -1.6663 -1.6663 1.2796 1.2796 1.6183 1.6183 7.0381 7.0381 7.2022 7.2022 k =-0.5000 0.2796 0.1645 ( 5420 PWs) bands (ev): -17.9279 -17.9279 -17.8763 -17.8763 -13.7522 -13.7522 -13.5768 -13.5768 -6.5086 -6.5086 -6.1500 -6.1500 -4.6858 -4.6858 -4.5459 -4.5459 -4.1862 -4.1862 -4.0934 -4.0934 -1.9730 -1.9730 -1.8994 -1.8994 -1.6785 -1.6785 -1.6462 -1.6462 1.2488 1.2488 1.6499 1.6499 7.0010 7.0010 7.1596 7.1596 k =-0.5000 0.2796 0.1508 ( 5428 PWs) bands (ev): -17.9316 -17.9316 -17.8724 -17.8724 -13.7649 -13.7649 -13.5636 -13.5636 -6.5338 -6.5338 -6.1221 -6.1221 -4.6953 -4.6953 -4.5347 -4.5347 -4.1945 -4.1945 -4.0890 -4.0890 -1.9941 -1.9941 -1.9129 -1.9129 -1.6590 -1.6590 -1.6268 -1.6268 1.2193 1.2193 1.6801 1.6801 6.9638 6.9638 7.1195 7.1195 k =-0.5000 0.2796 0.1371 ( 5422 PWs) bands (ev): -17.9350 -17.9350 -17.8687 -17.8687 -13.7768 -13.7768 -13.5512 -13.5512 -6.5574 -6.5574 -6.0955 -6.0955 -4.7041 -4.7041 -4.5240 -4.5240 -4.2025 -4.2025 -4.0853 -4.0853 -2.0142 -2.0142 -1.9253 -1.9253 -1.6404 -1.6404 -1.6082 -1.6082 1.1916 1.1916 1.7086 1.7086 6.9274 6.9274 7.0822 7.0822 k =-0.5000 0.2796 0.1234 ( 5428 PWs) bands (ev): -17.9382 -17.9382 -17.8653 -17.8653 -13.7879 -13.7879 -13.5397 -13.5397 -6.5793 -6.5793 -6.0705 -6.0705 -4.7122 -4.7122 -4.5140 -4.5140 -4.2100 -4.2100 -4.0822 -4.0822 -2.0331 -2.0331 -1.9365 -1.9365 -1.6229 -1.6229 -1.5908 -1.5908 1.1658 1.1658 1.7353 1.7353 6.8924 6.8924 7.0479 7.0479 k =-0.5000 0.2796 0.1097 ( 5424 PWs) bands (ev): -17.9412 -17.9412 -17.8621 -17.8621 -13.7980 -13.7980 -13.5290 -13.5290 -6.5992 -6.5992 -6.0474 -6.0474 -4.7196 -4.7196 -4.5047 -4.5047 -4.2169 -4.2169 -4.0798 -4.0798 -2.0505 -2.0505 -1.9465 -1.9465 -1.6068 -1.6068 -1.5746 -1.5746 1.1421 1.1421 1.7599 1.7599 6.8595 6.8595 7.0168 7.0168 k =-0.5000 0.2796 0.0960 ( 5426 PWs) bands (ev): -17.9438 -17.9438 -17.8593 -17.8593 -13.8071 -13.8071 -13.5195 -13.5195 -6.6171 -6.6171 -6.0265 -6.0265 -4.7262 -4.7262 -4.4963 -4.4963 -4.2231 -4.2231 -4.0780 -4.0780 -2.0663 -2.0663 -1.9551 -1.9551 -1.5921 -1.5921 -1.5600 -1.5600 1.1206 1.1206 1.7822 1.7822 6.8292 6.8292 6.9889 6.9889 k =-0.5000 0.2796 0.0823 ( 5430 PWs) bands (ev): -17.9461 -17.9461 -17.8568 -17.8568 -13.8151 -13.8151 -13.5110 -13.5110 -6.6329 -6.6329 -6.0078 -6.0078 -4.7320 -4.7320 -4.4888 -4.4888 -4.2287 -4.2287 -4.0766 -4.0766 -2.0804 -2.0804 -1.9625 -1.9625 -1.5791 -1.5791 -1.5470 -1.5470 1.1017 1.1017 1.8019 1.8019 6.8021 6.8021 6.9645 6.9645 k =-0.5000 0.2796 0.0686 ( 5440 PWs) bands (ev): -17.9481 -17.9481 -17.8546 -17.8546 -13.8220 -13.8220 -13.5037 -13.5037 -6.6464 -6.6464 -5.9916 -5.9916 -4.7369 -4.7369 -4.4823 -4.4823 -4.2334 -4.2334 -4.0757 -4.0757 -2.0926 -2.0926 -1.9687 -1.9687 -1.5679 -1.5679 -1.5358 -1.5358 1.0853 1.0853 1.8190 1.8190 6.7784 6.7784 6.9437 6.9437 k =-0.5000 0.2796 0.0548 ( 5424 PWs) bands (ev): -17.9498 -17.9498 -17.8528 -17.8528 -13.8277 -13.8277 -13.4976 -13.4976 -6.6576 -6.6576 -5.9781 -5.9781 -4.7410 -4.7410 -4.4769 -4.4769 -4.2374 -4.2374 -4.0750 -4.0750 -2.1027 -2.1027 -1.9737 -1.9737 -1.5586 -1.5586 -1.5265 -1.5265 1.0717 1.0717 1.8332 1.8332 6.7587 6.7587 6.9265 6.9265 k =-0.5000 0.2796 0.0411 ( 5424 PWs) bands (ev): -17.9510 -17.9510 -17.8513 -17.8513 -13.8322 -13.8322 -13.4928 -13.4928 -6.6664 -6.6664 -5.9674 -5.9674 -4.7442 -4.7442 -4.4727 -4.4727 -4.2405 -4.2405 -4.0746 -4.0746 -2.1107 -2.1107 -1.9775 -1.9775 -1.5512 -1.5512 -1.5192 -1.5192 1.0611 1.0611 1.8444 1.8444 6.7430 6.7430 6.9131 6.9131 k =-0.5000 0.2796 0.0274 ( 5426 PWs) bands (ev): -17.9520 -17.9520 -17.8503 -17.8503 -13.8354 -13.8354 -13.4894 -13.4894 -6.6727 -6.6727 -5.9597 -5.9597 -4.7465 -4.7465 -4.4696 -4.4696 -4.2427 -4.2427 -4.0744 -4.0744 -2.1164 -2.1164 -1.9802 -1.9802 -1.5459 -1.5459 -1.5139 -1.5139 1.0533 1.0533 1.8525 1.8525 6.7317 6.7317 6.9034 6.9034 k =-0.5000 0.2796 0.0137 ( 5438 PWs) bands (ev): -17.9525 -17.9525 -17.8497 -17.8497 -13.8373 -13.8373 -13.4873 -13.4873 -6.6765 -6.6765 -5.9551 -5.9551 -4.7479 -4.7479 -4.4678 -4.4678 -4.2440 -4.2440 -4.0743 -4.0743 -2.1199 -2.1199 -1.9818 -1.9818 -1.5427 -1.5427 -1.5107 -1.5107 1.0487 1.0487 1.8573 1.8573 6.7249 6.7249 6.8976 6.8976 k =-0.5000 0.2796-0.0000 ( 5432 PWs) bands (ev): -17.9527 -17.9527 -17.8495 -17.8495 -13.8380 -13.8380 -13.4867 -13.4867 -6.6778 -6.6778 -5.9535 -5.9535 -4.7483 -4.7483 -4.4671 -4.4671 -4.2445 -4.2445 -4.0743 -4.0743 -2.1211 -2.1211 -1.9823 -1.9823 -1.5417 -1.5417 -1.5096 -1.5096 1.0471 1.0471 1.8590 1.8590 6.7226 6.7226 6.8957 6.8957 k = 0.0000 0.0000 0.2468 ( 5412 PWs) bands (ev): -17.9386 -17.9386 -17.9384 -17.9384 -13.6971 -13.6971 -13.6971 -13.6971 -6.3678 -6.3678 -6.3677 -6.3677 -4.1076 -4.1076 -4.1075 -4.1075 -4.0247 -4.0247 -4.0247 -4.0247 -1.7580 -1.7580 -1.7580 -1.7580 -1.4883 -1.4883 -1.4883 -1.4883 1.3949 1.3949 1.3951 1.3951 5.1004 5.1004 5.1005 5.1005 k =-0.0122 0.0068 0.2468 ( 5412 PWs) bands (ev): -17.9385 -17.9385 -17.9383 -17.9383 -13.6971 -13.6971 -13.6971 -13.6971 -6.3678 -6.3678 -6.3676 -6.3676 -4.1090 -4.1090 -4.1073 -4.1073 -4.0260 -4.0260 -4.0241 -4.0241 -1.7589 -1.7589 -1.7572 -1.7572 -1.4895 -1.4895 -1.4879 -1.4879 1.3950 1.3950 1.3953 1.3953 5.1028 5.1028 5.1033 5.1033 k =-0.0244 0.0136 0.2468 ( 5404 PWs) bands (ev): -17.9384 -17.9384 -17.9382 -17.9382 -13.6970 -13.6970 -13.6969 -13.6969 -6.3676 -6.3676 -6.3675 -6.3675 -4.1117 -4.1117 -4.1082 -4.1082 -4.0281 -4.0281 -4.0244 -4.0244 -1.7600 -1.7600 -1.7566 -1.7566 -1.4917 -1.4917 -1.4884 -1.4884 1.3953 1.3953 1.3958 1.3958 5.1104 5.1104 5.1113 5.1113 k =-0.0366 0.0205 0.2468 ( 5408 PWs) bands (ev): -17.9381 -17.9381 -17.9379 -17.9379 -13.6967 -13.6967 -13.6967 -13.6967 -6.3674 -6.3674 -6.3673 -6.3673 -4.1156 -4.1156 -4.1104 -4.1104 -4.0308 -4.0308 -4.0254 -4.0254 -1.7612 -1.7612 -1.7562 -1.7562 -1.4949 -1.4949 -1.4899 -1.4899 1.3958 1.3958 1.3966 1.3966 5.1232 5.1232 5.1244 5.1244 k =-0.0488 0.0273 0.2468 ( 5410 PWs) bands (ev): -17.9378 -17.9378 -17.9376 -17.9376 -13.6964 -13.6964 -13.6964 -13.6964 -6.3671 -6.3671 -6.3670 -6.3670 -4.1207 -4.1207 -4.1141 -4.1141 -4.0341 -4.0341 -4.0271 -4.0271 -1.7626 -1.7626 -1.7559 -1.7559 -1.4989 -1.4989 -1.4922 -1.4922 1.3966 1.3966 1.3976 1.3976 5.1411 5.1411 5.1427 5.1427 k =-0.0610 0.0341 0.2468 ( 5398 PWs) bands (ev): -17.9373 -17.9373 -17.9371 -17.9371 -13.6960 -13.6960 -13.6960 -13.6960 -6.3667 -6.3667 -6.3666 -6.3666 -4.1271 -4.1271 -4.1191 -4.1191 -4.0378 -4.0378 -4.0293 -4.0293 -1.7642 -1.7642 -1.7558 -1.7558 -1.5037 -1.5037 -1.4953 -1.4953 1.3976 1.3976 1.3989 1.3989 5.1641 5.1641 5.1661 5.1661 k =-0.0732 0.0409 0.2468 ( 5408 PWs) bands (ev): -17.9367 -17.9367 -17.9365 -17.9365 -13.6955 -13.6955 -13.6955 -13.6955 -6.3663 -6.3663 -6.3661 -6.3661 -4.1348 -4.1348 -4.1258 -4.1258 -4.0416 -4.0416 -4.0321 -4.0321 -1.7659 -1.7659 -1.7558 -1.7558 -1.5095 -1.5095 -1.4993 -1.4993 1.3989 1.3989 1.4004 1.4004 5.1920 5.1920 5.1945 5.1945 k =-0.0854 0.0477 0.2468 ( 5404 PWs) bands (ev): -17.9361 -17.9361 -17.9359 -17.9359 -13.6949 -13.6949 -13.6949 -13.6949 -6.3657 -6.3657 -6.3655 -6.3655 -4.1438 -4.1438 -4.1341 -4.1341 -4.0456 -4.0456 -4.0352 -4.0352 -1.7679 -1.7679 -1.7560 -1.7560 -1.5160 -1.5160 -1.5041 -1.5041 1.4003 1.4003 1.4020 1.4020 5.2249 5.2249 5.2278 5.2278 k =-0.0976 0.0546 0.2468 ( 5402 PWs) bands (ev): -17.9353 -17.9353 -17.9351 -17.9351 -13.6943 -13.6943 -13.6942 -13.6942 -6.3651 -6.3651 -6.3649 -6.3649 -4.1542 -4.1542 -4.1440 -4.1440 -4.0496 -4.0496 -4.0386 -4.0386 -1.7700 -1.7700 -1.7563 -1.7563 -1.5233 -1.5233 -1.5096 -1.5096 1.4019 1.4019 1.4038 1.4038 5.2626 5.2626 5.2658 5.2658 k =-0.1098 0.0614 0.2468 ( 5404 PWs) bands (ev): -17.9345 -17.9345 -17.9343 -17.9343 -13.6935 -13.6935 -13.6935 -13.6935 -6.3644 -6.3644 -6.3642 -6.3642 -4.1660 -4.1660 -4.1555 -4.1555 -4.0535 -4.0535 -4.0422 -4.0422 -1.7723 -1.7723 -1.7567 -1.7567 -1.5313 -1.5313 -1.5158 -1.5158 1.4037 1.4037 1.4058 1.4058 5.3050 5.3050 5.3086 5.3086 k =-0.1220 0.0682 0.2468 ( 5408 PWs) bands (ev): -17.9336 -17.9336 -17.9334 -17.9334 -13.6927 -13.6927 -13.6927 -13.6927 -6.3636 -6.3636 -6.3634 -6.3634 -4.1790 -4.1790 -4.1685 -4.1685 -4.0573 -4.0573 -4.0459 -4.0459 -1.7748 -1.7748 -1.7573 -1.7573 -1.5400 -1.5400 -1.5226 -1.5226 1.4056 1.4056 1.4079 1.4079 5.3519 5.3519 5.3558 5.3558 k =-0.1341 0.0750 0.2468 ( 5416 PWs) bands (ev): -17.9326 -17.9326 -17.9324 -17.9324 -13.6918 -13.6918 -13.6918 -13.6918 -6.3628 -6.3628 -6.3626 -6.3626 -4.1932 -4.1932 -4.1830 -4.1830 -4.0611 -4.0611 -4.0498 -4.0498 -1.7774 -1.7774 -1.7580 -1.7580 -1.5494 -1.5494 -1.5300 -1.5300 1.4077 1.4077 1.4100 1.4100 5.4032 5.4032 5.4075 5.4075 k =-0.1463 0.0818 0.2468 ( 5410 PWs) bands (ev): -17.9315 -17.9315 -17.9313 -17.9313 -13.6909 -13.6909 -13.6909 -13.6909 -6.3619 -6.3619 -6.3616 -6.3616 -4.2086 -4.2086 -4.1986 -4.1986 -4.0647 -4.0647 -4.0537 -4.0537 -1.7803 -1.7803 -1.7589 -1.7589 -1.5593 -1.5593 -1.5379 -1.5379 1.4098 1.4098 1.4122 1.4122 5.4587 5.4587 5.4633 5.4633 k =-0.1585 0.0886 0.2468 ( 5398 PWs) bands (ev): -17.9304 -17.9304 -17.9302 -17.9302 -13.6899 -13.6899 -13.6899 -13.6899 -6.3609 -6.3609 -6.3607 -6.3607 -4.2249 -4.2249 -4.2154 -4.2154 -4.0683 -4.0683 -4.0576 -4.0576 -1.7833 -1.7833 -1.7599 -1.7599 -1.5697 -1.5697 -1.5463 -1.5463 1.4119 1.4119 1.4145 1.4145 5.5181 5.5181 5.5231 5.5231 k =-0.1707 0.0955 0.2468 ( 5410 PWs) bands (ev): -17.9292 -17.9292 -17.9290 -17.9290 -13.6889 -13.6889 -13.6888 -13.6888 -6.3599 -6.3599 -6.3596 -6.3596 -4.2422 -4.2422 -4.2331 -4.2331 -4.0718 -4.0718 -4.0615 -4.0615 -1.7865 -1.7865 -1.7610 -1.7610 -1.5805 -1.5805 -1.5551 -1.5551 1.4141 1.4141 1.4168 1.4168 5.5814 5.5814 5.5866 5.5866 k =-0.1829 0.1023 0.2468 ( 5408 PWs) bands (ev): -17.9280 -17.9280 -17.9278 -17.9278 -13.6878 -13.6878 -13.6877 -13.6877 -6.3588 -6.3588 -6.3585 -6.3585 -4.2602 -4.2602 -4.2516 -4.2516 -4.0753 -4.0753 -4.0655 -4.0655 -1.7898 -1.7898 -1.7622 -1.7622 -1.5918 -1.5918 -1.5642 -1.5642 1.4163 1.4163 1.4191 1.4191 5.6481 5.6481 5.6536 5.6536 k =-0.1951 0.1091 0.2468 ( 5424 PWs) bands (ev): -17.9267 -17.9267 -17.9265 -17.9265 -13.6866 -13.6866 -13.6866 -13.6866 -6.3576 -6.3576 -6.3574 -6.3574 -4.2789 -4.2789 -4.2708 -4.2708 -4.0788 -4.0788 -4.0694 -4.0694 -1.7933 -1.7933 -1.7635 -1.7635 -1.6033 -1.6033 -1.5736 -1.5736 1.4185 1.4185 1.4213 1.4213 5.7180 5.7180 5.7238 5.7238 k =-0.2073 0.1159 0.2468 ( 5420 PWs) bands (ev): -17.9254 -17.9254 -17.9252 -17.9252 -13.6855 -13.6855 -13.6854 -13.6854 -6.3565 -6.3565 -6.3562 -6.3562 -4.2981 -4.2981 -4.2905 -4.2905 -4.0823 -4.0823 -4.0734 -4.0734 -1.7968 -1.7968 -1.7649 -1.7649 -1.6151 -1.6151 -1.5832 -1.5832 1.4207 1.4207 1.4235 1.4235 5.7908 5.7908 5.7969 5.7969 k =-0.2195 0.1227 0.2468 ( 5430 PWs) bands (ev): -17.9241 -17.9241 -17.9239 -17.9239 -13.6843 -13.6843 -13.6842 -13.6842 -6.3552 -6.3552 -6.3550 -6.3550 -4.3176 -4.3176 -4.3105 -4.3105 -4.0857 -4.0857 -4.0773 -4.0773 -1.8006 -1.8006 -1.7664 -1.7664 -1.6271 -1.6271 -1.5929 -1.5929 1.4228 1.4228 1.4257 1.4257 5.8662 5.8662 5.8726 5.8726 k =-0.2317 0.1296 0.2468 ( 5430 PWs) bands (ev): -17.9227 -17.9227 -17.9225 -17.9225 -13.6831 -13.6831 -13.6830 -13.6830 -6.3540 -6.3540 -6.3537 -6.3537 -4.3374 -4.3374 -4.3308 -4.3308 -4.0891 -4.0891 -4.0811 -4.0811 -1.8044 -1.8044 -1.7680 -1.7680 -1.6391 -1.6391 -1.6028 -1.6028 1.4249 1.4249 1.4277 1.4277 5.9438 5.9438 5.9505 5.9505 k =-0.2439 0.1364 0.2468 ( 5422 PWs) bands (ev): -17.9213 -17.9213 -17.9211 -17.9211 -13.6819 -13.6819 -13.6818 -13.6818 -6.3527 -6.3527 -6.3524 -6.3524 -4.3573 -4.3573 -4.3511 -4.3511 -4.0925 -4.0925 -4.0850 -4.0850 -1.8082 -1.8082 -1.7696 -1.7696 -1.6512 -1.6512 -1.6126 -1.6126 1.4269 1.4269 1.4297 1.4297 6.0232 6.0232 6.0301 6.0301 k =-0.2561 0.1432 0.2468 ( 5424 PWs) bands (ev): -17.9199 -17.9199 -17.9197 -17.9197 -13.6806 -13.6806 -13.6806 -13.6806 -6.3514 -6.3514 -6.3511 -6.3511 -4.3772 -4.3772 -4.3715 -4.3715 -4.0958 -4.0958 -4.0887 -4.0887 -1.8121 -1.8121 -1.7713 -1.7713 -1.6632 -1.6632 -1.6225 -1.6225 1.4289 1.4289 1.4316 1.4316 6.1039 6.1039 6.1111 6.1111 k =-0.2683 0.1500 0.2468 ( 5412 PWs) bands (ev): -17.9185 -17.9185 -17.9184 -17.9184 -13.6794 -13.6794 -13.6794 -13.6794 -6.3501 -6.3501 -6.3498 -6.3498 -4.3970 -4.3970 -4.3916 -4.3916 -4.0991 -4.0991 -4.0924 -4.0924 -1.8161 -1.8161 -1.7731 -1.7731 -1.6751 -1.6751 -1.6322 -1.6322 1.4307 1.4307 1.4334 1.4334 6.1854 6.1854 6.1929 6.1929 k =-0.2805 0.1568 0.2468 ( 5412 PWs) bands (ev): -17.9172 -17.9172 -17.9170 -17.9170 -13.6782 -13.6782 -13.6782 -13.6782 -6.3488 -6.3488 -6.3485 -6.3485 -4.4165 -4.4165 -4.4115 -4.4115 -4.1023 -4.1023 -4.0960 -4.0960 -1.8200 -1.8200 -1.7750 -1.7750 -1.6868 -1.6868 -1.6418 -1.6418 1.4325 1.4325 1.4351 1.4351 6.2673 6.2673 6.2750 6.2750 k =-0.2927 0.1637 0.2468 ( 5418 PWs) bands (ev): -17.9158 -17.9158 -17.9156 -17.9156 -13.6770 -13.6770 -13.6770 -13.6770 -6.3475 -6.3475 -6.3472 -6.3472 -4.4356 -4.4356 -4.4310 -4.4310 -4.1054 -4.1054 -4.0995 -4.0995 -1.8239 -1.8239 -1.7769 -1.7769 -1.6982 -1.6982 -1.6513 -1.6513 1.4342 1.4342 1.4367 1.4367 6.3490 6.3490 6.3569 6.3569 k =-0.3049 0.1705 0.2468 ( 5426 PWs) bands (ev): -17.9145 -17.9145 -17.9143 -17.9143 -13.6758 -13.6758 -13.6758 -13.6758 -6.3462 -6.3462 -6.3459 -6.3459 -4.4542 -4.4542 -4.4500 -4.4500 -4.1084 -4.1084 -4.1029 -4.1029 -1.8277 -1.8277 -1.7790 -1.7790 -1.7091 -1.7091 -1.6605 -1.6605 1.4358 1.4358 1.4382 1.4382 6.4298 6.4298 6.4380 6.4380 k =-0.3171 0.1773 0.2468 ( 5424 PWs) bands (ev): -17.9132 -17.9132 -17.9130 -17.9130 -13.6747 -13.6747 -13.6747 -13.6747 -6.3449 -6.3449 -6.3446 -6.3446 -4.4722 -4.4722 -4.4684 -4.4684 -4.1113 -4.1113 -4.1062 -4.1062 -1.8314 -1.8314 -1.7813 -1.7813 -1.7195 -1.7195 -1.6694 -1.6694 1.4372 1.4372 1.4396 1.4396 6.5091 6.5091 6.5176 6.5176 k =-0.3293 0.1841 0.2468 ( 5432 PWs) bands (ev): -17.9120 -17.9120 -17.9118 -17.9118 -13.6736 -13.6736 -13.6736 -13.6736 -6.3437 -6.3437 -6.3434 -6.3434 -4.4896 -4.4896 -4.4861 -4.4861 -4.1141 -4.1141 -4.1094 -4.1094 -1.8350 -1.8350 -1.7838 -1.7838 -1.7291 -1.7291 -1.6781 -1.6781 1.4386 1.4386 1.4409 1.4409 6.5864 6.5864 6.5951 6.5951 k =-0.3415 0.1909 0.2468 ( 5424 PWs) bands (ev): -17.9108 -17.9108 -17.9106 -17.9106 -13.6726 -13.6726 -13.6725 -13.6725 -6.3425 -6.3425 -6.3422 -6.3422 -4.5062 -4.5062 -4.5029 -4.5029 -4.1167 -4.1167 -4.1124 -4.1124 -1.8383 -1.8383 -1.7867 -1.7867 -1.7379 -1.7379 -1.6864 -1.6864 1.4399 1.4399 1.4420 1.4420 6.6609 6.6609 6.6698 6.6698 k =-0.3537 0.1977 0.2468 ( 5428 PWs) bands (ev): -17.9097 -17.9097 -17.9095 -17.9095 -13.6715 -13.6715 -13.6715 -13.6715 -6.3413 -6.3413 -6.3411 -6.3411 -4.5219 -4.5219 -4.5190 -4.5190 -4.1192 -4.1192 -4.1152 -4.1152 -1.8414 -1.8414 -1.7902 -1.7902 -1.7455 -1.7455 -1.6944 -1.6944 1.4411 1.4411 1.4431 1.4431 6.7322 6.7322 6.7412 6.7412 k =-0.3659 0.2046 0.2468 ( 5416 PWs) bands (ev): -17.9086 -17.9086 -17.9084 -17.9084 -13.6706 -13.6706 -13.6706 -13.6706 -6.3402 -6.3402 -6.3400 -6.3400 -4.5366 -4.5366 -4.5340 -4.5340 -4.1215 -4.1215 -4.1179 -4.1179 -1.8443 -1.8443 -1.7943 -1.7943 -1.7519 -1.7519 -1.7020 -1.7020 1.4422 1.4422 1.4440 1.4440 6.7995 6.7995 6.8087 6.8087 k =-0.3780 0.2114 0.2468 ( 5412 PWs) bands (ev): -17.9076 -17.9076 -17.9074 -17.9074 -13.6697 -13.6697 -13.6697 -13.6697 -6.3392 -6.3392 -6.3389 -6.3389 -4.5503 -4.5503 -4.5480 -4.5480 -4.1237 -4.1237 -4.1204 -4.1204 -1.8469 -1.8469 -1.7992 -1.7992 -1.7568 -1.7568 -1.7092 -1.7092 1.4431 1.4431 1.4448 1.4448 6.8625 6.8625 6.8717 6.8717 k =-0.3902 0.2182 0.2468 ( 5416 PWs) bands (ev): -17.9067 -17.9067 -17.9065 -17.9065 -13.6689 -13.6689 -13.6689 -13.6689 -6.3382 -6.3382 -6.3380 -6.3380 -4.5630 -4.5630 -4.5609 -4.5609 -4.1257 -4.1257 -4.1227 -4.1227 -1.8491 -1.8491 -1.8046 -1.8046 -1.7604 -1.7604 -1.7160 -1.7160 1.4440 1.4440 1.4456 1.4456 6.9206 6.9206 6.9299 6.9299 k =-0.4024 0.2250 0.2468 ( 5418 PWs) bands (ev): -17.9058 -17.9058 -17.9056 -17.9056 -13.6681 -13.6681 -13.6681 -13.6681 -6.3373 -6.3373 -6.3371 -6.3371 -4.5744 -4.5744 -4.5726 -4.5726 -4.1274 -4.1274 -4.1248 -4.1248 -1.8509 -1.8509 -1.8103 -1.8103 -1.7629 -1.7629 -1.7224 -1.7224 1.4448 1.4448 1.4462 1.4462 6.9737 6.9737 6.9829 6.9829 k =-0.4146 0.2318 0.2468 ( 5422 PWs) bands (ev): -17.9051 -17.9051 -17.9049 -17.9049 -13.6675 -13.6675 -13.6674 -13.6674 -6.3365 -6.3365 -6.3363 -6.3363 -4.5847 -4.5847 -4.5831 -4.5831 -4.1290 -4.1290 -4.1267 -4.1267 -1.8523 -1.8523 -1.8162 -1.8162 -1.7643 -1.7643 -1.7283 -1.7283 1.4455 1.4455 1.4468 1.4468 7.0215 7.0215 7.0305 7.0305 k =-0.4268 0.2387 0.2468 ( 5416 PWs) bands (ev): -17.9044 -17.9044 -17.9042 -17.9042 -13.6669 -13.6669 -13.6668 -13.6668 -6.3358 -6.3358 -6.3356 -6.3356 -4.5936 -4.5936 -4.5923 -4.5923 -4.1303 -4.1303 -4.1284 -4.1284 -1.8532 -1.8532 -1.8219 -1.8219 -1.7651 -1.7651 -1.7338 -1.7338 1.4461 1.4461 1.4472 1.4472 7.0639 7.0639 7.0725 7.0725 k =-0.4390 0.2455 0.2468 ( 5422 PWs) bands (ev): -17.9038 -17.9038 -17.9036 -17.9036 -13.6664 -13.6664 -13.6663 -13.6663 -6.3352 -6.3352 -6.3350 -6.3350 -4.6013 -4.6013 -4.6001 -4.6001 -4.1315 -4.1315 -4.1299 -4.1299 -1.8537 -1.8537 -1.8274 -1.8274 -1.7651 -1.7651 -1.7389 -1.7389 1.4467 1.4467 1.4476 1.4476 7.1006 7.1006 7.1086 7.1086 k =-0.4512 0.2523 0.2468 ( 5426 PWs) bands (ev): -17.9034 -17.9034 -17.9032 -17.9032 -13.6660 -13.6660 -13.6659 -13.6659 -6.3346 -6.3346 -6.3345 -6.3345 -4.6076 -4.6076 -4.6067 -4.6067 -4.1324 -4.1324 -4.1311 -4.1311 -1.8536 -1.8536 -1.8325 -1.8325 -1.7646 -1.7646 -1.7435 -1.7435 1.4471 1.4471 1.4479 1.4479 7.1317 7.1317 7.1388 7.1388 k =-0.4634 0.2591 0.2468 ( 5430 PWs) bands (ev): -17.9030 -17.9030 -17.9028 -17.9028 -13.6656 -13.6656 -13.6656 -13.6656 -6.3342 -6.3342 -6.3341 -6.3341 -4.6125 -4.6125 -4.6118 -4.6118 -4.1331 -4.1331 -4.1321 -4.1321 -1.8530 -1.8530 -1.8371 -1.8371 -1.7636 -1.7636 -1.7477 -1.7477 1.4475 1.4475 1.4480 1.4480 7.1568 7.1568 7.1627 7.1627 k =-0.4756 0.2659 0.2468 ( 5428 PWs) bands (ev): -17.9027 -17.9027 -17.9025 -17.9025 -13.6654 -13.6654 -13.6654 -13.6654 -6.3339 -6.3339 -6.3338 -6.3338 -4.6159 -4.6159 -4.6155 -4.6155 -4.1335 -4.1335 -4.1329 -4.1329 -1.8518 -1.8518 -1.8412 -1.8412 -1.7621 -1.7621 -1.7515 -1.7515 1.4478 1.4478 1.4482 1.4482 7.1757 7.1757 7.1800 7.1800 k =-0.4878 0.2728 0.2468 ( 5424 PWs) bands (ev): -17.9026 -17.9026 -17.9024 -17.9024 -13.6653 -13.6653 -13.6652 -13.6652 -6.3338 -6.3338 -6.3336 -6.3336 -4.6180 -4.6180 -4.6178 -4.6178 -4.1337 -4.1337 -4.1334 -4.1334 -1.8500 -1.8500 -1.8447 -1.8447 -1.7601 -1.7601 -1.7548 -1.7548 1.4480 1.4480 1.4482 1.4482 7.1878 7.1878 7.1901 7.1901 k =-0.5000 0.2796 0.2468 ( 5424 PWs) bands (ev): -17.9025 -17.9025 -17.9023 -17.9023 -13.6652 -13.6652 -13.6652 -13.6652 -6.3337 -6.3337 -6.3336 -6.3336 -4.6186 -4.6186 -4.6186 -4.6186 -4.1337 -4.1337 -4.1337 -4.1337 -1.8476 -1.8476 -1.8476 -1.8476 -1.7577 -1.7577 -1.7577 -1.7577 1.4480 1.4480 1.4482 1.4482 7.1927 7.1927 7.1927 7.1927 Writing output data file Cl2.save init_run : 0.17s CPU 0.37s WALL ( 1 calls) electrons : 118.88s CPU 121.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 118.88s CPU 121.67s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 360 calls) cegterg : 108.58s CPU 110.04s WALL ( 575 calls) Called by sum_band: Called by *egterg: h_psi : 69.96s CPU 71.54s WALL ( 9008 calls) s_psi : 4.08s CPU 4.07s WALL ( 9008 calls) g_psi : 0.19s CPU 0.22s WALL ( 8073 calls) cdiaghg : 30.36s CPU 30.52s WALL ( 8433 calls) cegterg:over : 3.89s CPU 3.76s WALL ( 8073 calls) cegterg:upda : 3.45s CPU 3.35s WALL ( 8073 calls) cegterg:last : 1.94s CPU 2.03s WALL ( 1295 calls) cdiaghg:chol : 1.65s CPU 1.75s WALL ( 8433 calls) cdiaghg:inve : 0.68s CPU 0.65s WALL ( 8433 calls) cdiaghg:para : 1.85s CPU 1.91s WALL ( 16866 calls) Called by h_psi: h_psi:vloc : 61.16s CPU 62.63s WALL ( 9008 calls) h_psi:vnl : 8.62s CPU 8.72s WALL ( 9008 calls) add_vuspsi : 4.55s CPU 4.68s WALL ( 9008 calls) General routines calbec : 4.06s CPU 4.01s WALL ( 9008 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 56.98s CPU 58.69s WALL ( 560792 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.21s WALL ( 720 calls) Parallel routines fft_scatter : 17.36s CPU 18.22s WALL ( 560815 calls) PWSCF : 2m13.18s CPU 2m30.68s WALL This run was terminated on: 17: 8:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=