Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:20: 5 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: ./PbI2.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 47 13 1221 1017 157 Max 54 48 14 1225 1034 159 Sum 1937 1725 501 44059 36885 5707 bravais-lattice index = 14 lattice parameter (alat) = 14.0944 a.u. unit-cell volume = 846.9902 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.094433 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.813349 celldm(5)= 0.813349 celldm(6)= 0.813349 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.813349 0.581776 0.000000 ) a(3) = ( 0.813349 0.260946 0.519972 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.398044 -0.862613 ) b(2) = ( 0.000000 1.718874 -0.862613 ) b(3) = ( 0.000000 0.000000 1.923182 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 275 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0121951 -0.0170493 -0.0105197), wk = 0.0036364 k( 3) = ( 0.0243902 -0.0340986 -0.0210393), wk = 0.0036364 k( 4) = ( 0.0365854 -0.0511480 -0.0315590), wk = 0.0036364 k( 5) = ( 0.0487805 -0.0681973 -0.0420787), wk = 0.0036364 k( 6) = ( 0.0609756 -0.0852466 -0.0525983), wk = 0.0036364 k( 7) = ( 0.0731707 -0.1022959 -0.0631180), wk = 0.0036364 k( 8) = ( 0.0853658 -0.1193452 -0.0736377), wk = 0.0036364 k( 9) = ( 0.0975610 -0.1363946 -0.0841573), wk = 0.0036364 k( 10) = ( 0.1097561 -0.1534439 -0.0946770), wk = 0.0036364 k( 11) = ( 0.1219512 -0.1704932 -0.1051967), wk = 0.0036364 k( 12) = ( 0.1341463 -0.1875425 -0.1157163), wk = 0.0036364 k( 13) = ( 0.1463415 -0.2045918 -0.1262360), wk = 0.0036364 k( 14) = ( 0.1585366 -0.2216412 -0.1367557), wk = 0.0036364 k( 15) = ( 0.1707317 -0.2386905 -0.1472754), wk = 0.0036364 k( 16) = ( 0.1829268 -0.2557398 -0.1577950), wk = 0.0036364 k( 17) = ( 0.1951219 -0.2727891 -0.1683147), wk = 0.0036364 k( 18) = ( 0.2073171 -0.2898385 -0.1788344), wk = 0.0036364 k( 19) = ( 0.2195122 -0.3068878 -0.1893540), wk = 0.0036364 k( 20) = ( 0.2317073 -0.3239371 -0.1998737), wk = 0.0036364 k( 21) = ( 0.2439024 -0.3409864 -0.2103934), wk = 0.0036364 k( 22) = ( 0.2560976 -0.3580357 -0.2209130), wk = 0.0036364 k( 23) = ( 0.2682927 -0.3750851 -0.2314327), wk = 0.0036364 k( 24) = ( 0.2804878 -0.3921344 -0.2419524), wk = 0.0036364 k( 25) = ( 0.2926829 -0.4091837 -0.2524720), wk = 0.0036364 k( 26) = ( 0.3048781 -0.4262330 -0.2629917), wk = 0.0036364 k( 27) = ( 0.3170732 -0.4432823 -0.2735114), wk = 0.0036364 k( 28) = ( 0.3292683 -0.4603317 -0.2840310), wk = 0.0036364 k( 29) = ( 0.3414634 -0.4773810 -0.2945507), wk = 0.0036364 k( 30) = ( 0.3536585 -0.4944303 -0.3050704), wk = 0.0036364 k( 31) = ( 0.3658537 -0.5114796 -0.3155900), wk = 0.0036364 k( 32) = ( 0.3780488 -0.5285290 -0.3261097), wk = 0.0036364 k( 33) = ( 0.3902439 -0.5455783 -0.3366294), wk = 0.0036364 k( 34) = ( 0.4024390 -0.5626276 -0.3471490), wk = 0.0036364 k( 35) = ( 0.4146341 -0.5796769 -0.3576687), wk = 0.0036364 k( 36) = ( 0.4268293 -0.5967262 -0.3681884), wk = 0.0036364 k( 37) = ( 0.4390244 -0.6137756 -0.3787080), wk = 0.0036364 k( 38) = ( 0.4512195 -0.6308249 -0.3892277), wk = 0.0036364 k( 39) = ( 0.4634146 -0.6478742 -0.3997474), wk = 0.0036364 k( 40) = ( 0.4756098 -0.6649235 -0.4102671), wk = 0.0036364 k( 41) = ( 0.4878049 -0.6819728 -0.4207867), wk = 0.0036364 k( 42) = ( 0.5000000 -0.6990222 -0.4313064), wk = 0.0036364 k( 43) = ( 0.5000000 -0.6990222 -0.4313064), wk = 0.0036364 k( 44) = ( 0.5000000 -0.6869039 -0.4509465), wk = 0.0036364 k( 45) = ( 0.5000000 -0.6747856 -0.4705867), wk = 0.0036364 k( 46) = ( 0.5000000 -0.6626674 -0.4902269), wk = 0.0036364 k( 47) = ( 0.5000000 -0.6505491 -0.5098671), wk = 0.0036364 k( 48) = ( 0.5000000 -0.6384309 -0.5295072), wk = 0.0036364 k( 49) = ( 0.5000000 -0.6263126 -0.5491474), wk = 0.0036364 k( 50) = ( 0.5000000 -0.6141944 -0.5687876), wk = 0.0036364 k( 51) = ( 0.5000000 -0.6020761 -0.5884277), wk = 0.0036364 k( 52) = ( 0.5000000 -0.5899579 -0.6080679), wk = 0.0036364 k( 53) = ( 0.5000000 -0.5778396 -0.6277081), wk = 0.0036364 k( 54) = ( 0.5000000 -0.5657213 -0.6473482), wk = 0.0036364 k( 55) = ( 0.5000000 -0.5536031 -0.6669884), wk = 0.0036364 k( 56) = ( 0.5000000 -0.5414848 -0.6866286), wk = 0.0036364 k( 57) = ( 0.5000000 -0.5293666 -0.7062688), wk = 0.0036364 k( 58) = ( 0.5000000 -0.5172483 -0.7259089), wk = 0.0036364 k( 59) = ( 0.5000000 -0.5051300 -0.7455491), wk = 0.0036364 k( 60) = ( 0.5000000 -0.4930118 -0.7651893), wk = 0.0036364 k( 61) = ( 0.5000000 -0.4808935 -0.7848294), wk = 0.0036364 k( 62) = ( 0.5000000 -0.4687753 -0.8044696), wk = 0.0036364 k( 63) = ( 0.5000000 -0.4566570 -0.8241098), wk = 0.0036364 k( 64) = ( 0.5000000 -0.4445388 -0.8437499), wk = 0.0036364 k( 65) = ( 0.5000000 -0.4324205 -0.8633901), wk = 0.0036364 k( 66) = ( 0.5000000 -0.4203022 -0.8830303), wk = 0.0036364 k( 67) = ( 0.5000000 -0.4081840 -0.9026705), wk = 0.0036364 k( 68) = ( 0.5000000 -0.3960657 -0.9223106), wk = 0.0036364 k( 69) = ( 0.5000000 -0.3839475 -0.9419508), wk = 0.0036364 k( 70) = ( 0.5000000 -0.3718292 -0.9615910), wk = 0.0036364 k( 71) = ( 0.8096469 -0.2724853 -0.7636346), wk = 0.0036364 k( 72) = ( 0.8024458 -0.2624178 -0.7435738), wk = 0.0036364 k( 73) = ( 0.7952447 -0.2523504 -0.7235131), wk = 0.0036364 k( 74) = ( 0.7880436 -0.2422829 -0.7034523), wk = 0.0036364 k( 75) = ( 0.7808426 -0.2322155 -0.6833915), wk = 0.0036364 k( 76) = ( 0.7736415 -0.2221481 -0.6633308), wk = 0.0036364 k( 77) = ( 0.7664404 -0.2120806 -0.6432700), wk = 0.0036364 k( 78) = ( 0.7592393 -0.2020132 -0.6232092), wk = 0.0036364 k( 79) = ( 0.7520382 -0.1919457 -0.6031485), wk = 0.0036364 k( 80) = ( 0.7448371 -0.1818783 -0.5830877), wk = 0.0036364 k( 81) = ( 0.7376360 -0.1718108 -0.5630269), wk = 0.0036364 k( 82) = ( 0.7304349 -0.1617434 -0.5429662), wk = 0.0036364 k( 83) = ( 0.7232338 -0.1516759 -0.5229054), wk = 0.0036364 k( 84) = ( 0.7160327 -0.1416085 -0.5028447), wk = 0.0036364 k( 85) = ( 0.7088317 -0.1315410 -0.4827839), wk = 0.0036364 k( 86) = ( 0.7016306 -0.1214736 -0.4627232), wk = 0.0036364 k( 87) = ( 0.6944295 -0.1114062 -0.4426624), wk = 0.0036364 k( 88) = ( 0.6872284 -0.1013387 -0.4226016), wk = 0.0036364 k( 89) = ( 0.6800273 -0.0912713 -0.4025408), wk = 0.0036364 k( 90) = ( 0.6728262 -0.0812038 -0.3824801), wk = 0.0036364 k( 91) = ( 0.6656251 -0.0711364 -0.3624193), wk = 0.0036364 k( 92) = ( 0.6584240 -0.0610689 -0.3423586), wk = 0.0036364 k( 93) = ( 0.6512229 -0.0510015 -0.3222978), wk = 0.0036364 k( 94) = ( 0.6440218 -0.0409340 -0.3022371), wk = 0.0036364 k( 95) = ( 0.6368207 -0.0308666 -0.2821763), wk = 0.0036364 k( 96) = ( 0.6296196 -0.0207991 -0.2621155), wk = 0.0036364 k( 97) = ( 0.6224186 -0.0107317 -0.2420548), wk = 0.0036364 k( 98) = ( 0.6152175 -0.0006643 -0.2219940), wk = 0.0036364 k( 99) = ( 0.6080164 0.0094032 -0.2019332), wk = 0.0036364 k( 100) = ( 0.6008153 0.0194706 -0.1818725), wk = 0.0036364 k( 101) = ( 0.5936142 0.0295381 -0.1618117), wk = 0.0036364 k( 102) = ( 0.5864131 0.0396055 -0.1417510), wk = 0.0036364 k( 103) = ( 0.5792120 0.0496730 -0.1216902), wk = 0.0036364 k( 104) = ( 0.5720109 0.0597404 -0.1016294), wk = 0.0036364 k( 105) = ( 0.5648098 0.0698079 -0.0815687), wk = 0.0036364 k( 106) = ( 0.5576087 0.0798753 -0.0615079), wk = 0.0036364 k( 107) = ( 0.5504076 0.0899427 -0.0414471), wk = 0.0036364 k( 108) = ( 0.5432065 0.1000102 -0.0213864), wk = 0.0036364 k( 109) = ( 0.5360055 0.1100776 -0.0013256), wk = 0.0036364 k( 110) = ( 0.5288044 0.1201451 0.0187351), wk = 0.0036364 k( 111) = ( 0.5216033 0.1302125 0.0387959), wk = 0.0036364 k( 112) = ( 0.5144022 0.1402800 0.0588567), wk = 0.0036364 k( 113) = ( 0.5072011 0.1503474 0.0789174), wk = 0.0036364 k( 114) = ( 0.5000000 0.1604149 0.0989782), wk = 0.0036364 k( 115) = ( 0.5000000 0.1604149 0.0989782), wk = 0.0036364 k( 116) = ( 0.4782609 0.1534403 0.0946748), wk = 0.0036364 k( 117) = ( 0.4565217 0.1464657 0.0903714), wk = 0.0036364 k( 118) = ( 0.4347826 0.1394912 0.0860680), wk = 0.0036364 k( 119) = ( 0.4130435 0.1325166 0.0817646), wk = 0.0036364 k( 120) = ( 0.3913044 0.1255421 0.0774612), wk = 0.0036364 k( 121) = ( 0.3695652 0.1185675 0.0731578), wk = 0.0036364 k( 122) = ( 0.3478261 0.1115929 0.0688544), wk = 0.0036364 k( 123) = ( 0.3260870 0.1046184 0.0645510), wk = 0.0036364 k( 124) = ( 0.3043478 0.0976438 0.0602476), wk = 0.0036364 k( 125) = ( 0.2826087 0.0906693 0.0559442), wk = 0.0036364 k( 126) = ( 0.2608696 0.0836947 0.0516408), wk = 0.0036364 k( 127) = ( 0.2391304 0.0767201 0.0473374), wk = 0.0036364 k( 128) = ( 0.2173913 0.0697456 0.0430340), wk = 0.0036364 k( 129) = ( 0.1956522 0.0627710 0.0387306), wk = 0.0036364 k( 130) = ( 0.1739130 0.0557965 0.0344272), wk = 0.0036364 k( 131) = ( 0.1521739 0.0488219 0.0301238), wk = 0.0036364 k( 132) = ( 0.1304348 0.0418474 0.0258204), wk = 0.0036364 k( 133) = ( 0.1086957 0.0348728 0.0215170), wk = 0.0036364 k( 134) = ( 0.0869565 0.0278982 0.0172136), wk = 0.0036364 k( 135) = ( 0.0652174 0.0209237 0.0129102), wk = 0.0036364 k( 136) = ( 0.0434783 0.0139491 0.0086068), wk = 0.0036364 k( 137) = ( 0.0217391 0.0069746 0.0043034), wk = 0.0036364 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 140) = ( 0.0071912 -0.0100536 -0.0200332), wk = 0.0036364 k( 141) = ( 0.0143824 -0.0201072 -0.0400663), wk = 0.0036364 k( 142) = ( 0.0215735 -0.0301608 -0.0600994), wk = 0.0036364 k( 143) = ( 0.0287647 -0.0402143 -0.0801326), wk = 0.0036364 k( 144) = ( 0.0359559 -0.0502679 -0.1001657), wk = 0.0036364 k( 145) = ( 0.0431471 -0.0603215 -0.1201989), wk = 0.0036364 k( 146) = ( 0.0503382 -0.0703751 -0.1402320), wk = 0.0036364 k( 147) = ( 0.0575294 -0.0804287 -0.1602652), wk = 0.0036364 k( 148) = ( 0.0647206 -0.0904823 -0.1802983), wk = 0.0036364 k( 149) = ( 0.0719118 -0.1005359 -0.2003315), wk = 0.0036364 k( 150) = ( 0.0791030 -0.1105894 -0.2203646), wk = 0.0036364 k( 151) = ( 0.0862941 -0.1206430 -0.2403977), wk = 0.0036364 k( 152) = ( 0.0934853 -0.1306966 -0.2604309), wk = 0.0036364 k( 153) = ( 0.1006765 -0.1407502 -0.2804640), wk = 0.0036364 k( 154) = ( 0.1078677 -0.1508038 -0.3004972), wk = 0.0036364 k( 155) = ( 0.1150589 -0.1608574 -0.3205303), wk = 0.0036364 k( 156) = ( 0.1222500 -0.1709109 -0.3405635), wk = 0.0036364 k( 157) = ( 0.1294412 -0.1809645 -0.3605966), wk = 0.0036364 k( 158) = ( 0.1366324 -0.1910181 -0.3806298), wk = 0.0036364 k( 159) = ( 0.1438236 -0.2010717 -0.4006629), wk = 0.0036364 k( 160) = ( 0.1510147 -0.2111253 -0.4206960), wk = 0.0036364 k( 161) = ( 0.1582059 -0.2211789 -0.4407292), wk = 0.0036364 k( 162) = ( 0.1653971 -0.2312325 -0.4607623), wk = 0.0036364 k( 163) = ( 0.1725883 -0.2412861 -0.4807955), wk = 0.0036364 k( 164) = ( 0.1797795 -0.2513396 -0.5008286), wk = 0.0036364 k( 165) = ( 0.1869706 -0.2613932 -0.5208618), wk = 0.0036364 k( 166) = ( 0.1941618 -0.2714468 -0.5408949), wk = 0.0036364 k( 167) = ( 0.2013530 -0.2815004 -0.5609281), wk = 0.0036364 k( 168) = ( 0.2085442 -0.2915540 -0.5809612), wk = 0.0036364 k( 169) = ( 0.2157353 -0.3016076 -0.6009943), wk = 0.0036364 k( 170) = ( 0.2229265 -0.3116611 -0.6210275), wk = 0.0036364 k( 171) = ( 0.2301177 -0.3217147 -0.6410606), wk = 0.0036364 k( 172) = ( 0.2373089 -0.3317683 -0.6610938), wk = 0.0036364 k( 173) = ( 0.2445000 -0.3418219 -0.6811269), wk = 0.0036364 k( 174) = ( 0.2516912 -0.3518755 -0.7011601), wk = 0.0036364 k( 175) = ( 0.2588824 -0.3619291 -0.7211932), wk = 0.0036364 k( 176) = ( 0.2660736 -0.3719827 -0.7412264), wk = 0.0036364 k( 177) = ( 0.2732648 -0.3820362 -0.7612595), wk = 0.0036364 k( 178) = ( 0.2804559 -0.3920898 -0.7812927), wk = 0.0036364 k( 179) = ( 0.2876471 -0.4021434 -0.8013258), wk = 0.0036364 k( 180) = ( 0.2948383 -0.4121970 -0.8213589), wk = 0.0036364 k( 181) = ( 0.3020295 -0.4222506 -0.8413921), wk = 0.0036364 k( 182) = ( 0.3092206 -0.4323042 -0.8614252), wk = 0.0036364 k( 183) = ( 0.3164118 -0.4423577 -0.8814584), wk = 0.0036364 k( 184) = ( 0.3236030 -0.4524113 -0.9014915), wk = 0.0036364 k( 185) = ( 0.3307942 -0.4624649 -0.9215247), wk = 0.0036364 k( 186) = ( 0.3379854 -0.4725185 -0.9415578), wk = 0.0036364 k( 187) = ( 0.3451765 -0.4825721 -0.9615910), wk = 0.0036364 k( 188) = ( 0.6548235 -0.3221572 -0.8626128), wk = 0.0036364 k( 189) = ( 0.6477860 -0.3002221 -0.8626128), wk = 0.0036364 k( 190) = ( 0.6407486 -0.2782870 -0.8626128), wk = 0.0036364 k( 191) = ( 0.6337112 -0.2563519 -0.8626128), wk = 0.0036364 k( 192) = ( 0.6266737 -0.2344169 -0.8626128), wk = 0.0036364 k( 193) = ( 0.6196363 -0.2124818 -0.8626128), wk = 0.0036364 k( 194) = ( 0.6125989 -0.1905467 -0.8626128), wk = 0.0036364 k( 195) = ( 0.6055614 -0.1686116 -0.8626128), wk = 0.0036364 k( 196) = ( 0.5985240 -0.1466765 -0.8626128), wk = 0.0036364 k( 197) = ( 0.5914866 -0.1247414 -0.8626128), wk = 0.0036364 k( 198) = ( 0.5844492 -0.1028063 -0.8626128), wk = 0.0036364 k( 199) = ( 0.5774117 -0.0808712 -0.8626128), wk = 0.0036364 k( 200) = ( 0.5703743 -0.0589361 -0.8626128), wk = 0.0036364 k( 201) = ( 0.5633369 -0.0370010 -0.8626128), wk = 0.0036364 k( 202) = ( 0.5562994 -0.0150659 -0.8626128), wk = 0.0036364 k( 203) = ( 0.5492620 0.0068692 -0.8626128), wk = 0.0036364 k( 204) = ( 0.5422246 0.0288043 -0.8626128), wk = 0.0036364 k( 205) = ( 0.5351871 0.0507394 -0.8626128), wk = 0.0036364 k( 206) = ( 0.5281497 0.0726745 -0.8626128), wk = 0.0036364 k( 207) = ( 0.5211123 0.0946096 -0.8626128), wk = 0.0036364 k( 208) = ( 0.5140749 0.1165447 -0.8626128), wk = 0.0036364 k( 209) = ( 0.5070374 0.1384798 -0.8626128), wk = 0.0036364 k( 210) = ( 0.5000000 0.1604149 -0.8626128), wk = 0.0036364 k( 211) = ( 0.5000000 0.1604149 -0.8626128), wk = 0.0036364 k( 212) = ( 0.5172026 0.1659340 -0.8516152), wk = 0.0036364 k( 213) = ( 0.5344052 0.1714531 -0.8406176), wk = 0.0036364 k( 214) = ( 0.5516078 0.1769722 -0.8296200), wk = 0.0036364 k( 215) = ( 0.5688104 0.1824913 -0.8186225), wk = 0.0036364 k( 216) = ( 0.5860130 0.1880104 -0.8076249), wk = 0.0036364 k( 217) = ( 0.6032156 0.1935295 -0.7966273), wk = 0.0036364 k( 218) = ( 0.6204182 0.1990486 -0.7856297), wk = 0.0036364 k( 219) = ( 0.6376209 0.2045677 -0.7746322), wk = 0.0036364 k( 220) = ( 0.6548235 0.2100868 -0.7636346), wk = 0.0036364 k( 221) = ( 0.6548235 0.2100868 -0.7636346), wk = 0.0036364 k( 222) = ( 0.6506390 0.2087443 -0.7403207), wk = 0.0036364 k( 223) = ( 0.6464546 0.2074018 -0.7170069), wk = 0.0036364 k( 224) = ( 0.6422702 0.2060594 -0.6936930), wk = 0.0036364 k( 225) = ( 0.6380858 0.2047169 -0.6703791), wk = 0.0036364 k( 226) = ( 0.6339014 0.2033744 -0.6470653), wk = 0.0036364 k( 227) = ( 0.6297170 0.2020319 -0.6237514), wk = 0.0036364 k( 228) = ( 0.6255325 0.2006894 -0.6004376), wk = 0.0036364 k( 229) = ( 0.6213481 0.1993469 -0.5771237), wk = 0.0036364 k( 230) = ( 0.6171637 0.1980044 -0.5538099), wk = 0.0036364 k( 231) = ( 0.6129793 0.1966620 -0.5304960), wk = 0.0036364 k( 232) = ( 0.6087949 0.1953195 -0.5071821), wk = 0.0036364 k( 233) = ( 0.6046105 0.1939770 -0.4838683), wk = 0.0036364 k( 234) = ( 0.6004260 0.1926345 -0.4605544), wk = 0.0036364 k( 235) = ( 0.5962416 0.1912920 -0.4372406), wk = 0.0036364 k( 236) = ( 0.5920572 0.1899495 -0.4139267), wk = 0.0036364 k( 237) = ( 0.5878728 0.1886071 -0.3906128), wk = 0.0036364 k( 238) = ( 0.5836884 0.1872646 -0.3672990), wk = 0.0036364 k( 239) = ( 0.5795039 0.1859221 -0.3439851), wk = 0.0036364 k( 240) = ( 0.5753195 0.1845796 -0.3206713), wk = 0.0036364 k( 241) = ( 0.5711351 0.1832371 -0.2973574), wk = 0.0036364 k( 242) = ( 0.5669507 0.1818946 -0.2740435), wk = 0.0036364 k( 243) = ( 0.5627663 0.1805521 -0.2507297), wk = 0.0036364 k( 244) = ( 0.5585819 0.1792097 -0.2274158), wk = 0.0036364 k( 245) = ( 0.5543974 0.1778672 -0.2041020), wk = 0.0036364 k( 246) = ( 0.5502130 0.1765247 -0.1807881), wk = 0.0036364 k( 247) = ( 0.5460286 0.1751822 -0.1574742), wk = 0.0036364 k( 248) = ( 0.5418442 0.1738397 -0.1341604), wk = 0.0036364 k( 249) = ( 0.5376598 0.1724972 -0.1108465), wk = 0.0036364 k( 250) = ( 0.5334753 0.1711547 -0.0875327), wk = 0.0036364 k( 251) = ( 0.5292909 0.1698123 -0.0642188), wk = 0.0036364 k( 252) = ( 0.5251065 0.1684698 -0.0409050), wk = 0.0036364 k( 253) = ( 0.5209221 0.1671273 -0.0175911), wk = 0.0036364 k( 254) = ( 0.5167377 0.1657848 0.0057228), wk = 0.0036364 k( 255) = ( 0.5125532 0.1644423 0.0290366), wk = 0.0036364 k( 256) = ( 0.5083688 0.1630998 0.0523505), wk = 0.0036364 k( 257) = ( 0.5041844 0.1617573 0.0756643), wk = 0.0036364 k( 258) = ( 0.5000000 0.1604149 0.0989782), wk = 0.0036364 k( 259) = ( 0.5000000 -0.6990222 -0.4313064), wk = 0.0036364 k( 260) = ( 0.5193529 -0.6889962 -0.4251202), wk = 0.0036364 k( 261) = ( 0.5387059 -0.6789703 -0.4189341), wk = 0.0036364 k( 262) = ( 0.5580588 -0.6689444 -0.4127480), wk = 0.0036364 k( 263) = ( 0.5774117 -0.6589185 -0.4065618), wk = 0.0036364 k( 264) = ( 0.5967647 -0.6488925 -0.4003757), wk = 0.0036364 k( 265) = ( 0.6161176 -0.6388666 -0.3941896), wk = 0.0036364 k( 266) = ( 0.6354705 -0.6288407 -0.3880034), wk = 0.0036364 k( 267) = ( 0.6548235 -0.6188147 -0.3818173), wk = 0.0036364 k( 268) = ( 0.6741764 -0.6087888 -0.3756312), wk = 0.0036364 k( 269) = ( 0.6935293 -0.5987629 -0.3694450), wk = 0.0036364 k( 270) = ( 0.7128823 -0.5887369 -0.3632589), wk = 0.0036364 k( 271) = ( 0.7322352 -0.5787110 -0.3570727), wk = 0.0036364 k( 272) = ( 0.7515881 -0.5686851 -0.3508866), wk = 0.0036364 k( 273) = ( 0.7709411 -0.5586592 -0.3447005), wk = 0.0036364 k( 274) = ( 0.7902940 -0.5486332 -0.3385143), wk = 0.0036364 k( 275) = ( 0.8096469 -0.5386073 -0.3323282), wk = 0.0036364 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 2) = ( 0.0121951 -0.0000000 0.0000000), wk = 0.0036364 k( 3) = ( 0.0243902 -0.0000000 0.0000000), wk = 0.0036364 k( 4) = ( 0.0365854 0.0000000 0.0000000), wk = 0.0036364 k( 5) = ( 0.0487805 0.0000000 0.0000000), wk = 0.0036364 k( 6) = ( 0.0609756 -0.0000000 0.0000000), wk = 0.0036364 k( 7) = ( 0.0731707 -0.0000000 0.0000000), wk = 0.0036364 k( 8) = ( 0.0853658 -0.0000000 0.0000000), wk = 0.0036364 k( 9) = ( 0.0975610 0.0000000 0.0000000), wk = 0.0036364 k( 10) = ( 0.1097561 -0.0000000 0.0000000), wk = 0.0036364 k( 11) = ( 0.1219512 -0.0000000 0.0000000), wk = 0.0036364 k( 12) = ( 0.1341463 -0.0000000 0.0000000), wk = 0.0036364 k( 13) = ( 0.1463415 -0.0000000 0.0000000), wk = 0.0036364 k( 14) = ( 0.1585366 -0.0000000 0.0000000), wk = 0.0036364 k( 15) = ( 0.1707317 -0.0000000 0.0000000), wk = 0.0036364 k( 16) = ( 0.1829268 -0.0000000 -0.0000000), wk = 0.0036364 k( 17) = ( 0.1951219 -0.0000000 0.0000000), wk = 0.0036364 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0036364 k( 19) = ( 0.2195122 -0.0000000 0.0000000), wk = 0.0036364 k( 20) = ( 0.2317073 -0.0000000 0.0000000), wk = 0.0036364 k( 21) = ( 0.2439024 -0.0000000 0.0000000), wk = 0.0036364 k( 22) = ( 0.2560976 -0.0000000 0.0000000), wk = 0.0036364 k( 23) = ( 0.2682927 -0.0000000 0.0000000), wk = 0.0036364 k( 24) = ( 0.2804878 -0.0000000 -0.0000000), wk = 0.0036364 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0036364 k( 26) = ( 0.3048781 -0.0000000 0.0000000), wk = 0.0036364 k( 27) = ( 0.3170732 -0.0000000 0.0000000), wk = 0.0036364 k( 28) = ( 0.3292683 0.0000000 0.0000000), wk = 0.0036364 k( 29) = ( 0.3414634 -0.0000000 0.0000000), wk = 0.0036364 k( 30) = ( 0.3536585 0.0000000 0.0000000), wk = 0.0036364 k( 31) = ( 0.3658537 -0.0000000 -0.0000000), wk = 0.0036364 k( 32) = ( 0.3780488 0.0000000 0.0000000), wk = 0.0036364 k( 33) = ( 0.3902439 -0.0000000 0.0000000), wk = 0.0036364 k( 34) = ( 0.4024390 -0.0000000 0.0000000), wk = 0.0036364 k( 35) = ( 0.4146341 -0.0000000 0.0000000), wk = 0.0036364 k( 36) = ( 0.4268293 -0.0000000 0.0000000), wk = 0.0036364 k( 37) = ( 0.4390244 -0.0000000 0.0000000), wk = 0.0036364 k( 38) = ( 0.4512195 0.0000000 0.0000000), wk = 0.0036364 k( 39) = ( 0.4634146 -0.0000000 0.0000000), wk = 0.0036364 k( 40) = ( 0.4756098 -0.0000000 -0.0000000), wk = 0.0036364 k( 41) = ( 0.4878049 -0.0000000 0.0000000), wk = 0.0036364 k( 42) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0036364 k( 43) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0036364 k( 44) = ( 0.5000000 0.0070501 -0.0070501), wk = 0.0036364 k( 45) = ( 0.5000000 0.0141002 -0.0141002), wk = 0.0036364 k( 46) = ( 0.5000000 0.0211503 -0.0211503), wk = 0.0036364 k( 47) = ( 0.5000000 0.0282005 -0.0282005), wk = 0.0036364 k( 48) = ( 0.5000000 0.0352506 -0.0352506), wk = 0.0036364 k( 49) = ( 0.5000000 0.0423007 -0.0423007), wk = 0.0036364 k( 50) = ( 0.5000000 0.0493508 -0.0493508), wk = 0.0036364 k( 51) = ( 0.5000000 0.0564009 -0.0564009), wk = 0.0036364 k( 52) = ( 0.5000000 0.0634510 -0.0634510), wk = 0.0036364 k( 53) = ( 0.5000000 0.0705011 -0.0705011), wk = 0.0036364 k( 54) = ( 0.5000000 0.0775513 -0.0775512), wk = 0.0036364 k( 55) = ( 0.5000000 0.0846014 -0.0846014), wk = 0.0036364 k( 56) = ( 0.5000000 0.0916515 -0.0916515), wk = 0.0036364 k( 57) = ( 0.5000000 0.0987016 -0.0987016), wk = 0.0036364 k( 58) = ( 0.5000000 0.1057517 -0.1057517), wk = 0.0036364 k( 59) = ( 0.5000000 0.1128018 -0.1128018), wk = 0.0036364 k( 60) = ( 0.5000000 0.1198519 -0.1198519), wk = 0.0036364 k( 61) = ( 0.5000000 0.1269020 -0.1269020), wk = 0.0036364 k( 62) = ( 0.5000000 0.1339522 -0.1339522), wk = 0.0036364 k( 63) = ( 0.5000000 0.1410023 -0.1410023), wk = 0.0036364 k( 64) = ( 0.5000000 0.1480524 -0.1480524), wk = 0.0036364 k( 65) = ( 0.5000000 0.1551025 -0.1551025), wk = 0.0036364 k( 66) = ( 0.5000000 0.1621526 -0.1621526), wk = 0.0036364 k( 67) = ( 0.5000000 0.1692027 -0.1692027), wk = 0.0036364 k( 68) = ( 0.5000000 0.1762528 -0.1762528), wk = 0.0036364 k( 69) = ( 0.5000000 0.1833030 -0.1833030), wk = 0.0036364 k( 70) = ( 0.5000000 0.1903531 -0.1903531), wk = 0.0036364 k( 71) = ( 0.8096469 0.5000000 0.1903531), wk = 0.0036364 k( 72) = ( 0.8024458 0.5000000 0.1975542), wk = 0.0036364 k( 73) = ( 0.7952447 0.5000000 0.2047552), wk = 0.0036364 k( 74) = ( 0.7880436 0.5000000 0.2119564), wk = 0.0036364 k( 75) = ( 0.7808426 0.5000000 0.2191574), wk = 0.0036364 k( 76) = ( 0.7736415 0.5000000 0.2263585), wk = 0.0036364 k( 77) = ( 0.7664404 0.5000000 0.2335596), wk = 0.0036364 k( 78) = ( 0.7592393 0.5000000 0.2407607), wk = 0.0036364 k( 79) = ( 0.7520382 0.5000000 0.2479618), wk = 0.0036364 k( 80) = ( 0.7448371 0.5000000 0.2551629), wk = 0.0036364 k( 81) = ( 0.7376360 0.5000000 0.2623640), wk = 0.0036364 k( 82) = ( 0.7304349 0.5000000 0.2695651), wk = 0.0036364 k( 83) = ( 0.7232338 0.5000000 0.2767662), wk = 0.0036364 k( 84) = ( 0.7160327 0.5000000 0.2839673), wk = 0.0036364 k( 85) = ( 0.7088317 0.5000000 0.2911684), wk = 0.0036364 k( 86) = ( 0.7016306 0.5000000 0.2983694), wk = 0.0036364 k( 87) = ( 0.6944295 0.5000000 0.3055705), wk = 0.0036364 k( 88) = ( 0.6872284 0.5000000 0.3127716), wk = 0.0036364 k( 89) = ( 0.6800273 0.5000000 0.3199727), wk = 0.0036364 k( 90) = ( 0.6728262 0.5000000 0.3271738), wk = 0.0036364 k( 91) = ( 0.6656251 0.5000000 0.3343749), wk = 0.0036364 k( 92) = ( 0.6584240 0.5000000 0.3415760), wk = 0.0036364 k( 93) = ( 0.6512229 0.5000000 0.3487771), wk = 0.0036364 k( 94) = ( 0.6440218 0.5000000 0.3559782), wk = 0.0036364 k( 95) = ( 0.6368207 0.5000000 0.3631793), wk = 0.0036364 k( 96) = ( 0.6296196 0.5000000 0.3703804), wk = 0.0036364 k( 97) = ( 0.6224186 0.5000000 0.3775815), wk = 0.0036364 k( 98) = ( 0.6152175 0.5000000 0.3847825), wk = 0.0036364 k( 99) = ( 0.6080164 0.5000000 0.3919836), wk = 0.0036364 k( 100) = ( 0.6008153 0.5000000 0.3991847), wk = 0.0036364 k( 101) = ( 0.5936142 0.5000000 0.4063858), wk = 0.0036364 k( 102) = ( 0.5864131 0.5000000 0.4135869), wk = 0.0036364 k( 103) = ( 0.5792120 0.5000000 0.4207880), wk = 0.0036364 k( 104) = ( 0.5720109 0.5000000 0.4279891), wk = 0.0036364 k( 105) = ( 0.5648098 0.5000000 0.4351902), wk = 0.0036364 k( 106) = ( 0.5576087 0.5000000 0.4423913), wk = 0.0036364 k( 107) = ( 0.5504076 0.5000000 0.4495924), wk = 0.0036364 k( 108) = ( 0.5432065 0.5000000 0.4567935), wk = 0.0036364 k( 109) = ( 0.5360055 0.5000000 0.4639945), wk = 0.0036364 k( 110) = ( 0.5288044 0.5000000 0.4711956), wk = 0.0036364 k( 111) = ( 0.5216033 0.5000000 0.4783967), wk = 0.0036364 k( 112) = ( 0.5144022 0.5000000 0.4855978), wk = 0.0036364 k( 113) = ( 0.5072011 0.5000000 0.4927989), wk = 0.0036364 k( 114) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 115) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 116) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0036364 k( 117) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0036364 k( 118) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0036364 k( 119) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0036364 k( 120) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0036364 k( 121) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0036364 k( 122) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0036364 k( 123) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0036364 k( 124) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0036364 k( 125) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0036364 k( 126) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0036364 k( 127) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0036364 k( 128) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0036364 k( 129) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0036364 k( 130) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0036364 k( 131) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0036364 k( 132) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0036364 k( 133) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0036364 k( 134) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0036364 k( 135) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0036364 k( 136) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0036364 k( 137) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0036364 k( 138) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0036364 k( 140) = ( 0.0071912 -0.0000000 -0.0071912), wk = 0.0036364 k( 141) = ( 0.0143824 -0.0000000 -0.0143824), wk = 0.0036364 k( 142) = ( 0.0215735 0.0000000 -0.0215735), wk = 0.0036364 k( 143) = ( 0.0287647 -0.0000000 -0.0287647), wk = 0.0036364 k( 144) = ( 0.0359559 -0.0000000 -0.0359559), wk = 0.0036364 k( 145) = ( 0.0431471 0.0000000 -0.0431471), wk = 0.0036364 k( 146) = ( 0.0503382 -0.0000000 -0.0503382), wk = 0.0036364 k( 147) = ( 0.0575294 -0.0000000 -0.0575294), wk = 0.0036364 k( 148) = ( 0.0647206 -0.0000000 -0.0647206), wk = 0.0036364 k( 149) = ( 0.0719118 -0.0000000 -0.0719118), wk = 0.0036364 k( 150) = ( 0.0791030 -0.0000000 -0.0791030), wk = 0.0036364 k( 151) = ( 0.0862941 -0.0000000 -0.0862941), wk = 0.0036364 k( 152) = ( 0.0934853 0.0000000 -0.0934853), wk = 0.0036364 k( 153) = ( 0.1006765 -0.0000000 -0.1006765), wk = 0.0036364 k( 154) = ( 0.1078677 -0.0000000 -0.1078677), wk = 0.0036364 k( 155) = ( 0.1150589 -0.0000000 -0.1150589), wk = 0.0036364 k( 156) = ( 0.1222500 -0.0000000 -0.1222500), wk = 0.0036364 k( 157) = ( 0.1294412 -0.0000000 -0.1294412), wk = 0.0036364 k( 158) = ( 0.1366324 -0.0000000 -0.1366324), wk = 0.0036364 k( 159) = ( 0.1438236 -0.0000000 -0.1438236), wk = 0.0036364 k( 160) = ( 0.1510147 -0.0000000 -0.1510147), wk = 0.0036364 k( 161) = ( 0.1582059 -0.0000000 -0.1582059), wk = 0.0036364 k( 162) = ( 0.1653971 -0.0000000 -0.1653971), wk = 0.0036364 k( 163) = ( 0.1725883 -0.0000000 -0.1725883), wk = 0.0036364 k( 164) = ( 0.1797795 -0.0000000 -0.1797794), wk = 0.0036364 k( 165) = ( 0.1869706 0.0000000 -0.1869706), wk = 0.0036364 k( 166) = ( 0.1941618 -0.0000000 -0.1941618), wk = 0.0036364 k( 167) = ( 0.2013530 -0.0000000 -0.2013530), wk = 0.0036364 k( 168) = ( 0.2085442 -0.0000000 -0.2085442), wk = 0.0036364 k( 169) = ( 0.2157353 0.0000000 -0.2157353), wk = 0.0036364 k( 170) = ( 0.2229265 0.0000000 -0.2229265), wk = 0.0036364 k( 171) = ( 0.2301177 0.0000000 -0.2301177), wk = 0.0036364 k( 172) = ( 0.2373089 -0.0000000 -0.2373089), wk = 0.0036364 k( 173) = ( 0.2445000 -0.0000000 -0.2445000), wk = 0.0036364 k( 174) = ( 0.2516912 -0.0000000 -0.2516912), wk = 0.0036364 k( 175) = ( 0.2588824 -0.0000000 -0.2588824), wk = 0.0036364 k( 176) = ( 0.2660736 -0.0000000 -0.2660736), wk = 0.0036364 k( 177) = ( 0.2732648 -0.0000000 -0.2732648), wk = 0.0036364 k( 178) = ( 0.2804559 -0.0000000 -0.2804559), wk = 0.0036364 k( 179) = ( 0.2876471 -0.0000000 -0.2876471), wk = 0.0036364 k( 180) = ( 0.2948383 -0.0000000 -0.2948383), wk = 0.0036364 k( 181) = ( 0.3020295 -0.0000000 -0.3020295), wk = 0.0036364 k( 182) = ( 0.3092206 -0.0000000 -0.3092206), wk = 0.0036364 k( 183) = ( 0.3164118 -0.0000000 -0.3164118), wk = 0.0036364 k( 184) = ( 0.3236030 -0.0000000 -0.3236030), wk = 0.0036364 k( 185) = ( 0.3307942 -0.0000000 -0.3307942), wk = 0.0036364 k( 186) = ( 0.3379854 -0.0000000 -0.3379854), wk = 0.0036364 k( 187) = ( 0.3451765 -0.0000000 -0.3451765), wk = 0.0036364 k( 188) = ( 0.6548235 0.3451765 0.0000000), wk = 0.0036364 k( 189) = ( 0.6477860 0.3522140 0.0000000), wk = 0.0036364 k( 190) = ( 0.6407486 0.3592514 0.0000000), wk = 0.0036364 k( 191) = ( 0.6337112 0.3662888 0.0000000), wk = 0.0036364 k( 192) = ( 0.6266737 0.3733263 0.0000000), wk = 0.0036364 k( 193) = ( 0.6196363 0.3803637 0.0000000), wk = 0.0036364 k( 194) = ( 0.6125989 0.3874011 -0.0000000), wk = 0.0036364 k( 195) = ( 0.6055614 0.3944385 0.0000000), wk = 0.0036364 k( 196) = ( 0.5985240 0.4014760 0.0000000), wk = 0.0036364 k( 197) = ( 0.5914866 0.4085134 0.0000000), wk = 0.0036364 k( 198) = ( 0.5844492 0.4155508 0.0000000), wk = 0.0036364 k( 199) = ( 0.5774117 0.4225883 0.0000000), wk = 0.0036364 k( 200) = ( 0.5703743 0.4296257 0.0000000), wk = 0.0036364 k( 201) = ( 0.5633369 0.4366631 0.0000000), wk = 0.0036364 k( 202) = ( 0.5562994 0.4437006 0.0000000), wk = 0.0036364 k( 203) = ( 0.5492620 0.4507380 0.0000000), wk = 0.0036364 k( 204) = ( 0.5422246 0.4577754 0.0000000), wk = 0.0036364 k( 205) = ( 0.5351871 0.4648128 0.0000000), wk = 0.0036364 k( 206) = ( 0.5281497 0.4718503 0.0000000), wk = 0.0036364 k( 207) = ( 0.5211123 0.4788877 0.0000000), wk = 0.0036364 k( 208) = ( 0.5140749 0.4859251 0.0000000), wk = 0.0036364 k( 209) = ( 0.5070374 0.4929626 0.0000000), wk = 0.0036364 k( 210) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 211) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0036364 k( 212) = ( 0.5172026 0.5172026 0.0211503), wk = 0.0036364 k( 213) = ( 0.5344052 0.5344052 0.0423007), wk = 0.0036364 k( 214) = ( 0.5516078 0.5516078 0.0634510), wk = 0.0036364 k( 215) = ( 0.5688104 0.5688104 0.0846014), wk = 0.0036364 k( 216) = ( 0.5860130 0.5860130 0.1057517), wk = 0.0036364 k( 217) = ( 0.6032156 0.6032156 0.1269020), wk = 0.0036364 k( 218) = ( 0.6204182 0.6204182 0.1480524), wk = 0.0036364 k( 219) = ( 0.6376209 0.6376209 0.1692027), wk = 0.0036364 k( 220) = ( 0.6548235 0.6548235 0.1903531), wk = 0.0036364 k( 221) = ( 0.6548235 0.6548235 0.1903531), wk = 0.0036364 k( 222) = ( 0.6506390 0.6506390 0.1987219), wk = 0.0036364 k( 223) = ( 0.6464546 0.6464546 0.2070907), wk = 0.0036364 k( 224) = ( 0.6422702 0.6422702 0.2154596), wk = 0.0036364 k( 225) = ( 0.6380858 0.6380858 0.2238284), wk = 0.0036364 k( 226) = ( 0.6339014 0.6339014 0.2321973), wk = 0.0036364 k( 227) = ( 0.6297170 0.6297170 0.2405661), wk = 0.0036364 k( 228) = ( 0.6255325 0.6255325 0.2489349), wk = 0.0036364 k( 229) = ( 0.6213481 0.6213481 0.2573038), wk = 0.0036364 k( 230) = ( 0.6171637 0.6171637 0.2656726), wk = 0.0036364 k( 231) = ( 0.6129793 0.6129793 0.2740414), wk = 0.0036364 k( 232) = ( 0.6087949 0.6087949 0.2824103), wk = 0.0036364 k( 233) = ( 0.6046105 0.6046105 0.2907791), wk = 0.0036364 k( 234) = ( 0.6004260 0.6004260 0.2991479), wk = 0.0036364 k( 235) = ( 0.5962416 0.5962416 0.3075168), wk = 0.0036364 k( 236) = ( 0.5920572 0.5920572 0.3158856), wk = 0.0036364 k( 237) = ( 0.5878728 0.5878728 0.3242545), wk = 0.0036364 k( 238) = ( 0.5836884 0.5836884 0.3326233), wk = 0.0036364 k( 239) = ( 0.5795039 0.5795039 0.3409921), wk = 0.0036364 k( 240) = ( 0.5753195 0.5753195 0.3493610), wk = 0.0036364 k( 241) = ( 0.5711351 0.5711351 0.3577298), wk = 0.0036364 k( 242) = ( 0.5669507 0.5669507 0.3660986), wk = 0.0036364 k( 243) = ( 0.5627663 0.5627663 0.3744675), wk = 0.0036364 k( 244) = ( 0.5585819 0.5585819 0.3828363), wk = 0.0036364 k( 245) = ( 0.5543974 0.5543974 0.3912051), wk = 0.0036364 k( 246) = ( 0.5502130 0.5502130 0.3995740), wk = 0.0036364 k( 247) = ( 0.5460286 0.5460286 0.4079428), wk = 0.0036364 k( 248) = ( 0.5418442 0.5418442 0.4163116), wk = 0.0036364 k( 249) = ( 0.5376598 0.5376598 0.4246805), wk = 0.0036364 k( 250) = ( 0.5334753 0.5334753 0.4330493), wk = 0.0036364 k( 251) = ( 0.5292909 0.5292909 0.4414182), wk = 0.0036364 k( 252) = ( 0.5251065 0.5251065 0.4497870), wk = 0.0036364 k( 253) = ( 0.5209221 0.5209221 0.4581558), wk = 0.0036364 k( 254) = ( 0.5167377 0.5167377 0.4665247), wk = 0.0036364 k( 255) = ( 0.5125532 0.5125532 0.4748935), wk = 0.0036364 k( 256) = ( 0.5083688 0.5083688 0.4832623), wk = 0.0036364 k( 257) = ( 0.5041844 0.5041844 0.4916312), wk = 0.0036364 k( 258) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0036364 k( 259) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0036364 k( 260) = ( 0.5193529 0.0215735 0.0215735), wk = 0.0036364 k( 261) = ( 0.5387059 0.0431471 0.0431471), wk = 0.0036364 k( 262) = ( 0.5580588 0.0647206 0.0647206), wk = 0.0036364 k( 263) = ( 0.5774117 0.0862941 0.0862941), wk = 0.0036364 k( 264) = ( 0.5967647 0.1078677 0.1078677), wk = 0.0036364 k( 265) = ( 0.6161176 0.1294412 0.1294412), wk = 0.0036364 k( 266) = ( 0.6354705 0.1510147 0.1510147), wk = 0.0036364 k( 267) = ( 0.6548235 0.1725883 0.1725883), wk = 0.0036364 k( 268) = ( 0.6741764 0.1941618 0.1941618), wk = 0.0036364 k( 269) = ( 0.6935293 0.2157353 0.2157353), wk = 0.0036364 k( 270) = ( 0.7128823 0.2373089 0.2373089), wk = 0.0036364 k( 271) = ( 0.7322352 0.2588824 0.2588824), wk = 0.0036364 k( 272) = ( 0.7515881 0.2804559 0.2804559), wk = 0.0036364 k( 273) = ( 0.7709411 0.3020295 0.3020295), wk = 0.0036364 k( 274) = ( 0.7902940 0.3236030 0.3236030), wk = 0.0036364 k( 275) = ( 0.8096469 0.3451765 0.3451765), wk = 0.0036364 Dense grid: 44059 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 36885 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 264, 36) NL pseudopotentials 0.21 Mb ( 132, 102) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1225) G-vector shells 0.01 Mb ( 1044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 264, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.11 Mb ( 102, 2, 36) The potential is recalculated from file : ./PbI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.5 secs Computing kpt #: 6 total cpu time spent up to now is 4.9 secs Computing kpt #: 7 total cpu time spent up to now is 5.4 secs Computing kpt #: 8 total cpu time spent up to now is 5.9 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 7.0 secs Computing kpt #: 11 total cpu time spent up to now is 7.7 secs Computing kpt #: 12 total cpu time spent up to now is 8.3 secs Computing kpt #: 13 total cpu time spent up to now is 8.8 secs Computing kpt #: 14 total cpu time spent up to now is 9.3 secs Computing kpt #: 15 total cpu time spent up to now is 9.8 secs Computing kpt #: 16 total cpu time spent up to now is 10.3 secs Computing kpt #: 17 total cpu time spent up to now is 10.7 secs Computing kpt #: 18 total cpu time spent up to now is 11.2 secs Computing kpt #: 19 total cpu time spent up to now is 11.6 secs Computing kpt #: 20 total cpu time spent up to now is 12.0 secs Computing kpt #: 21 total cpu time spent up to now is 12.5 secs Computing kpt #: 22 total cpu time spent up to now is 13.0 secs Computing kpt #: 23 total cpu time spent up to now is 13.4 secs Computing kpt #: 24 total cpu time spent up to now is 13.9 secs Computing kpt #: 25 total cpu time spent up to now is 14.3 secs Computing kpt #: 26 total cpu time spent up to now is 14.7 secs Computing kpt #: 27 total cpu time spent up to now is 15.1 secs Computing kpt #: 28 total cpu time spent up to now is 15.4 secs Computing kpt #: 29 total cpu time spent up to now is 15.8 secs Computing kpt #: 30 total cpu time spent up to now is 16.2 secs Computing kpt #: 31 total cpu time spent up to now is 16.5 secs Computing kpt #: 32 total cpu time spent up to now is 16.9 secs Computing kpt #: 33 total cpu time spent up to now is 17.3 secs Computing kpt #: 34 total cpu time spent up to now is 17.6 secs Computing kpt #: 35 total cpu time spent up to now is 18.0 secs Computing kpt #: 36 total cpu time spent up to now is 18.3 secs Computing kpt #: 37 total cpu time spent up to now is 18.7 secs Computing kpt #: 38 total cpu time spent up to now is 19.1 secs Computing kpt #: 39 total cpu time spent up to now is 19.4 secs Computing kpt #: 40 total cpu time spent up to now is 19.8 secs Computing kpt #: 41 total cpu time spent up to now is 20.1 secs Computing kpt #: 42 total cpu time spent up to now is 20.5 secs Computing kpt #: 43 total cpu time spent up to now is 20.8 secs Computing kpt #: 44 total cpu time spent up to now is 21.2 secs Computing kpt #: 45 total cpu time spent up to now is 21.5 secs Computing kpt #: 46 total cpu time spent up to now is 21.9 secs Computing kpt #: 47 total cpu time spent up to now is 22.2 secs Computing kpt #: 48 total cpu time spent up to now is 22.6 secs Computing kpt #: 49 total cpu time spent up to now is 22.9 secs Computing kpt #: 50 total cpu time spent up to now is 23.3 secs Computing kpt #: 51 total cpu time spent up to now is 23.7 secs Computing kpt #: 52 total cpu time spent up to now is 24.0 secs Computing kpt #: 53 total cpu time spent up to now is 24.4 secs Computing kpt #: 54 total cpu time spent up to now is 24.8 secs Computing kpt #: 55 total cpu time spent up to now is 25.1 secs Computing kpt #: 56 total cpu time spent up to now is 25.6 secs Computing kpt #: 57 total cpu time spent up to now is 26.0 secs Computing kpt #: 58 total cpu time spent up to now is 26.5 secs Computing kpt #: 59 total cpu time spent up to now is 27.0 secs Computing kpt #: 60 total cpu time spent up to now is 27.5 secs Computing kpt #: 61 total cpu time spent up to now is 28.1 secs Computing kpt #: 62 total cpu time spent up to now is 28.8 secs Computing kpt #: 63 total cpu time spent up to now is 29.4 secs Computing kpt #: 64 total cpu time spent up to now is 30.0 secs Computing kpt #: 65 total cpu time spent up to now is 30.7 secs Computing kpt #: 66 total cpu time spent up to now is 31.3 secs Computing kpt #: 67 total cpu time spent up to now is 32.0 secs Computing kpt #: 68 total cpu time spent up to now is 32.6 secs Computing kpt #: 69 total cpu time spent up to now is 33.2 secs Computing kpt #: 70 total cpu time spent up to now is 33.8 secs Computing kpt #: 71 total cpu time spent up to now is 34.3 secs Computing kpt #: 72 total cpu time spent up to now is 34.9 secs Computing kpt #: 73 total cpu time spent up to now is 35.4 secs Computing kpt #: 74 total cpu time spent up to now is 36.0 secs Computing kpt #: 75 total cpu time spent up to now is 36.5 secs Computing kpt #: 76 total cpu time spent up to now is 37.0 secs Computing kpt #: 77 total cpu time spent up to now is 37.5 secs Computing kpt #: 78 total cpu time spent up to now is 38.1 secs Computing kpt #: 79 total cpu time spent up to now is 38.6 secs Computing kpt #: 80 total cpu time spent up to now is 39.1 secs Computing kpt #: 81 total cpu time spent up to now is 39.6 secs Computing kpt #: 82 total cpu time spent up to now is 40.2 secs Computing kpt #: 83 total cpu time spent up to now is 40.7 secs Computing kpt #: 84 total cpu time spent up to now is 41.2 secs Computing kpt #: 85 total cpu time spent up to now is 41.7 secs Computing kpt #: 86 total cpu time spent up to now is 42.2 secs Computing kpt #: 87 total cpu time spent up to now is 42.7 secs Computing kpt #: 88 total cpu time spent up to now is 43.3 secs Computing kpt #: 89 total cpu time spent up to now is 43.8 secs Computing kpt #: 90 total cpu time spent up to now is 44.3 secs Computing kpt #: 91 total cpu time spent up to now is 44.8 secs Computing kpt #: 92 total cpu time spent up to now is 45.4 secs Computing kpt #: 93 total cpu time spent up to now is 45.9 secs Computing kpt #: 94 total cpu time spent up to now is 46.5 secs Computing kpt #: 95 total cpu time spent up to now is 47.0 secs Computing kpt #: 96 total cpu time spent up to now is 47.6 secs Computing kpt #: 97 total cpu time spent up to now is 48.3 secs Computing kpt #: 98 total cpu time spent up to now is 48.9 secs Computing kpt #: 99 total cpu time spent up to now is 49.6 secs Computing kpt #: 100 total cpu time spent up to now is 50.3 secs Computing kpt #: 101 total cpu time spent up to now is 50.9 secs Computing kpt #: 102 total cpu time spent up to now is 51.5 secs Computing kpt #: 103 total cpu time spent up to now is 52.0 secs Computing kpt #: 104 total cpu time spent up to now is 52.5 secs Computing kpt #: 105 total cpu time spent up to now is 53.0 secs Computing kpt #: 106 total cpu time spent up to now is 53.4 secs Computing kpt #: 107 total cpu time spent up to now is 53.9 secs Computing kpt #: 108 total cpu time spent up to now is 54.3 secs Computing kpt #: 109 total cpu time spent up to now is 54.8 secs Computing kpt #: 110 total cpu time spent up to now is 55.1 secs Computing kpt #: 111 total cpu time spent up to now is 55.5 secs Computing kpt #: 112 total cpu time spent up to now is 55.9 secs Computing kpt #: 113 total cpu time spent up to now is 56.2 secs Computing kpt #: 114 total cpu time spent up to now is 56.6 secs Computing kpt #: 115 total cpu time spent up to now is 56.9 secs Computing kpt #: 116 total cpu time spent up to now is 57.3 secs Computing kpt #: 117 total cpu time spent up to now is 57.6 secs Computing kpt #: 118 total cpu time spent up to now is 58.0 secs Computing kpt #: 119 total cpu time spent up to now is 58.3 secs Computing kpt #: 120 total cpu time spent up to now is 58.7 secs Computing kpt #: 121 total cpu time spent up to now is 59.1 secs Computing kpt #: 122 total cpu time spent up to now is 59.5 secs Computing kpt #: 123 total cpu time spent up to now is 59.9 secs Computing kpt #: 124 total cpu time spent up to now is 60.4 secs Computing kpt #: 125 total cpu time spent up to now is 60.8 secs Computing kpt #: 126 total cpu time spent up to now is 61.3 secs Computing kpt #: 127 total cpu time spent up to now is 61.8 secs Computing kpt #: 128 total cpu time spent up to now is 62.2 secs Computing kpt #: 129 total cpu time spent up to now is 62.7 secs Computing kpt #: 130 total cpu time spent up to now is 63.1 secs Computing kpt #: 131 total cpu time spent up to now is 63.6 secs Computing kpt #: 132 total cpu time spent up to now is 64.0 secs Computing kpt #: 133 total cpu time spent up to now is 64.5 secs Computing kpt #: 134 total cpu time spent up to now is 64.9 secs Computing kpt #: 135 total cpu time spent up to now is 65.3 secs Computing kpt #: 136 total cpu time spent up to now is 65.8 secs Computing kpt #: 137 total cpu time spent up to now is 66.2 secs Computing kpt #: 138 total cpu time spent up to now is 66.7 secs Computing kpt #: 139 total cpu time spent up to now is 67.1 secs Computing kpt #: 140 total cpu time spent up to now is 67.5 secs Computing kpt #: 141 total cpu time spent up to now is 68.0 secs Computing kpt #: 142 total cpu time spent up to now is 68.4 secs Computing kpt #: 143 total cpu time spent up to now is 68.8 secs Computing kpt #: 144 total cpu time spent up to now is 69.3 secs Computing kpt #: 145 total cpu time spent up to now is 69.8 secs Computing kpt #: 146 total cpu time spent up to now is 70.3 secs Computing kpt #: 147 total cpu time spent up to now is 70.8 secs Computing kpt #: 148 total cpu time spent up to now is 71.4 secs Computing kpt #: 149 total cpu time spent up to now is 72.1 secs Computing kpt #: 150 total cpu time spent up to now is 72.7 secs Computing kpt #: 151 total cpu time spent up to now is 73.2 secs Computing kpt #: 152 total cpu time spent up to now is 73.7 secs Computing kpt #: 153 total cpu time spent up to now is 74.2 secs Computing kpt #: 154 total cpu time spent up to now is 74.6 secs Computing kpt #: 155 total cpu time spent up to now is 75.1 secs Computing kpt #: 156 total cpu time spent up to now is 75.5 secs Computing kpt #: 157 total cpu time spent up to now is 76.0 secs Computing kpt #: 158 total cpu time spent up to now is 76.4 secs Computing kpt #: 159 total cpu time spent up to now is 76.8 secs Computing kpt #: 160 total cpu time spent up to now is 77.3 secs Computing kpt #: 161 total cpu time spent up to now is 77.8 secs Computing kpt #: 162 total cpu time spent up to now is 78.2 secs Computing kpt #: 163 total cpu time spent up to now is 78.7 secs Computing kpt #: 164 total cpu time spent up to now is 79.1 secs Computing kpt #: 165 total cpu time spent up to now is 79.6 secs Computing kpt #: 166 total cpu time spent up to now is 80.1 secs Computing kpt #: 167 total cpu time spent up to now is 80.6 secs Computing kpt #: 168 total cpu time spent up to now is 81.1 secs Computing kpt #: 169 total cpu time spent up to now is 81.7 secs Computing kpt #: 170 total cpu time spent up to now is 82.2 secs Computing kpt #: 171 total cpu time spent up to now is 82.8 secs Computing kpt #: 172 total cpu time spent up to now is 83.5 secs Computing kpt #: 173 total cpu time spent up to now is 84.1 secs Computing kpt #: 174 total cpu time spent up to now is 84.8 secs Computing kpt #: 175 total cpu time spent up to now is 85.4 secs Computing kpt #: 176 total cpu time spent up to now is 86.1 secs Computing kpt #: 177 total cpu time spent up to now is 86.7 secs Computing kpt #: 178 total cpu time spent up to now is 87.4 secs Computing kpt #: 179 total cpu time spent up to now is 88.0 secs Computing kpt #: 180 total cpu time spent up to now is 88.6 secs Computing kpt #: 181 total cpu time spent up to now is 89.1 secs Computing kpt #: 182 total cpu time spent up to now is 89.7 secs Computing kpt #: 183 total cpu time spent up to now is 90.2 secs Computing kpt #: 184 total cpu time spent up to now is 90.7 secs Computing kpt #: 185 total cpu time spent up to now is 91.2 secs Computing kpt #: 186 total cpu time spent up to now is 91.7 secs Computing kpt #: 187 total cpu time spent up to now is 92.2 secs Computing kpt #: 188 total cpu time spent up to now is 92.7 secs Computing kpt #: 189 total cpu time spent up to now is 93.1 secs Computing kpt #: 190 total cpu time spent up to now is 93.6 secs Computing kpt #: 191 total cpu time spent up to now is 94.1 secs Computing kpt #: 192 total cpu time spent up to now is 94.5 secs Computing kpt #: 193 total cpu time spent up to now is 94.9 secs Computing kpt #: 194 total cpu time spent up to now is 95.4 secs Computing kpt #: 195 total cpu time spent up to now is 95.8 secs Computing kpt #: 196 total cpu time spent up to now is 96.3 secs Computing kpt #: 197 total cpu time spent up to now is 96.7 secs Computing kpt #: 198 total cpu time spent up to now is 97.1 secs Computing kpt #: 199 total cpu time spent up to now is 97.6 secs Computing kpt #: 200 total cpu time spent up to now is 97.9 secs Computing kpt #: 201 total cpu time spent up to now is 98.3 secs Computing kpt #: 202 total cpu time spent up to now is 98.7 secs Computing kpt #: 203 total cpu time spent up to now is 99.0 secs Computing kpt #: 204 total cpu time spent up to now is 99.4 secs Computing kpt #: 205 total cpu time spent up to now is 99.8 secs Computing kpt #: 206 total cpu time spent up to now is 100.1 secs Computing kpt #: 207 total cpu time spent up to now is 100.5 secs Computing kpt #: 208 total cpu time spent up to now is 100.8 secs Computing kpt #: 209 total cpu time spent up to now is 101.2 secs Computing kpt #: 210 total cpu time spent up to now is 101.5 secs Computing kpt #: 211 total cpu time spent up to now is 101.9 secs Computing kpt #: 212 total cpu time spent up to now is 102.2 secs Computing kpt #: 213 total cpu time spent up to now is 102.6 secs Computing kpt #: 214 total cpu time spent up to now is 102.9 secs Computing kpt #: 215 total cpu time spent up to now is 103.3 secs Computing kpt #: 216 total cpu time spent up to now is 103.6 secs Computing kpt #: 217 total cpu time spent up to now is 103.9 secs Computing kpt #: 218 total cpu time spent up to now is 104.3 secs Computing kpt #: 219 total cpu time spent up to now is 104.6 secs Computing kpt #: 220 total cpu time spent up to now is 105.0 secs Computing kpt #: 221 total cpu time spent up to now is 105.3 secs Computing kpt #: 222 total cpu time spent up to now is 105.7 secs Computing kpt #: 223 total cpu time spent up to now is 106.0 secs Computing kpt #: 224 total cpu time spent up to now is 106.4 secs Computing kpt #: 225 total cpu time spent up to now is 106.8 secs Computing kpt #: 226 total cpu time spent up to now is 107.1 secs Computing kpt #: 227 total cpu time spent up to now is 107.5 secs Computing kpt #: 228 total cpu time spent up to now is 107.8 secs Computing kpt #: 229 total cpu time spent up to now is 108.2 secs Computing kpt #: 230 total cpu time spent up to now is 108.6 secs Computing kpt #: 231 total cpu time spent up to now is 108.9 secs Computing kpt #: 232 total cpu time spent up to now is 109.3 secs Computing kpt #: 233 total cpu time spent up to now is 109.7 secs Computing kpt #: 234 total cpu time spent up to now is 110.1 secs Computing kpt #: 235 total cpu time spent up to now is 110.6 secs Computing kpt #: 236 total cpu time spent up to now is 111.0 secs Computing kpt #: 237 total cpu time spent up to now is 111.5 secs Computing kpt #: 238 total cpu time spent up to now is 111.9 secs Computing kpt #: 239 total cpu time spent up to now is 112.3 secs Computing kpt #: 240 total cpu time spent up to now is 112.8 secs Computing kpt #: 241 total cpu time spent up to now is 113.3 secs Computing kpt #: 242 total cpu time spent up to now is 113.7 secs Computing kpt #: 243 total cpu time spent up to now is 114.2 secs Computing kpt #: 244 total cpu time spent up to now is 114.7 secs Computing kpt #: 245 total cpu time spent up to now is 115.2 secs Computing kpt #: 246 total cpu time spent up to now is 115.7 secs Computing kpt #: 247 total cpu time spent up to now is 116.2 secs Computing kpt #: 248 total cpu time spent up to now is 116.8 secs Computing kpt #: 249 total cpu time spent up to now is 117.3 secs Computing kpt #: 250 total cpu time spent up to now is 117.7 secs Computing kpt #: 251 total cpu time spent up to now is 118.2 secs Computing kpt #: 252 total cpu time spent up to now is 118.6 secs Computing kpt #: 253 total cpu time spent up to now is 119.1 secs Computing kpt #: 254 total cpu time spent up to now is 119.4 secs Computing kpt #: 255 total cpu time spent up to now is 119.8 secs Computing kpt #: 256 total cpu time spent up to now is 120.2 secs Computing kpt #: 257 total cpu time spent up to now is 120.5 secs Computing kpt #: 258 total cpu time spent up to now is 120.9 secs Computing kpt #: 259 total cpu time spent up to now is 121.2 secs Computing kpt #: 260 total cpu time spent up to now is 121.6 secs Computing kpt #: 261 total cpu time spent up to now is 121.9 secs Computing kpt #: 262 total cpu time spent up to now is 122.3 secs Computing kpt #: 263 total cpu time spent up to now is 122.6 secs Computing kpt #: 264 total cpu time spent up to now is 123.0 secs Computing kpt #: 265 total cpu time spent up to now is 123.3 secs Computing kpt #: 266 total cpu time spent up to now is 123.7 secs Computing kpt #: 267 total cpu time spent up to now is 124.1 secs Computing kpt #: 268 total cpu time spent up to now is 124.4 secs Computing kpt #: 269 total cpu time spent up to now is 124.8 secs Computing kpt #: 270 total cpu time spent up to now is 125.1 secs Computing kpt #: 271 total cpu time spent up to now is 125.5 secs Computing kpt #: 272 total cpu time spent up to now is 125.8 secs Computing kpt #: 273 total cpu time spent up to now is 126.2 secs Computing kpt #: 274 total cpu time spent up to now is 126.5 secs Computing kpt #: 275 total cpu time spent up to now is 126.9 secs ethr = 3.57E-08, avg # of iterations = 26.2 total cpu time spent up to now is 126.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4649 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9865 -10.9865 -10.9786 -10.9786 -8.3417 -8.3417 -7.6042 -7.6042 -2.9180 -2.9180 2.1058 2.1058 2.2030 2.2030 3.0193 3.0193 3.2311 3.2311 3.2396 3.2396 3.4149 3.4149 5.6073 5.6073 7.0458 7.0458 7.6613 7.6613 10.1970 10.1970 k = 0.0122-0.0170-0.0105 ( 4637 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9865 -10.9865 -10.9786 -10.9786 -8.3410 -8.3410 -7.6038 -7.6038 -2.9183 -2.9183 2.0975 2.0975 2.2045 2.2045 3.0097 3.0097 3.2333 3.2333 3.2422 3.2422 3.4186 3.4186 5.6107 5.6107 7.0477 7.0477 7.6599 7.6599 10.2050 10.2050 k = 0.0244-0.0341-0.0210 ( 4628 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9866 -10.9866 -10.9786 -10.9786 -8.3389 -8.3389 -7.6029 -7.6029 -2.9193 -2.9193 2.0749 2.0749 2.2067 2.2067 2.9858 2.9858 3.2171 3.2171 3.2684 3.2684 3.4292 3.4292 5.6208 5.6208 7.0533 7.0533 7.6557 7.6557 10.2290 10.2290 k = 0.0366-0.0511-0.0316 ( 4623 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9868 -10.9868 -10.9785 -10.9785 -8.3354 -8.3354 -7.6013 -7.6013 -2.9209 -2.9209 2.0421 2.0421 2.2063 2.2063 2.9552 2.9552 3.1926 3.1926 3.3008 3.3008 3.4459 3.4459 5.6373 5.6373 7.0626 7.0626 7.6496 7.6496 10.2680 10.2680 k = 0.0488-0.0682-0.0421 ( 4621 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0000 -11.0000 -10.9871 -10.9871 -10.9784 -10.9784 -8.3305 -8.3305 -7.5990 -7.5990 -2.9231 -2.9231 2.0017 2.0017 2.2013 2.2013 2.9225 2.9225 3.1623 3.1623 3.3314 3.3314 3.4696 3.4696 5.6595 5.6595 7.0753 7.0753 7.6425 7.6425 10.3207 10.3207 k = 0.0610-0.0852-0.0526 ( 4627 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0002 -11.0002 -10.9874 -10.9874 -10.9783 -10.9783 -8.3243 -8.3243 -7.5962 -7.5962 -2.9261 -2.9261 1.9555 1.9555 2.1908 2.1908 2.8896 2.8896 3.1279 3.1279 3.3549 3.3549 3.5011 3.5011 5.6870 5.6870 7.0914 7.0914 7.6357 7.6357 10.3853 10.3853 k = 0.0732-0.1023-0.0631 ( 4625 PWs) bands (ev): -13.5495 -13.5495 -13.5456 -13.5456 -11.0003 -11.0003 -10.9877 -10.9877 -10.9782 -10.9782 -8.3167 -8.3167 -7.5928 -7.5928 -2.9298 -2.9298 1.9049 1.9049 2.1749 2.1749 2.8573 2.8573 3.0909 3.0909 3.3701 3.3701 3.5391 3.5391 5.7189 5.7189 7.1105 7.1105 7.6308 7.6308 10.4597 10.4597 k = 0.0854-0.1193-0.0736 ( 4624 PWs) bands (ev): -13.5494 -13.5494 -13.5456 -13.5456 -11.0005 -11.0005 -10.9880 -10.9880 -10.9781 -10.9781 -8.3077 -8.3077 -7.5888 -7.5888 -2.9342 -2.9342 1.8510 1.8510 2.1535 2.1535 2.8256 2.8256 3.0522 3.0522 3.3783 3.3783 3.5806 3.5806 5.7544 5.7544 7.1324 7.1324 7.6289 7.6289 10.5410 10.5410 k = 0.0976-0.1364-0.0842 ( 4618 PWs) bands (ev): -13.5494 -13.5494 -13.5457 -13.5457 -11.0008 -11.0008 -10.9884 -10.9884 -10.9779 -10.9779 -8.2974 -8.2974 -7.5843 -7.5843 -2.9395 -2.9395 1.7949 1.7949 2.1269 2.1269 2.7942 2.7942 3.0130 3.0130 3.3811 3.3811 3.6227 3.6227 5.7930 5.7930 7.1570 7.1570 7.6314 7.6314 10.6255 10.6255 k = 0.1098-0.1534-0.0947 ( 4619 PWs) bands (ev): -13.5494 -13.5494 -13.5457 -13.5457 -11.0012 -11.0012 -10.9888 -10.9888 -10.9777 -10.9777 -8.2859 -8.2859 -7.5794 -7.5794 -2.9457 -2.9457 1.7375 1.7375 2.0956 2.0956 2.7627 2.7627 2.9741 2.9741 3.3799 3.3799 3.6631 3.6631 5.8338 5.8338 7.1839 7.1839 7.6390 7.6390 10.7062 10.7062 k = 0.1220-0.1705-0.1052 ( 4617 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0017 -11.0017 -10.9891 -10.9891 -10.9775 -10.9775 -8.2730 -8.2730 -7.5740 -7.5740 -2.9528 -2.9528 1.6795 1.6795 2.0599 2.0599 2.7306 2.7306 2.9362 2.9362 3.3754 3.3754 3.7002 3.7002 5.8765 5.8765 7.2130 7.2130 7.6524 7.6524 10.7570 10.7570 k = 0.1341-0.1875-0.1157 ( 4619 PWs) bands (ev): -13.5494 -13.5494 -13.5459 -13.5459 -11.0023 -11.0023 -10.9895 -10.9895 -10.9773 -10.9773 -8.2589 -8.2589 -7.5682 -7.5682 -2.9608 -2.9608 1.6216 1.6216 2.0203 2.0203 2.6976 2.6976 2.9000 2.9000 3.3681 3.3681 3.7331 3.7331 5.9204 5.9204 7.2442 7.2442 7.6717 7.6717 10.7340 10.7340 k = 0.1463-0.2046-0.1262 ( 4625 PWs) bands (ev): -13.5494 -13.5494 -13.5459 -13.5459 -11.0030 -11.0030 -10.9897 -10.9897 -10.9770 -10.9770 -8.2437 -8.2437 -7.5621 -7.5621 -2.9699 -2.9699 1.5645 1.5645 1.9774 1.9774 2.6635 2.6635 2.8658 2.8658 3.3583 3.3583 3.7609 3.7609 5.9653 5.9653 7.2775 7.2775 7.6967 7.6967 10.6806 10.6806 k = 0.1585-0.2216-0.1368 ( 4623 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0038 -11.0038 -10.9900 -10.9900 -10.9767 -10.9767 -8.2272 -8.2272 -7.5558 -7.5558 -2.9800 -2.9800 1.5088 1.5088 1.9317 1.9317 2.6282 2.6282 2.8336 2.8336 3.3463 3.3463 3.7833 3.7833 6.0109 6.0109 7.3128 7.3128 7.7269 7.7269 10.6223 10.6223 k = 0.1707-0.2387-0.1473 ( 4627 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0047 -11.0047 -10.9901 -10.9901 -10.9764 -10.9764 -8.2096 -8.2096 -7.5492 -7.5492 -2.9913 -2.9913 1.4547 1.4547 1.8837 1.8837 2.5919 2.5919 2.8034 2.8034 3.3322 3.3322 3.8000 3.8000 6.0568 6.0568 7.3501 7.3501 7.7616 7.7616 10.5640 10.5640 k = 0.1829-0.2557-0.1578 ( 4628 PWs) bands (ev): -13.5496 -13.5496 -13.5460 -13.5460 -11.0057 -11.0057 -10.9903 -10.9903 -10.9761 -10.9761 -8.1910 -8.1910 -7.5425 -7.5425 -3.0036 -3.0036 1.4027 1.4027 1.8342 1.8342 2.5550 2.5550 2.7749 2.7749 3.3163 3.3163 3.8111 3.8111 6.1030 6.1030 7.3893 7.3893 7.7998 7.7998 10.5070 10.5070 k = 0.1951-0.2728-0.1683 ( 4627 PWs) bands (ev): -13.5497 -13.5497 -13.5460 -13.5460 -11.0069 -11.0069 -10.9904 -10.9904 -10.9757 -10.9757 -8.1713 -8.1713 -7.5358 -7.5358 -3.0171 -3.0171 1.3531 1.3531 1.7836 1.7836 2.5178 2.5178 2.7478 2.7478 3.2984 3.2984 3.8167 3.8167 6.1490 6.1490 7.4303 7.4303 7.8404 7.8404 10.4522 10.4522 k = 0.2073-0.2898-0.1788 ( 4625 PWs) bands (ev): -13.5498 -13.5498 -13.5460 -13.5460 -11.0080 -11.0080 -10.9904 -10.9904 -10.9754 -10.9754 -8.1507 -8.1507 -7.5290 -7.5290 -3.0317 -3.0317 1.3060 1.3060 1.7326 1.7326 2.4806 2.4806 2.7217 2.7217 3.2789 3.2789 3.8173 3.8173 6.1946 6.1946 7.4727 7.4727 7.8825 7.8825 10.3998 10.3998 k = 0.2195-0.3069-0.1894 ( 4618 PWs) bands (ev): -13.5499 -13.5499 -13.5460 -13.5460 -11.0093 -11.0093 -10.9904 -10.9904 -10.9750 -10.9750 -8.1292 -8.1292 -7.5224 -7.5224 -3.0474 -3.0474 1.2615 1.2615 1.6818 1.6818 2.4437 2.4437 2.6963 2.6963 3.2578 3.2578 3.8133 3.8133 6.2394 6.2394 7.5163 7.5163 7.9249 7.9249 10.3504 10.3504 k = 0.2317-0.3239-0.1999 ( 4626 PWs) bands (ev): -13.5501 -13.5501 -13.5459 -13.5459 -11.0106 -11.0106 -10.9904 -10.9904 -10.9746 -10.9746 -8.1069 -8.1069 -7.5159 -7.5159 -3.0642 -3.0642 1.2197 1.2197 1.6319 1.6319 2.4073 2.4073 2.6713 2.6713 3.2353 3.2353 3.8053 3.8053 6.2829 6.2829 7.5608 7.5608 7.9669 7.9669 10.3040 10.3040 k = 0.2439-0.3410-0.2104 ( 4617 PWs) bands (ev): -13.5502 -13.5502 -13.5459 -13.5459 -11.0119 -11.0119 -10.9904 -10.9904 -10.9742 -10.9742 -8.0838 -8.0838 -7.5096 -7.5096 -3.0819 -3.0819 1.1804 1.1804 1.5835 1.5835 2.3717 2.3717 2.6465 2.6465 3.2113 3.2113 3.7940 3.7940 6.3247 6.3247 7.6058 7.6058 8.0077 8.0077 10.2607 10.2607 k = 0.2561-0.3580-0.2209 ( 4612 PWs) bands (ev): -13.5504 -13.5504 -13.5458 -13.5458 -11.0133 -11.0133 -10.9904 -10.9904 -10.9737 -10.9737 -8.0600 -8.0600 -7.5037 -7.5037 -3.1006 -3.1006 1.1435 1.1435 1.5372 1.5372 2.3370 2.3370 2.6216 2.6216 3.1862 3.1862 3.7799 3.7799 6.3644 6.3644 7.6507 7.6507 8.0465 8.0465 10.2207 10.2207 k = 0.2683-0.3751-0.2314 ( 4612 PWs) bands (ev): -13.5506 -13.5506 -13.5457 -13.5457 -11.0147 -11.0147 -10.9903 -10.9903 -10.9733 -10.9733 -8.0356 -8.0356 -7.4982 -7.4982 -3.1202 -3.1202 1.1087 1.1087 1.4938 1.4938 2.3034 2.3034 2.5966 2.5966 3.1600 3.1600 3.7637 3.7637 6.4016 6.4016 7.6953 7.6953 8.0832 8.0832 10.1840 10.1840 k = 0.2805-0.3921-0.2420 ( 4614 PWs) bands (ev): -13.5508 -13.5508 -13.5457 -13.5457 -11.0161 -11.0161 -10.9903 -10.9903 -10.9729 -10.9729 -8.0107 -8.0107 -7.4933 -7.4933 -3.1404 -3.1404 1.0757 1.0757 1.4539 1.4539 2.2709 2.2709 2.5711 2.5711 3.1330 3.1330 3.7461 3.7461 6.4359 6.4359 7.7389 7.7389 8.1174 8.1174 10.1503 10.1503 k = 0.2927-0.4092-0.2525 ( 4618 PWs) bands (ev): -13.5510 -13.5510 -13.5456 -13.5456 -11.0174 -11.0174 -10.9902 -10.9902 -10.9724 -10.9724 -7.9854 -7.9854 -7.4889 -7.4889 -3.1611 -3.1611 1.0441 1.0441 1.4182 1.4182 2.2397 2.2397 2.5453 2.5453 3.1054 3.1054 3.7275 3.7275 6.4671 6.4671 7.7810 7.7810 8.1492 8.1492 10.1195 10.1195 k = 0.3049-0.4262-0.2630 ( 4615 PWs) bands (ev): -13.5511 -13.5511 -13.5455 -13.5455 -11.0188 -11.0188 -10.9901 -10.9901 -10.9720 -10.9720 -7.9598 -7.9598 -7.4851 -7.4851 -3.1823 -3.1823 1.0135 1.0135 1.3872 1.3872 2.2098 2.2098 2.5188 2.5188 3.0776 3.0776 3.7084 3.7084 6.4949 6.4949 7.8211 7.8211 8.1789 8.1789 10.0916 10.0916 k = 0.3171-0.4433-0.2735 ( 4615 PWs) bands (ev): -13.5513 -13.5513 -13.5454 -13.5454 -11.0201 -11.0201 -10.9901 -10.9901 -10.9716 -10.9716 -7.9340 -7.9340 -7.4821 -7.4821 -3.2036 -3.2036 0.9837 0.9837 1.3614 1.3614 2.1813 2.1813 2.4916 2.4916 3.0498 3.0498 3.6893 3.6893 6.5192 6.5192 7.8587 7.8587 8.2066 8.2066 10.0662 10.0662 k = 0.3293-0.4603-0.2840 ( 4614 PWs) bands (ev): -13.5515 -13.5515 -13.5453 -13.5453 -11.0214 -11.0214 -10.9900 -10.9900 -10.9711 -10.9711 -7.9081 -7.9081 -7.4800 -7.4800 -3.2250 -3.2250 0.9543 0.9543 1.3410 1.3410 2.1542 2.1542 2.4638 2.4638 3.0223 3.0223 3.6705 3.6705 6.5401 6.5401 7.8933 7.8933 8.2330 8.2330 10.0432 10.0432 k = 0.3415-0.4774-0.2946 ( 4614 PWs) bands (ev): -13.5517 -13.5517 -13.5452 -13.5452 -11.0226 -11.0226 -10.9900 -10.9900 -10.9707 -10.9707 -7.8822 -7.8822 -7.4787 -7.4787 -3.2462 -3.2462 0.9254 0.9254 1.3261 1.3261 2.1286 2.1286 2.4353 2.4353 2.9955 2.9955 3.6523 3.6523 6.5576 6.5576 7.9245 7.9245 8.2582 8.2582 10.0223 10.0223 k = 0.3537-0.4944-0.3051 ( 4612 PWs) bands (ev): -13.5519 -13.5519 -13.5451 -13.5451 -11.0237 -11.0237 -10.9899 -10.9899 -10.9703 -10.9703 -7.8564 -7.8564 -7.4784 -7.4784 -3.2669 -3.2669 0.8971 0.8971 1.3164 1.3164 2.1044 2.1044 2.4061 2.4061 2.9698 2.9698 3.6349 3.6349 6.5720 6.5720 7.9521 7.9521 8.2827 8.2827 10.0034 10.0034 k = 0.3659-0.5115-0.3156 ( 4608 PWs) bands (ev): -13.5520 -13.5520 -13.5450 -13.5450 -11.0248 -11.0248 -10.9899 -10.9899 -10.9700 -10.9700 -7.8309 -7.8309 -7.4792 -7.4792 -3.2871 -3.2871 0.8697 0.8697 1.3117 1.3117 2.0818 2.0818 2.3765 2.3765 2.9453 2.9453 3.6186 3.6186 6.5834 6.5834 7.9761 7.9761 8.3065 8.3065 9.9863 9.9863 k = 0.3780-0.5285-0.3261 ( 4608 PWs) bands (ev): -13.5522 -13.5522 -13.5450 -13.5450 -11.0259 -11.0259 -10.9898 -10.9898 -10.9696 -10.9696 -7.8057 -7.8057 -7.4810 -7.4810 -3.3063 -3.3063 0.8433 0.8433 1.3114 1.3114 2.0607 2.0607 2.3467 2.3467 2.9225 2.9225 3.6034 3.6034 6.5922 6.5922 7.9965 7.9965 8.3296 8.3296 9.9708 9.9708 k = 0.3902-0.5456-0.3366 ( 4609 PWs) bands (ev): -13.5524 -13.5524 -13.5449 -13.5449 -11.0268 -11.0268 -10.9898 -10.9898 -10.9693 -10.9693 -7.7811 -7.7811 -7.4839 -7.4839 -3.3246 -3.3246 0.8184 0.8184 1.3148 1.3148 2.0412 2.0412 2.3170 2.3170 2.9014 2.9014 3.5894 3.5894 6.5987 6.5987 8.0136 8.0136 8.3518 8.3518 9.9569 9.9569 k = 0.4024-0.5626-0.3471 ( 4611 PWs) bands (ev): -13.5525 -13.5525 -13.5448 -13.5448 -11.0277 -11.0277 -10.9897 -10.9897 -10.9690 -10.9690 -7.7571 -7.7571 -7.4879 -7.4879 -3.3415 -3.3415 0.7953 0.7953 1.3214 1.3214 2.0232 2.0232 2.2879 2.2879 2.8823 2.8823 3.5768 3.5768 6.6033 6.6033 8.0277 8.0277 8.3728 8.3728 9.9446 9.9446 k = 0.4146-0.5797-0.3577 ( 4616 PWs) bands (ev): -13.5526 -13.5526 -13.5448 -13.5448 -11.0285 -11.0285 -10.9897 -10.9897 -10.9687 -10.9687 -7.7340 -7.7340 -7.4931 -7.4931 -3.3570 -3.3570 0.7742 0.7742 1.3303 1.3303 2.0068 2.0068 2.2598 2.2598 2.8654 2.8654 3.5656 3.5656 6.6064 6.6064 8.0392 8.0392 8.3923 8.3923 9.9336 9.9336 k = 0.4268-0.5967-0.3682 ( 4616 PWs) bands (ev): -13.5527 -13.5527 -13.5447 -13.5447 -11.0292 -11.0292 -10.9897 -10.9897 -10.9684 -10.9684 -7.7119 -7.7119 -7.4993 -7.4993 -3.3708 -3.3708 0.7555 0.7555 1.3407 1.3407 1.9920 1.9920 2.2336 2.2336 2.8506 2.8506 3.5558 3.5558 6.6083 6.6083 8.0485 8.0485 8.4099 8.4099 9.9241 9.9241 k = 0.4390-0.6138-0.3787 ( 4616 PWs) bands (ev): -13.5528 -13.5528 -13.5447 -13.5447 -11.0297 -11.0297 -10.9896 -10.9896 -10.9682 -10.9682 -7.6910 -7.6910 -7.5065 -7.5065 -3.3827 -3.3827 0.7392 0.7392 1.3518 1.3518 1.9789 1.9789 2.2097 2.2097 2.8381 2.8381 3.5475 3.5475 6.6092 6.6092 8.0558 8.0558 8.4254 8.4254 9.9160 9.9160 k = 0.4512-0.6308-0.3892 ( 4624 PWs) bands (ev): -13.5529 -13.5529 -13.5446 -13.5446 -11.0302 -11.0302 -10.9896 -10.9896 -10.9681 -10.9681 -7.6718 -7.6718 -7.5144 -7.5144 -3.3928 -3.3928 0.7257 0.7257 1.3626 1.3626 1.9676 1.9676 2.1890 2.1890 2.8278 2.8278 3.5407 3.5407 6.6096 6.6096 8.0614 8.0614 8.4384 8.4384 9.9094 9.9094 k = 0.4634-0.6479-0.3997 ( 4630 PWs) bands (ev): -13.5529 -13.5529 -13.5446 -13.5446 -11.0306 -11.0306 -10.9896 -10.9896 -10.9679 -10.9679 -7.6546 -7.6546 -7.5227 -7.5227 -3.4007 -3.4007 0.7151 0.7151 1.3724 1.3724 1.9583 1.9583 2.1722 2.1722 2.8198 2.8198 3.5353 3.5353 6.6097 6.6097 8.0656 8.0656 8.4487 8.4487 9.9041 9.9041 k = 0.4756-0.6649-0.4103 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0309 -11.0309 -10.9896 -10.9896 -10.9678 -10.9678 -7.6405 -7.6405 -7.5304 -7.5304 -3.4064 -3.4064 0.7074 0.7074 1.3801 1.3801 1.9514 1.9514 2.1597 2.1597 2.8142 2.8142 3.5315 3.5315 6.6095 6.6095 8.0685 8.0685 8.4562 8.4562 9.9004 9.9004 k = 0.4878-0.6820-0.4208 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0310 -11.0310 -10.9896 -10.9896 -10.9678 -10.9678 -7.6307 -7.6307 -7.5363 -7.5363 -3.4099 -3.4099 0.7028 0.7028 1.3850 1.3850 1.9471 1.9471 2.1520 2.1520 2.8107 2.8107 3.5292 3.5292 6.6094 6.6094 8.0701 8.0701 8.4607 8.4607 9.8981 9.8981 k = 0.5000-0.6990-0.4313 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6271 -7.6271 -7.5386 -7.5386 -3.4110 -3.4110 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6094 6.6094 8.0707 8.0707 8.4623 8.4623 9.8974 9.8974 k = 0.5000-0.6990-0.4313 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6271 -7.6271 -7.5386 -7.5386 -3.4110 -3.4110 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6094 6.6094 8.0707 8.0707 8.4623 8.4623 9.8974 9.8974 k = 0.5000-0.6869-0.4509 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0310 -11.0310 -10.9896 -10.9896 -10.9678 -10.9678 -7.6268 -7.6268 -7.5384 -7.5384 -3.4113 -3.4113 0.7022 0.7022 1.3855 1.3855 1.9385 1.9385 2.1525 2.1525 2.8093 2.8093 3.5315 3.5315 6.6127 6.6127 8.0702 8.0702 8.4605 8.4605 9.9006 9.9006 k = 0.5000-0.6748-0.4706 ( 4638 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0309 -11.0309 -10.9898 -10.9898 -10.9678 -10.9678 -7.6259 -7.6259 -7.5380 -7.5380 -3.4121 -3.4121 0.7049 0.7049 1.3815 1.3815 1.9186 1.9186 2.1607 2.1607 2.8083 2.8083 3.5403 3.5403 6.6226 6.6226 8.0690 8.0690 8.4553 8.4553 9.9105 9.9105 k = 0.5000-0.6627-0.4902 ( 4638 PWs) bands (ev): -13.5529 -13.5529 -13.5446 -13.5446 -11.0307 -11.0307 -10.9900 -10.9900 -10.9679 -10.9679 -7.6243 -7.6243 -7.5372 -7.5372 -3.4134 -3.4134 0.7094 0.7094 1.3750 1.3750 1.8886 1.8886 2.1720 2.1720 2.8062 2.8062 3.5546 3.5546 6.6388 6.6388 8.0671 8.0671 8.4467 8.4467 9.9268 9.9268 k = 0.5000-0.6505-0.5099 ( 4634 PWs) bands (ev): -13.5529 -13.5529 -13.5447 -13.5447 -11.0304 -11.0304 -10.9903 -10.9903 -10.9680 -10.9680 -7.6222 -7.6222 -7.5362 -7.5362 -3.4152 -3.4152 0.7156 0.7156 1.3659 1.3659 1.8511 1.8511 2.1848 2.1848 2.8030 2.8030 3.5739 3.5739 6.6604 6.6604 8.0652 8.0652 8.4349 8.4349 9.9496 9.9496 k = 0.5000-0.6384-0.5295 ( 4632 PWs) bands (ev): -13.5528 -13.5528 -13.5448 -13.5448 -11.0300 -11.0300 -10.9908 -10.9908 -10.9681 -10.9681 -7.6195 -7.6195 -7.5348 -7.5348 -3.4175 -3.4175 0.7236 0.7236 1.3543 1.3543 1.8082 1.8082 2.1982 2.1982 2.7983 2.7983 3.5972 3.5972 6.6869 6.6869 8.0638 8.0638 8.4203 8.4203 9.9787 9.9787 k = 0.5000-0.6263-0.5491 ( 4630 PWs) bands (ev): -13.5527 -13.5527 -13.5449 -13.5449 -11.0295 -11.0295 -10.9913 -10.9913 -10.9682 -10.9682 -7.6163 -7.6163 -7.5333 -7.5333 -3.4203 -3.4203 0.7333 0.7333 1.3403 1.3403 1.7614 1.7614 2.2120 2.2120 2.7921 2.7921 3.6236 3.6236 6.7171 6.7171 8.0635 8.0635 8.4031 8.4031 10.0142 10.0142 k = 0.5000-0.6142-0.5688 ( 4626 PWs) bands (ev): -13.5526 -13.5526 -13.5451 -13.5451 -11.0289 -11.0289 -10.9919 -10.9919 -10.9683 -10.9683 -7.6125 -7.6125 -7.5315 -7.5315 -3.4236 -3.4236 0.7446 0.7446 1.3240 1.3240 1.7121 1.7121 2.2261 2.2261 2.7846 2.7846 3.6520 3.6520 6.7498 6.7498 8.0649 8.0649 8.3838 8.3838 10.0560 10.0560 k = 0.5000-0.6021-0.5884 ( 4616 PWs) bands (ev): -13.5524 -13.5524 -13.5452 -13.5452 -11.0283 -11.0283 -10.9926 -10.9926 -10.9684 -10.9684 -7.6082 -7.6082 -7.5296 -7.5296 -3.4274 -3.4274 0.7574 0.7574 1.3055 1.3055 1.6612 1.6612 2.2406 2.2406 2.7761 2.7761 3.6811 3.6811 6.7840 6.7840 8.0686 8.0686 8.3629 8.3629 10.1041 10.1041 k = 0.5000-0.5900-0.6081 ( 4616 PWs) bands (ev): -13.5523 -13.5523 -13.5454 -13.5454 -11.0276 -11.0276 -10.9934 -10.9934 -10.9686 -10.9686 -7.6036 -7.6036 -7.5275 -7.5275 -3.4316 -3.4316 0.7718 0.7718 1.2852 1.2852 1.6096 1.6096 2.2555 2.2555 2.7670 2.7670 3.7098 3.7098 6.8183 6.8183 8.0750 8.0750 8.3413 8.3413 10.1584 10.1584 k = 0.5000-0.5778-0.6277 ( 4618 PWs) bands (ev): -13.5521 -13.5521 -13.5455 -13.5455 -11.0268 -11.0268 -10.9943 -10.9943 -10.9687 -10.9687 -7.5985 -7.5985 -7.5254 -7.5254 -3.4362 -3.4362 0.7874 0.7874 1.2632 1.2632 1.5581 1.5581 2.2710 2.2710 2.7578 2.7578 3.7370 3.7370 6.8517 6.8517 8.0836 8.0836 8.3199 8.3199 10.2191 10.2191 k = 0.5000-0.5657-0.6473 ( 4616 PWs) bands (ev): -13.5519 -13.5519 -13.5457 -13.5457 -11.0259 -11.0259 -10.9953 -10.9953 -10.9688 -10.9688 -7.5931 -7.5931 -7.5232 -7.5232 -3.4412 -3.4412 0.8043 0.8043 1.2399 1.2399 1.5074 1.5074 2.2871 2.2871 2.7488 2.7488 3.7617 3.7617 6.8830 6.8830 8.0936 8.0936 8.3006 8.3006 10.2861 10.2861 k = 0.5000-0.5536-0.6670 ( 4608 PWs) bands (ev): -13.5517 -13.5517 -13.5459 -13.5459 -11.0250 -11.0250 -10.9963 -10.9963 -10.9689 -10.9689 -7.5873 -7.5873 -7.5210 -7.5210 -3.4465 -3.4465 0.8221 0.8221 1.2158 1.2158 1.4580 1.4580 2.3038 2.3038 2.7403 2.7403 3.7830 3.7830 6.9114 6.9114 8.1025 8.1025 8.2861 8.2861 10.3595 10.3595 k = 0.5000-0.5415-0.6866 ( 4612 PWs) bands (ev): -13.5515 -13.5515 -13.5461 -13.5461 -11.0240 -11.0240 -10.9974 -10.9974 -10.9690 -10.9690 -7.5814 -7.5814 -7.5189 -7.5189 -3.4520 -3.4520 0.8406 0.8406 1.1911 1.1911 1.4107 1.4107 2.3213 2.3213 2.7328 2.7328 3.8003 3.8003 6.9363 6.9363 8.1067 8.1067 8.2801 8.2801 10.4393 10.4393 k = 0.5000-0.5294-0.7063 ( 4608 PWs) bands (ev): -13.5513 -13.5513 -13.5464 -13.5464 -11.0230 -11.0230 -10.9986 -10.9986 -10.9690 -10.9690 -7.5753 -7.5753 -7.5170 -7.5170 -3.4578 -3.4578 0.8593 0.8593 1.1663 1.1663 1.3661 1.3661 2.3395 2.3395 2.7264 2.7264 3.8131 3.8131 6.9572 6.9572 8.1030 8.1030 8.2856 8.2856 10.5254 10.5254 k = 0.5000-0.5172-0.7259 ( 4604 PWs) bands (ev): -13.5511 -13.5511 -13.5466 -13.5466 -11.0220 -11.0220 -10.9998 -10.9998 -10.9691 -10.9691 -7.5691 -7.5691 -7.5153 -7.5153 -3.4638 -3.4638 0.8775 0.8775 1.1417 1.1417 1.3252 1.3252 2.3583 2.3583 2.7213 2.7213 3.8211 3.8211 6.9738 6.9738 8.0915 8.0915 8.3019 8.3019 10.6178 10.6178 k = 0.5000-0.5051-0.7455 ( 4604 PWs) bands (ev): -13.5509 -13.5509 -13.5468 -13.5468 -11.0209 -11.0209 -11.0011 -11.0011 -10.9691 -10.9691 -7.5629 -7.5629 -7.5139 -7.5139 -3.4697 -3.4697 0.8944 0.8944 1.1177 1.1177 1.2891 1.2891 2.3777 2.3777 2.7175 2.7175 3.8242 3.8242 6.9861 6.9861 8.0750 8.0750 8.3256 8.3256 10.7160 10.7160 k = 0.5000-0.4930-0.7652 ( 4598 PWs) bands (ev): -13.5507 -13.5507 -13.5470 -13.5470 -11.0197 -11.0197 -11.0024 -11.0024 -10.9692 -10.9692 -7.5567 -7.5567 -7.5128 -7.5128 -3.4757 -3.4757 0.9086 0.9086 1.0950 1.0950 1.2593 1.2593 2.3976 2.3976 2.7151 2.7151 3.8222 3.8222 6.9941 6.9941 8.0563 8.0563 8.3531 8.3531 10.8189 10.8189 k = 0.5000-0.4809-0.7848 ( 4596 PWs) bands (ev): -13.5505 -13.5505 -13.5473 -13.5473 -11.0186 -11.0186 -11.0037 -11.0037 -10.9692 -10.9692 -7.5506 -7.5506 -7.5122 -7.5122 -3.4814 -3.4814 0.9179 0.9179 1.0744 1.0744 1.2374 1.2374 2.4180 2.4180 2.7141 2.7141 3.8154 3.8154 6.9976 6.9976 8.0375 8.0375 8.3816 8.3816 10.9225 10.9225 k = 0.5000-0.4688-0.8045 ( 4600 PWs) bands (ev): -13.5503 -13.5503 -13.5475 -13.5475 -11.0175 -11.0175 -11.0050 -11.0050 -10.9692 -10.9692 -7.5447 -7.5447 -7.5120 -7.5120 -3.4870 -3.4870 0.9200 0.9200 1.0575 1.0575 1.2248 1.2248 2.4386 2.4386 2.7145 2.7145 3.8040 3.8040 6.9970 6.9970 8.0197 8.0197 8.4089 8.4089 11.0080 11.0080 k = 0.5000-0.4567-0.8241 ( 4604 PWs) bands (ev): -13.5501 -13.5501 -13.5477 -13.5477 -11.0163 -11.0163 -11.0062 -11.0062 -10.9692 -10.9692 -7.5391 -7.5391 -7.5124 -7.5124 -3.4921 -3.4921 0.9132 0.9132 1.0454 1.0454 1.2221 1.2221 2.4595 2.4595 2.7161 2.7161 3.7884 3.7884 6.9923 6.9923 8.0038 8.0038 8.4335 8.4335 11.0304 11.0304 k = 0.5000-0.4445-0.8437 ( 4608 PWs) bands (ev): -13.5499 -13.5499 -13.5479 -13.5479 -11.0153 -11.0153 -11.0074 -11.0074 -10.9692 -10.9692 -7.5338 -7.5338 -7.5135 -7.5135 -3.4968 -3.4968 0.8984 0.8984 1.0384 1.0384 1.2290 1.2290 2.4803 2.4803 2.7190 2.7190 3.7691 3.7691 6.9838 6.9838 7.9901 7.9901 8.4544 8.4544 11.0162 11.0162 k = 0.5000-0.4324-0.8634 ( 4610 PWs) bands (ev): -13.5498 -13.5498 -13.5480 -13.5480 -11.0143 -11.0143 -11.0084 -11.0084 -10.9692 -10.9692 -7.5291 -7.5291 -7.5150 -7.5150 -3.5008 -3.5008 0.8783 0.8783 1.0354 1.0354 1.2439 1.2439 2.5009 2.5009 2.7232 2.7232 3.7464 3.7464 6.9718 6.9718 7.9789 7.9789 8.4709 8.4709 10.9932 10.9932 k = 0.5000-0.4203-0.8830 ( 4608 PWs) bands (ev): -13.5497 -13.5497 -13.5481 -13.5481 -11.0137 -11.0137 -11.0091 -11.0091 -10.9692 -10.9692 -7.5254 -7.5254 -7.5169 -7.5169 -3.5041 -3.5041 0.8556 0.8556 1.0355 1.0355 1.2651 1.2651 2.5210 2.5210 2.7285 2.7285 3.7210 3.7210 6.9568 6.9568 7.9701 7.9701 8.4825 8.4825 10.9657 10.9657 k = 0.5000-0.4082-0.9027 ( 4602 PWs) bands (ev): -13.5497 -13.5497 -13.5481 -13.5481 -11.0136 -11.0136 -11.0092 -11.0092 -10.9692 -10.9692 -7.5247 -7.5247 -7.5171 -7.5171 -3.5065 -3.5065 0.8325 0.8325 1.0387 1.0387 1.2909 1.2909 2.5403 2.5403 2.7352 2.7352 3.6934 3.6934 6.9393 6.9393 7.9634 7.9634 8.4893 8.4893 10.9334 10.9334 k = 0.5000-0.3961-0.9223 ( 4606 PWs) bands (ev): -13.5498 -13.5498 -13.5480 -13.5480 -11.0141 -11.0141 -11.0087 -11.0087 -10.9692 -10.9692 -7.5278 -7.5278 -7.5149 -7.5149 -3.5078 -3.5078 0.8102 0.8102 1.0448 1.0448 1.3200 1.3200 2.5583 2.5583 2.7434 2.7434 3.6642 3.6642 6.9198 6.9198 7.9586 7.9586 8.4912 8.4912 10.8957 10.8957 k = 0.5000-0.3839-0.9420 ( 4604 PWs) bands (ev): -13.5499 -13.5499 -13.5479 -13.5479 -11.0149 -11.0149 -11.0078 -11.0078 -10.9692 -10.9692 -7.5329 -7.5329 -7.5124 -7.5124 -3.5080 -3.5080 0.7896 0.7896 1.0541 1.0541 1.3515 1.3515 2.5747 2.5747 2.7531 2.7531 3.6338 3.6338 6.8988 6.8988 7.9554 7.9554 8.4887 8.4887 10.8519 10.8519 k = 0.5000-0.3718-0.9616 ( 4608 PWs) bands (ev): -13.5500 -13.5500 -13.5478 -13.5478 -11.0158 -11.0158 -11.0068 -11.0068 -10.9692 -10.9692 -7.5392 -7.5392 -7.5104 -7.5104 -3.5069 -3.5069 0.7714 0.7714 1.0665 1.0665 1.3848 1.3848 2.5891 2.5891 2.7645 2.7645 3.6030 3.6030 6.8770 6.8770 7.9533 7.9533 8.4822 8.4822 10.8024 10.8024 k = 0.8096-0.2725-0.7636 ( 4608 PWs) bands (ev): -13.5500 -13.5500 -13.5478 -13.5478 -11.0158 -11.0158 -11.0068 -11.0068 -10.9692 -10.9692 -7.5392 -7.5392 -7.5104 -7.5104 -3.5069 -3.5069 0.7714 0.7714 1.0665 1.0665 1.3848 1.3848 2.5891 2.5891 2.7645 2.7645 3.6030 3.6030 6.8770 6.8770 7.9533 7.9533 8.4822 8.4822 10.8024 10.8024 k = 0.8024-0.2624-0.7436 ( 4602 PWs) bands (ev): -13.5501 -13.5501 -13.5476 -13.5476 -11.0166 -11.0166 -11.0057 -11.0057 -10.9693 -10.9693 -7.5468 -7.5468 -7.5090 -7.5090 -3.5044 -3.5044 0.7558 0.7558 1.0825 1.0825 1.4199 1.4199 2.6015 2.6015 2.7780 2.7780 3.5714 3.5714 6.8542 6.8542 7.9521 7.9521 8.4718 8.4718 10.7473 10.7473 k = 0.7952-0.2524-0.7235 ( 4602 PWs) bands (ev): -13.5503 -13.5503 -13.5475 -13.5475 -11.0175 -11.0175 -11.0047 -11.0047 -10.9693 -10.9693 -7.5556 -7.5556 -7.5084 -7.5084 -3.5004 -3.5004 0.7433 0.7433 1.1018 1.1018 1.4559 1.4559 2.6114 2.6114 2.7933 2.7933 3.5404 3.5404 6.8315 6.8315 7.9513 7.9513 8.4583 8.4583 10.6890 10.6890 k = 0.7880-0.2423-0.7035 ( 4602 PWs) bands (ev): -13.5504 -13.5504 -13.5473 -13.5473 -11.0182 -11.0182 -11.0036 -11.0036 -10.9694 -10.9694 -7.5655 -7.5655 -7.5085 -7.5085 -3.4948 -3.4948 0.7344 0.7344 1.1244 1.1244 1.4922 1.4922 2.6188 2.6188 2.8102 2.8102 3.5103 3.5103 6.8093 6.8093 7.9506 7.9506 8.4422 8.4422 10.6293 10.6293 k = 0.7808-0.2322-0.6834 ( 4602 PWs) bands (ev): -13.5505 -13.5505 -13.5472 -13.5472 -11.0189 -11.0189 -11.0026 -11.0026 -10.9694 -10.9694 -7.5766 -7.5766 -7.5095 -7.5095 -3.4874 -3.4874 0.7292 0.7292 1.1500 1.1500 1.5286 1.5286 2.6241 2.6241 2.8283 2.8283 3.4818 3.4818 6.7879 6.7879 7.9499 7.9499 8.4241 8.4241 10.5690 10.5690 k = 0.7736-0.2221-0.6633 ( 4602 PWs) bands (ev): -13.5506 -13.5506 -13.5470 -13.5470 -11.0194 -11.0194 -11.0016 -11.0016 -10.9695 -10.9695 -7.5888 -7.5888 -7.5114 -7.5114 -3.4783 -3.4783 0.7279 0.7279 1.1785 1.1785 1.5648 1.5648 2.6274 2.6274 2.8471 2.8471 3.4551 3.4551 6.7675 6.7675 7.9489 7.9489 8.4045 8.4045 10.5090 10.5090 k = 0.7664-0.2121-0.6433 ( 4598 PWs) bands (ev): -13.5507 -13.5507 -13.5469 -13.5469 -11.0199 -11.0199 -11.0006 -11.0006 -10.9696 -10.9696 -7.6022 -7.6022 -7.5142 -7.5142 -3.4675 -3.4675 0.7306 0.7306 1.2098 1.2098 1.6006 1.6006 2.6292 2.6292 2.8664 2.8664 3.4308 3.4308 6.7482 6.7482 7.9475 7.9475 8.3836 8.3836 10.4501 10.4501 k = 0.7592-0.2020-0.6232 ( 4602 PWs) bands (ev): -13.5508 -13.5508 -13.5467 -13.5467 -11.0202 -11.0202 -10.9997 -10.9997 -10.9698 -10.9698 -7.6166 -7.6166 -7.5179 -7.5179 -3.4548 -3.4548 0.7373 0.7373 1.2434 1.2434 1.6357 1.6357 2.6299 2.6299 2.8856 2.8856 3.4092 3.4092 6.7303 6.7303 7.9457 7.9457 8.3620 8.3620 10.3928 10.3928 k = 0.7520-0.1919-0.6031 ( 4606 PWs) bands (ev): -13.5509 -13.5509 -13.5466 -13.5466 -11.0204 -11.0204 -10.9988 -10.9988 -10.9699 -10.9699 -7.6321 -7.6321 -7.5224 -7.5224 -3.4404 -3.4404 0.7482 0.7482 1.2792 1.2792 1.6699 1.6699 2.6299 2.6299 2.9044 2.9044 3.3906 3.3906 6.7135 6.7135 7.9435 7.9435 8.3398 8.3398 10.3377 10.3377 k = 0.7448-0.1819-0.5831 ( 4602 PWs) bands (ev): -13.5509 -13.5509 -13.5465 -13.5465 -11.0205 -11.0205 -10.9980 -10.9980 -10.9701 -10.9701 -7.6485 -7.6485 -7.5279 -7.5279 -3.4243 -3.4243 0.7632 0.7632 1.3168 1.3168 1.7031 1.7031 2.6297 2.6297 2.9225 2.9225 3.3754 3.3754 6.6979 6.6979 7.9409 7.9409 8.3172 8.3172 10.2854 10.2854 k = 0.7376-0.1718-0.5630 ( 4604 PWs) bands (ev): -13.5510 -13.5510 -13.5464 -13.5464 -11.0205 -11.0205 -10.9972 -10.9972 -10.9703 -10.9703 -7.6658 -7.6658 -7.5342 -7.5342 -3.4064 -3.4064 0.7824 0.7824 1.3559 1.3559 1.7351 1.7351 2.6296 2.6296 2.9395 2.9395 3.3639 3.3639 6.6832 6.6832 7.9380 7.9380 8.2943 8.2943 10.2364 10.2364 k = 0.7304-0.1617-0.5430 ( 4612 PWs) bands (ev): -13.5510 -13.5510 -13.5463 -13.5463 -11.0204 -11.0204 -10.9965 -10.9965 -10.9705 -10.9705 -7.6840 -7.6840 -7.5414 -7.5414 -3.3869 -3.3869 0.8057 0.8057 1.3958 1.3958 1.7661 1.7661 2.6300 2.6300 2.9552 2.9552 3.3563 3.3563 6.6692 6.6692 7.9349 7.9349 8.2711 8.2711 10.1911 10.1911 k = 0.7232-0.1517-0.5229 ( 4614 PWs) bands (ev): -13.5510 -13.5510 -13.5463 -13.5463 -11.0201 -11.0201 -10.9958 -10.9958 -10.9707 -10.9707 -7.7029 -7.7029 -7.5494 -7.5494 -3.3659 -3.3659 0.8330 0.8330 1.4362 1.4362 1.7960 1.7960 2.6312 2.6312 2.9695 2.9695 3.3527 3.3527 6.6556 6.6556 7.9318 7.9318 8.2475 8.2475 10.1500 10.1500 k = 0.7160-0.1416-0.5028 ( 4614 PWs) bands (ev): -13.5509 -13.5509 -13.5462 -13.5462 -11.0198 -11.0198 -10.9952 -10.9952 -10.9710 -10.9710 -7.7225 -7.7225 -7.5581 -7.5581 -3.3434 -3.3434 0.8642 0.8642 1.4765 1.4765 1.8251 1.8251 2.6336 2.6336 2.9823 2.9823 3.3533 3.3533 6.6421 6.6421 7.9288 7.9288 8.2234 8.2234 10.1135 10.1135 k = 0.7088-0.1315-0.4828 ( 4610 PWs) bands (ev): -13.5509 -13.5509 -13.5462 -13.5462 -11.0193 -11.0193 -10.9946 -10.9946 -10.9712 -10.9712 -7.7427 -7.7427 -7.5676 -7.5676 -3.3196 -3.3196 0.8992 0.8992 1.5161 1.5161 1.8537 1.8537 2.6372 2.6372 2.9939 2.9939 3.3579 3.3579 6.6283 6.6283 7.9258 7.9258 8.1987 8.1987 10.0818 10.0818 k = 0.7016-0.1215-0.4627 ( 4608 PWs) bands (ev): -13.5508 -13.5508 -13.5461 -13.5461 -11.0188 -11.0188 -10.9941 -10.9941 -10.9715 -10.9715 -7.7634 -7.7634 -7.5777 -7.5777 -3.2947 -3.2947 0.9378 0.9378 1.5542 1.5542 1.8823 1.8823 2.6423 2.6423 3.0043 3.0043 3.3664 3.3664 6.6138 6.6138 7.9229 7.9229 8.1732 8.1732 10.0555 10.0555 k = 0.6944-0.1114-0.4427 ( 4602 PWs) bands (ev): -13.5508 -13.5508 -13.5461 -13.5461 -11.0181 -11.0181 -10.9936 -10.9936 -10.9718 -10.9718 -7.7844 -7.7844 -7.5884 -7.5884 -3.2687 -3.2687 0.9798 0.9798 1.5901 1.5901 1.9112 1.9112 2.6490 2.6490 3.0140 3.0140 3.3785 3.3785 6.5982 6.5982 7.9198 7.9198 8.1469 8.1469 10.0346 10.0346 k = 0.6872-0.1013-0.4226 ( 4610 PWs) bands (ev): -13.5507 -13.5507 -13.5461 -13.5461 -11.0173 -11.0173 -10.9932 -10.9932 -10.9722 -10.9722 -7.8056 -7.8056 -7.5997 -7.5997 -3.2418 -3.2418 1.0250 1.0250 1.6235 1.6235 1.9411 1.9411 2.6574 2.6574 3.0231 3.0231 3.3940 3.3940 6.5812 6.5812 7.9161 7.9161 8.1197 8.1197 10.0195 10.0195 k = 0.6800-0.0913-0.4025 ( 4604 PWs) bands (ev): -13.5506 -13.5506 -13.5461 -13.5461 -11.0165 -11.0165 -10.9928 -10.9928 -10.9725 -10.9725 -7.8271 -7.8271 -7.6114 -7.6114 -3.2142 -3.2142 1.0729 1.0729 1.6538 1.6538 1.9723 1.9723 2.6675 2.6675 3.0322 3.0322 3.4125 3.4125 6.5624 6.5624 7.9113 7.9113 8.0918 8.0918 10.0104 10.0104 k = 0.6728-0.0812-0.3825 ( 4602 PWs) bands (ev): -13.5505 -13.5505 -13.5461 -13.5461 -11.0156 -11.0156 -10.9925 -10.9925 -10.9728 -10.9728 -7.8486 -7.8486 -7.6235 -7.6235 -3.1861 -3.1861 1.1232 1.1232 1.6811 1.6811 2.0050 2.0050 2.6793 2.6793 3.0413 3.0413 3.4338 3.4338 6.5414 6.5414 7.9043 7.9043 8.0638 8.0638 10.0074 10.0074 k = 0.6656-0.0711-0.3624 ( 4608 PWs) bands (ev): -13.5504 -13.5504 -13.5461 -13.5461 -11.0146 -11.0146 -10.9922 -10.9922 -10.9732 -10.9732 -7.8700 -7.8700 -7.6359 -7.6359 -3.1576 -3.1576 1.1754 1.1754 1.7056 1.7056 2.0391 2.0391 2.6929 2.6929 3.0506 3.0506 3.4575 3.4575 6.5180 6.5180 7.8935 7.8935 8.0366 8.0366 10.0107 10.0107 k = 0.6584-0.0611-0.3424 ( 4608 PWs) bands (ev): -13.5503 -13.5503 -13.5461 -13.5461 -11.0136 -11.0136 -10.9920 -10.9920 -10.9736 -10.9736 -7.8913 -7.8913 -7.6486 -7.6486 -3.1290 -3.1290 1.2286 1.2286 1.7281 1.7281 2.0743 2.0743 2.7083 2.7083 3.0602 3.0602 3.4835 3.4835 6.4920 6.4920 7.8770 7.8770 8.0117 8.0117 10.0204 10.0204 k = 0.6512-0.0510-0.3223 ( 4610 PWs) bands (ev): -13.5502 -13.5502 -13.5461 -13.5461 -11.0125 -11.0125 -10.9917 -10.9917 -10.9739 -10.9739 -7.9124 -7.9124 -7.6614 -7.6614 -3.1003 -3.1003 1.2821 1.2821 1.7495 1.7495 2.1103 2.1103 2.7256 2.7256 3.0702 3.0702 3.5115 3.5115 6.4632 6.4632 7.8529 7.8529 7.9903 7.9903 10.0366 10.0366 k = 0.6440-0.0409-0.3022 ( 4610 PWs) bands (ev): -13.5500 -13.5500 -13.5461 -13.5461 -11.0114 -11.0114 -10.9915 -10.9915 -10.9743 -10.9743 -7.9331 -7.9331 -7.6744 -7.6744 -3.0717 -3.0717 1.3346 1.3346 1.7712 1.7712 2.1467 2.1467 2.7449 2.7449 3.0803 3.0803 3.5414 3.5414 6.4314 6.4314 7.8209 7.8209 7.9724 7.9724 10.0593 10.0593 k = 0.6368-0.0309-0.2822 ( 4606 PWs) bands (ev): -13.5499 -13.5499 -13.5461 -13.5461 -11.0102 -11.0102 -10.9913 -10.9913 -10.9747 -10.9747 -7.9533 -7.9533 -7.6873 -7.6873 -3.0436 -3.0436 1.3847 1.3847 1.7947 1.7947 2.1830 2.1830 2.7660 2.7660 3.0907 3.0907 3.5730 3.5730 6.3964 6.3964 7.7817 7.7817 7.9570 7.9570 10.0884 10.0884 k = 0.6296-0.0208-0.2621 ( 4614 PWs) bands (ev): -13.5498 -13.5498 -13.5461 -13.5461 -11.0091 -11.0091 -10.9911 -10.9911 -10.9750 -10.9750 -7.9731 -7.9731 -7.7001 -7.7001 -3.0159 -3.0159 1.4307 1.4307 1.8218 1.8218 2.2189 2.2189 2.7889 2.7889 3.1010 3.1010 3.6059 3.6059 6.3583 6.3583 7.7367 7.7367 7.9425 7.9425 10.1240 10.1240 k = 0.6224-0.0107-0.2421 ( 4606 PWs) bands (ev): -13.5497 -13.5497 -13.5461 -13.5461 -11.0080 -11.0080 -10.9910 -10.9910 -10.9754 -10.9754 -7.9923 -7.9923 -7.7127 -7.7127 -2.9888 -2.9888 1.4711 1.4711 1.8540 1.8540 2.2543 2.2543 2.8135 2.8135 3.1114 3.1114 3.6400 3.6400 6.3169 6.3169 7.6873 7.6873 7.9278 7.9278 10.1657 10.1657 k = 0.6152-0.0007-0.2220 ( 4606 PWs) bands (ev): -13.5496 -13.5496 -13.5461 -13.5461 -11.0069 -11.0069 -10.9908 -10.9908 -10.9757 -10.9757 -8.0107 -8.0107 -7.7251 -7.7251 -2.9626 -2.9626 1.5046 1.5046 1.8923 1.8923 2.2890 2.2890 2.8397 2.8397 3.1218 3.1218 3.6749 3.6749 6.2723 6.2723 7.6344 7.6344 7.9125 7.9125 10.2130 10.2130 k = 0.6080 0.0094-0.2019 ( 4614 PWs) bands (ev): -13.5496 -13.5496 -13.5461 -13.5461 -11.0059 -11.0059 -10.9906 -10.9906 -10.9761 -10.9761 -8.0284 -8.0284 -7.7372 -7.7372 -2.9373 -2.9373 1.5308 1.5308 1.9371 1.9371 2.3228 2.3228 2.8672 2.8672 3.1322 3.1322 3.7104 3.7104 6.2245 6.2245 7.5789 7.5789 7.8963 7.8963 10.2633 10.2633 k = 0.6008 0.0195-0.1819 ( 4614 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0049 -11.0049 -10.9904 -10.9904 -10.9764 -10.9764 -8.0453 -8.0453 -7.7489 -7.7489 -2.9132 -2.9132 1.5503 1.5503 1.9873 1.9873 2.3556 2.3556 2.8954 2.8954 3.1431 3.1431 3.7459 3.7459 6.1736 6.1736 7.5217 7.5217 7.8795 7.8795 10.3013 10.3013 k = 0.5936 0.0295-0.1618 ( 4616 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0040 -11.0040 -10.9902 -10.9902 -10.9767 -10.9767 -8.0613 -8.0613 -7.7601 -7.7601 -2.8902 -2.8902 1.5642 1.5642 2.0416 2.0416 2.3873 2.3873 2.9239 2.9239 3.1548 3.1548 3.7812 3.7812 6.1198 6.1198 7.4637 7.4637 7.8623 7.8623 10.3128 10.3128 k = 0.5864 0.0396-0.1418 ( 4620 PWs) bands (ev): -13.5494 -13.5494 -13.5460 -13.5460 -11.0032 -11.0032 -10.9899 -10.9899 -10.9770 -10.9770 -8.0764 -8.0764 -7.7708 -7.7708 -2.8685 -2.8685 1.5736 1.5736 2.0984 2.0984 2.4178 2.4178 2.9516 2.9516 3.1680 3.1680 3.8158 3.8158 6.0633 6.0633 7.4057 7.4057 7.8451 7.8451 10.3143 10.3143 k = 0.5792 0.0497-0.1217 ( 4614 PWs) bands (ev): -13.5494 -13.5494 -13.5459 -13.5459 -11.0025 -11.0025 -10.9896 -10.9896 -10.9772 -10.9772 -8.0904 -8.0904 -7.7808 -7.7808 -2.8483 -2.8483 1.5797 1.5797 2.1563 2.1563 2.4467 2.4467 2.9775 2.9775 3.1836 3.1836 3.8495 3.8495 6.0046 6.0046 7.3487 7.3487 7.8284 7.8284 10.3115 10.3115 k = 0.5720 0.0597-0.1016 ( 4618 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0018 -11.0018 -10.9893 -10.9893 -10.9775 -10.9775 -8.1034 -8.1034 -7.7903 -7.7903 -2.8295 -2.8295 1.5833 1.5833 2.2137 2.2137 2.4739 2.4739 3.0001 3.0001 3.2026 3.2026 3.8818 3.8818 5.9442 5.9442 7.2937 7.2937 7.8125 7.8125 10.3052 10.3052 k = 0.5648 0.0698-0.0816 ( 4620 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0013 -11.0013 -10.9889 -10.9889 -10.9777 -10.9777 -8.1153 -8.1153 -7.7990 -7.7990 -2.8124 -2.8124 1.5852 1.5852 2.2697 2.2697 2.4991 2.4991 3.0184 3.0184 3.2258 3.2258 3.9124 3.9124 5.8829 5.8829 7.2415 7.2415 7.7979 7.7979 10.2960 10.2960 k = 0.5576 0.0799-0.0615 ( 4620 PWs) bands (ev): -13.5494 -13.5494 -13.5457 -13.5457 -11.0009 -11.0009 -10.9885 -10.9885 -10.9779 -10.9779 -8.1260 -8.1260 -7.8069 -7.8069 -2.7969 -2.7969 1.5859 1.5859 2.3233 2.3233 2.5221 2.5221 3.0317 3.0317 3.2530 3.2530 3.9412 3.9412 5.8215 5.8215 7.1929 7.1929 7.7848 7.7848 10.2845 10.2845 k = 0.5504 0.0899-0.0414 ( 4624 PWs) bands (ev): -13.5494 -13.5494 -13.5456 -13.5456 -11.0006 -11.0006 -10.9881 -10.9881 -10.9780 -10.9780 -8.1356 -8.1356 -7.8140 -7.8140 -2.7831 -2.7831 1.5858 1.5858 2.3736 2.3736 2.5427 2.5427 3.0403 3.0403 3.2831 3.2831 3.9679 3.9679 5.7612 5.7612 7.1487 7.1487 7.7734 7.7734 10.2713 10.2713 k = 0.5432 0.1000-0.0214 ( 4628 PWs) bands (ev): -13.5495 -13.5495 -13.5456 -13.5456 -11.0003 -11.0003 -10.9877 -10.9877 -10.9782 -10.9782 -8.1439 -8.1439 -7.8202 -7.8202 -2.7710 -2.7710 1.5851 1.5851 2.4198 2.4198 2.5607 2.5607 3.0450 3.0450 3.3146 3.3146 3.9924 3.9924 5.7034 5.7034 7.1095 7.1095 7.7637 7.7637 10.2572 10.2572 k = 0.5360 0.1101-0.0013 ( 4622 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0002 -11.0002 -10.9874 -10.9874 -10.9783 -10.9783 -8.1510 -8.1510 -7.8256 -7.8256 -2.7607 -2.7607 1.5842 1.5842 2.4611 2.4611 2.5759 2.5759 3.0468 3.0468 3.3453 3.3453 4.0143 4.0143 5.6497 5.6497 7.0757 7.0757 7.7558 7.7558 10.2432 10.2432 k = 0.5288 0.1201 0.0187 ( 4624 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0000 -11.0000 -10.9871 -10.9871 -10.9784 -10.9784 -8.1569 -8.1569 -7.8300 -7.8300 -2.7523 -2.7523 1.5833 1.5833 2.4968 2.4968 2.5882 2.5882 3.0465 3.0465 3.3734 3.3734 4.0334 4.0334 5.6021 5.6021 7.0477 7.0477 7.7495 7.7495 10.2301 10.2301 k = 0.5216 0.1302 0.0388 ( 4612 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9868 -10.9868 -10.9785 -10.9785 -8.1614 -8.1614 -7.8335 -7.8335 -2.7457 -2.7457 1.5824 1.5824 2.5261 2.5261 2.5975 2.5975 3.0450 3.0450 3.3972 3.3972 4.0492 4.0492 5.5622 5.5622 7.0257 7.0257 7.7448 7.7448 10.2189 10.2189 k = 0.5144 0.1403 0.0589 ( 4610 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9866 -10.9866 -10.9785 -10.9785 -8.1647 -8.1647 -7.8359 -7.8359 -2.7410 -2.7410 1.5817 1.5817 2.5481 2.5481 2.6038 2.6038 3.0433 3.0433 3.4153 3.4153 4.0610 4.0610 5.5322 5.5322 7.0099 7.0099 7.7415 7.7415 10.2102 10.2102 k = 0.5072 0.1503 0.0789 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1667 -8.1667 -7.8374 -7.8374 -2.7382 -2.7382 1.5813 1.5813 2.5619 2.5619 2.6073 2.6073 3.0419 3.0419 3.4266 3.4266 4.0685 4.0685 5.5134 5.5134 7.0004 7.0004 7.7396 7.7396 10.2048 10.2048 k = 0.5000 0.1604 0.0990 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1673 -8.1673 -7.8379 -7.8379 -2.7372 -2.7372 1.5811 1.5811 2.5667 2.5667 2.6084 2.6084 3.0414 3.0414 3.4305 3.4305 4.0710 4.0710 5.5070 5.5070 6.9973 6.9973 7.7390 7.7390 10.2030 10.2030 k = 0.5000 0.1604 0.0990 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1673 -8.1673 -7.8379 -7.8379 -2.7372 -2.7372 1.5811 1.5811 2.5667 2.5667 2.6084 2.6084 3.0414 3.0414 3.4305 3.4305 4.0710 4.0710 5.5070 5.5070 6.9973 6.9973 7.7390 7.7390 10.2030 10.2030 k = 0.4783 0.1534 0.0947 ( 4612 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1687 -8.1687 -7.8363 -7.8363 -2.7381 -2.7381 1.5828 1.5828 2.5651 2.5651 2.6102 2.6102 3.0418 3.0418 3.4300 3.4300 4.0687 4.0687 5.5076 5.5076 6.9974 6.9974 7.7386 7.7386 10.2067 10.2067 k = 0.4565 0.1465 0.0904 ( 4612 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1726 -8.1726 -7.8315 -7.8315 -2.7407 -2.7407 1.5877 1.5877 2.5608 2.5608 2.6151 2.6151 3.0432 3.0432 3.4287 3.4287 4.0617 4.0617 5.5092 5.5092 6.9977 6.9977 7.7375 7.7375 10.2179 10.2179 k = 0.4348 0.1395 0.0861 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1789 -8.1789 -7.8239 -7.8239 -2.7449 -2.7449 1.5959 1.5959 2.5545 2.5545 2.6223 2.6223 3.0454 3.0454 3.4264 3.4264 4.0502 4.0502 5.5119 5.5119 6.9982 6.9982 7.7356 7.7356 10.2362 10.2362 k = 0.4130 0.1325 0.0818 ( 4600 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1872 -8.1872 -7.8138 -7.8138 -2.7507 -2.7507 1.6072 1.6072 2.5468 2.5468 2.6314 2.6314 3.0485 3.0485 3.4233 3.4233 4.0344 4.0344 5.5155 5.5155 6.9989 6.9989 7.7329 7.7329 10.2611 10.2611 k = 0.3913 0.1255 0.0775 ( 4594 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1970 -8.1970 -7.8018 -7.8018 -2.7580 -2.7580 1.6215 1.6215 2.5377 2.5377 2.6423 2.6423 3.0525 3.0525 3.4193 3.4193 4.0144 4.0144 5.5200 5.5200 6.9999 6.9999 7.7297 7.7297 10.2916 10.2916 k = 0.3696 0.1186 0.0732 ( 4601 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2078 -8.2078 -7.7882 -7.7882 -2.7665 -2.7665 1.6387 1.6387 2.5274 2.5274 2.6548 2.6548 3.0573 3.0573 3.4144 3.4144 3.9905 3.9905 5.5253 5.5253 7.0012 7.0012 7.7259 7.7259 10.3266 10.3266 k = 0.3478 0.1116 0.0689 ( 4613 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2194 -8.2194 -7.7736 -7.7736 -2.7763 -2.7763 1.6585 1.6585 2.5158 2.5158 2.6691 2.6691 3.0630 3.0630 3.4087 3.4087 3.9629 3.9629 5.5311 5.5311 7.0029 7.0029 7.7215 7.7215 10.3640 10.3640 k = 0.3261 0.1046 0.0646 ( 4610 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2313 -8.2313 -7.7583 -7.7583 -2.7869 -2.7869 1.6808 1.6808 2.5030 2.5030 2.6851 2.6851 3.0694 3.0694 3.4022 3.4022 3.9321 3.9321 5.5374 5.5374 7.0048 7.0048 7.7168 7.7168 10.4011 10.4011 k = 0.3043 0.0976 0.0602 ( 4607 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2433 -8.2433 -7.7426 -7.7426 -2.7984 -2.7984 1.7054 1.7054 2.4888 2.4888 2.7028 2.7028 3.0766 3.0766 3.3949 3.3949 3.8984 3.8984 5.5440 5.5440 7.0072 7.0072 7.7118 7.7118 10.4340 10.4340 k = 0.2826 0.0907 0.0559 ( 4604 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2551 -8.2551 -7.7269 -7.7269 -2.8103 -2.8103 1.7319 1.7319 2.4734 2.4734 2.7223 2.7223 3.0846 3.0846 3.3869 3.3869 3.8620 3.8620 5.5509 5.5509 7.0099 7.0099 7.7066 7.7066 10.4578 10.4578 k = 0.2609 0.0837 0.0516 ( 4613 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2667 -8.2667 -7.7113 -7.7113 -2.8226 -2.8226 1.7601 1.7601 2.4567 2.4567 2.7435 2.7435 3.0932 3.0932 3.3781 3.3781 3.8236 3.8236 5.5577 5.5577 7.0129 7.0129 7.7013 7.7013 10.4679 10.4679 k = 0.2391 0.0767 0.0473 ( 4613 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2777 -8.2777 -7.6962 -7.6962 -2.8349 -2.8349 1.7898 1.7898 2.4387 2.4387 2.7664 2.7664 3.1026 3.1026 3.3687 3.3687 3.7833 3.7833 5.5645 5.5645 7.0162 7.0162 7.6960 7.6960 10.4621 10.4621 k = 0.2174 0.0697 0.0430 ( 4637 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2881 -8.2881 -7.6818 -7.6818 -2.8471 -2.8471 1.8207 1.8207 2.4194 2.4194 2.7908 2.7908 3.1125 3.1125 3.3587 3.3587 3.7417 3.7417 5.5711 5.5711 7.0197 7.0197 7.6908 7.6908 10.4421 10.4421 k = 0.1957 0.0628 0.0387 ( 4640 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.2978 -8.2978 -7.6682 -7.6682 -2.8589 -2.8589 1.8525 1.8525 2.3989 2.3989 2.8168 2.8168 3.1231 3.1231 3.3481 3.3481 3.6993 3.6993 5.5773 5.5773 7.0234 7.0234 7.6858 7.6858 10.4123 10.4123 k = 0.1739 0.0558 0.0344 ( 4640 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3067 -8.3067 -7.6555 -7.6555 -2.8701 -2.8701 1.8849 1.8849 2.3773 2.3773 2.8439 2.8439 3.1341 3.1341 3.3370 3.3370 3.6565 3.6565 5.5832 5.5832 7.0271 7.0271 7.6811 7.6811 10.3775 10.3775 k = 0.1522 0.0488 0.0301 ( 4652 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3147 -8.3147 -7.6440 -7.6440 -2.8805 -2.8805 1.9177 1.9177 2.3546 2.3546 2.8720 2.8720 3.1457 3.1457 3.3253 3.3253 3.6140 3.6140 5.5886 5.5886 7.0308 7.0308 7.6768 7.6768 10.3413 10.3413 k = 0.1304 0.0418 0.0258 ( 4643 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3217 -8.3217 -7.6338 -7.6338 -2.8899 -2.8899 1.9506 1.9506 2.3309 2.3309 2.9005 2.9005 3.1576 3.1576 3.3133 3.3133 3.5724 3.5724 5.5934 5.5934 7.0343 7.0343 7.6729 7.6729 10.3066 10.3066 k = 0.1087 0.0349 0.0215 ( 4631 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3277 -8.3277 -7.6249 -7.6249 -2.8982 -2.8982 1.9832 1.9832 2.3063 2.3063 2.9289 2.9289 3.1700 3.1700 3.3009 3.3009 3.5326 3.5326 5.5975 5.5975 7.0375 7.0375 7.6695 7.6695 10.2750 10.2750 k = 0.0870 0.0279 0.0172 ( 4625 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3327 -8.3327 -7.6176 -7.6176 -2.9051 -2.9051 2.0151 2.0151 2.2812 2.2812 2.9561 2.9561 3.1826 3.1826 3.2882 3.2882 3.4958 3.4958 5.6010 5.6010 7.0403 7.0403 7.6666 7.6666 10.2478 10.2478 k = 0.0652 0.0209 0.0129 ( 4631 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3366 -8.3366 -7.6117 -7.6117 -2.9107 -2.9107 2.0457 2.0457 2.2559 2.2559 2.9807 2.9807 3.1955 3.1955 3.2753 3.2753 3.4635 3.4635 5.6037 5.6037 7.0427 7.0427 7.6643 7.6643 10.2259 10.2259 k = 0.0435 0.0139 0.0086 ( 4628 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3394 -8.3394 -7.6075 -7.6075 -2.9147 -2.9147 2.0738 2.0738 2.2318 2.2318 3.0010 3.0010 3.2085 3.2085 3.2623 3.2623 3.4378 3.4378 5.6057 5.6057 7.0444 7.0444 7.6627 7.6627 10.2100 10.2100 k = 0.0217 0.0070 0.0043 ( 4625 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.3411 -8.3411 -7.6050 -7.6050 -2.9172 -2.9172 2.0962 2.0962 2.2117 2.2117 3.0145 3.0145 3.2214 3.2214 3.2494 3.2494 3.4209 3.4209 5.6069 5.6069 7.0454 7.0454 7.6617 7.6617 10.2002 10.2002 k = 0.0000 0.0000 0.0000 ( 4649 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9865 -10.9865 -10.9786 -10.9786 -8.3417 -8.3417 -7.6042 -7.6042 -2.9180 -2.9180 2.1058 2.1058 2.2030 2.2030 3.0193 3.0193 3.2311 3.2311 3.2396 3.2396 3.4149 3.4149 5.6073 5.6073 7.0458 7.0458 7.6613 7.6613 10.1970 10.1970 k = 0.0000 0.0000 0.0000 ( 4649 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9865 -10.9865 -10.9786 -10.9786 -8.3417 -8.3417 -7.6042 -7.6042 -2.9180 -2.9180 2.1058 2.1058 2.2030 2.2030 3.0193 3.0193 3.2311 3.2311 3.2396 3.2396 3.4149 3.4149 5.6073 5.6073 7.0458 7.0458 7.6613 7.6613 10.1970 10.1970 k = 0.0072-0.0101-0.0200 ( 4637 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9865 -10.9865 -10.9786 -10.9786 -8.3410 -8.3410 -7.6038 -7.6038 -2.9184 -2.9184 2.0975 2.0975 2.2042 2.2042 3.0095 3.0095 3.2333 3.2333 3.2424 3.2424 3.4185 3.4185 5.6109 5.6109 7.0478 7.0478 7.6598 7.6598 10.2053 10.2053 k = 0.0144-0.0201-0.0401 ( 4631 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9867 -10.9867 -10.9786 -10.9786 -8.3389 -8.3389 -7.6027 -7.6027 -2.9194 -2.9194 2.0748 2.0748 2.2057 2.2057 2.9852 2.9852 3.2158 3.2158 3.2707 3.2707 3.4285 3.4285 5.6214 5.6214 7.0537 7.0537 7.6554 7.6554 10.2299 10.2299 k = 0.0216-0.0302-0.0601 ( 4623 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9868 -10.9868 -10.9785 -10.9785 -8.3353 -8.3353 -7.6008 -7.6008 -2.9212 -2.9212 2.0416 2.0416 2.2043 2.2043 2.9540 2.9540 3.1901 3.1901 3.3062 3.3062 3.4437 3.4437 5.6385 5.6385 7.0633 7.0633 7.6490 7.6490 10.2702 10.2702 k = 0.0288-0.0402-0.0801 ( 4619 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0000 -11.0000 -10.9871 -10.9871 -10.9784 -10.9784 -8.3304 -8.3304 -7.5983 -7.5983 -2.9238 -2.9238 2.0005 2.0005 2.1978 2.1978 2.9207 2.9207 3.1589 3.1589 3.3410 3.3410 3.4646 3.4646 5.6614 5.6614 7.0765 7.0765 7.6415 7.6415 10.3248 10.3248 k = 0.0360-0.0503-0.1002 ( 4623 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0002 -11.0002 -10.9874 -10.9874 -10.9783 -10.9783 -8.3241 -8.3241 -7.5951 -7.5951 -2.9271 -2.9271 1.9533 1.9533 2.1856 2.1856 2.8869 2.8869 3.1244 3.1244 3.3691 3.3691 3.4930 3.4930 5.6894 5.6894 7.0929 7.0929 7.6346 7.6346 10.3921 10.3921 k = 0.0431-0.0603-0.1202 ( 4623 PWs) bands (ev): -13.5494 -13.5494 -13.5456 -13.5456 -11.0003 -11.0003 -10.9877 -10.9877 -10.9782 -10.9782 -8.3164 -8.3164 -7.5912 -7.5912 -2.9313 -2.9313 1.9015 1.9015 2.1672 2.1672 2.8531 2.8531 3.0883 3.0883 3.3880 3.3880 3.5292 3.5292 5.7215 5.7215 7.1120 7.1120 7.6296 7.6296 10.4702 10.4702 k = 0.0503-0.0704-0.1402 ( 4625 PWs) bands (ev): -13.5494 -13.5494 -13.5456 -13.5456 -11.0006 -11.0006 -10.9881 -10.9881 -10.9781 -10.9781 -8.3073 -8.3073 -7.5866 -7.5866 -2.9362 -2.9362 1.8462 1.8462 2.1428 2.1428 2.8191 2.8191 3.0517 3.0517 3.3990 3.3990 3.5702 3.5702 5.7570 5.7570 7.1331 7.1331 7.6282 7.6282 10.5567 10.5567 k = 0.0575-0.0804-0.1603 ( 4623 PWs) bands (ev): -13.5494 -13.5494 -13.5457 -13.5457 -11.0009 -11.0009 -10.9885 -10.9885 -10.9779 -10.9779 -8.2969 -8.2969 -7.5815 -7.5815 -2.9420 -2.9420 1.7884 1.7884 2.1126 2.1126 2.7845 2.7845 3.0158 3.0158 3.4046 3.4046 3.6127 3.6127 5.7951 5.7951 7.1557 7.1557 7.6318 7.6318 10.6482 10.6482 k = 0.0647-0.0905-0.1803 ( 4611 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0013 -11.0013 -10.9889 -10.9889 -10.9777 -10.9777 -8.2852 -8.2852 -7.5758 -7.5758 -2.9487 -2.9487 1.7291 1.7291 2.0769 2.0769 2.7488 2.7488 2.9810 2.9810 3.4064 3.4064 3.6544 3.6544 5.8351 5.8351 7.1789 7.1789 7.6416 7.6416 10.7369 10.7369 k = 0.0719-0.1005-0.2003 ( 4621 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0018 -11.0018 -10.9892 -10.9892 -10.9775 -10.9775 -8.2723 -8.2723 -7.5697 -7.5697 -2.9564 -2.9564 1.6692 1.6692 2.0362 2.0362 2.7117 2.7117 2.9478 2.9478 3.4056 3.4056 3.6938 3.6938 5.8767 5.8767 7.2023 7.2023 7.6581 7.6581 10.7877 10.7877 k = 0.0791-0.1106-0.2204 ( 4621 PWs) bands (ev): -13.5494 -13.5494 -13.5459 -13.5459 -11.0024 -11.0024 -10.9896 -10.9896 -10.9772 -10.9772 -8.2581 -8.2581 -7.5630 -7.5630 -2.9650 -2.9650 1.6094 1.6094 1.9913 1.9913 2.6730 2.6730 2.9159 2.9159 3.4029 3.4029 3.7302 3.7302 5.9193 5.9193 7.2255 7.2255 7.6816 7.6816 10.7624 10.7624 k = 0.0863-0.1206-0.2404 ( 4617 PWs) bands (ev): -13.5494 -13.5494 -13.5460 -13.5460 -11.0030 -11.0030 -10.9899 -10.9899 -10.9770 -10.9770 -8.2427 -8.2427 -7.5560 -7.5560 -2.9747 -2.9747 1.5503 1.5503 1.9426 1.9426 2.6328 2.6328 2.8850 2.8850 3.3987 3.3987 3.7629 3.7629 5.9629 5.9629 7.2485 7.2485 7.7115 7.7115 10.7152 10.7152 k = 0.0935-0.1307-0.2604 ( 4619 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0038 -11.0038 -10.9902 -10.9902 -10.9767 -10.9767 -8.2261 -8.2261 -7.5487 -7.5487 -2.9854 -2.9854 1.4925 1.4925 1.8911 1.8911 2.5912 2.5912 2.8546 2.8546 3.3935 3.3935 3.7919 3.7919 6.0073 6.0073 7.2716 7.2716 7.7469 7.7469 10.6660 10.6660 k = 0.1007-0.1408-0.2805 ( 4631 PWs) bands (ev): -13.5495 -13.5495 -13.5461 -13.5461 -11.0047 -11.0047 -10.9904 -10.9904 -10.9764 -10.9764 -8.2085 -8.2085 -7.5410 -7.5410 -2.9971 -2.9971 1.4365 1.4365 1.8374 1.8374 2.5481 2.5481 2.8241 2.8241 3.3875 3.3875 3.8169 3.8169 6.0523 6.0523 7.2950 7.2950 7.7865 7.7865 10.6186 10.6186 k = 0.1079-0.1508-0.3005 ( 4625 PWs) bands (ev): -13.5496 -13.5496 -13.5461 -13.5461 -11.0056 -11.0056 -10.9906 -10.9906 -10.9761 -10.9761 -8.1898 -8.1898 -7.5332 -7.5332 -3.0099 -3.0099 1.3827 1.3827 1.7823 1.7823 2.5038 2.5038 2.7932 2.7932 3.3809 3.3809 3.8383 3.8383 6.0980 6.0980 7.3193 7.3193 7.8291 7.8291 10.5742 10.5742 k = 0.1151-0.1609-0.3205 ( 4627 PWs) bands (ev): -13.5496 -13.5496 -13.5461 -13.5461 -11.0067 -11.0067 -10.9908 -10.9908 -10.9758 -10.9758 -8.1701 -8.1701 -7.5253 -7.5253 -3.0238 -3.0238 1.3314 1.3314 1.7266 1.7266 2.4582 2.4582 2.7615 2.7615 3.3739 3.3739 3.8561 3.8561 6.1441 6.1441 7.3446 7.3446 7.8733 7.8733 10.5337 10.5337 k = 0.1223-0.1709-0.3406 ( 4627 PWs) bands (ev): -13.5497 -13.5497 -13.5461 -13.5461 -11.0077 -11.0077 -10.9910 -10.9910 -10.9754 -10.9754 -8.1494 -8.1494 -7.5173 -7.5173 -3.0388 -3.0388 1.2828 1.2828 1.6710 1.6710 2.4114 2.4114 2.7286 2.7286 3.3666 3.3666 3.8707 3.8707 6.1905 6.1905 7.3713 7.3713 7.9179 7.9179 10.4976 10.4976 k = 0.1294-0.1810-0.3606 ( 4625 PWs) bands (ev): -13.5498 -13.5498 -13.5461 -13.5461 -11.0088 -11.0088 -10.9912 -10.9912 -10.9751 -10.9751 -8.1279 -8.1279 -7.5093 -7.5093 -3.0548 -3.0548 1.2370 1.2370 1.6160 1.6160 2.3635 2.3635 2.6945 2.6945 3.3591 3.3591 3.8824 3.8824 6.2371 6.2371 7.3992 7.3992 7.9620 7.9620 10.4662 10.4662 k = 0.1366-0.1910-0.3806 ( 4623 PWs) bands (ev): -13.5499 -13.5499 -13.5461 -13.5461 -11.0099 -11.0099 -10.9914 -10.9914 -10.9747 -10.9747 -8.1056 -8.1056 -7.5014 -7.5014 -3.0718 -3.0718 1.1943 1.1943 1.5622 1.5622 2.3146 2.3146 2.6592 2.6592 3.3512 3.3512 3.8915 3.8915 6.2836 6.2836 7.4285 7.4285 8.0049 8.0049 10.4398 10.4398 k = 0.1438-0.2011-0.4007 ( 4621 PWs) bands (ev): -13.5500 -13.5500 -13.5461 -13.5461 -11.0110 -11.0110 -10.9916 -10.9916 -10.9743 -10.9743 -8.0826 -8.0826 -7.4937 -7.4937 -3.0897 -3.0897 1.1547 1.1547 1.5103 1.5103 2.2646 2.2646 2.6227 2.6227 3.3430 3.3430 3.8984 3.8984 6.3300 6.3300 7.4589 7.4589 8.0459 8.0459 10.4188 10.4188 k = 0.1510-0.2111-0.4207 ( 4623 PWs) bands (ev): -13.5501 -13.5501 -13.5461 -13.5461 -11.0121 -11.0121 -10.9918 -10.9918 -10.9740 -10.9740 -8.0589 -8.0589 -7.4862 -7.4862 -3.1086 -3.1086 1.1181 1.1181 1.4606 1.4606 2.2138 2.2138 2.5852 2.5852 3.3344 3.3344 3.9034 3.9034 6.3758 6.3758 7.4903 7.4903 8.0847 8.0847 10.4031 10.4031 k = 0.1582-0.2212-0.4407 ( 4613 PWs) bands (ev): -13.5502 -13.5502 -13.5461 -13.5461 -11.0132 -11.0132 -10.9920 -10.9920 -10.9736 -10.9736 -8.0346 -8.0346 -7.4791 -7.4791 -3.1282 -3.1282 1.0845 1.0845 1.4136 1.4136 2.1622 2.1622 2.5470 2.5470 3.3253 3.3253 3.9068 3.9068 6.4211 6.4211 7.5224 7.5224 8.1212 8.1212 10.3930 10.3930 k = 0.1654-0.2312-0.4608 ( 4619 PWs) bands (ev): -13.5504 -13.5504 -13.5461 -13.5461 -11.0142 -11.0142 -10.9923 -10.9923 -10.9732 -10.9732 -8.0099 -8.0099 -7.4723 -7.4723 -3.1485 -3.1485 1.0538 1.0538 1.3696 1.3696 2.1100 2.1100 2.5084 2.5084 3.3155 3.3155 3.9088 3.9088 6.4654 6.4654 7.5550 7.5550 8.1553 8.1553 10.3883 10.3883 k = 0.1726-0.2413-0.4808 ( 4619 PWs) bands (ev): -13.5505 -13.5505 -13.5461 -13.5461 -11.0152 -11.0152 -10.9926 -10.9926 -10.9729 -10.9729 -7.9848 -7.9848 -7.4660 -7.4660 -3.1694 -3.1694 1.0260 1.0260 1.3290 1.3290 2.0574 2.0574 2.4698 2.4698 3.3050 3.3050 3.9096 3.9096 6.5087 6.5087 7.5878 7.5878 8.1871 8.1871 10.3892 10.3892 k = 0.1798-0.2513-0.5008 ( 4615 PWs) bands (ev): -13.5506 -13.5506 -13.5461 -13.5461 -11.0161 -11.0161 -10.9929 -10.9929 -10.9725 -10.9725 -7.9594 -7.9594 -7.4603 -7.4603 -3.1908 -3.1908 1.0007 1.0007 1.2919 1.2919 2.0044 2.0044 2.4315 2.4315 3.2936 3.2936 3.9093 3.9093 6.5507 6.5507 7.6204 7.6204 8.2167 8.2167 10.3955 10.3955 k = 0.1870-0.2614-0.5209 ( 4617 PWs) bands (ev): -13.5507 -13.5507 -13.5461 -13.5461 -11.0170 -11.0170 -10.9933 -10.9933 -10.9722 -10.9722 -7.9338 -7.9338 -7.4551 -7.4551 -3.2124 -3.2124 0.9780 0.9780 1.2585 1.2585 1.9513 1.9513 2.3941 2.3941 3.2812 3.2812 3.9081 3.9081 6.5913 6.5913 7.6526 7.6526 8.2444 8.2444 10.4071 10.4071 k = 0.1942-0.2714-0.5409 ( 4613 PWs) bands (ev): -13.5507 -13.5507 -13.5461 -13.5461 -11.0177 -11.0177 -10.9937 -10.9937 -10.9719 -10.9719 -7.9081 -7.9081 -7.4506 -7.4506 -3.2343 -3.2343 0.9577 0.9577 1.2289 1.2289 1.8982 1.8982 2.3580 2.3580 3.2677 3.2677 3.9061 3.9061 6.6304 6.6304 7.6841 7.6841 8.2703 8.2703 10.4237 10.4237 k = 0.2014-0.2815-0.5609 ( 4615 PWs) bands (ev): -13.5508 -13.5508 -13.5461 -13.5461 -11.0184 -11.0184 -10.9942 -10.9942 -10.9716 -10.9716 -7.8824 -7.8824 -7.4467 -7.4467 -3.2561 -3.2561 0.9396 0.9396 1.2030 1.2030 1.8453 1.8453 2.3237 2.3237 3.2530 3.2530 3.9032 3.9032 6.6678 6.6678 7.7146 7.7146 8.2948 8.2948 10.4453 10.4453 k = 0.2085-0.2916-0.5810 ( 4603 PWs) bands (ev): -13.5509 -13.5509 -13.5462 -13.5462 -11.0190 -11.0190 -10.9947 -10.9947 -10.9713 -10.9713 -7.8569 -7.8569 -7.4437 -7.4437 -3.2778 -3.2778 0.9236 0.9236 1.1807 1.1807 1.7928 1.7928 2.2918 2.2918 3.2371 3.2371 3.8996 3.8996 6.7034 6.7034 7.7439 7.7439 8.3179 8.3179 10.4714 10.4714 k = 0.2157-0.3016-0.6010 ( 4603 PWs) bands (ev): -13.5509 -13.5509 -13.5462 -13.5462 -11.0194 -11.0194 -10.9953 -10.9953 -10.9710 -10.9710 -7.8315 -7.8315 -7.4414 -7.4414 -3.2992 -3.2992 0.9099 0.9099 1.1617 1.1617 1.7406 1.7406 2.2629 2.2629 3.2199 3.2199 3.8953 3.8953 6.7371 6.7371 7.7719 7.7719 8.3399 8.3399 10.5019 10.5019 k = 0.2229-0.3117-0.6210 ( 4599 PWs) bands (ev): -13.5509 -13.5509 -13.5463 -13.5463 -11.0198 -11.0198 -10.9959 -10.9959 -10.9707 -10.9707 -7.8064 -7.8064 -7.4399 -7.4399 -3.3201 -3.3201 0.8982 0.8982 1.1459 1.1459 1.6889 1.6889 2.2375 2.2375 3.2013 3.2013 3.8902 3.8902 6.7687 6.7687 7.7983 7.7983 8.3609 8.3609 10.5364 10.5364 k = 0.2301-0.3217-0.6411 ( 4605 PWs) bands (ev): -13.5510 -13.5510 -13.5463 -13.5463 -11.0201 -11.0201 -10.9966 -10.9966 -10.9705 -10.9705 -7.7818 -7.7818 -7.4393 -7.4393 -3.3404 -3.3404 0.8886 0.8886 1.1329 1.1329 1.6378 1.6378 2.2161 2.2161 3.1815 3.1815 3.8842 3.8842 6.7982 6.7982 7.8230 7.8230 8.3809 8.3809 10.5745 10.5745 k = 0.2373-0.3318-0.6611 ( 4599 PWs) bands (ev): -13.5509 -13.5509 -13.5464 -13.5464 -11.0202 -11.0202 -10.9973 -10.9973 -10.9703 -10.9703 -7.7577 -7.7577 -7.4396 -7.4396 -3.3599 -3.3599 0.8811 0.8811 1.1226 1.1226 1.5874 1.5874 2.1992 2.1992 3.1605 3.1605 3.8775 3.8775 6.8254 6.8254 7.8459 7.8459 8.3999 8.3999 10.6157 10.6157 k = 0.2445-0.3418-0.6811 ( 4597 PWs) bands (ev): -13.5509 -13.5509 -13.5465 -13.5465 -11.0203 -11.0203 -10.9981 -10.9981 -10.9701 -10.9701 -7.7342 -7.7342 -7.4408 -7.4408 -3.3785 -3.3785 0.8754 0.8754 1.1148 1.1148 1.5376 1.5376 2.1873 2.1873 3.1383 3.1383 3.8699 3.8699 6.8503 6.8503 7.8670 7.8670 8.4179 8.4179 10.6596 10.6596 k = 0.2517-0.3519-0.7012 ( 4601 PWs) bands (ev): -13.5509 -13.5509 -13.5466 -13.5466 -11.0202 -11.0202 -10.9989 -10.9989 -10.9699 -10.9699 -7.7114 -7.7114 -7.4428 -7.4428 -3.3962 -3.3962 0.8715 0.8715 1.1095 1.1095 1.4885 1.4885 2.1806 2.1806 3.1151 3.1151 3.8614 3.8614 6.8728 6.8728 7.8862 7.8862 8.4347 8.4347 10.7054 10.7054 k = 0.2589-0.3619-0.7212 ( 4599 PWs) bands (ev): -13.5508 -13.5508 -13.5467 -13.5467 -11.0200 -11.0200 -10.9998 -10.9998 -10.9698 -10.9698 -7.6893 -7.6893 -7.4457 -7.4457 -3.4127 -3.4127 0.8692 0.8692 1.1066 1.1066 1.4403 1.4403 2.1793 2.1793 3.0908 3.0908 3.8519 3.8519 6.8928 6.8928 7.9035 7.9035 8.4504 8.4504 10.7522 10.7522 k = 0.2661-0.3720-0.7412 ( 4605 PWs) bands (ev): -13.5507 -13.5507 -13.5469 -13.5469 -11.0197 -11.0197 -11.0007 -11.0007 -10.9697 -10.9697 -7.6682 -7.6682 -7.4495 -7.4495 -3.4280 -3.4280 0.8680 0.8680 1.1063 1.1063 1.3932 1.3932 2.1836 2.1836 3.0658 3.0658 3.8414 3.8414 6.9102 6.9102 7.9188 7.9188 8.4646 8.4646 10.7990 10.7990 k = 0.2733-0.3820-0.7613 ( 4601 PWs) bands (ev): -13.5506 -13.5506 -13.5470 -13.5470 -11.0192 -11.0192 -11.0016 -11.0016 -10.9695 -10.9695 -7.6479 -7.6479 -7.4542 -7.4542 -3.4420 -3.4420 0.8677 0.8677 1.1085 1.1085 1.3476 1.3476 2.1932 2.1932 3.0401 3.0401 3.8298 3.8298 6.9251 6.9251 7.9321 7.9321 8.4773 8.4773 10.8447 10.8447 k = 0.2805-0.3921-0.7813 ( 4603 PWs) bands (ev): -13.5505 -13.5505 -13.5472 -13.5472 -11.0187 -11.0187 -11.0026 -11.0026 -10.9695 -10.9695 -7.6287 -7.6287 -7.4597 -7.4597 -3.4546 -3.4546 0.8680 0.8680 1.1126 1.1126 1.3045 1.3045 2.2081 2.2081 3.0139 3.0139 3.8170 3.8170 6.9374 6.9374 7.9433 7.9433 8.4883 8.4883 10.8882 10.8883 k = 0.2876-0.4021-0.8013 ( 4603 PWs) bands (ev): -13.5504 -13.5504 -13.5473 -13.5473 -11.0181 -11.0181 -11.0037 -11.0037 -10.9694 -10.9694 -7.6105 -7.6105 -7.4659 -7.4659 -3.4659 -3.4659 0.8688 0.8688 1.1169 1.1169 1.2660 1.2660 2.2279 2.2279 2.9874 2.9874 3.8031 3.8031 6.9471 6.9471 7.9524 7.9524 8.4973 8.4973 10.9287 10.9287 k = 0.2948-0.4122-0.8214 ( 4599 PWs) bands (ev): -13.5503 -13.5503 -13.5475 -13.5475 -11.0174 -11.0174 -11.0047 -11.0047 -10.9693 -10.9693 -7.5934 -7.5934 -7.4729 -7.4729 -3.4758 -3.4758 0.8699 0.8699 1.1163 1.1163 1.2376 1.2376 2.2523 2.2523 2.9609 2.9609 3.7880 3.7880 6.9544 6.9544 7.9593 7.9593 8.5041 8.5041 10.9645 10.9645 k = 0.3020-0.4223-0.8414 ( 4608 PWs) bands (ev): -13.5501 -13.5501 -13.5476 -13.5476 -11.0166 -11.0166 -11.0058 -11.0058 -10.9693 -10.9693 -7.5775 -7.5775 -7.4806 -7.4806 -3.4842 -3.4842 0.8714 0.8714 1.1025 1.1025 1.2274 1.2274 2.2809 2.2809 2.9345 2.9345 3.7716 3.7716 6.9592 6.9592 7.9637 7.9637 8.5085 8.5085 10.9920 10.9920 k = 0.3092-0.4323-0.8614 ( 4600 PWs) bands (ev): -13.5500 -13.5500 -13.5478 -13.5478 -11.0157 -11.0157 -11.0068 -11.0068 -10.9693 -10.9693 -7.5626 -7.5626 -7.4889 -7.4889 -3.4913 -3.4913 0.8735 0.8735 1.0748 1.0748 1.2367 1.2367 2.3131 2.3131 2.9084 2.9084 3.7538 3.7538 6.9617 6.9617 7.9656 7.9656 8.5105 8.5105 11.0040 11.0040 k = 0.3164-0.4424-0.8815 ( 4598 PWs) bands (ev): -13.5498 -13.5498 -13.5479 -13.5479 -11.0149 -11.0149 -11.0078 -11.0078 -10.9692 -10.9692 -7.5490 -7.5490 -7.4977 -7.4977 -3.4971 -3.4971 0.8760 0.8760 1.0401 1.0401 1.2583 1.2583 2.3485 2.3485 2.8830 2.8830 3.7348 3.7348 6.9620 6.9620 7.9648 7.9648 8.5097 8.5097 10.9907 10.9907 k = 0.3236-0.4524-0.9015 ( 4590 PWs) bands (ev): -13.5497 -13.5497 -13.5480 -13.5480 -11.0141 -11.0141 -11.0087 -11.0087 -10.9692 -10.9692 -7.5366 -7.5366 -7.5070 -7.5070 -3.5016 -3.5016 0.8788 0.8788 1.0039 1.0039 1.2872 1.2872 2.3865 2.3865 2.8586 2.8586 3.7144 3.7144 6.9601 6.9601 7.9610 7.9610 8.5063 8.5063 10.9468 10.9468 k = 0.3308-0.4625-0.9215 ( 4588 PWs) bands (ev): -13.5497 -13.5497 -13.5481 -13.5481 -11.0136 -11.0136 -11.0092 -11.0092 -10.9692 -10.9692 -7.5261 -7.5261 -7.5159 -7.5159 -3.5048 -3.5048 0.8801 0.8801 0.9702 0.9702 1.3212 1.3212 2.4265 2.4265 2.8354 2.8354 3.6926 3.6926 6.9562 6.9562 7.9542 7.9542 8.5000 8.5000 10.8755 10.8755 k = 0.3380-0.4725-0.9416 ( 4590 PWs) bands (ev): -13.5497 -13.5497 -13.5481 -13.5481 -11.0137 -11.0137 -11.0091 -11.0091 -10.9692 -10.9692 -7.5284 -7.5284 -7.5135 -7.5135 -3.5070 -3.5070 0.8745 0.8745 0.9458 0.9458 1.3590 1.3590 2.4679 2.4679 2.8139 2.8139 3.6695 3.6695 6.9504 6.9504 7.9442 7.9442 8.4912 8.4912 10.7830 10.7830 k = 0.3452-0.4826-0.9616 ( 4602 PWs) bands (ev): -13.5498 -13.5498 -13.5480 -13.5480 -11.0144 -11.0144 -11.0084 -11.0084 -10.9692 -10.9692 -7.5384 -7.5384 -7.5047 -7.5047 -3.5080 -3.5080 0.8546 0.8546 0.9387 0.9387 1.3996 1.3996 2.5099 2.5099 2.7948 2.7948 3.6451 3.6451 6.9426 6.9426 7.9307 7.9307 8.4799 8.4799 10.6755 10.6755 k = 0.6548-0.3222-0.8626 ( 4602 PWs) bands (ev): -13.5498 -13.5498 -13.5480 -13.5480 -11.0144 -11.0144 -11.0084 -11.0084 -10.9692 -10.9692 -7.5384 -7.5384 -7.5047 -7.5047 -3.5080 -3.5080 0.8546 0.8546 0.9387 0.9387 1.3996 1.3996 2.5099 2.5099 2.7948 2.7948 3.6451 3.6451 6.9426 6.9426 7.9307 7.9307 8.4799 8.4799 10.6755 10.6755 k = 0.6478-0.3002-0.8626 ( 4612 PWs) bands (ev): -13.5499 -13.5499 -13.5479 -13.5479 -11.0153 -11.0153 -11.0074 -11.0074 -10.9692 -10.9692 -7.5488 -7.5488 -7.4967 -7.4967 -3.5082 -3.5082 0.8252 0.8252 0.9451 0.9451 1.4415 1.4415 2.5505 2.5505 2.7791 2.7791 3.6201 3.6201 6.9332 6.9332 7.9141 7.9141 8.4668 8.4668 10.5609 10.5609 k = 0.6407-0.2783-0.8626 ( 4610 PWs) bands (ev): -13.5501 -13.5501 -13.5477 -13.5477 -11.0164 -11.0164 -11.0062 -11.0062 -10.9692 -10.9692 -7.5594 -7.5594 -7.4896 -7.4896 -3.5075 -3.5075 0.7926 0.7926 0.9583 0.9583 1.4848 1.4848 2.5887 2.5887 2.7680 2.7680 3.5939 3.5939 6.9219 6.9219 7.8942 7.8942 8.4520 8.4520 10.4412 10.4412 k = 0.6337-0.2564-0.8626 ( 4608 PWs) bands (ev): -13.5503 -13.5503 -13.5475 -13.5475 -11.0175 -11.0175 -11.0049 -11.0049 -10.9692 -10.9692 -7.5701 -7.5701 -7.4834 -7.4834 -3.5061 -3.5061 0.7596 0.7596 0.9757 0.9757 1.5291 1.5291 2.6215 2.6215 2.7645 2.7645 3.5668 3.5668 6.9087 6.9087 7.8710 7.8710 8.4362 8.4362 10.3193 10.3193 k = 0.6267-0.2344-0.8626 ( 4608 PWs) bands (ev): -13.5505 -13.5505 -13.5473 -13.5473 -11.0186 -11.0186 -11.0036 -11.0036 -10.9692 -10.9692 -7.5808 -7.5808 -7.4780 -7.4780 -3.5042 -3.5042 0.7271 0.7271 0.9967 0.9967 1.5737 1.5737 2.6441 2.6441 2.7730 2.7730 3.5390 3.5390 6.8933 6.8933 7.8448 7.8448 8.4198 8.4198 10.1977 10.1977 k = 0.6196-0.2125-0.8626 ( 4604 PWs) bands (ev): -13.5507 -13.5507 -13.5470 -13.5470 -11.0198 -11.0198 -11.0023 -11.0023 -10.9692 -10.9692 -7.5914 -7.5914 -7.4734 -7.4734 -3.5017 -3.5017 0.6957 0.6957 1.0206 1.0206 1.6181 1.6181 2.6545 2.6545 2.7952 2.7952 3.5109 3.5109 6.8754 6.8754 7.8160 7.8160 8.4033 8.4033 10.0781 10.0781 k = 0.6126-0.1905-0.8626 ( 4600 PWs) bands (ev): -13.5509 -13.5509 -13.5468 -13.5468 -11.0209 -11.0209 -11.0011 -11.0011 -10.9691 -10.9691 -7.6019 -7.6019 -7.4694 -7.4694 -3.4989 -3.4989 0.6656 0.6656 1.0472 1.0472 1.6618 1.6618 2.6562 2.6562 2.8270 2.8270 3.4827 3.4827 6.8549 6.8549 7.7853 7.7853 8.3873 8.3873 9.9618 9.9618 k = 0.6056-0.1686-0.8626 ( 4596 PWs) bands (ev): -13.5511 -13.5511 -13.5466 -13.5466 -11.0219 -11.0219 -10.9998 -10.9998 -10.9691 -10.9691 -7.6121 -7.6121 -7.4661 -7.4661 -3.4958 -3.4958 0.6369 0.6369 1.0763 1.0763 1.7043 1.7043 2.6540 2.6540 2.8632 2.8632 3.4552 3.4552 6.8313 6.8313 7.7535 7.7535 8.3722 8.3722 9.8499 9.8499 k = 0.5985-0.1467-0.8626 ( 4598 PWs) bands (ev): -13.5513 -13.5513 -13.5463 -13.5463 -11.0230 -11.0230 -10.9986 -10.9986 -10.9690 -10.9690 -7.6220 -7.6220 -7.4634 -7.4634 -3.4924 -3.4924 0.6097 0.6097 1.1077 1.1077 1.7453 1.7453 2.6502 2.6502 2.9004 2.9004 3.4291 3.4291 6.8042 6.8042 7.7216 7.7216 8.3584 8.3584 9.7432 9.7432 k = 0.5915-0.1247-0.8626 ( 4592 PWs) bands (ev): -13.5516 -13.5516 -13.5461 -13.5461 -11.0240 -11.0240 -10.9974 -10.9974 -10.9690 -10.9690 -7.6316 -7.6316 -7.4612 -7.4612 -3.4890 -3.4890 0.5841 0.5841 1.1408 1.1408 1.7845 1.7845 2.6454 2.6454 2.9367 2.9367 3.4054 3.4054 6.7736 6.7736 7.6906 7.6906 8.3461 8.3461 9.6423 9.6423 k = 0.5844-0.1028-0.8626 ( 4586 PWs) bands (ev): -13.5518 -13.5518 -13.5459 -13.5459 -11.0249 -11.0249 -10.9963 -10.9963 -10.9689 -10.9689 -7.6407 -7.6407 -7.4595 -7.4595 -3.4855 -3.4855 0.5602 0.5602 1.1753 1.1753 1.8219 1.8219 2.6394 2.6394 2.9708 2.9708 3.3854 3.3854 6.7393 6.7393 7.6615 7.6615 8.3354 8.3354 9.5477 9.5477 k = 0.5774-0.0809-0.8626 ( 4586 PWs) bands (ev): -13.5519 -13.5519 -13.5457 -13.5457 -11.0258 -11.0258 -10.9952 -10.9952 -10.9688 -10.9688 -7.6493 -7.6493 -7.4581 -7.4581 -3.4821 -3.4821 0.5381 0.5381 1.2108 1.2108 1.8576 1.8576 2.6315 2.6315 3.0015 3.0015 3.3706 3.3706 6.7015 6.7015 7.6352 7.6352 8.3265 8.3265 9.4597 9.4597 k = 0.5704-0.0589-0.8626 ( 4582 PWs) bands (ev): -13.5521 -13.5521 -13.5455 -13.5455 -11.0266 -11.0266 -10.9942 -10.9942 -10.9687 -10.9687 -7.6574 -7.6574 -7.4571 -7.4571 -3.4788 -3.4788 0.5177 0.5177 1.2465 1.2465 1.8919 1.8919 2.6205 2.6205 3.0278 3.0278 3.3623 3.3623 6.6606 6.6606 7.6121 7.6121 8.3193 8.3193 9.3787 9.3787 k = 0.5633-0.0370-0.8626 ( 4584 PWs) bands (ev): -13.5523 -13.5523 -13.5453 -13.5453 -11.0274 -11.0274 -10.9933 -10.9933 -10.9685 -10.9685 -7.6649 -7.6649 -7.4563 -7.4563 -3.4756 -3.4756 0.4992 0.4992 1.2820 1.2820 1.9253 1.9253 2.6056 2.6056 3.0490 3.0490 3.3615 3.3615 6.6175 6.6175 7.5925 7.5925 8.3138 8.3138 9.3049 9.3049 k = 0.5563-0.0151-0.8626 ( 4578 PWs) bands (ev): -13.5524 -13.5524 -13.5452 -13.5452 -11.0281 -11.0281 -10.9925 -10.9925 -10.9684 -10.9684 -7.6717 -7.6717 -7.4558 -7.4558 -3.4726 -3.4726 0.4825 0.4825 1.3163 1.3163 1.9585 1.9585 2.5858 2.5858 3.0652 3.0652 3.3681 3.3681 6.5733 6.5733 7.5766 7.5766 8.3098 8.3098 9.2384 9.2384 k = 0.5493 0.0069-0.8626 ( 4578 PWs) bands (ev): -13.5526 -13.5526 -13.5450 -13.5450 -11.0288 -11.0288 -10.9918 -10.9918 -10.9683 -10.9683 -7.6778 -7.6778 -7.4554 -7.4554 -3.4700 -3.4700 0.4677 0.4677 1.3488 1.3488 1.9921 1.9921 2.5607 2.5607 3.0770 3.0770 3.3810 3.3810 6.5292 6.5292 7.5639 7.5639 8.3071 8.3071 9.1794 9.1794 k = 0.5422 0.0288-0.8626 ( 4582 PWs) bands (ev): -13.5527 -13.5527 -13.5449 -13.5449 -11.0293 -11.0293 -10.9912 -10.9912 -10.9682 -10.9682 -7.6832 -7.6832 -7.4552 -7.4552 -3.4676 -3.4676 0.4549 0.4549 1.3786 1.3786 2.0267 2.0267 2.5304 2.5304 3.0858 3.0858 3.3979 3.3979 6.4869 6.4869 7.5543 7.5543 8.3057 8.3057 9.1281 9.1281 k = 0.5352 0.0507-0.8626 ( 4578 PWs) bands (ev): -13.5528 -13.5528 -13.5448 -13.5448 -11.0298 -11.0298 -10.9907 -10.9907 -10.9681 -10.9681 -7.6879 -7.6879 -7.4551 -7.4551 -3.4655 -3.4655 0.4439 0.4439 1.4050 1.4050 2.0630 2.0630 2.4951 2.4951 3.0924 3.0924 3.4167 3.4167 6.4477 6.4477 7.5471 7.5471 8.3051 8.3051 9.0845 9.0845 k = 0.5281 0.0727-0.8626 ( 4584 PWs) bands (ev): -13.5529 -13.5529 -13.5447 -13.5447 -11.0302 -11.0302 -10.9902 -10.9902 -10.9679 -10.9679 -7.6917 -7.6917 -7.4550 -7.4550 -3.4637 -3.4637 0.4350 0.4350 1.4275 1.4275 2.1014 2.1014 2.4557 2.4557 3.0975 3.0975 3.4351 3.4351 6.4131 6.4131 7.5420 7.5420 8.3052 8.3052 9.0486 9.0486 k = 0.5211 0.0946-0.8626 ( 4588 PWs) bands (ev): -13.5529 -13.5529 -13.5446 -13.5446 -11.0305 -11.0305 -10.9899 -10.9899 -10.9679 -10.9679 -7.6947 -7.6947 -7.4550 -7.4550 -3.4624 -3.4624 0.4280 0.4280 1.4454 1.4454 2.1421 2.1421 2.4130 2.4130 3.1015 3.1015 3.4514 3.4514 6.3846 6.3846 7.5386 7.5386 8.3056 8.3056 9.0207 9.0207 k = 0.5141 0.1165-0.8626 ( 4588 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0307 -11.0307 -10.9897 -10.9897 -10.9678 -10.9678 -7.6968 -7.6968 -7.4550 -7.4550 -3.4614 -3.4614 0.4230 0.4230 1.4584 1.4584 2.1849 2.1849 2.3681 2.3681 3.1044 3.1044 3.4640 3.4640 6.3634 6.3634 7.5364 7.5364 8.3061 8.3061 9.0007 9.0007 k = 0.5070 0.1385-0.8626 ( 4592 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6981 -7.6981 -7.4550 -7.4550 -3.4608 -3.4608 0.4200 0.4200 1.4663 1.4663 2.2294 2.2294 2.3221 2.3221 3.1062 3.1062 3.4720 3.4720 6.3502 6.3502 7.5352 7.5352 8.3065 8.3065 8.9886 8.9886 k = 0.5000 0.1604-0.8626 ( 4578 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0309 -11.0309 -10.9895 -10.9895 -10.9677 -10.9677 -7.6986 -7.6986 -7.4550 -7.4550 -3.4606 -3.4606 0.4190 0.4190 1.4689 1.4689 2.2720 2.2720 2.2789 2.2789 3.1068 3.1068 3.4747 3.4747 6.3458 6.3458 7.5348 7.5348 8.3066 8.3066 8.9846 8.9846 k = 0.5000 0.1604-0.8626 ( 4578 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0309 -11.0309 -10.9895 -10.9895 -10.9677 -10.9677 -7.6986 -7.6986 -7.4550 -7.4550 -3.4606 -3.4606 0.4190 0.4190 1.4689 1.4689 2.2720 2.2720 2.2789 2.2789 3.1068 3.1068 3.4747 3.4747 6.3458 6.3458 7.5348 7.5348 8.3066 8.3066 8.9846 8.9846 k = 0.5172 0.1659-0.8516 ( 4591 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0309 -11.0309 -10.9895 -10.9895 -10.9677 -10.9677 -7.6983 -7.6983 -7.4555 -7.4555 -3.4604 -3.4604 0.4204 0.4204 1.4688 1.4688 2.2528 2.2528 2.2977 2.2977 3.1070 3.1070 3.4714 3.4714 6.3484 6.3484 7.5370 7.5370 8.3053 8.3053 8.9865 8.9865 k = 0.5344 0.1715-0.8406 ( 4597 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0309 -11.0309 -10.9895 -10.9895 -10.9677 -10.9677 -7.6975 -7.6975 -7.4570 -7.4570 -3.4598 -3.4598 0.4248 0.4248 1.4685 1.4685 2.2307 2.2307 2.3186 2.3186 3.1077 3.1077 3.4615 3.4615 6.3562 6.3562 7.5435 7.5435 8.3013 8.3013 8.9920 8.9920 k = 0.5516 0.1770-0.8296 ( 4599 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6961 -7.6961 -7.4594 -7.4594 -3.4587 -3.4587 0.4319 0.4319 1.4681 1.4681 2.2091 2.2091 2.3379 2.3379 3.1091 3.1091 3.4454 3.4454 6.3687 6.3687 7.5543 7.5543 8.2949 8.2949 9.0012 9.0012 k = 0.5688 0.1825-0.8186 ( 4595 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6941 -7.6941 -7.4627 -7.4627 -3.4572 -3.4572 0.4417 0.4417 1.4675 1.4675 2.1885 2.1885 2.3549 2.3549 3.1113 3.1113 3.4237 3.4237 6.3854 6.3854 7.5693 7.5693 8.2865 8.2865 9.0139 9.0139 k = 0.5860 0.1880-0.8076 ( 4589 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6917 -7.6917 -7.4670 -7.4670 -3.4553 -3.4553 0.4542 0.4542 1.4667 1.4667 2.1693 2.1693 2.3688 2.3688 3.1147 3.1147 3.3971 3.3971 6.4055 6.4055 7.5885 7.5885 8.2767 8.2767 9.0302 9.0302 k = 0.6032 0.1935-0.7966 ( 4588 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0307 -11.0307 -10.9895 -10.9895 -10.9678 -10.9678 -7.6888 -7.6888 -7.4720 -7.4720 -3.4530 -3.4530 0.4692 0.4692 1.4658 1.4658 2.1516 2.1516 2.3789 2.3789 3.1196 3.1196 3.3666 3.3666 6.4281 6.4281 7.6117 7.6117 8.2660 8.2660 9.0499 9.0499 k = 0.6204 0.1990-0.7856 ( 4590 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0307 -11.0307 -10.9895 -10.9895 -10.9678 -10.9678 -7.6855 -7.6855 -7.4779 -7.4779 -3.4503 -3.4503 0.4864 0.4864 1.4649 1.4649 2.1357 2.1357 2.3845 2.3845 3.1262 3.1262 3.3333 3.3333 6.4523 6.4523 7.6386 7.6386 8.2551 8.2551 9.0730 9.0730 k = 0.6376 0.2046-0.7746 ( 4591 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0306 -11.0306 -10.9895 -10.9895 -10.9679 -10.9679 -7.6818 -7.6818 -7.4844 -7.4844 -3.4472 -3.4472 0.5057 0.5057 1.4640 1.4640 2.1217 2.1217 2.3852 2.3852 3.1342 3.1342 3.2986 3.2986 6.4770 6.4770 7.6689 7.6689 8.2449 8.2449 9.0993 9.0993 k = 0.6548 0.2101-0.7636 ( 4598 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0305 -11.0305 -10.9895 -10.9895 -10.9679 -10.9679 -7.6778 -7.6778 -7.4915 -7.4915 -3.4437 -3.4437 0.5268 0.5268 1.4633 1.4633 2.1095 2.1095 2.3805 2.3805 3.1423 3.1423 3.2649 3.2649 6.5015 6.5015 7.7022 7.7022 8.2360 8.2360 9.1286 9.1286 k = 0.6548 0.2101-0.7636 ( 4598 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0305 -11.0305 -10.9895 -10.9895 -10.9679 -10.9679 -7.6778 -7.6778 -7.4915 -7.4915 -3.4437 -3.4437 0.5268 0.5268 1.4633 1.4633 2.1095 2.1095 2.3805 2.3805 3.1423 3.1423 3.2649 3.2649 6.5015 6.5015 7.7022 7.7022 8.2360 8.2360 9.1286 9.1286 k = 0.6506 0.2087-0.7403 ( 4604 PWs) bands (ev): -13.5529 -13.5529 -13.5446 -13.5446 -11.0302 -11.0302 -10.9895 -10.9895 -10.9680 -10.9680 -7.6796 -7.6796 -7.4998 -7.4998 -3.4369 -3.4369 0.5474 0.5474 1.4779 1.4779 2.1314 2.1314 2.3708 2.3708 3.1289 3.1289 3.2572 3.2572 6.5092 6.5092 7.7104 7.7104 8.2358 8.2358 9.1240 9.1240 k = 0.6465 0.2074-0.7170 ( 4596 PWs) bands (ev): -13.5528 -13.5528 -13.5446 -13.5446 -11.0297 -11.0297 -10.9896 -10.9896 -10.9682 -10.9682 -7.6837 -7.6837 -7.5084 -7.5084 -3.4276 -3.4276 0.5718 0.5718 1.4929 1.4929 2.1546 2.1546 2.3631 2.3631 3.1161 3.1161 3.2518 3.2518 6.5159 6.5159 7.7185 7.7185 8.2363 8.2363 9.1239 9.1239 k = 0.6423 0.2061-0.6937 ( 4596 PWs) bands (ev): -13.5527 -13.5527 -13.5447 -13.5447 -11.0291 -11.0291 -10.9896 -10.9896 -10.9684 -10.9684 -7.6903 -7.6903 -7.5173 -7.5173 -3.4157 -3.4157 0.5999 0.5999 1.5082 1.5082 2.1780 2.1780 2.3583 2.3583 3.1042 3.1042 3.2488 3.2488 6.5216 6.5216 7.7264 7.7264 8.2373 8.2373 9.1281 9.1281 k = 0.6381 0.2047-0.6704 ( 4600 PWs) bands (ev): -13.5526 -13.5526 -13.5447 -13.5447 -11.0284 -11.0284 -10.9896 -10.9896 -10.9687 -10.9687 -7.6992 -7.6992 -7.5263 -7.5263 -3.4015 -3.4015 0.6318 0.6318 1.5238 1.5238 2.2004 2.2004 2.3572 2.3572 3.0932 3.0932 3.2482 3.2482 6.5262 6.5262 7.7341 7.7341 8.2387 8.2387 9.1368 9.1368 k = 0.6339 0.2034-0.6471 ( 4591 PWs) bands (ev): -13.5525 -13.5525 -13.5448 -13.5448 -11.0277 -11.0277 -10.9896 -10.9896 -10.9690 -10.9690 -7.7102 -7.7102 -7.5356 -7.5356 -3.3850 -3.3850 0.6673 0.6673 1.5396 1.5396 2.2201 2.2201 2.3612 2.3612 3.0836 3.0836 3.2502 3.2502 6.5295 6.5295 7.7412 7.7412 8.2402 8.2402 9.1500 9.1500 k = 0.6297 0.2020-0.6238 ( 4589 PWs) bands (ev): -13.5523 -13.5523 -13.5449 -13.5449 -11.0268 -11.0268 -10.9897 -10.9897 -10.9693 -10.9693 -7.7232 -7.7232 -7.5451 -7.5451 -3.3664 -3.3664 0.7064 0.7064 1.5555 1.5555 2.2357 2.2357 2.3716 2.3716 3.0755 3.0755 3.2547 3.2547 6.5315 6.5315 7.7478 7.7478 8.2416 8.2416 9.1676 9.1676 k = 0.6255 0.2007-0.6004 ( 4597 PWs) bands (ev): -13.5522 -13.5522 -13.5450 -13.5450 -11.0258 -11.0258 -10.9897 -10.9897 -10.9696 -10.9696 -7.7379 -7.7379 -7.5550 -7.5550 -3.3458 -3.3458 0.7488 0.7488 1.5716 1.5716 2.2465 2.2465 2.3884 2.3884 3.0692 3.0692 3.2619 3.2619 6.5318 6.5318 7.7535 7.7535 8.2424 8.2424 9.1897 9.1897 k = 0.6213 0.1993-0.5771 ( 4598 PWs) bands (ev): -13.5520 -13.5520 -13.5450 -13.5450 -11.0248 -11.0248 -10.9898 -10.9898 -10.9700 -10.9700 -7.7541 -7.7541 -7.5652 -7.5652 -3.3234 -3.3234 0.7945 0.7945 1.5878 1.5878 2.2535 2.2535 2.4103 2.4103 3.0650 3.0650 3.2718 3.2718 6.5304 6.5304 7.7583 7.7583 8.2424 8.2424 9.2162 9.2162 k = 0.6172 0.1980-0.5538 ( 4602 PWs) bands (ev): -13.5519 -13.5519 -13.5451 -13.5451 -11.0237 -11.0237 -10.9898 -10.9898 -10.9704 -10.9704 -7.7716 -7.7716 -7.5758 -7.5758 -3.2995 -3.2995 0.8433 0.8433 1.6039 1.6039 2.2583 2.2583 2.4357 2.4357 3.0629 3.0629 3.2845 3.2845 6.5270 6.5270 7.7619 7.7619 8.2410 8.2410 9.2471 9.2471 k = 0.6130 0.1967-0.5305 ( 4605 PWs) bands (ev): -13.5517 -13.5517 -13.5452 -13.5452 -11.0225 -11.0225 -10.9899 -10.9899 -10.9708 -10.9708 -7.7901 -7.7901 -7.5868 -7.5868 -3.2742 -3.2742 0.8949 0.8949 1.6201 1.6201 2.2622 2.2622 2.4628 2.4628 3.0630 3.0630 3.3002 3.3002 6.5215 6.5215 7.7641 7.7641 8.2378 8.2378 9.2823 9.2823 k = 0.6088 0.1953-0.5072 ( 4612 PWs) bands (ev): -13.5515 -13.5515 -13.5453 -13.5453 -11.0212 -11.0212 -10.9900 -10.9900 -10.9712 -10.9712 -7.8094 -7.8094 -7.5982 -7.5982 -3.2477 -3.2477 0.9492 0.9492 1.6362 1.6362 2.2661 2.2661 2.4908 2.4908 3.0653 3.0653 3.3189 3.3189 6.5135 6.5135 7.7646 7.7646 8.2320 8.2320 9.3217 9.3217 k = 0.6046 0.1940-0.4839 ( 4613 PWs) bands (ev): -13.5513 -13.5513 -13.5454 -13.5454 -11.0199 -11.0199 -10.9900 -10.9900 -10.9716 -10.9716 -7.8292 -7.8292 -7.6100 -7.6100 -3.2203 -3.2203 1.0057 1.0057 1.6523 1.6523 2.2705 2.2705 2.5189 2.5189 3.0694 3.0694 3.3408 3.3408 6.5029 6.5029 7.7632 7.7632 8.2233 8.2233 9.3652 9.3652 k = 0.6004 0.1926-0.4606 ( 4615 PWs) bands (ev): -13.5511 -13.5511 -13.5455 -13.5455 -11.0186 -11.0186 -10.9901 -10.9901 -10.9721 -10.9721 -7.8496 -7.8496 -7.6221 -7.6221 -3.1921 -3.1921 1.0642 1.0642 1.6685 1.6685 2.2759 2.2759 2.5469 2.5469 3.0753 3.0753 3.3659 3.3659 6.4895 6.4895 7.7595 7.7595 8.2110 8.2110 9.4127 9.4127 k = 0.5962 0.1913-0.4372 ( 4622 PWs) bands (ev): -13.5509 -13.5509 -13.5456 -13.5456 -11.0172 -11.0172 -10.9902 -10.9902 -10.9725 -10.9725 -7.8701 -7.8701 -7.6346 -7.6346 -3.1635 -3.1635 1.1240 1.1240 1.6848 1.6848 2.2825 2.2825 2.5750 2.5750 3.0824 3.0824 3.3941 3.3941 6.4731 6.4731 7.7533 7.7533 8.1946 8.1946 9.4640 9.4640 k = 0.5921 0.1899-0.4139 ( 4618 PWs) bands (ev): -13.5507 -13.5507 -13.5457 -13.5457 -11.0158 -11.0158 -10.9902 -10.9902 -10.9730 -10.9730 -7.8908 -7.8908 -7.6472 -7.6472 -3.1345 -3.1345 1.1847 1.1847 1.7016 1.7016 2.2904 2.2904 2.6031 2.6031 3.0904 3.0904 3.4252 3.4252 6.4536 6.4536 7.7441 7.7441 8.1740 8.1740 9.5189 9.5189 k = 0.5879 0.1886-0.3906 ( 4622 PWs) bands (ev): -13.5505 -13.5505 -13.5458 -13.5458 -11.0144 -11.0144 -10.9903 -10.9903 -10.9735 -10.9735 -7.9114 -7.9114 -7.6601 -7.6601 -3.1055 -3.1055 1.2452 1.2452 1.7194 1.7194 2.2999 2.2999 2.6315 2.6315 3.0990 3.0990 3.4590 3.4590 6.4306 6.4306 7.7316 7.7316 8.1490 8.1490 9.5773 9.5773 k = 0.5837 0.1873-0.3673 ( 4620 PWs) bands (ev): -13.5503 -13.5503 -13.5458 -13.5458 -11.0130 -11.0130 -10.9903 -10.9903 -10.9739 -10.9739 -7.9318 -7.9318 -7.6730 -7.6730 -3.0766 -3.0766 1.3045 1.3045 1.7389 1.7389 2.3109 2.3109 2.6605 2.6605 3.1079 3.1079 3.4952 3.4952 6.4042 6.4042 7.7151 7.7151 8.1201 8.1201 9.6389 9.6389 k = 0.5795 0.1859-0.3440 ( 4623 PWs) bands (ev): -13.5502 -13.5502 -13.5459 -13.5459 -11.0116 -11.0116 -10.9904 -10.9904 -10.9743 -10.9743 -7.9519 -7.9519 -7.6859 -7.6859 -3.0480 -3.0480 1.3611 1.3611 1.7613 1.7613 2.3235 2.3235 2.6903 2.6903 3.1169 3.1169 3.5332 3.5332 6.3742 6.3742 7.6943 7.6943 8.0877 8.0877 9.7035 9.7035 k = 0.5753 0.1846-0.3207 ( 4627 PWs) bands (ev): -13.5500 -13.5500 -13.5459 -13.5459 -11.0102 -11.0102 -10.9904 -10.9904 -10.9748 -10.9748 -7.9716 -7.9716 -7.6988 -7.6988 -3.0198 -3.0198 1.4131 1.4131 1.7881 1.7881 2.3376 2.3376 2.7212 2.7212 3.1258 3.1258 3.5726 3.5726 6.3406 6.3406 7.6686 7.6686 8.0529 8.0529 9.7708 9.7708 k = 0.5711 0.1832-0.2974 ( 4623 PWs) bands (ev): -13.5499 -13.5499 -13.5460 -13.5460 -11.0089 -11.0089 -10.9904 -10.9904 -10.9752 -10.9752 -7.9907 -7.9907 -7.7115 -7.7115 -2.9924 -2.9924 1.4587 1.4587 1.8209 1.8209 2.3533 2.3533 2.7532 2.7532 3.1344 3.1344 3.6128 3.6128 6.3032 6.3032 7.6374 7.6374 8.0171 8.0171 9.8404 9.8404 k = 0.5670 0.1819-0.2740 ( 4628 PWs) bands (ev): -13.5498 -13.5498 -13.5460 -13.5460 -11.0076 -11.0076 -10.9904 -10.9904 -10.9755 -10.9755 -8.0092 -8.0092 -7.7239 -7.7239 -2.9658 -2.9658 1.4964 1.4964 1.8608 1.8608 2.3703 2.3703 2.7863 2.7863 3.1429 3.1429 3.6533 3.6533 6.2622 6.2622 7.6005 7.6005 7.9815 7.9815 9.9116 9.9116 k = 0.5628 0.1806-0.2507 ( 4632 PWs) bands (ev): -13.5497 -13.5497 -13.5460 -13.5460 -11.0064 -11.0064 -10.9903 -10.9903 -10.9759 -10.9759 -8.0270 -8.0270 -7.7361 -7.7361 -2.9401 -2.9401 1.5256 1.5256 1.9078 1.9078 2.3885 2.3885 2.8205 2.8205 3.1513 3.1513 3.6936 3.6936 6.2175 6.2175 7.5579 7.5579 7.9474 7.9474 9.9836 9.9836 k = 0.5586 0.1792-0.2274 ( 4626 PWs) bands (ev): -13.5496 -13.5496 -13.5460 -13.5460 -11.0053 -11.0053 -10.9902 -10.9902 -10.9763 -10.9763 -8.0440 -8.0440 -7.7479 -7.7479 -2.9156 -2.9156 1.5471 1.5471 1.9611 1.9611 2.4078 2.4078 2.8554 2.8554 3.1599 3.1599 3.7334 3.7334 6.1692 6.1692 7.5104 7.5104 7.9158 7.9158 10.0547 10.0547 k = 0.5544 0.1779-0.2041 ( 4623 PWs) bands (ev): -13.5495 -13.5495 -13.5460 -13.5460 -11.0043 -11.0043 -10.9900 -10.9900 -10.9766 -10.9766 -8.0601 -8.0601 -7.7592 -7.7592 -2.8922 -2.8922 1.5623 1.5623 2.0189 2.0189 2.4278 2.4278 2.8905 2.8905 3.1690 3.1690 3.7720 3.7720 6.1176 6.1176 7.4589 7.4589 7.8870 7.8870 10.1224 10.1224 k = 0.5502 0.1765-0.1808 ( 4619 PWs) bands (ev): -13.5495 -13.5495 -13.5459 -13.5459 -11.0034 -11.0034 -10.9898 -10.9898 -10.9769 -10.9769 -8.0753 -8.0753 -7.7700 -7.7700 -2.8703 -2.8703 1.5725 1.5725 2.0793 2.0793 2.4483 2.4483 2.9248 2.9248 3.1794 3.1794 3.8093 3.8093 6.0628 6.0628 7.4050 7.4050 7.8613 7.8613 10.1826 10.1826 k = 0.5460 0.1752-0.1575 ( 4619 PWs) bands (ev): -13.5494 -13.5494 -13.5459 -13.5459 -11.0026 -11.0026 -10.9896 -10.9896 -10.9772 -10.9772 -8.0895 -8.0895 -7.7802 -7.7802 -2.8497 -2.8497 1.5791 1.5791 2.1405 2.1405 2.4689 2.4689 2.9570 2.9570 3.1920 3.1920 3.8448 3.8448 6.0054 6.0054 7.3502 7.3502 7.8386 7.8386 10.2300 10.2300 k = 0.5418 0.1738-0.1342 ( 4617 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0019 -11.0019 -10.9892 -10.9892 -10.9774 -10.9774 -8.1026 -8.1026 -7.7897 -7.7897 -2.8307 -2.8307 1.5830 1.5830 2.2012 2.2012 2.4894 2.4894 2.9857 2.9857 3.2080 3.2080 3.8785 3.8785 5.9459 5.9459 7.2961 7.2961 7.8188 7.8188 10.2605 10.2605 k = 0.5377 0.1725-0.1108 ( 4616 PWs) bands (ev): -13.5494 -13.5494 -13.5458 -13.5458 -11.0014 -11.0014 -10.9889 -10.9889 -10.9776 -10.9776 -8.1146 -8.1146 -7.7985 -7.7985 -2.8133 -2.8133 1.5851 1.5851 2.2602 2.2602 2.5093 2.5093 3.0091 3.0091 3.2285 3.2285 3.9101 3.9101 5.8851 5.8851 7.2440 7.2440 7.8016 7.8016 10.2741 10.2741 k = 0.5335 0.1712-0.0875 ( 4625 PWs) bands (ev): -13.5494 -13.5494 -13.5457 -13.5457 -11.0010 -11.0010 -10.9885 -10.9885 -10.9778 -10.9778 -8.1255 -8.1255 -7.8065 -7.8065 -2.7976 -2.7976 1.5858 1.5858 2.3163 2.3163 2.5283 2.5283 3.0264 3.0264 3.2537 3.2537 3.9396 3.9396 5.8238 5.8238 7.1952 7.1952 7.7869 7.7869 10.2749 10.2749 k = 0.5293 0.1698-0.0642 ( 4625 PWs) bands (ev): -13.5494 -13.5494 -13.5456 -13.5456 -11.0006 -11.0006 -10.9881 -10.9881 -10.9780 -10.9780 -8.1352 -8.1352 -7.8137 -7.8137 -2.7836 -2.7836 1.5858 1.5858 2.3687 2.3687 2.5461 2.5461 3.0377 3.0377 3.2827 3.2827 3.9667 3.9667 5.7634 5.7634 7.1506 7.1506 7.7745 7.7745 10.2677 10.2677 k = 0.5251 0.1685-0.0409 ( 4627 PWs) bands (ev): -13.5495 -13.5495 -13.5456 -13.5456 -11.0004 -11.0004 -10.9878 -10.9878 -10.9782 -10.9782 -8.1436 -8.1436 -7.8200 -7.8200 -2.7714 -2.7714 1.5851 1.5851 2.4166 2.4166 2.5623 2.5623 3.0439 3.0439 3.3137 3.3137 3.9915 3.9915 5.7054 5.7054 7.1109 7.1109 7.7643 7.7643 10.2562 10.2562 k = 0.5209 0.1671-0.0176 ( 4626 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0002 -11.0002 -10.9874 -10.9874 -10.9783 -10.9783 -8.1508 -8.1508 -7.8254 -7.8254 -2.7610 -2.7610 1.5843 1.5843 2.4591 2.4591 2.5764 2.5764 3.0464 3.0464 3.3444 3.3444 4.0137 4.0137 5.6513 5.6513 7.0767 7.0767 7.7561 7.7561 10.2431 10.2431 k = 0.5167 0.1658 0.0057 ( 4618 PWs) bands (ev): -13.5495 -13.5495 -13.5455 -13.5455 -11.0000 -11.0000 -10.9871 -10.9871 -10.9784 -10.9784 -8.1567 -8.1567 -7.8299 -7.8299 -2.7525 -2.7525 1.5833 1.5833 2.4957 2.4957 2.5882 2.5882 3.0464 3.0464 3.3728 3.3728 4.0330 4.0330 5.6032 5.6032 7.0483 7.0483 7.7497 7.7497 10.2303 10.2303 k = 0.5126 0.1644 0.0290 ( 4613 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9868 -10.9868 -10.9785 -10.9785 -8.1613 -8.1613 -7.8334 -7.8334 -2.7458 -2.7458 1.5824 1.5824 2.5255 2.5255 2.5974 2.5974 3.0451 3.0451 3.3968 3.3968 4.0489 4.0489 5.5629 5.5629 7.0261 7.0261 7.7449 7.7449 10.2190 10.2190 k = 0.5084 0.1631 0.0524 ( 4609 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9999 -10.9999 -10.9866 -10.9866 -10.9785 -10.9785 -8.1647 -8.1647 -7.8359 -7.8359 -2.7411 -2.7411 1.5817 1.5817 2.5478 2.5478 2.6038 2.6038 3.0433 3.0433 3.4151 3.4151 4.0609 4.0609 5.5325 5.5325 7.0101 7.0101 7.7416 7.7416 10.2103 10.2103 k = 0.5042 0.1618 0.0757 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1666 -8.1666 -7.8374 -7.8374 -2.7382 -2.7382 1.5813 1.5813 2.5618 2.5618 2.6073 2.6073 3.0419 3.0419 3.4266 3.4266 4.0684 4.0684 5.5135 5.5135 7.0005 7.0005 7.7396 7.7396 10.2048 10.2048 k = 0.5000 0.1604 0.0990 ( 4606 PWs) bands (ev): -13.5495 -13.5495 -13.5454 -13.5454 -10.9998 -10.9998 -10.9865 -10.9865 -10.9786 -10.9786 -8.1673 -8.1673 -7.8379 -7.8379 -2.7372 -2.7372 1.5811 1.5811 2.5667 2.5667 2.6084 2.6084 3.0414 3.0414 3.4305 3.4305 4.0710 4.0710 5.5070 5.5070 6.9973 6.9973 7.7390 7.7390 10.2030 10.2030 k = 0.5000-0.6990-0.4313 ( 4632 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6271 -7.6271 -7.5386 -7.5386 -3.4110 -3.4110 0.7013 0.7013 1.3868 1.3868 1.9456 1.9456 2.1494 2.1494 2.8096 2.8096 3.5285 3.5285 6.6094 6.6094 8.0707 8.0707 8.4623 8.4623 9.8974 9.8974 k = 0.5194-0.6890-0.4251 ( 4630 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6274 -7.6274 -7.5383 -7.5383 -3.4113 -3.4113 0.7006 0.7006 1.3861 1.3861 1.9482 1.9482 2.1495 2.1495 2.8122 2.8122 3.5263 3.5263 6.6096 6.6096 8.0693 8.0693 8.4587 8.4587 9.8907 9.8907 k = 0.5387-0.6790-0.4189 ( 4628 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6283 -7.6283 -7.5374 -7.5374 -3.4120 -3.4120 0.6984 0.6984 1.3844 1.3844 1.9556 1.9556 2.1499 2.1499 2.8200 2.8200 3.5196 3.5196 6.6104 6.6104 8.0650 8.0650 8.4482 8.4482 9.8710 9.8710 k = 0.5581-0.6689-0.4127 ( 4625 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6297 -7.6297 -7.5360 -7.5360 -3.4131 -3.4131 0.6948 0.6948 1.3821 1.3821 1.9668 1.9668 2.1514 2.1514 2.8326 2.8326 3.5087 3.5087 6.6116 6.6116 8.0579 8.0579 8.4315 8.4315 9.8395 9.8395 k = 0.5774-0.6589-0.4066 ( 4621 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0311 -11.0311 -10.9896 -10.9896 -10.9678 -10.9678 -7.6316 -7.6316 -7.5341 -7.5341 -3.4147 -3.4147 0.6895 0.6895 1.3799 1.3799 1.9800 1.9800 2.1551 2.1551 2.8498 2.8498 3.4937 3.4937 6.6128 6.6128 8.0479 8.0479 8.4094 8.4094 9.7978 9.7978 k = 0.5968-0.6489-0.4004 ( 4611 PWs) bands (ev): -13.5530 -13.5530 -13.5445 -13.5445 -11.0310 -11.0310 -10.9896 -10.9896 -10.9678 -10.9678 -7.6340 -7.6340 -7.5317 -7.5317 -3.4166 -3.4166 0.6825 0.6825 1.3786 1.3786 1.9933 1.9933 2.1626 2.1626 2.8710 2.8710 3.4749 3.4749 6.6138 6.6138 8.0351 8.0351 8.3833 8.3833 9.7479 9.7479 k = 0.6161-0.6389-0.3942 ( 4611 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0310 -11.0310 -10.9896 -10.9896 -10.9678 -10.9678 -7.6368 -7.6368 -7.5290 -7.5290 -3.4189 -3.4189 0.6738 0.6738 1.3789 1.3789 2.0048 2.0048 2.1751 2.1751 2.8959 2.8959 3.4525 3.4525 6.6140 6.6140 8.0192 8.0192 8.3548 8.3548 9.6919 9.6919 k = 0.6355-0.6288-0.3880 ( 4611 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0310 -11.0310 -10.9896 -10.9896 -10.9678 -10.9678 -7.6399 -7.6399 -7.5260 -7.5260 -3.4214 -3.4214 0.6633 0.6633 1.3811 1.3811 2.0135 2.0135 2.1931 2.1931 2.9240 2.9240 3.4270 3.4270 6.6132 6.6132 8.0000 8.0000 8.3256 8.3256 9.6317 9.6317 k = 0.6548-0.6188-0.3818 ( 4611 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0309 -11.0309 -10.9896 -10.9896 -10.9678 -10.9678 -7.6434 -7.6434 -7.5227 -7.5227 -3.4242 -3.4242 0.6512 0.6512 1.3856 1.3856 2.0198 2.0198 2.2159 2.2159 2.9547 2.9547 3.3989 3.3989 6.6107 6.6107 7.9773 7.9773 8.2978 8.2978 9.5690 9.5690 k = 0.6742-0.6088-0.3756 ( 4611 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0309 -11.0309 -10.9895 -10.9895 -10.9678 -10.9678 -7.6471 -7.6471 -7.5191 -7.5191 -3.4270 -3.4270 0.6376 0.6376 1.3922 1.3922 2.0247 2.0247 2.2419 2.2419 2.9875 2.9875 3.3688 3.3688 6.6062 6.6062 7.9508 7.9508 8.2730 8.2730 9.5055 9.5055 k = 0.6935-0.5988-0.3694 ( 4613 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0309 -11.0309 -10.9895 -10.9895 -10.9678 -10.9678 -7.6510 -7.6510 -7.5154 -7.5154 -3.4299 -3.4299 0.6228 0.6228 1.4008 1.4008 2.0296 2.0296 2.2693 2.2693 3.0219 3.0219 3.3374 3.3374 6.5993 6.5993 7.9204 7.9204 8.2527 8.2527 9.4425 9.4425 k = 0.7129-0.5887-0.3633 ( 4617 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6551 -7.6551 -7.5116 -7.5116 -3.4327 -3.4327 0.6071 0.6071 1.4108 1.4108 2.0357 2.0357 2.2965 2.2965 3.0573 3.0573 3.3056 3.3056 6.5897 6.5897 7.8868 7.8868 8.2377 8.2377 9.3811 9.3811 k = 0.7322-0.5787-0.3571 ( 4607 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0308 -11.0308 -10.9895 -10.9895 -10.9678 -10.9678 -7.6594 -7.6594 -7.5076 -7.5076 -3.4354 -3.4354 0.5908 0.5908 1.4218 1.4218 2.0438 2.0438 2.3219 2.3219 3.0927 3.0927 3.2748 3.2748 6.5772 6.5772 7.8506 7.8506 8.2282 8.2282 9.3223 9.3223 k = 0.7516-0.5687-0.3509 ( 4597 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0307 -11.0307 -10.9895 -10.9895 -10.9679 -10.9679 -7.6638 -7.6638 -7.5036 -7.5036 -3.4380 -3.4380 0.5744 0.5744 1.4330 1.4330 2.0549 2.0549 2.3442 2.3442 3.1263 3.1263 3.2475 3.2475 6.5619 6.5619 7.8130 7.8130 8.2239 8.2239 9.2671 9.2671 k = 0.7709-0.5587-0.3447 ( 4598 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0307 -11.0307 -10.9895 -10.9895 -10.9679 -10.9679 -7.6684 -7.6684 -7.4996 -7.4996 -3.4402 -3.4402 0.5580 0.5580 1.4440 1.4440 2.0694 2.0694 2.3621 2.3621 3.1519 3.1519 3.2303 3.2303 6.5439 6.5439 7.7750 7.7750 8.2243 8.2243 9.2160 9.2160 k = 0.7903-0.5486-0.3385 ( 4594 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0306 -11.0306 -10.9895 -10.9895 -10.9679 -10.9679 -7.6731 -7.6731 -7.4956 -7.4956 -3.4421 -3.4421 0.5420 0.5420 1.4543 1.4543 2.0876 2.0876 2.3745 2.3745 3.1554 3.1554 3.2377 3.2377 6.5236 6.5236 7.7378 7.7378 8.2286 8.2286 9.1697 9.1697 k = 0.8096-0.5386-0.3323 ( 4598 PWs) bands (ev): -13.5530 -13.5530 -13.5446 -13.5446 -11.0305 -11.0305 -10.9895 -10.9895 -10.9679 -10.9679 -7.6778 -7.6778 -7.4915 -7.4915 -3.4437 -3.4437 0.5268 0.5268 1.4633 1.4633 2.1095 2.1095 2.3805 2.3805 3.1423 3.1423 3.2649 3.2649 6.5015 6.5015 7.7022 7.7022 8.2360 8.2360 9.1286 9.1286 Writing output data file PbI2.save init_run : 0.27s CPU 0.39s WALL ( 1 calls) electrons : 123.24s CPU 124.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 123.23s CPU 124.64s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 275 calls) cegterg : 113.15s CPU 114.24s WALL ( 480 calls) Called by sum_band: Called by *egterg: h_psi : 85.11s CPU 86.00s WALL ( 7965 calls) s_psi : 1.98s CPU 2.04s WALL ( 7965 calls) g_psi : 0.14s CPU 0.13s WALL ( 7210 calls) cdiaghg : 26.53s CPU 26.91s WALL ( 7485 calls) cegterg:over : 2.54s CPU 2.52s WALL ( 7210 calls) cegterg:upda : 2.41s CPU 2.44s WALL ( 7210 calls) cegterg:last : 1.26s CPU 1.28s WALL ( 1030 calls) cdiaghg:chol : 1.54s CPU 1.52s WALL ( 7485 calls) cdiaghg:inve : 0.65s CPU 0.63s WALL ( 7485 calls) cdiaghg:para : 1.64s CPU 1.66s WALL ( 14970 calls) Called by h_psi: h_psi:vloc : 79.94s CPU 81.11s WALL ( 7965 calls) h_psi:vnl : 5.05s CPU 4.77s WALL ( 7965 calls) add_vuspsi : 2.58s CPU 2.46s WALL ( 7965 calls) General routines calbec : 2.44s CPU 2.29s WALL ( 7965 calls) fft : 0.02s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 75.19s CPU 76.30s WALL ( 417412 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.11s CPU 0.15s WALL ( 550 calls) Parallel routines fft_scatter : 18.20s CPU 18.44s WALL ( 417435 calls) PWSCF : 2m14.21s CPU 2m29.91s WALL This run was terminated on: 11:22:35 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=