Program PWSCF v.5.1.1 starts on 9Oct2015 at 21:57: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaTiO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 19 5 2044 437 71 Max 54 20 6 2051 455 76 Sum 2569 937 285 98253 21295 3575 bravais-lattice index = 14 lattice parameter (alat) = 7.4947 a.u. unit-cell volume = 420.9730 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.494653 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000733 celldm(5)= 0.000733 celldm(6)= 0.000733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000733 1.000000 0.000000 ) a(3) = ( 0.000733 0.000733 0.999999 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000733 -0.000733 ) b(2) = ( 0.000000 1.000000 -0.000733 ) b(3) = ( 0.000000 0.000000 1.000001 ) PseudoPot. # 1 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 329 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0125000 -0.0000092 -0.0000092), wk = 0.0030395 k( 3) = ( 0.0250000 -0.0000183 -0.0000183), wk = 0.0030395 k( 4) = ( 0.0375000 -0.0000275 -0.0000275), wk = 0.0030395 k( 5) = ( 0.0500000 -0.0000367 -0.0000366), wk = 0.0030395 k( 6) = ( 0.0625000 -0.0000458 -0.0000458), wk = 0.0030395 k( 7) = ( 0.0750000 -0.0000550 -0.0000549), wk = 0.0030395 k( 8) = ( 0.0875000 -0.0000641 -0.0000641), wk = 0.0030395 k( 9) = ( 0.1000000 -0.0000733 -0.0000733), wk = 0.0030395 k( 10) = ( 0.1125000 -0.0000825 -0.0000824), wk = 0.0030395 k( 11) = ( 0.1250000 -0.0000916 -0.0000916), wk = 0.0030395 k( 12) = ( 0.1375000 -0.0001008 -0.0001007), wk = 0.0030395 k( 13) = ( 0.1500000 -0.0001100 -0.0001099), wk = 0.0030395 k( 14) = ( 0.1625000 -0.0001191 -0.0001190), wk = 0.0030395 k( 15) = ( 0.1750000 -0.0001283 -0.0001282), wk = 0.0030395 k( 16) = ( 0.1875000 -0.0001374 -0.0001373), wk = 0.0030395 k( 17) = ( 0.2000000 -0.0001466 -0.0001465), wk = 0.0030395 k( 18) = ( 0.2125000 -0.0001558 -0.0001557), wk = 0.0030395 k( 19) = ( 0.2250000 -0.0001649 -0.0001648), wk = 0.0030395 k( 20) = ( 0.2375000 -0.0001741 -0.0001740), wk = 0.0030395 k( 21) = ( 0.2500000 -0.0001833 -0.0001831), wk = 0.0030395 k( 22) = ( 0.2625000 -0.0001924 -0.0001923), wk = 0.0030395 k( 23) = ( 0.2750000 -0.0002016 -0.0002014), wk = 0.0030395 k( 24) = ( 0.2875000 -0.0002107 -0.0002106), wk = 0.0030395 k( 25) = ( 0.3000000 -0.0002199 -0.0002198), wk = 0.0030395 k( 26) = ( 0.3125000 -0.0002291 -0.0002289), wk = 0.0030395 k( 27) = ( 0.3250000 -0.0002382 -0.0002381), wk = 0.0030395 k( 28) = ( 0.3375000 -0.0002474 -0.0002472), wk = 0.0030395 k( 29) = ( 0.3500000 -0.0002566 -0.0002564), wk = 0.0030395 k( 30) = ( 0.3625000 -0.0002657 -0.0002655), wk = 0.0030395 k( 31) = ( 0.3750000 -0.0002749 -0.0002747), wk = 0.0030395 k( 32) = ( 0.3875000 -0.0002841 -0.0002838), wk = 0.0030395 k( 33) = ( 0.4000000 -0.0002932 -0.0002930), wk = 0.0030395 k( 34) = ( 0.4125000 -0.0003024 -0.0003022), wk = 0.0030395 k( 35) = ( 0.4250000 -0.0003115 -0.0003113), wk = 0.0030395 k( 36) = ( 0.4375000 -0.0003207 -0.0003205), wk = 0.0030395 k( 37) = ( 0.4500000 -0.0003299 -0.0003296), wk = 0.0030395 k( 38) = ( 0.4625000 -0.0003390 -0.0003388), wk = 0.0030395 k( 39) = ( 0.4750000 -0.0003482 -0.0003479), wk = 0.0030395 k( 40) = ( 0.4875000 -0.0003574 -0.0003571), wk = 0.0030395 k( 41) = ( 0.5000000 -0.0003665 -0.0003663), wk = 0.0030395 k( 42) = ( 0.5000000 -0.0003665 -0.0003663), wk = 0.0030395 k( 43) = ( 0.5000000 0.0085490 -0.0092883), wk = 0.0030395 k( 44) = ( 0.5000000 0.0174645 -0.0182103), wk = 0.0030395 k( 45) = ( 0.5000000 0.0263800 -0.0271324), wk = 0.0030395 k( 46) = ( 0.5000000 0.0352955 -0.0360544), wk = 0.0030395 k( 47) = ( 0.5000000 0.0442110 -0.0449764), wk = 0.0030395 k( 48) = ( 0.5000000 0.0531265 -0.0538985), wk = 0.0030395 k( 49) = ( 0.5000000 0.0620420 -0.0628205), wk = 0.0030395 k( 50) = ( 0.5000000 0.0709575 -0.0717425), wk = 0.0030395 k( 51) = ( 0.5000000 0.0798730 -0.0806646), wk = 0.0030395 k( 52) = ( 0.5000000 0.0887885 -0.0895866), wk = 0.0030395 k( 53) = ( 0.5000000 0.0977040 -0.0985087), wk = 0.0030395 k( 54) = ( 0.5000000 0.1066195 -0.1074307), wk = 0.0030395 k( 55) = ( 0.5000000 0.1155350 -0.1163527), wk = 0.0030395 k( 56) = ( 0.5000000 0.1244505 -0.1252748), wk = 0.0030395 k( 57) = ( 0.5000000 0.1333660 -0.1341968), wk = 0.0030395 k( 58) = ( 0.5000000 0.1422815 -0.1431188), wk = 0.0030395 k( 59) = ( 0.5000000 0.1511970 -0.1520409), wk = 0.0030395 k( 60) = ( 0.5000000 0.1601125 -0.1609629), wk = 0.0030395 k( 61) = ( 0.5000000 0.1690280 -0.1698849), wk = 0.0030395 k( 62) = ( 0.5000000 0.1779435 -0.1788070), wk = 0.0030395 k( 63) = ( 0.5000000 0.1868590 -0.1877290), wk = 0.0030395 k( 64) = ( 0.5000000 0.1957745 -0.1966510), wk = 0.0030395 k( 65) = ( 0.5000000 0.2046900 -0.2055731), wk = 0.0030395 k( 66) = ( 0.5000000 0.2136055 -0.2144951), wk = 0.0030395 k( 67) = ( 0.5000000 0.2225211 -0.2234172), wk = 0.0030395 k( 68) = ( 0.5000000 0.2314366 -0.2323392), wk = 0.0030395 k( 69) = ( 0.5000000 0.2403521 -0.2412612), wk = 0.0030395 k( 70) = ( 0.5000000 0.2492676 -0.2501833), wk = 0.0030395 k( 71) = ( 0.5000000 0.2581831 -0.2591053), wk = 0.0030395 k( 72) = ( 0.5000000 0.2670986 -0.2680273), wk = 0.0030395 k( 73) = ( 0.5000000 0.2760141 -0.2769494), wk = 0.0030395 k( 74) = ( 0.5000000 0.2849296 -0.2858714), wk = 0.0030395 k( 75) = ( 0.5000000 0.2938451 -0.2947934), wk = 0.0030395 k( 76) = ( 0.5000000 0.3027606 -0.3037155), wk = 0.0030395 k( 77) = ( 0.5000000 0.3116761 -0.3126375), wk = 0.0030395 k( 78) = ( 0.5000000 0.3205916 -0.3215595), wk = 0.0030395 k( 79) = ( 0.5000000 0.3295071 -0.3304816), wk = 0.0030395 k( 80) = ( 0.5000000 0.3384226 -0.3394036), wk = 0.0030395 k( 81) = ( 0.5000000 0.3473381 -0.3483257), wk = 0.0030395 k( 82) = ( 0.5000000 0.3562536 -0.3572477), wk = 0.0030395 k( 83) = ( 0.5000000 0.3651691 -0.3661697), wk = 0.0030395 k( 84) = ( 0.5000000 0.3740846 -0.3750918), wk = 0.0030395 k( 85) = ( 0.5000000 0.3830001 -0.3840138), wk = 0.0030395 k( 86) = ( 0.5000000 0.3919156 -0.3929358), wk = 0.0030395 k( 87) = ( 0.5000000 0.4008311 -0.4018579), wk = 0.0030395 k( 88) = ( 0.5000000 0.4097466 -0.4107799), wk = 0.0030395 k( 89) = ( 0.5000000 0.4186621 -0.4197019), wk = 0.0030395 k( 90) = ( 0.5000000 0.4275776 -0.4286240), wk = 0.0030395 k( 91) = ( 0.5000000 0.4364931 -0.4375460), wk = 0.0030395 k( 92) = ( 0.5000000 0.4454086 -0.4464681), wk = 0.0030395 k( 93) = ( 0.5000000 0.4543241 -0.4553901), wk = 0.0030395 k( 94) = ( 0.5000000 0.4632396 -0.4643121), wk = 0.0030395 k( 95) = ( 0.5000000 0.4721551 -0.4732342), wk = 0.0030395 k( 96) = ( 0.5000000 0.4810706 -0.4821562), wk = 0.0030395 k( 97) = ( 0.5000000 0.4899861 -0.4910782), wk = 0.0030395 k( 98) = ( 0.5000000 0.4989016 -0.5000003), wk = 0.0030395 k( 99) = ( 0.5007320 0.4996331 0.4985353), wk = 0.0030395 k( 100) = ( 0.5000000 0.4996336 0.4992678), wk = 0.0030395 k( 101) = ( 0.5000000 0.4996336 0.4992678), wk = 0.0030395 k( 102) = ( 0.4927536 0.4923925 0.4920320), wk = 0.0030395 k( 103) = ( 0.4855073 0.4851515 0.4847962), wk = 0.0030395 k( 104) = ( 0.4782609 0.4779104 0.4775605), wk = 0.0030395 k( 105) = ( 0.4710145 0.4706693 0.4703247), wk = 0.0030395 k( 106) = ( 0.4637681 0.4634283 0.4630889), wk = 0.0030395 k( 107) = ( 0.4565217 0.4561872 0.4558532), wk = 0.0030395 k( 108) = ( 0.4492754 0.4489461 0.4486174), wk = 0.0030395 k( 109) = ( 0.4420290 0.4417051 0.4413817), wk = 0.0030395 k( 110) = ( 0.4347826 0.4344640 0.4341459), wk = 0.0030395 k( 111) = ( 0.4275362 0.4272229 0.4269101), wk = 0.0030395 k( 112) = ( 0.4202899 0.4199819 0.4196744), wk = 0.0030395 k( 113) = ( 0.4130435 0.4127408 0.4124386), wk = 0.0030395 k( 114) = ( 0.4057971 0.4054997 0.4052028), wk = 0.0030395 k( 115) = ( 0.3985507 0.3982587 0.3979671), wk = 0.0030395 k( 116) = ( 0.3913044 0.3910176 0.3907313), wk = 0.0030395 k( 117) = ( 0.3840580 0.3837765 0.3834955), wk = 0.0030395 k( 118) = ( 0.3768116 0.3765355 0.3762598), wk = 0.0030395 k( 119) = ( 0.3695652 0.3692944 0.3690240), wk = 0.0030395 k( 120) = ( 0.3623188 0.3620533 0.3617882), wk = 0.0030395 k( 121) = ( 0.3550725 0.3548123 0.3545525), wk = 0.0030395 k( 122) = ( 0.3478261 0.3475712 0.3473167), wk = 0.0030395 k( 123) = ( 0.3405797 0.3403301 0.3400809), wk = 0.0030395 k( 124) = ( 0.3333333 0.3330891 0.3328452), wk = 0.0030395 k( 125) = ( 0.3260870 0.3258480 0.3256094), wk = 0.0030395 k( 126) = ( 0.3188406 0.3186069 0.3183736), wk = 0.0030395 k( 127) = ( 0.3115942 0.3113659 0.3111379), wk = 0.0030395 k( 128) = ( 0.3043478 0.3041248 0.3039021), wk = 0.0030395 k( 129) = ( 0.2971014 0.2968837 0.2966664), wk = 0.0030395 k( 130) = ( 0.2898551 0.2896427 0.2894306), wk = 0.0030395 k( 131) = ( 0.2826087 0.2824016 0.2821948), wk = 0.0030395 k( 132) = ( 0.2753623 0.2751605 0.2749591), wk = 0.0030395 k( 133) = ( 0.2681159 0.2679195 0.2677233), wk = 0.0030395 k( 134) = ( 0.2608696 0.2606784 0.2604875), wk = 0.0030395 k( 135) = ( 0.2536232 0.2534373 0.2532518), wk = 0.0030395 k( 136) = ( 0.2463768 0.2461963 0.2460160), wk = 0.0030395 k( 137) = ( 0.2391304 0.2389552 0.2387802), wk = 0.0030395 k( 138) = ( 0.2318841 0.2317141 0.2315445), wk = 0.0030395 k( 139) = ( 0.2246377 0.2244731 0.2243087), wk = 0.0030395 k( 140) = ( 0.2173913 0.2172320 0.2170729), wk = 0.0030395 k( 141) = ( 0.2101449 0.2099909 0.2098372), wk = 0.0030395 k( 142) = ( 0.2028986 0.2027499 0.2026014), wk = 0.0030395 k( 143) = ( 0.1956522 0.1955088 0.1953656), wk = 0.0030395 k( 144) = ( 0.1884058 0.1882677 0.1881299), wk = 0.0030395 k( 145) = ( 0.1811594 0.1810267 0.1808941), wk = 0.0030395 k( 146) = ( 0.1739130 0.1737856 0.1736584), wk = 0.0030395 k( 147) = ( 0.1666667 0.1665445 0.1664226), wk = 0.0030395 k( 148) = ( 0.1594203 0.1593035 0.1591868), wk = 0.0030395 k( 149) = ( 0.1521739 0.1520624 0.1519511), wk = 0.0030395 k( 150) = ( 0.1449275 0.1448213 0.1447153), wk = 0.0030395 k( 151) = ( 0.1376812 0.1375803 0.1374795), wk = 0.0030395 k( 152) = ( 0.1304348 0.1303392 0.1302438), wk = 0.0030395 k( 153) = ( 0.1231884 0.1230981 0.1230080), wk = 0.0030395 k( 154) = ( 0.1159420 0.1158571 0.1157722), wk = 0.0030395 k( 155) = ( 0.1086957 0.1086160 0.1085365), wk = 0.0030395 k( 156) = ( 0.1014493 0.1013749 0.1013007), wk = 0.0030395 k( 157) = ( 0.0942029 0.0941339 0.0940649), wk = 0.0030395 k( 158) = ( 0.0869565 0.0868928 0.0868292), wk = 0.0030395 k( 159) = ( 0.0797101 0.0796517 0.0795934), wk = 0.0030395 k( 160) = ( 0.0724638 0.0724107 0.0723576), wk = 0.0030395 k( 161) = ( 0.0652174 0.0651696 0.0651219), wk = 0.0030395 k( 162) = ( 0.0579710 0.0579285 0.0578861), wk = 0.0030395 k( 163) = ( 0.0507246 0.0506875 0.0506504), wk = 0.0030395 k( 164) = ( 0.0434783 0.0434464 0.0434146), wk = 0.0030395 k( 165) = ( 0.0362319 0.0362053 0.0361788), wk = 0.0030395 k( 166) = ( 0.0289855 0.0289643 0.0289431), wk = 0.0030395 k( 167) = ( 0.0217391 0.0217232 0.0217073), wk = 0.0030395 k( 168) = ( 0.0144928 0.0144821 0.0144715), wk = 0.0030395 k( 169) = ( 0.0072464 0.0072411 0.0072358), wk = 0.0030395 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 172) = ( 0.0089220 -0.0000065 -0.0089286), wk = 0.0030395 k( 173) = ( 0.0178441 -0.0000131 -0.0178572), wk = 0.0030395 k( 174) = ( 0.0267661 -0.0000196 -0.0267857), wk = 0.0030395 k( 175) = ( 0.0356881 -0.0000262 -0.0357143), wk = 0.0030395 k( 176) = ( 0.0446102 -0.0000327 -0.0446429), wk = 0.0030395 k( 177) = ( 0.0535322 -0.0000392 -0.0535715), wk = 0.0030395 k( 178) = ( 0.0624543 -0.0000458 -0.0625000), wk = 0.0030395 k( 179) = ( 0.0713763 -0.0000523 -0.0714286), wk = 0.0030395 k( 180) = ( 0.0802983 -0.0000589 -0.0803572), wk = 0.0030395 k( 181) = ( 0.0892204 -0.0000654 -0.0892858), wk = 0.0030395 k( 182) = ( 0.0981424 -0.0000719 -0.0982143), wk = 0.0030395 k( 183) = ( 0.1070644 -0.0000785 -0.1071429), wk = 0.0030395 k( 184) = ( 0.1159865 -0.0000850 -0.1160715), wk = 0.0030395 k( 185) = ( 0.1249085 -0.0000916 -0.1250001), wk = 0.0030395 k( 186) = ( 0.1338305 -0.0000981 -0.1339286), wk = 0.0030395 k( 187) = ( 0.1427526 -0.0001046 -0.1428572), wk = 0.0030395 k( 188) = ( 0.1516746 -0.0001112 -0.1517858), wk = 0.0030395 k( 189) = ( 0.1605967 -0.0001177 -0.1607144), wk = 0.0030395 k( 190) = ( 0.1695187 -0.0001243 -0.1696429), wk = 0.0030395 k( 191) = ( 0.1784407 -0.0001308 -0.1785715), wk = 0.0030395 k( 192) = ( 0.1873628 -0.0001373 -0.1875001), wk = 0.0030395 k( 193) = ( 0.1962848 -0.0001439 -0.1964287), wk = 0.0030395 k( 194) = ( 0.2052068 -0.0001504 -0.2053573), wk = 0.0030395 k( 195) = ( 0.2141289 -0.0001570 -0.2142858), wk = 0.0030395 k( 196) = ( 0.2230509 -0.0001635 -0.2232144), wk = 0.0030395 k( 197) = ( 0.2319729 -0.0001700 -0.2321430), wk = 0.0030395 k( 198) = ( 0.2408950 -0.0001766 -0.2410716), wk = 0.0030395 k( 199) = ( 0.2498170 -0.0001831 -0.2500001), wk = 0.0030395 k( 200) = ( 0.2587390 -0.0001897 -0.2589287), wk = 0.0030395 k( 201) = ( 0.2676611 -0.0001962 -0.2678573), wk = 0.0030395 k( 202) = ( 0.2765831 -0.0002027 -0.2767859), wk = 0.0030395 k( 203) = ( 0.2855051 -0.0002093 -0.2857144), wk = 0.0030395 k( 204) = ( 0.2944272 -0.0002158 -0.2946430), wk = 0.0030395 k( 205) = ( 0.3033492 -0.0002224 -0.3035716), wk = 0.0030395 k( 206) = ( 0.3122713 -0.0002289 -0.3125002), wk = 0.0030395 k( 207) = ( 0.3211933 -0.0002354 -0.3214287), wk = 0.0030395 k( 208) = ( 0.3301153 -0.0002420 -0.3303573), wk = 0.0030395 k( 209) = ( 0.3390374 -0.0002485 -0.3392859), wk = 0.0030395 k( 210) = ( 0.3479594 -0.0002551 -0.3482145), wk = 0.0030395 k( 211) = ( 0.3568814 -0.0002616 -0.3571430), wk = 0.0030395 k( 212) = ( 0.3658035 -0.0002681 -0.3660716), wk = 0.0030395 k( 213) = ( 0.3747255 -0.0002747 -0.3750002), wk = 0.0030395 k( 214) = ( 0.3836476 -0.0002812 -0.3839288), wk = 0.0030395 k( 215) = ( 0.3925696 -0.0002878 -0.3928574), wk = 0.0030395 k( 216) = ( 0.4014916 -0.0002943 -0.4017859), wk = 0.0030395 k( 217) = ( 0.4104137 -0.0003008 -0.4107145), wk = 0.0030395 k( 218) = ( 0.4193357 -0.0003074 -0.4196431), wk = 0.0030395 k( 219) = ( 0.4282577 -0.0003139 -0.4285717), wk = 0.0030395 k( 220) = ( 0.4371798 -0.0003205 -0.4375002), wk = 0.0030395 k( 221) = ( 0.4461018 -0.0003270 -0.4464288), wk = 0.0030395 k( 222) = ( 0.4550238 -0.0003335 -0.4553574), wk = 0.0030395 k( 223) = ( 0.4639459 -0.0003401 -0.4642860), wk = 0.0030395 k( 224) = ( 0.4728679 -0.0003466 -0.4732145), wk = 0.0030395 k( 225) = ( 0.4817900 -0.0003532 -0.4821431), wk = 0.0030395 k( 226) = ( 0.4907120 -0.0003597 -0.4910717), wk = 0.0030395 k( 227) = ( 0.4996340 -0.0003663 -0.5000003), wk = 0.0030395 k( 228) = ( 0.5003660 0.4992674 -0.0007325), wk = 0.0030395 k( 229) = ( 0.5000000 0.4996336 -0.0007325), wk = 0.0030395 k( 230) = ( 0.5000000 0.4996336 -0.0007325), wk = 0.0030395 k( 231) = ( 0.5000092 0.4996428 0.0117492), wk = 0.0030395 k( 232) = ( 0.5000183 0.4996519 0.0242309), wk = 0.0030395 k( 233) = ( 0.5000275 0.4996610 0.0367126), wk = 0.0030395 k( 234) = ( 0.5000366 0.4996702 0.0491943), wk = 0.0030395 k( 235) = ( 0.5000457 0.4996793 0.0616760), wk = 0.0030395 k( 236) = ( 0.5000549 0.4996885 0.0741577), wk = 0.0030395 k( 237) = ( 0.5000640 0.4996976 0.0866394), wk = 0.0030395 k( 238) = ( 0.5000732 0.4997068 0.0991211), wk = 0.0030395 k( 239) = ( 0.5000824 0.4997159 0.1116027), wk = 0.0030395 k( 240) = ( 0.5000915 0.4997250 0.1240844), wk = 0.0030395 k( 241) = ( 0.5001007 0.4997342 0.1365661), wk = 0.0030395 k( 242) = ( 0.5001098 0.4997433 0.1490478), wk = 0.0030395 k( 243) = ( 0.5001189 0.4997525 0.1615295), wk = 0.0030395 k( 244) = ( 0.5001281 0.4997616 0.1740112), wk = 0.0030395 k( 245) = ( 0.5001372 0.4997708 0.1864929), wk = 0.0030395 k( 246) = ( 0.5001464 0.4997799 0.1989746), wk = 0.0030395 k( 247) = ( 0.5001555 0.4997890 0.2114563), wk = 0.0030395 k( 248) = ( 0.5001647 0.4997982 0.2239380), wk = 0.0030395 k( 249) = ( 0.5001738 0.4998073 0.2364197), wk = 0.0030395 k( 250) = ( 0.5001830 0.4998165 0.2489014), wk = 0.0030395 k( 251) = ( 0.5001921 0.4998256 0.2613831), wk = 0.0030395 k( 252) = ( 0.5002013 0.4998348 0.2738648), wk = 0.0030395 k( 253) = ( 0.5002104 0.4998439 0.2863465), wk = 0.0030395 k( 254) = ( 0.5002196 0.4998530 0.2988282), wk = 0.0030395 k( 255) = ( 0.5002287 0.4998622 0.3113099), wk = 0.0030395 k( 256) = ( 0.5002379 0.4998713 0.3237915), wk = 0.0030395 k( 257) = ( 0.5002470 0.4998805 0.3362732), wk = 0.0030395 k( 258) = ( 0.5002562 0.4998896 0.3487549), wk = 0.0030395 k( 259) = ( 0.5002653 0.4998988 0.3612366), wk = 0.0030395 k( 260) = ( 0.5002745 0.4999079 0.3737183), wk = 0.0030395 k( 261) = ( 0.5002836 0.4999170 0.3862000), wk = 0.0030395 k( 262) = ( 0.5002928 0.4999262 0.3986817), wk = 0.0030395 k( 263) = ( 0.5003019 0.4999353 0.4111634), wk = 0.0030395 k( 264) = ( 0.5003111 0.4999445 0.4236451), wk = 0.0030395 k( 265) = ( 0.5003202 0.4999536 0.4361268), wk = 0.0030395 k( 266) = ( 0.5003294 0.4999628 0.4486085), wk = 0.0030395 k( 267) = ( 0.5003385 0.4999719 0.4610902), wk = 0.0030395 k( 268) = ( 0.5003477 0.4999810 0.4735719), wk = 0.0030395 k( 269) = ( 0.5003568 0.4999902 0.4860536), wk = 0.0030395 k( 270) = ( 0.5003660 0.4999993 0.4985353), wk = 0.0030395 k( 271) = ( 0.5003660 0.4999993 0.4985353), wk = 0.0030395 k( 272) = ( 0.5000000 0.4996336 0.4992678), wk = 0.0030395 k( 273) = ( 0.5000000 -0.0003665 -0.0003663), wk = 0.0030395 k( 274) = ( 0.5000131 0.0085555 0.0085492), wk = 0.0030395 k( 275) = ( 0.5000261 0.0174775 0.0174647), wk = 0.0030395 k( 276) = ( 0.5000392 0.0263996 0.0263802), wk = 0.0030395 k( 277) = ( 0.5000523 0.0353216 0.0352957), wk = 0.0030395 k( 278) = ( 0.5000653 0.0442436 0.0442112), wk = 0.0030395 k( 279) = ( 0.5000784 0.0531657 0.0531267), wk = 0.0030395 k( 280) = ( 0.5000915 0.0620877 0.0620422), wk = 0.0030395 k( 281) = ( 0.5001046 0.0710097 0.0709577), wk = 0.0030395 k( 282) = ( 0.5001176 0.0799317 0.0798732), wk = 0.0030395 k( 283) = ( 0.5001307 0.0888538 0.0887887), wk = 0.0030395 k( 284) = ( 0.5001438 0.0977758 0.0977042), wk = 0.0030395 k( 285) = ( 0.5001568 0.1066978 0.1066197), wk = 0.0030395 k( 286) = ( 0.5001699 0.1156199 0.1155352), wk = 0.0030395 k( 287) = ( 0.5001830 0.1245419 0.1244507), wk = 0.0030395 k( 288) = ( 0.5001961 0.1334639 0.1333662), wk = 0.0030395 k( 289) = ( 0.5002091 0.1423859 0.1422817), wk = 0.0030395 k( 290) = ( 0.5002222 0.1513080 0.1511972), wk = 0.0030395 k( 291) = ( 0.5002353 0.1602300 0.1601127), wk = 0.0030395 k( 292) = ( 0.5002484 0.1691520 0.1690282), wk = 0.0030395 k( 293) = ( 0.5002614 0.1780741 0.1779437), wk = 0.0030395 k( 294) = ( 0.5002745 0.1869961 0.1868592), wk = 0.0030395 k( 295) = ( 0.5002876 0.1959181 0.1957747), wk = 0.0030395 k( 296) = ( 0.5003006 0.2048401 0.2046902), wk = 0.0030395 k( 297) = ( 0.5003137 0.2137622 0.2136056), wk = 0.0030395 k( 298) = ( 0.5003268 0.2226842 0.2225211), wk = 0.0030395 k( 299) = ( 0.5003398 0.2316062 0.2314366), wk = 0.0030395 k( 300) = ( 0.5003529 0.2405283 0.2403521), wk = 0.0030395 k( 301) = ( 0.5003660 0.2494503 0.2492676), wk = 0.0030395 k( 302) = ( 0.5003791 0.2583723 0.2581831), wk = 0.0030395 k( 303) = ( 0.5003921 0.2672943 0.2670986), wk = 0.0030395 k( 304) = ( 0.5004052 0.2762164 0.2760141), wk = 0.0030395 k( 305) = ( 0.5004183 0.2851384 0.2849296), wk = 0.0030395 k( 306) = ( 0.5004313 0.2940604 0.2938451), wk = 0.0030395 k( 307) = ( 0.5004444 0.3029825 0.3027606), wk = 0.0030395 k( 308) = ( 0.5004575 0.3119045 0.3116761), wk = 0.0030395 k( 309) = ( 0.5004705 0.3208265 0.3205916), wk = 0.0030395 k( 310) = ( 0.5004836 0.3297485 0.3295071), wk = 0.0030395 k( 311) = ( 0.5004967 0.3386706 0.3384226), wk = 0.0030395 k( 312) = ( 0.5005098 0.3475926 0.3473381), wk = 0.0030395 k( 313) = ( 0.5005228 0.3565146 0.3562536), wk = 0.0030395 k( 314) = ( 0.5005359 0.3654367 0.3651691), wk = 0.0030395 k( 315) = ( 0.5005490 0.3743587 0.3740846), wk = 0.0030395 k( 316) = ( 0.5005620 0.3832807 0.3830001), wk = 0.0030395 k( 317) = ( 0.5005751 0.3922028 0.3919156), wk = 0.0030395 k( 318) = ( 0.5005882 0.4011248 0.4008311), wk = 0.0030395 k( 319) = ( 0.5006013 0.4100468 0.4097466), wk = 0.0030395 k( 320) = ( 0.5006143 0.4189688 0.4186621), wk = 0.0030395 k( 321) = ( 0.5006274 0.4278909 0.4275776), wk = 0.0030395 k( 322) = ( 0.5006405 0.4368129 0.4364930), wk = 0.0030395 k( 323) = ( 0.5006535 0.4457349 0.4454085), wk = 0.0030395 k( 324) = ( 0.5006666 0.4546570 0.4543240), wk = 0.0030395 k( 325) = ( 0.5006797 0.4635790 0.4632395), wk = 0.0030395 k( 326) = ( 0.5006928 0.4725010 0.4721550), wk = 0.0030395 k( 327) = ( 0.5007058 0.4814230 0.4810705), wk = 0.0030395 k( 328) = ( 0.5007189 0.4903451 0.4899860), wk = 0.0030395 k( 329) = ( 0.5007320 0.4992671 0.4989015), wk = 0.0030395 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 2) = ( 0.0125000 0.0000000 0.0000000), wk = 0.0030395 k( 3) = ( 0.0250000 0.0000000 0.0000000), wk = 0.0030395 k( 4) = ( 0.0375000 0.0000000 0.0000000), wk = 0.0030395 k( 5) = ( 0.0500000 0.0000000 0.0000000), wk = 0.0030395 k( 6) = ( 0.0625000 0.0000000 0.0000000), wk = 0.0030395 k( 7) = ( 0.0750000 0.0000000 0.0000000), wk = 0.0030395 k( 8) = ( 0.0875000 0.0000000 0.0000000), wk = 0.0030395 k( 9) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0030395 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0030395 k( 11) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0030395 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0030395 k( 13) = ( 0.1500000 0.0000000 0.0000000), wk = 0.0030395 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0030395 k( 15) = ( 0.1750000 0.0000000 0.0000000), wk = 0.0030395 k( 16) = ( 0.1875000 0.0000000 0.0000000), wk = 0.0030395 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0030395 k( 18) = ( 0.2125000 0.0000000 0.0000000), wk = 0.0030395 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0030395 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0030395 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0030395 k( 22) = ( 0.2625000 0.0000000 -0.0000000), wk = 0.0030395 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0030395 k( 24) = ( 0.2875000 0.0000000 0.0000000), wk = 0.0030395 k( 25) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030395 k( 26) = ( 0.3125000 0.0000000 0.0000000), wk = 0.0030395 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0030395 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0030395 k( 29) = ( 0.3500000 0.0000000 0.0000000), wk = 0.0030395 k( 30) = ( 0.3625000 0.0000000 0.0000000), wk = 0.0030395 k( 31) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0030395 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0030395 k( 33) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0030395 k( 34) = ( 0.4125000 0.0000000 0.0000000), wk = 0.0030395 k( 35) = ( 0.4250000 0.0000000 0.0000000), wk = 0.0030395 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0030395 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0030395 k( 38) = ( 0.4625000 0.0000000 -0.0000000), wk = 0.0030395 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0030395 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0030395 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030395 k( 42) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030395 k( 43) = ( 0.5000000 0.0089155 -0.0089155), wk = 0.0030395 k( 44) = ( 0.5000000 0.0178310 -0.0178310), wk = 0.0030395 k( 45) = ( 0.5000000 0.0267465 -0.0267465), wk = 0.0030395 k( 46) = ( 0.5000000 0.0356620 -0.0356620), wk = 0.0030395 k( 47) = ( 0.5000000 0.0445775 -0.0445775), wk = 0.0030395 k( 48) = ( 0.5000000 0.0534930 -0.0534930), wk = 0.0030395 k( 49) = ( 0.5000000 0.0624085 -0.0624085), wk = 0.0030395 k( 50) = ( 0.5000000 0.0713240 -0.0713240), wk = 0.0030395 k( 51) = ( 0.5000000 0.0802395 -0.0802395), wk = 0.0030395 k( 52) = ( 0.5000000 0.0891550 -0.0891550), wk = 0.0030395 k( 53) = ( 0.5000000 0.0980705 -0.0980705), wk = 0.0030395 k( 54) = ( 0.5000000 0.1069860 -0.1069860), wk = 0.0030395 k( 55) = ( 0.5000000 0.1159015 -0.1159015), wk = 0.0030395 k( 56) = ( 0.5000000 0.1248170 -0.1248170), wk = 0.0030395 k( 57) = ( 0.5000000 0.1337325 -0.1337325), wk = 0.0030395 k( 58) = ( 0.5000000 0.1426480 -0.1426480), wk = 0.0030395 k( 59) = ( 0.5000000 0.1515635 -0.1515635), wk = 0.0030395 k( 60) = ( 0.5000000 0.1604790 -0.1604790), wk = 0.0030395 k( 61) = ( 0.5000000 0.1693945 -0.1693945), wk = 0.0030395 k( 62) = ( 0.5000000 0.1783100 -0.1783100), wk = 0.0030395 k( 63) = ( 0.5000000 0.1872255 -0.1872255), wk = 0.0030395 k( 64) = ( 0.5000000 0.1961410 -0.1961410), wk = 0.0030395 k( 65) = ( 0.5000000 0.2050565 -0.2050565), wk = 0.0030395 k( 66) = ( 0.5000000 0.2139720 -0.2139720), wk = 0.0030395 k( 67) = ( 0.5000000 0.2228875 -0.2228875), wk = 0.0030395 k( 68) = ( 0.5000000 0.2318030 -0.2318030), wk = 0.0030395 k( 69) = ( 0.5000000 0.2407185 -0.2407185), wk = 0.0030395 k( 70) = ( 0.5000000 0.2496340 -0.2496340), wk = 0.0030395 k( 71) = ( 0.5000000 0.2585495 -0.2585495), wk = 0.0030395 k( 72) = ( 0.5000000 0.2674650 -0.2674650), wk = 0.0030395 k( 73) = ( 0.5000000 0.2763805 -0.2763805), wk = 0.0030395 k( 74) = ( 0.5000000 0.2852960 -0.2852960), wk = 0.0030395 k( 75) = ( 0.5000000 0.2942115 -0.2942115), wk = 0.0030395 k( 76) = ( 0.5000000 0.3031270 -0.3031270), wk = 0.0030395 k( 77) = ( 0.5000000 0.3120425 -0.3120425), wk = 0.0030395 k( 78) = ( 0.5000000 0.3209580 -0.3209580), wk = 0.0030395 k( 79) = ( 0.5000000 0.3298735 -0.3298735), wk = 0.0030395 k( 80) = ( 0.5000000 0.3387890 -0.3387890), wk = 0.0030395 k( 81) = ( 0.5000000 0.3477045 -0.3477045), wk = 0.0030395 k( 82) = ( 0.5000000 0.3566200 -0.3566200), wk = 0.0030395 k( 83) = ( 0.5000000 0.3655355 -0.3655355), wk = 0.0030395 k( 84) = ( 0.5000000 0.3744510 -0.3744510), wk = 0.0030395 k( 85) = ( 0.5000000 0.3833665 -0.3833665), wk = 0.0030395 k( 86) = ( 0.5000000 0.3922820 -0.3922820), wk = 0.0030395 k( 87) = ( 0.5000000 0.4011975 -0.4011975), wk = 0.0030395 k( 88) = ( 0.5000000 0.4101130 -0.4101130), wk = 0.0030395 k( 89) = ( 0.5000000 0.4190285 -0.4190285), wk = 0.0030395 k( 90) = ( 0.5000000 0.4279440 -0.4279440), wk = 0.0030395 k( 91) = ( 0.5000000 0.4368595 -0.4368595), wk = 0.0030395 k( 92) = ( 0.5000000 0.4457750 -0.4457750), wk = 0.0030395 k( 93) = ( 0.5000000 0.4546905 -0.4546905), wk = 0.0030395 k( 94) = ( 0.5000000 0.4636060 -0.4636060), wk = 0.0030395 k( 95) = ( 0.5000000 0.4725215 -0.4725215), wk = 0.0030395 k( 96) = ( 0.5000000 0.4814370 -0.4814370), wk = 0.0030395 k( 97) = ( 0.5000000 0.4903525 -0.4903525), wk = 0.0030395 k( 98) = ( 0.5000000 0.4992680 -0.4992680), wk = 0.0030395 k( 99) = ( 0.5007320 0.5000000 0.4992680), wk = 0.0030395 k( 100) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 101) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 102) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0030395 k( 103) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0030395 k( 104) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0030395 k( 105) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0030395 k( 106) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0030395 k( 107) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0030395 k( 108) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0030395 k( 109) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0030395 k( 110) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0030395 k( 111) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0030395 k( 112) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0030395 k( 113) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0030395 k( 114) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0030395 k( 115) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0030395 k( 116) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0030395 k( 117) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0030395 k( 118) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0030395 k( 119) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0030395 k( 120) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0030395 k( 121) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0030395 k( 122) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0030395 k( 123) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0030395 k( 124) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030395 k( 125) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0030395 k( 126) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0030395 k( 127) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0030395 k( 128) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0030395 k( 129) = ( 0.2971014 0.2971015 0.2971015), wk = 0.0030395 k( 130) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0030395 k( 131) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0030395 k( 132) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0030395 k( 133) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0030395 k( 134) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0030395 k( 135) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0030395 k( 136) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0030395 k( 137) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0030395 k( 138) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0030395 k( 139) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0030395 k( 140) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0030395 k( 141) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0030395 k( 142) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0030395 k( 143) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0030395 k( 144) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0030395 k( 145) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0030395 k( 146) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0030395 k( 147) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030395 k( 148) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0030395 k( 149) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0030395 k( 150) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0030395 k( 151) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0030395 k( 152) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0030395 k( 153) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0030395 k( 154) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0030395 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0030395 k( 156) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0030395 k( 157) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0030395 k( 158) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0030395 k( 159) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0030395 k( 160) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0030395 k( 161) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0030395 k( 162) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0030395 k( 163) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0030395 k( 164) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0030395 k( 165) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0030395 k( 166) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0030395 k( 167) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0030395 k( 168) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0030395 k( 169) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0030395 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030395 k( 172) = ( 0.0089220 0.0000000 -0.0089220), wk = 0.0030395 k( 173) = ( 0.0178441 0.0000000 -0.0178441), wk = 0.0030395 k( 174) = ( 0.0267661 0.0000000 -0.0267661), wk = 0.0030395 k( 175) = ( 0.0356881 0.0000000 -0.0356881), wk = 0.0030395 k( 176) = ( 0.0446102 -0.0000000 -0.0446102), wk = 0.0030395 k( 177) = ( 0.0535322 0.0000000 -0.0535322), wk = 0.0030395 k( 178) = ( 0.0624543 0.0000000 -0.0624543), wk = 0.0030395 k( 179) = ( 0.0713763 0.0000000 -0.0713763), wk = 0.0030395 k( 180) = ( 0.0802983 0.0000000 -0.0802983), wk = 0.0030395 k( 181) = ( 0.0892204 -0.0000000 -0.0892204), wk = 0.0030395 k( 182) = ( 0.0981424 -0.0000000 -0.0981424), wk = 0.0030395 k( 183) = ( 0.1070644 -0.0000000 -0.1070644), wk = 0.0030395 k( 184) = ( 0.1159865 0.0000000 -0.1159865), wk = 0.0030395 k( 185) = ( 0.1249085 0.0000000 -0.1249085), wk = 0.0030395 k( 186) = ( 0.1338305 0.0000000 -0.1338305), wk = 0.0030395 k( 187) = ( 0.1427526 0.0000000 -0.1427526), wk = 0.0030395 k( 188) = ( 0.1516746 0.0000000 -0.1516746), wk = 0.0030395 k( 189) = ( 0.1605967 0.0000000 -0.1605967), wk = 0.0030395 k( 190) = ( 0.1695187 0.0000000 -0.1695187), wk = 0.0030395 k( 191) = ( 0.1784407 -0.0000000 -0.1784407), wk = 0.0030395 k( 192) = ( 0.1873628 0.0000000 -0.1873628), wk = 0.0030395 k( 193) = ( 0.1962848 0.0000000 -0.1962848), wk = 0.0030395 k( 194) = ( 0.2052068 -0.0000000 -0.2052068), wk = 0.0030395 k( 195) = ( 0.2141289 -0.0000000 -0.2141289), wk = 0.0030395 k( 196) = ( 0.2230509 0.0000000 -0.2230509), wk = 0.0030395 k( 197) = ( 0.2319729 0.0000000 -0.2319729), wk = 0.0030395 k( 198) = ( 0.2408950 0.0000000 -0.2408950), wk = 0.0030395 k( 199) = ( 0.2498170 0.0000000 -0.2498170), wk = 0.0030395 k( 200) = ( 0.2587390 0.0000000 -0.2587390), wk = 0.0030395 k( 201) = ( 0.2676611 0.0000000 -0.2676611), wk = 0.0030395 k( 202) = ( 0.2765831 -0.0000000 -0.2765831), wk = 0.0030395 k( 203) = ( 0.2855051 -0.0000000 -0.2855052), wk = 0.0030395 k( 204) = ( 0.2944272 0.0000000 -0.2944272), wk = 0.0030395 k( 205) = ( 0.3033492 0.0000000 -0.3033492), wk = 0.0030395 k( 206) = ( 0.3122713 0.0000000 -0.3122713), wk = 0.0030395 k( 207) = ( 0.3211933 0.0000000 -0.3211933), wk = 0.0030395 k( 208) = ( 0.3301153 0.0000000 -0.3301153), wk = 0.0030395 k( 209) = ( 0.3390374 0.0000000 -0.3390374), wk = 0.0030395 k( 210) = ( 0.3479594 0.0000000 -0.3479594), wk = 0.0030395 k( 211) = ( 0.3568814 -0.0000000 -0.3568814), wk = 0.0030395 k( 212) = ( 0.3658035 0.0000000 -0.3658035), wk = 0.0030395 k( 213) = ( 0.3747255 0.0000000 -0.3747255), wk = 0.0030395 k( 214) = ( 0.3836476 0.0000000 -0.3836476), wk = 0.0030395 k( 215) = ( 0.3925696 0.0000000 -0.3925696), wk = 0.0030395 k( 216) = ( 0.4014916 0.0000000 -0.4014916), wk = 0.0030395 k( 217) = ( 0.4104137 -0.0000000 -0.4104137), wk = 0.0030395 k( 218) = ( 0.4193357 0.0000000 -0.4193357), wk = 0.0030395 k( 219) = ( 0.4282577 0.0000000 -0.4282577), wk = 0.0030395 k( 220) = ( 0.4371798 0.0000000 -0.4371798), wk = 0.0030395 k( 221) = ( 0.4461018 0.0000000 -0.4461018), wk = 0.0030395 k( 222) = ( 0.4550238 0.0000000 -0.4550238), wk = 0.0030395 k( 223) = ( 0.4639459 -0.0000000 -0.4639459), wk = 0.0030395 k( 224) = ( 0.4728679 -0.0000000 -0.4728679), wk = 0.0030395 k( 225) = ( 0.4817900 0.0000000 -0.4817900), wk = 0.0030395 k( 226) = ( 0.4907120 0.0000000 -0.4907120), wk = 0.0030395 k( 227) = ( 0.4996340 0.0000000 -0.4996340), wk = 0.0030395 k( 228) = ( 0.5003660 0.4996340 0.0000000), wk = 0.0030395 k( 229) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030395 k( 230) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030395 k( 231) = ( 0.5000092 0.5000092 0.0124817), wk = 0.0030395 k( 232) = ( 0.5000183 0.5000183 0.0249634), wk = 0.0030395 k( 233) = ( 0.5000275 0.5000275 0.0374451), wk = 0.0030395 k( 234) = ( 0.5000366 0.5000366 0.0499268), wk = 0.0030395 k( 235) = ( 0.5000457 0.5000457 0.0624085), wk = 0.0030395 k( 236) = ( 0.5000549 0.5000549 0.0748902), wk = 0.0030395 k( 237) = ( 0.5000640 0.5000640 0.0873719), wk = 0.0030395 k( 238) = ( 0.5000732 0.5000732 0.0998536), wk = 0.0030395 k( 239) = ( 0.5000824 0.5000824 0.1123353), wk = 0.0030395 k( 240) = ( 0.5000915 0.5000915 0.1248170), wk = 0.0030395 k( 241) = ( 0.5001007 0.5001007 0.1372987), wk = 0.0030395 k( 242) = ( 0.5001098 0.5001098 0.1497804), wk = 0.0030395 k( 243) = ( 0.5001189 0.5001189 0.1622621), wk = 0.0030395 k( 244) = ( 0.5001281 0.5001281 0.1747438), wk = 0.0030395 k( 245) = ( 0.5001372 0.5001372 0.1872255), wk = 0.0030395 k( 246) = ( 0.5001464 0.5001464 0.1997072), wk = 0.0030395 k( 247) = ( 0.5001555 0.5001555 0.2121889), wk = 0.0030395 k( 248) = ( 0.5001647 0.5001647 0.2246706), wk = 0.0030395 k( 249) = ( 0.5001738 0.5001738 0.2371523), wk = 0.0030395 k( 250) = ( 0.5001830 0.5001830 0.2496340), wk = 0.0030395 k( 251) = ( 0.5001921 0.5001921 0.2621157), wk = 0.0030395 k( 252) = ( 0.5002013 0.5002013 0.2745974), wk = 0.0030395 k( 253) = ( 0.5002104 0.5002104 0.2870791), wk = 0.0030395 k( 254) = ( 0.5002196 0.5002196 0.2995608), wk = 0.0030395 k( 255) = ( 0.5002287 0.5002287 0.3120425), wk = 0.0030395 k( 256) = ( 0.5002379 0.5002379 0.3245242), wk = 0.0030395 k( 257) = ( 0.5002470 0.5002470 0.3370059), wk = 0.0030395 k( 258) = ( 0.5002562 0.5002562 0.3494876), wk = 0.0030395 k( 259) = ( 0.5002653 0.5002653 0.3619693), wk = 0.0030395 k( 260) = ( 0.5002745 0.5002745 0.3744510), wk = 0.0030395 k( 261) = ( 0.5002836 0.5002836 0.3869327), wk = 0.0030395 k( 262) = ( 0.5002928 0.5002928 0.3994144), wk = 0.0030395 k( 263) = ( 0.5003019 0.5003019 0.4118961), wk = 0.0030395 k( 264) = ( 0.5003111 0.5003111 0.4243778), wk = 0.0030395 k( 265) = ( 0.5003202 0.5003202 0.4368595), wk = 0.0030395 k( 266) = ( 0.5003294 0.5003294 0.4493412), wk = 0.0030395 k( 267) = ( 0.5003385 0.5003385 0.4618229), wk = 0.0030395 k( 268) = ( 0.5003477 0.5003477 0.4743046), wk = 0.0030395 k( 269) = ( 0.5003568 0.5003568 0.4867863), wk = 0.0030395 k( 270) = ( 0.5003660 0.5003660 0.4992680), wk = 0.0030395 k( 271) = ( 0.5003660 0.5003660 0.4992680), wk = 0.0030395 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030395 k( 273) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030395 k( 274) = ( 0.5000131 0.0089220 0.0089220), wk = 0.0030395 k( 275) = ( 0.5000261 0.0178441 0.0178441), wk = 0.0030395 k( 276) = ( 0.5000392 0.0267661 0.0267661), wk = 0.0030395 k( 277) = ( 0.5000523 0.0356881 0.0356881), wk = 0.0030395 k( 278) = ( 0.5000653 0.0446102 0.0446102), wk = 0.0030395 k( 279) = ( 0.5000784 0.0535322 0.0535322), wk = 0.0030395 k( 280) = ( 0.5000915 0.0624543 0.0624543), wk = 0.0030395 k( 281) = ( 0.5001046 0.0713763 0.0713763), wk = 0.0030395 k( 282) = ( 0.5001176 0.0802983 0.0802983), wk = 0.0030395 k( 283) = ( 0.5001307 0.0892204 0.0892204), wk = 0.0030395 k( 284) = ( 0.5001438 0.0981424 0.0981424), wk = 0.0030395 k( 285) = ( 0.5001568 0.1070644 0.1070644), wk = 0.0030395 k( 286) = ( 0.5001699 0.1159865 0.1159865), wk = 0.0030395 k( 287) = ( 0.5001830 0.1249085 0.1249085), wk = 0.0030395 k( 288) = ( 0.5001961 0.1338305 0.1338305), wk = 0.0030395 k( 289) = ( 0.5002091 0.1427526 0.1427526), wk = 0.0030395 k( 290) = ( 0.5002222 0.1516746 0.1516746), wk = 0.0030395 k( 291) = ( 0.5002353 0.1605967 0.1605967), wk = 0.0030395 k( 292) = ( 0.5002484 0.1695187 0.1695187), wk = 0.0030395 k( 293) = ( 0.5002614 0.1784407 0.1784407), wk = 0.0030395 k( 294) = ( 0.5002745 0.1873628 0.1873628), wk = 0.0030395 k( 295) = ( 0.5002876 0.1962848 0.1962848), wk = 0.0030395 k( 296) = ( 0.5003006 0.2052068 0.2052068), wk = 0.0030395 k( 297) = ( 0.5003137 0.2141289 0.2141289), wk = 0.0030395 k( 298) = ( 0.5003268 0.2230509 0.2230509), wk = 0.0030395 k( 299) = ( 0.5003398 0.2319729 0.2319729), wk = 0.0030395 k( 300) = ( 0.5003529 0.2408950 0.2408950), wk = 0.0030395 k( 301) = ( 0.5003660 0.2498170 0.2498170), wk = 0.0030395 k( 302) = ( 0.5003791 0.2587390 0.2587390), wk = 0.0030395 k( 303) = ( 0.5003921 0.2676611 0.2676611), wk = 0.0030395 k( 304) = ( 0.5004052 0.2765831 0.2765831), wk = 0.0030395 k( 305) = ( 0.5004183 0.2855051 0.2855052), wk = 0.0030395 k( 306) = ( 0.5004313 0.2944272 0.2944272), wk = 0.0030395 k( 307) = ( 0.5004444 0.3033492 0.3033492), wk = 0.0030395 k( 308) = ( 0.5004575 0.3122713 0.3122713), wk = 0.0030395 k( 309) = ( 0.5004705 0.3211933 0.3211933), wk = 0.0030395 k( 310) = ( 0.5004836 0.3301153 0.3301153), wk = 0.0030395 k( 311) = ( 0.5004967 0.3390374 0.3390374), wk = 0.0030395 k( 312) = ( 0.5005098 0.3479594 0.3479594), wk = 0.0030395 k( 313) = ( 0.5005228 0.3568814 0.3568814), wk = 0.0030395 k( 314) = ( 0.5005359 0.3658035 0.3658035), wk = 0.0030395 k( 315) = ( 0.5005490 0.3747255 0.3747255), wk = 0.0030395 k( 316) = ( 0.5005620 0.3836476 0.3836476), wk = 0.0030395 k( 317) = ( 0.5005751 0.3925696 0.3925696), wk = 0.0030395 k( 318) = ( 0.5005882 0.4014916 0.4014916), wk = 0.0030395 k( 319) = ( 0.5006013 0.4104137 0.4104137), wk = 0.0030395 k( 320) = ( 0.5006143 0.4193357 0.4193357), wk = 0.0030395 k( 321) = ( 0.5006274 0.4282577 0.4282577), wk = 0.0030395 k( 322) = ( 0.5006405 0.4371798 0.4371798), wk = 0.0030395 k( 323) = ( 0.5006535 0.4461018 0.4461018), wk = 0.0030395 k( 324) = ( 0.5006666 0.4550238 0.4550238), wk = 0.0030395 k( 325) = ( 0.5006797 0.4639459 0.4639459), wk = 0.0030395 k( 326) = ( 0.5006928 0.4728679 0.4728679), wk = 0.0030395 k( 327) = ( 0.5007058 0.4817900 0.4817900), wk = 0.0030395 k( 328) = ( 0.5007189 0.4907120 0.4907120), wk = 0.0030395 k( 329) = ( 0.5007320 0.4996340 0.4996340), wk = 0.0030395 Dense grid: 98253 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 21295 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 126, 48) NL pseudopotentials 0.11 Mb ( 63, 111) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2045) G-vector shells 0.01 Mb ( 1705) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 126, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.16 Mb ( 111, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BaTiO3.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 45.1 secs Computing kpt #: 2 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 48.8 secs Computing kpt #: 3 total cpu time spent up to now is 51.5 secs Computing kpt #: 4 total cpu time spent up to now is 53.5 secs Computing kpt #: 5 total cpu time spent up to now is 56.5 secs Computing kpt #: 6 total cpu time spent up to now is 58.7 secs Computing kpt #: 7 total cpu time spent up to now is 60.6 secs Computing kpt #: 8 total cpu time spent up to now is 62.5 secs Computing kpt #: 9 total cpu time spent up to now is 64.3 secs Computing kpt #: 10 total cpu time spent up to now is 66.0 secs Computing kpt #: 11 total cpu time spent up to now is 67.4 secs Computing kpt #: 12 total cpu time spent up to now is 69.2 secs Computing kpt #: 13 total cpu time spent up to now is 71.0 secs Computing kpt #: 14 total cpu time spent up to now is 72.5 secs Computing kpt #: 15 total cpu time spent up to now is 73.7 secs Computing kpt #: 16 total cpu time spent up to now is 75.0 secs Computing kpt #: 17 total cpu time spent up to now is 76.7 secs Computing kpt #: 18 total cpu time spent up to now is 77.9 secs Computing kpt #: 19 total cpu time spent up to now is 79.1 secs Computing kpt #: 20 total cpu time spent up to now is 80.4 secs Computing kpt #: 21 total cpu time spent up to now is 81.9 secs Computing kpt #: 22 total cpu time spent up to now is 83.1 secs Computing kpt #: 23 total cpu time spent up to now is 84.5 secs Computing kpt #: 24 total cpu time spent up to now is 85.7 secs Computing kpt #: 25 total cpu time spent up to now is 86.9 secs Computing kpt #: 26 total cpu time spent up to now is 88.5 secs Computing kpt #: 27 total cpu time spent up to now is 89.8 secs Computing kpt #: 28 total cpu time spent up to now is 91.0 secs Computing kpt #: 29 total cpu time spent up to now is 92.2 secs Computing kpt #: 30 total cpu time spent up to now is 93.4 secs Computing kpt #: 31 total cpu time spent up to now is 94.7 secs Computing kpt #: 32 total cpu time spent up to now is 96.2 secs Computing kpt #: 33 total cpu time spent up to now is 97.6 secs Computing kpt #: 34 total cpu time spent up to now is 99.2 secs Computing kpt #: 35 total cpu time spent up to now is 100.4 secs Computing kpt #: 36 total cpu time spent up to now is 101.6 secs Computing kpt #: 37 total cpu time spent up to now is 102.8 secs Computing kpt #: 38 total cpu time spent up to now is 104.1 secs Computing kpt #: 39 total cpu time spent up to now is 105.4 secs Computing kpt #: 40 total cpu time spent up to now is 106.5 secs Computing kpt #: 41 total cpu time spent up to now is 107.8 secs Computing kpt #: 42 total cpu time spent up to now is 109.0 secs Computing kpt #: 43 total cpu time spent up to now is 110.1 secs Computing kpt #: 44 total cpu time spent up to now is 111.5 secs Computing kpt #: 45 total cpu time spent up to now is 112.7 secs Computing kpt #: 46 total cpu time spent up to now is 113.9 secs Computing kpt #: 47 total cpu time spent up to now is 115.1 secs Computing kpt #: 48 total cpu time spent up to now is 116.4 secs Computing kpt #: 49 total cpu time spent up to now is 117.8 secs Computing kpt #: 50 total cpu time spent up to now is 119.1 secs Computing kpt #: 51 total cpu time spent up to now is 120.3 secs Computing kpt #: 52 total cpu time spent up to now is 121.6 secs Computing kpt #: 53 total cpu time spent up to now is 123.0 secs Computing kpt #: 54 total cpu time spent up to now is 124.1 secs Computing kpt #: 55 total cpu time spent up to now is 125.3 secs Computing kpt #: 56 total cpu time spent up to now is 126.7 secs Computing kpt #: 57 total cpu time spent up to now is 127.8 secs Computing kpt #: 58 total cpu time spent up to now is 129.0 secs Computing kpt #: 59 total cpu time spent up to now is 130.4 secs Computing kpt #: 60 total cpu time spent up to now is 131.5 secs Computing kpt #: 61 total cpu time spent up to now is 132.9 secs Computing kpt #: 62 total cpu time spent up to now is 134.1 secs Computing kpt #: 63 total cpu time spent up to now is 135.3 secs Computing kpt #: 64 total cpu time spent up to now is 136.4 secs Computing kpt #: 65 total cpu time spent up to now is 137.6 secs Computing kpt #: 66 total cpu time spent up to now is 139.0 secs Computing kpt #: 67 total cpu time spent up to now is 140.4 secs Computing kpt #: 68 total cpu time spent up to now is 141.8 secs Computing kpt #: 69 total cpu time spent up to now is 143.1 secs Computing kpt #: 70 total cpu time spent up to now is 144.5 secs Computing kpt #: 71 total cpu time spent up to now is 145.9 secs Computing kpt #: 72 total cpu time spent up to now is 147.3 secs Computing kpt #: 73 total cpu time spent up to now is 148.7 secs Computing kpt #: 74 total cpu time spent up to now is 150.3 secs Computing kpt #: 75 total cpu time spent up to now is 152.1 secs Computing kpt #: 76 total cpu time spent up to now is 153.7 secs Computing kpt #: 77 total cpu time spent up to now is 155.3 secs Computing kpt #: 78 total cpu time spent up to now is 157.3 secs Computing kpt #: 79 total cpu time spent up to now is 159.3 secs Computing kpt #: 80 total cpu time spent up to now is 161.5 secs Computing kpt #: 81 total cpu time spent up to now is 163.6 secs Computing kpt #: 82 total cpu time spent up to now is 166.0 secs Computing kpt #: 83 total cpu time spent up to now is 168.2 secs Computing kpt #: 84 total cpu time spent up to now is 170.6 secs Computing kpt #: 85 total cpu time spent up to now is 173.0 secs Computing kpt #: 86 total cpu time spent up to now is 175.6 secs Computing kpt #: 87 total cpu time spent up to now is 178.4 secs Computing kpt #: 88 total cpu time spent up to now is 180.6 secs Computing kpt #: 89 total cpu time spent up to now is 183.4 secs Computing kpt #: 90 total cpu time spent up to now is 186.2 secs Computing kpt #: 91 total cpu time spent up to now is 189.2 secs Computing kpt #: 92 total cpu time spent up to now is 192.0 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 195.1 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.3 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 201.5 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 204.6 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 207.7 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 210.8 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 214.0 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 216.9 secs Computing kpt #: 101 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 220.3 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 224.3 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 227.7 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 231.0 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 234.1 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 237.2 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 240.4 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 243.5 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 246.6 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 249.6 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 252.7 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 256.0 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 259.0 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 262.1 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 265.2 secs Computing kpt #: 116 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 268.3 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 271.4 secs Computing kpt #: 118 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 274.5 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 277.6 secs Computing kpt #: 120 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 280.7 secs Computing kpt #: 121 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 283.8 secs Computing kpt #: 122 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 287.0 secs Computing kpt #: 123 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 290.1 secs Computing kpt #: 124 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 293.2 secs Computing kpt #: 125 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 296.5 secs Computing kpt #: 126 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 299.7 secs Computing kpt #: 127 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 302.9 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 306.0 secs Computing kpt #: 129 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 309.1 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 312.2 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 315.3 secs Computing kpt #: 132 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 318.4 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 321.5 secs Computing kpt #: 134 total cpu time spent up to now is 323.2 secs Computing kpt #: 135 total cpu time spent up to now is 325.4 secs Computing kpt #: 136 total cpu time spent up to now is 327.6 secs Computing kpt #: 137 total cpu time spent up to now is 329.2 secs Computing kpt #: 138 total cpu time spent up to now is 330.7 secs Computing kpt #: 139 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 334.2 secs Computing kpt #: 140 total cpu time spent up to now is 336.4 secs Computing kpt #: 141 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 339.6 secs Computing kpt #: 142 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 343.0 secs Computing kpt #: 143 total cpu time spent up to now is 344.5 secs Computing kpt #: 144 total cpu time spent up to now is 346.1 secs Computing kpt #: 145 total cpu time spent up to now is 347.6 secs Computing kpt #: 146 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 350.8 secs Computing kpt #: 147 total cpu time spent up to now is 352.2 secs Computing kpt #: 148 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 355.7 secs Computing kpt #: 149 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 358.9 secs Computing kpt #: 150 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 362.0 secs Computing kpt #: 151 total cpu time spent up to now is 363.4 secs Computing kpt #: 152 total cpu time spent up to now is 364.8 secs Computing kpt #: 153 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 368.1 secs Computing kpt #: 154 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 371.3 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 374.5 secs Computing kpt #: 156 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 377.7 secs Computing kpt #: 157 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 380.6 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 383.8 secs Computing kpt #: 159 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 387.0 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 390.0 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 393.2 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 396.3 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 399.5 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 402.7 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 405.8 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 409.0 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 412.4 secs Computing kpt #: 168 total cpu time spent up to now is 413.8 secs Computing kpt #: 169 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 416.9 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 419.9 secs Computing kpt #: 171 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 423.0 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 426.2 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 429.5 secs Computing kpt #: 174 total cpu time spent up to now is 432.2 secs Computing kpt #: 175 total cpu time spent up to now is 434.5 secs Computing kpt #: 176 total cpu time spent up to now is 437.3 secs Computing kpt #: 177 total cpu time spent up to now is 440.1 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 443.3 secs Computing kpt #: 179 total cpu time spent up to now is 445.4 secs Computing kpt #: 180 total cpu time spent up to now is 447.1 secs Computing kpt #: 181 total cpu time spent up to now is 448.8 secs Computing kpt #: 182 total cpu time spent up to now is 450.4 secs Computing kpt #: 183 total cpu time spent up to now is 452.4 secs Computing kpt #: 184 total cpu time spent up to now is 453.7 secs Computing kpt #: 185 total cpu time spent up to now is 455.3 secs Computing kpt #: 186 total cpu time spent up to now is 457.0 secs Computing kpt #: 187 total cpu time spent up to now is 458.3 secs Computing kpt #: 188 total cpu time spent up to now is 459.8 secs Computing kpt #: 189 total cpu time spent up to now is 461.4 secs Computing kpt #: 190 total cpu time spent up to now is 462.6 secs Computing kpt #: 191 total cpu time spent up to now is 463.9 secs Computing kpt #: 192 total cpu time spent up to now is 465.2 secs Computing kpt #: 193 total cpu time spent up to now is 466.4 secs Computing kpt #: 194 total cpu time spent up to now is 467.7 secs Computing kpt #: 195 total cpu time spent up to now is 468.9 secs Computing kpt #: 196 total cpu time spent up to now is 470.1 secs Computing kpt #: 197 total cpu time spent up to now is 471.4 secs Computing kpt #: 198 total cpu time spent up to now is 472.6 secs Computing kpt #: 199 total cpu time spent up to now is 473.8 secs Computing kpt #: 200 total cpu time spent up to now is 475.0 secs Computing kpt #: 201 total cpu time spent up to now is 476.1 secs Computing kpt #: 202 total cpu time spent up to now is 477.3 secs Computing kpt #: 203 total cpu time spent up to now is 478.5 secs Computing kpt #: 204 total cpu time spent up to now is 479.8 secs Computing kpt #: 205 total cpu time spent up to now is 481.1 secs Computing kpt #: 206 total cpu time spent up to now is 482.3 secs Computing kpt #: 207 total cpu time spent up to now is 483.5 secs Computing kpt #: 208 total cpu time spent up to now is 484.7 secs Computing kpt #: 209 total cpu time spent up to now is 485.8 secs Computing kpt #: 210 total cpu time spent up to now is 486.9 secs Computing kpt #: 211 total cpu time spent up to now is 488.1 secs Computing kpt #: 212 total cpu time spent up to now is 489.3 secs Computing kpt #: 213 total cpu time spent up to now is 490.4 secs Computing kpt #: 214 total cpu time spent up to now is 491.5 secs Computing kpt #: 215 total cpu time spent up to now is 492.6 secs Computing kpt #: 216 total cpu time spent up to now is 493.6 secs Computing kpt #: 217 total cpu time spent up to now is 494.7 secs Computing kpt #: 218 total cpu time spent up to now is 495.7 secs Computing kpt #: 219 total cpu time spent up to now is 496.7 secs Computing kpt #: 220 total cpu time spent up to now is 497.7 secs Computing kpt #: 221 total cpu time spent up to now is 498.7 secs Computing kpt #: 222 total cpu time spent up to now is 499.7 secs Computing kpt #: 223 total cpu time spent up to now is 500.8 secs Computing kpt #: 224 total cpu time spent up to now is 501.8 secs Computing kpt #: 225 total cpu time spent up to now is 502.9 secs Computing kpt #: 226 total cpu time spent up to now is 503.8 secs Computing kpt #: 227 total cpu time spent up to now is 504.8 secs Computing kpt #: 228 total cpu time spent up to now is 505.9 secs Computing kpt #: 229 total cpu time spent up to now is 506.9 secs Computing kpt #: 230 total cpu time spent up to now is 507.9 secs Computing kpt #: 231 total cpu time spent up to now is 508.9 secs Computing kpt #: 232 total cpu time spent up to now is 509.9 secs Computing kpt #: 233 total cpu time spent up to now is 510.8 secs Computing kpt #: 234 total cpu time spent up to now is 511.8 secs Computing kpt #: 235 total cpu time spent up to now is 512.8 secs Computing kpt #: 236 total cpu time spent up to now is 514.3 secs Computing kpt #: 237 total cpu time spent up to now is 515.4 secs Computing kpt #: 238 total cpu time spent up to now is 516.4 secs Computing kpt #: 239 total cpu time spent up to now is 517.6 secs Computing kpt #: 240 total cpu time spent up to now is 518.7 secs Computing kpt #: 241 total cpu time spent up to now is 520.1 secs Computing kpt #: 242 total cpu time spent up to now is 521.7 secs Computing kpt #: 243 total cpu time spent up to now is 523.6 secs Computing kpt #: 244 total cpu time spent up to now is 525.3 secs Computing kpt #: 245 total cpu time spent up to now is 526.7 secs Computing kpt #: 246 total cpu time spent up to now is 527.9 secs Computing kpt #: 247 total cpu time spent up to now is 529.1 secs Computing kpt #: 248 total cpu time spent up to now is 530.6 secs Computing kpt #: 249 total cpu time spent up to now is 532.3 secs Computing kpt #: 250 total cpu time spent up to now is 534.0 secs Computing kpt #: 251 total cpu time spent up to now is 535.6 secs Computing kpt #: 252 total cpu time spent up to now is 537.3 secs Computing kpt #: 253 total cpu time spent up to now is 538.9 secs Computing kpt #: 254 total cpu time spent up to now is 540.8 secs Computing kpt #: 255 total cpu time spent up to now is 542.6 secs Computing kpt #: 256 total cpu time spent up to now is 544.7 secs Computing kpt #: 257 total cpu time spent up to now is 546.6 secs Computing kpt #: 258 total cpu time spent up to now is 548.9 secs Computing kpt #: 259 total cpu time spent up to now is 550.8 secs Computing kpt #: 260 total cpu time spent up to now is 552.8 secs Computing kpt #: 261 total cpu time spent up to now is 554.9 secs Computing kpt #: 262 total cpu time spent up to now is 557.3 secs Computing kpt #: 263 total cpu time spent up to now is 560.0 secs Computing kpt #: 264 total cpu time spent up to now is 562.5 secs Computing kpt #: 265 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 565.8 secs Computing kpt #: 266 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 568.9 secs Computing kpt #: 267 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 572.1 secs Computing kpt #: 268 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 575.3 secs Computing kpt #: 269 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 578.5 secs Computing kpt #: 270 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 581.8 secs Computing kpt #: 271 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 584.9 secs Computing kpt #: 272 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 587.7 secs Computing kpt #: 273 total cpu time spent up to now is 588.8 secs Computing kpt #: 274 total cpu time spent up to now is 590.0 secs Computing kpt #: 275 total cpu time spent up to now is 591.2 secs Computing kpt #: 276 total cpu time spent up to now is 592.4 secs Computing kpt #: 277 total cpu time spent up to now is 593.5 secs Computing kpt #: 278 total cpu time spent up to now is 594.6 secs Computing kpt #: 279 total cpu time spent up to now is 595.9 secs Computing kpt #: 280 total cpu time spent up to now is 597.0 secs Computing kpt #: 281 total cpu time spent up to now is 598.4 secs Computing kpt #: 282 total cpu time spent up to now is 599.5 secs Computing kpt #: 283 total cpu time spent up to now is 600.9 secs Computing kpt #: 284 total cpu time spent up to now is 602.2 secs Computing kpt #: 285 total cpu time spent up to now is 603.4 secs Computing kpt #: 286 total cpu time spent up to now is 604.5 secs Computing kpt #: 287 total cpu time spent up to now is 605.6 secs Computing kpt #: 288 total cpu time spent up to now is 606.8 secs Computing kpt #: 289 total cpu time spent up to now is 607.9 secs Computing kpt #: 290 total cpu time spent up to now is 609.1 secs Computing kpt #: 291 total cpu time spent up to now is 610.3 secs Computing kpt #: 292 total cpu time spent up to now is 611.5 secs Computing kpt #: 293 total cpu time spent up to now is 612.8 secs Computing kpt #: 294 total cpu time spent up to now is 614.0 secs Computing kpt #: 295 total cpu time spent up to now is 615.4 secs Computing kpt #: 296 total cpu time spent up to now is 616.7 secs Computing kpt #: 297 total cpu time spent up to now is 617.8 secs Computing kpt #: 298 total cpu time spent up to now is 619.0 secs Computing kpt #: 299 total cpu time spent up to now is 620.2 secs Computing kpt #: 300 total cpu time spent up to now is 621.6 secs Computing kpt #: 301 total cpu time spent up to now is 622.8 secs Computing kpt #: 302 total cpu time spent up to now is 623.9 secs Computing kpt #: 303 total cpu time spent up to now is 625.2 secs Computing kpt #: 304 total cpu time spent up to now is 626.5 secs Computing kpt #: 305 total cpu time spent up to now is 628.0 secs Computing kpt #: 306 total cpu time spent up to now is 629.6 secs Computing kpt #: 307 total cpu time spent up to now is 631.2 secs Computing kpt #: 308 total cpu time spent up to now is 632.8 secs Computing kpt #: 309 total cpu time spent up to now is 634.5 secs Computing kpt #: 310 total cpu time spent up to now is 636.3 secs Computing kpt #: 311 total cpu time spent up to now is 638.3 secs Computing kpt #: 312 total cpu time spent up to now is 640.4 secs Computing kpt #: 313 total cpu time spent up to now is 642.5 secs Computing kpt #: 314 total cpu time spent up to now is 644.9 secs Computing kpt #: 315 total cpu time spent up to now is 647.5 secs Computing kpt #: 316 total cpu time spent up to now is 650.1 secs Computing kpt #: 317 total cpu time spent up to now is 653.1 secs Computing kpt #: 318 total cpu time spent up to now is 655.9 secs Computing kpt #: 319 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 659.2 secs Computing kpt #: 320 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 662.4 secs Computing kpt #: 321 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 665.5 secs Computing kpt #: 322 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 668.6 secs Computing kpt #: 323 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 671.8 secs Computing kpt #: 324 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 675.0 secs Computing kpt #: 325 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 678.1 secs Computing kpt #: 326 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 681.4 secs Computing kpt #: 327 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 684.6 secs Computing kpt #: 328 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 687.7 secs Computing kpt #: 329 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 690.7 secs ethr = 2.50E-11, avg # of iterations = 60.3 total cpu time spent up to now is 690.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2649 PWs) bands (ev): -45.5862 -45.5862 -22.2900 -22.2900 -21.6346 -21.6346 -21.6334 -21.6334 -13.8966 -13.8966 -6.1528 -6.1528 -5.4951 -5.4951 -5.4941 -5.4941 -0.4328 -0.4328 1.4618 1.4618 1.4620 1.4620 8.3692 8.3692 8.6104 8.6104 8.6116 8.6116 9.5179 9.5179 9.5274 9.5274 9.6146 9.6146 10.4277 10.4277 10.5615 10.5615 10.5994 10.5994 12.8246 12.8246 12.8382 12.8382 12.9117 12.9117 15.1123 15.1127 k = 0.0125-0.0000-0.0000 ( 2659 PWs) bands (ev): -45.5862 -45.5862 -22.2901 -22.2900 -21.6348 -21.6348 -21.6334 -21.6334 -13.8964 -13.8964 -6.1530 -6.1528 -5.4952 -5.4950 -5.4941 -5.4940 -0.4325 -0.4324 1.4621 1.4622 1.4625 1.4626 8.3670 8.3693 8.6073 8.6087 8.6107 8.6117 9.5156 9.5157 9.5240 9.5264 9.6124 9.6146 10.4140 10.4368 10.5473 10.5690 10.5990 10.5994 12.8263 12.8267 12.8393 12.8414 12.9127 12.9142 15.1125 15.1129 k = 0.0250-0.0000-0.0000 ( 2659 PWs) bands (ev): -45.5862 -45.5862 -22.2902 -22.2901 -21.6349 -21.6349 -21.6335 -21.6334 -13.8957 -13.8957 -6.1533 -6.1529 -5.4952 -5.4947 -5.4939 -5.4938 -0.4313 -0.4312 1.4631 1.4631 1.4641 1.4645 8.3624 8.3671 8.5994 8.6033 8.6093 8.6102 9.5088 9.5092 9.5165 9.5209 9.6083 9.6124 10.3959 10.4410 10.5278 10.5695 10.5971 10.5995 12.8299 12.8319 12.8466 12.8494 12.9174 12.9202 15.1123 15.1126 k = 0.0375-0.0000-0.0000 ( 2661 PWs) bands (ev): -45.5862 -45.5862 -22.2904 -22.2902 -21.6351 -21.6351 -21.6336 -21.6335 -13.8947 -13.8947 -6.1537 -6.1532 -5.4950 -5.4943 -5.4935 -5.4935 -0.4294 -0.4292 1.4646 1.4646 1.4670 1.4676 8.3554 8.3625 8.5874 8.5938 8.6067 8.6075 9.4975 9.4984 9.5054 9.5111 9.6021 9.6078 10.3734 10.4393 10.5050 10.5642 10.5932 10.5984 12.8337 12.8380 12.8613 12.8637 12.9264 12.9301 15.1123 15.1127 k = 0.0500-0.0000-0.0000 ( 2661 PWs) bands (ev): -45.5862 -45.5862 -22.2906 -22.2904 -21.6355 -21.6354 -21.6337 -21.6336 -13.8933 -13.8932 -6.1544 -6.1537 -5.4946 -5.4939 -5.4930 -5.4929 -0.4267 -0.4265 1.4668 1.4668 1.4710 1.4718 8.3456 8.3552 8.5716 8.5806 8.6031 8.6038 9.4819 9.4835 9.4912 9.4975 9.5938 9.6005 10.3468 10.4293 10.4819 10.5551 10.5868 10.5943 12.8379 12.8438 12.8828 12.8849 12.9402 12.9444 15.1123 15.1129 k = 0.0625-0.0000-0.0000 ( 2659 PWs) bands (ev): -45.5861 -45.5861 -22.2908 -22.2906 -21.6360 -21.6358 -21.6338 -21.6337 -13.8914 -13.8914 -6.1553 -6.1545 -5.4941 -5.4933 -5.4923 -5.4920 -0.4232 -0.4230 1.4695 1.4695 1.4761 1.4772 8.3325 8.3446 8.5526 8.5643 8.5983 8.5990 9.4626 9.4647 9.4740 9.4803 9.5831 9.5906 10.3161 10.4068 10.4633 10.5433 10.5780 10.5867 12.8424 12.8491 12.9102 12.9123 12.9594 12.9636 15.1123 15.1130 k = 0.0750-0.0001-0.0001 ( 2661 PWs) bands (ev): -45.5861 -45.5861 -22.2911 -22.2909 -21.6367 -21.6364 -21.6338 -21.6337 -13.8892 -13.8891 -6.1567 -6.1556 -5.4933 -5.4926 -5.4913 -5.4906 -0.4191 -0.4188 1.4728 1.4728 1.4824 1.4837 8.3156 8.3301 8.5314 8.5456 8.5923 8.5931 9.4400 9.4425 9.4540 9.4600 9.5700 9.5780 10.2814 10.3723 10.4492 10.5292 10.5667 10.5756 12.8472 12.8540 12.9430 12.9455 12.9840 12.9881 15.1123 15.1132 k = 0.0875-0.0001-0.0001 ( 2657 PWs) bands (ev): -45.5861 -45.5861 -22.2915 -22.2912 -21.6375 -21.6372 -21.6338 -21.6337 -13.8865 -13.8865 -6.1585 -6.1573 -5.4923 -5.4919 -5.4899 -5.4888 -0.4142 -0.4140 1.4767 1.4767 1.4897 1.4913 8.2941 8.3106 8.5091 8.5253 8.5852 8.5860 9.4148 9.4173 9.4316 9.4370 9.5546 9.5627 10.2431 10.3300 10.4362 10.5132 10.5532 10.5612 12.8521 12.8586 12.9804 12.9838 13.0141 13.0183 15.1124 15.1133 k = 0.1000-0.0001-0.0001 ( 2662 PWs) bands (ev): -45.5861 -45.5861 -22.2919 -22.2916 -21.6384 -21.6380 -21.6338 -21.6337 -13.8835 -13.8835 -6.1609 -6.1595 -5.4914 -5.4911 -5.4877 -5.4863 -0.4087 -0.4085 1.4811 1.4811 1.4981 1.4999 8.2674 8.2854 8.4867 8.5045 8.5767 8.5776 9.3874 9.3896 9.4069 9.4117 9.5368 9.5450 10.2013 10.2823 10.4223 10.4954 10.5377 10.5441 12.8570 12.8631 13.0218 13.0265 13.0497 13.0544 15.1124 15.1135 k = 0.1125-0.0001-0.0001 ( 2669 PWs) bands (ev): -45.5860 -45.5860 -22.2924 -22.2920 -21.6394 -21.6390 -21.6338 -21.6337 -13.8802 -13.8801 -6.1639 -6.1624 -5.4903 -5.4901 -5.4848 -5.4830 -0.4026 -0.4023 1.4860 1.4860 1.5075 1.5094 8.2351 8.2536 8.4652 8.4838 8.5669 8.5679 9.3581 9.3598 9.3805 9.3844 9.5169 9.5249 10.1561 10.2302 10.4073 10.4760 10.5204 10.5248 12.8619 12.8675 13.0665 13.0730 13.0906 13.0965 15.1124 15.1136 k = 0.1250-0.0001-0.0001 ( 2666 PWs) bands (ev): -45.5860 -45.5860 -22.2929 -22.2924 -21.6405 -21.6401 -21.6337 -21.6337 -13.8765 -13.8765 -6.1677 -6.1661 -5.4893 -5.4891 -5.4809 -5.4789 -0.3959 -0.3957 1.4914 1.4915 1.5178 1.5200 8.1969 8.2152 8.4452 8.4637 8.5557 8.5567 9.3274 9.3283 9.3527 9.3556 9.4950 9.5027 10.1079 10.1746 10.3910 10.4552 10.5015 10.5040 12.8670 12.8720 13.1141 13.1224 13.1371 13.1440 15.1124 15.1138 k = 0.1375-0.0001-0.0001 ( 2665 PWs) bands (ev): -45.5860 -45.5860 -22.2934 -22.2929 -21.6417 -21.6412 -21.6337 -21.6336 -13.8726 -13.8725 -6.1724 -6.1706 -5.4881 -5.4880 -5.4759 -5.4738 -0.3887 -0.3885 1.4973 1.4974 1.5290 1.5314 8.1530 8.1704 8.4265 8.4443 8.5429 8.5441 9.2956 9.2956 9.3240 9.3258 9.4713 9.4787 10.0570 10.1161 10.3736 10.4331 10.4814 10.4820 12.8720 12.8766 13.1644 13.1738 13.1889 13.1963 15.1124 15.1139 k = 0.1500-0.0001-0.0001 ( 2665 PWs) bands (ev): -45.5859 -45.5859 -22.2940 -22.2935 -21.6430 -21.6425 -21.6336 -21.6336 -13.8683 -13.8682 -6.1780 -6.1761 -5.4870 -5.4869 -5.4699 -5.4676 -0.3811 -0.3808 1.5036 1.5037 1.5409 1.5435 8.1038 8.1200 8.4089 8.4255 8.5287 8.5299 9.2619 9.2632 9.2947 9.2953 9.4461 9.4532 10.0037 10.0552 10.3552 10.4101 10.4592 10.4603 12.8772 12.8814 13.2176 13.2273 13.2451 13.2524 15.1124 15.1141 k = 0.1625-0.0001-0.0001 ( 2661 PWs) bands (ev): -45.5859 -45.5859 -22.2945 -22.2940 -21.6443 -21.6438 -21.6335 -21.6335 -13.8638 -13.8637 -6.1845 -6.1826 -5.4857 -5.4857 -5.4627 -5.4602 -0.3730 -0.3728 1.5104 1.5104 1.5537 1.5565 8.0500 8.0647 8.3919 8.4072 8.5129 8.5142 9.2276 9.2304 9.2645 9.2652 9.4198 9.4263 9.9485 9.9925 10.3361 10.3863 10.4360 10.4384 12.8825 12.8863 13.2734 13.2832 13.3045 13.3116 15.1124 15.1142 k = 0.1750-0.0001-0.0001 ( 2665 PWs) bands (ev): -45.5859 -45.5859 -22.2952 -22.2946 -21.6458 -21.6452 -21.6334 -21.6334 -13.8590 -13.8590 -6.1921 -6.1901 -5.4844 -5.4844 -5.4543 -5.4517 -0.3646 -0.3644 1.5175 1.5175 1.5671 1.5701 7.9921 8.0053 8.3751 8.3890 8.4954 8.4969 9.1932 9.1975 9.2339 9.2359 9.3924 9.3984 9.8919 9.9286 10.3163 10.3619 10.4125 10.4159 12.8880 12.8915 13.3317 13.3414 13.3662 13.3731 15.1124 15.1143 k = 0.1875-0.0001-0.0001 ( 2665 PWs) bands (ev): -45.5858 -45.5858 -22.2958 -22.2953 -21.6472 -21.6466 -21.6333 -21.6333 -13.8541 -13.8540 -6.2007 -6.1986 -5.4831 -5.4830 -5.4447 -5.4420 -0.3558 -0.3557 1.5249 1.5249 1.5811 1.5842 7.9309 7.9427 8.3582 8.3707 8.4763 8.4779 9.1587 9.1648 9.2036 9.2070 9.3644 9.3698 9.8343 9.8639 10.2960 10.3373 10.3889 10.3931 12.8935 12.8967 13.3920 13.4017 13.4297 13.4365 15.1123 15.1144 k = 0.2000-0.0001-0.0001 ( 2671 PWs) bands (ev): -45.5858 -45.5858 -22.2965 -22.2959 -21.6488 -21.6481 -21.6333 -21.6332 -13.8490 -13.8489 -6.2102 -6.2080 -5.4817 -5.4817 -5.4339 -5.4311 -0.3469 -0.3468 1.5326 1.5326 1.5956 1.5989 7.8670 7.8775 8.3410 8.3522 8.4557 8.4574 9.1246 9.1326 9.1739 9.1788 9.3360 9.3407 9.7763 9.7990 10.2755 10.3126 10.3654 10.3700 12.8992 12.9022 13.4541 13.4636 13.4945 13.5011 15.1123 15.1144 k = 0.2125-0.0002-0.0002 ( 2669 PWs) bands (ev): -45.5857 -45.5857 -22.2972 -22.2966 -21.6503 -21.6497 -21.6332 -21.6331 -13.8437 -13.8436 -6.2206 -6.2184 -5.4803 -5.4802 -5.4220 -5.4191 -0.3377 -0.3376 1.5405 1.5406 1.6105 1.6140 7.8009 7.8102 8.3233 8.3333 8.4336 8.4354 9.0911 9.1010 9.1449 9.1514 9.3076 9.3115 9.7182 9.7343 10.2548 10.2881 10.3420 10.3468 12.9050 12.9077 13.5173 13.5267 13.5601 13.5666 15.1122 15.1144 k = 0.2250-0.0002-0.0002 ( 2669 PWs) bands (ev): -45.5857 -45.5857 -22.2979 -22.2973 -21.6519 -21.6512 -21.6331 -21.6330 -13.8383 -13.8382 -6.2318 -6.2297 -5.4788 -5.4788 -5.4090 -5.4061 -0.3284 -0.3284 1.5486 1.5487 1.6258 1.6294 7.7334 7.7416 8.3050 8.3138 8.4102 8.4120 9.0584 9.0702 9.1168 9.1250 9.2794 9.2825 9.6606 9.6705 10.2341 10.2637 10.3188 10.3237 12.9109 12.9134 13.5815 13.5907 13.6261 13.6325 15.1120 15.1144 k = 0.2375-0.0002-0.0002 ( 2669 PWs) bands (ev): -45.5856 -45.5856 -22.2986 -22.2980 -21.6534 -21.6528 -21.6330 -21.6329 -13.8328 -13.8327 -6.2438 -6.2417 -5.4773 -5.4773 -5.3950 -5.3921 -0.3191 -0.3190 1.5569 1.5570 1.6413 1.6451 7.6648 7.6721 8.2862 8.2939 8.3855 8.3874 9.0266 9.0404 9.0895 9.0996 9.2518 9.2538 9.6038 9.6078 10.2135 10.2398 10.2960 10.3008 12.9168 12.9191 13.6460 13.6551 13.6921 13.6985 15.1118 15.1144 k = 0.2500-0.0002-0.0002 ( 2671 PWs) bands (ev): -45.5856 -45.5856 -22.2993 -22.2987 -21.6550 -21.6543 -21.6329 -21.6329 -13.8273 -13.8272 -6.2564 -6.2543 -5.4759 -5.4758 -5.3802 -5.3773 -0.3098 -0.3097 1.5653 1.5653 1.6570 1.6608 7.5958 7.6022 8.2667 8.2735 8.3598 8.3617 8.9960 9.0115 9.0630 9.0750 9.2249 9.2258 9.5468 9.5484 10.1932 10.2164 10.2735 10.2782 12.9228 12.9250 13.7106 13.7195 13.7578 13.7641 15.1116 15.1143 k = 0.2625-0.0002-0.0002 ( 2677 PWs) bands (ev): -45.5855 -45.5855 -22.3001 -22.2995 -21.6566 -21.6559 -21.6328 -21.6328 -13.8218 -13.8217 -6.2695 -6.2674 -5.4744 -5.4744 -5.3647 -5.3619 -0.3005 -0.3004 1.5737 1.5738 1.6727 1.6766 7.5268 7.5325 8.2468 8.2526 8.3334 8.3353 8.9665 8.9838 9.0372 9.0514 9.1986 9.1990 9.4878 9.4946 10.1731 10.1936 10.2516 10.2560 12.9287 12.9308 13.7748 13.7834 13.8228 13.8291 15.1114 15.1142 k = 0.2750-0.0002-0.0002 ( 2677 PWs) bands (ev): -45.5855 -45.5855 -22.3008 -22.3002 -21.6582 -21.6575 -21.6327 -21.6327 -13.8163 -13.8162 -6.2829 -6.2809 -5.4729 -5.4729 -5.3486 -5.3458 -0.2914 -0.2911 1.5821 1.5822 1.6884 1.6924 7.4583 7.4634 8.2265 8.2314 8.3064 8.3083 8.9383 8.9571 9.0121 9.0285 9.1725 9.1743 9.4313 9.4429 10.1535 10.1715 10.2302 10.2345 12.9347 12.9366 13.8382 13.8467 13.8868 13.8931 15.1111 15.1140 k = 0.2875-0.0002-0.0002 ( 2679 PWs) bands (ev): -45.5855 -45.5855 -22.3015 -22.3009 -21.6597 -21.6590 -21.6326 -21.6326 -13.8108 -13.8107 -6.2965 -6.2946 -5.4715 -5.4715 -5.3322 -5.3295 -0.2824 -0.2821 1.5905 1.5905 1.7040 1.7080 7.3908 7.3954 8.2060 8.2099 8.2791 8.2810 8.9114 8.9316 8.9876 9.0061 9.1475 9.1509 9.3778 9.3936 10.1344 10.1502 10.2096 10.2135 12.9406 12.9424 13.9006 13.9088 13.9495 13.9557 15.1108 15.1138 k = 0.3000-0.0002-0.0002 ( 2685 PWs) bands (ev): -45.5854 -45.5854 -22.3023 -22.3017 -21.6612 -21.6606 -21.6325 -21.6325 -13.8054 -13.8053 -6.3103 -6.3084 -5.4701 -5.4700 -5.3155 -5.3129 -0.2736 -0.2732 1.5987 1.5988 1.7193 1.7233 7.3247 7.3288 8.1853 8.1885 8.2518 8.2536 8.8859 8.9072 8.9635 8.9842 9.1237 9.1290 9.3276 9.3470 10.1160 10.1298 10.1897 10.1934 12.9465 12.9481 13.9615 13.9694 14.0105 14.0167 15.1104 15.1135 k = 0.3125-0.0002-0.0002 ( 2679 PWs) bands (ev): -45.5854 -45.5854 -22.3029 -22.3023 -21.6626 -21.6620 -21.6325 -21.6324 -13.8002 -13.8001 -6.3239 -6.3222 -5.4687 -5.4686 -5.2988 -5.2962 -0.2650 -0.2647 1.6068 1.6068 1.7343 1.7383 7.2605 7.2641 8.1646 8.1671 8.2248 8.2266 8.8617 8.8839 8.9398 8.9625 9.1011 9.1086 9.2813 9.3035 10.0982 10.1102 10.1706 10.1740 12.9522 12.9537 14.0206 14.0282 14.0696 14.0757 15.1100 15.1132 k = 0.3250-0.0002-0.0002 ( 2679 PWs) bands (ev): -45.5853 -45.5853 -22.3036 -22.3030 -21.6640 -21.6634 -21.6324 -21.6324 -13.7951 -13.7950 -6.3374 -6.3357 -5.4673 -5.4673 -5.2821 -5.2797 -0.2568 -0.2564 1.6146 1.6147 1.7489 1.7528 7.1985 7.2018 8.1442 8.1460 8.1984 8.2000 8.8388 8.8618 8.9167 8.9409 9.0796 9.0895 9.2393 9.2632 10.0812 10.0916 10.1525 10.1556 12.9577 12.9591 14.0776 14.0848 14.1265 14.1325 15.1096 15.1128 k = 0.3375-0.0002-0.0002 ( 2677 PWs) bands (ev): -45.5853 -45.5853 -22.3042 -22.3037 -21.6653 -21.6647 -21.6323 -21.6323 -13.7902 -13.7901 -6.3505 -6.3490 -5.4660 -5.4660 -5.2658 -5.2635 -0.2489 -0.2485 1.6222 1.6223 1.7629 1.7668 7.1391 7.1420 8.1242 8.1255 8.1727 8.1741 8.8173 8.8407 8.8940 8.9192 9.0592 9.0716 9.2021 9.2265 10.0651 10.0740 10.1354 10.1382 12.9631 12.9644 14.1322 14.1390 14.1809 14.1868 15.1091 15.1123 k = 0.3500-0.0003-0.0003 ( 2671 PWs) bands (ev): -45.5852 -45.5852 -22.3048 -22.3043 -21.6665 -21.6659 -21.6322 -21.6322 -13.7855 -13.7854 -6.3632 -6.3617 -5.4648 -5.4648 -5.2499 -5.2477 -0.2414 -0.2410 1.6295 1.6296 1.7764 1.7801 7.0827 7.0853 8.1048 8.1056 8.1480 8.1493 8.7971 8.8208 8.8720 8.8973 9.0397 9.0548 9.1698 9.1935 10.0498 10.0575 10.1194 10.1219 12.9682 12.9694 14.1840 14.1905 14.2325 14.2383 15.1085 15.1118 k = 0.3625-0.0003-0.0003 ( 2669 PWs) bands (ev): -45.5852 -45.5852 -22.3053 -22.3049 -21.6677 -21.6671 -21.6321 -21.6321 -13.7810 -13.7810 -6.3753 -6.3740 -5.4636 -5.4636 -5.2346 -5.2325 -0.2344 -0.2339 1.6364 1.6365 1.7892 1.7927 7.0295 7.0319 8.0862 8.0865 8.1245 8.1257 8.7784 8.8021 8.8507 8.8754 9.0212 9.0390 9.1425 9.1644 10.0356 10.0422 10.1044 10.1067 12.9731 12.9741 14.2329 14.2390 14.2812 14.2868 15.1080 15.1112 k = 0.3750-0.0003-0.0003 ( 2665 PWs) bands (ev): -45.5852 -45.5852 -22.3058 -22.3054 -21.6687 -21.6682 -21.6320 -21.6320 -13.7769 -13.7768 -6.3867 -6.3855 -5.4625 -5.4625 -5.2200 -5.2181 -0.2278 -0.2273 1.6429 1.6429 1.8012 1.8045 6.9800 6.9821 8.0685 8.0685 8.1024 8.1035 8.7610 8.7846 8.8304 8.8535 9.0040 9.0239 9.1198 9.1392 10.0224 10.0280 10.0906 10.0926 12.9776 12.9786 14.2785 14.2842 14.3266 14.3320 15.1074 15.1106 k = 0.3875-0.0003-0.0003 ( 2663 PWs) bands (ev): -45.5851 -45.5851 -22.3063 -22.3059 -21.6697 -21.6693 -21.6320 -21.6320 -13.7730 -13.7730 -6.3974 -6.3963 -5.4615 -5.4615 -5.2064 -5.2047 -0.2217 -0.2212 1.6489 1.6489 1.8123 1.8154 6.9343 6.9362 8.0517 8.0519 8.0820 8.0828 8.7451 8.7683 8.8113 8.8320 8.9884 9.0095 9.1012 9.1177 10.0103 10.0150 10.0780 10.0798 12.9819 12.9828 14.3206 14.3258 14.3685 14.3736 15.1067 15.1098 k = 0.4000-0.0003-0.0003 ( 2664 PWs) bands (ev): -45.5851 -45.5851 -22.3068 -22.3064 -21.6707 -21.6703 -21.6319 -21.6319 -13.7695 -13.7694 -6.4072 -6.4062 -5.4606 -5.4606 -5.1938 -5.1922 -0.2162 -0.2157 1.6544 1.6544 1.8225 1.8254 6.8928 6.8944 8.0362 8.0367 8.0633 8.0640 8.7307 8.7532 8.7935 8.8112 8.9745 8.9960 9.0862 9.0997 9.9994 10.0033 10.0667 10.0682 12.9858 12.9866 14.3590 14.3637 14.4067 14.4115 15.1061 15.1091 k = 0.4125-0.0003-0.0003 ( 2670 PWs) bands (ev): -45.5851 -45.5851 -22.3072 -22.3069 -21.6715 -21.6712 -21.6319 -21.6319 -13.7663 -13.7663 -6.4160 -6.4151 -5.4598 -5.4598 -5.1823 -5.1809 -0.2112 -0.2108 1.6594 1.6594 1.8317 1.8343 6.8556 6.8570 8.0223 8.0228 8.0465 8.0470 8.7180 8.7395 8.7773 8.7916 8.9626 8.9833 9.0742 9.0850 9.9896 9.9928 10.0566 10.0579 12.9893 12.9900 14.3934 14.3976 14.4410 14.4454 15.1055 15.1083 k = 0.4250-0.0003-0.0003 ( 2675 PWs) bands (ev): -45.5851 -45.5851 -22.3076 -22.3073 -21.6723 -21.6719 -21.6319 -21.6319 -13.7635 -13.7635 -6.4238 -6.4231 -5.4590 -5.4590 -5.1721 -5.1709 -0.2069 -0.2065 1.6637 1.6638 1.8398 1.8421 6.8229 6.8241 8.0099 8.0104 8.0317 8.0320 8.7069 8.7271 8.7629 8.7738 8.9526 8.9716 9.0645 9.0731 9.9811 9.9837 10.0478 10.0489 12.9924 12.9930 14.4237 14.4274 14.4713 14.4752 15.1049 15.1075 k = 0.4375-0.0003-0.0003 ( 2672 PWs) bands (ev): -45.5850 -45.5850 -22.3079 -22.3076 -21.6729 -21.6726 -21.6318 -21.6318 -13.7611 -13.7611 -6.4305 -6.4299 -5.4584 -5.4584 -5.1633 -5.1623 -0.2031 -0.2028 1.6675 1.6675 1.8468 1.8488 6.7950 6.7960 7.9993 7.9997 8.0190 8.0192 8.6977 8.7159 8.7504 8.7583 8.9446 8.9613 9.0570 9.0636 9.9738 9.9759 10.0404 10.0413 12.9951 12.9955 14.4497 14.4528 14.4973 14.5007 15.1044 15.1067 k = 0.4500-0.0003-0.0003 ( 2672 PWs) bands (ev): -45.5850 -45.5850 -22.3081 -22.3079 -21.6734 -21.6731 -21.6318 -21.6318 -13.7592 -13.7591 -6.4360 -6.4355 -5.4579 -5.4579 -5.1560 -5.1552 -0.2000 -0.1998 1.6706 1.6706 1.8527 1.8543 6.7720 6.7728 7.9904 7.9908 8.0085 8.0087 8.6905 8.7062 8.7400 8.7452 8.9385 8.9523 9.0512 9.0562 9.9679 9.9695 10.0343 10.0350 12.9973 12.9977 14.4712 14.4737 14.5188 14.5217 15.1040 15.1059 k = 0.4625-0.0003-0.0003 ( 2678 PWs) bands (ev): -45.5850 -45.5850 -22.3083 -22.3082 -21.6738 -21.6736 -21.6317 -21.6317 -13.7576 -13.7576 -6.4404 -6.4400 -5.4575 -5.4575 -5.1502 -5.1496 -0.1976 -0.1974 1.6731 1.6731 1.8573 1.8585 6.7539 6.7545 7.9835 7.9838 8.0003 8.0004 8.6853 8.6978 8.7318 8.7350 8.9342 8.9449 9.0470 9.0505 9.9633 9.9645 10.0296 10.0301 12.9990 12.9993 14.4882 14.4901 14.5359 14.5381 15.1037 15.1052 k = 0.4750-0.0003-0.0003 ( 2678 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3084 -21.6741 -21.6740 -21.6317 -21.6317 -13.7565 -13.7565 -6.4435 -6.4432 -5.4572 -5.4572 -5.1459 -5.1455 -0.1959 -0.1957 1.6748 1.6748 1.8607 1.8615 6.7410 6.7414 7.9785 7.9787 7.9944 7.9944 8.6822 8.6909 8.7260 8.7277 8.9318 8.9390 9.0442 9.0465 9.9600 9.9608 10.0262 10.0265 13.0003 13.0005 14.5004 14.5017 14.5482 14.5497 15.1036 15.1046 k = 0.4875-0.0004-0.0004 ( 2667 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3084 -21.6741 -21.6741 -21.6317 -21.6317 -13.7558 -13.7558 -6.4453 -6.4452 -5.4570 -5.4570 -5.1433 -5.1431 -0.1948 -0.1947 1.6759 1.6759 1.8629 1.8633 6.7333 6.7335 7.9755 7.9756 7.9909 7.9909 8.6813 8.6857 8.7225 8.7233 8.9311 8.9347 9.0428 9.0439 9.9581 9.9585 10.0242 10.0244 13.0011 13.0012 14.5080 14.5086 14.5559 14.5566 15.1036 15.1041 k = 0.5000-0.0004-0.0004 ( 2666 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3085 -21.6742 -21.6742 -21.6317 -21.6317 -13.7556 -13.7556 -6.4459 -6.4459 -5.4570 -5.4570 -5.1424 -5.1424 -0.1944 -0.1944 1.6763 1.6763 1.8637 1.8637 6.7308 6.7308 7.9745 7.9745 7.9897 7.9897 8.6825 8.6825 8.7216 8.7216 8.9320 8.9320 9.0427 9.0427 9.9576 9.9576 10.0236 10.0236 13.0014 13.0014 14.5107 14.5107 14.5587 14.5587 15.1038 15.1038 k = 0.5000-0.0004-0.0004 ( 2666 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3085 -21.6742 -21.6742 -21.6317 -21.6317 -13.7556 -13.7556 -6.4459 -6.4459 -5.4570 -5.4570 -5.1424 -5.1424 -0.1944 -0.1944 1.6763 1.6763 1.8637 1.8637 6.7308 6.7308 7.9745 7.9745 7.9897 7.9897 8.6825 8.6825 8.7216 8.7216 8.9320 8.9320 9.0427 9.0427 9.9576 9.9576 10.0236 10.0236 13.0014 13.0014 14.5107 14.5107 14.5587 14.5587 15.1038 15.1038 k = 0.5000 0.0085-0.0093 ( 2666 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3085 -21.6742 -21.6741 -21.6318 -21.6317 -13.7555 -13.7555 -6.4452 -6.4450 -5.4569 -5.4567 -5.1429 -5.1427 -0.1956 -0.1935 1.6743 1.6780 1.8625 1.8635 6.7303 6.7307 7.9718 7.9761 7.9881 7.9921 8.6609 8.6789 8.7055 8.7181 8.9221 8.9716 9.0285 9.0722 9.9386 9.9599 10.0161 10.0383 13.0028 13.0045 14.5101 14.5112 14.5582 14.5592 15.1072 15.1081 k = 0.5000 0.0175-0.0182 ( 2678 PWs) bands (ev): -45.5850 -45.5850 -22.3087 -22.3086 -21.6743 -21.6742 -21.6320 -21.6318 -13.7551 -13.7551 -6.4428 -6.4425 -5.4565 -5.4561 -5.1443 -5.1439 -0.1973 -0.1930 1.6722 1.6796 1.8598 1.8619 6.7291 6.7299 7.9684 7.9756 7.9882 7.9948 8.6174 8.6498 8.6741 8.7053 8.9420 9.0246 9.0324 9.1128 9.9112 9.9408 10.0203 10.0517 13.0086 13.0121 14.5094 14.5115 14.5578 14.5598 15.1185 15.1201 k = 0.5000 0.0264-0.0271 ( 2684 PWs) bands (ev): -45.5850 -45.5850 -22.3089 -22.3087 -21.6744 -21.6743 -21.6323 -21.6320 -13.7544 -13.7544 -6.4388 -6.4383 -5.4558 -5.4551 -5.1464 -5.1459 -0.1992 -0.1928 1.6699 1.6809 1.8557 1.8588 6.7272 6.7284 7.9644 7.9729 7.9900 7.9976 8.5614 8.5925 8.6487 8.6856 8.9775 9.0472 9.0864 9.1606 9.8783 9.9100 10.0270 10.0613 13.0190 13.0240 14.5088 14.5117 14.5576 14.5605 15.1373 15.1397 k = 0.5000 0.0353-0.0361 ( 2676 PWs) bands (ev): -45.5850 -45.5850 -22.3090 -22.3088 -21.6745 -21.6743 -21.6326 -21.6323 -13.7535 -13.7535 -6.4331 -6.4325 -5.4547 -5.4538 -5.1494 -5.1486 -0.2016 -0.1931 1.6673 1.6819 1.8503 1.8545 6.7248 6.7264 7.9597 7.9689 7.9928 8.0005 8.4984 8.5250 8.6234 8.6615 9.0197 9.0747 9.1473 9.2122 9.8411 9.8730 10.0309 10.0661 13.0339 13.0404 14.5082 14.5118 14.5576 14.5612 15.1635 15.1667 k = 0.5000 0.0442-0.0450 ( 2672 PWs) bands (ev): -45.5849 -45.5849 -22.3092 -22.3089 -21.6747 -21.6744 -21.6331 -21.6326 -13.7523 -13.7523 -6.4258 -6.4251 -5.4533 -5.4521 -5.1531 -5.1522 -0.2044 -0.1938 1.6642 1.6824 1.8438 1.8490 6.7218 6.7237 7.9540 7.9638 7.9960 8.0034 8.4311 8.4538 8.5975 8.6354 9.0653 9.1094 9.2079 9.2656 9.8001 9.8316 10.0305 10.0659 13.0532 13.0612 14.5078 14.5120 14.5579 14.5621 15.1968 15.2006 k = 0.5000 0.0531-0.0539 ( 2674 PWs) bands (ev): -45.5849 -45.5849 -22.3095 -22.3092 -21.6748 -21.6745 -21.6337 -21.6331 -13.7508 -13.7508 -6.4169 -6.4161 -5.4515 -5.4501 -5.1575 -5.1564 -0.2078 -0.1951 1.6604 1.6820 1.8364 1.8424 6.7182 6.7205 7.9472 7.9577 7.9993 8.0062 8.3613 8.3812 8.5719 8.6088 9.1130 9.1492 9.2672 9.3193 9.7559 9.7866 10.0257 10.0609 13.0770 13.0862 14.5077 14.5124 14.5585 14.5633 15.2368 15.2412 k = 0.5000 0.0620-0.0628 ( 2680 PWs) bands (ev): -45.5849 -45.5849 -22.3099 -22.3095 -21.6750 -21.6747 -21.6343 -21.6337 -13.7491 -13.7491 -6.4064 -6.4054 -5.4494 -5.4478 -5.1626 -5.1613 -0.2117 -0.1970 1.6558 1.6806 1.8283 1.8350 6.7142 6.7168 7.9387 7.9505 8.0026 8.0089 8.2903 8.3087 8.5470 8.5828 9.1622 9.1926 9.3247 9.3725 9.7089 9.7387 10.0166 10.0512 13.1051 13.1154 14.5079 14.5130 14.5596 14.5647 15.2832 15.2880 k = 0.5000 0.0710-0.0717 ( 2678 PWs) bands (ev): -45.5849 -45.5849 -22.3102 -22.3098 -21.6753 -21.6748 -21.6350 -21.6343 -13.7472 -13.7472 -6.3944 -6.3933 -5.4470 -5.4452 -5.1684 -5.1669 -0.2163 -0.1996 1.6500 1.6777 1.8198 1.8270 6.7098 6.7127 7.9280 7.9417 8.0055 8.0113 8.2193 8.2376 8.5231 8.5578 9.2126 9.2386 9.3802 9.4246 9.6596 9.6884 10.0033 10.0371 13.1374 13.1487 14.5087 14.5139 14.5611 14.5665 15.3354 15.3407 k = 0.5000 0.0799-0.0807 ( 2672 PWs) bands (ev): -45.5848 -45.5848 -22.3106 -22.3101 -21.6755 -21.6750 -21.6358 -21.6350 -13.7450 -13.7450 -6.3808 -6.3795 -5.4443 -5.4422 -5.1746 -5.1730 -0.2215 -0.2029 1.6428 1.6728 1.8114 1.8185 6.7050 6.7082 7.9142 7.9306 8.0080 8.0132 8.1499 8.1696 8.5006 8.5343 9.2639 9.2866 9.4332 9.4748 9.6086 9.6368 9.9864 10.0192 13.1738 13.1858 14.5100 14.5153 14.5633 14.5687 15.3931 15.3988 k = 0.5000 0.0888-0.0896 ( 2668 PWs) bands (ev): -45.5848 -45.5848 -22.3111 -22.3105 -21.6757 -21.6752 -21.6367 -21.6358 -13.7426 -13.7426 -6.3657 -6.3643 -5.4412 -5.4390 -5.1813 -5.1795 -0.2276 -0.2071 1.6339 1.6656 1.8034 1.8098 6.7000 6.7034 7.8957 7.9153 8.0097 8.0144 8.0845 8.1067 8.4796 8.5123 9.3157 9.3359 9.4815 9.5202 9.5580 9.5875 9.9664 9.9979 13.2140 13.2267 14.5120 14.5173 14.5661 14.5716 15.4559 15.4618 k = 0.5000 0.0977-0.0985 ( 2672 PWs) bands (ev): -45.5848 -45.5848 -22.3116 -22.3109 -21.6760 -21.6754 -21.6377 -21.6367 -13.7400 -13.7400 -6.3491 -6.3476 -5.4379 -5.4354 -5.1885 -5.1865 -0.2345 -0.2122 1.6231 1.6556 1.7959 1.8010 6.6947 6.6984 7.8700 7.8924 8.0102 8.0143 8.0275 8.0519 8.4600 8.4920 9.3675 9.3859 9.4918 9.5119 9.5492 9.5827 9.9439 9.9740 13.2578 13.2710 14.5146 14.5198 14.5696 14.5752 15.5232 15.5294 k = 0.5000 0.1066-0.1074 ( 2672 PWs) bands (ev): -45.5847 -45.5847 -22.3121 -22.3114 -21.6763 -21.6757 -21.6387 -21.6377 -13.7371 -13.7371 -6.3311 -6.3294 -5.4342 -5.4316 -5.1959 -5.1938 -0.2424 -0.2183 1.6101 1.6427 1.7890 1.7925 6.6893 6.6932 7.8348 7.8568 7.9832 8.0055 8.0104 8.0153 8.4421 8.4733 9.4141 9.4260 9.4539 9.4666 9.5897 9.6241 9.9198 9.9483 13.3050 13.3185 14.5180 14.5231 14.5740 14.5795 15.5947 15.6012 k = 0.5000 0.1155-0.1164 ( 2670 PWs) bands (ev): -45.5847 -45.5847 -22.3127 -22.3119 -21.6766 -21.6759 -21.6398 -21.6387 -13.7341 -13.7341 -6.3116 -6.3099 -5.4303 -5.4274 -5.2036 -5.2013 -0.2512 -0.2254 1.5948 1.6270 1.7819 1.7847 6.6839 6.6879 7.7903 7.8083 7.9540 7.9734 8.0080 8.0114 8.4258 8.4564 9.3809 9.3970 9.4814 9.4941 9.6343 9.6676 9.8948 9.9215 13.3552 13.3690 14.5222 14.5272 14.5793 14.5847 15.6701 15.6767 k = 0.5000 0.1245-0.1253 ( 2668 PWs) bands (ev): -45.5846 -45.5846 -22.3133 -22.3124 -21.6770 -21.6762 -21.6410 -21.6398 -13.7309 -13.7308 -6.2908 -6.2889 -5.4261 -5.4230 -5.2115 -5.2091 -0.2611 -0.2337 1.5773 1.6084 1.7736 1.7783 6.6784 6.6825 7.7399 7.7531 7.9335 7.9480 8.0039 8.0068 8.4110 8.4410 9.3250 9.3405 9.5326 9.5460 9.6778 9.7098 9.8697 9.8946 13.4081 13.4221 14.5274 14.5322 14.5856 14.5909 15.7488 15.7555 k = 0.5000 0.1334-0.1342 ( 2668 PWs) bands (ev): -45.5846 -45.5846 -22.3139 -22.3130 -21.6773 -21.6765 -21.6422 -21.6410 -13.7274 -13.7274 -6.2687 -6.2667 -5.4216 -5.4184 -5.2194 -5.2169 -0.2721 -0.2431 1.5576 1.5875 1.7644 1.7721 6.6731 6.6771 7.6875 7.6966 7.9165 7.9271 7.9977 8.0002 8.3976 8.4273 9.2677 9.2816 9.5856 9.5987 9.7198 9.7502 9.8458 9.8686 13.4635 13.4775 14.5334 14.5381 14.5929 14.5980 15.8305 15.8373 k = 0.5000 0.1423-0.1431 ( 2670 PWs) bands (ev): -45.5845 -45.5845 -22.3146 -22.3137 -21.6777 -21.6769 -21.6435 -21.6422 -13.7239 -13.7238 -6.2453 -6.2432 -5.4168 -5.4135 -5.2273 -5.2247 -0.2843 -0.2538 1.5358 1.5644 1.7546 1.7655 6.6678 6.6718 7.6356 7.6416 7.9007 7.9083 7.9890 7.9913 8.3856 8.4150 9.2100 9.2221 9.6386 9.6516 9.7601 9.7868 9.8250 9.8451 13.5209 13.5349 14.5405 14.5449 14.6011 14.6062 15.9149 15.9217 k = 0.5000 0.1512-0.1520 ( 2670 PWs) bands (ev): -45.5845 -45.5845 -22.3153 -22.3143 -21.6781 -21.6772 -21.6449 -21.6435 -13.7201 -13.7201 -6.2206 -6.2184 -5.4119 -5.4084 -5.2352 -5.2324 -0.2975 -0.2657 1.5122 1.5394 1.7438 1.7579 6.6627 6.6666 7.5862 7.5896 7.8847 7.8905 7.9778 7.9799 8.3748 8.4040 9.1524 9.1624 9.6912 9.7044 9.7942 9.8008 9.8168 9.8397 13.5801 13.5940 14.5486 14.5529 14.6105 14.6154 16.0016 16.0084 k = 0.5000 0.1601-0.1610 ( 2672 PWs) bands (ev): -45.5844 -45.5844 -22.3160 -22.3150 -21.6785 -21.6776 -21.6463 -21.6448 -13.7162 -13.7162 -6.1948 -6.1925 -5.4067 -5.4031 -5.2429 -5.2400 -0.3120 -0.2788 1.4868 1.5127 1.7317 1.7488 6.6578 6.6614 7.5402 7.5415 7.8676 7.8729 7.9638 7.9658 8.3651 8.3943 9.0950 9.1031 9.7427 9.7565 9.7823 9.7995 9.8377 9.8711 13.6408 13.6545 14.5578 14.5619 14.6209 14.6257 16.0902 16.0970 k = 0.5000 0.1690-0.1699 ( 2672 PWs) bands (ev): -45.5844 -45.5844 -22.3167 -22.3157 -21.6789 -21.6780 -21.6477 -21.6462 -13.7122 -13.7122 -6.1679 -6.1655 -5.4013 -5.3975 -5.2503 -5.2473 -0.3275 -0.2931 1.4599 1.4847 1.7180 1.7381 6.6532 6.6565 7.4975 7.4989 7.8488 7.8550 7.9471 7.9491 8.3564 8.3856 9.0383 9.0444 9.7673 9.7809 9.7990 9.8092 9.8735 9.9061 13.7026 13.7161 14.5682 14.5721 14.6324 14.6371 16.1805 16.1872 k = 0.5000 0.1779-0.1788 ( 2672 PWs) bands (ev): -45.5843 -45.5843 -22.3175 -22.3165 -21.6793 -21.6784 -21.6492 -21.6477 -13.7080 -13.7080 -6.1399 -6.1375 -5.3957 -5.3918 -5.2575 -5.2544 -0.3443 -0.3087 1.4317 1.4554 1.7026 1.7253 6.6487 6.6517 7.4588 7.4621 7.8282 7.8360 7.9276 7.9299 8.3484 8.3778 8.9824 8.9867 9.7587 9.7721 9.8465 9.8602 9.9083 9.9410 13.7652 13.7785 14.5796 14.5834 14.6450 14.6496 16.2721 16.2788 k = 0.5000 0.1869-0.1877 ( 2664 PWs) bands (ev): -45.5843 -45.5843 -22.3183 -22.3172 -21.6797 -21.6787 -21.6507 -21.6491 -13.7038 -13.7038 -6.1110 -6.1085 -5.3899 -5.3859 -5.2642 -5.2611 -0.3621 -0.3255 1.4024 1.4251 1.6851 1.7102 6.6445 6.6470 7.4254 7.4307 7.8056 7.8153 7.9056 7.9084 8.3412 8.3709 8.9279 8.9306 9.7540 9.7659 9.8950 9.9102 9.9423 9.9755 13.8284 13.8414 14.5923 14.5959 14.6586 14.6631 16.3648 16.3714 k = 0.5000 0.1958-0.1967 ( 2662 PWs) bands (ev): -45.5842 -45.5842 -22.3191 -22.3180 -21.6801 -21.6791 -21.6522 -21.6506 -13.6994 -13.6994 -6.0811 -6.0785 -5.3840 -5.3799 -5.2706 -5.2673 -0.3810 -0.3435 1.3720 1.3939 1.6653 1.6927 6.6404 6.6425 7.3975 7.4049 7.7807 7.7925 7.8813 7.8848 8.3345 8.3647 8.8750 8.8763 9.7539 9.7644 9.9416 9.9583 9.9762 10.0100 13.8919 13.9046 14.6061 14.6096 14.6732 14.6777 16.4582 16.4646 k = 0.5000 0.2047-0.2056 ( 2662 PWs) bands (ev): -45.5841 -45.5841 -22.3199 -22.3188 -21.6806 -21.6796 -21.6538 -21.6522 -13.6950 -13.6950 -6.0504 -6.0478 -5.3779 -5.3738 -5.2764 -5.2731 -0.4010 -0.3626 1.3408 1.3619 1.6431 1.6725 6.6365 6.6382 7.3751 7.3849 7.7533 7.7671 7.8551 7.8593 8.3282 8.3590 8.8238 8.8249 9.7587 9.7678 9.9857 10.0001 10.0142 10.0450 13.9555 13.9678 14.6211 14.6245 14.6888 14.6932 16.5520 16.5583 k = 0.5000 0.2136-0.2145 ( 2662 PWs) bands (ev): -45.5841 -45.5841 -22.3207 -22.3196 -21.6810 -21.6800 -21.6554 -21.6537 -13.6905 -13.6905 -6.0190 -6.0163 -5.3717 -5.3675 -5.2817 -5.2783 -0.4220 -0.3828 1.3089 1.3293 1.6183 1.6496 6.6326 6.6339 7.3584 7.3708 7.7232 7.7390 7.8270 7.8324 8.3222 8.3537 8.7748 8.7769 9.7682 9.7762 10.0264 10.0333 10.0588 10.0814 14.0189 14.0308 14.6373 14.6406 14.7053 14.7098 16.6459 16.6521 k = 0.5000 0.2225-0.2234 ( 2666 PWs) bands (ev): -45.5840 -45.5840 -22.3216 -22.3204 -21.6815 -21.6804 -21.6571 -21.6553 -13.6860 -13.6860 -5.9868 -5.9841 -5.3654 -5.3612 -5.2863 -5.2830 -0.4439 -0.4040 1.2765 1.2963 1.5911 1.6239 6.6286 6.6297 7.3472 7.3625 7.6905 7.7082 7.7974 7.8042 8.3164 8.3486 8.7291 8.7323 9.7824 9.7893 10.0625 10.0645 10.1040 10.1193 14.0818 14.0934 14.6546 14.6578 14.7227 14.7272 16.7396 16.7456 k = 0.5000 0.2314-0.2323 ( 2654 PWs) bands (ev): -45.5839 -45.5839 -22.3224 -22.3212 -21.6819 -21.6808 -21.6586 -21.6569 -13.6815 -13.6814 -5.9541 -5.9513 -5.3591 -5.3548 -5.2903 -5.2869 -0.4666 -0.4261 1.2437 1.2629 1.5612 1.5955 6.6245 6.6256 7.3410 7.3599 7.6554 7.6751 7.7663 7.7748 8.3106 8.3437 8.6874 8.6914 9.8011 9.8069 10.0926 10.0973 10.1482 10.1585 14.1441 14.1554 14.6729 14.6761 14.7410 14.7454 16.8328 16.8387 k = 0.5000 0.2404-0.2413 ( 2658 PWs) bands (ev): -45.5839 -45.5839 -22.3233 -22.3221 -21.6823 -21.6813 -21.6603 -21.6585 -13.6769 -13.6769 -5.9208 -5.9180 -5.3527 -5.3484 -5.2937 -5.2903 -0.4902 -0.4492 1.2106 1.2292 1.5289 1.5644 6.6202 6.6215 7.3394 7.3624 7.6185 7.6405 7.7337 7.7442 8.3048 8.3388 8.6500 8.6548 9.8238 9.8288 10.1212 10.1284 10.1910 10.1980 14.2057 14.2165 14.6923 14.6954 14.7600 14.7644 16.9250 16.9309 k = 0.5000 0.2493-0.2502 ( 2664 PWs) bands (ev): -45.5838 -45.5838 -22.3242 -22.3230 -21.6828 -21.6817 -21.6619 -21.6602 -13.6723 -13.6723 -5.8872 -5.8844 -5.3463 -5.3420 -5.2963 -5.2929 -0.5145 -0.4731 1.1773 1.1954 1.4942 1.5308 6.6157 6.6172 7.3411 7.3692 7.5810 7.6056 7.6994 7.7124 8.2988 8.3338 8.6174 8.6228 9.8503 9.8546 10.1490 10.1578 10.2323 10.2370 14.2663 14.2767 14.7127 14.7157 14.7797 14.7841 17.0161 17.0219 k = 0.5000 0.2582-0.2591 ( 2664 PWs) bands (ev): -45.5837 -45.5837 -22.3250 -22.3238 -21.6832 -21.6822 -21.6636 -21.6618 -13.6677 -13.6677 -5.8532 -5.8504 -5.3400 -5.3356 -5.2981 -5.2947 -0.5394 -0.4977 1.1441 1.1617 1.4572 1.4947 6.6109 6.6127 7.3443 7.3784 7.5447 7.5725 7.6636 7.6799 8.2928 8.3285 8.5898 8.5955 9.8802 9.8838 10.1764 10.1860 10.2719 10.2752 14.3257 14.3358 14.7339 14.7369 14.8000 14.8045 17.1055 17.1113 k = 0.5000 0.2671-0.2680 ( 2664 PWs) bands (ev): -45.5837 -45.5837 -22.3259 -22.3247 -21.6837 -21.6826 -21.6652 -21.6634 -13.6632 -13.6632 -5.8190 -5.8162 -5.3337 -5.3293 -5.2991 -5.2958 -0.5648 -0.5229 1.1109 1.1280 1.4183 1.4564 6.6057 6.6077 7.3456 7.3854 7.5140 7.5439 7.6263 7.6474 8.2868 8.3232 8.5671 8.5730 9.9131 9.9162 10.2033 10.2134 10.3099 10.3121 14.3839 14.3935 14.7560 14.7588 14.8209 14.8253 17.1928 17.1986 k = 0.5000 0.2760-0.2769 ( 2672 PWs) bands (ev): -45.5836 -45.5836 -22.3268 -22.3256 -21.6841 -21.6831 -21.6668 -21.6651 -13.6587 -13.6587 -5.7847 -5.7819 -5.3277 -5.3232 -5.2992 -5.2960 -0.5907 -0.5487 1.0780 1.0946 1.3775 1.4161 6.6001 6.6022 7.3403 7.3808 7.4970 7.5242 7.5876 7.6171 8.2810 8.3180 8.5492 8.5550 9.9487 9.9513 10.2299 10.2401 10.3462 10.3476 14.4406 14.4499 14.7787 14.7815 14.8422 14.8466 17.2774 17.2834 k = 0.5000 0.2849-0.2859 ( 2664 PWs) bands (ev): -45.5835 -45.5835 -22.3276 -22.3264 -21.6845 -21.6835 -21.6684 -21.6666 -13.6542 -13.6542 -5.7503 -5.7476 -5.3219 -5.3173 -5.2984 -5.2953 -0.6170 -0.5750 1.0453 1.0616 1.3351 1.3741 6.5939 6.5960 7.3248 7.3583 7.4919 7.5203 7.5477 7.5944 8.2757 8.3131 8.5358 8.5412 9.9866 9.9887 10.2563 10.2665 10.3807 10.3817 14.4959 14.5048 14.8021 14.8048 14.8639 14.8683 17.3588 17.3651 k = 0.5000 0.2938-0.2948 ( 2660 PWs) bands (ev): -45.5835 -45.5835 -22.3284 -22.3272 -21.6849 -21.6839 -21.6699 -21.6682 -13.6499 -13.6499 -5.7161 -5.7134 -5.3165 -5.3119 -5.2966 -5.2936 -0.6435 -0.6017 1.0132 1.0289 1.2915 1.3307 6.5870 6.5891 7.2992 7.3242 7.4767 7.5069 7.5381 7.5884 8.2713 8.3089 8.5261 8.5311 10.0263 10.0281 10.2825 10.2925 10.4133 10.4141 14.5495 14.5580 14.8259 14.8285 14.8858 14.8902 17.4362 17.4429 k = 0.5000 0.3028-0.3037 ( 2646 PWs) bands (ev): -45.5834 -45.5834 -22.3292 -22.3280 -21.6853 -21.6843 -21.6714 -21.6697 -13.6456 -13.6456 -5.6820 -5.6794 -5.3116 -5.3069 -5.2938 -5.2908 -0.6702 -0.6286 0.9816 0.9969 1.2470 1.2862 6.5792 6.5813 7.2674 7.2859 7.4487 7.4655 7.5675 7.6016 8.2679 8.3059 8.5198 8.5243 10.0677 10.0690 10.3085 10.3182 10.4442 10.4450 14.6015 14.6095 14.8500 14.8526 14.9080 14.9123 17.5086 17.5162 k = 0.5000 0.3117-0.3126 ( 2646 PWs) bands (ev): -45.5833 -45.5833 -22.3300 -22.3288 -21.6857 -21.6847 -21.6729 -21.6712 -13.6414 -13.6413 -5.6483 -5.6458 -5.3071 -5.3024 -5.2899 -5.2869 -0.6969 -0.6557 0.9506 0.9654 1.2018 1.2409 6.5703 6.5724 7.2325 7.2465 7.4138 7.4239 7.6020 7.6278 8.2659 8.3044 8.5161 8.5200 10.1102 10.1112 10.3345 10.3439 10.4733 10.4742 14.6515 14.6592 14.8744 14.8768 14.9301 14.9344 17.5750 17.5837 k = 0.5000 0.3206-0.3216 ( 2642 PWs) bands (ev): -45.5833 -45.5833 -22.3307 -22.3296 -21.6860 -21.6851 -21.6743 -21.6726 -13.6373 -13.6373 -5.6150 -5.6126 -5.3029 -5.2983 -5.2853 -5.2824 -0.7236 -0.6829 0.9204 0.9348 1.1563 1.1950 6.5603 6.5623 7.1968 7.2076 7.3760 7.3825 7.6392 7.6615 8.2657 8.3046 8.5146 8.5180 10.1535 10.1543 10.3604 10.3694 10.5006 10.5018 14.6997 14.7070 14.8989 14.9012 14.9523 14.9565 17.6340 17.6443 k = 0.5000 0.3295-0.3305 ( 2646 PWs) bands (ev): -45.5832 -45.5832 -22.3315 -22.3304 -21.6864 -21.6855 -21.6757 -21.6741 -13.6333 -13.6333 -5.5823 -5.5800 -5.2987 -5.2943 -5.2802 -5.2773 -0.7500 -0.7100 0.8911 0.9049 1.1109 1.1491 6.5490 6.5508 7.1617 7.1702 7.3371 7.3414 7.6778 7.6995 8.2673 8.3069 8.5147 8.5178 10.1974 10.1979 10.3862 10.3948 10.5263 10.5277 14.7460 14.7528 14.9234 14.9256 14.9743 14.9784 17.6840 17.6967 k = 0.5000 0.3384-0.3394 ( 2646 PWs) bands (ev): -45.5832 -45.5832 -22.3322 -22.3312 -21.6868 -21.6859 -21.6771 -21.6755 -13.6294 -13.6294 -5.5503 -5.5482 -5.2944 -5.2902 -5.2749 -5.2721 -0.7762 -0.7370 0.8627 0.8760 1.0657 1.1032 6.5362 6.5379 7.1281 7.1349 7.2982 7.3011 7.7169 7.7397 8.2712 8.3114 8.5162 8.5190 10.2414 10.2418 10.4121 10.4202 10.5504 10.5520 14.7901 14.7966 14.9477 14.9498 14.9961 15.0000 17.7235 17.7393 k = 0.5000 0.3473-0.3483 ( 2650 PWs) bands (ev): -45.5831 -45.5831 -22.3330 -22.3320 -21.6871 -21.6863 -21.6784 -21.6769 -13.6257 -13.6257 -5.5190 -5.5171 -5.2899 -5.2859 -5.2694 -5.2668 -0.8020 -0.7637 0.8353 0.8481 1.0212 1.0579 6.5220 6.5236 7.0966 7.1021 7.2599 7.2619 7.7559 7.7805 8.2775 8.3183 8.5188 8.5214 10.2852 10.2856 10.4379 10.4456 10.5728 10.5746 14.8322 14.8382 14.9718 14.9737 15.0175 15.0213 17.7514 17.7709 k = 0.5000 0.3563-0.3572 ( 2652 PWs) bands (ev): -45.5831 -45.5831 -22.3337 -22.3327 -21.6875 -21.6866 -21.6797 -21.6782 -13.6222 -13.6222 -5.4887 -5.4870 -5.2853 -5.2814 -5.2640 -5.2615 -0.8272 -0.7900 0.8091 0.8213 0.9777 1.0134 6.5064 6.5077 7.0676 7.0720 7.2225 7.2239 7.7940 7.8205 8.2864 8.3277 8.5221 8.5247 10.3285 10.3290 10.4637 10.4709 10.5936 10.5956 14.8720 14.8776 14.9955 14.9973 15.0385 15.0421 17.7670 17.7907 k = 0.5000 0.3652-0.3662 ( 2648 PWs) bands (ev): -45.5830 -45.5830 -22.3343 -22.3334 -21.6878 -21.6870 -21.6808 -21.6794 -13.6188 -13.6188 -5.4594 -5.4580 -5.2804 -5.2767 -5.2586 -5.2563 -0.8517 -0.8158 0.7841 0.7957 0.9354 0.9699 6.4893 6.4906 7.0414 7.0449 7.1864 7.1873 7.8305 7.8587 8.2982 8.3397 8.5260 8.5286 10.3711 10.3718 10.4893 10.4960 10.6129 10.6151 14.9096 14.9148 15.0187 15.0204 15.0589 15.0623 17.7710 17.7990 k = 0.5000 0.3741-0.3751 ( 2650 PWs) bands (ev): -45.5830 -45.5830 -22.3349 -22.3340 -21.6881 -21.6873 -21.6820 -21.6806 -13.6156 -13.6156 -5.4313 -5.4302 -5.2754 -5.2718 -5.2534 -5.2512 -0.8754 -0.8409 0.7603 0.7713 0.8946 0.9278 6.4712 6.4722 7.0179 7.0208 7.1518 7.1525 7.8648 7.8942 8.3129 8.3541 8.5304 8.5330 10.4126 10.4134 10.5147 10.5210 10.6307 10.6332 14.9448 14.9496 15.0413 15.0429 15.0786 15.0819 17.7652 17.7970 k = 0.5000 0.3830-0.3840 ( 2646 PWs) bands (ev): -45.5829 -45.5829 -22.3355 -22.3347 -21.6883 -21.6876 -21.6830 -21.6817 -13.6126 -13.6126 -5.4045 -5.4038 -5.2703 -5.2669 -5.2483 -5.2463 -0.8981 -0.8652 0.7380 0.7482 0.8556 0.8873 6.4521 6.4530 6.9973 6.9996 7.1189 7.1196 7.8964 7.9263 8.3305 8.3708 8.5350 8.5377 10.4528 10.4538 10.5398 10.5458 10.6471 10.6497 14.9775 14.9820 15.0632 15.0647 15.0976 15.1007 17.7517 17.7868 k = 0.5000 0.3919-0.3929 ( 2646 PWs) bands (ev): -45.5829 -45.5829 -22.3360 -22.3353 -21.6886 -21.6880 -21.6840 -21.6828 -13.6097 -13.6097 -5.3792 -5.3788 -5.2652 -5.2618 -5.2435 -5.2416 -0.9197 -0.8886 0.7170 0.7266 0.8187 0.8487 6.4325 6.4332 6.9793 6.9813 7.0880 7.0886 7.9250 7.9547 8.3509 8.3896 8.5397 8.5426 10.4913 10.4925 10.5645 10.5701 10.6621 10.6649 15.0078 15.0118 15.0844 15.0858 15.1157 15.1186 17.7332 17.7707 k = 0.5000 0.4008-0.4019 ( 2648 PWs) bands (ev): -45.5828 -45.5828 -22.3365 -22.3358 -21.6889 -21.6883 -21.6849 -21.6838 -13.6071 -13.6071 -5.3557 -5.3551 -5.2601 -5.2567 -5.2388 -5.2372 -0.9402 -0.9109 0.6975 0.7064 0.7840 0.8121 6.4127 6.4133 6.9639 6.9655 7.0590 7.0597 7.9504 7.9791 8.3736 8.4098 8.5445 8.5475 10.5279 10.5292 10.5886 10.5939 10.6756 10.6788 15.0354 15.0390 15.1047 15.1061 15.1329 15.1355 17.7117 17.7509 k = 0.5000 0.4097-0.4108 ( 2652 PWs) bands (ev): -45.5828 -45.5828 -22.3370 -22.3364 -21.6891 -21.6886 -21.6857 -21.6847 -13.6046 -13.6046 -5.3342 -5.3329 -5.2552 -5.2516 -5.2344 -5.2330 -0.9592 -0.9320 0.6795 0.6876 0.7517 0.7779 6.3931 6.3935 6.9507 6.9520 7.0323 7.0330 7.9727 7.9997 8.3978 8.4311 8.5492 8.5524 10.5622 10.5638 10.6118 10.6169 10.6879 10.6913 15.0605 15.0636 15.1241 15.1254 15.1490 15.1514 17.6893 17.7293 k = 0.5000 0.4187-0.4197 ( 2648 PWs) bands (ev): -45.5828 -45.5828 -22.3374 -22.3368 -21.6893 -21.6889 -21.6864 -21.6855 -13.6024 -13.6024 -5.3147 -5.3125 -5.2505 -5.2465 -5.2303 -5.2290 -0.9768 -0.9518 0.6631 0.6705 0.7221 0.7462 6.3741 6.3744 6.9395 6.9406 7.0078 7.0086 7.9920 8.0169 8.4229 8.4527 8.5537 8.5571 10.5941 10.5959 10.6341 10.6389 10.6989 10.7027 15.0829 15.0856 15.1423 15.1437 15.1640 15.1661 17.6672 17.7073 k = 0.5000 0.4276-0.4286 ( 2650 PWs) bands (ev): -45.5827 -45.5827 -22.3378 -22.3373 -21.6895 -21.6891 -21.6871 -21.6862 -13.6004 -13.6004 -5.2973 -5.2942 -5.2460 -5.2413 -5.2264 -5.2254 -0.9928 -0.9701 0.6484 0.6550 0.6953 0.7171 6.3560 6.3563 6.9302 6.9311 6.9857 6.9865 8.0086 8.0309 8.4479 8.4739 8.5580 8.5615 10.6232 10.6252 10.6551 10.6598 10.7086 10.7128 15.1026 15.1049 15.1594 15.1606 15.1778 15.1796 17.6468 17.6861 k = 0.5000 0.4365-0.4375 ( 2650 PWs) bands (ev): -45.5827 -45.5827 -22.3381 -22.3377 -21.6897 -21.6894 -21.6876 -21.6869 -13.5986 -13.5986 -5.2822 -5.2780 -5.2417 -5.2360 -5.2229 -5.2220 -1.0070 -0.9869 0.6353 0.6411 0.6715 0.6909 6.3393 6.3395 6.9225 6.9232 6.9661 6.9668 8.0226 8.0422 8.4720 8.4940 8.5619 8.5657 10.6492 10.6516 10.6748 10.6793 10.7171 10.7218 15.1198 15.1217 15.1749 15.1761 15.1903 15.1918 17.6287 17.6664 k = 0.5000 0.4454-0.4465 ( 2648 PWs) bands (ev): -45.5827 -45.5827 -22.3384 -22.3380 -21.6899 -21.6897 -21.6880 -21.6874 -13.5970 -13.5970 -5.2697 -5.2644 -5.2373 -5.2306 -5.2197 -5.2191 -1.0194 -1.0019 0.6240 0.6289 0.6508 0.6677 6.3242 6.3243 6.9161 6.9168 6.9489 6.9496 8.0345 8.0512 8.4945 8.5124 8.5655 8.5696 10.6719 10.6746 10.6928 10.6971 10.7246 10.7298 15.1345 15.1361 15.1889 15.1899 15.2015 15.2027 17.6138 17.6486 k = 0.5000 0.4543-0.4554 ( 2636 PWs) bands (ev): -45.5826 -45.5826 -22.3386 -22.3383 -21.6900 -21.6899 -21.6883 -21.6878 -13.5957 -13.5957 -5.2597 -5.2538 -5.2324 -5.2251 -5.2168 -5.2165 -1.0299 -1.0150 0.6144 0.6184 0.6332 0.6475 6.3109 6.3110 6.9111 6.9116 6.9343 6.9349 8.0443 8.0582 8.5149 8.5287 8.5686 8.5730 10.6909 10.6940 10.7090 10.7130 10.7309 10.7368 15.1468 15.1481 15.2009 15.2017 15.2113 15.2122 17.6024 17.6327 k = 0.5000 0.4632-0.4643 ( 2616 PWs) bands (ev): -45.5826 -45.5826 -22.3387 -22.3384 -21.6901 -21.6900 -21.6885 -21.6881 -13.5946 -13.5946 -5.2522 -5.2466 -5.2268 -5.2198 -5.2145 -5.2142 -1.0383 -1.0262 0.6066 0.6097 0.6190 0.6306 6.2998 6.2998 6.9071 6.9075 6.9223 6.9228 8.0523 8.0634 8.5325 8.5422 8.5712 8.5760 10.7061 10.7097 10.7231 10.7267 10.7364 10.7428 15.1568 15.1578 15.2109 15.2114 15.2196 15.2202 17.5948 17.6188 k = 0.5000 0.4722-0.4732 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3388 -22.3386 -21.6902 -21.6901 -21.6887 -21.6884 -13.5937 -13.5937 -5.2468 -5.2423 -5.2212 -5.2150 -5.2128 -5.2121 -1.0446 -1.0355 0.6006 0.6027 0.6081 0.6169 6.2909 6.2909 6.9041 6.9044 6.9128 6.9132 8.0587 8.0670 8.5470 8.5528 8.5733 8.5784 10.7176 10.7213 10.7346 10.7377 10.7413 10.7479 15.1646 15.1653 15.2187 15.2189 15.2264 15.2268 17.5910 17.6069 k = 0.5000 0.4811-0.4822 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3388 -21.6903 -21.6903 -21.6888 -21.6886 -13.5931 -13.5931 -5.2431 -5.2400 -5.2164 -5.2117 -5.2114 -5.2103 -1.0488 -1.0426 0.5964 0.5976 0.6005 0.6066 6.2844 6.2844 6.9020 6.9022 6.9061 6.9063 8.0636 8.0692 8.5578 8.5603 8.5752 8.5800 10.7256 10.7288 10.7429 10.7447 10.7470 10.7519 15.1702 15.1707 15.2242 15.2243 15.2315 15.2317 17.5905 17.5978 k = 0.5000 0.4900-0.4911 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6887 -13.5927 -13.5927 -5.2406 -5.2391 -5.2133 -5.2112 -5.2091 -5.2089 -1.0508 -1.0475 0.5940 0.5943 0.5964 0.5997 6.2803 6.2803 6.9007 6.9008 6.9019 6.9021 8.0670 8.0699 8.5644 8.5649 8.5771 8.5804 10.7307 10.7326 10.7478 10.7481 10.7523 10.7545 15.1737 15.1739 15.2275 15.2275 15.2347 15.2348 17.5909 17.5922 k = 0.5000 0.4989-0.5000 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2393 -5.2392 -5.2117 -5.2115 -5.2083 -5.2082 -1.0506 -1.0503 0.5932 0.5932 0.5958 0.5961 6.2788 6.2788 6.9002 6.9002 6.9005 6.9006 8.0691 8.0694 8.5667 8.5667 8.5791 8.5794 10.7331 10.7332 10.7495 10.7495 10.7549 10.7550 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.5007 0.4996 0.4985 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2393 -5.2392 -5.2117 -5.2115 -5.2083 -5.2082 -1.0506 -1.0503 0.5932 0.5932 0.5958 0.5961 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0691 8.0694 8.5667 8.5667 8.5791 8.5794 10.7331 10.7332 10.7495 10.7495 10.7549 10.7550 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.5000 0.4996 0.4993 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2392 -5.2392 -5.2116 -5.2116 -5.2082 -5.2082 -1.0505 -1.0505 0.5932 0.5932 0.5959 0.5959 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0693 8.0693 8.5667 8.5667 8.5793 8.5793 10.7332 10.7332 10.7495 10.7495 10.7549 10.7549 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.5000 0.4996 0.4993 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2392 -5.2392 -5.2116 -5.2116 -5.2082 -5.2082 -1.0505 -1.0505 0.5932 0.5932 0.5959 0.5959 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0693 8.0693 8.5667 8.5667 8.5793 8.5793 10.7332 10.7332 10.7495 10.7495 10.7549 10.7549 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.4928 0.4924 0.4920 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5927 -13.5927 -5.2398 -5.2398 -5.2124 -5.2124 -5.2085 -5.2085 -1.0494 -1.0494 0.5940 0.5940 0.5977 0.5977 6.2802 6.2802 6.9010 6.9010 6.9013 6.9014 8.0686 8.0686 8.5664 8.5664 8.5774 8.5774 10.7317 10.7317 10.7478 10.7479 10.7541 10.7541 15.1741 15.1741 15.2277 15.2277 15.2349 15.2349 17.5928 17.5932 k = 0.4855 0.4852 0.4848 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3388 -22.3388 -21.6903 -21.6903 -21.6887 -21.6887 -13.5931 -13.5931 -5.2417 -5.2417 -5.2149 -5.2149 -5.2092 -5.2092 -1.0461 -1.0461 0.5966 0.5966 0.6030 0.6030 6.2843 6.2843 6.9034 6.9034 6.9038 6.9038 8.0668 8.0668 8.5655 8.5656 8.5717 8.5717 10.7272 10.7272 10.7428 10.7429 10.7516 10.7516 15.1712 15.1712 15.2245 15.2247 15.2318 15.2318 17.6003 17.6012 k = 0.4783 0.4779 0.4776 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3387 -22.3387 -21.6901 -21.6901 -21.6886 -21.6886 -13.5937 -13.5937 -5.2451 -5.2451 -5.2186 -5.2186 -5.2104 -5.2104 -1.0407 -1.0407 0.6008 0.6008 0.6118 0.6118 6.2911 6.2911 6.9074 6.9074 6.9078 6.9079 8.0637 8.0637 8.5624 8.5624 8.5640 8.5642 10.7196 10.7196 10.7346 10.7347 10.7476 10.7476 15.1663 15.1663 15.2193 15.2195 15.2266 15.2266 17.6127 17.6140 k = 0.4710 0.4707 0.4703 ( 2626 PWs) bands (ev): -45.5826 -45.5826 -22.3386 -22.3386 -21.6899 -21.6899 -21.6885 -21.6885 -13.5945 -13.5945 -5.2505 -5.2505 -5.2232 -5.2232 -5.2120 -5.2120 -1.0332 -1.0332 0.6068 0.6068 0.6241 0.6241 6.3005 6.3005 6.9130 6.9130 6.9135 6.9136 8.0592 8.0592 8.5498 8.5498 8.5620 8.5622 10.7087 10.7087 10.7232 10.7233 10.7424 10.7424 15.1596 15.1596 15.2120 15.2123 15.2194 15.2194 17.6300 17.6318 k = 0.4638 0.4634 0.4631 ( 2638 PWs) bands (ev): -45.5826 -45.5826 -22.3385 -22.3385 -21.6897 -21.6897 -21.6884 -21.6884 -13.5956 -13.5956 -5.2584 -5.2584 -5.2280 -5.2280 -5.2141 -5.2141 -1.0236 -1.0236 0.6144 0.6144 0.6397 0.6397 6.3126 6.3126 6.9202 6.9202 6.9207 6.9209 8.0534 8.0534 8.5340 8.5340 8.5594 8.5597 10.6947 10.6947 10.7088 10.7090 10.7359 10.7359 15.1509 15.1509 15.2027 15.2031 15.2102 15.2102 17.6517 17.6540 k = 0.4565 0.4562 0.4559 ( 2644 PWs) bands (ev): -45.5827 -45.5827 -22.3382 -22.3382 -21.6894 -21.6894 -21.6881 -21.6881 -13.5969 -13.5969 -5.2690 -5.2690 -5.2326 -5.2326 -5.2166 -5.2166 -1.0122 -1.0122 0.6236 0.6236 0.6588 0.6588 6.3273 6.3273 6.9290 6.9290 6.9296 6.9299 8.0460 8.0460 8.5155 8.5155 8.5563 8.5566 10.6778 10.6778 10.6916 10.6918 10.7283 10.7283 15.1405 15.1405 15.1914 15.1918 15.1989 15.1989 17.6776 17.6803 k = 0.4493 0.4489 0.4486 ( 2647 PWs) bands (ev): -45.5827 -45.5827 -22.3379 -22.3379 -21.6891 -21.6891 -21.6877 -21.6877 -13.5984 -13.5984 -5.2822 -5.2822 -5.2371 -5.2371 -5.2196 -5.2196 -0.9988 -0.9988 0.6344 0.6344 0.6810 0.6810 6.3446 6.3446 6.9393 6.9393 6.9401 6.9404 8.0369 8.0369 8.4947 8.4947 8.5526 8.5530 10.6580 10.6580 10.6718 10.6720 10.7196 10.7196 15.1282 15.1282 15.1780 15.1785 15.1856 15.1856 17.7072 17.7103 k = 0.4420 0.4417 0.4414 ( 2647 PWs) bands (ev): -45.5827 -45.5827 -22.3376 -22.3376 -21.6887 -21.6887 -21.6873 -21.6873 -13.6002 -13.6002 -5.2978 -5.2978 -5.2416 -5.2416 -5.2230 -5.2230 -0.9838 -0.9838 0.6467 0.6468 0.7065 0.7065 6.3642 6.3642 6.9512 6.9512 6.9521 6.9524 8.0260 8.0260 8.4723 8.4723 8.5484 8.5489 10.6357 10.6357 10.6496 10.6499 10.7097 10.7097 15.1141 15.1141 15.1627 15.1633 15.1704 15.1704 17.7395 17.7433 k = 0.4348 0.4345 0.4341 ( 2656 PWs) bands (ev): -45.5828 -45.5828 -22.3372 -22.3372 -21.6883 -21.6883 -21.6869 -21.6869 -13.6023 -13.6023 -5.3155 -5.3155 -5.2463 -5.2463 -5.2268 -5.2267 -0.9671 -0.9671 0.6606 0.6606 0.7349 0.7349 6.3863 6.3863 6.9646 6.9646 6.9657 6.9660 8.0131 8.0131 8.4487 8.4487 8.5437 8.5442 10.6111 10.6111 10.6253 10.6256 10.6986 10.6986 15.0983 15.0983 15.1454 15.1461 15.1532 15.1532 17.7743 17.7785 k = 0.4275 0.4272 0.4269 ( 2650 PWs) bands (ev): -45.5828 -45.5828 -22.3367 -22.3367 -21.6878 -21.6878 -21.6864 -21.6864 -13.6045 -13.6045 -5.3350 -5.3350 -5.2511 -5.2511 -5.2309 -5.2309 -0.9489 -0.9489 0.6759 0.6759 0.7663 0.7663 6.4105 6.4105 6.9794 6.9794 6.9808 6.9812 7.9980 7.9980 8.4247 8.4247 8.5385 8.5391 10.5846 10.5846 10.5991 10.5994 10.6864 10.6864 15.0808 15.0808 15.1262 15.1269 15.1341 15.1341 17.8104 17.8152 k = 0.4203 0.4200 0.4197 ( 2656 PWs) bands (ev): -45.5828 -45.5828 -22.3362 -22.3362 -21.6872 -21.6872 -21.6858 -21.6858 -13.6070 -13.6070 -5.3562 -5.3562 -5.2562 -5.2562 -5.2354 -5.2354 -0.9294 -0.9294 0.6926 0.6926 0.8004 0.8004 6.4369 6.4369 6.9958 6.9958 6.9974 6.9978 7.9807 7.9807 8.4008 8.4008 8.5328 8.5335 10.5562 10.5562 10.5714 10.5717 10.6731 10.6731 15.0617 15.0617 15.1050 15.1059 15.1131 15.1131 17.8469 17.8522 k = 0.4130 0.4127 0.4124 ( 2650 PWs) bands (ev): -45.5829 -45.5829 -22.3357 -22.3357 -21.6866 -21.6866 -21.6852 -21.6852 -13.6097 -13.6097 -5.3789 -5.3789 -5.2615 -5.2615 -5.2403 -5.2403 -0.9087 -0.9087 0.7106 0.7106 0.8370 0.8370 6.4652 6.4652 7.0136 7.0136 7.0154 7.0159 7.9611 7.9611 8.3776 8.3776 8.5267 8.5274 10.5265 10.5265 10.5424 10.5427 10.6587 10.6587 15.0409 15.0409 15.0820 15.0830 15.0903 15.0903 17.8825 17.8882 k = 0.4058 0.4055 0.4052 ( 2650 PWs) bands (ev): -45.5829 -45.5829 -22.3351 -22.3351 -21.6859 -21.6859 -21.6846 -21.6846 -13.6126 -13.6126 -5.4029 -5.4029 -5.2671 -5.2671 -5.2455 -5.2455 -0.8870 -0.8870 0.7298 0.7298 0.8760 0.8760 6.4953 6.4953 7.0328 7.0328 7.0349 7.0355 7.9394 7.9394 8.3557 8.3557 8.5201 8.5210 10.4955 10.4955 10.5124 10.5127 10.6433 10.6433 15.0185 15.0185 15.0572 15.0582 15.0657 15.0657 17.9156 17.9219 k = 0.3986 0.3983 0.3980 ( 2650 PWs) bands (ev): -45.5830 -45.5830 -22.3345 -22.3345 -21.6852 -21.6852 -21.6839 -21.6839 -13.6157 -13.6157 -5.4280 -5.4280 -5.2729 -5.2729 -5.2510 -5.2510 -0.8643 -0.8643 0.7502 0.7503 0.9172 0.9172 6.5269 6.5269 7.0533 7.0533 7.0558 7.0564 7.9157 7.9157 8.3354 8.3354 8.5132 8.5141 10.4637 10.4637 10.4817 10.4821 10.6268 10.6268 14.9945 14.9945 15.0307 15.0317 15.0393 15.0393 17.9446 17.9510 k = 0.3913 0.3910 0.3907 ( 2650 PWs) bands (ev): -45.5830 -45.5830 -22.3338 -22.3338 -21.6844 -21.6844 -21.6831 -21.6831 -13.6191 -13.6191 -5.4541 -5.4541 -5.2790 -5.2790 -5.2568 -5.2568 -0.8409 -0.8409 0.7717 0.7717 0.9602 0.9602 6.5598 6.5598 7.0752 7.0752 7.0781 7.0788 7.8906 7.8906 8.3170 8.3170 8.5060 8.5070 10.4313 10.4313 10.4507 10.4510 10.6094 10.6094 14.9689 14.9689 15.0023 15.0035 15.0112 15.0112 17.9673 17.9741 k = 0.3841 0.3838 0.3835 ( 2653 PWs) bands (ev): -45.5831 -45.5831 -22.3331 -22.3331 -21.6836 -21.6836 -21.6824 -21.6824 -13.6227 -13.6227 -5.4810 -5.4810 -5.2853 -5.2853 -5.2628 -5.2628 -0.8168 -0.8168 0.7942 0.7942 1.0050 1.0050 6.5937 6.5937 7.0984 7.0984 7.1016 7.1024 7.8646 7.8646 8.3005 8.3005 8.4985 8.4996 10.3985 10.3985 10.4196 10.4198 10.5911 10.5911 14.9419 14.9419 14.9724 14.9736 14.9815 14.9815 17.9824 17.9894 k = 0.3768 0.3765 0.3763 ( 2662 PWs) bands (ev): -45.5831 -45.5831 -22.3324 -22.3324 -21.6828 -21.6828 -21.6816 -21.6816 -13.6265 -13.6265 -5.5085 -5.5085 -5.2918 -5.2918 -5.2691 -5.2691 -0.7922 -0.7922 0.8175 0.8176 1.0511 1.0511 6.6282 6.6282 7.1229 7.1229 7.1265 7.1273 7.8387 7.8387 8.2862 8.2862 8.4908 8.4921 10.3657 10.3657 10.3886 10.3888 10.5718 10.5718 14.9133 14.9133 14.9407 14.9421 14.9502 14.9502 17.9881 17.9951 k = 0.3696 0.3693 0.3690 ( 2656 PWs) bands (ev): -45.5832 -45.5832 -22.3316 -22.3316 -21.6819 -21.6819 -21.6807 -21.6807 -13.6305 -13.6305 -5.5366 -5.5366 -5.2985 -5.2985 -5.2755 -5.2755 -0.7673 -0.7673 0.8417 0.8418 1.0984 1.0984 6.6629 6.6629 7.1485 7.1485 7.1526 7.1535 7.8136 7.8136 8.2738 8.2738 8.4830 8.4844 10.3330 10.3330 10.3580 10.3583 10.5518 10.5518 14.8832 14.8832 14.9075 14.9090 14.9174 14.9174 17.9838 17.9902 k = 0.3623 0.3621 0.3618 ( 2656 PWs) bands (ev): -45.5832 -45.5832 -22.3308 -22.3308 -21.6809 -21.6809 -21.6798 -21.6798 -13.6347 -13.6347 -5.5650 -5.5650 -5.3053 -5.3053 -5.2822 -5.2821 -0.7422 -0.7422 0.8666 0.8666 1.1465 1.1465 6.6973 6.6973 7.1753 7.1753 7.1799 7.1809 7.7905 7.7905 8.2633 8.2633 8.4752 8.4767 10.3008 10.3008 10.3281 10.3284 10.5310 10.5310 14.8516 14.8516 14.8729 14.8744 14.8831 14.8831 17.9696 17.9757 k = 0.3551 0.3548 0.3546 ( 2656 PWs) bands (ev): -45.5833 -45.5833 -22.3300 -22.3300 -21.6800 -21.6800 -21.6789 -21.6789 -13.6391 -13.6391 -5.5936 -5.5936 -5.3122 -5.3122 -5.2889 -5.2889 -0.7170 -0.7170 0.8920 0.8921 1.1951 1.1951 6.7310 6.7310 7.2031 7.2031 7.2083 7.2094 7.7704 7.7704 8.2546 8.2546 8.4674 8.4690 10.2692 10.2692 10.2992 10.2994 10.5094 10.5094 14.8185 14.8185 14.8367 14.8383 14.8475 14.8475 17.9459 17.9561 k = 0.3478 0.3476 0.3473 ( 2656 PWs) bands (ev): -45.5834 -45.5834 -22.3291 -22.3291 -21.6790 -21.6790 -21.6779 -21.6779 -13.6436 -13.6436 -5.6223 -5.6223 -5.3192 -5.3192 -5.2959 -5.2959 -0.6919 -0.6919 0.9180 0.9181 1.2439 1.2439 6.7633 6.7633 7.2321 7.2321 7.2378 7.2390 7.7545 7.7545 8.2476 8.2476 8.4598 8.4616 10.2385 10.2385 10.2713 10.2714 10.4872 10.4872 14.7839 14.7839 14.7992 14.8009 14.8105 14.8105 17.9139 17.9180 k = 0.3406 0.3403 0.3401 ( 2656 PWs) bands (ev): -45.5834 -45.5834 -22.3282 -22.3282 -21.6779 -21.6779 -21.6769 -21.6769 -13.6484 -13.6484 -5.6509 -5.6509 -5.3263 -5.3263 -5.3029 -5.3029 -0.6669 -0.6669 0.9443 0.9444 1.2926 1.2926 6.7937 6.7937 7.2620 7.2620 7.2684 7.2697 7.7439 7.7439 8.2423 8.2423 8.4526 8.4545 10.2089 10.2089 10.2447 10.2448 10.4643 10.4643 14.7479 14.7479 14.7603 14.7621 14.7723 14.7723 17.8751 17.8816 k = 0.3333 0.3331 0.3328 ( 2656 PWs) bands (ev): -45.5835 -45.5835 -22.3272 -22.3272 -21.6768 -21.6768 -21.6759 -21.6759 -13.6534 -13.6534 -5.6794 -5.6794 -5.3334 -5.3334 -5.3100 -5.3100 -0.6422 -0.6422 0.9709 0.9710 1.3408 1.3408 6.8216 6.8216 7.2928 7.2928 7.2999 7.3013 7.7395 7.7395 8.2386 8.2386 8.4457 8.4478 10.1805 10.1805 10.2195 10.2196 10.4409 10.4409 14.7105 14.7105 14.7203 14.7221 14.7329 14.7329 17.8287 17.8322 k = 0.3261 0.3258 0.3256 ( 2656 PWs) bands (ev): -45.5836 -45.5836 -22.3263 -22.3263 -21.6757 -21.6757 -21.6748 -21.6748 -13.6586 -13.6586 -5.7076 -5.7076 -5.3405 -5.3405 -5.3171 -5.3171 -0.6178 -0.6178 0.9977 0.9978 1.3882 1.3882 6.8468 6.8468 7.3245 7.3245 7.3323 7.3338 7.7423 7.7423 8.2364 8.2364 8.4394 8.4417 10.1535 10.1535 10.1959 10.1960 10.4170 10.4170 14.6716 14.6716 14.6790 14.6809 14.6925 14.6925 17.7778 17.7804 k = 0.3188 0.3186 0.3184 ( 2662 PWs) bands (ev): -45.5836 -45.5836 -22.3253 -22.3253 -21.6746 -21.6746 -21.6738 -21.6738 -13.6639 -13.6639 -5.7354 -5.7354 -5.3476 -5.3476 -5.3243 -5.3243 -0.5940 -0.5940 1.0245 1.0246 1.4345 1.4345 6.8690 6.8690 7.3569 7.3569 7.3656 7.3672 7.7527 7.7527 8.2358 8.2358 8.4339 8.4363 10.1280 10.1280 10.1741 10.1741 10.3927 10.3927 14.6313 14.6313 14.6366 14.6386 14.6511 14.6511 17.7225 17.7240 k = 0.3116 0.3114 0.3111 ( 2668 PWs) bands (ev): -45.5837 -45.5837 -22.3243 -22.3243 -21.6735 -21.6735 -21.6727 -21.6727 -13.6694 -13.6694 -5.7627 -5.7627 -5.3547 -5.3547 -5.3315 -5.3315 -0.5708 -0.5708 1.0512 1.0513 1.4792 1.4792 6.8883 6.8883 7.3902 7.3902 7.3997 7.4014 7.7711 7.7711 8.2368 8.2368 8.4292 8.4318 10.1043 10.1043 10.1541 10.1541 10.3679 10.3679 14.5897 14.5897 14.5932 14.5953 14.6086 14.6087 17.6636 17.6637 k = 0.3043 0.3041 0.3039 ( 2662 PWs) bands (ev): -45.5838 -45.5838 -22.3233 -22.3233 -21.6723 -21.6723 -21.6715 -21.6715 -13.6751 -13.6751 -5.7895 -5.7895 -5.3618 -5.3618 -5.3387 -5.3387 -0.5483 -0.5483 1.0778 1.0779 1.5221 1.5221 6.9054 6.9054 7.4241 7.4241 7.4345 7.4364 7.7974 7.7974 8.2395 8.2395 8.4255 8.4283 10.0824 10.0824 10.1359 10.1360 10.3428 10.3428 14.5468 14.5468 14.5488 14.5510 14.5653 14.5653 17.6006 17.6009 k = 0.2971 0.2969 0.2967 ( 2662 PWs) bands (ev): -45.5839 -45.5839 -22.3222 -22.3222 -21.6711 -21.6711 -21.6703 -21.6703 -13.6809 -13.6809 -5.8156 -5.8156 -5.3687 -5.3687 -5.3458 -5.3458 -0.5266 -0.5266 1.1040 1.1041 1.5628 1.5628 6.9206 6.9206 7.4586 7.4586 7.4700 7.4720 7.8313 7.8313 8.2438 8.2438 8.4230 8.4260 10.0624 10.0624 10.1198 10.1199 10.3175 10.3175 14.5027 14.5027 14.5036 14.5058 14.5211 14.5211 17.5348 17.5348 k = 0.2899 0.2896 0.2894 ( 2659 PWs) bands (ev): -45.5839 -45.5839 -22.3212 -22.3212 -21.6698 -21.6698 -21.6691 -21.6691 -13.6869 -13.6869 -5.8409 -5.8409 -5.3756 -5.3756 -5.3529 -5.3529 -0.5058 -0.5058 1.1299 1.1300 1.6011 1.6011 6.9350 6.9350 7.4937 7.4937 7.5061 7.5083 7.8721 7.8721 8.2498 8.2498 8.4218 8.4250 10.0444 10.0444 10.1057 10.1058 10.2919 10.2919 14.4575 14.4575 14.4575 14.4598 14.4760 14.4760 17.4668 17.4692 k = 0.2826 0.2824 0.2822 ( 2665 PWs) bands (ev): -45.5840 -45.5840 -22.3201 -22.3201 -21.6686 -21.6686 -21.6679 -21.6679 -13.6930 -13.6930 -5.8655 -5.8655 -5.3823 -5.3823 -5.3599 -5.3599 -0.4860 -0.4860 1.1552 1.1553 1.6367 1.6367 6.9494 6.9494 7.5292 7.5292 7.5427 7.5451 7.9192 7.9192 8.2575 8.2575 8.4220 8.4255 10.0285 10.0285 10.0937 10.0939 10.2661 10.2661 14.4107 14.4113 14.4113 14.4131 14.4301 14.4301 17.3968 17.3970 k = 0.2754 0.2752 0.2750 ( 2662 PWs) bands (ev): -45.5841 -45.5841 -22.3190 -22.3190 -21.6674 -21.6674 -21.6667 -21.6667 -13.6993 -13.6993 -5.8892 -5.8891 -5.3889 -5.3889 -5.3668 -5.3668 -0.4672 -0.4672 1.1799 1.1800 1.6693 1.6693 6.9647 6.9647 7.5652 7.5652 7.5798 7.5824 7.9718 7.9718 8.2672 8.2672 8.4239 8.4276 10.0148 10.0148 10.0838 10.0840 10.2403 10.2403 14.3632 14.3641 14.3641 14.3657 14.3833 14.3833 17.3252 17.3252 k = 0.2681 0.2679 0.2677 ( 2662 PWs) bands (ev): -45.5842 -45.5842 -22.3179 -22.3179 -21.6661 -21.6661 -21.6655 -21.6655 -13.7057 -13.7057 -5.9119 -5.9119 -5.3954 -5.3954 -5.3736 -5.3736 -0.4495 -0.4495 1.2039 1.2040 1.6987 1.6987 6.9817 6.9817 7.6015 7.6015 7.6174 7.6201 8.0294 8.0294 8.2787 8.2787 8.4276 8.4315 10.0032 10.0032 10.0761 10.0763 10.2144 10.2144 14.3151 14.3162 14.3162 14.3177 14.3359 14.3359 17.2520 17.2520 k = 0.2609 0.2607 0.2605 ( 2677 PWs) bands (ev): -45.5843 -45.5843 -22.3169 -22.3169 -21.6649 -21.6649 -21.6643 -21.6643 -13.7123 -13.7123 -5.9337 -5.9337 -5.4017 -5.4017 -5.3803 -5.3803 -0.4330 -0.4330 1.2271 1.2272 1.7248 1.7248 7.0010 7.0010 7.6380 7.6380 7.6554 7.6583 8.0911 8.0911 8.2922 8.2922 8.4330 8.4372 9.9939 9.9940 10.0704 10.0707 10.1885 10.1885 14.2666 14.2674 14.2675 14.2691 14.2877 14.2877 17.1776 17.1776 k = 0.2536 0.2534 0.2533 ( 2671 PWs) bands (ev): -45.5844 -45.5844 -22.3158 -22.3158 -21.6636 -21.6636 -21.6630 -21.6630 -13.7189 -13.7189 -5.9544 -5.9544 -5.4078 -5.4078 -5.3869 -5.3869 -0.4177 -0.4177 1.2495 1.2496 1.7474 1.7474 7.0233 7.0233 7.6748 7.6748 7.6937 7.6968 8.1564 8.1564 8.3079 8.3079 8.4405 8.4448 9.9869 9.9869 10.0669 10.0672 10.1626 10.1626 14.2175 14.2180 14.2180 14.2202 14.2390 14.2390 17.1021 17.1021 k = 0.2464 0.2462 0.2460 ( 2671 PWs) bands (ev): -45.5844 -45.5844 -22.3146 -22.3146 -21.6623 -21.6623 -21.6618 -21.6618 -13.7256 -13.7256 -5.9742 -5.9742 -5.4137 -5.4137 -5.3933 -5.3933 -0.4036 -0.4036 1.2708 1.2709 1.7664 1.7664 7.0489 7.0490 7.7116 7.7116 7.7324 7.7356 8.2246 8.2246 8.3260 8.3260 8.4499 8.4545 9.9822 9.9822 10.0656 10.0659 10.1369 10.1369 14.1680 14.1680 14.1681 14.1708 14.1897 14.1897 17.0257 17.0257 k = 0.2391 0.2390 0.2388 ( 2671 PWs) bands (ev): -45.5845 -45.5845 -22.3135 -22.3135 -21.6611 -21.6611 -21.6605 -21.6605 -13.7325 -13.7325 -5.9928 -5.9928 -5.4194 -5.4194 -5.3995 -5.3995 -0.3909 -0.3909 1.2912 1.2913 1.7819 1.7819 7.0782 7.0782 7.7485 7.7485 7.7713 7.7747 8.2938 8.2938 8.3478 8.3478 8.4615 8.4663 9.9798 9.9798 10.0663 10.0666 10.1114 10.1114 14.1173 14.1173 14.1184 14.1212 14.1401 14.1401 16.9485 16.9485 k = 0.2319 0.2317 0.2315 ( 2671 PWs) bands (ev): -45.5846 -45.5846 -22.3124 -22.3124 -21.6598 -21.6598 -21.6592 -21.6592 -13.7394 -13.7394 -6.0103 -6.0103 -5.4249 -5.4249 -5.4056 -5.4056 -0.3795 -0.3795 1.3105 1.3106 1.7938 1.7938 7.1112 7.1112 7.7854 7.7854 7.8104 7.8140 8.3521 8.3521 8.3852 8.3852 8.4752 8.4803 9.9797 9.9797 10.0691 10.0694 10.0860 10.0860 14.0662 14.0662 14.0684 14.0712 14.0902 14.0902 16.8707 16.8707 k = 0.2246 0.2245 0.2243 ( 2659 PWs) bands (ev): -45.5847 -45.5847 -22.3113 -22.3113 -21.6585 -21.6585 -21.6579 -21.6579 -13.7463 -13.7463 -6.0268 -6.0268 -5.4302 -5.4302 -5.4114 -5.4114 -0.3694 -0.3694 1.3286 1.3287 1.8023 1.8023 7.1480 7.1480 7.8222 7.8223 7.8497 7.8535 8.3836 8.3836 8.4536 8.4536 8.4911 8.4964 9.9818 9.9818 10.0610 10.0610 10.0739 10.0743 14.0146 14.0146 14.0182 14.0211 14.0400 14.0400 16.7925 16.7926 k = 0.2174 0.2172 0.2171 ( 2668 PWs) bands (ev): -45.5848 -45.5848 -22.3102 -22.3102 -21.6573 -21.6573 -21.6567 -21.6567 -13.7533 -13.7533 -6.0421 -6.0421 -5.4352 -5.4352 -5.4171 -5.4171 -0.3607 -0.3607 1.3456 1.3457 1.8073 1.8073 7.1885 7.1885 7.8589 7.8589 7.8891 7.8931 8.4107 8.4107 8.5092 8.5147 8.5303 8.5303 9.9861 9.9861 10.0363 10.0363 10.0807 10.0811 13.9626 13.9626 13.9679 13.9709 13.9898 13.9898 16.7141 16.7141 k = 0.2101 0.2100 0.2098 ( 2671 PWs) bands (ev): -45.5848 -45.5848 -22.3091 -22.3091 -21.6560 -21.6560 -21.6555 -21.6555 -13.7604 -13.7604 -6.0563 -6.0563 -5.4401 -5.4401 -5.4226 -5.4226 -0.3533 -0.3533 1.3614 1.3615 1.8091 1.8091 7.2327 7.2327 7.8952 7.8952 7.9286 7.9328 8.4389 8.4389 8.5295 8.5351 8.6096 8.6096 9.9923 9.9923 10.0123 10.0123 10.0895 10.0899 13.9104 13.9104 13.9175 13.9206 13.9394 13.9394 16.6355 16.6368 k = 0.2029 0.2027 0.2026 ( 2665 PWs) bands (ev): -45.5849 -45.5849 -22.3080 -22.3080 -21.6548 -21.6548 -21.6542 -21.6542 -13.7674 -13.7674 -6.0695 -6.0695 -5.4447 -5.4447 -5.4279 -5.4278 -0.3473 -0.3473 1.3759 1.3760 1.8078 1.8078 7.2803 7.2803 7.9313 7.9313 7.9681 7.9725 8.4689 8.4689 8.5520 8.5578 8.6907 8.6907 9.9865 9.9865 10.0028 10.0028 10.1001 10.1005 13.8581 13.8581 13.8672 13.8703 13.8891 13.8891 16.5570 16.5571 k = 0.1957 0.1955 0.1954 ( 2659 PWs) bands (ev): -45.5850 -45.5850 -22.3069 -22.3069 -21.6535 -21.6535 -21.6530 -21.6530 -13.7745 -13.7745 -6.0815 -6.0815 -5.4490 -5.4490 -5.4329 -5.4329 -0.3426 -0.3426 1.3893 1.3894 1.8037 1.8037 7.3309 7.3309 7.9668 7.9668 8.0076 8.0120 8.5009 8.5009 8.5767 8.5826 8.7731 8.7731 9.9636 9.9636 10.0131 10.0131 10.1126 10.1129 13.8057 13.8057 13.8168 13.8200 13.8389 13.8389 16.4787 16.4787 k = 0.1884 0.1883 0.1881 ( 2665 PWs) bands (ev): -45.5851 -45.5851 -22.3059 -22.3059 -21.6523 -21.6523 -21.6518 -21.6518 -13.7815 -13.7815 -6.0924 -6.0924 -5.4531 -5.4531 -5.4378 -5.4378 -0.3391 -0.3391 1.4014 1.4015 1.7969 1.7969 7.3844 7.3844 8.0018 8.0018 8.0468 8.0513 8.5348 8.5348 8.6035 8.6095 8.8565 8.8565 9.9406 9.9406 10.0258 10.0259 10.1268 10.1271 13.7534 13.7534 13.7666 13.7698 13.7888 13.7888 16.4008 16.4008 k = 0.1812 0.1810 0.1809 ( 2665 PWs) bands (ev): -45.5851 -45.5851 -22.3048 -22.3048 -21.6512 -21.6512 -21.6507 -21.6507 -13.7885 -13.7885 -6.1023 -6.1023 -5.4570 -5.4570 -5.4424 -5.4424 -0.3369 -0.3369 1.4124 1.4125 1.7878 1.7878 7.4402 7.4402 8.0362 8.0362 8.0857 8.0903 8.5708 8.5708 8.6325 8.6386 8.9408 8.9408 9.9181 9.9181 10.0407 10.0407 10.1426 10.1429 13.7014 13.7014 13.7165 13.7197 13.7389 13.7389 16.3234 16.3234 k = 0.1739 0.1738 0.1737 ( 2665 PWs) bands (ev): -45.5852 -45.5852 -22.3038 -22.3038 -21.6500 -21.6500 -21.6495 -21.6495 -13.7955 -13.7955 -6.1112 -6.1112 -5.4607 -5.4607 -5.4468 -5.4468 -0.3358 -0.3358 1.4222 1.4223 1.7765 1.7765 7.4980 7.4980 8.0697 8.0697 8.1242 8.1288 8.6088 8.6088 8.6637 8.6698 9.0257 9.0257 9.8961 9.8961 10.0573 10.0573 10.1600 10.1603 13.6498 13.6498 13.6666 13.6699 13.6892 13.6892 16.2467 16.2469 k = 0.1667 0.1665 0.1664 ( 2659 PWs) bands (ev): -45.5853 -45.5853 -22.3028 -22.3028 -21.6489 -21.6489 -21.6483 -21.6483 -13.8024 -13.8024 -6.1191 -6.1191 -5.4641 -5.4641 -5.4510 -5.4510 -0.3359 -0.3359 1.4308 1.4309 1.7635 1.7635 7.5574 7.5574 8.1025 8.1025 8.1621 8.1666 8.6488 8.6488 8.6969 8.7030 9.1111 9.1111 9.8747 9.8747 10.0757 10.0757 10.1788 10.1791 13.5988 13.5988 13.6169 13.6203 13.6398 13.6398 16.1709 16.1709 k = 0.1594 0.1593 0.1592 ( 2659 PWs) bands (ev): -45.5854 -45.5854 -22.3018 -22.3018 -21.6478 -21.6478 -21.6472 -21.6472 -13.8092 -13.8092 -6.1261 -6.1261 -5.4673 -5.4673 -5.4550 -5.4550 -0.3370 -0.3370 1.4384 1.4385 1.7488 1.7488 7.6178 7.6178 8.1343 8.1343 8.1991 8.2036 8.6907 8.6907 8.7323 8.7383 9.1966 9.1966 9.8539 9.8539 10.0957 10.0957 10.1989 10.1991 13.5484 13.5484 13.5676 13.5710 13.5907 13.5907 16.0961 16.0967 k = 0.1522 0.1521 0.1520 ( 2659 PWs) bands (ev): -45.5854 -45.5854 -22.3009 -22.3009 -21.6467 -21.6467 -21.6461 -21.6461 -13.8159 -13.8159 -6.1322 -6.1322 -5.4703 -5.4703 -5.4588 -5.4588 -0.3390 -0.3390 1.4449 1.4450 1.7328 1.7328 7.6788 7.6788 8.1651 8.1651 8.2351 8.2396 8.7344 8.7344 8.7697 8.7755 9.2820 9.2820 9.8338 9.8338 10.1171 10.1171 10.2202 10.2204 13.4988 13.4988 13.5186 13.5220 13.5420 13.5420 16.0226 16.0232 k = 0.1449 0.1448 0.1447 ( 2659 PWs) bands (ev): -45.5855 -45.5855 -22.2999 -22.2999 -21.6457 -21.6457 -21.6450 -21.6450 -13.8224 -13.8224 -6.1374 -6.1374 -5.4731 -5.4731 -5.4623 -5.4623 -0.3420 -0.3420 1.4504 1.4505 1.7159 1.7159 7.7398 7.7398 8.1949 8.1949 8.2700 8.2743 8.7797 8.7797 8.8090 8.8147 9.3671 9.3671 9.8145 9.8145 10.1398 10.1398 10.2426 10.2427 13.4502 13.4502 13.4700 13.4735 13.4938 13.4938 15.9503 15.9504 k = 0.1377 0.1376 0.1375 ( 2659 PWs) bands (ev): -45.5855 -45.5855 -22.2990 -22.2990 -21.6447 -21.6447 -21.6440 -21.6440 -13.8288 -13.8288 -6.1419 -6.1419 -5.4757 -5.4757 -5.4657 -5.4657 -0.3457 -0.3457 1.4550 1.4551 1.6981 1.6981 7.8004 7.8004 8.2237 8.2237 8.3035 8.3077 8.8265 8.8265 8.8502 8.8557 9.4517 9.4517 9.7958 9.7958 10.1636 10.1636 10.2658 10.2659 13.4028 13.4028 13.4220 13.4254 13.4461 13.4461 15.8798 15.8798 k = 0.1304 0.1303 0.1302 ( 2659 PWs) bands (ev): -45.5856 -45.5856 -22.2982 -22.2982 -21.6437 -21.6437 -21.6430 -21.6430 -13.8350 -13.8350 -6.1456 -6.1456 -5.4780 -5.4780 -5.4688 -5.4688 -0.3502 -0.3502 1.4588 1.4589 1.6798 1.6798 7.8600 7.8600 8.2515 8.2515 8.3356 8.3395 8.8747 8.8747 8.8932 8.8984 9.5354 9.5354 9.7780 9.7780 10.1883 10.1883 10.2897 10.2897 13.3565 13.3565 13.3745 13.3779 13.3990 13.3990 15.8110 15.8110 k = 0.1232 0.1231 0.1230 ( 2659 PWs) bands (ev): -45.5857 -45.5857 -22.2974 -22.2974 -21.6428 -21.6428 -21.6420 -21.6420 -13.8410 -13.8410 -6.1486 -6.1486 -5.4802 -5.4802 -5.4717 -5.4717 -0.3552 -0.3552 1.4617 1.4618 1.6612 1.6612 7.9182 7.9182 8.2784 8.2784 8.3660 8.3696 8.9238 8.9238 8.9376 8.9425 9.6180 9.6180 9.7609 9.7609 10.2137 10.2137 10.3141 10.3141 13.3116 13.3116 13.3277 13.3311 13.3527 13.3527 15.7442 15.7445 k = 0.1159 0.1159 0.1158 ( 2665 PWs) bands (ev): -45.5857 -45.5857 -22.2966 -22.2966 -21.6420 -21.6419 -21.6411 -21.6411 -13.8469 -13.8469 -6.1510 -6.1510 -5.4822 -5.4822 -5.4744 -5.4744 -0.3607 -0.3607 1.4640 1.4641 1.6425 1.6425 7.9743 7.9743 8.3045 8.3045 8.3946 8.3980 8.9737 8.9737 8.9832 8.9879 9.6989 9.6989 9.7448 9.7448 10.2397 10.2397 10.3387 10.3388 13.2681 13.2681 13.2816 13.2850 13.3073 13.3073 15.6795 15.6800 k = 0.1087 0.1086 0.1085 ( 2656 PWs) bands (ev): -45.5858 -45.5858 -22.2958 -22.2958 -21.6411 -21.6411 -21.6402 -21.6402 -13.8524 -13.8524 -6.1529 -6.1529 -5.4840 -5.4840 -5.4769 -5.4769 -0.3666 -0.3666 1.4657 1.4658 1.6240 1.6240 8.0278 8.0278 8.3300 8.3301 8.4215 8.4247 9.0240 9.0240 9.0298 9.0341 9.7292 9.7292 9.7781 9.7781 10.2660 10.2660 10.3635 10.3637 13.2262 13.2262 13.2365 13.2399 13.2631 13.2631 15.6173 15.6181 k = 0.1014 0.1014 0.1013 ( 2653 PWs) bands (ev): -45.5858 -45.5858 -22.2951 -22.2951 -21.6403 -21.6403 -21.6394 -21.6394 -13.8578 -13.8578 -6.1542 -6.1542 -5.4856 -5.4856 -5.4793 -5.4793 -0.3728 -0.3728 1.4668 1.4668 1.6058 1.6058 8.0782 8.0782 8.3551 8.3551 8.4465 8.4494 9.0744 9.0744 9.0770 9.0810 9.7148 9.7148 9.8548 9.8549 10.2925 10.2925 10.3882 10.3884 13.1858 13.1858 13.1924 13.1957 13.2201 13.2201 15.5577 15.5580 k = 0.0942 0.0941 0.0941 ( 2647 PWs) bands (ev): -45.5859 -45.5859 -22.2944 -22.2944 -21.6395 -21.6395 -21.6385 -21.6385 -13.8628 -13.8628 -6.1551 -6.1551 -5.4871 -5.4871 -5.4814 -5.4814 -0.3791 -0.3791 1.4674 1.4675 1.5881 1.5881 8.1250 8.1250 8.3800 8.3800 8.4697 8.4723 9.1242 9.1245 9.1245 9.1279 9.7012 9.7012 9.9288 9.9288 10.3189 10.3189 10.4125 10.4127 13.1469 13.1470 13.1496 13.1528 13.1789 13.1789 15.5008 15.5008 k = 0.0870 0.0869 0.0868 ( 2653 PWs) bands (ev): -45.5859 -45.5859 -22.2938 -22.2938 -21.6389 -21.6389 -21.6378 -21.6378 -13.8676 -13.8676 -6.1557 -6.1557 -5.4884 -5.4884 -5.4834 -5.4834 -0.3855 -0.3855 1.4676 1.4677 1.5712 1.5712 8.1676 8.1676 8.4048 8.4048 8.4910 8.4934 9.1712 9.1737 9.1737 9.1745 9.6886 9.6886 9.9995 9.9995 10.3450 10.3450 10.4362 10.4365 13.1081 13.1095 13.1095 13.1113 13.1399 13.1399 15.4470 15.4471 k = 0.0797 0.0797 0.0796 ( 2659 PWs) bands (ev): -45.5860 -45.5860 -22.2932 -22.2932 -21.6382 -21.6382 -21.6372 -21.6372 -13.8720 -13.8720 -6.1560 -6.1560 -5.4896 -5.4896 -5.4851 -5.4851 -0.3918 -0.3918 1.4675 1.4676 1.5550 1.5550 8.2056 8.2056 8.4297 8.4297 8.5104 8.5126 9.2173 9.2203 9.2218 9.2218 9.6769 9.6769 10.0664 10.0664 10.3707 10.3707 10.4592 10.4595 13.0684 13.0714 13.0733 13.0733 13.1034 13.1034 15.3967 15.3973 k = 0.0725 0.0724 0.0724 ( 2659 PWs) bands (ev): -45.5860 -45.5860 -22.2927 -22.2927 -21.6376 -21.6376 -21.6365 -21.6365 -13.8761 -13.8761 -6.1560 -6.1560 -5.4906 -5.4906 -5.4867 -5.4867 -0.3980 -0.3980 1.4672 1.4672 1.5398 1.5398 8.2389 8.2390 8.4546 8.4546 8.5281 8.5300 9.2621 9.2648 9.2681 9.2681 9.6661 9.6661 10.1289 10.1290 10.3959 10.3959 10.4811 10.4815 13.0305 13.0334 13.0384 13.0384 13.0700 13.0700 15.3495 15.3495 k = 0.0652 0.0652 0.0651 ( 2656 PWs) bands (ev): -45.5860 -45.5860 -22.2922 -22.2922 -21.6371 -21.6371 -21.6359 -21.6359 -13.8799 -13.8799 -6.1558 -6.1558 -5.4915 -5.4915 -5.4882 -5.4882 -0.4039 -0.4039 1.4666 1.4667 1.5257 1.5257 8.2676 8.2676 8.4793 8.4793 8.5439 8.5456 9.3049 9.3073 9.3122 9.3122 9.6563 9.6563 10.1866 10.1866 10.4203 10.4203 10.5017 10.5021 12.9949 12.9975 13.0049 13.0049 13.0398 13.0398 15.3061 15.3064 k = 0.0580 0.0579 0.0579 ( 2656 PWs) bands (ev): -45.5861 -45.5861 -22.2917 -22.2917 -21.6366 -21.6366 -21.6354 -21.6354 -13.8833 -13.8833 -6.1555 -6.1555 -5.4923 -5.4923 -5.4895 -5.4894 -0.4095 -0.4095 1.4660 1.4660 1.5128 1.5128 8.2917 8.2917 8.5034 8.5034 8.5580 8.5594 9.3454 9.3474 9.3536 9.3536 9.6476 9.6476 10.2387 10.2387 10.4439 10.4439 10.5209 10.5213 12.9617 12.9642 12.9733 12.9733 13.0129 13.0129 15.2667 15.2668 k = 0.0507 0.0507 0.0507 ( 2656 PWs) bands (ev): -45.5861 -45.5861 -22.2913 -22.2913 -21.6362 -21.6362 -21.6349 -21.6349 -13.8864 -13.8864 -6.1550 -6.1550 -5.4930 -5.4930 -5.4906 -5.4906 -0.4146 -0.4146 1.4653 1.4653 1.5011 1.5011 8.3118 8.3118 8.5262 8.5262 8.5704 8.5716 9.3827 9.3845 9.3916 9.3916 9.6398 9.6398 10.2848 10.2848 10.4665 10.4665 10.5384 10.5388 12.9314 12.9336 12.9439 12.9439 12.9893 12.9893 15.2315 15.2317 k = 0.0435 0.0434 0.0434 ( 2659 PWs) bands (ev): -45.5861 -45.5861 -22.2910 -22.2910 -21.6358 -21.6358 -21.6345 -21.6345 -13.8891 -13.8891 -6.1546 -6.1546 -5.4936 -5.4936 -5.4915 -5.4915 -0.4192 -0.4192 1.4645 1.4646 1.4909 1.4909 8.3282 8.3282 8.5473 8.5473 8.5810 8.5820 9.4165 9.4180 9.4259 9.4259 9.6331 9.6331 10.3244 10.3244 10.4880 10.4880 10.5539 10.5543 12.9042 12.9062 12.9174 12.9174 12.9688 12.9688 15.2003 15.2007 k = 0.0362 0.0362 0.0362 ( 2656 PWs) bands (ev): -45.5861 -45.5861 -22.2907 -22.2907 -21.6355 -21.6355 -21.6342 -21.6342 -13.8913 -13.8913 -6.1541 -6.1541 -5.4941 -5.4941 -5.4923 -5.4923 -0.4232 -0.4232 1.4638 1.4639 1.4822 1.4822 8.3414 8.3415 8.5660 8.5660 8.5900 8.5908 9.4462 9.4474 9.4558 9.4558 9.6274 9.6274 10.3573 10.3573 10.5079 10.5079 10.5675 10.5678 12.8806 12.8823 12.8941 12.8941 12.9514 12.9514 15.1737 15.1737 k = 0.0290 0.0290 0.0289 ( 2655 PWs) bands (ev): -45.5861 -45.5861 -22.2904 -22.2904 -21.6352 -21.6352 -21.6339 -21.6339 -13.8932 -13.8932 -6.1537 -6.1537 -5.4944 -5.4944 -5.4930 -5.4930 -0.4266 -0.4266 1.4632 1.4632 1.4749 1.4749 8.3518 8.3518 8.5820 8.5820 8.5973 8.5980 9.4712 9.4722 9.4811 9.4811 9.6227 9.6227 10.3835 10.3835 10.5257 10.5257 10.5787 10.5790 12.8607 12.8621 12.8745 12.8745 12.9371 12.9371 15.1517 15.1518 k = 0.0217 0.0217 0.0217 ( 2655 PWs) bands (ev): -45.5862 -45.5862 -22.2903 -22.2903 -21.6350 -21.6350 -21.6336 -21.6336 -13.8947 -13.8947 -6.1533 -6.1533 -5.4947 -5.4947 -5.4935 -5.4935 -0.4293 -0.4293 1.4627 1.4627 1.4692 1.4692 8.3596 8.3596 8.5947 8.5947 8.6030 8.6035 9.4913 9.4920 9.5011 9.5011 9.6191 9.6191 10.4033 10.4033 10.5406 10.5406 10.5877 10.5879 12.8450 12.8461 12.8588 12.8588 12.9260 12.9260 15.1345 15.1350 k = 0.0145 0.0145 0.0145 ( 2649 PWs) bands (ev): -45.5862 -45.5862 -22.2901 -22.2901 -21.6348 -21.6348 -21.6335 -21.6335 -13.8957 -13.8957 -6.1531 -6.1531 -5.4949 -5.4949 -5.4938 -5.4938 -0.4313 -0.4313 1.4623 1.4623 1.4651 1.4651 8.3650 8.3650 8.6040 8.6040 8.6071 8.6074 9.5059 9.5064 9.5157 9.5157 9.6166 9.6166 10.4170 10.4170 10.5520 10.5520 10.5942 10.5943 12.8336 12.8344 12.8474 12.8474 12.9181 12.9181 15.1221 15.1221 k = 0.0072 0.0072 0.0072 ( 2649 PWs) bands (ev): -45.5862 -45.5862 -22.2900 -22.2900 -21.6347 -21.6347 -21.6334 -21.6334 -13.8964 -13.8964 -6.1529 -6.1529 -5.4951 -5.4951 -5.4940 -5.4940 -0.4324 -0.4324 1.4621 1.4621 1.4626 1.4626 8.3682 8.3682 8.6095 8.6097 8.6097 8.6097 9.5148 9.5150 9.5245 9.5245 9.6151 9.6151 10.4251 10.4251 10.5590 10.5590 10.5981 10.5982 12.8268 12.8272 12.8405 12.8405 12.9133 12.9133 15.1146 15.1149 k = 0.0000 0.0000 0.0000 ( 2649 PWs) bands (ev): -45.5862 -45.5862 -22.2900 -22.2900 -21.6346 -21.6346 -21.6334 -21.6334 -13.8966 -13.8966 -6.1528 -6.1528 -5.4951 -5.4951 -5.4941 -5.4941 -0.4328 -0.4328 1.4618 1.4618 1.4620 1.4620 8.3692 8.3692 8.6104 8.6104 8.6116 8.6116 9.5179 9.5179 9.5274 9.5274 9.6146 9.6146 10.4277 10.4277 10.5615 10.5615 10.5994 10.5994 12.8246 12.8246 12.8382 12.8382 12.9117 12.9117 15.1124 15.1126 k = 0.0000 0.0000 0.0000 ( 2649 PWs) bands (ev): -45.5862 -45.5862 -22.2900 -22.2900 -21.6346 -21.6346 -21.6334 -21.6334 -13.8966 -13.8966 -6.1528 -6.1528 -5.4951 -5.4951 -5.4941 -5.4941 -0.4328 -0.4328 1.4618 1.4618 1.4620 1.4620 8.3692 8.3692 8.6104 8.6104 8.6116 8.6116 9.5179 9.5179 9.5274 9.5274 9.6146 9.6146 10.4277 10.4277 10.5615 10.5615 10.5994 10.5994 12.8246 12.8246 12.8382 12.8382 12.9117 12.9117 15.1122 15.1125 k = 0.0089-0.0000-0.0089 ( 2667 PWs) bands (ev): -45.5862 -45.5862 -22.2901 -22.2901 -21.6348 -21.6348 -21.6335 -21.6334 -13.8964 -13.8964 -6.1530 -6.1528 -5.4952 -5.4949 -5.4941 -5.4940 -0.4325 -0.4324 1.4619 1.4620 1.4627 1.4629 8.3666 8.3695 8.6069 8.6086 8.6107 8.6121 9.5158 9.5160 9.5240 9.5271 9.6114 9.6141 10.4114 10.4396 10.5442 10.5709 10.5994 10.6002 12.8263 12.8266 12.8389 12.8416 12.9126 12.9145 15.1137 15.1141 k = 0.0178-0.0000-0.0179 ( 2661 PWs) bands (ev): -45.5862 -45.5862 -22.2902 -22.2901 -21.6349 -21.6349 -21.6336 -21.6334 -13.8957 -13.8957 -6.1533 -6.1529 -5.4952 -5.4946 -5.4939 -5.4938 -0.4313 -0.4312 1.4622 1.4624 1.4649 1.4654 8.3617 8.3675 8.5989 8.6038 8.6085 8.6101 9.5090 9.5103 9.5168 9.5234 9.6051 9.6105 10.3908 10.4472 10.5210 10.5715 10.5984 10.6029 12.8302 12.8322 12.8451 12.8490 12.9173 12.9209 15.1173 15.1179 k = 0.0268-0.0000-0.0268 ( 2661 PWs) bands (ev): -45.5862 -45.5862 -22.2904 -22.2902 -21.6351 -21.6351 -21.6337 -21.6336 -13.8947 -13.8946 -6.1537 -6.1531 -5.4951 -5.4942 -5.4936 -5.4935 -0.4293 -0.4292 1.4628 1.4630 1.4687 1.4695 8.3544 8.3631 8.5870 8.5956 8.6043 8.6064 9.4963 9.4991 9.5067 9.5163 9.5969 9.6048 10.3658 10.4501 10.4932 10.5657 10.5956 10.6053 12.8353 12.8404 12.8576 12.8615 12.9257 12.9308 15.1236 15.1244 k = 0.0357-0.0000-0.0357 ( 2663 PWs) bands (ev): -45.5862 -45.5862 -22.2906 -22.2904 -21.6354 -21.6353 -21.6339 -21.6337 -13.8932 -13.8931 -6.1543 -6.1534 -5.4949 -5.4937 -5.4931 -5.4930 -0.4266 -0.4264 1.4637 1.4639 1.4741 1.4751 8.3443 8.3561 8.5714 8.5839 8.5984 8.6012 9.4774 9.4812 9.4941 9.5049 9.5886 9.5983 10.3365 10.4444 10.4652 10.5561 10.5906 10.6049 12.8422 12.8504 12.8757 12.8794 12.9381 12.9442 15.1323 15.1334 k = 0.0446-0.0000-0.0446 ( 2659 PWs) bands (ev): -45.5861 -45.5861 -22.2909 -22.2906 -21.6358 -21.6356 -21.6341 -21.6339 -13.8913 -13.8912 -6.1550 -6.1539 -5.4946 -5.4931 -5.4925 -5.4923 -0.4232 -0.4229 1.4647 1.4651 1.4810 1.4821 8.3314 8.3463 8.5524 8.5687 8.5908 8.5945 9.4522 9.4567 9.4781 9.4889 9.5818 9.5924 10.3030 10.4148 10.4527 10.5436 10.5833 10.6009 12.8513 12.8621 12.8987 12.9025 12.9543 12.9612 15.1434 15.1447 k = 0.0535-0.0000-0.0536 ( 2663 PWs) bands (ev): -45.5861 -45.5861 -22.2912 -22.2909 -21.6363 -21.6361 -21.6344 -21.6341 -13.8890 -13.8889 -6.1558 -6.1545 -5.4941 -5.4923 -5.4917 -5.4914 -0.4191 -0.4186 1.4661 1.4665 1.4893 1.4906 8.3152 8.3333 8.5304 8.5506 8.5817 8.5862 9.4210 9.4259 9.4585 9.4682 9.5770 9.5877 10.2655 10.3731 10.4446 10.5288 10.5735 10.5933 12.8630 12.8756 12.9258 12.9300 12.9744 12.9820 15.1566 15.1582 k = 0.0625-0.0000-0.0625 ( 2663 PWs) bands (ev): -45.5861 -45.5861 -22.2916 -22.2912 -21.6369 -21.6366 -21.6346 -21.6343 -13.8863 -13.8862 -6.1567 -6.1552 -5.4936 -5.4915 -5.4906 -5.4903 -0.4144 -0.4138 1.4676 1.4681 1.4989 1.5003 8.2955 8.3167 8.5058 8.5299 8.5712 8.5766 9.3841 9.3896 9.4355 9.4438 9.5740 9.5842 10.2240 10.3261 10.4345 10.5119 10.5614 10.5822 12.8773 12.8914 12.9560 12.9610 12.9986 13.0070 15.1719 15.1738 k = 0.0714-0.0001-0.0714 ( 2661 PWs) bands (ev): -45.5861 -45.5861 -22.2920 -22.2916 -21.6376 -21.6372 -21.6349 -21.6345 -13.8832 -13.8831 -6.1578 -6.1560 -5.4929 -5.4905 -5.4894 -5.4888 -0.4091 -0.4084 1.4694 1.4700 1.5097 1.5112 8.2719 8.2958 8.4794 8.5070 8.5594 8.5656 9.3423 9.3484 9.4093 9.4163 9.5724 9.5819 10.1789 10.2749 10.4220 10.4930 10.5470 10.5679 12.8942 12.9094 12.9881 12.9946 13.0272 13.0370 15.1891 15.1911 k = 0.0803-0.0001-0.0804 ( 2660 PWs) bands (ev): -45.5860 -45.5860 -22.2925 -22.2920 -21.6384 -21.6379 -21.6351 -21.6348 -13.8797 -13.8797 -6.1589 -6.1570 -5.4921 -5.4895 -5.4878 -5.4871 -0.4034 -0.4024 1.4714 1.4720 1.5217 1.5232 8.2440 8.2702 8.4516 8.4822 8.5463 8.5533 9.2963 9.3033 9.3802 9.3860 9.5717 9.5806 10.1303 10.2200 10.4072 10.4723 10.5305 10.5508 12.9139 12.9299 13.0212 13.0294 13.0608 13.0722 15.2079 15.2102 k = 0.0892-0.0001-0.0893 ( 2664 PWs) bands (ev): -45.5860 -45.5860 -22.2930 -22.2925 -21.6393 -21.6387 -21.6355 -21.6350 -13.8759 -13.8759 -6.1602 -6.1580 -5.4912 -5.4883 -5.4859 -5.4850 -0.3972 -0.3961 1.4737 1.4743 1.5346 1.5362 8.2118 8.2395 8.4230 8.4559 8.5323 8.5399 9.2469 9.2549 9.3487 9.3535 9.5719 9.5801 10.0786 10.1618 10.3903 10.4501 10.5121 10.5315 12.9362 12.9527 13.0552 13.0646 13.0996 13.1122 15.2282 15.2307 k = 0.0981-0.0001-0.0982 ( 2662 PWs) bands (ev): -45.5860 -45.5860 -22.2936 -22.2930 -21.6403 -21.6396 -21.6358 -21.6353 -13.8718 -13.8717 -6.1615 -6.1592 -5.4902 -5.4870 -5.4836 -5.4825 -0.3907 -0.3893 1.4761 1.4769 1.5484 1.5500 8.1752 8.2036 8.3937 8.4281 8.5174 8.5256 9.1948 9.2040 9.3149 9.3191 9.5726 9.5803 10.0242 10.1007 10.3717 10.4265 10.4919 10.5102 12.9611 12.9780 13.0905 13.1002 13.1430 13.1561 15.2498 15.2525 k = 0.1071-0.0001-0.1071 ( 2658 PWs) bands (ev): -45.5859 -45.5859 -22.2942 -22.2935 -21.6413 -21.6405 -21.6361 -21.6356 -13.8673 -13.8672 -6.1628 -6.1603 -5.4891 -5.4857 -5.4809 -5.4796 -0.3839 -0.3822 1.4788 1.4796 1.5628 1.5645 8.1345 8.1628 8.3635 8.3986 8.5019 8.5105 9.1406 9.1511 9.2793 9.2829 9.5738 9.5811 9.9675 10.0374 10.3516 10.4018 10.4702 10.4875 12.9885 13.0057 13.1272 13.1370 13.1898 13.2030 15.2725 15.2754 k = 0.1160-0.0001-0.1161 ( 2658 PWs) bands (ev): -45.5859 -45.5859 -22.2948 -22.2941 -21.6425 -21.6416 -21.6364 -21.6359 -13.8626 -13.8625 -6.1642 -6.1616 -5.4878 -5.4842 -5.4778 -5.4763 -0.3770 -0.3749 1.4817 1.4825 1.5776 1.5794 8.0899 8.1175 8.3323 8.3673 8.4860 8.4948 9.0846 9.0966 9.2420 9.2452 9.5754 9.5824 9.9090 9.9723 10.3302 10.3762 10.4474 10.4640 13.0183 13.0356 13.1657 13.1753 13.2390 13.2522 15.2961 15.2992 k = 0.1249-0.0001-0.1250 ( 2660 PWs) bands (ev): -45.5858 -45.5858 -22.2955 -22.2948 -21.6437 -21.6427 -21.6368 -21.6362 -13.8575 -13.8574 -6.1656 -6.1627 -5.4865 -5.4827 -5.4742 -5.4726 -0.3699 -0.3674 1.4847 1.4856 1.5927 1.5948 8.0420 8.0684 8.2995 8.3340 8.4698 8.4789 9.0274 9.0408 9.2033 9.2063 9.5772 9.5840 9.8494 9.9063 10.3077 10.3497 10.4237 10.4401 13.0503 13.0678 13.2057 13.2150 13.2902 13.3032 15.3205 15.3237 k = 0.1338-0.0001-0.1339 ( 2664 PWs) bands (ev): -45.5858 -45.5858 -22.2963 -22.2954 -21.6449 -21.6439 -21.6372 -21.6366 -13.8522 -13.8521 -6.1669 -6.1639 -5.4851 -5.4811 -5.4702 -5.4684 -0.3627 -0.3598 1.4879 1.4889 1.6079 1.6104 7.9911 8.0163 8.2649 8.2985 8.4534 8.4627 8.9691 8.9839 9.1636 9.1663 9.5788 9.5855 9.7898 9.8403 10.2840 10.3225 10.3999 10.4166 13.0845 13.1020 13.2473 13.2563 13.3428 13.3556 15.3454 15.3488 k = 0.1428-0.0001-0.1429 ( 2674 PWs) bands (ev): -45.5857 -45.5857 -22.2971 -22.2962 -21.6463 -21.6452 -21.6376 -21.6369 -13.8467 -13.8466 -6.1681 -6.1649 -5.4836 -5.4794 -5.4657 -5.4638 -0.3556 -0.3522 1.4912 1.4924 1.6230 1.6259 7.9379 7.9616 8.2281 8.2607 8.4369 8.4464 8.9100 8.9261 9.1229 9.1256 9.5793 9.5858 9.7317 9.7757 10.2590 10.2942 10.3766 10.3939 13.1207 13.1382 13.2902 13.2990 13.3964 13.4091 15.3707 15.3743 k = 0.1517-0.0001-0.1518 ( 2672 PWs) bands (ev): -45.5857 -45.5857 -22.2978 -22.2970 -21.6477 -21.6465 -21.6380 -21.6373 -13.8409 -13.8408 -6.1691 -6.1658 -5.4820 -5.4776 -5.4608 -5.4587 -0.3485 -0.3447 1.4946 1.4961 1.6377 1.6413 7.8829 7.9052 8.1890 8.2204 8.4204 8.4301 8.8501 8.8674 9.0816 9.0841 9.5756 9.5821 9.6797 9.7155 10.2326 10.2646 10.3547 10.3725 13.1588 13.1762 13.3344 13.3429 13.4509 13.4634 15.3963 15.4001 k = 0.1606-0.0001-0.1607 ( 2676 PWs) bands (ev): -45.5856 -45.5856 -22.2987 -22.2978 -21.6491 -21.6479 -21.6384 -21.6377 -13.8350 -13.8349 -6.1699 -6.1665 -5.4804 -5.4758 -5.4555 -5.4533 -0.3416 -0.3373 1.4982 1.4999 1.6519 1.6563 7.8266 7.8474 8.1476 8.1778 8.4036 8.4137 8.7896 8.8078 9.0398 9.0422 9.5573 9.5676 9.6446 9.6673 10.2046 10.2336 10.3348 10.3530 13.1985 13.2159 13.3796 13.3878 13.5061 13.5184 15.4220 15.4259 k = 0.1695-0.0001-0.1696 ( 2670 PWs) bands (ev): -45.5856 -45.5856 -22.2995 -22.2985 -21.6506 -21.6493 -21.6388 -21.6380 -13.8289 -13.8288 -6.1704 -6.1669 -5.4786 -5.4738 -5.4498 -5.4474 -0.3349 -0.3300 1.5018 1.5038 1.6655 1.6708 7.7694 7.7888 8.1039 8.1329 8.3867 8.3975 8.7285 8.7471 8.9976 8.9999 9.5168 9.5335 9.6328 9.6425 10.1750 10.2009 10.3177 10.3357 13.2399 13.2571 13.4256 13.4336 13.5616 13.5737 15.4477 15.4517 k = 0.1784-0.0001-0.1786 ( 2674 PWs) bands (ev): -45.5855 -45.5855 -22.3004 -22.2994 -21.6521 -21.6508 -21.6392 -21.6384 -13.8227 -13.8226 -6.1706 -6.1670 -5.4768 -5.4718 -5.4437 -5.4412 -0.3284 -0.3229 1.5055 1.5078 1.6781 1.6845 7.7117 7.7297 8.0581 8.0858 8.3695 8.3812 8.6668 8.6853 8.9553 8.9573 9.4671 9.4845 9.6326 9.6368 10.1437 10.1667 10.3035 10.3209 13.2826 13.2997 13.4722 13.4801 13.6174 13.6293 15.4732 15.4773 k = 0.1874-0.0001-0.1875 ( 2674 PWs) bands (ev): -45.5855 -45.5855 -22.3013 -22.3003 -21.6537 -21.6523 -21.6396 -21.6388 -13.8163 -13.8162 -6.1704 -6.1666 -5.4749 -5.4698 -5.4373 -5.4347 -0.3223 -0.3162 1.5092 1.5119 1.6899 1.6974 7.6539 7.6707 8.0102 8.0367 8.3517 8.3649 8.6045 8.6223 8.9130 8.9148 9.4168 9.4321 9.6363 9.6391 10.1108 10.1310 10.2924 10.3088 13.3266 13.3436 13.5194 13.5270 13.6734 13.6850 15.4984 15.5027 k = 0.1963-0.0001-0.1964 ( 2674 PWs) bands (ev): -45.5854 -45.5854 -22.3022 -22.3012 -21.6552 -21.6538 -21.6400 -21.6393 -13.8099 -13.8098 -6.1697 -6.1658 -5.4730 -5.4677 -5.4306 -5.4280 -0.3164 -0.3097 1.5129 1.5160 1.7004 1.7092 7.5962 7.6119 7.9606 7.9859 8.3330 8.3485 8.5420 8.5579 8.8706 8.8722 9.3688 9.3814 9.6419 9.6447 10.0765 10.0941 10.2843 10.2995 13.3717 13.3886 13.5667 13.5741 13.7294 13.7407 15.5233 15.5277 k = 0.2052-0.0002-0.2054 ( 2674 PWs) bands (ev): -45.5853 -45.5853 -22.3031 -22.3021 -21.6568 -21.6554 -21.6405 -21.6397 -13.8034 -13.8033 -6.1684 -6.1645 -5.4710 -5.4656 -5.4238 -5.4211 -0.3110 -0.3036 1.5165 1.5201 1.7098 1.7199 7.5391 7.5537 7.9094 7.9335 8.3126 8.3319 8.4797 8.4922 8.8285 8.8299 9.3247 9.3345 9.6487 9.6518 10.0410 10.0562 10.2790 10.2930 13.4177 13.4345 13.6142 13.6214 13.7853 13.7963 15.5477 15.5522 k = 0.2141-0.0002-0.2143 ( 2672 PWs) bands (ev): -45.5853 -45.5853 -22.3041 -22.3030 -21.6585 -21.6570 -21.6409 -21.6401 -13.7968 -13.7967 -6.1666 -6.1626 -5.4689 -5.4634 -5.4168 -5.4140 -0.3059 -0.2980 1.5199 1.5241 1.7178 1.7294 7.4826 7.4963 7.8570 7.8798 8.2889 8.3149 8.4189 8.4258 8.7865 8.7877 9.2853 9.2926 9.6564 9.6599 10.0046 10.0177 10.2765 10.2892 13.4646 13.4812 13.6616 13.6687 13.8410 13.8517 15.5715 15.5761 k = 0.2231-0.0002-0.2232 ( 2666 PWs) bands (ev): -45.5852 -45.5852 -22.3050 -22.3039 -21.6601 -21.6586 -21.6413 -21.6405 -13.7903 -13.7902 -6.1641 -6.1600 -5.4668 -5.4611 -5.4098 -5.4069 -0.3013 -0.2927 1.5233 1.5281 1.7245 1.7377 7.4271 7.4398 7.8034 7.8251 8.2582 8.2966 8.3566 8.3667 8.7449 8.7460 9.2512 9.2564 9.6646 9.6686 9.9675 9.9786 10.2767 10.2881 13.5121 13.5285 13.7088 13.7157 13.8964 13.9069 15.5947 15.5994 k = 0.2320-0.0002-0.2321 ( 2668 PWs) bands (ev): -45.5851 -45.5851 -22.3060 -22.3048 -21.6617 -21.6602 -21.6418 -21.6409 -13.7837 -13.7836 -6.1609 -6.1567 -5.4647 -5.4589 -5.4027 -5.3998 -0.2972 -0.2879 1.5263 1.5318 1.7298 1.7446 7.3725 7.3843 7.7490 7.7694 8.2153 8.2674 8.2995 8.3229 8.7038 8.7047 9.2227 9.2262 9.6733 9.6777 9.9299 9.9393 10.2793 10.2894 13.5601 13.5764 13.7557 13.7624 13.9514 13.9616 15.6172 15.6220 k = 0.2409-0.0002-0.2411 ( 2666 PWs) bands (ev): -45.5851 -45.5851 -22.3069 -22.3058 -21.6634 -21.6618 -21.6422 -21.6413 -13.7772 -13.7771 -6.1569 -6.1527 -5.4625 -5.4566 -5.3958 -5.3928 -0.2935 -0.2836 1.5291 1.5353 1.7337 1.7502 7.3191 7.3301 7.6940 7.7132 8.1597 8.2063 8.2728 8.2913 8.6631 8.6639 9.2001 9.2023 9.6822 9.6872 9.8921 9.9001 10.2843 10.2932 13.6084 13.6246 13.8020 13.8085 14.0060 14.0159 15.6389 15.6438 k = 0.2498-0.0002-0.2500 ( 2660 PWs) bands (ev): -45.5850 -45.5850 -22.3079 -22.3067 -21.6650 -21.6635 -21.6426 -21.6418 -13.7708 -13.7707 -6.1521 -6.1478 -5.4603 -5.4543 -5.3890 -5.3860 -0.2904 -0.2799 1.5315 1.5385 1.7364 1.7546 7.2669 7.2772 7.6386 7.6566 8.0962 8.1358 8.2548 8.2670 8.6229 8.6237 9.1834 9.1847 9.6911 9.6968 9.8544 9.8612 10.2915 10.2992 13.6570 13.6729 13.8477 13.8541 14.0600 14.0696 15.6598 15.6648 k = 0.2587-0.0002-0.2589 ( 2666 PWs) bands (ev): -45.5849 -45.5849 -22.3088 -22.3077 -21.6667 -21.6651 -21.6431 -21.6422 -13.7644 -13.7643 -6.1465 -6.1422 -5.4581 -5.4520 -5.3824 -5.3794 -0.2877 -0.2766 1.5334 1.5412 1.7380 1.7579 7.2160 7.2257 7.5829 7.5997 8.0289 8.0635 8.2379 8.2463 8.5835 8.5842 9.1724 9.1737 9.6995 9.7061 9.8173 9.8235 10.3006 10.3073 13.7056 13.7214 13.8926 13.8989 14.1134 14.1227 15.6798 15.6849 k = 0.2677-0.0002-0.2679 ( 2664 PWs) bands (ev): -45.5849 -45.5849 -22.3098 -22.3087 -21.6683 -21.6667 -21.6435 -21.6426 -13.7581 -13.7580 -6.1400 -6.1356 -5.4559 -5.4497 -5.3762 -5.3731 -0.2855 -0.2739 1.5347 1.5433 1.7386 1.7602 7.1665 7.1755 7.5273 7.5429 7.9600 7.9908 8.2213 8.2274 8.5448 8.5456 9.1671 9.1688 9.7061 9.7139 9.7819 9.7887 10.3117 10.3173 13.7542 13.7697 13.9366 13.9428 14.1660 14.1750 15.6989 15.7040 k = 0.2766-0.0002-0.2768 ( 2662 PWs) bands (ev): -45.5848 -45.5848 -22.3107 -22.3096 -21.6699 -21.6684 -21.6439 -21.6430 -13.7519 -13.7518 -6.1326 -6.1282 -5.4536 -5.4474 -5.3704 -5.3673 -0.2838 -0.2717 1.5353 1.5447 1.7384 1.7616 7.1184 7.1268 7.4718 7.4862 7.8905 7.9182 8.2047 8.2099 8.5069 8.5078 9.1673 9.1697 9.7052 9.7149 9.7532 9.7629 10.3243 10.3290 13.8025 13.8178 13.9797 13.9857 14.2179 14.2265 15.7171 15.7223 k = 0.2855-0.0002-0.2857 ( 2664 PWs) bands (ev): -45.5847 -45.5847 -22.3117 -22.3106 -21.6715 -21.6700 -21.6443 -21.6435 -13.7458 -13.7458 -6.1243 -6.1199 -5.4514 -5.4451 -5.3651 -5.3619 -0.2826 -0.2700 1.5351 1.5452 1.7377 1.7623 7.0716 7.0795 7.4168 7.4299 7.8211 7.8462 8.1882 8.1932 8.4700 8.4709 9.1726 9.1758 9.6865 9.6948 9.7462 9.7564 10.3385 10.3423 13.8504 13.8655 14.0217 14.0276 14.2688 14.2771 15.7343 15.7395 k = 0.2944-0.0002-0.2946 ( 2660 PWs) bands (ev): -45.5847 -45.5847 -22.3126 -22.3115 -21.6731 -21.6715 -21.6447 -21.6439 -13.7399 -13.7399 -6.1151 -6.1106 -5.4492 -5.4429 -5.3603 -5.3571 -0.2819 -0.2689 1.5341 1.5447 1.7367 1.7625 7.0264 7.0337 7.3623 7.3742 7.7525 7.7752 8.1718 8.1772 8.4340 8.4351 9.1826 9.1868 9.6563 9.6635 9.7522 9.7622 10.3540 10.3570 13.8978 13.9126 14.0626 14.0683 14.3186 14.3267 15.7505 15.7558 k = 0.3033-0.0002-0.3036 ( 2670 PWs) bands (ev): -45.5846 -45.5846 -22.3135 -22.3124 -21.6747 -21.6731 -21.6451 -21.6443 -13.7342 -13.7341 -6.1050 -6.1005 -5.4470 -5.4406 -5.3561 -5.3529 -0.2816 -0.2683 1.5321 1.5431 1.7357 1.7624 6.9825 6.9893 7.3084 7.3192 7.6850 7.7055 8.1556 8.1617 8.3992 8.4004 9.1967 9.2019 9.6239 9.6313 9.7610 9.7715 10.3705 10.3728 13.9446 13.9591 14.1022 14.1078 14.3674 14.3751 15.7658 15.7711 k = 0.3123-0.0002-0.3125 ( 2670 PWs) bands (ev): -45.5845 -45.5845 -22.3144 -22.3134 -21.6762 -21.6747 -21.6455 -21.6447 -13.7287 -13.7286 -6.0940 -6.0895 -5.4449 -5.4384 -5.3526 -5.3494 -0.2818 -0.2682 1.5291 1.5402 1.7348 1.7622 6.9401 6.9465 7.2555 7.2650 7.6190 7.6375 8.1399 8.1466 8.3655 8.3668 9.2138 9.2202 9.5923 9.6008 9.7707 9.7820 10.3880 10.3897 13.9906 14.0048 14.1405 14.1460 14.4149 14.4222 15.7800 15.7854 k = 0.3212-0.0002-0.3214 ( 2672 PWs) bands (ev): -45.5845 -45.5845 -22.3153 -22.3142 -21.6776 -21.6762 -21.6459 -21.6451 -13.7233 -13.7232 -6.0821 -6.0777 -5.4428 -5.4362 -5.3499 -5.3466 -0.2824 -0.2685 1.5250 1.5360 1.7344 1.7620 6.8992 6.9051 7.2036 7.2119 7.5549 7.5714 8.1246 8.1318 8.3330 8.3344 9.2330 9.2408 9.5630 9.5730 9.7808 9.7929 10.4061 10.4075 14.0356 14.0495 14.1774 14.1828 14.4610 14.4680 15.7933 15.7986 k = 0.3301-0.0002-0.3304 ( 2680 PWs) bands (ev): -45.5844 -45.5844 -22.3162 -22.3151 -21.6791 -21.6777 -21.6463 -21.6455 -13.7181 -13.7181 -6.0695 -6.0650 -5.4407 -5.4341 -5.3479 -5.3445 -0.2834 -0.2694 1.5199 1.5306 1.7344 1.7620 6.8598 6.8652 7.1530 7.1600 7.4928 7.5076 8.1098 8.1174 8.3017 8.3033 9.2524 9.2618 9.5377 9.5496 9.7910 9.8041 10.4247 10.4259 14.0795 14.0931 14.2129 14.2182 14.5056 14.5123 15.8055 15.8109 k = 0.3390-0.0002-0.3393 ( 2676 PWs) bands (ev): -45.5844 -45.5844 -22.3170 -22.3160 -21.6804 -21.6790 -21.6466 -21.6458 -13.7132 -13.7132 -6.0560 -6.0515 -5.4387 -5.4321 -5.3467 -5.3433 -0.2847 -0.2706 1.5138 1.5240 1.7351 1.7623 6.8218 6.8268 7.1038 7.1096 7.4332 7.4462 8.0955 8.1035 8.2718 8.2735 9.2699 9.2807 9.5184 9.5325 9.8012 9.8153 10.4435 10.4449 14.1223 14.1355 14.2469 14.2520 14.5487 14.5550 15.8168 15.8221 k = 0.3480-0.0003-0.3482 ( 2674 PWs) bands (ev): -45.5843 -45.5843 -22.3177 -22.3168 -21.6817 -21.6804 -21.6469 -21.6462 -13.7085 -13.7085 -6.0418 -6.0374 -5.4368 -5.4301 -5.3464 -5.3430 -0.2863 -0.2723 1.5069 1.5164 1.7363 1.7628 6.7854 6.7899 7.0562 7.0607 7.3761 7.3875 8.0819 8.0900 8.2432 8.2451 9.2822 9.2942 9.5082 9.5244 9.8114 9.8267 10.4625 10.4641 14.1637 14.1765 14.2793 14.2844 14.5901 14.5961 15.8272 15.8324 k = 0.3569-0.0003-0.3571 ( 2666 PWs) bands (ev): -45.5842 -45.5842 -22.3185 -22.3175 -21.6829 -21.6816 -21.6472 -21.6465 -13.7040 -13.7040 -6.0270 -6.0226 -5.4350 -5.4282 -5.3470 -5.3434 -0.2882 -0.2743 1.4992 1.5079 1.7381 1.7637 6.7504 6.7545 7.0103 7.0137 7.3218 7.3316 8.0688 8.0769 8.2160 8.2180 9.2870 9.2988 9.5101 9.5274 9.8215 9.8380 10.4815 10.4834 14.2036 14.2160 14.3101 14.3151 14.6297 14.6353 15.8366 15.8417 k = 0.3658-0.0003-0.3661 ( 2664 PWs) bands (ev): -45.5842 -45.5842 -22.3192 -22.3183 -21.6841 -21.6829 -21.6475 -21.6468 -13.6998 -13.6998 -6.0116 -6.0073 -5.4332 -5.4263 -5.3485 -5.3448 -0.2902 -0.2766 1.4909 1.4988 1.7405 1.7648 6.7170 6.7206 6.9665 6.9687 7.2703 7.2787 8.0563 8.0644 8.1902 8.1924 9.2833 9.2939 9.5241 9.5418 9.8315 9.8493 10.5004 10.5026 14.2419 14.2538 14.3393 14.3441 14.6673 14.6726 15.8450 15.8501 k = 0.3747-0.0003-0.3750 ( 2664 PWs) bands (ev): -45.5841 -45.5841 -22.3198 -22.3190 -21.6853 -21.6841 -21.6477 -21.6471 -13.6958 -13.6958 -5.9958 -5.9916 -5.4316 -5.4246 -5.3508 -5.3470 -0.2925 -0.2791 1.4822 1.4893 1.7432 1.7663 6.6851 6.6882 6.9247 6.9260 7.2219 7.2289 8.0446 8.0525 8.1658 8.1681 9.2731 9.2818 9.5475 9.5652 9.8415 9.8607 10.5189 10.5214 14.2785 14.2900 14.3667 14.3715 14.7030 14.7078 15.8526 15.8576 k = 0.3836-0.0003-0.3839 ( 2666 PWs) bands (ev): -45.5841 -45.5841 -22.3205 -22.3197 -21.6863 -21.6852 -21.6480 -21.6474 -13.6921 -13.6921 -5.9797 -5.9755 -5.4301 -5.4229 -5.3539 -5.3499 -0.2948 -0.2819 1.4732 1.4795 1.7463 1.7679 6.6547 6.6575 6.8852 6.8859 7.1765 7.1823 8.0336 8.0413 8.1429 8.1453 9.2587 9.2657 9.5765 9.5946 9.8514 9.8720 10.5370 10.5397 14.3132 14.3242 14.3925 14.3972 14.7365 14.7410 15.8594 15.8642 k = 0.3926-0.0003-0.3929 ( 2660 PWs) bands (ev): -45.5841 -45.5841 -22.3210 -22.3203 -21.6873 -21.6863 -21.6482 -21.6476 -13.6887 -13.6886 -5.9633 -5.9593 -5.4287 -5.4213 -5.3578 -5.3536 -0.2972 -0.2848 1.4642 1.4697 1.7496 1.7697 6.6259 6.6283 6.8477 6.8489 7.1343 7.1390 8.0234 8.0307 8.1214 8.1240 9.2422 9.2477 9.6084 9.6272 9.8613 9.8835 10.5545 10.5574 14.3459 14.3564 14.4165 14.4211 14.7678 14.7720 15.8654 15.8700 k = 0.4015-0.0003-0.4018 ( 2660 PWs) bands (ev): -45.5840 -45.5840 -22.3216 -22.3209 -21.6882 -21.6873 -21.6484 -21.6479 -13.6855 -13.6854 -5.9469 -5.9430 -5.4274 -5.4199 -5.3624 -5.3580 -0.2996 -0.2878 1.4553 1.4601 1.7530 1.7715 6.5987 6.6008 6.8129 6.8148 7.0953 7.0991 8.0140 8.0209 8.1014 8.1041 9.2251 9.2294 9.6412 9.6610 9.8714 9.8950 10.5712 10.5742 14.3764 14.3864 14.4388 14.4433 14.7968 14.8006 15.8706 15.8750 k = 0.4104-0.0003-0.4107 ( 2666 PWs) bands (ev): -45.5840 -45.5840 -22.3221 -22.3215 -21.6891 -21.6882 -21.6486 -21.6481 -13.6825 -13.6825 -5.9307 -5.9269 -5.4264 -5.4185 -5.3677 -5.3628 -0.3019 -0.2908 1.4467 1.4509 1.7565 1.7734 6.5732 6.5750 6.7810 6.7835 7.0595 7.0625 8.0055 8.0119 8.0829 8.0857 9.2081 9.2115 9.6734 9.6943 9.8818 9.9068 10.5871 10.5901 14.4048 14.4142 14.4593 14.4637 14.8235 14.8270 15.8752 15.8793 k = 0.4193-0.0003-0.4196 ( 2672 PWs) bands (ev): -45.5839 -45.5839 -22.3226 -22.3220 -21.6899 -21.6891 -21.6488 -21.6484 -13.6799 -13.6799 -5.9147 -5.9111 -5.4255 -5.4173 -5.3734 -5.3681 -0.3041 -0.2939 1.4384 1.4421 1.7599 1.7752 6.5495 6.5511 6.7521 6.7551 7.0271 7.0292 7.9979 8.0038 8.0659 8.0687 9.1920 9.1946 9.7039 9.7258 9.8927 9.9187 10.6018 10.6048 14.4307 14.4395 14.4780 14.4823 14.8478 14.8509 15.8791 15.8829 k = 0.4283-0.0003-0.4286 ( 2664 PWs) bands (ev): -45.5839 -45.5839 -22.3230 -22.3225 -21.6906 -21.6898 -21.6489 -21.6486 -13.6775 -13.6775 -5.8993 -5.8959 -5.4248 -5.4163 -5.3794 -5.3736 -0.3062 -0.2968 1.4307 1.4339 1.7633 1.7769 6.5277 6.5291 6.7265 6.7297 6.9979 6.9995 7.9912 7.9967 8.0504 8.0533 9.1769 9.1790 9.7319 9.7543 9.9045 9.9309 10.6155 10.6184 14.4542 14.4624 14.4949 14.4992 14.8696 14.8723 15.8824 15.8859 k = 0.4372-0.0003-0.4375 ( 2670 PWs) bands (ev): -45.5839 -45.5839 -22.3234 -22.3229 -21.6912 -21.6906 -21.6491 -21.6488 -13.6754 -13.6754 -5.8846 -5.8815 -5.4244 -5.4155 -5.3855 -5.3791 -0.3080 -0.2997 1.4237 1.4265 1.7665 1.7784 6.5079 6.5092 6.7039 6.7072 6.9721 6.9732 7.9856 7.9906 8.0363 8.0392 9.1633 9.1649 9.7568 9.7789 9.9173 9.9431 10.6278 10.6306 14.4752 14.4826 14.5101 14.5141 14.8889 14.8913 15.8852 15.8884 k = 0.4461-0.0003-0.4464 ( 2674 PWs) bands (ev): -45.5839 -45.5839 -22.3237 -22.3233 -21.6918 -21.6912 -21.6492 -21.6489 -13.6736 -13.6736 -5.8710 -5.8681 -5.4242 -5.4149 -5.3914 -5.3844 -0.3096 -0.3023 1.4174 1.4198 1.7694 1.7797 6.4903 6.4916 6.6846 6.6878 6.9496 6.9503 7.9811 7.9855 8.0238 8.0267 9.1512 9.1524 9.7783 9.7990 9.9310 9.9551 10.6388 10.6413 14.4934 14.5000 14.5235 14.5273 14.9057 14.9078 15.8876 15.8903 k = 0.4550-0.0003-0.4554 ( 2672 PWs) bands (ev): -45.5838 -45.5838 -22.3240 -22.3236 -21.6922 -21.6917 -21.6493 -21.6491 -13.6720 -13.6720 -5.8587 -5.8562 -5.4243 -5.4148 -5.3966 -5.3893 -0.3110 -0.3048 1.4120 1.4140 1.7722 1.7808 6.4752 6.4763 6.6684 6.6714 6.9305 6.9309 7.9776 7.9816 8.0127 8.0155 9.1408 9.1417 9.7962 9.8145 9.9451 9.9664 10.6483 10.6505 14.5089 14.5146 14.5352 14.5386 14.9200 14.9217 15.8895 15.8919 k = 0.4639-0.0003-0.4643 ( 2670 PWs) bands (ev): -45.5838 -45.5838 -22.3241 -22.3239 -21.6925 -21.6921 -21.6494 -21.6492 -13.6708 -13.6708 -5.8480 -5.8459 -5.4246 -5.4156 -5.4007 -5.3935 -0.3120 -0.3069 1.4075 1.4091 1.7746 1.7815 6.4626 6.4635 6.6554 6.6579 6.9148 6.9150 7.9753 7.9789 8.0030 8.0059 9.1322 9.1329 9.8106 9.8258 9.9589 9.9765 10.6563 10.6581 14.5216 14.5263 14.5452 14.5480 14.9317 14.9330 15.8910 15.8930 k = 0.4729-0.0003-0.4732 ( 2674 PWs) bands (ev): -45.5838 -45.5838 -22.3243 -22.3241 -21.6928 -21.6925 -21.6494 -21.6493 -13.6698 -13.6698 -5.8392 -5.8375 -5.4249 -5.4173 -5.4031 -5.3970 -0.3127 -0.3088 1.4040 1.4052 1.7767 1.7819 6.4526 6.4533 6.6453 6.6474 6.9026 6.9027 7.9742 7.9774 7.9948 7.9976 9.1254 9.1259 9.8219 9.8334 9.9712 9.9847 10.6627 10.6641 14.5316 14.5350 14.5533 14.5555 14.9408 14.9419 15.8923 15.8937 k = 0.4818-0.0004-0.4821 ( 2676 PWs) bands (ev): -45.5838 -45.5838 -22.3244 -22.3243 -21.6930 -21.6928 -21.6495 -21.6494 -13.6691 -13.6691 -5.8325 -5.8314 -5.4250 -5.4197 -5.4040 -5.3997 -0.3130 -0.3104 1.4016 1.4024 1.7785 1.7820 6.4454 6.4459 6.6383 6.6397 6.8938 6.8938 7.9742 7.9772 7.9881 7.9908 9.1206 9.1209 9.8302 9.8380 9.9814 9.9905 10.6673 10.6683 14.5388 14.5411 14.5594 14.5608 14.9475 14.9482 15.8932 15.8942 k = 0.4907-0.0004-0.4911 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3244 -21.6931 -21.6930 -21.6495 -21.6495 -13.6686 -13.6686 -5.8283 -5.8277 -5.4248 -5.4220 -5.4039 -5.4016 -0.3129 -0.3116 1.4001 1.4005 1.7800 1.7817 6.4410 6.4413 6.6342 6.6349 6.8884 6.8884 7.9755 7.9782 7.9828 7.9854 9.1176 9.1178 9.8359 9.8399 9.9886 9.9933 10.6703 10.6708 14.5433 14.5444 14.5633 14.5640 14.9515 14.9519 15.8938 15.8943 k = 0.4996-0.0004-0.5000 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3245 -21.6931 -21.6931 -21.6495 -21.6495 -13.6685 -13.6685 -5.8266 -5.8266 -5.4238 -5.4237 -5.4031 -5.4030 -0.3125 -0.3124 1.3997 1.3997 1.7810 1.7811 6.4396 6.4396 6.6330 6.6330 6.8865 6.8865 7.9780 7.9782 7.9814 7.9816 9.1166 9.1166 9.8391 9.8393 9.9927 9.9929 10.6715 10.6715 14.5452 14.5453 14.5649 14.5649 14.9531 14.9531 15.8942 15.8942 k = 0.5004 0.4993-0.0007 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3245 -21.6931 -21.6931 -21.6495 -21.6495 -13.6685 -13.6685 -5.8266 -5.8266 -5.4238 -5.4237 -5.4031 -5.4030 -0.3125 -0.3124 1.3997 1.3997 1.7810 1.7811 6.4396 6.4396 6.6330 6.6330 6.8865 6.8865 7.9780 7.9782 7.9814 7.9816 9.1166 9.1166 9.8391 9.8392 9.9926 9.9928 10.6715 10.6715 14.5452 14.5453 14.5649 14.5649 14.9531 14.9531 15.8942 15.8942 k = 0.5000 0.4996-0.0007 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3245 -21.6931 -21.6931 -21.6495 -21.6495 -13.6685 -13.6685 -5.8266 -5.8266 -5.4238 -5.4238 -5.4030 -5.4030 -0.3125 -0.3125 1.3997 1.3997 1.7811 1.7811 6.4396 6.4396 6.6330 6.6330 6.8865 6.8865 7.9781 7.9781 7.9815 7.9815 9.1166 9.1166 9.8391 9.8391 9.9927 9.9927 10.6715 10.6715 14.5453 14.5453 14.5649 14.5649 14.9531 14.9531 15.8942 15.8942 k = 0.5000 0.4996-0.0007 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3245 -21.6931 -21.6931 -21.6495 -21.6495 -13.6685 -13.6685 -5.8266 -5.8266 -5.4238 -5.4238 -5.4030 -5.4030 -0.3125 -0.3125 1.3997 1.3997 1.7811 1.7811 6.4396 6.4396 6.6330 6.6330 6.8865 6.8865 7.9781 7.9781 7.9815 7.9815 9.1166 9.1166 9.8391 9.8391 9.9927 9.9927 10.6715 10.6715 14.5453 14.5453 14.5649 14.5649 14.9531 14.9531 15.8942 15.8942 k = 0.5000 0.4996 0.0117 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3245 -22.3245 -21.6931 -21.6931 -21.6496 -21.6495 -13.6684 -13.6684 -5.8258 -5.8257 -5.4236 -5.4233 -5.4028 -5.4028 -0.3149 -0.3124 1.3983 1.3984 1.7770 1.7803 6.4395 6.4397 6.6360 6.6366 6.8865 6.8865 7.9785 7.9792 7.9829 7.9830 9.1117 9.1119 9.8400 9.8402 9.9931 9.9933 10.6716 10.6716 14.5457 14.5465 14.5656 14.5656 14.9535 14.9535 15.8992 15.9000 k = 0.5000 0.4997 0.0242 ( 2680 PWs) bands (ev): -45.5838 -45.5838 -22.3246 -22.3245 -21.6931 -21.6931 -21.6498 -21.6497 -13.6680 -13.6680 -5.8233 -5.8231 -5.4228 -5.4223 -5.4021 -5.4020 -0.3197 -0.3148 1.3942 1.3942 1.7682 1.7747 6.4396 6.4400 6.6455 6.6466 6.8866 6.8866 7.9805 7.9819 7.9871 7.9873 9.0973 9.0978 9.8428 9.8432 9.9945 9.9950 10.6719 10.6720 14.5477 14.5494 14.5677 14.5679 14.9546 14.9547 15.9149 15.9163 k = 0.5000 0.4997 0.0367 ( 2677 PWs) bands (ev): -45.5838 -45.5838 -22.3248 -22.3246 -21.6931 -21.6930 -21.6501 -21.6499 -13.6675 -13.6675 -5.8190 -5.8187 -5.4214 -5.4207 -5.4009 -5.4007 -0.3268 -0.3196 1.3873 1.3874 1.7547 1.7644 6.4397 6.4403 6.6614 6.6631 6.8867 6.8867 7.9839 7.9860 7.9943 7.9945 9.0736 9.0743 9.8475 9.8480 9.9970 9.9976 10.6725 10.6725 14.5514 14.5539 14.5712 14.5716 14.9566 14.9567 15.9409 15.9431 k = 0.5000 0.4997 0.0492 ( 2670 PWs) bands (ev): -45.5838 -45.5838 -22.3249 -22.3247 -21.6930 -21.6930 -21.6506 -21.6503 -13.6667 -13.6667 -5.8131 -5.8127 -5.4194 -5.4185 -5.3991 -5.3989 -0.3363 -0.3267 1.3778 1.3779 1.7368 1.7495 6.4400 6.4407 6.6836 6.6857 6.8868 6.8868 7.9887 7.9915 8.0042 8.0045 9.0411 9.0420 9.8541 9.8548 10.0005 10.0012 10.6733 10.6733 14.5566 14.5599 14.5763 14.5770 14.9593 14.9594 15.9770 15.9797 k = 0.5000 0.4997 0.0617 ( 2670 PWs) bands (ev): -45.5838 -45.5838 -22.3251 -22.3248 -21.6929 -21.6929 -21.6512 -21.6508 -13.6656 -13.6656 -5.8055 -5.8050 -5.4168 -5.4157 -5.3969 -5.3967 -0.3480 -0.3360 1.3657 1.3658 1.7146 1.7302 6.4403 6.4411 6.7117 6.7142 6.8869 6.8870 7.9948 7.9983 8.0167 8.0170 9.0003 9.0013 9.8625 9.8634 10.0050 10.0059 10.6743 10.6743 14.5633 14.5675 14.5831 14.5841 14.9628 14.9629 16.0224 16.0257 k = 0.5001 0.4997 0.0742 ( 2676 PWs) bands (ev): -45.5837 -45.5837 -22.3254 -22.3251 -21.6929 -21.6929 -21.6519 -21.6515 -13.6644 -13.6644 -5.7964 -5.7957 -5.4137 -5.4124 -5.3943 -5.3939 -0.3618 -0.3477 1.3511 1.3512 1.6884 1.7068 6.4407 6.4415 6.7456 6.7482 6.8871 6.8872 8.0020 8.0063 8.0316 8.0320 8.9518 8.9529 9.8729 9.8740 10.0107 10.0117 10.6755 10.6755 14.5715 14.5765 14.5915 14.5929 14.9670 14.9671 16.0766 16.0803 k = 0.5001 0.4997 0.0866 ( 2676 PWs) bands (ev): -45.5837 -45.5837 -22.3257 -22.3253 -21.6929 -21.6929 -21.6527 -21.6523 -13.6630 -13.6630 -5.7856 -5.7849 -5.4100 -5.4085 -5.3911 -5.3907 -0.3777 -0.3614 1.3342 1.3343 1.6586 1.6796 6.4411 6.4419 6.7847 6.7874 6.8873 6.8876 8.0102 8.0154 8.0487 8.0492 8.8962 8.8974 9.8851 9.8864 10.0176 10.0186 10.6769 10.6769 14.5812 14.5868 14.6018 14.6034 14.9719 14.9721 16.1388 16.1428 k = 0.5001 0.4997 0.0991 ( 2668 PWs) bands (ev): -45.5837 -45.5837 -22.3260 -22.3256 -21.6928 -21.6928 -21.6536 -21.6531 -13.6614 -13.6614 -5.7733 -5.7725 -5.4058 -5.4041 -5.3876 -5.3871 -0.3955 -0.3772 1.3150 1.3151 1.6254 1.6489 6.4415 6.4424 6.8287 6.8310 6.8876 6.8883 8.0193 8.0254 8.0676 8.0682 8.8345 8.8357 9.8992 9.9007 10.0256 10.0268 10.6785 10.6785 14.5924 14.5984 14.6139 14.6158 14.9775 14.9777 16.2081 16.2124 k = 0.5001 0.4997 0.1116 ( 2674 PWs) bands (ev): -45.5837 -45.5837 -22.3264 -22.3259 -21.6927 -21.6927 -21.6547 -21.6541 -13.6596 -13.6596 -5.7596 -5.7586 -5.4011 -5.3992 -5.3836 -5.3831 -0.4151 -0.3949 1.2938 1.2939 1.5893 1.6150 6.4420 6.4428 6.8757 6.8772 6.8879 6.8923 8.0289 8.0361 8.0881 8.0888 8.7674 8.7686 9.9153 9.9170 10.0351 10.0362 10.6802 10.6803 14.6051 14.6113 14.6278 14.6297 14.9837 14.9839 16.2837 16.2881 k = 0.5001 0.4997 0.1241 ( 2670 PWs) bands (ev): -45.5836 -45.5836 -22.3267 -22.3262 -21.6926 -21.6926 -21.6558 -21.6552 -13.6576 -13.6576 -5.7444 -5.7434 -5.3958 -5.3937 -5.3792 -5.3786 -0.4364 -0.4144 1.2707 1.2708 1.5506 1.5783 6.4424 6.4432 6.8867 6.8881 6.9297 6.9337 8.0390 8.0473 8.1097 8.1106 8.6961 8.6972 9.9333 9.9351 10.0459 10.0470 10.6822 10.6822 14.6192 14.6254 14.6434 14.6453 14.9906 14.9908 16.3646 16.3692 k = 0.5001 0.4997 0.1366 ( 2668 PWs) bands (ev): -45.5836 -45.5836 -22.3272 -22.3266 -21.6925 -21.6925 -21.6570 -21.6564 -13.6554 -13.6554 -5.7280 -5.7268 -5.3901 -5.3879 -5.3744 -5.3737 -0.4592 -0.4356 1.2458 1.2460 1.5097 1.5391 6.4428 6.4436 6.8877 6.8885 6.9857 6.9885 8.0491 8.0585 8.1318 8.1329 8.6217 8.6226 9.9532 9.9552 10.0582 10.0593 10.6843 10.6843 14.6348 14.6409 14.6605 14.6624 14.9981 14.9983 16.4500 16.4546 k = 0.5001 0.4997 0.1490 ( 2670 PWs) bands (ev): -45.5836 -45.5836 -22.3276 -22.3271 -21.6925 -21.6924 -21.6583 -21.6576 -13.6531 -13.6531 -5.7103 -5.7091 -5.3840 -5.3816 -5.3693 -5.3685 -0.4834 -0.4582 1.2194 1.2196 1.4670 1.4980 6.4431 6.4439 6.8882 6.8889 7.0446 7.0465 8.0587 8.0693 8.1536 8.1552 8.5459 8.5464 9.9751 9.9773 10.0720 10.0731 10.6866 10.6866 14.6518 14.6577 14.6791 14.6809 15.0061 15.0063 16.5388 16.5435 k = 0.5001 0.4998 0.1615 ( 2688 PWs) bands (ev): -45.5835 -45.5835 -22.3282 -22.3276 -21.6924 -21.6924 -21.6598 -21.6591 -13.6507 -13.6506 -5.6916 -5.6902 -5.3775 -5.3749 -5.3638 -5.3630 -0.5088 -0.4823 1.1916 1.1919 1.4228 1.4551 6.4433 6.4441 6.8887 6.8893 7.1059 7.1068 8.0667 8.0786 8.1738 8.1759 8.4714 8.4716 9.9989 10.0012 10.0876 10.0886 10.6890 10.6890 14.6701 14.6758 14.6990 14.7007 15.0146 15.0147 16.6302 16.6348 k = 0.5001 0.4998 0.1740 ( 2684 PWs) bands (ev): -45.5835 -45.5835 -22.3287 -22.3280 -21.6923 -21.6923 -21.6612 -21.6604 -13.6481 -13.6481 -5.6718 -5.6703 -5.3706 -5.3678 -5.3580 -5.3572 -0.5352 -0.5075 1.1627 1.1630 1.3775 1.4109 6.4433 6.4441 6.8892 6.8897 7.1688 7.1691 8.0712 8.0839 8.1895 8.1924 8.4025 8.4041 10.0247 10.0271 10.1048 10.1059 10.6915 10.6916 14.6897 14.6951 14.7202 14.7217 15.0235 15.0236 16.7231 16.7277 k = 0.5001 0.4998 0.1865 ( 2674 PWs) bands (ev): -45.5834 -45.5834 -22.3291 -22.3285 -21.6921 -21.6921 -21.6626 -21.6618 -13.6454 -13.6454 -5.6510 -5.6494 -5.3634 -5.3604 -5.3520 -5.3511 -0.5625 -0.5338 1.1329 1.1332 1.3315 1.3657 6.4432 6.4439 6.8898 6.8902 7.2320 7.2337 8.0674 8.0794 8.1963 8.1990 8.3508 8.3543 10.0523 10.0547 10.1239 10.1249 10.6942 10.6942 14.7105 14.7155 14.7423 14.7437 15.0328 15.0330 16.8166 16.8212 k = 0.5001 0.4998 0.1990 ( 2668 PWs) bands (ev): -45.5834 -45.5834 -22.3296 -22.3290 -21.6920 -21.6920 -21.6641 -21.6633 -13.6426 -13.6426 -5.6295 -5.6278 -5.3559 -5.3528 -5.3457 -5.3447 -0.5905 -0.5610 1.1023 1.1026 1.2850 1.3198 6.4428 6.4435 6.8903 6.8907 7.2957 7.2990 8.0452 8.0538 8.1924 8.1939 8.3294 8.3339 10.0816 10.0841 10.1448 10.1457 10.6969 10.6970 14.7323 14.7369 14.7655 14.7667 15.0425 15.0426 16.9096 16.9142 k = 0.5002 0.4998 0.2115 ( 2667 PWs) bands (ev): -45.5833 -45.5833 -22.3302 -22.3295 -21.6919 -21.6918 -21.6657 -21.6648 -13.6398 -13.6398 -5.6073 -5.6055 -5.3481 -5.3449 -5.3392 -5.3382 -0.6189 -0.5888 1.0712 1.0715 1.2384 1.2736 6.4421 6.4428 6.8908 6.8912 7.3595 7.3646 7.9970 8.0014 8.1859 8.1939 8.3336 8.3376 10.1126 10.1152 10.1675 10.1684 10.6997 10.6999 14.7550 14.7593 14.7894 14.7906 15.0525 15.0525 17.0011 17.0057 k = 0.5002 0.4998 0.2239 ( 2658 PWs) bands (ev): -45.5833 -45.5833 -22.3307 -22.3300 -21.6917 -21.6917 -21.6672 -21.6663 -13.6369 -13.6369 -5.5845 -5.5826 -5.3402 -5.3368 -5.3326 -5.3314 -0.6477 -0.6171 1.0397 1.0400 1.1920 1.2273 6.4410 6.4417 6.8914 6.8917 7.4228 7.4298 7.9295 7.9314 8.1876 8.2006 8.3488 8.3521 10.1452 10.1477 10.1921 10.1929 10.7026 10.7028 14.7785 14.7825 14.8141 14.8151 15.0627 15.0627 17.0899 17.0946 k = 0.5002 0.4998 0.2364 ( 2654 PWs) bands (ev): -45.5832 -45.5832 -22.3313 -22.3306 -21.6916 -21.6915 -21.6688 -21.6679 -13.6339 -13.6339 -5.5614 -5.5593 -5.3321 -5.3286 -5.3257 -5.3246 -0.6767 -0.6458 1.0080 1.0084 1.1459 1.1813 6.4395 6.4401 6.8919 6.8923 7.4847 7.4940 7.8529 7.8538 8.1950 8.2117 8.3677 8.3706 10.1791 10.1816 10.2183 10.2192 10.7055 10.7057 14.8027 14.8064 14.8393 14.8402 15.0730 15.0730 17.1747 17.1796 k = 0.5002 0.4998 0.2489 ( 2652 PWs) bands (ev): -45.5832 -45.5832 -22.3319 -22.3311 -21.6914 -21.6914 -21.6703 -21.6695 -13.6310 -13.6309 -5.5379 -5.5357 -5.3240 -5.3203 -5.3188 -5.3176 -0.7056 -0.6746 0.9764 0.9769 1.1006 1.1357 6.4375 6.4381 6.8925 6.8929 7.5445 7.5563 7.7734 7.7740 8.2056 8.2252 8.3876 8.3902 10.2142 10.2167 10.2463 10.2471 10.7084 10.7087 14.8274 14.8308 14.8649 14.8658 15.0834 15.0835 17.2543 17.2597 k = 0.5002 0.4998 0.2614 ( 2652 PWs) bands (ev): -45.5832 -45.5832 -22.3324 -22.3317 -21.6913 -21.6913 -21.6719 -21.6711 -13.6280 -13.6280 -5.5143 -5.5119 -5.3160 -5.3121 -5.3116 -5.3103 -0.7344 -0.7035 0.9450 0.9455 1.0563 1.0909 6.4348 6.4354 6.8931 6.8934 7.5986 7.6133 7.6967 7.6974 8.2182 8.2404 8.4074 8.4097 10.2503 10.2527 10.2757 10.2766 10.7114 10.7117 14.8525 14.8556 14.8908 14.8916 15.0939 15.0940 17.3274 17.3334 k = 0.5002 0.4998 0.2739 ( 2652 PWs) bands (ev): -45.5831 -45.5831 -22.3330 -22.3323 -21.6912 -21.6912 -21.6735 -21.6726 -13.6250 -13.6250 -5.4908 -5.4882 -5.3081 -5.3044 -5.3042 -5.3027 -0.7627 -0.7321 0.9140 0.9146 1.0130 1.0470 6.4315 6.4320 6.8937 6.8940 7.5982 7.6036 7.6741 7.6850 8.2325 8.2569 8.4264 8.4286 10.2872 10.2895 10.3065 10.3074 10.7143 10.7147 14.8778 14.8806 14.9169 14.9177 15.1043 15.1044 17.3928 17.3996 k = 0.5002 0.4998 0.2863 ( 2656 PWs) bands (ev): -45.5831 -45.5831 -22.3336 -22.3329 -21.6911 -21.6910 -21.6751 -21.6742 -13.6221 -13.6221 -5.4673 -5.4646 -5.3007 -5.2972 -5.2965 -5.2946 -0.7905 -0.7604 0.8837 0.8843 0.9712 1.0043 6.4273 6.4279 6.8942 6.8945 7.5277 7.5301 7.7198 7.7362 8.2482 8.2747 8.4444 8.4465 10.3245 10.3267 10.3384 10.3394 10.7172 10.7177 14.9032 14.9058 14.9430 14.9437 15.1147 15.1149 17.4494 17.4574 k = 0.5002 0.4999 0.2988 ( 2660 PWs) bands (ev): -45.5830 -45.5830 -22.3342 -22.3335 -21.6910 -21.6909 -21.6766 -21.6758 -13.6192 -13.6192 -5.4443 -5.4413 -5.2935 -5.2902 -5.2887 -5.2864 -0.8176 -0.7881 0.8540 0.8547 0.9308 0.9629 6.4223 6.4228 6.8948 6.8951 7.4545 7.4563 7.7678 7.7868 8.2655 8.2937 8.4612 8.4632 10.3620 10.3641 10.3711 10.3722 10.7200 10.7206 14.9285 14.9308 14.9690 14.9696 15.1250 15.1251 17.4965 17.5059 k = 0.5002 0.4999 0.3113 ( 2656 PWs) bands (ev): -45.5830 -45.5830 -22.3347 -22.3340 -21.6909 -21.6908 -21.6780 -21.6772 -13.6164 -13.6164 -5.4216 -5.4185 -5.2867 -5.2833 -5.2808 -5.2784 -0.8438 -0.8152 0.8253 0.8261 0.8923 0.9231 6.4163 6.4167 6.8954 6.8956 7.3840 7.3856 7.8126 7.8336 8.2846 8.3141 8.4767 8.4787 10.3993 10.4014 10.4046 10.4059 10.7228 10.7235 14.9535 14.9557 14.9947 14.9953 15.1350 15.1352 17.5339 17.5450 k = 0.5002 0.4999 0.3238 ( 2653 PWs) bands (ev): -45.5829 -45.5829 -22.3352 -22.3346 -21.6907 -21.6907 -21.6794 -21.6786 -13.6137 -13.6137 -5.3997 -5.3963 -5.2801 -5.2766 -5.2730 -5.2706 -0.8690 -0.8414 0.7977 0.7986 0.8555 0.8850 6.4092 6.4096 6.8959 6.8962 7.3174 7.3188 7.8535 7.8758 8.3054 8.3356 8.4909 8.4929 10.4357 10.4372 10.4393 10.4402 10.7255 10.7263 14.9781 14.9801 15.0199 15.0205 15.1449 15.1451 17.5620 17.5750 k = 0.5002 0.4999 0.3363 ( 2649 PWs) bands (ev): -45.5829 -45.5829 -22.3357 -22.3351 -21.6906 -21.6906 -21.6807 -21.6799 -13.6111 -13.6110 -5.3785 -5.3749 -5.2738 -5.2701 -5.2653 -5.2630 -0.8931 -0.8666 0.7713 0.7722 0.8208 0.8487 6.4010 6.4013 6.8965 6.8967 7.2553 7.2566 7.8900 7.9130 8.3281 8.3583 8.5037 8.5057 10.4706 10.4709 10.4753 10.4754 10.7281 10.7290 15.0021 15.0039 15.0446 15.0451 15.1544 15.1546 17.5819 17.5969 k = 0.5003 0.4999 0.3488 ( 2646 PWs) bands (ev): -45.5829 -45.5829 -22.3362 -22.3356 -21.6905 -21.6905 -21.6820 -21.6812 -13.6085 -13.6085 -5.3583 -5.3543 -5.2677 -5.2637 -5.2580 -5.2557 -0.9158 -0.8907 0.7462 0.7473 0.7883 0.8145 6.3916 6.3919 6.8970 6.8972 7.1981 7.1993 7.9221 7.9452 8.3523 8.3819 8.5153 8.5173 10.5039 10.5041 10.5104 10.5106 10.7306 10.7316 15.0253 15.0269 15.0684 15.0689 15.1637 15.1639 17.5948 17.6118 k = 0.5003 0.4999 0.3612 ( 2644 PWs) bands (ev): -45.5828 -45.5828 -22.3366 -22.3361 -21.6904 -21.6904 -21.6831 -21.6824 -13.6062 -13.6062 -5.3392 -5.3349 -5.2619 -5.2576 -5.2510 -5.2488 -0.9371 -0.9135 0.7227 0.7238 0.7580 0.7824 6.3812 6.3815 6.8975 6.8977 7.1462 7.1473 7.9500 7.9724 8.3778 8.4060 8.5256 8.5276 10.5359 10.5365 10.5444 10.5446 10.7329 10.7341 15.0474 15.0489 15.0914 15.0918 15.1725 15.1727 17.6020 17.6211 k = 0.5003 0.4999 0.3737 ( 2644 PWs) bands (ev): -45.5828 -45.5828 -22.3371 -22.3365 -21.6904 -21.6903 -21.6842 -21.6836 -13.6040 -13.6040 -5.3214 -5.3167 -5.2564 -5.2516 -5.2443 -5.2423 -0.9569 -0.9349 0.7008 0.7020 0.7302 0.7525 6.3698 6.3700 6.8979 6.8981 7.0996 7.1006 7.9738 7.9950 8.4038 8.4301 8.5347 8.5368 10.5668 10.5676 10.5768 10.5770 10.7351 10.7365 15.0683 15.0698 15.1132 15.1136 15.1810 15.1812 17.6050 17.6260 k = 0.5003 0.4999 0.3862 ( 2642 PWs) bands (ev): -45.5827 -45.5827 -22.3374 -22.3370 -21.6903 -21.6902 -21.6853 -21.6846 -13.6019 -13.6019 -5.3051 -5.3000 -5.2511 -5.2458 -5.2381 -5.2363 -0.9750 -0.9548 0.6806 0.6819 0.7048 0.7250 6.3577 6.3579 6.8984 6.8985 7.0585 7.0593 7.9940 8.0136 8.4299 8.4537 8.5426 8.5448 10.5960 10.5970 10.6074 10.6074 10.7372 10.7388 15.0879 15.0892 15.1337 15.1341 15.1891 15.1893 17.6050 17.6278 k = 0.5003 0.4999 0.3987 ( 2648 PWs) bands (ev): -45.5827 -45.5827 -22.3378 -22.3374 -21.6902 -21.6902 -21.6862 -21.6856 -13.6000 -13.6000 -5.2905 -5.2849 -5.2461 -5.2402 -5.2324 -5.2308 -0.9914 -0.9731 0.6622 0.6637 0.6819 0.7000 6.3451 6.3453 6.8987 6.8989 7.0227 7.0235 8.0110 8.0286 8.4552 8.4762 8.5495 8.5519 10.6232 10.6244 10.6356 10.6357 10.7391 10.7409 15.1058 15.1070 15.1527 15.1531 15.1968 15.1969 17.6030 17.6273 k = 0.5003 0.4999 0.4112 ( 2648 PWs) bands (ev): -45.5827 -45.5827 -22.3381 -22.3378 -21.6902 -21.6901 -21.6870 -21.6865 -13.5983 -13.5983 -5.2777 -5.2717 -5.2411 -5.2348 -5.2272 -5.2259 -1.0059 -0.9896 0.6458 0.6474 0.6617 0.6774 6.3325 6.3326 6.8991 6.8992 6.9921 6.9928 8.0251 8.0407 8.4791 8.4972 8.5555 8.5580 10.6480 10.6495 10.6613 10.6615 10.7408 10.7429 15.1218 15.1229 15.1701 15.1704 15.2041 15.2041 17.6001 17.6253 k = 0.5003 0.4999 0.4236 ( 2646 PWs) bands (ev): -45.5827 -45.5827 -22.3384 -22.3381 -21.6902 -21.6901 -21.6877 -21.6872 -13.5969 -13.5969 -5.2670 -5.2608 -5.2360 -5.2294 -5.2226 -5.2215 -1.0185 -1.0043 0.6315 0.6331 0.6441 0.6575 6.3203 6.3203 6.8994 6.8995 6.9665 6.9671 8.0367 8.0501 8.5011 8.5160 8.5605 8.5633 10.6702 10.6720 10.6841 10.6845 10.7424 10.7449 15.1359 15.1369 15.1855 15.1858 15.2108 15.2108 17.5968 17.6221 k = 0.5003 0.5000 0.4361 ( 2640 PWs) bands (ev): -45.5826 -45.5826 -22.3386 -22.3383 -21.6902 -21.6901 -21.6882 -21.6878 -13.5956 -13.5956 -5.2582 -5.2524 -5.2306 -5.2243 -5.2185 -5.2178 -1.0291 -1.0171 0.6193 0.6209 0.6292 0.6403 6.3089 6.3089 6.8997 6.8998 6.9456 6.9460 8.0462 8.0574 8.5206 8.5321 8.5647 8.5679 10.6893 10.6915 10.7039 10.7044 10.7439 10.7468 15.1479 15.1487 15.1989 15.1991 15.2171 15.2171 17.5940 17.6179 k = 0.5003 0.5000 0.4486 ( 2618 PWs) bands (ev): -45.5826 -45.5826 -22.3387 -22.3385 -21.6901 -21.6901 -21.6884 -21.6881 -13.5945 -13.5945 -5.2514 -5.2464 -5.2251 -5.2196 -5.2151 -5.2147 -1.0376 -1.0279 0.6094 0.6109 0.6170 0.6258 6.2988 6.2988 6.8999 6.9000 6.9290 6.9293 8.0538 8.0628 8.5373 8.5453 8.5682 8.5720 10.7051 10.7076 10.7204 10.7210 10.7455 10.7487 15.1576 15.1583 15.2100 15.2101 15.2227 15.2228 17.5920 17.6123 k = 0.5003 0.5000 0.4611 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3388 -22.3386 -21.6902 -21.6902 -21.6886 -21.6884 -13.5937 -13.5937 -5.2463 -5.2426 -5.2200 -5.2156 -5.2123 -5.2122 -1.0441 -1.0367 0.6019 0.6031 0.6075 0.6141 6.2905 6.2905 6.9001 6.9002 6.9164 6.9166 8.0598 8.0665 8.5505 8.5552 8.5712 8.5755 10.7173 10.7200 10.7333 10.7341 10.7472 10.7507 15.1652 15.1657 15.2185 15.2185 15.2277 15.2278 17.5914 17.6053 k = 0.5003 0.5000 0.4736 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3388 -21.6903 -21.6903 -21.6888 -21.6886 -13.5931 -13.5931 -5.2428 -5.2403 -5.2159 -5.2129 -5.2102 -5.2102 -1.0484 -1.0434 0.5968 0.5975 0.6007 0.6052 6.2842 6.2842 6.9002 6.9003 6.9075 6.9077 8.0643 8.0688 8.5599 8.5617 8.5740 8.5782 10.7258 10.7282 10.7425 10.7432 10.7497 10.7528 15.1705 15.1709 15.2242 15.2243 15.2319 15.2320 17.5918 17.5978 k = 0.5004 0.5000 0.4861 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6887 -13.5927 -13.5927 -5.2405 -5.2392 -5.2131 -5.2115 -5.2088 -5.2088 -1.0506 -1.0479 0.5940 0.5942 0.5966 0.5991 6.2802 6.2802 6.9003 6.9003 6.9023 6.9023 8.0674 8.0697 8.5651 8.5654 8.5769 8.5797 10.7309 10.7324 10.7478 10.7480 10.7528 10.7546 15.1738 15.1740 15.2276 15.2276 15.2348 15.2349 17.5915 17.5923 k = 0.5004 0.5000 0.4985 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2393 -5.2392 -5.2116 -5.2115 -5.2083 -5.2082 -1.0506 -1.0503 0.5932 0.5932 0.5958 0.5961 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0692 8.0693 8.5667 8.5667 8.5791 8.5794 10.7331 10.7332 10.7495 10.7495 10.7549 10.7550 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.5004 0.5000 0.4985 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2393 -5.2392 -5.2116 -5.2115 -5.2083 -5.2082 -1.0506 -1.0503 0.5932 0.5932 0.5958 0.5961 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0692 8.0693 8.5667 8.5667 8.5791 8.5794 10.7331 10.7332 10.7495 10.7495 10.7549 10.7550 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5905 k = 0.5000 0.4996 0.4993 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2392 -5.2392 -5.2116 -5.2116 -5.2082 -5.2082 -1.0505 -1.0505 0.5932 0.5932 0.5959 0.5959 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0693 8.0693 8.5667 8.5667 8.5793 8.5793 10.7332 10.7332 10.7495 10.7495 10.7549 10.7549 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 k = 0.5000-0.0004-0.0004 ( 2666 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3085 -21.6742 -21.6742 -21.6317 -21.6317 -13.7556 -13.7556 -6.4459 -6.4459 -5.4570 -5.4570 -5.1424 -5.1424 -0.1944 -0.1944 1.6763 1.6763 1.8637 1.8637 6.7308 6.7308 7.9745 7.9745 7.9897 7.9897 8.6825 8.6825 8.7216 8.7216 8.9320 8.9320 9.0427 9.0427 9.9576 9.9576 10.0236 10.0236 13.0014 13.0014 14.5107 14.5107 14.5587 14.5587 15.1038 15.1038 k = 0.5000 0.0086 0.0085 ( 2669 PWs) bands (ev): -45.5850 -45.5850 -22.3085 -22.3085 -21.6742 -21.6742 -21.6317 -21.6317 -13.7555 -13.7555 -6.4451 -6.4451 -5.4568 -5.4568 -5.1428 -5.1428 -0.1946 -0.1945 1.6762 1.6762 1.8630 1.8630 6.7303 6.7307 7.9744 7.9750 7.9892 7.9897 8.6682 8.6711 8.7119 8.7120 8.9414 8.9425 9.0552 9.0555 9.9540 9.9546 10.0215 10.0217 13.0042 13.0043 14.5106 14.5109 14.5582 14.5590 15.1072 15.1078 k = 0.5000 0.0175 0.0175 ( 2678 PWs) bands (ev): -45.5850 -45.5850 -22.3087 -22.3086 -21.6743 -21.6742 -21.6319 -21.6319 -13.7551 -13.7551 -6.4427 -6.4426 -5.4563 -5.4563 -5.1441 -5.1440 -0.1952 -0.1950 1.6759 1.6759 1.8608 1.8609 6.7291 6.7298 7.9743 7.9759 7.9883 7.9891 8.6295 8.6351 8.6908 8.6913 8.9664 8.9677 9.0886 9.0892 9.9439 9.9451 10.0155 10.0157 13.0127 13.0127 14.5105 14.5112 14.5576 14.5592 15.1179 15.1192 k = 0.5000 0.0264 0.0264 ( 2684 PWs) bands (ev): -45.5850 -45.5850 -22.3088 -22.3087 -21.6744 -21.6743 -21.6322 -21.6322 -13.7544 -13.7544 -6.4386 -6.4385 -5.4554 -5.4554 -5.1462 -5.1460 -0.1962 -0.1959 1.6753 1.6753 1.8573 1.8575 6.7272 6.7284 7.9739 7.9768 7.9874 7.9881 8.5742 8.5816 8.6659 8.6667 9.0003 9.0014 9.1346 9.1354 9.9274 9.9290 10.0058 10.0061 13.0267 13.0267 14.5106 14.5116 14.5569 14.5593 15.1360 15.1378 k = 0.5001 0.0353 0.0353 ( 2678 PWs) bands (ev): -45.5850 -45.5850 -22.3090 -22.3088 -21.6745 -21.6743 -21.6325 -21.6325 -13.7535 -13.7535 -6.4329 -6.4328 -5.4542 -5.4542 -5.1491 -5.1489 -0.1976 -0.1972 1.6744 1.6744 1.8525 1.8527 6.7247 6.7263 7.9724 7.9772 7.9871 7.9873 8.5101 8.5189 8.6393 8.6402 9.0395 9.0403 9.1869 9.1876 9.9045 9.9067 9.9925 9.9929 13.0460 13.0461 14.5109 14.5122 14.5564 14.5593 15.1611 15.1634 k = 0.5001 0.0442 0.0442 ( 2674 PWs) bands (ev): -45.5849 -45.5849 -22.3092 -22.3090 -21.6746 -21.6744 -21.6329 -21.6329 -13.7523 -13.7523 -6.4256 -6.4254 -5.4527 -5.4527 -5.1527 -5.1524 -0.1995 -0.1990 1.6729 1.6729 1.8467 1.8468 6.7216 6.7236 7.9690 7.9759 7.9876 7.9880 8.4414 8.4516 8.6122 8.6130 9.0822 9.0828 9.2417 9.2421 9.8754 9.8781 9.9762 9.9766 13.0704 13.0706 14.5114 14.5130 14.5559 14.5594 15.1931 15.1958 k = 0.5001 0.0532 0.0531 ( 2672 PWs) bands (ev): -45.5849 -45.5849 -22.3095 -22.3092 -21.6748 -21.6745 -21.6334 -21.6334 -13.7508 -13.7508 -6.4166 -6.4165 -5.4508 -5.4508 -5.1570 -5.1567 -0.2019 -0.2012 1.6707 1.6707 1.8398 1.8399 6.7180 6.7203 7.9635 7.9724 7.9893 7.9898 8.3703 8.3821 8.5854 8.5861 9.1276 9.1279 9.2971 9.2971 9.8406 9.8438 9.9571 9.9575 13.0997 13.0999 14.5123 14.5141 14.5557 14.5596 15.2316 15.2347 k = 0.5001 0.0621 0.0620 ( 2677 PWs) bands (ev): -45.5849 -45.5849 -22.3098 -22.3095 -21.6750 -21.6747 -21.6340 -21.6340 -13.7491 -13.7491 -6.4061 -6.4059 -5.4486 -5.4485 -5.1620 -5.1617 -0.2050 -0.2041 1.6675 1.6676 1.8322 1.8323 6.7140 6.7165 7.9560 7.9670 7.9917 7.9920 8.2984 8.3121 8.5594 8.5600 9.1750 9.1752 9.3515 9.3519 9.8003 9.8040 9.9357 9.9361 13.1335 13.1337 14.5135 14.5155 14.5558 14.5601 15.2764 15.2796 k = 0.5001 0.0710 0.0710 ( 2671 PWs) bands (ev): -45.5849 -45.5849 -22.3101 -22.3098 -21.6752 -21.6748 -21.6346 -21.6346 -13.7472 -13.7472 -6.3941 -6.3938 -5.4460 -5.4460 -5.1676 -5.1672 -0.2087 -0.2075 1.6630 1.6631 1.8239 1.8243 6.7095 6.7124 7.9458 7.9595 7.9942 7.9945 8.2269 8.2432 8.5347 8.5351 9.2240 9.2241 9.4046 9.4055 9.7551 9.7593 9.9125 9.9128 13.1714 13.1717 14.5152 14.5175 14.5563 14.5609 15.3270 15.3304 k = 0.5001 0.0799 0.0799 ( 2668 PWs) bands (ev): -45.5848 -45.5848 -22.3105 -22.3102 -21.6754 -21.6750 -21.6354 -21.6354 -13.7450 -13.7450 -6.3805 -6.3802 -5.4431 -5.4431 -5.1738 -5.1733 -0.2132 -0.2117 1.6568 1.6571 1.8153 1.8161 6.7046 6.7078 7.9322 7.9492 7.9966 7.9967 8.1577 8.1771 8.5114 8.5117 9.2743 9.2744 9.4559 9.4577 9.7053 9.7103 9.8879 9.8882 13.2132 13.2136 14.5175 14.5200 14.5574 14.5622 15.3831 15.3866 k = 0.5001 0.0889 0.0888 ( 2670 PWs) bands (ev): -45.5848 -45.5848 -22.3110 -22.3106 -21.6757 -21.6752 -21.6363 -21.6362 -13.7426 -13.7426 -6.3654 -6.3650 -5.4400 -5.4400 -5.1804 -5.1799 -0.2185 -0.2167 1.6486 1.6491 1.8066 1.8080 6.6995 6.7029 7.9131 7.9340 7.9984 7.9985 8.0934 8.1163 8.4896 8.4897 9.3255 9.3258 9.5048 9.5081 9.6515 9.6580 9.8624 9.8626 13.2584 13.2588 14.5205 14.5231 14.5591 14.5640 15.4443 15.4479 k = 0.5001 0.0978 0.0977 ( 2672 PWs) bands (ev): -45.5848 -45.5848 -22.3115 -22.3110 -21.6760 -21.6755 -21.6372 -21.6372 -13.7400 -13.7400 -6.3488 -6.3484 -5.4365 -5.4365 -5.1874 -5.1868 -0.2247 -0.2226 1.6381 1.6389 1.7981 1.8001 6.6942 6.6978 7.8861 7.9096 7.9992 7.9996 8.0388 8.0642 8.4694 8.4694 9.3775 9.3779 9.5464 9.5561 9.5949 9.6076 9.8368 9.8369 13.3067 13.3072 14.5242 14.5270 14.5614 14.5664 15.5102 15.5139 k = 0.5002 0.1067 0.1066 ( 2672 PWs) bands (ev): -45.5847 -45.5847 -22.3120 -22.3115 -21.6763 -21.6757 -21.6382 -21.6382 -13.7371 -13.7371 -6.3307 -6.3303 -5.4327 -5.4327 -5.1948 -5.1941 -0.2320 -0.2294 1.6251 1.6263 1.7897 1.7926 6.6887 6.6925 7.8489 7.8710 7.9978 7.9984 8.0011 8.0237 8.4507 8.4510 9.4296 9.4304 9.5302 9.5331 9.6047 9.6105 9.8115 9.8116 13.3577 13.3583 14.5288 14.5317 14.5645 14.5695 15.5805 15.5841 k = 0.5002 0.1156 0.1155 ( 2670 PWs) bands (ev): -45.5847 -45.5847 -22.3125 -22.3121 -21.6766 -21.6760 -21.6393 -21.6393 -13.7341 -13.7341 -6.3113 -6.3109 -5.4286 -5.4286 -5.2023 -5.2017 -0.2402 -0.2372 1.6095 1.6112 1.7815 1.7854 6.6832 6.6871 7.8027 7.8202 7.9735 7.9889 7.9984 8.0010 8.4337 8.4341 9.4644 9.4662 9.4876 9.4897 9.6496 9.6509 9.7871 9.7876 13.4112 13.4118 14.5342 14.5372 14.5684 14.5735 15.6547 15.6584 k = 0.5002 0.1245 0.1245 ( 2666 PWs) bands (ev): -45.5846 -45.5846 -22.3131 -22.3126 -21.6769 -21.6763 -21.6404 -21.6404 -13.7309 -13.7308 -6.2905 -6.2900 -5.4243 -5.4243 -5.2101 -5.2094 -0.2496 -0.2461 1.5915 1.5936 1.7733 1.7782 6.6778 6.6817 7.7513 7.7639 7.9554 7.9674 7.9952 7.9958 8.4183 8.4189 9.4042 9.4054 9.5378 9.5378 9.6922 9.6928 9.7645 9.7659 13.4667 13.4674 14.5406 14.5436 14.5733 14.5783 15.7326 15.7361 k = 0.5002 0.1335 0.1334 ( 2666 PWs) bands (ev): -45.5846 -45.5846 -22.3137 -22.3132 -21.6772 -21.6766 -21.6416 -21.6416 -13.7274 -13.7274 -6.2684 -6.2678 -5.4197 -5.4197 -5.2179 -5.2172 -0.2601 -0.2561 1.5712 1.5737 1.7648 1.7708 6.6724 6.6762 7.6983 7.7070 7.9402 7.9481 7.9900 7.9903 8.4044 8.4051 9.3379 9.3396 9.5901 9.5904 9.7271 9.7329 9.7461 9.7521 13.5239 13.5247 14.5479 14.5510 14.5791 14.5841 15.8136 15.8171 k = 0.5002 0.1424 0.1423 ( 2672 PWs) bands (ev): -45.5845 -45.5845 -22.3144 -22.3138 -21.6776 -21.6770 -21.6429 -21.6429 -13.7238 -13.7238 -6.2450 -6.2444 -5.4149 -5.4148 -5.2257 -5.2250 -0.2719 -0.2672 1.5488 1.5516 1.7556 1.7628 6.6671 6.6709 7.6464 7.6520 7.9259 7.9304 7.9825 7.9827 8.3919 8.3928 9.2704 9.2724 9.6407 9.6413 9.7258 9.7279 9.7755 9.7776 13.5826 13.5834 14.5563 14.5594 14.5860 14.5909 15.8975 15.9009 k = 0.5002 0.1513 0.1512 ( 2676 PWs) bands (ev): -45.5845 -45.5845 -22.3151 -22.3145 -21.6780 -21.6773 -21.6442 -21.6442 -13.7201 -13.7201 -6.2204 -6.2197 -5.4098 -5.4097 -5.2335 -5.2327 -0.2848 -0.2795 1.5244 1.5277 1.7455 1.7539 6.6620 6.6656 7.5971 7.6001 7.9115 7.9130 7.9725 7.9727 8.3807 8.3818 9.2025 9.2045 9.6805 9.6818 9.7253 9.7256 9.8138 9.8145 13.6424 13.6433 14.5656 14.5689 14.5939 14.5988 15.9839 15.9873 k = 0.5002 0.1602 0.1601 ( 2672 PWs) bands (ev): -45.5844 -45.5844 -22.3158 -22.3152 -21.6784 -21.6777 -21.6456 -21.6456 -13.7162 -13.7162 -6.1946 -6.1939 -5.4045 -5.4044 -5.2411 -5.2403 -0.2989 -0.2929 1.4984 1.5021 1.7340 1.7437 6.6572 6.6605 7.5514 7.5522 7.8953 7.8965 7.9596 7.9599 8.3706 8.3719 9.1348 9.1367 9.6869 9.6881 9.7606 9.7606 9.8510 9.8510 13.7031 13.7041 14.5761 14.5793 14.6030 14.6078 16.0724 16.0757 k = 0.5002 0.1692 0.1690 ( 2672 PWs) bands (ev): -45.5844 -45.5844 -22.3166 -22.3159 -21.6788 -21.6781 -21.6470 -21.6470 -13.7122 -13.7122 -6.1678 -6.1670 -5.3990 -5.3989 -5.2484 -5.2476 -0.3142 -0.3076 1.4709 1.4749 1.7209 1.7319 6.6525 6.6556 7.5089 7.5101 7.8767 7.8806 7.9439 7.9443 8.3616 8.3630 9.0678 9.0697 9.6829 9.6838 9.8093 9.8095 9.8865 9.8868 13.7645 13.7655 14.5876 14.5908 14.6133 14.6179 16.1628 16.1660 k = 0.5003 0.1781 0.1779 ( 2673 PWs) bands (ev): -45.5843 -45.5843 -22.3173 -22.3167 -21.6792 -21.6785 -21.6485 -21.6485 -13.7080 -13.7080 -6.1398 -6.1390 -5.3933 -5.3932 -5.2555 -5.2546 -0.3308 -0.3234 1.4422 1.4465 1.7059 1.7181 6.6482 6.6508 7.4705 7.4738 7.8569 7.8633 7.9252 7.9258 8.3534 8.3549 9.0022 9.0039 9.6809 9.6815 9.8594 9.8597 9.9210 9.9216 13.8262 13.8273 14.6002 14.6034 14.6247 14.6292 16.2547 16.2578 k = 0.5003 0.1870 0.1869 ( 2669 PWs) bands (ev): -45.5843 -45.5843 -22.3181 -22.3174 -21.6796 -21.6789 -21.6500 -21.6499 -13.7038 -13.7038 -6.1109 -6.1100 -5.3874 -5.3873 -5.2622 -5.2613 -0.3485 -0.3403 1.4123 1.4169 1.6887 1.7023 6.6440 6.6462 7.4374 7.4428 7.8356 7.8445 7.9035 7.9042 8.3460 8.3475 8.9387 8.9402 9.6827 9.6832 9.9088 9.9093 9.9547 9.9555 13.8881 13.8892 14.6138 14.6170 14.6374 14.6417 16.3477 16.3507 k = 0.5003 0.1959 0.1958 ( 2662 PWs) bands (ev): -45.5842 -45.5842 -22.3189 -22.3182 -21.6800 -21.6792 -21.6514 -21.6514 -13.6994 -13.6994 -6.0811 -6.0802 -5.3814 -5.3813 -5.2684 -5.2675 -0.3673 -0.3584 1.3814 1.3863 1.6692 1.6840 6.6401 6.6418 7.4099 7.4174 7.8123 7.8239 7.8788 7.8797 8.3391 8.3407 8.8778 8.8791 9.6888 9.6891 9.9566 9.9573 9.9883 9.9892 13.9499 13.9511 14.6285 14.6317 14.6512 14.6554 16.4415 16.4445 k = 0.5003 0.2048 0.2047 ( 2662 PWs) bands (ev): -45.5841 -45.5841 -22.3197 -22.3190 -21.6805 -21.6797 -21.6530 -21.6530 -13.6950 -13.6950 -6.0505 -6.0494 -5.3752 -5.3751 -5.2742 -5.2733 -0.3873 -0.3776 1.3498 1.3550 1.6472 1.6633 6.6363 6.6375 7.3879 7.3979 7.7870 7.8013 7.8512 7.8524 8.3326 8.3343 8.8204 8.8214 9.6993 9.6995 10.0007 10.0017 10.0236 10.0244 14.0114 14.0127 14.6442 14.6473 14.6661 14.6702 16.5359 16.5388 k = 0.5003 0.2138 0.2136 ( 2662 PWs) bands (ev): -45.5841 -45.5841 -22.3205 -22.3198 -21.6809 -21.6801 -21.6546 -21.6546 -13.6905 -13.6905 -6.0191 -6.0180 -5.3690 -5.3688 -5.2794 -5.2785 -0.4082 -0.3978 1.3175 1.3229 1.6225 1.6399 6.6327 6.6333 7.3717 7.3842 7.7593 7.7766 7.8210 7.8223 8.3263 8.3281 8.7670 8.7678 9.7141 9.7142 10.0379 10.0393 10.0637 10.0643 14.0726 14.0739 14.6609 14.6640 14.6822 14.6861 16.6305 16.6333 k = 0.5003 0.2227 0.2225 ( 2664 PWs) bands (ev): -45.5840 -45.5840 -22.3214 -22.3207 -21.6813 -21.6805 -21.6562 -21.6562 -13.6860 -13.6860 -5.9870 -5.9858 -5.3626 -5.3624 -5.2841 -5.2831 -0.4302 -0.4190 1.2847 1.2903 1.5953 1.6139 6.6291 6.6292 7.3609 7.3765 7.7291 7.7496 7.7884 7.7898 8.3203 8.3220 8.7182 8.7188 9.7331 9.7331 10.0699 10.0715 10.1070 10.1074 14.1331 14.1345 14.6786 14.6816 14.6993 14.7030 16.7249 16.7276 k = 0.5003 0.2316 0.2314 ( 2656 PWs) bands (ev): -45.5839 -45.5839 -22.3222 -22.3215 -21.6818 -21.6809 -21.6578 -21.6578 -13.6814 -13.6814 -5.9543 -5.9531 -5.3562 -5.3560 -5.2880 -5.2870 -0.4530 -0.4411 1.2515 1.2574 1.5655 1.5853 6.6251 6.6255 7.3553 7.3745 7.6964 7.7205 7.7537 7.7550 8.3142 8.3159 8.6745 8.6750 9.7560 9.7561 10.0996 10.1014 10.1504 10.1509 14.1928 14.1943 14.6972 14.7002 14.7174 14.7210 16.8189 16.8215 k = 0.5004 0.2405 0.2404 ( 2658 PWs) bands (ev): -45.5839 -45.5839 -22.3231 -22.3223 -21.6822 -21.6814 -21.6594 -21.6594 -13.6768 -13.6768 -5.9211 -5.9198 -5.3498 -5.3495 -5.2914 -5.2903 -0.4767 -0.4640 1.2181 1.2241 1.5331 1.5540 6.6210 6.6218 7.3543 7.3779 7.6614 7.6897 7.7171 7.7184 8.3082 8.3097 8.6364 8.6368 9.7827 9.7827 10.1281 10.1299 10.1929 10.1934 14.2517 14.2531 14.7167 14.7197 14.7364 14.7399 16.9120 16.9146 k = 0.5004 0.2495 0.2493 ( 2664 PWs) bands (ev): -45.5838 -45.5838 -22.3239 -22.3232 -21.6827 -21.6818 -21.6611 -21.6611 -13.6723 -13.6723 -5.8876 -5.8862 -5.3434 -5.3430 -5.2940 -5.2928 -0.5012 -0.4877 1.1845 1.1907 1.4983 1.5203 6.6167 6.6179 7.3570 7.3860 7.6247 7.6580 7.6792 7.6802 8.3021 8.3034 8.6039 8.6043 9.8127 9.8128 10.1558 10.1577 10.2340 10.2345 14.3095 14.3110 14.7369 14.7399 14.7563 14.7597 17.0040 17.0065 k = 0.5004 0.2584 0.2582 ( 2664 PWs) bands (ev): -45.5837 -45.5837 -22.3248 -22.3241 -21.6831 -21.6823 -21.6627 -21.6627 -13.6677 -13.6677 -5.8536 -5.8522 -5.3370 -5.3366 -5.2958 -5.2946 -0.5263 -0.5122 1.1510 1.1572 1.4612 1.4842 6.6123 6.6138 7.3615 7.3976 7.5873 7.6267 7.6406 7.6408 8.2961 8.2971 8.5770 8.5775 9.8458 9.8460 10.1829 10.1849 10.2736 10.2741 14.3661 14.3676 14.7579 14.7609 14.7769 14.7803 17.0945 17.0969 k = 0.5004 0.2673 0.2671 ( 2672 PWs) bands (ev): -45.5837 -45.5837 -22.3257 -22.3250 -21.6836 -21.6828 -21.6644 -21.6644 -13.6631 -13.6631 -5.8195 -5.8180 -5.3307 -5.3302 -5.2969 -5.2956 -0.5520 -0.5372 1.1175 1.1239 1.4221 1.4459 6.6075 6.6092 7.3650 7.4095 7.5523 7.5946 7.6007 7.6055 8.2904 8.2908 8.5555 8.5560 9.8817 9.8819 10.2096 10.2116 10.3115 10.3121 14.4215 14.4230 14.7795 14.7824 14.7983 14.8016 17.1829 17.1852 k = 0.5004 0.2762 0.2760 ( 2668 PWs) bands (ev): -45.5836 -45.5836 -22.3265 -22.3258 -21.6840 -21.6832 -21.6660 -21.6660 -13.6586 -13.6586 -5.7853 -5.7837 -5.3247 -5.3240 -5.2971 -5.2957 -0.5782 -0.5627 1.0843 1.0907 1.3812 1.4058 6.6024 6.6042 7.3632 7.4137 7.5268 7.5561 7.5613 7.5845 8.2849 8.2853 8.5389 8.5393 9.9199 9.9202 10.2359 10.2380 10.3478 10.3485 14.4755 14.4770 14.8015 14.8045 14.8204 14.8235 17.2689 17.2711 k = 0.5004 0.2851 0.2849 ( 2662 PWs) bands (ev): -45.5835 -45.5835 -22.3274 -22.3267 -21.6844 -21.6836 -21.6676 -21.6675 -13.6542 -13.6542 -5.7510 -5.7494 -5.3189 -5.3180 -5.2964 -5.2949 -0.6048 -0.5887 1.0514 1.0579 1.3387 1.3640 6.5967 6.5986 7.3518 7.3983 7.5094 7.5153 7.5364 7.5781 8.2797 8.2810 8.5266 8.5270 9.9602 9.9605 10.2619 10.2641 10.3824 10.3831 14.5280 14.5296 14.8240 14.8269 14.8429 14.8460 17.3519 17.3540 k = 0.5004 0.2941 0.2938 ( 2656 PWs) bands (ev): -45.5835 -45.5835 -22.3282 -22.3275 -21.6848 -21.6840 -21.6691 -21.6691 -13.6498 -13.6498 -5.7168 -5.7152 -5.3135 -5.3125 -5.2947 -5.2930 -0.6316 -0.6151 1.0189 1.0255 1.2949 1.3208 6.5903 6.5922 7.3293 7.3653 7.4727 7.4741 7.5515 7.5862 8.2754 8.2779 8.5180 8.5183 10.0022 10.0026 10.2878 10.2899 10.4152 10.4159 14.5790 14.5805 14.8467 14.8496 14.8660 14.8689 17.4313 17.4333 k = 0.5004 0.3030 0.3028 ( 2644 PWs) bands (ev): -45.5834 -45.5834 -22.3289 -22.3282 -21.6851 -21.6844 -21.6706 -21.6705 -13.6455 -13.6455 -5.6828 -5.6812 -5.3087 -5.3075 -5.2919 -5.2901 -0.6587 -0.6417 0.9870 0.9936 1.2503 1.2765 6.5831 6.5849 7.2984 7.3248 7.4322 7.4329 7.5812 7.6060 8.2724 8.2763 8.5124 8.5127 10.0457 10.0461 10.3135 10.3156 10.4463 10.4470 14.6284 14.6299 14.8696 14.8724 14.8894 14.8921 17.5063 17.5082 k = 0.5005 0.3119 0.3117 ( 2644 PWs) bands (ev): -45.5833 -45.5833 -22.3297 -22.3291 -21.6855 -21.6848 -21.6721 -21.6720 -13.6413 -13.6413 -5.6492 -5.6475 -5.3042 -5.3030 -5.2880 -5.2862 -0.6858 -0.6684 0.9558 0.9623 1.2049 1.2315 6.5748 6.5765 7.2626 7.2822 7.3917 7.3922 7.6169 7.6338 8.2709 8.2765 8.5092 8.5095 10.0901 10.0906 10.3391 10.3412 10.4756 10.4764 14.6761 14.6775 14.8926 14.8953 14.9130 14.9156 17.5760 17.5777 k = 0.5005 0.3208 0.3206 ( 2645 PWs) bands (ev): -45.5833 -45.5833 -22.3305 -22.3299 -21.6859 -21.6852 -21.6736 -21.6735 -13.6372 -13.6372 -5.6160 -5.6143 -5.3001 -5.2988 -5.2833 -5.2816 -0.7129 -0.6952 0.9253 0.9318 1.1593 1.1860 6.5654 6.5669 7.2249 7.2395 7.3516 7.3520 7.6560 7.6666 8.2713 8.2785 8.5081 8.5083 10.1352 10.1358 10.3647 10.3667 10.5032 10.5040 14.7220 14.7234 14.9155 14.9181 14.9367 14.9391 17.6394 17.6410 k = 0.5005 0.3297 0.3295 ( 2646 PWs) bands (ev): -45.5832 -45.5832 -22.3313 -22.3307 -21.6863 -21.6856 -21.6750 -21.6749 -13.6332 -13.6332 -5.5833 -5.5817 -5.2960 -5.2948 -5.2781 -5.2765 -0.7398 -0.7219 0.8957 0.9020 1.1136 1.1404 6.5546 6.5560 7.1871 7.1982 7.3123 7.3127 7.6969 7.7025 8.2737 8.2827 8.5086 8.5087 10.1808 10.1814 10.3902 10.3922 10.5291 10.5300 14.7660 14.7674 14.9383 14.9408 14.9604 14.9626 17.6953 17.6967 k = 0.5005 0.3387 0.3384 ( 2648 PWs) bands (ev): -45.5832 -45.5832 -22.3321 -22.3314 -21.6867 -21.6860 -21.6764 -21.6763 -13.6294 -13.6294 -5.5513 -5.5498 -5.2919 -5.2906 -5.2727 -5.2712 -0.7665 -0.7484 0.8671 0.8733 1.0683 1.0949 6.5423 6.5435 7.1504 7.1590 7.2741 7.2744 7.7384 7.7399 8.2783 8.2892 8.5103 8.5104 10.2264 10.2271 10.4157 10.4176 10.5533 10.5542 14.8082 14.8095 14.9609 14.9632 14.9838 14.9858 17.7422 17.7435 k = 0.5005 0.3476 0.3473 ( 2650 PWs) bands (ev): -45.5831 -45.5831 -22.3328 -22.3322 -21.6870 -21.6864 -21.6777 -21.6777 -13.6257 -13.6257 -5.5202 -5.5187 -5.2875 -5.2862 -5.2672 -5.2658 -0.7927 -0.7746 0.8394 0.8455 1.0237 1.0500 6.5285 6.5295 7.1158 7.1224 7.2370 7.2373 7.7775 7.7797 8.2853 8.2982 8.5130 8.5130 10.2718 10.2725 10.4411 10.4430 10.5759 10.5769 14.8484 14.8496 14.9832 14.9854 15.0069 15.0088 17.7790 17.7802 k = 0.5005 0.3565 0.3563 ( 2654 PWs) bands (ev): -45.5831 -45.5831 -22.3335 -22.3329 -21.6873 -21.6867 -21.6790 -21.6790 -13.6221 -13.6221 -5.4899 -5.4886 -5.2830 -5.2816 -5.2618 -5.2604 -0.8184 -0.8004 0.8129 0.8188 0.9799 1.0059 6.5130 6.5138 7.0837 7.0888 7.2013 7.2015 7.8144 7.8197 8.2950 8.3098 8.5164 8.5165 10.3167 10.3175 10.4665 10.4683 10.5969 10.5979 14.8865 14.8877 15.0052 15.0072 15.0295 15.0312 17.8046 17.8057 k = 0.5005 0.3654 0.3652 ( 2646 PWs) bands (ev): -45.5830 -45.5830 -22.3341 -22.3336 -21.6876 -21.6871 -21.6802 -21.6802 -13.6187 -13.6187 -5.4607 -5.4595 -5.2784 -5.2768 -5.2565 -5.2552 -0.8434 -0.8256 0.7876 0.7933 0.9375 0.9628 6.4961 6.4967 7.0546 7.0585 7.1671 7.1673 7.8496 7.8577 8.3076 8.3239 8.5204 8.5205 10.3607 10.3616 10.4918 10.4935 10.6164 10.6174 14.9226 14.9236 15.0267 15.0285 15.0514 15.0530 17.8187 17.8199 k = 0.5005 0.3744 0.3741 ( 2648 PWs) bands (ev): -45.5830 -45.5830 -22.3348 -22.3342 -21.6879 -21.6874 -21.6814 -21.6813 -13.6155 -13.6155 -5.4326 -5.4317 -5.2736 -5.2718 -5.2513 -5.2500 -0.8676 -0.8502 0.7636 0.7690 0.8966 0.9211 6.4777 6.4782 7.0286 7.0316 7.1345 7.1347 7.8826 7.8928 8.3230 8.3406 8.5248 8.5249 10.4036 10.4046 10.5169 10.5185 10.6343 10.6354 14.9564 14.9573 15.0477 15.0493 15.0726 15.0740 17.8219 17.8233 k = 0.5006 0.3833 0.3830 ( 2648 PWs) bands (ev): -45.5829 -45.5829 -22.3353 -22.3349 -21.6882 -21.6877 -21.6825 -21.6824 -13.6125 -13.6125 -5.4059 -5.4052 -5.2687 -5.2667 -5.2463 -5.2450 -0.8909 -0.8740 0.7410 0.7461 0.8574 0.8811 6.4584 6.4587 7.0057 7.0081 7.1037 7.1039 7.9127 7.9245 8.3412 8.3597 8.5294 8.5296 10.4451 10.4462 10.5417 10.5432 10.6508 10.6520 14.9880 14.9886 15.0682 15.0696 15.0929 15.0942 17.8156 17.8174 k = 0.5006 0.3922 0.3919 ( 2646 PWs) bands (ev): -45.5829 -45.5829 -22.3359 -22.3354 -21.6885 -21.6880 -21.6835 -21.6834 -13.6097 -13.6096 -5.3806 -5.3802 -5.2638 -5.2615 -5.2415 -5.2403 -0.9131 -0.8968 0.7197 0.7246 0.8203 0.8429 6.4383 6.4385 6.9859 6.9877 7.0748 7.0750 7.9396 7.9525 8.3620 8.3809 8.5342 8.5344 10.4848 10.4860 10.5661 10.5674 10.6659 10.6671 15.0171 15.0175 15.0881 15.0893 15.1122 15.1134 17.8017 17.8041 k = 0.5006 0.4011 0.4008 ( 2644 PWs) bands (ev): -45.5828 -45.5828 -22.3364 -22.3360 -21.6887 -21.6883 -21.6844 -21.6843 -13.6070 -13.6070 -5.3568 -5.3568 -5.2589 -5.2563 -5.2370 -5.2357 -0.9341 -0.9185 0.7000 0.7045 0.7854 0.8068 6.4178 6.4180 6.9689 6.9703 7.0479 7.0480 7.9634 7.9767 8.3849 8.4035 8.5390 8.5391 10.5225 10.5238 10.5899 10.5911 10.6796 10.6809 15.0437 15.0439 15.1074 15.1083 15.1304 15.1314 17.7824 17.7855 k = 0.5006 0.4100 0.4097 ( 2648 PWs) bands (ev): -45.5828 -45.5828 -22.3369 -22.3365 -21.6890 -21.6886 -21.6853 -21.6852 -13.6046 -13.6046 -5.3352 -5.3347 -5.2542 -5.2511 -5.2327 -5.2314 -0.9537 -0.9390 0.6817 0.6859 0.7530 0.7730 6.3975 6.3976 6.9545 6.9555 7.0230 7.0231 7.9840 7.9971 8.4092 8.4271 8.5438 8.5438 10.5579 10.5594 10.6129 10.6140 10.6919 10.6934 15.0677 15.0678 15.1259 15.1266 15.1474 15.1483 17.7595 17.7635 k = 0.5006 0.4190 0.4187 ( 2646 PWs) bands (ev): -45.5828 -45.5828 -22.3373 -22.3370 -21.6892 -21.6889 -21.6861 -21.6859 -13.6023 -13.6023 -5.3155 -5.3145 -5.2495 -5.2460 -5.2287 -5.2275 -0.9718 -0.9581 0.6651 0.6689 0.7233 0.7417 6.3778 6.3779 6.9424 6.9432 7.0002 7.0004 8.0016 8.0142 8.4341 8.4508 8.5484 8.5484 10.5907 10.5924 10.6349 10.6359 10.7030 10.7046 15.0889 15.0891 15.1436 15.1440 15.1631 15.1638 17.7348 17.7398 k = 0.5006 0.4279 0.4276 ( 2648 PWs) bands (ev): -45.5827 -45.5827 -22.3377 -22.3374 -21.6894 -21.6892 -21.6868 -21.6866 -13.6003 -13.6003 -5.2979 -5.2963 -5.2450 -5.2409 -5.2250 -5.2238 -0.9884 -0.9758 0.6501 0.6535 0.6963 0.7131 6.3590 6.3590 6.9322 6.9329 6.9797 6.9798 8.0166 8.0283 8.4587 8.4739 8.5526 8.5528 10.6206 10.6226 10.6556 10.6566 10.7129 10.7146 15.1075 15.1079 15.1603 15.1605 15.1774 15.1780 17.7096 17.7155 k = 0.5006 0.4368 0.4365 ( 2652 PWs) bands (ev): -45.5827 -45.5827 -22.3381 -22.3378 -21.6896 -21.6894 -21.6874 -21.6873 -13.5985 -13.5985 -5.2826 -5.2803 -5.2405 -5.2359 -5.2215 -5.2204 -1.0031 -0.9918 0.6368 0.6398 0.6724 0.6874 6.3416 6.3416 6.9239 6.9244 6.9614 6.9615 8.0292 8.0398 8.4824 8.4958 8.5566 8.5569 10.6474 10.6496 10.6750 10.6760 10.7216 10.7235 15.1237 15.1241 15.1756 15.1757 15.1902 15.1908 17.6850 17.6914 k = 0.5007 0.4457 0.4454 ( 2646 PWs) bands (ev): -45.5827 -45.5827 -22.3383 -22.3381 -21.6898 -21.6896 -21.6879 -21.6877 -13.5970 -13.5970 -5.2698 -5.2667 -5.2359 -5.2308 -5.2185 -5.2174 -1.0161 -1.0061 0.6253 0.6278 0.6515 0.6646 6.3258 6.3258 6.9171 6.9175 6.9454 6.9455 8.0398 8.0490 8.5043 8.5157 8.5602 8.5608 10.6707 10.6733 10.6926 10.6937 10.7292 10.7312 15.1374 15.1379 15.1894 15.1894 15.2016 15.2021 17.6621 17.6680 k = 0.5007 0.4547 0.4543 ( 2640 PWs) bands (ev): -45.5827 -45.5827 -22.3386 -22.3384 -21.6899 -21.6898 -21.6883 -21.6881 -13.5957 -13.5957 -5.2596 -5.2561 -5.2311 -5.2258 -5.2157 -5.2148 -1.0271 -1.0186 0.6154 0.6175 0.6338 0.6449 6.3120 6.3120 6.9117 6.9120 6.9318 6.9319 8.0484 8.0562 8.5239 8.5330 8.5635 8.5644 10.6902 10.6931 10.7086 10.7096 10.7357 10.7379 15.1489 15.1494 15.2013 15.2014 15.2115 15.2119 17.6415 17.6459 k = 0.5007 0.4636 0.4632 ( 2624 PWs) bands (ev): -45.5826 -45.5826 -22.3387 -22.3385 -21.6900 -21.6900 -21.6885 -21.6884 -13.5946 -13.5946 -5.2518 -5.2485 -5.2258 -5.2210 -5.2134 -5.2126 -1.0361 -1.0291 0.6074 0.6090 0.6195 0.6284 6.3004 6.3004 6.9075 6.9077 6.9207 6.9207 8.0554 8.0617 8.5405 8.5471 8.5664 8.5680 10.7059 10.7088 10.7225 10.7234 10.7413 10.7437 15.1582 15.1587 15.2112 15.2113 15.2198 15.2201 17.6241 17.6263 k = 0.5007 0.4725 0.4722 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3388 -22.3386 -21.6901 -21.6901 -21.6886 -21.6885 -13.5937 -13.5937 -5.2463 -5.2436 -5.2205 -5.2167 -5.2114 -5.2108 -1.0430 -1.0376 0.6012 0.6023 0.6085 0.6152 6.2911 6.2911 6.9043 6.9044 6.9119 6.9119 8.0609 8.0657 8.5536 8.5572 8.5693 8.5719 10.7178 10.7204 10.7341 10.7346 10.7461 10.7484 15.1655 15.1659 15.2189 15.2190 15.2266 15.2268 17.6097 17.6106 k = 0.5007 0.4814 0.4811 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3388 -21.6903 -21.6903 -21.6887 -21.6886 -13.5931 -13.5931 -5.2426 -5.2408 -5.2160 -5.2135 -5.2098 -5.2095 -1.0477 -1.0440 0.5967 0.5973 0.6010 0.6053 6.2844 6.2844 6.9021 6.9022 6.9056 6.9056 8.0650 8.0682 8.5620 8.5630 8.5728 8.5760 10.7261 10.7281 10.7426 10.7429 10.7501 10.7520 15.1707 15.1710 15.2243 15.2244 15.2316 15.2317 17.5990 17.5992 k = 0.5007 0.4903 0.4900 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5927 -13.5927 -5.2403 -5.2394 -5.2130 -5.2118 -5.2087 -5.2086 -1.0502 -1.0483 0.5941 0.5942 0.5968 0.5989 6.2803 6.2803 6.9007 6.9008 6.9018 6.9018 8.0677 8.0694 8.5657 8.5658 8.5768 8.5789 10.7311 10.7322 10.7478 10.7478 10.7532 10.7544 15.1739 15.1740 15.2276 15.2276 15.2348 15.2348 17.5925 17.5929 k = 0.5007 0.4993 0.4989 ( 2608 PWs) bands (ev): -45.5826 -45.5826 -22.3389 -22.3389 -21.6904 -21.6904 -21.6888 -21.6888 -13.5926 -13.5926 -5.2393 -5.2392 -5.2116 -5.2115 -5.2082 -5.2082 -1.0506 -1.0503 0.5932 0.5932 0.5958 0.5961 6.2788 6.2788 6.9002 6.9002 6.9005 6.9005 8.0692 8.0693 8.5667 8.5667 8.5791 8.5794 10.7331 10.7332 10.7495 10.7495 10.7549 10.7550 15.1750 15.1750 15.2287 15.2287 15.2359 15.2359 17.5904 17.5904 Writing output data file BaTiO3.save init_run : 3.66s CPU 12.53s WALL ( 1 calls) electrons : 644.00s CPU 651.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 2.03s WALL ( 1 calls) Called by electrons: c_bands : 643.93s CPU 651.46s WALL ( 1 calls) v_of_rho : 0.07s CPU 1.03s WALL ( 1 calls) v_h : 0.01s CPU 0.04s WALL ( 1 calls) v_xc : 0.04s CPU 0.62s WALL ( 1 calls) newd : 0.53s CPU 0.60s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.07s WALL ( 329 calls) cegterg : 616.64s CPU 621.11s WALL ( 1135 calls) Called by sum_band: Called by *egterg: h_psi : 200.69s CPU 212.00s WALL ( 21313 calls) s_psi : 24.75s CPU 25.20s WALL ( 21313 calls) g_psi : 0.47s CPU 0.57s WALL ( 19849 calls) cdiaghg : 297.04s CPU 291.61s WALL ( 20178 calls) cegterg:over : 48.79s CPU 46.09s WALL ( 19849 calls) cegterg:upda : 6.15s CPU 10.09s WALL ( 19849 calls) cegterg:last : 6.18s CPU 7.08s WALL ( 2483 calls) Called by h_psi: h_psi:vloc : 152.73s CPU 162.48s WALL ( 21313 calls) h_psi:vnl : 47.71s CPU 48.89s WALL ( 21313 calls) add_vuspsi : 14.99s CPU 18.57s WALL ( 21313 calls) General routines calbec : 32.65s CPU 30.12s WALL ( 21313 calls) fft : 0.19s CPU 1.24s WALL ( 19 calls) ffts : 0.10s CPU 0.61s WALL ( 4 calls) fftw : 140.67s CPU 147.73s WALL ( 1380616 calls) interpolate : 0.10s CPU 0.62s WALL ( 4 calls) davcio : 0.05s CPU 1.60s WALL ( 658 calls) Parallel routines fft_scatter : 96.47s CPU 103.25s WALL ( 1380639 calls) PWSCF : 11m30.68s CPU 12m44.19s WALL This run was terminated on: 22: 9:49 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=