Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Cd2Hg.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 31 9 3289 450 75 Max 118 32 10 3290 470 76 Sum 4217 1125 329 118411 16533 2703 bravais-lattice index = 14 lattice parameter (alat) = 9.5044 a.u. unit-cell volume = 433.9758 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.504361 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.697349 celldm(5)= -0.697349 celldm(6)= 0.394699 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.394699 0.918811 0.000000 ) a(3) = ( -0.697349 -0.459405 0.550137 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.429576 0.908865 ) b(2) = ( 0.000000 1.088364 0.908865 ) b(3) = ( 0.000000 0.000000 1.817729 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Hg 12.00 200.59000 Hg( 1.00) Cd 12.00 112.41100 Cd( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 381 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0159450), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0318900), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0478350), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0637800), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0797250), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.0956700), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.1116150), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.1275600), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.1435050), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.1594499), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.1753949), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.1913399), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.2072849), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.2232299), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.2391749), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.2551199), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.2710649), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.2870099), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.3029549), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.3188999), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.3348449), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.3507899), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.3667349), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.3826799), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.3986249), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.4145699), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.4305149), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.4464599), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.4624048), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.4783498), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.4942948), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.5102398), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.5261848), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.5421298), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.5580748), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.5740198), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.5899648), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.6059098), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.6218548), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.6377998), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.6537448), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.6696898), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.6856348), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.7015798), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.7175248), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.7334697), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.7494147), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.7653597), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.7813047), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.7972497), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.8131947), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.8291397), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.8450847), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.8610297), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.8769747), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.8929197), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.9088647), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 0.9088647), wk = 0.0026247 k( 60) = ( -0.0083462 0.0126690 0.9088647), wk = 0.0026247 k( 61) = ( -0.0166924 0.0253380 0.9088647), wk = 0.0026247 k( 62) = ( -0.0250385 0.0380070 0.9088647), wk = 0.0026247 k( 63) = ( -0.0333847 0.0506760 0.9088647), wk = 0.0026247 k( 64) = ( -0.0417309 0.0633450 0.9088647), wk = 0.0026247 k( 65) = ( -0.0500771 0.0760140 0.9088647), wk = 0.0026247 k( 66) = ( -0.0584233 0.0886830 0.9088647), wk = 0.0026247 k( 67) = ( -0.0667694 0.1013520 0.9088647), wk = 0.0026247 k( 68) = ( -0.0751156 0.1140210 0.9088647), wk = 0.0026247 k( 69) = ( -0.0834618 0.1266900 0.9088647), wk = 0.0026247 k( 70) = ( -0.0918080 0.1393590 0.9088647), wk = 0.0026247 k( 71) = ( -0.1001542 0.1520280 0.9088647), wk = 0.0026247 k( 72) = ( -0.1085003 0.1646970 0.9088647), wk = 0.0026247 k( 73) = ( -0.1085003 0.1646970 0.9088647), wk = 0.0026247 k( 74) = ( -0.1146175 0.1739825 0.8977453), wk = 0.0026247 k( 75) = ( -0.1207347 0.1832680 0.8866259), wk = 0.0026247 k( 76) = ( -0.1268519 0.1925535 0.8755065), wk = 0.0026247 k( 77) = ( -0.1329691 0.2018390 0.8643872), wk = 0.0026247 k( 78) = ( -0.1390863 0.2111245 0.8532678), wk = 0.0026247 k( 79) = ( -0.1452034 0.2204100 0.8421484), wk = 0.0026247 k( 80) = ( -0.1513206 0.2296955 0.8310290), wk = 0.0026247 k( 81) = ( -0.1574378 0.2389810 0.8199096), wk = 0.0026247 k( 82) = ( -0.1635550 0.2482666 0.8087903), wk = 0.0026247 k( 83) = ( -0.1696722 0.2575521 0.7976709), wk = 0.0026247 k( 84) = ( -0.1757894 0.2668376 0.7865515), wk = 0.0026247 k( 85) = ( -0.1819065 0.2761231 0.7754321), wk = 0.0026247 k( 86) = ( -0.1880237 0.2854086 0.7643127), wk = 0.0026247 k( 87) = ( -0.1941409 0.2946941 0.7531933), wk = 0.0026247 k( 88) = ( -0.2002581 0.3039796 0.7420740), wk = 0.0026247 k( 89) = ( -0.2063753 0.3132651 0.7309546), wk = 0.0026247 k( 90) = ( -0.2124924 0.3225507 0.7198352), wk = 0.0026247 k( 91) = ( -0.2186096 0.3318362 0.7087158), wk = 0.0026247 k( 92) = ( -0.2247268 0.3411217 0.6975964), wk = 0.0026247 k( 93) = ( -0.2308440 0.3504072 0.6864771), wk = 0.0026247 k( 94) = ( -0.2369612 0.3596927 0.6753577), wk = 0.0026247 k( 95) = ( -0.2430783 0.3689782 0.6642383), wk = 0.0026247 k( 96) = ( -0.2491955 0.3782637 0.6531189), wk = 0.0026247 k( 97) = ( -0.2553127 0.3875492 0.6419995), wk = 0.0026247 k( 98) = ( -0.2614299 0.3968348 0.6308802), wk = 0.0026247 k( 99) = ( -0.2675471 0.4061203 0.6197608), wk = 0.0026247 k( 100) = ( -0.2736643 0.4154058 0.6086414), wk = 0.0026247 k( 101) = ( -0.2797814 0.4246913 0.5975220), wk = 0.0026247 k( 102) = ( -0.2858986 0.4339768 0.5864026), wk = 0.0026247 k( 103) = ( -0.2920158 0.4432623 0.5752832), wk = 0.0026247 k( 104) = ( -0.2981330 0.4525478 0.5641639), wk = 0.0026247 k( 105) = ( -0.3042502 0.4618333 0.5530445), wk = 0.0026247 k( 106) = ( -0.3042502 0.4618333 0.5530445), wk = 0.0026247 k( 107) = ( -0.2980410 0.4524082 0.5417579), wk = 0.0026247 k( 108) = ( -0.2918318 0.4429830 0.5304712), wk = 0.0026247 k( 109) = ( -0.2856226 0.4335578 0.5191846), wk = 0.0026247 k( 110) = ( -0.2794134 0.4241326 0.5078980), wk = 0.0026247 k( 111) = ( -0.2732042 0.4147075 0.4966114), wk = 0.0026247 k( 112) = ( -0.2669951 0.4052823 0.4853247), wk = 0.0026247 k( 113) = ( -0.2607859 0.3958571 0.4740381), wk = 0.0026247 k( 114) = ( -0.2545767 0.3864320 0.4627515), wk = 0.0026247 k( 115) = ( -0.2483675 0.3770068 0.4514649), wk = 0.0026247 k( 116) = ( -0.2421583 0.3675816 0.4401783), wk = 0.0026247 k( 117) = ( -0.2359491 0.3581565 0.4288916), wk = 0.0026247 k( 118) = ( -0.2297399 0.3487313 0.4176050), wk = 0.0026247 k( 119) = ( -0.2235307 0.3393061 0.4063184), wk = 0.0026247 k( 120) = ( -0.2173216 0.3298809 0.3950318), wk = 0.0026247 k( 121) = ( -0.2111124 0.3204558 0.3837452), wk = 0.0026247 k( 122) = ( -0.2049032 0.3110306 0.3724585), wk = 0.0026247 k( 123) = ( -0.1986940 0.3016054 0.3611719), wk = 0.0026247 k( 124) = ( -0.1924848 0.2921803 0.3498853), wk = 0.0026247 k( 125) = ( -0.1862756 0.2827551 0.3385987), wk = 0.0026247 k( 126) = ( -0.1800664 0.2733299 0.3273120), wk = 0.0026247 k( 127) = ( -0.1738572 0.2639048 0.3160254), wk = 0.0026247 k( 128) = ( -0.1676480 0.2544796 0.3047388), wk = 0.0026247 k( 129) = ( -0.1614389 0.2450544 0.2934522), wk = 0.0026247 k( 130) = ( -0.1552297 0.2356293 0.2821655), wk = 0.0026247 k( 131) = ( -0.1490205 0.2262041 0.2708789), wk = 0.0026247 k( 132) = ( -0.1428113 0.2167789 0.2595923), wk = 0.0026247 k( 133) = ( -0.1366021 0.2073537 0.2483057), wk = 0.0026247 k( 134) = ( -0.1303929 0.1979286 0.2370191), wk = 0.0026247 k( 135) = ( -0.1241837 0.1885034 0.2257324), wk = 0.0026247 k( 136) = ( -0.1179746 0.1790782 0.2144458), wk = 0.0026247 k( 137) = ( -0.1117654 0.1696531 0.2031592), wk = 0.0026247 k( 138) = ( -0.1055562 0.1602279 0.1918726), wk = 0.0026247 k( 139) = ( -0.0993470 0.1508027 0.1805860), wk = 0.0026247 k( 140) = ( -0.0931378 0.1413776 0.1692993), wk = 0.0026247 k( 141) = ( -0.0869286 0.1319524 0.1580127), wk = 0.0026247 k( 142) = ( -0.0807194 0.1225272 0.1467261), wk = 0.0026247 k( 143) = ( -0.0745103 0.1131020 0.1354395), wk = 0.0026247 k( 144) = ( -0.0683011 0.1036769 0.1241528), wk = 0.0026247 k( 145) = ( -0.0620919 0.0942517 0.1128662), wk = 0.0026247 k( 146) = ( -0.0558827 0.0848265 0.1015796), wk = 0.0026247 k( 147) = ( -0.0496735 0.0754014 0.0902930), wk = 0.0026247 k( 148) = ( -0.0434643 0.0659762 0.0790064), wk = 0.0026247 k( 149) = ( -0.0372551 0.0565510 0.0677197), wk = 0.0026247 k( 150) = ( -0.0310459 0.0471259 0.0564331), wk = 0.0026247 k( 151) = ( -0.0248368 0.0377007 0.0451465), wk = 0.0026247 k( 152) = ( -0.0186276 0.0282755 0.0338599), wk = 0.0026247 k( 153) = ( -0.0124184 0.0188503 0.0225732), wk = 0.0026247 k( 154) = ( -0.0062092 0.0094252 0.0112866), wk = 0.0026247 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 157) = ( 0.0131579 0.0086683 -0.0000000), wk = 0.0026247 k( 158) = ( 0.0263158 0.0173365 -0.0000000), wk = 0.0026247 k( 159) = ( 0.0394737 0.0260048 0.0000000), wk = 0.0026247 k( 160) = ( 0.0526316 0.0346730 -0.0000000), wk = 0.0026247 k( 161) = ( 0.0657895 0.0433413 -0.0000000), wk = 0.0026247 k( 162) = ( 0.0789474 0.0520096 -0.0000000), wk = 0.0026247 k( 163) = ( 0.0921053 0.0606778 -0.0000000), wk = 0.0026247 k( 164) = ( 0.1052632 0.0693461 -0.0000000), wk = 0.0026247 k( 165) = ( 0.1184210 0.0780143 -0.0000000), wk = 0.0026247 k( 166) = ( 0.1315790 0.0866826 -0.0000000), wk = 0.0026247 k( 167) = ( 0.1447368 0.0953509 0.0000000), wk = 0.0026247 k( 168) = ( 0.1578947 0.1040191 -0.0000000), wk = 0.0026247 k( 169) = ( 0.1710526 0.1126874 -0.0000000), wk = 0.0026247 k( 170) = ( 0.1842105 0.1213557 0.0000000), wk = 0.0026247 k( 171) = ( 0.1973684 0.1300239 0.0000000), wk = 0.0026247 k( 172) = ( 0.2105263 0.1386922 -0.0000000), wk = 0.0026247 k( 173) = ( 0.2236842 0.1473604 -0.0000000), wk = 0.0026247 k( 174) = ( 0.2368421 0.1560287 -0.0000000), wk = 0.0026247 k( 175) = ( 0.2500000 0.1646970 -0.0000000), wk = 0.0026247 k( 176) = ( 0.2631579 0.1733652 -0.0000000), wk = 0.0026247 k( 177) = ( 0.2763158 0.1820335 -0.0000000), wk = 0.0026247 k( 178) = ( 0.2894737 0.1907017 0.0000000), wk = 0.0026247 k( 179) = ( 0.3026316 0.1993700 -0.0000000), wk = 0.0026247 k( 180) = ( 0.3157895 0.2080383 -0.0000000), wk = 0.0026247 k( 181) = ( 0.3289474 0.2167065 0.0000000), wk = 0.0026247 k( 182) = ( 0.3421053 0.2253748 -0.0000000), wk = 0.0026247 k( 183) = ( 0.3552632 0.2340430 -0.0000000), wk = 0.0026247 k( 184) = ( 0.3684211 0.2427113 -0.0000000), wk = 0.0026247 k( 185) = ( 0.3815789 0.2513796 -0.0000000), wk = 0.0026247 k( 186) = ( 0.3947368 0.2600478 0.0000000), wk = 0.0026247 k( 187) = ( 0.4078947 0.2687161 -0.0000000), wk = 0.0026247 k( 188) = ( 0.4210526 0.2773843 -0.0000000), wk = 0.0026247 k( 189) = ( 0.4342105 0.2860526 -0.0000000), wk = 0.0026247 k( 190) = ( 0.4473684 0.2947209 -0.0000000), wk = 0.0026247 k( 191) = ( 0.4605263 0.3033891 -0.0000000), wk = 0.0026247 k( 192) = ( 0.4736842 0.3120574 -0.0000000), wk = 0.0026247 k( 193) = ( 0.4868421 0.3207257 -0.0000000), wk = 0.0026247 k( 194) = ( 0.5000000 0.3293939 -0.0000000), wk = 0.0026247 k( 195) = ( 0.5000000 0.3293939 -0.0000000), wk = 0.0026247 k( 196) = ( 0.4938828 0.3386794 0.0111194), wk = 0.0026247 k( 197) = ( 0.4877656 0.3479649 0.0222388), wk = 0.0026247 k( 198) = ( 0.4816485 0.3572505 0.0333582), wk = 0.0026247 k( 199) = ( 0.4755313 0.3665360 0.0444775), wk = 0.0026247 k( 200) = ( 0.4694141 0.3758215 0.0555969), wk = 0.0026247 k( 201) = ( 0.4632969 0.3851070 0.0667163), wk = 0.0026247 k( 202) = ( 0.4571797 0.3943925 0.0778357), wk = 0.0026247 k( 203) = ( 0.4510625 0.4036780 0.0889551), wk = 0.0026247 k( 204) = ( 0.4449454 0.4129635 0.1000744), wk = 0.0026247 k( 205) = ( 0.4388282 0.4222490 0.1111938), wk = 0.0026247 k( 206) = ( 0.4327110 0.4315345 0.1223132), wk = 0.0026247 k( 207) = ( 0.4265938 0.4408200 0.1334326), wk = 0.0026247 k( 208) = ( 0.4204766 0.4501056 0.1445520), wk = 0.0026247 k( 209) = ( 0.4143595 0.4593911 0.1556713), wk = 0.0026247 k( 210) = ( 0.4082423 0.4686766 0.1667907), wk = 0.0026247 k( 211) = ( 0.4021251 0.4779621 0.1779101), wk = 0.0026247 k( 212) = ( 0.3960079 0.4872476 0.1890295), wk = 0.0026247 k( 213) = ( 0.3898907 0.4965331 0.2001489), wk = 0.0026247 k( 214) = ( 0.3837735 0.5058186 0.2112683), wk = 0.0026247 k( 215) = ( 0.3776564 0.5151041 0.2223876), wk = 0.0026247 k( 216) = ( 0.3715392 0.5243897 0.2335070), wk = 0.0026247 k( 217) = ( 0.3654220 0.5336752 0.2446264), wk = 0.0026247 k( 218) = ( 0.3593048 0.5429607 0.2557458), wk = 0.0026247 k( 219) = ( 0.3531876 0.5522462 0.2668652), wk = 0.0026247 k( 220) = ( 0.3470704 0.5615317 0.2779845), wk = 0.0026247 k( 221) = ( 0.3409533 0.5708172 0.2891039), wk = 0.0026247 k( 222) = ( 0.3348361 0.5801027 0.3002233), wk = 0.0026247 k( 223) = ( 0.3287189 0.5893882 0.3113427), wk = 0.0026247 k( 224) = ( 0.3226017 0.5986738 0.3224621), wk = 0.0026247 k( 225) = ( 0.3164845 0.6079593 0.3335814), wk = 0.0026247 k( 226) = ( 0.3103674 0.6172448 0.3447008), wk = 0.0026247 k( 227) = ( 0.3042502 0.6265303 0.3558202), wk = 0.0026247 k( 228) = ( 0.3042502 0.6265303 0.3558202), wk = 0.0026247 k( 229) = ( 0.2897621 0.6226089 0.3605160), wk = 0.0026247 k( 230) = ( 0.2752740 0.6186876 0.3652118), wk = 0.0026247 k( 231) = ( 0.2607859 0.6147662 0.3699077), wk = 0.0026247 k( 232) = ( 0.2462978 0.6108449 0.3746035), wk = 0.0026247 k( 233) = ( 0.2318097 0.6069235 0.3792993), wk = 0.0026247 k( 234) = ( 0.2173216 0.6030021 0.3839951), wk = 0.0026247 k( 235) = ( 0.2028334 0.5990808 0.3886909), wk = 0.0026247 k( 236) = ( 0.1883453 0.5951594 0.3933867), wk = 0.0026247 k( 237) = ( 0.1738572 0.5912381 0.3980826), wk = 0.0026247 k( 238) = ( 0.1593691 0.5873167 0.4027784), wk = 0.0026247 k( 239) = ( 0.1448810 0.5833954 0.4074742), wk = 0.0026247 k( 240) = ( 0.1303929 0.5794740 0.4121700), wk = 0.0026247 k( 241) = ( 0.1159048 0.5755527 0.4168658), wk = 0.0026247 k( 242) = ( 0.1014167 0.5716313 0.4215616), wk = 0.0026247 k( 243) = ( 0.0869286 0.5677099 0.4262574), wk = 0.0026247 k( 244) = ( 0.0724405 0.5637886 0.4309533), wk = 0.0026247 k( 245) = ( 0.0579524 0.5598672 0.4356491), wk = 0.0026247 k( 246) = ( 0.0434643 0.5559459 0.4403449), wk = 0.0026247 k( 247) = ( 0.0289762 0.5520245 0.4450407), wk = 0.0026247 k( 248) = ( 0.0144881 0.5481032 0.4497365), wk = 0.0026247 k( 249) = ( 0.0000000 0.5441818 0.4544323), wk = 0.0026247 k( 250) = ( 0.0000000 0.5441818 0.4544323), wk = 0.0026247 k( 251) = ( 0.0060976 0.5349261 0.4655161), wk = 0.0026247 k( 252) = ( 0.0121951 0.5256704 0.4765998), wk = 0.0026247 k( 253) = ( 0.0182927 0.5164146 0.4876835), wk = 0.0026247 k( 254) = ( 0.0243902 0.5071589 0.4987672), wk = 0.0026247 k( 255) = ( 0.0304878 0.4979032 0.5098509), wk = 0.0026247 k( 256) = ( 0.0365854 0.4886474 0.5209346), wk = 0.0026247 k( 257) = ( 0.0426829 0.4793917 0.5320184), wk = 0.0026247 k( 258) = ( 0.0487805 0.4701360 0.5431021), wk = 0.0026247 k( 259) = ( 0.0548780 0.4608803 0.5541858), wk = 0.0026247 k( 260) = ( 0.0609756 0.4516245 0.5652695), wk = 0.0026247 k( 261) = ( 0.0670732 0.4423688 0.5763532), wk = 0.0026247 k( 262) = ( 0.0731707 0.4331131 0.5874369), wk = 0.0026247 k( 263) = ( 0.0792683 0.4238573 0.5985206), wk = 0.0026247 k( 264) = ( 0.0853658 0.4146016 0.6096044), wk = 0.0026247 k( 265) = ( 0.0914634 0.4053459 0.6206881), wk = 0.0026247 k( 266) = ( 0.0975610 0.3960902 0.6317718), wk = 0.0026247 k( 267) = ( 0.1036585 0.3868344 0.6428555), wk = 0.0026247 k( 268) = ( 0.1097561 0.3775787 0.6539392), wk = 0.0026247 k( 269) = ( 0.1158537 0.3683230 0.6650229), wk = 0.0026247 k( 270) = ( 0.1219512 0.3590672 0.6761067), wk = 0.0026247 k( 271) = ( 0.1280488 0.3498115 0.6871904), wk = 0.0026247 k( 272) = ( 0.1341463 0.3405558 0.6982741), wk = 0.0026247 k( 273) = ( 0.1402439 0.3313001 0.7093578), wk = 0.0026247 k( 274) = ( 0.1463415 0.3220443 0.7204415), wk = 0.0026247 k( 275) = ( 0.1524390 0.3127886 0.7315252), wk = 0.0026247 k( 276) = ( 0.1585366 0.3035329 0.7426090), wk = 0.0026247 k( 277) = ( 0.1646342 0.2942771 0.7536927), wk = 0.0026247 k( 278) = ( 0.1707317 0.2850214 0.7647764), wk = 0.0026247 k( 279) = ( 0.1768293 0.2757657 0.7758601), wk = 0.0026247 k( 280) = ( 0.1829268 0.2665100 0.7869438), wk = 0.0026247 k( 281) = ( 0.1890244 0.2572542 0.7980275), wk = 0.0026247 k( 282) = ( 0.1951219 0.2479985 0.8091112), wk = 0.0026247 k( 283) = ( 0.2012195 0.2387428 0.8201950), wk = 0.0026247 k( 284) = ( 0.2073171 0.2294871 0.8312787), wk = 0.0026247 k( 285) = ( 0.2134146 0.2202313 0.8423624), wk = 0.0026247 k( 286) = ( 0.2195122 0.2109756 0.8534461), wk = 0.0026247 k( 287) = ( 0.2256098 0.2017199 0.8645298), wk = 0.0026247 k( 288) = ( 0.2317073 0.1924641 0.8756135), wk = 0.0026247 k( 289) = ( 0.2378049 0.1832084 0.8866973), wk = 0.0026247 k( 290) = ( 0.2439024 0.1739527 0.8977810), wk = 0.0026247 k( 291) = ( 0.2500000 0.1646970 0.9088647), wk = 0.0026247 k( 292) = ( 0.2500000 0.1646970 0.9088647), wk = 0.0026247 k( 293) = ( 0.2608696 0.1718577 0.9002897), wk = 0.0026247 k( 294) = ( 0.2717391 0.1790184 0.8917148), wk = 0.0026247 k( 295) = ( 0.2826087 0.1861792 0.8831398), wk = 0.0026247 k( 296) = ( 0.2934783 0.1933399 0.8745648), wk = 0.0026247 k( 297) = ( 0.3043478 0.2005006 0.8659899), wk = 0.0026247 k( 298) = ( 0.3152174 0.2076614 0.8574149), wk = 0.0026247 k( 299) = ( 0.3260870 0.2148221 0.8488399), wk = 0.0026247 k( 300) = ( 0.3369565 0.2219829 0.8402649), wk = 0.0026247 k( 301) = ( 0.3478261 0.2291436 0.8316900), wk = 0.0026247 k( 302) = ( 0.3586956 0.2363043 0.8231150), wk = 0.0026247 k( 303) = ( 0.3695652 0.2434651 0.8145400), wk = 0.0026247 k( 304) = ( 0.3804348 0.2506258 0.8059651), wk = 0.0026247 k( 305) = ( 0.3913044 0.2577865 0.7973901), wk = 0.0026247 k( 306) = ( 0.4021739 0.2649473 0.7888151), wk = 0.0026247 k( 307) = ( 0.4130435 0.2721080 0.7802402), wk = 0.0026247 k( 308) = ( 0.4239130 0.2792687 0.7716652), wk = 0.0026247 k( 309) = ( 0.4347826 0.2864295 0.7630902), wk = 0.0026247 k( 310) = ( 0.4456522 0.2935902 0.7545153), wk = 0.0026247 k( 311) = ( 0.4565217 0.3007510 0.7459403), wk = 0.0026247 k( 312) = ( 0.4673913 0.3079117 0.7373653), wk = 0.0026247 k( 313) = ( 0.4782609 0.3150724 0.7287904), wk = 0.0026247 k( 314) = ( 0.4891304 0.3222332 0.7202154), wk = 0.0026247 k( 315) = ( 0.5000000 0.3293939 0.7116404), wk = 0.0026247 k( 316) = ( 0.5000000 0.3293939 0.7116404), wk = 0.0026247 k( 317) = ( 0.5000000 0.3293939 0.6958262), wk = 0.0026247 k( 318) = ( 0.5000000 0.3293939 0.6800120), wk = 0.0026247 k( 319) = ( 0.5000000 0.3293939 0.6641977), wk = 0.0026247 k( 320) = ( 0.5000000 0.3293939 0.6483835), wk = 0.0026247 k( 321) = ( 0.5000000 0.3293939 0.6325693), wk = 0.0026247 k( 322) = ( 0.5000000 0.3293939 0.6167550), wk = 0.0026247 k( 323) = ( 0.5000000 0.3293939 0.6009408), wk = 0.0026247 k( 324) = ( 0.5000000 0.3293939 0.5851266), wk = 0.0026247 k( 325) = ( 0.5000000 0.3293939 0.5693123), wk = 0.0026247 k( 326) = ( 0.5000000 0.3293939 0.5534981), wk = 0.0026247 k( 327) = ( 0.5000000 0.3293939 0.5376839), wk = 0.0026247 k( 328) = ( 0.5000000 0.3293939 0.5218696), wk = 0.0026247 k( 329) = ( 0.5000000 0.3293939 0.5060554), wk = 0.0026247 k( 330) = ( 0.5000000 0.3293939 0.4902412), wk = 0.0026247 k( 331) = ( 0.5000000 0.3293939 0.4744269), wk = 0.0026247 k( 332) = ( 0.5000000 0.3293939 0.4586127), wk = 0.0026247 k( 333) = ( 0.5000000 0.3293939 0.4427985), wk = 0.0026247 k( 334) = ( 0.5000000 0.3293939 0.4269842), wk = 0.0026247 k( 335) = ( 0.5000000 0.3293939 0.4111700), wk = 0.0026247 k( 336) = ( 0.5000000 0.3293939 0.3953558), wk = 0.0026247 k( 337) = ( 0.5000000 0.3293939 0.3795415), wk = 0.0026247 k( 338) = ( 0.5000000 0.3293939 0.3637273), wk = 0.0026247 k( 339) = ( 0.5000000 0.3293939 0.3479131), wk = 0.0026247 k( 340) = ( 0.5000000 0.3293939 0.3320989), wk = 0.0026247 k( 341) = ( 0.5000000 0.3293939 0.3162846), wk = 0.0026247 k( 342) = ( 0.5000000 0.3293939 0.3004704), wk = 0.0026247 k( 343) = ( 0.5000000 0.3293939 0.2846562), wk = 0.0026247 k( 344) = ( 0.5000000 0.3293939 0.2688419), wk = 0.0026247 k( 345) = ( 0.5000000 0.3293939 0.2530277), wk = 0.0026247 k( 346) = ( 0.5000000 0.3293939 0.2372135), wk = 0.0026247 k( 347) = ( 0.5000000 0.3293939 0.2213992), wk = 0.0026247 k( 348) = ( 0.5000000 0.3293939 0.2055850), wk = 0.0026247 k( 349) = ( 0.5000000 0.3293939 0.1897708), wk = 0.0026247 k( 350) = ( 0.5000000 0.3293939 0.1739566), wk = 0.0026247 k( 351) = ( 0.5000000 0.3293939 0.1581423), wk = 0.0026247 k( 352) = ( 0.5000000 0.3293939 0.1423281), wk = 0.0026247 k( 353) = ( 0.5000000 0.3293939 0.1265139), wk = 0.0026247 k( 354) = ( 0.5000000 0.3293939 0.1106996), wk = 0.0026247 k( 355) = ( 0.5000000 0.3293939 0.0948854), wk = 0.0026247 k( 356) = ( 0.5000000 0.3293939 0.0790712), wk = 0.0026247 k( 357) = ( 0.5000000 0.3293939 0.0632569), wk = 0.0026247 k( 358) = ( 0.5000000 0.3293939 0.0474427), wk = 0.0026247 k( 359) = ( 0.5000000 0.3293939 0.0316285), wk = 0.0026247 k( 360) = ( 0.5000000 0.3293939 0.0158142), wk = 0.0026247 k( 361) = ( 0.5000000 0.3293939 -0.0000000), wk = 0.0026247 k( 362) = ( 0.0000000 0.0000000 0.9088647), wk = 0.0026247 k( 363) = ( 0.0131579 0.0086683 0.9088647), wk = 0.0026247 k( 364) = ( 0.0263158 0.0173365 0.9088647), wk = 0.0026247 k( 365) = ( 0.0394737 0.0260048 0.9088647), wk = 0.0026247 k( 366) = ( 0.0526316 0.0346730 0.9088647), wk = 0.0026247 k( 367) = ( 0.0657895 0.0433413 0.9088647), wk = 0.0026247 k( 368) = ( 0.0789474 0.0520096 0.9088647), wk = 0.0026247 k( 369) = ( 0.0921053 0.0606778 0.9088647), wk = 0.0026247 k( 370) = ( 0.1052632 0.0693461 0.9088647), wk = 0.0026247 k( 371) = ( 0.1184210 0.0780143 0.9088647), wk = 0.0026247 k( 372) = ( 0.1315790 0.0866826 0.9088647), wk = 0.0026247 k( 373) = ( 0.1447368 0.0953509 0.9088647), wk = 0.0026247 k( 374) = ( 0.1578947 0.1040191 0.9088647), wk = 0.0026247 k( 375) = ( 0.1710526 0.1126874 0.9088647), wk = 0.0026247 k( 376) = ( 0.1842105 0.1213557 0.9088647), wk = 0.0026247 k( 377) = ( 0.1973684 0.1300239 0.9088647), wk = 0.0026247 k( 378) = ( 0.2105263 0.1386922 0.9088647), wk = 0.0026247 k( 379) = ( 0.2236842 0.1473604 0.9088647), wk = 0.0026247 k( 380) = ( 0.2368421 0.1560287 0.9088647), wk = 0.0026247 k( 381) = ( 0.2500000 0.1646970 0.9088647), wk = 0.0026247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 2) = ( 0.0000000 0.0000000 0.0087719), wk = 0.0026247 k( 3) = ( 0.0000000 0.0000000 0.0175439), wk = 0.0026247 k( 4) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0026247 k( 5) = ( 0.0000000 0.0000000 0.0350877), wk = 0.0026247 k( 6) = ( 0.0000000 0.0000000 0.0438597), wk = 0.0026247 k( 7) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0026247 k( 8) = ( 0.0000000 0.0000000 0.0614035), wk = 0.0026247 k( 9) = ( 0.0000000 0.0000000 0.0701754), wk = 0.0026247 k( 10) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0026247 k( 11) = ( 0.0000000 0.0000000 0.0877193), wk = 0.0026247 k( 12) = ( 0.0000000 0.0000000 0.0964912), wk = 0.0026247 k( 13) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0026247 k( 14) = ( 0.0000000 0.0000000 0.1140351), wk = 0.0026247 k( 15) = ( 0.0000000 0.0000000 0.1228070), wk = 0.0026247 k( 16) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0026247 k( 17) = ( 0.0000000 0.0000000 0.1403509), wk = 0.0026247 k( 18) = ( 0.0000000 0.0000000 0.1491228), wk = 0.0026247 k( 19) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0026247 k( 20) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0026247 k( 21) = ( 0.0000000 0.0000000 0.1754386), wk = 0.0026247 k( 22) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0026247 k( 23) = ( 0.0000000 0.0000000 0.1929825), wk = 0.0026247 k( 24) = ( 0.0000000 0.0000000 0.2017544), wk = 0.0026247 k( 25) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0026247 k( 26) = ( 0.0000000 0.0000000 0.2192983), wk = 0.0026247 k( 27) = ( 0.0000000 0.0000000 0.2280702), wk = 0.0026247 k( 28) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0026247 k( 29) = ( 0.0000000 0.0000000 0.2456140), wk = 0.0026247 k( 30) = ( 0.0000000 0.0000000 0.2543860), wk = 0.0026247 k( 31) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0026247 k( 32) = ( 0.0000000 0.0000000 0.2719298), wk = 0.0026247 k( 33) = ( 0.0000000 0.0000000 0.2807018), wk = 0.0026247 k( 34) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0026247 k( 35) = ( 0.0000000 0.0000000 0.2982456), wk = 0.0026247 k( 36) = ( 0.0000000 0.0000000 0.3070175), wk = 0.0026247 k( 37) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0026247 k( 38) = ( 0.0000000 0.0000000 0.3245614), wk = 0.0026247 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0026247 k( 40) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0026247 k( 41) = ( 0.0000000 0.0000000 0.3508772), wk = 0.0026247 k( 42) = ( 0.0000000 0.0000000 0.3596491), wk = 0.0026247 k( 43) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0026247 k( 44) = ( 0.0000000 0.0000000 0.3771930), wk = 0.0026247 k( 45) = ( 0.0000000 0.0000000 0.3859649), wk = 0.0026247 k( 46) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0026247 k( 47) = ( 0.0000000 0.0000000 0.4035088), wk = 0.0026247 k( 48) = ( 0.0000000 0.0000000 0.4122807), wk = 0.0026247 k( 49) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0026247 k( 50) = ( 0.0000000 0.0000000 0.4298246), wk = 0.0026247 k( 51) = ( 0.0000000 0.0000000 0.4385965), wk = 0.0026247 k( 52) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0026247 k( 53) = ( 0.0000000 0.0000000 0.4561404), wk = 0.0026247 k( 54) = ( 0.0000000 0.0000000 0.4649123), wk = 0.0026247 k( 55) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0026247 k( 56) = ( 0.0000000 0.0000000 0.4824561), wk = 0.0026247 k( 57) = ( 0.0000000 0.0000000 0.4912281), wk = 0.0026247 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 60) = ( -0.0083462 0.0083462 0.5000000), wk = 0.0026247 k( 61) = ( -0.0166924 0.0166924 0.5000000), wk = 0.0026247 k( 62) = ( -0.0250385 0.0250385 0.5000000), wk = 0.0026247 k( 63) = ( -0.0333847 0.0333847 0.5000000), wk = 0.0026247 k( 64) = ( -0.0417309 0.0417309 0.5000000), wk = 0.0026247 k( 65) = ( -0.0500771 0.0500771 0.5000000), wk = 0.0026247 k( 66) = ( -0.0584233 0.0584233 0.5000000), wk = 0.0026247 k( 67) = ( -0.0667694 0.0667694 0.5000000), wk = 0.0026247 k( 68) = ( -0.0751156 0.0751156 0.5000000), wk = 0.0026247 k( 69) = ( -0.0834618 0.0834618 0.5000000), wk = 0.0026247 k( 70) = ( -0.0918080 0.0918080 0.5000000), wk = 0.0026247 k( 71) = ( -0.1001542 0.1001542 0.5000000), wk = 0.0026247 k( 72) = ( -0.1085003 0.1085003 0.5000000), wk = 0.0026247 k( 73) = ( -0.1085003 0.1085003 0.5000000), wk = 0.0026247 k( 74) = ( -0.1146175 0.1146175 0.4938828), wk = 0.0026247 k( 75) = ( -0.1207347 0.1207347 0.4877656), wk = 0.0026247 k( 76) = ( -0.1268519 0.1268519 0.4816485), wk = 0.0026247 k( 77) = ( -0.1329691 0.1329691 0.4755313), wk = 0.0026247 k( 78) = ( -0.1390863 0.1390863 0.4694141), wk = 0.0026247 k( 79) = ( -0.1452034 0.1452034 0.4632969), wk = 0.0026247 k( 80) = ( -0.1513206 0.1513206 0.4571797), wk = 0.0026247 k( 81) = ( -0.1574378 0.1574378 0.4510625), wk = 0.0026247 k( 82) = ( -0.1635550 0.1635550 0.4449454), wk = 0.0026247 k( 83) = ( -0.1696722 0.1696722 0.4388282), wk = 0.0026247 k( 84) = ( -0.1757894 0.1757894 0.4327110), wk = 0.0026247 k( 85) = ( -0.1819065 0.1819065 0.4265938), wk = 0.0026247 k( 86) = ( -0.1880237 0.1880237 0.4204766), wk = 0.0026247 k( 87) = ( -0.1941409 0.1941409 0.4143595), wk = 0.0026247 k( 88) = ( -0.2002581 0.2002581 0.4082423), wk = 0.0026247 k( 89) = ( -0.2063753 0.2063753 0.4021251), wk = 0.0026247 k( 90) = ( -0.2124924 0.2124924 0.3960079), wk = 0.0026247 k( 91) = ( -0.2186096 0.2186096 0.3898907), wk = 0.0026247 k( 92) = ( -0.2247268 0.2247268 0.3837735), wk = 0.0026247 k( 93) = ( -0.2308440 0.2308440 0.3776564), wk = 0.0026247 k( 94) = ( -0.2369612 0.2369612 0.3715392), wk = 0.0026247 k( 95) = ( -0.2430783 0.2430783 0.3654220), wk = 0.0026247 k( 96) = ( -0.2491955 0.2491955 0.3593048), wk = 0.0026247 k( 97) = ( -0.2553127 0.2553127 0.3531876), wk = 0.0026247 k( 98) = ( -0.2614299 0.2614299 0.3470704), wk = 0.0026247 k( 99) = ( -0.2675471 0.2675471 0.3409533), wk = 0.0026247 k( 100) = ( -0.2736643 0.2736643 0.3348361), wk = 0.0026247 k( 101) = ( -0.2797814 0.2797814 0.3287189), wk = 0.0026247 k( 102) = ( -0.2858986 0.2858986 0.3226017), wk = 0.0026247 k( 103) = ( -0.2920158 0.2920158 0.3164845), wk = 0.0026247 k( 104) = ( -0.2981330 0.2981330 0.3103674), wk = 0.0026247 k( 105) = ( -0.3042502 0.3042502 0.3042502), wk = 0.0026247 k( 106) = ( -0.3042502 0.3042502 0.3042502), wk = 0.0026247 k( 107) = ( -0.2980410 0.2980410 0.2980410), wk = 0.0026247 k( 108) = ( -0.2918318 0.2918318 0.2918318), wk = 0.0026247 k( 109) = ( -0.2856226 0.2856226 0.2856226), wk = 0.0026247 k( 110) = ( -0.2794134 0.2794134 0.2794134), wk = 0.0026247 k( 111) = ( -0.2732042 0.2732042 0.2732042), wk = 0.0026247 k( 112) = ( -0.2669951 0.2669951 0.2669951), wk = 0.0026247 k( 113) = ( -0.2607859 0.2607859 0.2607859), wk = 0.0026247 k( 114) = ( -0.2545767 0.2545767 0.2545767), wk = 0.0026247 k( 115) = ( -0.2483675 0.2483675 0.2483675), wk = 0.0026247 k( 116) = ( -0.2421583 0.2421583 0.2421583), wk = 0.0026247 k( 117) = ( -0.2359491 0.2359491 0.2359491), wk = 0.0026247 k( 118) = ( -0.2297399 0.2297399 0.2297399), wk = 0.0026247 k( 119) = ( -0.2235307 0.2235307 0.2235307), wk = 0.0026247 k( 120) = ( -0.2173216 0.2173216 0.2173216), wk = 0.0026247 k( 121) = ( -0.2111124 0.2111124 0.2111124), wk = 0.0026247 k( 122) = ( -0.2049032 0.2049032 0.2049032), wk = 0.0026247 k( 123) = ( -0.1986940 0.1986940 0.1986940), wk = 0.0026247 k( 124) = ( -0.1924848 0.1924848 0.1924848), wk = 0.0026247 k( 125) = ( -0.1862756 0.1862756 0.1862756), wk = 0.0026247 k( 126) = ( -0.1800664 0.1800664 0.1800664), wk = 0.0026247 k( 127) = ( -0.1738572 0.1738572 0.1738572), wk = 0.0026247 k( 128) = ( -0.1676480 0.1676481 0.1676480), wk = 0.0026247 k( 129) = ( -0.1614389 0.1614389 0.1614389), wk = 0.0026247 k( 130) = ( -0.1552297 0.1552297 0.1552297), wk = 0.0026247 k( 131) = ( -0.1490205 0.1490205 0.1490205), wk = 0.0026247 k( 132) = ( -0.1428113 0.1428113 0.1428113), wk = 0.0026247 k( 133) = ( -0.1366021 0.1366021 0.1366021), wk = 0.0026247 k( 134) = ( -0.1303929 0.1303929 0.1303929), wk = 0.0026247 k( 135) = ( -0.1241837 0.1241837 0.1241837), wk = 0.0026247 k( 136) = ( -0.1179746 0.1179746 0.1179746), wk = 0.0026247 k( 137) = ( -0.1117654 0.1117654 0.1117654), wk = 0.0026247 k( 138) = ( -0.1055562 0.1055562 0.1055562), wk = 0.0026247 k( 139) = ( -0.0993470 0.0993470 0.0993470), wk = 0.0026247 k( 140) = ( -0.0931378 0.0931378 0.0931378), wk = 0.0026247 k( 141) = ( -0.0869286 0.0869286 0.0869286), wk = 0.0026247 k( 142) = ( -0.0807194 0.0807194 0.0807194), wk = 0.0026247 k( 143) = ( -0.0745103 0.0745103 0.0745102), wk = 0.0026247 k( 144) = ( -0.0683011 0.0683011 0.0683011), wk = 0.0026247 k( 145) = ( -0.0620919 0.0620919 0.0620919), wk = 0.0026247 k( 146) = ( -0.0558827 0.0558827 0.0558827), wk = 0.0026247 k( 147) = ( -0.0496735 0.0496735 0.0496735), wk = 0.0026247 k( 148) = ( -0.0434643 0.0434643 0.0434643), wk = 0.0026247 k( 149) = ( -0.0372551 0.0372551 0.0372551), wk = 0.0026247 k( 150) = ( -0.0310459 0.0310459 0.0310459), wk = 0.0026247 k( 151) = ( -0.0248368 0.0248368 0.0248367), wk = 0.0026247 k( 152) = ( -0.0186276 0.0186276 0.0186276), wk = 0.0026247 k( 153) = ( -0.0124184 0.0124184 0.0124184), wk = 0.0026247 k( 154) = ( -0.0062092 0.0062092 0.0062092), wk = 0.0026247 k( 155) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026247 k( 157) = ( 0.0131579 0.0131579 -0.0131579), wk = 0.0026247 k( 158) = ( 0.0263158 0.0263158 -0.0263158), wk = 0.0026247 k( 159) = ( 0.0394737 0.0394737 -0.0394737), wk = 0.0026247 k( 160) = ( 0.0526316 0.0526316 -0.0526316), wk = 0.0026247 k( 161) = ( 0.0657895 0.0657895 -0.0657895), wk = 0.0026247 k( 162) = ( 0.0789474 0.0789474 -0.0789474), wk = 0.0026247 k( 163) = ( 0.0921053 0.0921053 -0.0921053), wk = 0.0026247 k( 164) = ( 0.1052632 0.1052632 -0.1052632), wk = 0.0026247 k( 165) = ( 0.1184210 0.1184211 -0.1184210), wk = 0.0026247 k( 166) = ( 0.1315790 0.1315790 -0.1315789), wk = 0.0026247 k( 167) = ( 0.1447368 0.1447368 -0.1447368), wk = 0.0026247 k( 168) = ( 0.1578947 0.1578947 -0.1578947), wk = 0.0026247 k( 169) = ( 0.1710526 0.1710526 -0.1710526), wk = 0.0026247 k( 170) = ( 0.1842105 0.1842105 -0.1842105), wk = 0.0026247 k( 171) = ( 0.1973684 0.1973684 -0.1973684), wk = 0.0026247 k( 172) = ( 0.2105263 0.2105263 -0.2105263), wk = 0.0026247 k( 173) = ( 0.2236842 0.2236842 -0.2236842), wk = 0.0026247 k( 174) = ( 0.2368421 0.2368421 -0.2368421), wk = 0.0026247 k( 175) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0026247 k( 176) = ( 0.2631579 0.2631579 -0.2631579), wk = 0.0026247 k( 177) = ( 0.2763158 0.2763158 -0.2763158), wk = 0.0026247 k( 178) = ( 0.2894737 0.2894737 -0.2894737), wk = 0.0026247 k( 179) = ( 0.3026316 0.3026316 -0.3026316), wk = 0.0026247 k( 180) = ( 0.3157895 0.3157895 -0.3157895), wk = 0.0026247 k( 181) = ( 0.3289474 0.3289474 -0.3289474), wk = 0.0026247 k( 182) = ( 0.3421053 0.3421053 -0.3421053), wk = 0.0026247 k( 183) = ( 0.3552632 0.3552632 -0.3552632), wk = 0.0026247 k( 184) = ( 0.3684211 0.3684211 -0.3684210), wk = 0.0026247 k( 185) = ( 0.3815789 0.3815790 -0.3815789), wk = 0.0026247 k( 186) = ( 0.3947368 0.3947368 -0.3947368), wk = 0.0026247 k( 187) = ( 0.4078947 0.4078947 -0.4078947), wk = 0.0026247 k( 188) = ( 0.4210526 0.4210526 -0.4210526), wk = 0.0026247 k( 189) = ( 0.4342105 0.4342105 -0.4342105), wk = 0.0026247 k( 190) = ( 0.4473684 0.4473684 -0.4473684), wk = 0.0026247 k( 191) = ( 0.4605263 0.4605263 -0.4605263), wk = 0.0026247 k( 192) = ( 0.4736842 0.4736842 -0.4736842), wk = 0.0026247 k( 193) = ( 0.4868421 0.4868421 -0.4868421), wk = 0.0026247 k( 194) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 195) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 196) = ( 0.4938828 0.5061172 -0.4938828), wk = 0.0026247 k( 197) = ( 0.4877656 0.5122344 -0.4877656), wk = 0.0026247 k( 198) = ( 0.4816485 0.5183515 -0.4816485), wk = 0.0026247 k( 199) = ( 0.4755313 0.5244687 -0.4755313), wk = 0.0026247 k( 200) = ( 0.4694141 0.5305859 -0.4694141), wk = 0.0026247 k( 201) = ( 0.4632969 0.5367031 -0.4632969), wk = 0.0026247 k( 202) = ( 0.4571797 0.5428203 -0.4571797), wk = 0.0026247 k( 203) = ( 0.4510625 0.5489375 -0.4510625), wk = 0.0026247 k( 204) = ( 0.4449454 0.5550546 -0.4449454), wk = 0.0026247 k( 205) = ( 0.4388282 0.5611718 -0.4388282), wk = 0.0026247 k( 206) = ( 0.4327110 0.5672890 -0.4327110), wk = 0.0026247 k( 207) = ( 0.4265938 0.5734062 -0.4265938), wk = 0.0026247 k( 208) = ( 0.4204766 0.5795234 -0.4204766), wk = 0.0026247 k( 209) = ( 0.4143595 0.5856406 -0.4143594), wk = 0.0026247 k( 210) = ( 0.4082423 0.5917577 -0.4082423), wk = 0.0026247 k( 211) = ( 0.4021251 0.5978749 -0.4021251), wk = 0.0026247 k( 212) = ( 0.3960079 0.6039921 -0.3960079), wk = 0.0026247 k( 213) = ( 0.3898907 0.6101093 -0.3898907), wk = 0.0026247 k( 214) = ( 0.3837735 0.6162265 -0.3837735), wk = 0.0026247 k( 215) = ( 0.3776564 0.6223436 -0.3776564), wk = 0.0026247 k( 216) = ( 0.3715392 0.6284608 -0.3715392), wk = 0.0026247 k( 217) = ( 0.3654220 0.6345780 -0.3654220), wk = 0.0026247 k( 218) = ( 0.3593048 0.6406952 -0.3593048), wk = 0.0026247 k( 219) = ( 0.3531876 0.6468124 -0.3531876), wk = 0.0026247 k( 220) = ( 0.3470704 0.6529295 -0.3470704), wk = 0.0026247 k( 221) = ( 0.3409533 0.6590467 -0.3409533), wk = 0.0026247 k( 222) = ( 0.3348361 0.6651639 -0.3348361), wk = 0.0026247 k( 223) = ( 0.3287189 0.6712811 -0.3287189), wk = 0.0026247 k( 224) = ( 0.3226017 0.6773983 -0.3226017), wk = 0.0026247 k( 225) = ( 0.3164845 0.6835155 -0.3164845), wk = 0.0026247 k( 226) = ( 0.3103674 0.6896326 -0.3103674), wk = 0.0026247 k( 227) = ( 0.3042502 0.6957498 -0.3042502), wk = 0.0026247 k( 228) = ( 0.3042502 0.6957498 -0.3042502), wk = 0.0026247 k( 229) = ( 0.2897621 0.6864284 -0.2897621), wk = 0.0026247 k( 230) = ( 0.2752740 0.6771070 -0.2752740), wk = 0.0026247 k( 231) = ( 0.2607859 0.6677856 -0.2607859), wk = 0.0026247 k( 232) = ( 0.2462978 0.6584642 -0.2462978), wk = 0.0026247 k( 233) = ( 0.2318097 0.6491427 -0.2318097), wk = 0.0026247 k( 234) = ( 0.2173216 0.6398213 -0.2173216), wk = 0.0026247 k( 235) = ( 0.2028334 0.6304999 -0.2028334), wk = 0.0026247 k( 236) = ( 0.1883453 0.6211785 -0.1883454), wk = 0.0026247 k( 237) = ( 0.1738572 0.6118570 -0.1738572), wk = 0.0026247 k( 238) = ( 0.1593691 0.6025356 -0.1593691), wk = 0.0026247 k( 239) = ( 0.1448810 0.5932142 -0.1448810), wk = 0.0026247 k( 240) = ( 0.1303929 0.5838928 -0.1303929), wk = 0.0026247 k( 241) = ( 0.1159048 0.5745714 -0.1159048), wk = 0.0026247 k( 242) = ( 0.1014167 0.5652499 -0.1014167), wk = 0.0026247 k( 243) = ( 0.0869286 0.5559285 -0.0869286), wk = 0.0026247 k( 244) = ( 0.0724405 0.5466071 -0.0724405), wk = 0.0026247 k( 245) = ( 0.0579524 0.5372857 -0.0579524), wk = 0.0026247 k( 246) = ( 0.0434643 0.5279643 -0.0434643), wk = 0.0026247 k( 247) = ( 0.0289762 0.5186428 -0.0289762), wk = 0.0026247 k( 248) = ( 0.0144881 0.5093214 -0.0144881), wk = 0.0026247 k( 249) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 250) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026247 k( 251) = ( 0.0060976 0.4939024 0.0060976), wk = 0.0026247 k( 252) = ( 0.0121951 0.4878049 0.0121951), wk = 0.0026247 k( 253) = ( 0.0182927 0.4817073 0.0182927), wk = 0.0026247 k( 254) = ( 0.0243902 0.4756098 0.0243902), wk = 0.0026247 k( 255) = ( 0.0304878 0.4695122 0.0304878), wk = 0.0026247 k( 256) = ( 0.0365854 0.4634146 0.0365854), wk = 0.0026247 k( 257) = ( 0.0426829 0.4573171 0.0426829), wk = 0.0026247 k( 258) = ( 0.0487805 0.4512195 0.0487805), wk = 0.0026247 k( 259) = ( 0.0548780 0.4451220 0.0548780), wk = 0.0026247 k( 260) = ( 0.0609756 0.4390244 0.0609756), wk = 0.0026247 k( 261) = ( 0.0670732 0.4329268 0.0670732), wk = 0.0026247 k( 262) = ( 0.0731707 0.4268293 0.0731707), wk = 0.0026247 k( 263) = ( 0.0792683 0.4207317 0.0792683), wk = 0.0026247 k( 264) = ( 0.0853658 0.4146342 0.0853658), wk = 0.0026247 k( 265) = ( 0.0914634 0.4085366 0.0914634), wk = 0.0026247 k( 266) = ( 0.0975610 0.4024390 0.0975610), wk = 0.0026247 k( 267) = ( 0.1036585 0.3963415 0.1036585), wk = 0.0026247 k( 268) = ( 0.1097561 0.3902439 0.1097561), wk = 0.0026247 k( 269) = ( 0.1158537 0.3841463 0.1158537), wk = 0.0026247 k( 270) = ( 0.1219512 0.3780488 0.1219512), wk = 0.0026247 k( 271) = ( 0.1280488 0.3719512 0.1280488), wk = 0.0026247 k( 272) = ( 0.1341463 0.3658537 0.1341463), wk = 0.0026247 k( 273) = ( 0.1402439 0.3597561 0.1402439), wk = 0.0026247 k( 274) = ( 0.1463415 0.3536585 0.1463415), wk = 0.0026247 k( 275) = ( 0.1524390 0.3475610 0.1524390), wk = 0.0026247 k( 276) = ( 0.1585366 0.3414634 0.1585366), wk = 0.0026247 k( 277) = ( 0.1646342 0.3353659 0.1646341), wk = 0.0026247 k( 278) = ( 0.1707317 0.3292683 0.1707317), wk = 0.0026247 k( 279) = ( 0.1768293 0.3231707 0.1768293), wk = 0.0026247 k( 280) = ( 0.1829268 0.3170732 0.1829268), wk = 0.0026247 k( 281) = ( 0.1890244 0.3109756 0.1890244), wk = 0.0026247 k( 282) = ( 0.1951219 0.3048781 0.1951219), wk = 0.0026247 k( 283) = ( 0.2012195 0.2987805 0.2012195), wk = 0.0026247 k( 284) = ( 0.2073171 0.2926829 0.2073171), wk = 0.0026247 k( 285) = ( 0.2134146 0.2865854 0.2134146), wk = 0.0026247 k( 286) = ( 0.2195122 0.2804878 0.2195122), wk = 0.0026247 k( 287) = ( 0.2256098 0.2743902 0.2256098), wk = 0.0026247 k( 288) = ( 0.2317073 0.2682927 0.2317073), wk = 0.0026247 k( 289) = ( 0.2378049 0.2621951 0.2378049), wk = 0.0026247 k( 290) = ( 0.2439024 0.2560976 0.2439024), wk = 0.0026247 k( 291) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 292) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 k( 293) = ( 0.2608696 0.2608696 0.2344130), wk = 0.0026247 k( 294) = ( 0.2717391 0.2717391 0.2188261), wk = 0.0026247 k( 295) = ( 0.2826087 0.2826087 0.2032391), wk = 0.0026247 k( 296) = ( 0.2934783 0.2934783 0.1876521), wk = 0.0026247 k( 297) = ( 0.3043478 0.3043478 0.1720651), wk = 0.0026247 k( 298) = ( 0.3152174 0.3152174 0.1564782), wk = 0.0026247 k( 299) = ( 0.3260870 0.3260870 0.1408912), wk = 0.0026247 k( 300) = ( 0.3369565 0.3369565 0.1253042), wk = 0.0026247 k( 301) = ( 0.3478261 0.3478261 0.1097173), wk = 0.0026247 k( 302) = ( 0.3586956 0.3586957 0.0941303), wk = 0.0026247 k( 303) = ( 0.3695652 0.3695652 0.0785433), wk = 0.0026247 k( 304) = ( 0.3804348 0.3804348 0.0629563), wk = 0.0026247 k( 305) = ( 0.3913044 0.3913044 0.0473694), wk = 0.0026247 k( 306) = ( 0.4021739 0.4021739 0.0317824), wk = 0.0026247 k( 307) = ( 0.4130435 0.4130435 0.0161954), wk = 0.0026247 k( 308) = ( 0.4239130 0.4239130 0.0006085), wk = 0.0026247 k( 309) = ( 0.4347826 0.4347826 -0.0149785), wk = 0.0026247 k( 310) = ( 0.4456522 0.4456522 -0.0305655), wk = 0.0026247 k( 311) = ( 0.4565217 0.4565217 -0.0461525), wk = 0.0026247 k( 312) = ( 0.4673913 0.4673913 -0.0617394), wk = 0.0026247 k( 313) = ( 0.4782609 0.4782609 -0.0773264), wk = 0.0026247 k( 314) = ( 0.4891304 0.4891304 -0.0929134), wk = 0.0026247 k( 315) = ( 0.5000000 0.5000000 -0.1085004), wk = 0.0026247 k( 316) = ( 0.5000000 0.5000000 -0.1085004), wk = 0.0026247 k( 317) = ( 0.5000000 0.5000000 -0.1172003), wk = 0.0026247 k( 318) = ( 0.5000000 0.5000000 -0.1259003), wk = 0.0026247 k( 319) = ( 0.5000000 0.5000000 -0.1346003), wk = 0.0026247 k( 320) = ( 0.5000000 0.5000000 -0.1433003), wk = 0.0026247 k( 321) = ( 0.5000000 0.5000000 -0.1520003), wk = 0.0026247 k( 322) = ( 0.5000000 0.5000000 -0.1607003), wk = 0.0026247 k( 323) = ( 0.5000000 0.5000000 -0.1694003), wk = 0.0026247 k( 324) = ( 0.5000000 0.5000000 -0.1781003), wk = 0.0026247 k( 325) = ( 0.5000000 0.5000000 -0.1868003), wk = 0.0026247 k( 326) = ( 0.5000000 0.5000000 -0.1955003), wk = 0.0026247 k( 327) = ( 0.5000000 0.5000000 -0.2042003), wk = 0.0026247 k( 328) = ( 0.5000000 0.5000000 -0.2129003), wk = 0.0026247 k( 329) = ( 0.5000000 0.5000000 -0.2216003), wk = 0.0026247 k( 330) = ( 0.5000000 0.5000000 -0.2303002), wk = 0.0026247 k( 331) = ( 0.5000000 0.5000000 -0.2390002), wk = 0.0026247 k( 332) = ( 0.5000000 0.5000000 -0.2477002), wk = 0.0026247 k( 333) = ( 0.5000000 0.5000000 -0.2564002), wk = 0.0026247 k( 334) = ( 0.5000000 0.5000000 -0.2651002), wk = 0.0026247 k( 335) = ( 0.5000000 0.5000000 -0.2738002), wk = 0.0026247 k( 336) = ( 0.5000000 0.5000000 -0.2825002), wk = 0.0026247 k( 337) = ( 0.5000000 0.5000000 -0.2912002), wk = 0.0026247 k( 338) = ( 0.5000000 0.5000000 -0.2999002), wk = 0.0026247 k( 339) = ( 0.5000000 0.5000000 -0.3086002), wk = 0.0026247 k( 340) = ( 0.5000000 0.5000000 -0.3173002), wk = 0.0026247 k( 341) = ( 0.5000000 0.5000000 -0.3260002), wk = 0.0026247 k( 342) = ( 0.5000000 0.5000000 -0.3347002), wk = 0.0026247 k( 343) = ( 0.5000000 0.5000000 -0.3434001), wk = 0.0026247 k( 344) = ( 0.5000000 0.5000000 -0.3521001), wk = 0.0026247 k( 345) = ( 0.5000000 0.5000000 -0.3608001), wk = 0.0026247 k( 346) = ( 0.5000000 0.5000000 -0.3695001), wk = 0.0026247 k( 347) = ( 0.5000000 0.5000000 -0.3782001), wk = 0.0026247 k( 348) = ( 0.5000000 0.5000000 -0.3869001), wk = 0.0026247 k( 349) = ( 0.5000000 0.5000000 -0.3956001), wk = 0.0026247 k( 350) = ( 0.5000000 0.5000000 -0.4043001), wk = 0.0026247 k( 351) = ( 0.5000000 0.5000000 -0.4130001), wk = 0.0026247 k( 352) = ( 0.5000000 0.5000000 -0.4217001), wk = 0.0026247 k( 353) = ( 0.5000000 0.5000000 -0.4304001), wk = 0.0026247 k( 354) = ( 0.5000000 0.5000000 -0.4391001), wk = 0.0026247 k( 355) = ( 0.5000000 0.5000000 -0.4478001), wk = 0.0026247 k( 356) = ( 0.5000000 0.5000000 -0.4565000), wk = 0.0026247 k( 357) = ( 0.5000000 0.5000000 -0.4652000), wk = 0.0026247 k( 358) = ( 0.5000000 0.5000000 -0.4739000), wk = 0.0026247 k( 359) = ( 0.5000000 0.5000000 -0.4826000), wk = 0.0026247 k( 360) = ( 0.5000000 0.5000000 -0.4913000), wk = 0.0026247 k( 361) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0026247 k( 362) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0026247 k( 363) = ( 0.0131579 0.0131579 0.4868421), wk = 0.0026247 k( 364) = ( 0.0263158 0.0263158 0.4736842), wk = 0.0026247 k( 365) = ( 0.0394737 0.0394737 0.4605263), wk = 0.0026247 k( 366) = ( 0.0526316 0.0526316 0.4473684), wk = 0.0026247 k( 367) = ( 0.0657895 0.0657895 0.4342105), wk = 0.0026247 k( 368) = ( 0.0789474 0.0789474 0.4210526), wk = 0.0026247 k( 369) = ( 0.0921053 0.0921053 0.4078947), wk = 0.0026247 k( 370) = ( 0.1052632 0.1052632 0.3947368), wk = 0.0026247 k( 371) = ( 0.1184210 0.1184211 0.3815789), wk = 0.0026247 k( 372) = ( 0.1315790 0.1315790 0.3684211), wk = 0.0026247 k( 373) = ( 0.1447368 0.1447368 0.3552632), wk = 0.0026247 k( 374) = ( 0.1578947 0.1578947 0.3421053), wk = 0.0026247 k( 375) = ( 0.1710526 0.1710526 0.3289474), wk = 0.0026247 k( 376) = ( 0.1842105 0.1842105 0.3157895), wk = 0.0026247 k( 377) = ( 0.1973684 0.1973684 0.3026316), wk = 0.0026247 k( 378) = ( 0.2105263 0.2105263 0.2894737), wk = 0.0026247 k( 379) = ( 0.2236842 0.2236842 0.2763158), wk = 0.0026247 k( 380) = ( 0.2368421 0.2368421 0.2631579), wk = 0.0026247 k( 381) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026247 Dense grid: 118411 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 16533 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 126, 44) NL pseudopotentials 0.10 Mb ( 63, 102) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.03 Mb ( 3290) G-vector shells 0.01 Mb ( 1494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 126, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) The potential is recalculated from file : ./Cd2Hg.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.3 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 6.1 secs Computing kpt #: 5 total cpu time spent up to now is 6.6 secs Computing kpt #: 6 total cpu time spent up to now is 7.1 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.3 secs Computing kpt #: 10 total cpu time spent up to now is 8.8 secs Computing kpt #: 11 total cpu time spent up to now is 9.3 secs Computing kpt #: 12 total cpu time spent up to now is 9.7 secs Computing kpt #: 13 total cpu time spent up to now is 10.1 secs Computing kpt #: 14 total cpu time spent up to now is 10.6 secs Computing kpt #: 15 total cpu time spent up to now is 11.0 secs Computing kpt #: 16 total cpu time spent up to now is 11.4 secs Computing kpt #: 17 total cpu time spent up to now is 11.8 secs Computing kpt #: 18 total cpu time spent up to now is 12.2 secs Computing kpt #: 19 total cpu time spent up to now is 12.6 secs Computing kpt #: 20 total cpu time spent up to now is 13.0 secs Computing kpt #: 21 total cpu time spent up to now is 13.4 secs Computing kpt #: 22 total cpu time spent up to now is 13.8 secs Computing kpt #: 23 total cpu time spent up to now is 14.3 secs Computing kpt #: 24 total cpu time spent up to now is 14.7 secs Computing kpt #: 25 total cpu time spent up to now is 15.1 secs Computing kpt #: 26 total cpu time spent up to now is 15.5 secs Computing kpt #: 27 total cpu time spent up to now is 15.9 secs Computing kpt #: 28 total cpu time spent up to now is 16.3 secs Computing kpt #: 29 total cpu time spent up to now is 16.7 secs Computing kpt #: 30 total cpu time spent up to now is 17.2 secs Computing kpt #: 31 total cpu time spent up to now is 17.7 secs Computing kpt #: 32 total cpu time spent up to now is 18.3 secs Computing kpt #: 33 total cpu time spent up to now is 18.9 secs Computing kpt #: 34 total cpu time spent up to now is 19.5 secs Computing kpt #: 35 total cpu time spent up to now is 20.1 secs Computing kpt #: 36 total cpu time spent up to now is 20.7 secs Computing kpt #: 37 total cpu time spent up to now is 21.2 secs Computing kpt #: 38 total cpu time spent up to now is 21.7 secs Computing kpt #: 39 total cpu time spent up to now is 22.3 secs Computing kpt #: 40 total cpu time spent up to now is 22.8 secs Computing kpt #: 41 total cpu time spent up to now is 23.3 secs Computing kpt #: 42 total cpu time spent up to now is 23.9 secs Computing kpt #: 43 total cpu time spent up to now is 24.4 secs Computing kpt #: 44 total cpu time spent up to now is 25.0 secs Computing kpt #: 45 total cpu time spent up to now is 25.7 secs Computing kpt #: 46 total cpu time spent up to now is 26.2 secs Computing kpt #: 47 total cpu time spent up to now is 26.8 secs Computing kpt #: 48 total cpu time spent up to now is 27.4 secs Computing kpt #: 49 total cpu time spent up to now is 28.0 secs Computing kpt #: 50 total cpu time spent up to now is 28.7 secs Computing kpt #: 51 total cpu time spent up to now is 29.3 secs Computing kpt #: 52 total cpu time spent up to now is 29.9 secs Computing kpt #: 53 total cpu time spent up to now is 30.5 secs Computing kpt #: 54 total cpu time spent up to now is 31.2 secs Computing kpt #: 55 total cpu time spent up to now is 31.8 secs Computing kpt #: 56 total cpu time spent up to now is 32.5 secs Computing kpt #: 57 total cpu time spent up to now is 33.2 secs Computing kpt #: 58 total cpu time spent up to now is 34.3 secs Computing kpt #: 59 total cpu time spent up to now is 35.3 secs Computing kpt #: 60 total cpu time spent up to now is 36.0 secs Computing kpt #: 61 total cpu time spent up to now is 36.7 secs Computing kpt #: 62 total cpu time spent up to now is 37.4 secs Computing kpt #: 63 total cpu time spent up to now is 38.1 secs Computing kpt #: 64 total cpu time spent up to now is 38.8 secs Computing kpt #: 65 total cpu time spent up to now is 39.5 secs Computing kpt #: 66 total cpu time spent up to now is 40.4 secs Computing kpt #: 67 total cpu time spent up to now is 41.6 secs Computing kpt #: 68 total cpu time spent up to now is 42.7 secs Computing kpt #: 69 total cpu time spent up to now is 43.7 secs Computing kpt #: 70 total cpu time spent up to now is 44.8 secs Computing kpt #: 71 total cpu time spent up to now is 45.8 secs Computing kpt #: 72 total cpu time spent up to now is 46.8 secs Computing kpt #: 73 total cpu time spent up to now is 47.8 secs Computing kpt #: 74 total cpu time spent up to now is 48.8 secs Computing kpt #: 75 total cpu time spent up to now is 49.7 secs Computing kpt #: 76 total cpu time spent up to now is 50.5 secs Computing kpt #: 77 total cpu time spent up to now is 51.4 secs Computing kpt #: 78 total cpu time spent up to now is 52.1 secs Computing kpt #: 79 total cpu time spent up to now is 52.7 secs Computing kpt #: 80 total cpu time spent up to now is 53.4 secs Computing kpt #: 81 total cpu time spent up to now is 54.1 secs Computing kpt #: 82 total cpu time spent up to now is 54.8 secs Computing kpt #: 83 total cpu time spent up to now is 55.5 secs Computing kpt #: 84 total cpu time spent up to now is 56.1 secs Computing kpt #: 85 total cpu time spent up to now is 56.7 secs Computing kpt #: 86 total cpu time spent up to now is 57.4 secs Computing kpt #: 87 total cpu time spent up to now is 58.1 secs Computing kpt #: 88 total cpu time spent up to now is 58.7 secs Computing kpt #: 89 total cpu time spent up to now is 59.3 secs Computing kpt #: 90 total cpu time spent up to now is 59.9 secs Computing kpt #: 91 total cpu time spent up to now is 60.5 secs Computing kpt #: 92 total cpu time spent up to now is 61.1 secs Computing kpt #: 93 total cpu time spent up to now is 61.6 secs Computing kpt #: 94 total cpu time spent up to now is 62.2 secs Computing kpt #: 95 total cpu time spent up to now is 62.8 secs Computing kpt #: 96 total cpu time spent up to now is 63.4 secs Computing kpt #: 97 total cpu time spent up to now is 64.0 secs Computing kpt #: 98 total cpu time spent up to now is 64.6 secs Computing kpt #: 99 total cpu time spent up to now is 65.2 secs Computing kpt #: 100 total cpu time spent up to now is 65.7 secs Computing kpt #: 101 total cpu time spent up to now is 66.3 secs Computing kpt #: 102 total cpu time spent up to now is 66.8 secs Computing kpt #: 103 total cpu time spent up to now is 67.3 secs Computing kpt #: 104 total cpu time spent up to now is 67.9 secs Computing kpt #: 105 total cpu time spent up to now is 68.4 secs Computing kpt #: 106 total cpu time spent up to now is 68.8 secs Computing kpt #: 107 total cpu time spent up to now is 69.3 secs Computing kpt #: 108 total cpu time spent up to now is 69.8 secs Computing kpt #: 109 total cpu time spent up to now is 70.3 secs Computing kpt #: 110 total cpu time spent up to now is 70.8 secs Computing kpt #: 111 total cpu time spent up to now is 71.3 secs Computing kpt #: 112 total cpu time spent up to now is 71.9 secs Computing kpt #: 113 total cpu time spent up to now is 72.4 secs Computing kpt #: 114 total cpu time spent up to now is 72.9 secs Computing kpt #: 115 total cpu time spent up to now is 73.5 secs Computing kpt #: 116 total cpu time spent up to now is 74.1 secs Computing kpt #: 117 total cpu time spent up to now is 75.0 secs Computing kpt #: 118 total cpu time spent up to now is 76.0 secs Computing kpt #: 119 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 77.3 secs Computing kpt #: 120 total cpu time spent up to now is 78.1 secs Computing kpt #: 121 total cpu time spent up to now is 78.8 secs Computing kpt #: 122 total cpu time spent up to now is 79.5 secs Computing kpt #: 123 total cpu time spent up to now is 80.1 secs Computing kpt #: 124 total cpu time spent up to now is 80.7 secs Computing kpt #: 125 total cpu time spent up to now is 81.3 secs Computing kpt #: 126 total cpu time spent up to now is 81.8 secs Computing kpt #: 127 total cpu time spent up to now is 82.4 secs Computing kpt #: 128 total cpu time spent up to now is 82.9 secs Computing kpt #: 129 total cpu time spent up to now is 83.4 secs Computing kpt #: 130 total cpu time spent up to now is 83.9 secs Computing kpt #: 131 total cpu time spent up to now is 84.4 secs Computing kpt #: 132 total cpu time spent up to now is 84.9 secs Computing kpt #: 133 total cpu time spent up to now is 85.4 secs Computing kpt #: 134 total cpu time spent up to now is 85.9 secs Computing kpt #: 135 total cpu time spent up to now is 86.4 secs Computing kpt #: 136 total cpu time spent up to now is 87.0 secs Computing kpt #: 137 total cpu time spent up to now is 87.5 secs Computing kpt #: 138 total cpu time spent up to now is 88.0 secs Computing kpt #: 139 total cpu time spent up to now is 88.5 secs Computing kpt #: 140 total cpu time spent up to now is 89.0 secs Computing kpt #: 141 total cpu time spent up to now is 89.5 secs Computing kpt #: 142 total cpu time spent up to now is 90.0 secs Computing kpt #: 143 total cpu time spent up to now is 90.5 secs Computing kpt #: 144 total cpu time spent up to now is 91.0 secs Computing kpt #: 145 total cpu time spent up to now is 91.5 secs Computing kpt #: 146 total cpu time spent up to now is 92.0 secs Computing kpt #: 147 total cpu time spent up to now is 92.5 secs Computing kpt #: 148 total cpu time spent up to now is 93.0 secs Computing kpt #: 149 total cpu time spent up to now is 93.6 secs Computing kpt #: 150 total cpu time spent up to now is 94.2 secs Computing kpt #: 151 total cpu time spent up to now is 94.7 secs Computing kpt #: 152 total cpu time spent up to now is 95.3 secs Computing kpt #: 153 total cpu time spent up to now is 95.9 secs Computing kpt #: 154 total cpu time spent up to now is 96.6 secs Computing kpt #: 155 total cpu time spent up to now is 97.3 secs Computing kpt #: 156 total cpu time spent up to now is 97.9 secs Computing kpt #: 157 total cpu time spent up to now is 98.6 secs Computing kpt #: 158 total cpu time spent up to now is 99.2 secs Computing kpt #: 159 total cpu time spent up to now is 99.8 secs Computing kpt #: 160 total cpu time spent up to now is 100.4 secs Computing kpt #: 161 total cpu time spent up to now is 100.9 secs Computing kpt #: 162 total cpu time spent up to now is 101.5 secs Computing kpt #: 163 total cpu time spent up to now is 102.0 secs Computing kpt #: 164 total cpu time spent up to now is 102.6 secs Computing kpt #: 165 total cpu time spent up to now is 103.1 secs Computing kpt #: 166 total cpu time spent up to now is 103.6 secs Computing kpt #: 167 total cpu time spent up to now is 104.1 secs Computing kpt #: 168 total cpu time spent up to now is 104.6 secs Computing kpt #: 169 total cpu time spent up to now is 105.1 secs Computing kpt #: 170 total cpu time spent up to now is 105.6 secs Computing kpt #: 171 total cpu time spent up to now is 106.1 secs Computing kpt #: 172 total cpu time spent up to now is 106.6 secs Computing kpt #: 173 total cpu time spent up to now is 107.1 secs Computing kpt #: 174 total cpu time spent up to now is 107.6 secs Computing kpt #: 175 total cpu time spent up to now is 108.1 secs Computing kpt #: 176 total cpu time spent up to now is 108.7 secs Computing kpt #: 177 total cpu time spent up to now is 109.4 secs Computing kpt #: 178 total cpu time spent up to now is 110.1 secs Computing kpt #: 179 total cpu time spent up to now is 110.7 secs Computing kpt #: 180 total cpu time spent up to now is 111.4 secs Computing kpt #: 181 total cpu time spent up to now is 111.9 secs Computing kpt #: 182 total cpu time spent up to now is 112.5 secs Computing kpt #: 183 total cpu time spent up to now is 113.0 secs Computing kpt #: 184 total cpu time spent up to now is 113.6 secs Computing kpt #: 185 total cpu time spent up to now is 114.1 secs Computing kpt #: 186 total cpu time spent up to now is 114.7 secs Computing kpt #: 187 total cpu time spent up to now is 115.2 secs Computing kpt #: 188 total cpu time spent up to now is 115.8 secs Computing kpt #: 189 total cpu time spent up to now is 116.3 secs Computing kpt #: 190 total cpu time spent up to now is 116.9 secs Computing kpt #: 191 total cpu time spent up to now is 117.4 secs Computing kpt #: 192 total cpu time spent up to now is 117.9 secs Computing kpt #: 193 total cpu time spent up to now is 118.5 secs Computing kpt #: 194 total cpu time spent up to now is 119.0 secs Computing kpt #: 195 total cpu time spent up to now is 119.6 secs Computing kpt #: 196 total cpu time spent up to now is 120.1 secs Computing kpt #: 197 total cpu time spent up to now is 120.7 secs Computing kpt #: 198 total cpu time spent up to now is 121.2 secs Computing kpt #: 199 total cpu time spent up to now is 121.8 secs Computing kpt #: 200 total cpu time spent up to now is 122.4 secs Computing kpt #: 201 total cpu time spent up to now is 122.9 secs Computing kpt #: 202 total cpu time spent up to now is 123.5 secs Computing kpt #: 203 total cpu time spent up to now is 124.1 secs Computing kpt #: 204 total cpu time spent up to now is 124.8 secs Computing kpt #: 205 total cpu time spent up to now is 125.4 secs Computing kpt #: 206 total cpu time spent up to now is 126.0 secs Computing kpt #: 207 total cpu time spent up to now is 126.7 secs Computing kpt #: 208 total cpu time spent up to now is 127.4 secs Computing kpt #: 209 total cpu time spent up to now is 128.1 secs Computing kpt #: 210 total cpu time spent up to now is 128.8 secs Computing kpt #: 211 total cpu time spent up to now is 129.7 secs Computing kpt #: 212 total cpu time spent up to now is 130.4 secs Computing kpt #: 213 total cpu time spent up to now is 130.9 secs Computing kpt #: 214 total cpu time spent up to now is 131.5 secs Computing kpt #: 215 total cpu time spent up to now is 132.0 secs Computing kpt #: 216 total cpu time spent up to now is 132.5 secs Computing kpt #: 217 total cpu time spent up to now is 133.0 secs Computing kpt #: 218 total cpu time spent up to now is 133.5 secs Computing kpt #: 219 total cpu time spent up to now is 134.0 secs Computing kpt #: 220 total cpu time spent up to now is 134.5 secs Computing kpt #: 221 total cpu time spent up to now is 135.0 secs Computing kpt #: 222 total cpu time spent up to now is 135.5 secs Computing kpt #: 223 total cpu time spent up to now is 136.0 secs Computing kpt #: 224 total cpu time spent up to now is 136.5 secs Computing kpt #: 225 total cpu time spent up to now is 137.0 secs Computing kpt #: 226 total cpu time spent up to now is 137.5 secs Computing kpt #: 227 total cpu time spent up to now is 138.0 secs Computing kpt #: 228 total cpu time spent up to now is 138.6 secs Computing kpt #: 229 total cpu time spent up to now is 139.1 secs Computing kpt #: 230 total cpu time spent up to now is 139.6 secs Computing kpt #: 231 total cpu time spent up to now is 140.1 secs Computing kpt #: 232 total cpu time spent up to now is 140.6 secs Computing kpt #: 233 total cpu time spent up to now is 141.1 secs Computing kpt #: 234 total cpu time spent up to now is 141.6 secs Computing kpt #: 235 total cpu time spent up to now is 142.2 secs Computing kpt #: 236 total cpu time spent up to now is 142.8 secs Computing kpt #: 237 total cpu time spent up to now is 143.3 secs Computing kpt #: 238 total cpu time spent up to now is 143.9 secs Computing kpt #: 239 total cpu time spent up to now is 144.5 secs Computing kpt #: 240 total cpu time spent up to now is 145.1 secs Computing kpt #: 241 total cpu time spent up to now is 145.7 secs Computing kpt #: 242 total cpu time spent up to now is 146.3 secs Computing kpt #: 243 total cpu time spent up to now is 146.9 secs Computing kpt #: 244 total cpu time spent up to now is 147.5 secs Computing kpt #: 245 total cpu time spent up to now is 148.0 secs Computing kpt #: 246 total cpu time spent up to now is 148.6 secs Computing kpt #: 247 total cpu time spent up to now is 149.2 secs Computing kpt #: 248 total cpu time spent up to now is 149.9 secs Computing kpt #: 249 total cpu time spent up to now is 150.6 secs Computing kpt #: 250 total cpu time spent up to now is 151.3 secs Computing kpt #: 251 total cpu time spent up to now is 152.1 secs Computing kpt #: 252 total cpu time spent up to now is 152.7 secs Computing kpt #: 253 total cpu time spent up to now is 153.5 secs Computing kpt #: 254 total cpu time spent up to now is 154.2 secs Computing kpt #: 255 total cpu time spent up to now is 155.0 secs Computing kpt #: 256 total cpu time spent up to now is 155.8 secs Computing kpt #: 257 total cpu time spent up to now is 156.6 secs Computing kpt #: 258 total cpu time spent up to now is 157.2 secs Computing kpt #: 259 total cpu time spent up to now is 157.7 secs Computing kpt #: 260 total cpu time spent up to now is 158.3 secs Computing kpt #: 261 total cpu time spent up to now is 158.8 secs Computing kpt #: 262 total cpu time spent up to now is 159.3 secs Computing kpt #: 263 total cpu time spent up to now is 159.8 secs Computing kpt #: 264 total cpu time spent up to now is 160.3 secs Computing kpt #: 265 total cpu time spent up to now is 160.9 secs Computing kpt #: 266 total cpu time spent up to now is 161.4 secs Computing kpt #: 267 total cpu time spent up to now is 162.0 secs Computing kpt #: 268 total cpu time spent up to now is 162.5 secs Computing kpt #: 269 total cpu time spent up to now is 163.1 secs Computing kpt #: 270 total cpu time spent up to now is 163.6 secs Computing kpt #: 271 total cpu time spent up to now is 164.1 secs Computing kpt #: 272 total cpu time spent up to now is 164.6 secs Computing kpt #: 273 total cpu time spent up to now is 165.2 secs Computing kpt #: 274 total cpu time spent up to now is 165.7 secs Computing kpt #: 275 total cpu time spent up to now is 166.2 secs Computing kpt #: 276 total cpu time spent up to now is 166.7 secs Computing kpt #: 277 total cpu time spent up to now is 167.3 secs Computing kpt #: 278 total cpu time spent up to now is 167.8 secs Computing kpt #: 279 total cpu time spent up to now is 168.3 secs Computing kpt #: 280 total cpu time spent up to now is 168.9 secs Computing kpt #: 281 total cpu time spent up to now is 169.4 secs Computing kpt #: 282 total cpu time spent up to now is 169.9 secs Computing kpt #: 283 total cpu time spent up to now is 170.5 secs Computing kpt #: 284 total cpu time spent up to now is 171.0 secs Computing kpt #: 285 total cpu time spent up to now is 171.6 secs Computing kpt #: 286 total cpu time spent up to now is 172.1 secs Computing kpt #: 287 total cpu time spent up to now is 172.6 secs Computing kpt #: 288 total cpu time spent up to now is 173.1 secs Computing kpt #: 289 total cpu time spent up to now is 173.7 secs Computing kpt #: 290 total cpu time spent up to now is 174.2 secs Computing kpt #: 291 total cpu time spent up to now is 174.7 secs Computing kpt #: 292 total cpu time spent up to now is 175.2 secs Computing kpt #: 293 total cpu time spent up to now is 175.7 secs Computing kpt #: 294 total cpu time spent up to now is 176.2 secs Computing kpt #: 295 total cpu time spent up to now is 176.7 secs Computing kpt #: 296 total cpu time spent up to now is 177.3 secs Computing kpt #: 297 total cpu time spent up to now is 177.8 secs Computing kpt #: 298 total cpu time spent up to now is 178.2 secs Computing kpt #: 299 total cpu time spent up to now is 178.7 secs Computing kpt #: 300 total cpu time spent up to now is 179.1 secs Computing kpt #: 301 total cpu time spent up to now is 179.6 secs Computing kpt #: 302 total cpu time spent up to now is 180.0 secs Computing kpt #: 303 total cpu time spent up to now is 180.5 secs Computing kpt #: 304 total cpu time spent up to now is 180.9 secs Computing kpt #: 305 total cpu time spent up to now is 181.4 secs Computing kpt #: 306 total cpu time spent up to now is 181.8 secs Computing kpt #: 307 total cpu time spent up to now is 182.3 secs Computing kpt #: 308 total cpu time spent up to now is 182.7 secs Computing kpt #: 309 total cpu time spent up to now is 183.2 secs Computing kpt #: 310 total cpu time spent up to now is 183.7 secs Computing kpt #: 311 total cpu time spent up to now is 184.2 secs Computing kpt #: 312 total cpu time spent up to now is 184.7 secs Computing kpt #: 313 total cpu time spent up to now is 185.2 secs Computing kpt #: 314 total cpu time spent up to now is 185.7 secs Computing kpt #: 315 total cpu time spent up to now is 186.7 secs Computing kpt #: 316 total cpu time spent up to now is 187.7 secs Computing kpt #: 317 total cpu time spent up to now is 189.1 secs Computing kpt #: 318 total cpu time spent up to now is 190.1 secs Computing kpt #: 319 total cpu time spent up to now is 190.9 secs Computing kpt #: 320 total cpu time spent up to now is 191.8 secs Computing kpt #: 321 total cpu time spent up to now is 192.6 secs Computing kpt #: 322 total cpu time spent up to now is 193.3 secs Computing kpt #: 323 total cpu time spent up to now is 194.1 secs Computing kpt #: 324 total cpu time spent up to now is 195.0 secs Computing kpt #: 325 total cpu time spent up to now is 195.8 secs Computing kpt #: 326 total cpu time spent up to now is 196.7 secs Computing kpt #: 327 total cpu time spent up to now is 197.5 secs Computing kpt #: 328 total cpu time spent up to now is 198.3 secs Computing kpt #: 329 total cpu time spent up to now is 199.1 secs Computing kpt #: 330 total cpu time spent up to now is 199.9 secs Computing kpt #: 331 total cpu time spent up to now is 200.6 secs Computing kpt #: 332 total cpu time spent up to now is 201.3 secs Computing kpt #: 333 total cpu time spent up to now is 202.0 secs Computing kpt #: 334 total cpu time spent up to now is 202.6 secs Computing kpt #: 335 total cpu time spent up to now is 203.2 secs Computing kpt #: 336 total cpu time spent up to now is 203.9 secs Computing kpt #: 337 total cpu time spent up to now is 204.5 secs Computing kpt #: 338 total cpu time spent up to now is 205.0 secs Computing kpt #: 339 total cpu time spent up to now is 205.6 secs Computing kpt #: 340 total cpu time spent up to now is 206.2 secs Computing kpt #: 341 total cpu time spent up to now is 206.8 secs Computing kpt #: 342 total cpu time spent up to now is 207.4 secs Computing kpt #: 343 total cpu time spent up to now is 208.4 secs Computing kpt #: 344 total cpu time spent up to now is 209.1 secs Computing kpt #: 345 total cpu time spent up to now is 209.9 secs Computing kpt #: 346 total cpu time spent up to now is 210.6 secs Computing kpt #: 347 total cpu time spent up to now is 211.3 secs Computing kpt #: 348 total cpu time spent up to now is 212.1 secs Computing kpt #: 349 total cpu time spent up to now is 212.7 secs Computing kpt #: 350 total cpu time spent up to now is 213.3 secs Computing kpt #: 351 total cpu time spent up to now is 213.9 secs Computing kpt #: 352 total cpu time spent up to now is 214.4 secs Computing kpt #: 353 total cpu time spent up to now is 215.0 secs Computing kpt #: 354 total cpu time spent up to now is 215.5 secs Computing kpt #: 355 total cpu time spent up to now is 216.1 secs Computing kpt #: 356 total cpu time spent up to now is 216.6 secs Computing kpt #: 357 total cpu time spent up to now is 217.2 secs Computing kpt #: 358 total cpu time spent up to now is 217.8 secs Computing kpt #: 359 total cpu time spent up to now is 218.3 secs Computing kpt #: 360 total cpu time spent up to now is 219.0 secs Computing kpt #: 361 total cpu time spent up to now is 219.6 secs Computing kpt #: 362 total cpu time spent up to now is 220.5 secs Computing kpt #: 363 total cpu time spent up to now is 221.1 secs Computing kpt #: 364 total cpu time spent up to now is 221.5 secs Computing kpt #: 365 total cpu time spent up to now is 222.0 secs Computing kpt #: 366 total cpu time spent up to now is 222.4 secs Computing kpt #: 367 total cpu time spent up to now is 222.8 secs Computing kpt #: 368 total cpu time spent up to now is 223.2 secs Computing kpt #: 369 total cpu time spent up to now is 223.7 secs Computing kpt #: 370 total cpu time spent up to now is 224.1 secs Computing kpt #: 371 total cpu time spent up to now is 224.6 secs Computing kpt #: 372 total cpu time spent up to now is 225.0 secs Computing kpt #: 373 total cpu time spent up to now is 225.5 secs Computing kpt #: 374 total cpu time spent up to now is 225.9 secs Computing kpt #: 375 total cpu time spent up to now is 226.4 secs Computing kpt #: 376 total cpu time spent up to now is 226.9 secs Computing kpt #: 377 total cpu time spent up to now is 227.3 secs Computing kpt #: 378 total cpu time spent up to now is 227.8 secs Computing kpt #: 379 total cpu time spent up to now is 228.3 secs Computing kpt #: 380 total cpu time spent up to now is 228.9 secs Computing kpt #: 381 total cpu time spent up to now is 229.4 secs ethr = 2.78E-08, avg # of iterations = 35.3 total cpu time spent up to now is 229.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2065 PWs) bands (ev): 2.5903 2.5903 2.7351 2.7351 2.8502 2.8502 2.9238 2.9238 3.0711 3.0711 3.2928 3.2928 3.4655 3.4655 3.4920 3.4920 3.5726 3.5726 3.7317 3.7317 3.8788 3.8788 3.9939 3.9939 4.2946 4.2946 5.4199 5.4199 5.6918 5.6918 5.9309 5.9309 13.6797 13.6797 13.7149 13.7149 16.0693 16.0693 16.1369 16.1369 16.8897 16.8897 16.9782 16.9782 k = 0.0000 0.0000 0.0159 ( 2065 PWs) bands (ev): 2.5905 2.5905 2.7353 2.7353 2.8501 2.8501 2.9236 2.9236 3.0721 3.0721 3.2927 3.2927 3.4644 3.4644 3.4923 3.4923 3.5728 3.5728 3.7320 3.7320 3.8787 3.8787 3.9946 3.9946 4.2950 4.2950 5.4204 5.4204 5.6919 5.6919 5.9309 5.9309 13.6805 13.6805 13.7163 13.7163 15.9763 15.9763 16.1887 16.1887 16.8231 16.8231 17.0195 17.0195 k = 0.0000 0.0000 0.0319 ( 2069 PWs) bands (ev): 2.5910 2.5910 2.7357 2.7357 2.8503 2.8503 2.9227 2.9227 3.0749 3.0749 3.2922 3.2922 3.4612 3.4612 3.4931 3.4931 3.5731 3.5731 3.7329 3.7329 3.8786 3.8786 3.9968 3.9968 4.2962 4.2962 5.4218 5.4218 5.6925 5.6925 5.9308 5.9308 13.6827 13.6827 13.7203 13.7203 15.8348 15.8348 16.2019 16.2019 16.7412 16.7412 17.0351 17.0351 k = 0.0000 0.0000 0.0478 ( 2069 PWs) bands (ev): 2.5919 2.5919 2.7366 2.7366 2.8506 2.8506 2.9212 2.9212 3.0797 3.0797 3.2913 3.2913 3.4566 3.4566 3.4940 3.4940 3.5737 3.5737 3.7344 3.7344 3.8786 3.8786 4.0003 4.0003 4.2982 4.2982 5.4240 5.4240 5.6934 5.6934 5.9307 5.9307 13.6862 13.6862 13.7269 13.7269 15.6799 15.6799 16.1442 16.1442 16.6846 16.6846 17.0093 17.0093 k = 0.0000 0.0000 0.0638 ( 2065 PWs) bands (ev): 2.5929 2.5929 2.7380 2.7380 2.8511 2.8511 2.9192 2.9192 3.0862 3.0862 3.2901 3.2901 3.4512 3.4512 3.4946 3.4946 3.5746 3.5746 3.7364 3.7364 3.8788 3.8788 4.0049 4.0049 4.3011 4.3011 5.4272 5.4272 5.6947 5.6947 5.9306 5.9306 13.6908 13.6908 13.7360 13.7360 15.5193 15.5193 16.0355 16.0355 16.6408 16.6408 16.9578 16.9578 k = 0.0000 0.0000 0.0797 ( 2065 PWs) bands (ev): 2.5939 2.5939 2.7398 2.7398 2.8517 2.8517 2.9168 2.9168 3.0944 3.0944 3.2885 3.2885 3.4454 3.4454 3.4950 3.4950 3.5759 3.5759 3.7388 3.7388 3.8793 3.8793 4.0102 4.0102 4.3047 4.3047 5.4311 5.4311 5.6963 5.6963 5.9304 5.9304 13.6960 13.6960 13.7474 13.7474 15.3572 15.3572 15.9016 15.9016 16.5935 16.5935 16.8891 16.8891 k = 0.0000 0.0000 0.0957 ( 2065 PWs) bands (ev): 2.5947 2.5947 2.7420 2.7420 2.8522 2.8522 2.9138 2.9138 3.1040 3.1040 3.2865 3.2865 3.4398 3.4398 3.4953 3.4953 3.5775 3.5775 3.7415 3.7415 3.8804 3.8804 4.0159 4.0159 4.3091 4.3091 5.4357 5.4357 5.6983 5.6983 5.9301 5.9301 13.7010 13.7010 13.7608 13.7608 15.1964 15.1964 15.7578 15.7578 16.5367 16.5367 16.8079 16.8079 k = 0.0000 0.0000 0.1116 ( 2061 PWs) bands (ev): 2.5952 2.5952 2.7447 2.7447 2.8529 2.8529 2.9106 2.9106 3.1148 3.1148 3.2842 3.2842 3.4350 3.4350 3.4957 3.4957 3.5796 3.5796 3.7445 3.7445 3.8822 3.8822 4.0218 4.0218 4.3143 4.3143 5.4409 5.4409 5.7007 5.7007 5.9298 5.9298 13.7051 13.7051 13.7758 13.7758 15.0392 15.0392 15.6118 15.6118 16.4699 16.4699 16.7173 16.7174 k = 0.0000 0.0000 0.1276 ( 2061 PWs) bands (ev): 2.5952 2.5952 2.7477 2.7477 2.8535 2.8535 2.9071 2.9071 3.1259 3.1259 3.2815 3.2815 3.4316 3.4316 3.4963 3.4963 3.5821 3.5821 3.7475 3.7475 3.8847 3.8847 4.0277 4.0277 4.3201 4.3201 5.4467 5.4467 5.7035 5.7035 5.9294 5.9294 13.7067 13.7067 13.7917 13.7917 14.8877 14.8877 15.4677 15.4677 16.3941 16.3941 16.6197 16.6197 k = 0.0000 0.0000 0.1435 ( 2063 PWs) bands (ev): 2.5946 2.5946 2.7511 2.7511 2.8539 2.8539 2.9035 2.9035 3.1365 3.1365 3.2788 3.2788 3.4307 3.4307 3.4974 3.4974 3.5849 3.5849 3.7506 3.7506 3.8880 3.8880 4.0332 4.0332 4.3264 4.3264 5.4529 5.4529 5.7066 5.7066 5.9289 5.9289 13.7039 13.7039 13.8075 13.8075 14.7446 14.7446 15.3286 15.3286 16.3108 16.3108 16.5167 16.5167 k = 0.0000 0.0000 0.1594 ( 2059 PWs) bands (ev): 2.5934 2.5934 2.7549 2.7549 2.8542 2.8542 2.9000 2.9000 3.1456 3.1456 3.2762 3.2762 3.4336 3.4336 3.4991 3.4991 3.5881 3.5881 3.7536 3.7536 3.8923 3.8923 4.0386 4.0386 4.3334 4.3334 5.4595 5.4595 5.7101 5.7101 5.9283 5.9283 13.6937 13.6937 13.8216 13.8216 14.6132 14.6132 15.1970 15.1970 16.2212 16.2212 16.4099 16.4099 k = 0.0000 0.0000 0.1754 ( 2059 PWs) bands (ev): 2.5914 2.5914 2.7589 2.7589 2.8540 2.8540 2.8968 2.8968 3.1518 3.1518 3.2739 3.2739 3.4413 3.4413 3.5015 3.5015 3.5918 3.5918 3.7564 3.7564 3.8974 3.8974 4.0435 4.0435 4.3407 4.3407 5.4662 5.4662 5.7140 5.7140 5.9276 5.9276 13.6725 13.6725 13.8315 13.8315 14.4981 14.4981 15.0757 15.0757 16.1266 16.1266 16.3004 16.3004 k = 0.0000 0.0000 0.1913 ( 2063 PWs) bands (ev): 2.5886 2.5886 2.7629 2.7629 2.8532 2.8532 2.8940 2.8940 3.1544 3.1544 3.2719 3.2719 3.4548 3.4548 3.5047 3.5047 3.5962 3.5962 3.7591 3.7591 3.9034 3.9034 4.0479 4.0479 4.3483 4.3483 5.4731 5.4731 5.7182 5.7182 5.9268 5.9268 13.6358 13.6358 13.8331 13.8331 14.4052 14.4052 14.9678 14.9678 16.0280 16.0280 16.1890 16.1890 k = 0.0000 0.0000 0.2073 ( 2055 PWs) bands (ev): 2.5851 2.5851 2.7669 2.7669 2.8518 2.8518 2.8920 2.8920 3.1530 3.1530 3.2701 3.2701 3.4741 3.4741 3.5090 3.5090 3.6017 3.6017 3.7618 3.7618 3.9103 3.9103 4.0520 4.0520 4.3561 4.3561 5.4799 5.4799 5.7228 5.7228 5.9258 5.9258 13.5803 13.5803 13.8215 13.8215 14.3402 14.3402 14.8764 14.8764 15.9264 15.9264 16.0766 16.0766 k = 0.0000 0.0000 0.2232 ( 2055 PWs) bands (ev): 2.5809 2.5809 2.7706 2.7706 2.8496 2.8496 2.8908 2.8908 3.1479 3.1479 3.2682 3.2682 3.4971 3.4971 3.5153 3.5153 3.6091 3.6091 3.7644 3.7644 3.9178 3.9178 4.0557 4.0557 4.3639 4.3639 5.4867 5.4867 5.7277 5.7277 5.9248 5.9248 13.5053 13.5053 13.7924 13.7924 14.3053 14.3053 14.8047 14.8047 15.8226 15.8226 15.9637 15.9637 k = 0.0000 0.0000 0.2392 ( 2051 PWs) bands (ev): 2.5762 2.5762 2.7740 2.7740 2.8469 2.8469 2.8905 2.8905 3.1400 3.1400 3.2663 3.2663 3.5130 3.5130 3.5318 3.5318 3.6206 3.6206 3.7673 3.7673 3.9261 3.9261 4.0590 4.0590 4.3717 4.3717 5.4932 5.4932 5.7330 5.7330 5.9236 5.9236 13.4134 13.4134 13.7442 13.7442 14.2976 14.2976 14.7544 14.7544 15.7176 15.7176 15.8508 15.8508 k = 0.0000 0.0000 0.2551 ( 2055 PWs) bands (ev): 2.5708 2.5708 2.7769 2.7769 2.8437 2.8437 2.8907 2.8907 3.1300 3.1300 3.2642 3.2642 3.5203 3.5203 3.5550 3.5550 3.6398 3.6398 3.7709 3.7709 3.9349 3.9349 4.0621 4.0621 4.3792 4.3792 5.4994 5.4994 5.7385 5.7385 5.9223 5.9223 13.3096 13.3096 13.6784 13.6784 14.3109 14.3109 14.7255 14.7255 15.6120 15.6120 15.7383 15.7383 k = 0.0000 0.0000 0.2711 ( 2051 PWs) bands (ev): 2.5649 2.5649 2.7791 2.7791 2.8405 2.8405 2.8915 2.8915 3.1186 3.1186 3.2622 3.2622 3.5266 3.5266 3.5726 3.5726 3.6692 3.6692 3.7767 3.7767 3.9443 3.9443 4.0653 4.0653 4.3864 4.3864 5.5052 5.5052 5.7443 5.7443 5.9209 5.9209 13.1982 13.1982 13.5986 13.5986 14.3389 14.3389 14.7157 14.7157 15.5070 15.5070 15.6265 15.6265 k = 0.0000 0.0000 0.2870 ( 2055 PWs) bands (ev): 2.5585 2.5585 2.7804 2.7804 2.8376 2.8376 2.8926 2.8926 3.1062 3.1062 3.2604 3.2604 3.5329 3.5329 3.5838 3.5838 3.7036 3.7036 3.7882 3.7882 3.9541 3.9541 4.0688 4.0688 4.3932 4.3932 5.5106 5.5106 5.7504 5.7504 5.9193 5.9193 13.0831 13.0831 13.5085 13.5085 14.3773 14.3773 14.7216 14.7216 15.4037 15.4037 15.5158 15.5158 k = 0.0000 0.0000 0.3030 ( 2055 PWs) bands (ev): 2.5518 2.5518 2.7807 2.7807 2.8354 2.8354 2.8940 2.8940 3.0934 3.0934 3.2589 3.2589 3.5394 3.5394 3.5913 3.5913 3.7308 3.7308 3.8139 3.8139 3.9644 3.9644 4.0735 4.0735 4.3995 4.3995 5.5154 5.5154 5.7566 5.7566 5.9178 5.9178 12.9665 12.9665 13.4114 13.4114 14.4229 14.4229 14.7388 14.7388 15.3041 15.3041 15.4064 15.4064 k = 0.0000 0.0000 0.3189 ( 2059 PWs) bands (ev): 2.5448 2.5448 2.7797 2.7797 2.8340 2.8340 2.8955 2.8955 3.0805 3.0805 3.2579 3.2579 3.5461 3.5461 3.5969 3.5969 3.7442 3.7442 3.8565 3.8565 3.9751 3.9751 4.0807 4.0807 4.4053 4.4053 5.5197 5.5197 5.7631 5.7631 5.9162 5.9162 12.8502 12.8502 13.3100 13.3100 14.4736 14.4736 14.7619 14.7619 15.2119 15.2119 15.2986 15.2986 k = 0.0000 0.0000 0.3348 ( 2059 PWs) bands (ev): 2.5376 2.5376 2.7776 2.7776 2.8336 2.8336 2.8969 2.8969 3.0679 3.0679 3.2574 3.2574 3.5529 3.5529 3.6015 3.6015 3.7500 3.7500 3.9052 3.9052 3.9867 3.9867 4.0935 4.0935 4.4104 4.4104 5.5233 5.5233 5.7697 5.7697 5.9147 5.9147 12.7353 12.7353 13.2065 13.2065 14.5267 14.5267 14.7826 14.7826 15.1347 15.1347 15.1930 15.1930 k = 0.0000 0.0000 0.3508 ( 2053 PWs) bands (ev): 2.5302 2.5302 2.7747 2.7747 2.8340 2.8340 2.8983 2.8983 3.0558 3.0558 3.2576 3.2576 3.5598 3.5598 3.6056 3.6056 3.7526 3.7526 3.9482 3.9482 3.9994 3.9994 4.1183 4.1183 4.4150 4.4150 5.5262 5.5262 5.7764 5.7764 5.9134 5.9134 12.6226 12.6226 13.1024 13.1024 14.5773 14.5773 14.7888 14.7888 15.0788 15.0788 15.0983 15.0983 k = 0.0000 0.0000 0.3667 ( 2049 PWs) bands (ev): 2.5228 2.5228 2.7709 2.7709 2.8351 2.8351 2.8995 2.8995 3.0444 3.0444 3.2584 3.2584 3.5668 3.5668 3.6092 3.6092 3.7537 3.7537 3.9770 3.9770 4.0120 4.0120 4.1622 4.1622 4.4190 4.4190 5.5285 5.5285 5.7832 5.7832 5.9123 5.9123 12.5126 12.5126 12.9988 12.9988 14.6090 14.6090 14.7819 14.7819 14.9837 14.9837 15.0887 15.0887 k = 0.0000 0.0000 0.3827 ( 2049 PWs) bands (ev): 2.5153 2.5153 2.7666 2.7666 2.8366 2.8366 2.9005 2.9005 3.0339 3.0339 3.2598 3.2598 3.5738 3.5738 3.6125 3.6125 3.7540 3.7540 3.9940 3.9940 4.0215 4.0215 4.2243 4.2243 4.4226 4.4226 5.5300 5.5300 5.7900 5.7900 5.9115 5.9115 12.4056 12.4056 12.8965 12.8965 14.5888 14.5888 14.8010 14.8010 14.8839 14.8839 15.1227 15.1227 k = 0.0000 0.0000 0.3986 ( 2045 PWs) bands (ev): 2.5079 2.5079 2.7622 2.7622 2.8384 2.8384 2.9011 2.9011 3.0245 3.0245 3.2618 3.2618 3.5808 3.5808 3.6156 3.6156 3.7537 3.7537 4.0053 4.0053 4.0276 4.0276 4.2976 4.2976 4.4269 4.4269 5.5308 5.5308 5.7969 5.7969 5.9113 5.9113 12.3019 12.3019 12.7961 12.7961 14.5224 14.5224 14.7860 14.7860 14.8546 14.8546 15.1785 15.1785 k = 0.0000 0.0000 0.4146 ( 2051 PWs) bands (ev): 2.5004 2.5004 2.7575 2.7575 2.8403 2.8403 2.9012 2.9012 3.0163 3.0163 3.2645 3.2645 3.5878 3.5878 3.6185 3.6185 3.7529 3.7529 4.0133 4.0133 4.0317 4.0317 4.3714 4.3714 4.4379 4.4379 5.5308 5.5308 5.8037 5.8037 5.9118 5.9118 12.2016 12.2016 12.6981 12.6981 14.4377 14.4377 14.6903 14.6903 14.9230 14.9230 15.2469 15.2469 k = 0.0000 0.0000 0.4305 ( 2051 PWs) bands (ev): 2.4930 2.4930 2.7530 2.7530 2.8424 2.8424 2.9008 2.9008 3.0095 3.0095 3.2678 3.2678 3.5947 3.5947 3.6211 3.6211 3.7518 3.7518 4.0183 4.0183 4.0355 4.0355 4.4087 4.4087 4.4900 4.4900 5.5301 5.5301 5.8104 5.8104 5.9134 5.9134 12.1049 12.1049 12.6028 12.6028 14.3466 14.3466 14.5971 14.5971 14.9979 14.9979 15.3237 15.3237 k = 0.0000 0.0000 0.4465 ( 2057 PWs) bands (ev): 2.4857 2.4857 2.7485 2.7485 2.8444 2.8444 2.9000 2.9000 3.0041 3.0041 3.2717 3.2717 3.6016 3.6016 3.6236 3.6236 3.7504 3.7504 4.0202 4.0202 4.0399 4.0399 4.4148 4.4148 4.5768 4.5768 5.5286 5.5286 5.8171 5.8171 5.9163 5.9163 12.0118 12.0118 12.5104 12.5104 14.2535 14.2535 14.5064 14.5064 15.0758 15.0758 15.4065 15.4065 k = 0.0000 0.0000 0.4624 ( 2053 PWs) bands (ev): 2.4788 2.4788 2.7444 2.7444 2.8465 2.8465 2.8987 2.8987 3.0003 3.0003 3.2762 3.2762 3.6084 3.6084 3.6258 3.6258 3.7488 3.7488 4.0202 4.0202 4.0445 4.0445 4.4153 4.4153 4.6715 4.6715 5.5265 5.5265 5.8237 5.8237 5.9210 5.9210 11.9224 11.9224 12.4212 12.4212 14.1600 14.1600 14.4182 14.4182 15.1541 15.1541 15.4942 15.4942 k = 0.0000 0.0000 0.4783 ( 2061 PWs) bands (ev): 2.4719 2.4719 2.7404 2.7404 2.8485 2.8485 2.8970 2.8970 2.9980 2.9980 3.2811 3.2811 3.6150 3.6150 3.6277 3.6277 3.7469 3.7469 4.0188 4.0188 4.0486 4.0486 4.4140 4.4140 4.7695 4.7695 5.5237 5.5237 5.8301 5.8301 5.9281 5.9281 11.8365 11.8365 12.3352 12.3352 14.0673 14.0673 14.3327 14.3327 15.2285 15.2285 15.5857 15.5857 k = 0.0000 0.0000 0.4943 ( 2057 PWs) bands (ev): 2.4653 2.4653 2.7370 2.7370 2.8505 2.8505 2.8951 2.8951 2.9970 2.9970 3.2866 3.2866 3.6215 3.6215 3.6294 3.6294 3.7450 3.7450 4.0165 4.0165 4.0518 4.0518 4.4116 4.4116 4.8692 4.8692 5.5202 5.5202 5.8364 5.8364 5.9383 5.9383 11.7543 11.7543 12.2527 12.2527 13.9759 13.9759 14.2500 14.2500 15.2894 15.2894 15.6793 15.6793 k = 0.0000 0.0000 0.5102 ( 2065 PWs) bands (ev): 2.4588 2.4588 2.7339 2.7339 2.8525 2.8525 2.8931 2.8931 2.9972 2.9972 3.2925 3.2925 3.6279 3.6279 3.6305 3.6305 3.7428 3.7428 4.0135 4.0135 4.0540 4.0540 4.4085 4.4085 4.9692 4.9692 5.5162 5.5162 5.8425 5.8425 5.9527 5.9527 11.6755 11.6755 12.1735 12.1735 13.8862 13.8862 14.1700 14.1700 15.3105 15.3105 15.7672 15.7672 k = 0.0000 0.0000 0.5262 ( 2071 PWs) bands (ev): 2.4526 2.4526 2.7314 2.7314 2.8543 2.8543 2.8911 2.8911 2.9985 2.9985 3.2987 3.2987 3.6313 3.6313 3.6341 3.6341 3.7407 3.7407 4.0098 4.0098 4.0549 4.0549 4.4049 4.4049 5.0679 5.0679 5.5117 5.5117 5.8485 5.8485 5.9727 5.9727 11.6001 11.6001 12.0978 12.0978 13.7984 13.7984 14.0928 14.0928 15.2408 15.2408 15.8019 15.8019 k = 0.0000 0.0000 0.5421 ( 2065 PWs) bands (ev): 2.4467 2.4467 2.7296 2.7296 2.8562 2.8562 2.8895 2.8895 3.0008 3.0008 3.3052 3.3052 3.6316 3.6316 3.6403 3.6403 3.7387 3.7387 4.0057 4.0057 4.0545 4.0545 4.4009 4.4009 5.1633 5.1633 5.5068 5.5068 5.8544 5.8544 6.0001 6.0001 11.5279 11.5279 12.0256 12.0256 13.7128 13.7128 14.0185 14.0185 15.0722 15.0722 15.8317 15.8317 k = 0.0000 0.0000 0.5581 ( 2065 PWs) bands (ev): 2.4410 2.4410 2.7282 2.7282 2.8581 2.8581 2.8880 2.8880 3.0039 3.0039 3.3120 3.3120 3.6312 3.6312 3.6463 3.6463 3.7369 3.7369 4.0010 4.0010 4.0527 4.0527 4.3965 4.3965 5.2528 5.2528 5.5018 5.5018 5.8602 5.8602 6.0372 6.0372 11.4589 11.4589 11.9570 11.9570 13.6295 13.6295 13.9472 13.9472 14.8548 14.8548 15.9032 15.9032 k = 0.0000 0.0000 0.5740 ( 2065 PWs) bands (ev): 2.4355 2.4355 2.7274 2.7274 2.8600 2.8600 2.8868 2.8868 3.0078 3.0078 3.3190 3.3190 3.6302 3.6302 3.6522 3.6522 3.7352 3.7352 3.9958 3.9958 4.0494 4.0494 4.3920 4.3920 5.3335 5.3335 5.4970 5.4970 5.8661 5.8661 6.0865 6.0865 11.3926 11.3926 11.8918 11.8918 13.5484 13.5484 13.8788 13.8788 14.6203 14.6203 15.9958 15.9958 k = 0.0000 0.0000 0.5900 ( 2069 PWs) bands (ev): 2.4302 2.4302 2.7272 2.7272 2.8620 2.8620 2.8859 2.8859 3.0124 3.0124 3.3261 3.3261 3.6284 3.6284 3.6578 3.6578 3.7339 3.7339 3.9901 3.9901 4.0447 4.0447 4.3873 4.3873 5.4019 5.4019 5.4935 5.4935 5.8718 5.8718 6.1505 6.1505 11.3290 11.3290 11.8301 11.8301 13.4695 13.4695 13.8133 13.8133 14.3806 14.3806 16.0995 16.0995 k = 0.0000 0.0000 0.6059 ( 2077 PWs) bands (ev): 2.4252 2.4252 2.7276 2.7276 2.8640 2.8640 2.8853 2.8853 3.0177 3.0177 3.3331 3.3331 3.6257 3.6257 3.6632 3.6632 3.7330 3.7330 3.9839 3.9839 4.0386 4.0386 4.3826 4.3826 5.4509 5.4509 5.4972 5.4972 5.8776 5.8776 6.2303 6.2303 11.2677 11.2677 11.7719 11.7719 13.3926 13.3926 13.7509 13.7509 14.1411 14.1411 16.2102 16.2102 k = 0.0000 0.0000 0.6219 ( 2065 PWs) bands (ev): 2.4205 2.4205 2.7289 2.7289 2.8663 2.8663 2.8849 2.8849 3.0238 3.0238 3.3403 3.3403 3.6221 3.6221 3.6687 3.6687 3.7327 3.7327 3.9771 3.9771 4.0315 4.0315 4.3781 4.3781 5.4656 5.4656 5.5231 5.5231 5.8833 5.8833 6.3257 6.3257 11.2083 11.2083 11.7170 11.7170 13.3168 13.3168 13.6914 13.6914 13.9049 13.9049 16.3259 16.3259 k = 0.0000 0.0000 0.6378 ( 2067 PWs) bands (ev): 2.4159 2.4159 2.7307 2.7307 2.8687 2.8687 2.8847 2.8847 3.0305 3.0305 3.3473 3.3473 3.6175 3.6175 3.6738 3.6738 3.7327 3.7327 3.9698 3.9698 4.0230 4.0230 4.3736 4.3736 5.4638 5.4638 5.5550 5.5550 5.8889 5.8889 6.4354 6.4354 11.1503 11.1503 11.6656 11.6656 13.2403 13.2403 13.6338 13.6338 13.6767 13.6767 16.4458 16.4458 k = 0.0000 0.0000 0.6537 ( 2067 PWs) bands (ev): 2.4116 2.4116 2.7332 2.7332 2.8711 2.8711 2.8847 2.8847 3.0378 3.0378 3.3541 3.3541 3.6119 3.6119 3.6787 3.6787 3.7334 3.7334 3.9619 3.9619 4.0136 4.0136 4.3693 4.3693 5.4593 5.4593 5.5812 5.5812 5.8945 5.8945 6.5572 6.5572 11.0932 11.0932 11.6175 11.6175 13.1570 13.1570 13.4589 13.4589 13.5829 13.5829 16.5691 16.5691 k = 0.0000 0.0000 0.6697 ( 2057 PWs) bands (ev): 2.4076 2.4076 2.7362 2.7362 2.8735 2.8735 2.8848 2.8848 3.0460 3.0460 3.3607 3.3607 3.6055 3.6055 3.6835 3.6835 3.7348 3.7348 3.9535 3.9535 4.0035 4.0035 4.3651 4.3651 5.4541 5.4541 5.6017 5.6017 5.9000 5.9000 6.6891 6.6891 11.0361 11.0361 11.5727 11.5727 13.0488 13.0488 13.2771 13.2771 13.5326 13.5326 16.6954 16.6954 k = 0.0000 0.0000 0.6856 ( 2061 PWs) bands (ev): 2.4037 2.4037 2.7398 2.7398 2.8757 2.8757 2.8852 2.8852 3.0547 3.0547 3.3668 3.3668 3.5980 3.5980 3.6879 3.6879 3.7365 3.7365 3.9445 3.9445 3.9928 3.9928 4.3611 4.3611 5.4489 5.4489 5.6175 5.6175 5.9052 5.9052 6.8293 6.8293 10.9782 10.9782 11.5312 11.5312 12.8911 12.8911 13.1542 13.1542 13.4856 13.4856 16.8245 16.8245 k = 0.0000 0.0000 0.7016 ( 2065 PWs) bands (ev): 2.4000 2.4000 2.7439 2.7439 2.8773 2.8773 2.8860 2.8860 3.0643 3.0643 3.3725 3.3725 3.5897 3.5897 3.6921 3.6921 3.7386 3.7386 3.9350 3.9350 3.9819 3.9819 4.3573 4.3573 5.4438 5.4438 5.6297 5.6297 5.9104 5.9104 6.9765 6.9765 10.9181 10.9181 11.4928 11.4928 12.7016 12.7016 13.0743 13.0743 13.4419 13.4419 16.9558 16.9558 k = 0.0000 0.0000 0.7175 ( 2065 PWs) bands (ev): 2.3966 2.3966 2.7486 2.7486 2.8783 2.8783 2.8874 2.8874 3.0746 3.0746 3.3777 3.3777 3.5807 3.5807 3.6961 3.6961 3.7413 3.7413 3.9251 3.9251 3.9710 3.9710 4.3537 4.3537 5.4391 5.4391 5.6392 5.6392 5.9153 5.9153 7.1296 7.1296 10.8543 10.8543 11.4575 11.4575 12.5068 12.5068 13.0126 13.0126 13.4013 13.4013 17.0892 17.0892 k = 0.0000 0.0000 0.7335 ( 2069 PWs) bands (ev): 2.3934 2.3934 2.7535 2.7535 2.8785 2.8785 2.8893 2.8893 3.0856 3.0856 3.3822 3.3822 3.5711 3.5711 3.6998 3.6998 3.7442 3.7442 3.9149 3.9149 3.9602 3.9602 4.3503 4.3503 5.4346 5.4346 5.6468 5.6468 5.9199 5.9199 7.2879 7.2879 10.7846 10.7846 11.4254 11.4254 12.3181 12.3181 12.9600 12.9600 13.3639 13.3639 17.2243 17.2243 k = 0.0000 0.0000 0.7494 ( 2069 PWs) bands (ev): 2.3905 2.3905 2.7589 2.7589 2.8781 2.8781 2.8915 2.8915 3.0972 3.0972 3.3860 3.3860 3.5610 3.5610 3.7031 3.7031 3.7476 3.7476 3.9047 3.9047 3.9497 3.9497 4.3471 4.3471 5.4305 5.4305 5.6527 5.6527 5.9243 5.9243 7.4507 7.4507 10.7068 10.7068 11.3963 11.3963 12.1410 12.1410 12.9137 12.9137 13.3298 13.3298 17.3606 17.3606 k = 0.0000 0.0000 0.7654 ( 2061 PWs) bands (ev): 2.3878 2.3878 2.7646 2.7646 2.8774 2.8774 2.8938 2.8938 3.1094 3.1094 3.3889 3.3889 3.5508 3.5508 3.7062 3.7062 3.7513 3.7513 3.8947 3.8947 3.9397 3.9397 4.3442 4.3442 5.4268 5.4268 5.6575 5.6575 5.9284 5.9284 7.6176 7.6176 10.6182 10.6182 11.3702 11.3702 11.9793 11.9793 12.8725 12.8725 13.2989 13.2989 17.4976 17.4976 k = 0.0000 0.0000 0.7813 ( 2057 PWs) bands (ev): 2.3854 2.3854 2.7703 2.7703 2.8764 2.8764 2.8960 2.8960 3.1220 3.1220 3.3908 3.3908 3.5407 3.5407 3.7090 3.7090 3.7552 3.7552 3.8851 3.8851 3.9300 3.9300 4.3415 4.3415 5.4235 5.4235 5.6613 5.6613 5.9321 5.9321 7.7879 7.7879 10.5163 10.5163 11.3471 11.3471 11.8361 11.8361 12.8359 12.8359 13.2712 13.2712 17.6345 17.6345 k = 0.0000 0.0000 0.7972 ( 2065 PWs) bands (ev): 2.3831 2.3831 2.7760 2.7760 2.8750 2.8750 2.8979 2.8979 3.1348 3.1348 3.3916 3.3916 3.5308 3.5308 3.7111 3.7111 3.7589 3.7589 3.8763 3.8763 3.9208 3.9208 4.3391 4.3391 5.4206 5.4206 5.6643 5.6643 5.9355 5.9355 7.9613 7.9613 10.3995 10.3995 11.3269 11.3269 11.7136 11.7136 12.8038 12.8038 13.2467 13.2467 17.7703 17.7703 k = 0.0000 0.0000 0.8132 ( 2067 PWs) bands (ev): 2.3812 2.3812 2.7816 2.7816 2.8734 2.8734 2.8997 2.8997 3.1476 3.1476 3.3911 3.3911 3.5217 3.5217 3.7131 3.7131 3.7628 3.7628 3.8684 3.8684 3.9122 3.9122 4.3369 4.3369 5.4181 5.4181 5.6667 5.6667 5.9385 5.9385 8.1374 8.1374 10.2676 10.2676 11.3097 11.3097 11.6123 11.6123 12.7760 12.7760 13.2255 13.2255 17.9036 17.9036 k = 0.0000 0.0000 0.8291 ( 2075 PWs) bands (ev): 2.3795 2.3795 2.7867 2.7867 2.8717 2.8717 2.9012 2.9012 3.1599 3.1599 3.3894 3.3894 3.5135 3.5135 3.7147 3.7147 3.7664 3.7664 3.8616 3.8616 3.9043 3.9043 4.3351 4.3351 5.4160 5.4160 5.6686 5.6686 5.9411 5.9411 8.3156 8.3156 10.1218 10.1218 11.2953 11.2953 11.5315 11.5315 12.7525 12.7525 13.2075 13.2075 18.0322 18.0322 k = 0.0000 0.0000 0.8451 ( 2070 PWs) bands (ev): 2.3782 2.3782 2.7914 2.7914 2.8701 2.8701 2.9025 2.9025 3.1715 3.1715 3.3868 3.3868 3.5068 3.5068 3.7161 3.7161 3.7697 3.7697 3.8563 3.8563 3.8973 3.8973 4.3336 4.3336 5.4143 5.4143 5.6701 5.6701 5.9432 5.9432 8.4952 8.4952 9.9648 9.9648 11.2839 11.2839 11.4693 11.4693 12.7333 12.7333 13.1929 13.1929 18.1529 18.1529 k = 0.0000 0.0000 0.8610 ( 2070 PWs) bands (ev): 2.3771 2.3771 2.7954 2.7954 2.8685 2.8685 2.9035 2.9035 3.1816 3.1816 3.3836 3.3836 3.5016 3.5016 3.7172 3.7172 3.7726 3.7726 3.8523 3.8523 3.8914 3.8914 4.3323 4.3323 5.4129 5.4129 5.6712 5.6712 5.9449 5.9449 8.6750 8.6750 9.7998 9.7998 11.2752 11.2752 11.4234 11.4234 12.7183 12.7183 13.1814 13.1814 18.2608 18.2608 k = 0.0000 0.0000 0.8770 ( 2066 PWs) bands (ev): 2.3764 2.3764 2.7986 2.7986 2.8672 2.8672 2.9042 2.9042 3.1895 3.1895 3.3805 3.3805 3.4979 3.4979 3.7179 3.7179 3.7747 3.7747 3.8497 3.8497 3.8868 3.8868 4.3315 4.3315 5.4120 5.4120 5.6719 5.6719 5.9461 5.9461 8.8523 8.8523 9.6315 9.6315 11.2693 11.2693 11.3920 11.3920 12.7076 12.7076 13.1732 13.1732 18.3492 18.3492 k = 0.0000 0.0000 0.8929 ( 2070 PWs) bands (ev): 2.3759 2.3759 2.8006 2.8006 2.8663 2.8663 2.9047 2.9047 3.1947 3.1947 3.3782 3.3782 3.4957 3.4957 3.7183 3.7183 3.7758 3.7758 3.8482 3.8482 3.8838 3.8838 4.3309 4.3309 5.4115 5.4115 5.6724 5.6724 5.9468 5.9468 9.0180 9.0180 9.4706 9.4706 11.2659 11.2659 11.3737 11.3737 12.7012 12.7012 13.1683 13.1683 18.4089 18.4089 k = 0.0000 0.0000 0.9089 ( 2070 PWs) bands (ev): 2.3758 2.3758 2.8013 2.8013 2.8660 2.8660 2.9048 2.9048 3.1965 3.1965 3.3774 3.3774 3.4950 3.4950 3.7184 3.7184 3.7763 3.7763 3.8477 3.8477 3.8827 3.8827 4.3308 4.3308 5.4113 5.4113 5.6725 5.6725 5.9471 5.9471 9.1132 9.1132 9.3769 9.3769 11.2648 11.2648 11.3677 11.3677 12.6991 12.6991 13.1667 13.1667 18.4303 18.4304 k = 0.0000 0.0000 0.9089 ( 2070 PWs) bands (ev): 2.3758 2.3758 2.8013 2.8013 2.8660 2.8660 2.9048 2.9048 3.1965 3.1965 3.3774 3.3774 3.4950 3.4950 3.7184 3.7184 3.7763 3.7763 3.8477 3.8477 3.8827 3.8827 4.3308 4.3308 5.4113 5.4113 5.6725 5.6725 5.9471 5.9471 9.1132 9.1132 9.3769 9.3769 11.2648 11.2648 11.3677 11.3677 12.6991 12.6991 13.1667 13.1667 18.4303 18.4304 k =-0.0083 0.0127 0.9089 ( 2070 PWs) bands (ev): 2.3759 2.3759 2.8012 2.8012 2.8660 2.8660 2.9044 2.9044 3.1963 3.1963 3.3765 3.3765 3.4957 3.4957 3.7178 3.7178 3.7765 3.7765 3.8479 3.8479 3.8837 3.8837 4.3309 4.3309 5.4116 5.4116 5.6725 5.6725 5.9468 5.9468 9.1117 9.1117 9.3793 9.3793 11.2447 11.2447 11.3528 11.3528 12.7217 12.7217 13.1857 13.1857 18.4323 18.4323 k =-0.0167 0.0253 0.9089 ( 2066 PWs) bands (ev): 2.3764 2.3764 2.8010 2.8010 2.8661 2.8661 2.9031 2.9031 3.1956 3.1956 3.3741 3.3741 3.4978 3.4978 3.7159 3.7159 3.7772 3.7772 3.8482 3.8482 3.8866 3.8866 4.3312 4.3312 5.4127 5.4127 5.6724 5.6724 5.9460 5.9460 9.1070 9.1070 9.3866 9.3866 11.1887 11.1887 11.3092 11.3092 12.7861 12.7861 13.2407 13.2407 18.4381 18.4381 k =-0.0250 0.0380 0.9089 ( 2062 PWs) bands (ev): 2.3771 2.3771 2.8006 2.8006 2.8662 2.8662 2.9010 2.9010 3.1946 3.1946 3.3704 3.3704 3.5011 3.5011 3.7128 3.7128 3.7783 3.7783 3.8489 3.8489 3.8912 3.8912 4.3319 4.3319 5.4146 5.4146 5.6722 5.6722 5.9447 5.9447 9.0990 9.0990 9.3987 9.3987 11.1061 11.1061 11.2406 11.2406 12.8849 12.8849 13.3268 13.3268 18.4478 18.4478 k =-0.0334 0.0507 0.9089 ( 2070 PWs) bands (ev): 2.3780 2.3780 2.8001 2.8001 2.8661 2.8661 2.8980 2.8980 3.1931 3.1931 3.3655 3.3655 3.5052 3.5052 3.7085 3.7085 3.7795 3.7795 3.8498 3.8498 3.8973 3.8973 4.3327 4.3327 5.4171 5.4171 5.6720 5.6720 5.9429 5.9429 9.0874 9.0874 9.4155 9.4155 11.0058 11.0058 11.1526 11.1526 13.0097 13.0097 13.4378 13.4378 18.4613 18.4613 k =-0.0417 0.0633 0.9089 ( 2074 PWs) bands (ev): 2.3792 2.3792 2.7993 2.7993 2.8660 2.8660 2.8944 2.8944 3.1911 3.1911 3.3599 3.3599 3.5102 3.5102 3.7031 3.7031 3.7813 3.7813 3.8510 3.8510 3.9049 3.9049 4.3339 4.3339 5.4203 5.4203 5.6717 5.6717 5.9407 5.9407 9.0717 9.0717 9.4369 9.4369 10.8945 10.8945 11.0514 11.0514 13.1536 13.1536 13.5681 13.5681 18.4787 18.4787 k =-0.0501 0.0760 0.9089 ( 2070 PWs) bands (ev): 2.3806 2.3806 2.7984 2.7984 2.8659 2.8659 2.8902 2.8902 3.1887 3.1887 3.3540 3.3540 3.5159 3.5159 3.6969 3.6969 3.7836 3.7836 3.8526 3.8526 3.9137 3.9137 4.3353 4.3353 5.4243 5.4243 5.6714 5.6714 5.9382 5.9382 9.0512 9.0512 9.4628 9.4628 10.7769 10.7769 10.9425 10.9425 13.3117 13.3117 13.7134 13.7134 18.4998 18.4998 k =-0.0584 0.0887 0.9089 ( 2072 PWs) bands (ev): 2.3821 2.3821 2.7973 2.7973 2.8655 2.8655 2.8856 2.8856 3.1858 3.1858 3.3479 3.3479 3.5219 3.5219 3.6897 3.6897 3.7861 3.7861 3.8544 3.8544 3.9235 3.9235 4.3370 4.3370 5.4289 5.4289 5.6709 5.6709 5.9353 5.9353 9.0254 9.0254 9.4930 9.4930 10.6555 10.6555 10.8309 10.8309 13.4806 13.4806 13.8704 13.8704 18.5247 18.5247 k =-0.0668 0.1014 0.9089 ( 2068 PWs) bands (ev): 2.3836 2.3836 2.7960 2.7960 2.8646 2.8646 2.8811 2.8811 3.1825 3.1825 3.3420 3.3420 3.5285 3.5285 3.6818 3.6818 3.7888 3.7888 3.8566 3.8566 3.9341 3.9341 4.3390 4.3390 5.4342 5.4342 5.6704 5.6704 5.9322 5.9322 8.9932 8.9932 9.5273 9.5273 10.5315 10.5315 10.7210 10.7210 13.6578 13.6578 14.0366 14.0366 18.5531 18.5531 k =-0.0751 0.1140 0.9089 ( 2064 PWs) bands (ev): 2.3852 2.3852 2.7943 2.7943 2.8627 2.8627 2.8771 2.8771 3.1787 3.1787 3.3365 3.3365 3.5352 3.5352 3.6733 3.6733 3.7919 3.7919 3.8590 3.8590 3.9454 3.9454 4.3413 4.3413 5.4402 5.4402 5.6698 5.6698 5.9289 5.9289 8.9540 8.9540 9.5654 9.5654 10.4056 10.4056 10.6168 10.6168 13.8420 13.8420 14.2102 14.2102 18.5852 18.5852 k =-0.0835 0.1267 0.9089 ( 2054 PWs) bands (ev): 2.3868 2.3868 2.7923 2.7923 2.8592 2.8592 2.8745 2.8745 3.1746 3.1746 3.3316 3.3316 3.5422 3.5422 3.6644 3.6644 3.7952 3.7952 3.8618 3.8618 3.9573 3.9573 4.3440 4.3440 5.4467 5.4467 5.6692 5.6692 5.9255 5.9255 8.9069 8.9069 9.6067 9.6067 10.2779 10.2779 10.5215 10.5215 14.0318 14.0318 14.3902 14.3902 18.6206 18.6206 k =-0.0918 0.1394 0.9089 ( 2048 PWs) bands (ev): 2.3882 2.3882 2.7900 2.7900 2.8543 2.8543 2.8729 2.8729 3.1699 3.1699 3.3273 3.3273 3.5493 3.5493 3.6549 3.6549 3.7986 3.7986 3.8649 3.8649 3.9695 3.9695 4.3470 4.3470 5.4539 5.4539 5.6684 5.6684 5.9222 5.9222 8.8513 8.8513 9.6503 9.6503 10.1497 10.1497 10.4372 10.4372 14.2265 14.2265 14.5754 14.5754 18.6593 18.6593 k =-0.1002 0.1520 0.9089 ( 2048 PWs) bands (ev): 2.3894 2.3894 2.7872 2.7872 2.8484 2.8484 2.8719 2.8719 3.1650 3.1650 3.3236 3.3236 3.5565 3.5565 3.6449 3.6449 3.8021 3.8021 3.8684 3.8684 3.9820 3.9820 4.3503 4.3503 5.4617 5.4617 5.6676 5.6676 5.9188 5.9188 8.7869 8.7869 9.6928 9.6928 10.0244 10.0244 10.3652 10.3652 14.4253 14.4253 14.7653 14.7653 18.7010 18.7010 k =-0.1085 0.1647 0.9089 ( 2048 PWs) bands (ev): 2.3904 2.3904 2.7838 2.7838 2.8423 2.8423 2.8712 2.8712 3.1597 3.1597 3.3206 3.3206 3.5637 3.5637 3.6348 3.6348 3.8055 3.8055 3.8723 3.8723 3.9946 3.9946 4.3539 4.3539 5.4699 5.4699 5.6666 5.6666 5.9156 5.9156 8.7139 8.7139 9.7205 9.7205 9.9164 9.9164 10.3057 10.3057 14.6279 14.6279 14.9592 14.9592 18.7457 18.7457 k =-0.1085 0.1647 0.9089 ( 2048 PWs) bands (ev): 2.3904 2.3904 2.7838 2.7838 2.8423 2.8423 2.8712 2.8712 3.1597 3.1597 3.3206 3.3206 3.5637 3.5637 3.6348 3.6348 3.8055 3.8055 3.8723 3.8723 3.9946 3.9946 4.3539 4.3539 5.4699 5.4699 5.6666 5.6666 5.9156 5.9156 8.7139 8.7139 9.7205 9.7205 9.9164 9.9164 10.3057 10.3057 14.6279 14.6279 14.9592 14.9592 18.7457 18.7457 k =-0.1146 0.1740 0.8977 ( 2048 PWs) bands (ev): 2.3910 2.3910 2.7808 2.7808 2.8377 2.8377 2.8708 2.8708 3.1551 3.1551 3.3188 3.3188 3.5694 3.5694 3.6278 3.6278 3.8079 3.8079 3.8756 3.8756 4.0041 4.0041 4.3569 4.3569 5.4765 5.4765 5.6659 5.6659 5.9132 5.9132 8.6498 8.6498 9.6926 9.6926 9.8654 9.8654 10.3000 10.3000 14.7793 14.7793 15.1044 15.1044 18.7659 18.7659 k =-0.1207 0.1833 0.8866 ( 2050 PWs) bands (ev): 2.3915 2.3915 2.7772 2.7772 2.8327 2.8327 2.8705 2.8705 3.1492 3.1492 3.3169 3.3169 3.5757 3.5757 3.6218 3.6218 3.8099 3.8099 3.8796 3.8796 4.0143 4.0143 4.3601 4.3601 5.4834 5.4834 5.6651 5.6651 5.9107 5.9107 8.5750 8.5750 9.6197 9.6197 9.8090 9.8090 10.3651 10.3651 14.9339 14.9339 15.2530 15.2530 18.7640 18.7640 k =-0.1269 0.1926 0.8755 ( 2048 PWs) bands (ev): 2.3921 2.3921 2.7731 2.7731 2.8276 2.8276 2.8701 2.8701 3.1422 3.1422 3.3148 3.3148 3.5821 3.5821 3.6176 3.6176 3.8119 3.8119 3.8843 3.8843 4.0249 4.0249 4.3634 4.3634 5.4909 5.4909 5.6643 5.6643 5.9081 5.9081 8.4943 8.4943 9.5322 9.5322 9.7318 9.7318 10.4812 10.4812 15.0916 15.0916 15.4047 15.4047 18.7471 18.7471 k =-0.1330 0.2018 0.8644 ( 2052 PWs) bands (ev): 2.3926 2.3926 2.7685 2.7685 2.8223 2.8223 2.8695 2.8695 3.1344 3.1344 3.3122 3.3122 3.5874 3.5874 3.6162 3.6162 3.8136 3.8136 3.8894 3.8894 4.0361 4.0361 4.3670 4.3670 5.4987 5.4987 5.6636 5.6636 5.9053 5.9053 8.4109 8.4109 9.4411 9.4411 9.6427 9.6427 10.6258 10.6258 15.2519 15.2519 15.5595 15.5595 18.7198 18.7198 k =-0.1391 0.2111 0.8533 ( 2055 PWs) bands (ev): 2.3930 2.3930 2.7637 2.7637 2.8169 2.8169 2.8685 2.8685 3.1258 3.1258 3.3089 3.3089 3.5903 3.5903 3.6192 3.6192 3.8152 3.8152 3.8950 3.8950 4.0477 4.0477 4.3707 4.3707 5.5070 5.5070 5.6629 5.6629 5.9025 5.9025 8.3264 8.3264 9.3497 9.3497 9.5487 9.5487 10.7867 10.7867 15.4148 15.4148 15.7171 15.7171 18.6854 18.6854 k =-0.1452 0.2204 0.8421 ( 2057 PWs) bands (ev): 2.3933 2.3933 2.7586 2.7586 2.8114 2.8114 2.8672 2.8672 3.1167 3.1167 3.3049 3.3049 3.5912 3.5912 3.6262 3.6262 3.8169 3.8169 3.9010 3.9010 4.0596 4.0596 4.3745 4.3745 5.5157 5.5157 5.6624 5.6624 5.8997 5.8997 8.2421 8.2421 9.2593 9.2593 9.4532 9.4532 10.9583 10.9583 15.5799 15.5799 15.8774 15.8774 18.6467 18.6467 k =-0.1513 0.2297 0.8310 ( 2058 PWs) bands (ev): 2.3936 2.3936 2.7534 2.7534 2.8059 2.8059 2.8656 2.8656 3.1071 3.1071 3.3002 3.3002 3.5915 3.5915 3.6355 3.6355 3.8188 3.8188 3.9074 3.9074 4.0718 4.0718 4.3783 4.3783 5.5247 5.5247 5.6622 5.6622 5.8968 5.8968 8.1588 8.1588 9.1704 9.1704 9.3579 9.3579 11.1375 11.1375 15.7468 15.7468 16.0403 16.0403 18.6057 18.6057 k =-0.1574 0.2390 0.8199 ( 2063 PWs) bands (ev): 2.3937 2.3937 2.7481 2.7481 2.8003 2.8003 2.8634 2.8634 3.0971 3.0971 3.2947 3.2947 3.5922 3.5922 3.6461 3.6461 3.8210 3.8210 3.9141 3.9141 4.0843 4.0843 4.3822 4.3822 5.5340 5.5340 5.6623 5.6623 5.8940 5.8940 8.0770 8.0770 9.0834 9.0834 9.2637 9.2637 11.3227 11.3227 15.9152 15.9152 16.2054 16.2054 18.5639 18.5639 k =-0.1636 0.2483 0.8088 ( 2066 PWs) bands (ev): 2.3938 2.3938 2.7427 2.7427 2.7948 2.7948 2.8608 2.8608 3.0867 3.0867 3.2884 3.2884 3.5939 3.5939 3.6571 3.6571 3.8236 3.8236 3.9210 3.9210 4.0970 4.0970 4.3861 4.3861 5.5435 5.5435 5.6627 5.6627 5.8911 5.8911 7.9971 7.9971 8.9984 8.9984 9.1711 9.1711 11.5129 11.5129 16.0846 16.0846 16.3726 16.3726 18.5229 18.5229 k =-0.1697 0.2576 0.7977 ( 2070 PWs) bands (ev): 2.3937 2.3937 2.7374 2.7374 2.7893 2.7893 2.8578 2.8578 3.0761 3.0761 3.2816 3.2816 3.5967 3.5967 3.6683 3.6683 3.8267 3.8267 3.9281 3.9281 4.1098 4.1098 4.3900 4.3900 5.5530 5.5530 5.6638 5.6638 5.8883 5.8883 7.9194 7.9194 8.9156 8.9156 9.0806 9.0806 11.7074 11.7074 16.2543 16.2543 16.5416 16.5416 18.4836 18.4836 k =-0.1758 0.2668 0.7866 ( 2072 PWs) bands (ev): 2.3935 2.3935 2.7321 2.7321 2.7839 2.7839 2.8544 2.8544 3.0654 3.0654 3.2742 3.2742 3.6007 3.6007 3.6791 3.6791 3.8305 3.8305 3.9355 3.9355 4.1227 4.1227 4.3939 4.3939 5.5626 5.5626 5.6654 5.6654 5.8857 5.8857 7.8441 7.8441 8.8352 8.8352 8.9923 8.9923 11.9057 11.9057 16.4233 16.4233 16.7119 16.7119 18.4472 18.4472 k =-0.1819 0.2761 0.7754 ( 2066 PWs) bands (ev): 2.3933 2.3933 2.7270 2.7270 2.7786 2.7786 2.8507 2.8507 3.0545 3.0545 3.2665 3.2665 3.6059 3.6059 3.6895 3.6895 3.8351 3.8351 3.9429 3.9429 4.1356 4.1356 4.3977 4.3977 5.5720 5.5720 5.6679 5.6679 5.8831 5.8831 7.7714 7.7714 8.7572 8.7572 8.9064 8.9064 12.1074 12.1074 16.5906 16.5906 16.8832 16.8832 18.4148 18.4148 k =-0.1880 0.2854 0.7643 ( 2068 PWs) bands (ev): 2.3928 2.3928 2.7219 2.7219 2.7734 2.7734 2.8466 2.8466 3.0435 3.0435 3.2585 3.2585 3.6120 3.6120 3.6990 3.6990 3.8404 3.8404 3.9505 3.9505 4.1484 4.1484 4.4015 4.4015 5.5810 5.5810 5.6712 5.6712 5.8808 5.8808 7.7015 7.7015 8.6819 8.6819 8.8230 8.8230 12.3122 12.3122 16.7543 16.7543 17.0548 17.0548 18.3876 18.3876 k =-0.1941 0.2947 0.7532 ( 2070 PWs) bands (ev): 2.3924 2.3924 2.7170 2.7170 2.7683 2.7683 2.8424 2.8424 3.0325 3.0325 3.2502 3.2502 3.6190 3.6190 3.7076 3.7076 3.8466 3.8466 3.9581 3.9581 4.1610 4.1610 4.4051 4.4051 5.5895 5.5895 5.6756 5.6756 5.8786 5.8786 7.6344 7.6344 8.6092 8.6092 8.7424 8.7424 12.5200 12.5200 16.9121 16.9121 17.2258 17.2258 18.3671 18.3671 k =-0.2003 0.3040 0.7421 ( 2071 PWs) bands (ev): 2.3918 2.3918 2.7122 2.7122 2.7633 2.7633 2.8380 2.8380 3.0216 3.0216 3.2419 3.2419 3.6269 3.6269 3.7151 3.7151 3.8535 3.8535 3.9658 3.9658 4.1734 4.1734 4.4087 4.4087 5.5973 5.5973 5.6811 5.6811 5.8768 5.8768 7.5702 7.5702 8.5393 8.5393 8.6646 8.6646 12.7304 12.7304 17.0608 17.0608 17.3950 17.3950 18.3551 18.3551 k =-0.2064 0.3133 0.7310 ( 2071 PWs) bands (ev): 2.3911 2.3911 2.7077 2.7077 2.7586 2.7586 2.8335 2.8335 3.0108 3.0108 3.2336 3.2336 3.6354 3.6354 3.7217 3.7217 3.8612 3.8612 3.9735 3.9735 4.1855 4.1855 4.4121 4.4121 5.6044 5.6044 5.6876 5.6876 5.8753 5.8753 7.5092 7.5092 8.4723 8.4723 8.5898 8.5898 12.9432 12.9432 17.1963 17.1963 17.5602 17.5602 18.3542 18.3542 k =-0.2125 0.3226 0.7198 ( 2076 PWs) bands (ev): 2.3903 2.3903 2.7033 2.7033 2.7539 2.7539 2.8290 2.8290 3.0002 3.0002 3.2253 3.2253 3.6442 3.6442 3.7274 3.7274 3.8692 3.8692 3.9812 3.9812 4.1971 4.1971 4.4154 4.4154 5.6107 5.6107 5.6950 5.6950 5.8743 5.8743 7.4512 7.4512 8.4083 8.4083 8.5182 8.5182 13.1581 13.1581 17.3138 17.3138 17.7175 17.7175 18.3676 18.3676 k =-0.2186 0.3318 0.7087 ( 2079 PWs) bands (ev): 2.3895 2.3895 2.6993 2.6993 2.7494 2.7494 2.8246 2.8246 2.9898 2.9898 3.2172 3.2172 3.6534 3.6534 3.7323 3.7323 3.8775 3.8775 3.9889 3.9889 4.2084 4.2084 4.4186 4.4186 5.6164 5.6164 5.7030 5.7030 5.8739 5.8739 7.3965 7.3965 8.3475 8.3475 8.4498 8.4498 13.3750 13.3750 17.4094 17.4094 17.8598 17.8598 18.4014 18.4014 k =-0.2247 0.3411 0.6976 ( 2079 PWs) bands (ev): 2.3887 2.3887 2.6954 2.6954 2.7452 2.7452 2.8204 2.8204 2.9798 2.9798 3.2093 3.2093 3.6627 3.6627 3.7366 3.7366 3.8859 3.8859 3.9965 3.9965 4.2190 4.2190 4.4216 4.4216 5.6216 5.6216 5.7114 5.7114 5.8741 5.8741 7.3451 7.3451 8.2899 8.2899 8.3849 8.3849 13.5936 13.5936 17.4811 17.4811 17.9754 17.9754 18.4649 18.4649 k =-0.2308 0.3504 0.6865 ( 2079 PWs) bands (ev): 2.3879 2.3879 2.6919 2.6919 2.7411 2.7411 2.8163 2.8163 2.9702 2.9702 3.2018 3.2018 3.6717 3.6717 3.7405 3.7405 3.8941 3.8941 4.0041 4.0041 4.2291 4.2291 4.4245 4.4245 5.6263 5.6263 5.7196 5.7196 5.8752 5.8752 7.2971 7.2971 8.2358 8.2358 8.3237 8.3237 13.8134 13.8134 17.5299 17.5299 18.0542 18.0542 18.5658 18.5658 k =-0.2370 0.3597 0.6754 ( 2081 PWs) bands (ev): 2.3870 2.3870 2.6885 2.6885 2.7373 2.7373 2.8125 2.8125 2.9611 2.9611 3.1946 3.1946 3.6804 3.6804 3.7442 3.7442 3.9019 3.9019 4.0114 4.0114 4.2385 4.2385 4.4273 4.4273 5.6306 5.6306 5.7275 5.7275 5.8770 5.8770 7.2526 7.2526 8.1851 8.1851 8.2663 8.2663 14.0342 14.0342 17.5592 17.5592 18.0989 18.0989 18.6999 18.6999 k =-0.2431 0.3690 0.6642 ( 2083 PWs) bands (ev): 2.3861 2.3861 2.6855 2.6855 2.7337 2.7337 2.8089 2.8089 2.9525 2.9525 3.1879 3.1879 3.6885 3.6885 3.7478 3.7478 3.9092 3.9092 4.0186 4.0186 4.2472 4.2472 4.4298 4.4298 5.6347 5.6347 5.7346 5.7346 5.8798 5.8798 7.2116 7.2116 8.1381 8.1381 8.2130 8.2130 14.2552 14.2552 17.5732 17.5732 18.1205 18.1205 18.8539 18.8539 k =-0.2492 0.3783 0.6531 ( 2081 PWs) bands (ev): 2.3852 2.3852 2.6828 2.6828 2.7303 2.7303 2.8057 2.8057 2.9444 2.9444 3.1817 3.1817 3.6958 3.6958 3.7516 3.7516 3.9160 3.9160 4.0255 4.0255 4.2552 4.2552 4.4323 4.4323 5.6386 5.6386 5.7408 5.7408 5.8835 5.8835 7.1743 7.1743 8.0949 8.0949 8.1639 8.1639 14.4760 14.4760 17.5753 17.5753 18.1288 18.1288 19.0127 19.0127 k =-0.2553 0.3875 0.6420 ( 2079 PWs) bands (ev): 2.3844 2.3844 2.6804 2.6804 2.7273 2.7273 2.8028 2.8028 2.9371 2.9371 3.1760 3.1760 3.7021 3.7021 3.7556 3.7556 3.9220 3.9220 4.0319 4.0319 4.2623 4.2623 4.4345 4.4345 5.6422 5.6422 5.7460 5.7460 5.8879 5.8879 7.1407 7.1407 8.0556 8.0556 8.1193 8.1193 14.6955 14.6955 17.5678 17.5678 18.1295 18.1295 19.1435 19.1435 k =-0.2614 0.3968 0.6309 ( 2077 PWs) bands (ev): 2.3836 2.3836 2.6783 2.6783 2.7246 2.7246 2.8003 2.8003 2.9304 2.9304 3.1708 3.1708 3.7073 3.7073 3.7596 3.7596 3.9273 3.9273 4.0380 4.0380 4.2686 4.2686 4.4365 4.4365 5.6456 5.6456 5.7501 5.7501 5.8928 5.8928 7.1108 7.1108 8.0204 8.0204 8.0794 8.0794 14.9124 14.9124 17.5520 17.5520 18.1256 18.1256 19.1298 19.1298 k =-0.2675 0.4061 0.6198 ( 2081 PWs) bands (ev): 2.3829 2.3829 2.6763 2.6763 2.7220 2.7220 2.7980 2.7980 2.9245 2.9245 3.1663 3.1663 3.7114 3.7114 3.7637 3.7637 3.9319 3.9319 4.0434 4.0434 4.2741 4.2741 4.4383 4.4383 5.6488 5.6488 5.7533 5.7533 5.8980 5.8980 7.0847 7.0847 7.9894 7.9894 8.0445 8.0445 15.1249 15.1249 17.5277 17.5277 18.1188 18.1188 18.9772 18.9772 k =-0.2737 0.4154 0.6086 ( 2083 PWs) bands (ev): 2.3823 2.3823 2.6748 2.6748 2.7199 2.7199 2.7962 2.7962 2.9194 2.9194 3.1624 3.1624 3.7146 3.7146 3.7677 3.7677 3.9357 3.9357 4.0481 4.0481 4.2787 4.2787 4.4398 4.4398 5.6515 5.6515 5.7556 5.7556 5.9032 5.9032 7.0625 7.0625 7.9628 7.9628 8.0146 8.0146 15.3299 15.3299 17.4943 17.4943 18.1097 18.1097 18.8057 18.8057 k =-0.2798 0.4247 0.5975 ( 2083 PWs) bands (ev): 2.3817 2.3817 2.6735 2.6735 2.7181 2.7181 2.7947 2.7947 2.9152 2.9152 3.1592 3.1592 3.7170 3.7170 3.7714 3.7714 3.9388 3.9388 4.0521 4.0521 4.2825 4.2825 4.4411 4.4411 5.6539 5.6539 5.7573 5.7573 5.9079 5.9079 7.0443 7.0443 7.9407 7.9407 7.9900 7.9900 15.5232 15.5232 17.4508 17.4508 18.0987 18.0987 18.6508 18.6508 k =-0.2859 0.4340 0.5864 ( 2081 PWs) bands (ev): 2.3813 2.3813 2.6725 2.6725 2.7168 2.7168 2.7935 2.7935 2.9119 2.9119 3.1567 3.1567 3.7187 3.7187 3.7745 3.7745 3.9412 3.9412 4.0553 4.0553 4.2855 4.2855 4.4422 4.4422 5.6558 5.6558 5.7584 5.7584 5.9120 5.9120 7.0301 7.0301 7.9233 7.9233 7.9708 7.9708 15.6975 15.6975 17.3981 17.3981 18.0859 18.0859 18.5260 18.5260 k =-0.2920 0.4433 0.5753 ( 2077 PWs) bands (ev): 2.3811 2.3811 2.6719 2.6719 2.7158 2.7158 2.7927 2.7927 2.9095 2.9095 3.1549 3.1549 3.7199 3.7199 3.7769 3.7769 3.9429 3.9429 4.0577 4.0577 4.2876 4.2876 4.4430 4.4430 5.6573 5.6573 5.7591 5.7591 5.9150 5.9150 7.0199 7.0199 7.9108 7.9108 7.9570 7.9570 15.8420 15.8420 17.3424 17.3424 18.0728 18.0728 18.4380 18.4380 k =-0.2981 0.4525 0.5642 ( 2078 PWs) bands (ev): 2.3809 2.3809 2.6715 2.6715 2.7152 2.7152 2.7922 2.7922 2.9080 2.9080 3.1538 3.1538 3.7205 3.7205 3.7783 3.7783 3.9439 3.9439 4.0591 4.0591 4.2888 4.2888 4.4434 4.4434 5.6582 5.6582 5.7594 5.7594 5.9170 5.9170 7.0138 7.0138 7.9032 7.9032 7.9487 7.9487 15.9406 15.9406 17.2970 17.2970 18.0624 18.0624 18.3873 18.3873 k =-0.3043 0.4618 0.5530 ( 2080 PWs) bands (ev): 2.3808 2.3808 2.6714 2.6714 2.7150 2.7150 2.7920 2.7920 2.9075 2.9075 3.1534 3.1534 3.7207 3.7207 3.7788 3.7788 3.9442 3.9442 4.0595 4.0595 4.2892 4.2892 4.4436 4.4436 5.6585 5.6585 5.7595 5.7595 5.9176 5.9176 7.0117 7.0117 7.9007 7.9007 7.9460 7.9460 15.9761 15.9761 17.2790 17.2790 18.0583 18.0583 18.3710 18.3710 k =-0.3043 0.4618 0.5530 ( 2080 PWs) bands (ev): 2.3808 2.3808 2.6714 2.6714 2.7150 2.7150 2.7920 2.7920 2.9075 2.9075 3.1534 3.1534 3.7207 3.7207 3.7788 3.7788 3.9442 3.9442 4.0595 4.0595 4.2892 4.2892 4.4436 4.4436 5.6585 5.6585 5.7595 5.7595 5.9176 5.9176 7.0117 7.0117 7.9007 7.9007 7.9460 7.9460 15.9761 15.9761 17.2790 17.2790 18.0583 18.0583 18.3710 18.3710 k =-0.2980 0.4524 0.5418 ( 2070 PWs) bands (ev): 2.3885 2.3885 2.6703 2.6703 2.7151 2.7151 2.7911 2.7911 2.9029 2.9029 3.1655 3.1655 3.7152 3.7152 3.7679 3.7679 3.9435 3.9435 4.0605 4.0605 4.2909 4.2909 4.4396 4.4396 5.6471 5.6471 5.7580 5.7580 5.9164 5.9164 7.0479 7.0479 7.8341 7.8341 8.0513 8.0513 16.1188 16.1188 17.1908 17.1908 17.9304 17.9304 18.3512 18.3512 k =-0.2918 0.4430 0.5305 ( 2084 PWs) bands (ev): 2.3961 2.3961 2.6697 2.6697 2.7155 2.7155 2.7903 2.7903 2.8987 2.8987 3.1772 3.1772 3.7083 3.7083 3.7568 3.7568 3.9419 3.9419 4.0610 4.0610 4.2926 4.2926 4.4353 4.4353 5.6332 5.6332 5.7565 5.7565 5.9146 5.9146 7.0452 7.0452 7.8060 7.8060 8.1695 8.1695 16.2629 16.2629 17.0882 17.0882 17.7932 17.7932 18.3633 18.3633 k =-0.2856 0.4336 0.5192 ( 2088 PWs) bands (ev): 2.4037 2.4037 2.6696 2.6696 2.7165 2.7165 2.7901 2.7901 2.8953 2.8953 3.1886 3.1886 3.7005 3.7005 3.7457 3.7457 3.9397 3.9397 4.0613 4.0613 4.2943 4.2943 4.4309 4.4309 5.6168 5.6168 5.7551 5.7551 5.9125 5.9125 7.0000 7.0000 7.8296 7.8296 8.2916 8.2916 16.4070 16.4070 16.9772 16.9772 17.6533 17.6533 18.3963 18.3963 k =-0.2794 0.4241 0.5079 ( 2088 PWs) bands (ev): 2.4114 2.4114 2.6702 2.6702 2.7181 2.7181 2.7905 2.7905 2.8927 2.8927 3.1995 3.1995 3.6919 3.6919 3.7349 3.7349 3.9368 3.9368 4.0612 4.0612 4.2958 4.2958 4.4263 4.4263 5.5974 5.5974 5.7536 5.7536 5.9101 5.9101 6.9227 6.9227 7.8948 7.8948 8.4172 8.4172 16.5473 16.5473 16.8644 16.8644 17.5150 17.5150 18.4433 18.4433 k =-0.2732 0.4147 0.4966 ( 2076 PWs) bands (ev): 2.4191 2.4191 2.6713 2.6713 2.7203 2.7203 2.7915 2.7915 2.8908 2.8908 3.2096 3.2096 3.6827 3.6827 3.7245 3.7245 3.9333 3.9333 4.0610 4.0610 4.2969 4.2969 4.4218 4.4218 5.5747 5.5747 5.7522 5.7522 5.9073 5.9073 6.8277 6.8277 7.9878 7.9878 8.5462 8.5462 16.6524 16.6524 16.7810 16.7810 17.3823 17.3823 18.5001 18.5001 k =-0.2670 0.4053 0.4853 ( 2074 PWs) bands (ev): 2.4268 2.4268 2.6728 2.6728 2.7229 2.7229 2.7928 2.7928 2.8898 2.8898 3.2189 3.2189 3.6730 3.6730 3.7143 3.7143 3.9291 3.9291 4.0603 4.0603 4.2975 4.2975 4.4173 4.4173 5.5481 5.5481 5.7506 5.7506 5.9043 5.9043 6.7257 6.7257 8.0986 8.0986 8.6785 8.6785 16.5907 16.5907 16.8503 16.8503 17.2660 17.2660 18.5641 18.5641 k =-0.2608 0.3959 0.4740 ( 2078 PWs) bands (ev): 2.4345 2.4345 2.6747 2.6747 2.7260 2.7260 2.7945 2.7945 2.8897 2.8897 3.2271 3.2271 3.6632 3.6632 3.7041 3.7041 3.9243 3.9243 4.0592 4.0592 4.2974 4.2974 4.4128 4.4128 5.5169 5.5169 5.7489 5.7489 5.9009 5.9009 6.6230 6.6230 8.2213 8.2213 8.8141 8.8141 16.4758 16.4758 16.9167 16.9167 17.2093 17.2093 18.6337 18.6337 k =-0.2546 0.3864 0.4628 ( 2074 PWs) bands (ev): 2.4422 2.4422 2.6771 2.6771 2.7296 2.7296 2.7966 2.7966 2.8906 2.8906 3.2342 3.2342 3.6537 3.6537 3.6941 3.6941 3.9191 3.9191 4.0577 4.0577 4.2965 4.2965 4.4087 4.4087 5.4806 5.4806 5.7470 5.7470 5.8972 5.8972 6.5237 6.5237 8.3529 8.3529 8.9529 8.9529 16.3565 16.3565 16.8677 16.8677 17.2766 17.2766 18.7071 18.7071 k =-0.2484 0.3770 0.4515 ( 2074 PWs) bands (ev): 2.4498 2.4498 2.6799 2.6799 2.7336 2.7336 2.7990 2.7990 2.8924 2.8924 3.2400 3.2400 3.6446 3.6446 3.6840 3.6840 3.9133 3.9133 4.0559 4.0559 4.2945 4.2945 4.4048 4.4048 5.4383 5.4383 5.7447 5.7447 5.8932 5.8932 6.4306 6.4306 8.4913 8.4913 9.0949 9.0949 16.2374 16.2374 16.7596 16.7596 17.4077 17.4077 18.7828 18.7828 k =-0.2422 0.3676 0.4402 ( 2070 PWs) bands (ev): 2.4575 2.4575 2.6831 2.6831 2.7380 2.7380 2.8017 2.8017 2.8952 2.8952 3.2445 3.2445 3.6363 3.6363 3.6738 3.6738 3.9072 3.9072 4.0537 4.0537 4.2915 4.2915 4.4012 4.4012 5.3895 5.3895 5.7420 5.7420 5.8889 5.8889 6.3456 6.3456 8.6354 8.6354 9.2401 9.2401 16.1197 16.1197 16.6382 16.6382 17.5555 17.5555 18.8579 18.8579 k =-0.2359 0.3582 0.4289 ( 2070 PWs) bands (ev): 2.4652 2.4652 2.6866 2.6866 2.7427 2.7427 2.8045 2.8045 2.8990 2.8990 3.2478 3.2478 3.6288 3.6288 3.6635 3.6635 3.9006 3.9006 4.0510 4.0510 4.2873 4.2873 4.3979 4.3979 5.3340 5.3340 5.7387 5.7387 5.8843 5.8843 6.2697 6.2697 8.7844 8.7844 9.3883 9.3883 16.0039 16.0039 16.5142 16.5142 17.7082 17.7082 18.9265 18.9265 k =-0.2297 0.3487 0.4176 ( 2066 PWs) bands (ev): 2.4729 2.4729 2.6905 2.6905 2.7478 2.7478 2.8075 2.8075 2.9039 2.9039 3.2499 3.2499 3.6222 3.6222 3.6532 3.6532 3.8937 3.8937 4.0479 4.0479 4.2819 4.2819 4.3950 4.3950 5.2717 5.2717 5.7347 5.7347 5.8794 5.8794 6.2037 6.2037 8.9377 8.9377 9.5397 9.5397 15.8904 15.8904 16.3907 16.3907 17.8614 17.8614 18.9744 18.9744 k =-0.2235 0.3393 0.4063 ( 2066 PWs) bands (ev): 2.4806 2.4806 2.6948 2.6948 2.7532 2.7532 2.8105 2.8105 2.9098 2.9098 3.2507 3.2507 3.6164 3.6164 3.6427 3.6427 3.8864 3.8864 4.0444 4.0444 4.2753 4.2753 4.3922 4.3922 5.2032 5.2032 5.7299 5.7299 5.8742 5.8742 6.1476 6.1476 9.0952 9.0952 9.6940 9.6940 15.7794 15.7794 16.2689 16.2689 18.0114 18.0114 18.9782 18.9790 k =-0.2173 0.3299 0.3950 ( 2070 PWs) bands (ev): 2.4882 2.4882 2.6993 2.6993 2.7587 2.7587 2.8134 2.8134 2.9168 2.9168 3.2505 3.2505 3.6112 3.6112 3.6323 3.6323 3.8789 3.8789 4.0405 4.0405 4.2674 4.2674 4.3896 4.3896 5.1296 5.1296 5.7242 5.7242 5.8687 5.8687 6.1008 6.1008 9.2563 9.2563 9.8513 9.8513 15.6709 15.6709 16.1493 16.1493 18.1526 18.1526 18.8910 18.8910 k =-0.2111 0.3205 0.3837 ( 2070 PWs) bands (ev): 2.4958 2.4958 2.7040 2.7040 2.7645 2.7645 2.8163 2.8163 2.9247 2.9247 3.2494 3.2494 3.6066 3.6066 3.6222 3.6222 3.8711 3.8711 4.0363 4.0363 4.2583 4.2583 4.3870 4.3870 5.0520 5.0520 5.7174 5.7174 5.8629 5.8629 6.0625 6.0625 9.4210 9.4210 10.0116 10.0116 15.5653 15.5653 16.0322 16.0322 18.2738 18.2738 18.7900 18.7900 k =-0.2049 0.3110 0.3725 ( 2074 PWs) bands (ev): 2.5033 2.5033 2.7090 2.7090 2.7703 2.7703 2.8192 2.8192 2.9336 2.9336 3.2477 3.2477 3.6017 3.6017 3.6131 3.6131 3.8631 3.8631 4.0318 4.0318 4.2479 4.2479 4.3842 4.3842 4.9721 4.9721 5.7097 5.7097 5.8567 5.8567 6.0315 6.0315 9.5890 9.5890 10.1747 10.1747 15.4624 15.4624 15.9178 15.9178 18.3535 18.3535 18.6915 18.6915 k =-0.1987 0.3016 0.3612 ( 2074 PWs) bands (ev): 2.5109 2.5109 2.7142 2.7142 2.7762 2.7762 2.8219 2.8219 2.9434 2.9434 3.2455 3.2455 3.5951 3.5951 3.6063 3.6063 3.8548 3.8548 4.0268 4.0268 4.2361 4.2361 4.3811 4.3811 4.8913 4.8913 5.7010 5.7010 5.8503 5.8503 6.0068 6.0068 9.7602 9.7602 10.3406 10.3406 15.3625 15.3625 15.8063 15.8063 18.3707 18.3707 18.5958 18.5958 k =-0.1925 0.2922 0.3499 ( 2070 PWs) bands (ev): 2.5183 2.5183 2.7197 2.7197 2.7822 2.7822 2.8244 2.8244 2.9540 2.9540 3.2430 3.2430 3.5865 3.5865 3.6023 3.6023 3.8463 3.8463 4.0216 4.0216 4.2228 4.2228 4.3773 4.3773 4.8111 4.8111 5.6915 5.6915 5.8437 5.8437 5.9874 5.9874 9.9345 9.9345 10.5093 10.5093 15.2656 15.2656 15.6978 15.6978 18.3340 18.3340 18.5029 18.5029 k =-0.1863 0.2828 0.3386 ( 2066 PWs) bands (ev): 2.5256 2.5256 2.7253 2.7253 2.7881 2.7881 2.8269 2.8269 2.9654 2.9654 3.2405 3.2405 3.5771 3.5771 3.5996 3.5996 3.8376 3.8376 4.0161 4.0161 4.2077 4.2077 4.3726 4.3726 4.7331 4.7331 5.6812 5.6812 5.8369 5.8369 5.9722 5.9722 10.1116 10.1116 10.6806 10.6806 15.1717 15.1717 15.5924 15.5924 18.2681 18.2681 18.4130 18.4130 k =-0.1801 0.2733 0.3273 ( 2066 PWs) bands (ev): 2.5327 2.5327 2.7308 2.7308 2.7938 2.7938 2.8293 2.8293 2.9775 2.9775 3.2380 3.2380 3.5678 3.5678 3.5976 3.5976 3.8285 3.8285 4.0102 4.0102 4.1903 4.1903 4.3663 4.3663 4.6591 4.6591 5.6703 5.6703 5.8298 5.8298 5.9604 5.9604 10.2915 10.2915 10.8545 10.8545 15.0808 15.0808 15.4903 15.4903 18.1890 18.1890 18.3259 18.3259 k =-0.1739 0.2639 0.3160 ( 2064 PWs) bands (ev): 2.5397 2.5397 2.7365 2.7365 2.7993 2.7993 2.8316 2.8316 2.9902 2.9902 3.2359 3.2359 3.5584 3.5584 3.5958 3.5958 3.8190 3.8190 4.0040 4.0040 4.1700 4.1700 4.3576 4.3576 4.5915 4.5915 5.6590 5.6590 5.8227 5.8227 5.9514 5.9514 10.4741 10.4741 11.0309 11.0309 14.9930 14.9930 15.3915 15.3915 18.1043 18.1043 18.2419 18.2419 k =-0.1676 0.2545 0.3047 ( 2058 PWs) bands (ev): 2.5465 2.5465 2.7421 2.7421 2.8045 2.8045 2.8339 2.8339 3.0034 3.0034 3.2342 3.2342 3.5496 3.5496 3.5942 3.5942 3.8092 3.8092 3.9976 3.9976 4.1460 4.1460 4.3454 4.3454 4.5329 4.5329 5.6474 5.6474 5.8154 5.8154 5.9445 5.9445 10.6592 10.6592 11.2096 11.2096 14.9083 14.9083 15.2963 15.2963 18.0176 18.0176 18.1608 18.1608 k =-0.1614 0.2451 0.2935 ( 2062 PWs) bands (ev): 2.5530 2.5530 2.7475 2.7475 2.8092 2.8092 2.8363 2.8363 3.0170 3.0170 3.2329 3.2329 3.5411 3.5411 3.5926 3.5926 3.7987 3.7987 3.9907 3.9907 4.1173 4.1173 4.3281 4.3281 4.4862 4.4862 5.6356 5.6356 5.8081 5.8081 5.9392 5.9392 10.8466 10.8466 11.3906 11.3906 14.8267 14.8267 15.2047 15.2047 17.9308 17.9308 18.0826 18.0826 k =-0.1552 0.2356 0.2822 ( 2062 PWs) bands (ev): 2.5592 2.5592 2.7527 2.7527 2.8135 2.8135 2.8389 2.8389 3.0309 3.0309 3.2322 3.2322 3.5333 3.5333 3.5909 3.5909 3.7874 3.7874 3.9833 3.9833 4.0837 4.0837 4.3058 4.3058 4.4527 4.4527 5.6237 5.6237 5.8008 5.8008 5.9353 5.9353 11.0363 11.0363 11.5735 11.5735 14.7484 14.7484 15.1170 15.1170 17.8449 17.8449 18.0075 18.0075 k =-0.1490 0.2262 0.2709 ( 2062 PWs) bands (ev): 2.5652 2.5652 2.7575 2.7575 2.8173 2.8173 2.8417 2.8417 3.0450 3.0450 3.2321 3.2321 3.5260 3.5260 3.5893 3.5893 3.7748 3.7748 3.9750 3.9750 4.0461 4.0461 4.2808 4.2808 4.4303 4.4303 5.6118 5.6118 5.7934 5.7934 5.9324 5.9324 11.2280 11.2280 11.7584 11.7584 14.6733 14.6733 15.0333 15.0333 17.7606 17.7606 17.9353 17.9353 k =-0.1428 0.2168 0.2596 ( 2054 PWs) bands (ev): 2.5708 2.5708 2.7618 2.7618 2.8208 2.8208 2.8449 2.8449 3.0593 3.0593 3.2327 3.2327 3.5194 3.5194 3.5877 3.5877 3.7603 3.7603 3.9638 3.9638 4.0081 4.0081 4.2561 4.2561 4.4153 4.4153 5.5999 5.5999 5.7861 5.7861 5.9303 5.9303 11.4216 11.4216 11.9448 11.9448 14.6015 14.6015 14.9539 14.9539 17.6784 17.6784 17.8662 17.8662 k =-0.1366 0.2074 0.2483 ( 2051 PWs) bands (ev): 2.5760 2.5760 2.7653 2.7653 2.8241 2.8241 2.8482 2.8482 3.0736 3.0736 3.2340 3.2340 3.5135 3.5135 3.5861 3.5861 3.7431 3.7431 3.9425 3.9425 3.9797 3.9797 4.2334 4.2334 4.4045 4.4045 5.5880 5.5880 5.7789 5.7789 5.9289 5.9289 11.6167 11.6167 12.1324 12.1324 14.5331 14.5331 14.8793 14.8793 17.5985 17.5985 17.8000 17.8000 k =-0.1304 0.1979 0.2370 ( 2055 PWs) bands (ev): 2.5808 2.5808 2.7679 2.7679 2.8273 2.8273 2.8516 2.8516 3.0876 3.0876 3.2358 3.2358 3.5083 3.5083 3.5845 3.5845 3.7220 3.7220 3.9097 3.9097 3.9654 3.9654 4.2128 4.2128 4.3959 4.3959 5.5763 5.5763 5.7718 5.7718 5.9279 5.9279 11.8132 11.8132 12.3209 12.3209 14.4682 14.4682 14.8099 14.8099 17.5212 17.5212 17.7369 17.7369 k =-0.1242 0.1885 0.2257 ( 2053 PWs) bands (ev): 2.5852 2.5852 2.7695 2.7695 2.8307 2.8307 2.8550 2.8550 3.1013 3.1013 3.2382 3.2382 3.5038 3.5038 3.5828 3.5828 3.6963 3.6963 3.8772 3.8772 3.9561 3.9561 4.1942 4.1942 4.3886 4.3886 5.5647 5.5647 5.7648 5.7648 5.9273 5.9273 12.0106 12.0106 12.5095 12.5095 14.4069 14.4069 14.7463 14.7463 17.4468 17.4468 17.6767 17.6767 k =-0.1180 0.1791 0.2144 ( 2053 PWs) bands (ev): 2.5891 2.5891 2.7701 2.7701 2.8343 2.8343 2.8585 2.8585 3.1144 3.1144 3.2410 3.2410 3.5001 3.5001 3.5812 3.5812 3.6658 3.6658 3.8499 3.8499 3.9480 3.9480 4.1770 4.1770 4.3820 4.3820 5.5532 5.5532 5.7581 5.7581 5.9270 5.9270 12.2084 12.2084 12.6975 12.6975 14.3496 14.3496 14.6895 14.6895 17.3752 17.3752 17.6195 17.6195 k =-0.1118 0.1697 0.2032 ( 2057 PWs) bands (ev): 2.5925 2.5925 2.7698 2.7698 2.8379 2.8379 2.8621 2.8621 3.1265 3.1265 3.2443 3.2443 3.4969 3.4969 3.5794 3.5794 3.6322 3.6322 3.8282 3.8282 3.9405 3.9405 4.1609 4.1609 4.3757 4.3757 5.5420 5.5420 5.7515 5.7515 5.9269 5.9269 12.4059 12.4059 12.8837 12.8837 14.2965 14.2965 14.6408 14.6408 17.3067 17.3067 17.5653 17.5653 k =-0.1056 0.1602 0.1919 ( 2055 PWs) bands (ev): 2.5954 2.5954 2.7688 2.7688 2.8416 2.8416 2.8657 2.8657 3.1375 3.1375 3.2480 3.2480 3.4945 3.4945 3.5757 3.5757 3.5993 3.5993 3.8114 3.8114 3.9333 3.9333 4.1457 4.1457 4.3696 4.3696 5.5309 5.5309 5.7452 5.7452 5.9270 5.9270 12.6021 12.6021 13.0662 13.0662 14.2483 14.2483 14.6023 14.6023 17.2413 17.2413 17.5141 17.5141 k =-0.0993 0.1508 0.1806 ( 2055 PWs) bands (ev): 2.5978 2.5978 2.7671 2.7671 2.8449 2.8449 2.8696 2.8696 3.1469 3.1469 3.2519 3.2519 3.4926 3.4926 3.5565 3.5565 3.5829 3.5829 3.7982 3.7982 3.9263 3.9263 4.1312 4.1312 4.3637 4.3637 5.5201 5.5201 5.7392 5.7392 5.9271 5.9271 12.7953 12.7953 13.2422 13.2422 14.2062 14.2062 14.5768 14.5768 17.1792 17.1792 17.4658 17.4658 k =-0.0931 0.1414 0.1693 ( 2055 PWs) bands (ev): 2.5997 2.5997 2.7649 2.7649 2.8477 2.8477 2.8737 2.8737 3.1541 3.1541 3.2560 3.2560 3.4911 3.4911 3.5263 3.5263 3.5802 3.5802 3.7875 3.7875 3.9196 3.9196 4.1174 4.1174 4.3577 4.3577 5.5096 5.5096 5.7335 5.7335 5.9274 5.9274 12.9831 12.9831 13.4075 13.4075 14.1722 14.1722 14.5687 14.5687 17.1202 17.1202 17.4205 17.4205 k =-0.0869 0.1320 0.1580 ( 2051 PWs) bands (ev): 2.6010 2.6010 2.7624 2.7624 2.8500 2.8500 2.8782 2.8782 3.1588 3.1588 3.2602 3.2602 3.4893 3.4893 3.4994 3.4994 3.5793 3.5793 3.7787 3.7787 3.9133 3.9133 4.1041 4.1041 4.3518 4.3518 5.4995 5.4995 5.7282 5.7282 5.9277 5.9277 13.1612 13.1612 13.5555 13.5555 14.1508 14.1508 14.5841 14.5841 17.0646 17.0646 17.3782 17.3782 k =-0.0807 0.1225 0.1467 ( 2047 PWs) bands (ev): 2.6018 2.6018 2.7596 2.7596 2.8517 2.8517 2.8830 2.8830 3.1604 3.1604 3.2644 3.2644 3.4738 3.4738 3.4911 3.4911 3.5788 3.5788 3.7713 3.7713 3.9072 3.9072 4.0914 4.0914 4.3459 4.3459 5.4897 5.4897 5.7231 5.7231 5.9280 5.9280 13.3230 13.3230 13.6764 13.6764 14.1511 14.1511 14.6298 14.6298 17.0124 17.0124 17.3387 17.3387 k =-0.0745 0.1131 0.1354 ( 2049 PWs) bands (ev): 2.6021 2.6021 2.7567 2.7567 2.8527 2.8527 2.8878 2.8878 3.1587 3.1587 3.2684 3.2684 3.4561 3.4561 3.4906 3.4906 3.5785 3.5785 3.7650 3.7650 3.9016 3.9016 4.0792 4.0792 4.3400 4.3400 5.4803 5.4803 5.7185 5.7185 5.9284 5.9284 13.4592 13.4592 13.7587 13.7587 14.1882 14.1882 14.7105 14.7105 16.9634 16.9634 17.3022 17.3022 k =-0.0683 0.1037 0.1242 ( 2041 PWs) bands (ev): 2.6019 2.6019 2.7540 2.7540 2.8534 2.8534 2.8927 2.8927 3.1536 3.1536 3.2723 3.2723 3.4437 3.4437 3.4908 3.4908 3.5783 3.5783 3.7597 3.7597 3.8966 3.8966 4.0677 4.0677 4.3342 4.3342 5.4715 5.4715 5.7142 5.7142 5.9287 5.9287 13.5617 13.5617 13.7987 13.7987 14.2744 14.2744 14.8256 14.8256 16.9178 16.9178 17.2686 17.2686 k =-0.0621 0.0943 0.1129 ( 2043 PWs) bands (ev): 2.6013 2.6013 2.7511 2.7511 2.8536 2.8536 2.8974 2.8974 3.1458 3.1458 3.2759 3.2759 3.4364 3.4364 3.4913 3.4913 3.5780 3.5780 3.7550 3.7550 3.8920 3.8920 4.0566 4.0566 4.3285 4.3285 5.4631 5.4631 5.7103 5.7103 5.9291 5.9291 13.6290 13.6290 13.8081 13.8081 14.4043 14.4043 14.9689 14.9689 16.8754 16.8754 17.2378 17.2378 k =-0.0559 0.0848 0.1016 ( 2055 PWs) bands (ev): 2.6003 2.6003 2.7482 2.7482 2.8534 2.8534 2.9019 2.9019 3.1360 3.1360 3.2791 3.2791 3.4333 3.4333 3.4920 3.4920 3.5775 3.5775 3.7508 3.7508 3.8880 3.8880 4.0460 4.0460 4.3229 4.3229 5.4554 5.4554 5.7067 5.7067 5.9294 5.9294 13.6678 13.6678 13.8021 13.8021 14.5635 14.5635 15.1321 15.1321 16.8362 16.8362 17.2098 17.2098 k =-0.0497 0.0754 0.0903 ( 2057 PWs) bands (ev): 2.5991 2.5991 2.7456 2.7456 2.8531 2.8531 2.9062 2.9062 3.1252 3.1252 3.2821 3.2821 3.4337 3.4337 3.4928 3.4928 3.5770 3.5770 3.7472 3.7472 3.8847 3.8847 4.0363 4.0363 4.3177 4.3177 5.4483 5.4483 5.7036 5.7036 5.9297 5.9297 13.6873 13.6873 13.7896 13.7896 14.7395 14.7395 15.3076 15.3076 16.8000 16.8000 17.1845 17.1845 k =-0.0435 0.0660 0.0790 ( 2061 PWs) bands (ev): 2.5976 2.5976 2.7432 2.7432 2.8527 2.8527 2.9101 2.9101 3.1141 3.1141 3.2847 3.2847 3.4365 3.4365 3.4935 3.4935 3.5764 3.5764 3.7439 3.7439 3.8822 3.8822 4.0272 4.0272 4.3128 4.3128 5.4419 5.4419 5.7008 5.7008 5.9300 5.9300 13.6951 13.6951 13.7751 13.7751 14.9244 14.9244 15.4894 15.4894 16.7670 16.7670 17.1618 17.1618 k =-0.0373 0.0566 0.0677 ( 2065 PWs) bands (ev): 2.5961 2.5961 2.7411 2.7411 2.8521 2.8521 2.9136 2.9136 3.1037 3.1037 3.2869 3.2869 3.4408 3.4408 3.4941 3.4941 3.5756 3.5756 3.7411 3.7411 3.8804 3.8804 4.0190 4.0190 4.3083 4.3083 5.4362 5.4362 5.6984 5.6984 5.9302 5.9302 13.6962 13.6962 13.7606 13.7606 15.1129 15.1129 15.6721 15.6721 16.7371 16.7371 17.1415 17.1415 k =-0.0310 0.0471 0.0564 ( 2069 PWs) bands (ev): 2.5945 2.5945 2.7392 2.7392 2.8516 2.8516 2.9166 2.9166 3.0942 3.0942 3.2887 3.2887 3.4460 3.4460 3.4944 3.4944 3.5748 3.5748 3.7385 3.7385 3.8793 3.8793 4.0118 4.0118 4.3043 4.3043 5.4313 5.4313 5.6963 5.6963 5.9304 5.9304 13.6938 13.6938 13.7474 13.7474 15.3011 15.3011 15.8495 15.8495 16.7116 16.7116 17.1232 17.1232 k =-0.0248 0.0377 0.0451 ( 2069 PWs) bands (ev): 2.5931 2.5931 2.7377 2.7377 2.8512 2.8512 2.9192 2.9192 3.0861 3.0861 3.2902 3.2902 3.4514 3.4514 3.4944 3.4944 3.5741 3.5741 3.7362 3.7362 3.8788 3.8788 4.0057 4.0057 4.3009 4.3009 5.4273 5.4273 5.6947 5.6947 5.9306 5.9306 13.6900 13.6900 13.7360 13.7360 15.4858 15.4858 16.0119 16.0119 16.6941 16.6941 17.1061 17.1061 k =-0.0186 0.0283 0.0339 ( 2073 PWs) bands (ev): 2.5919 2.5919 2.7365 2.7365 2.8507 2.8507 2.9212 2.9212 3.0796 3.0796 3.2913 3.2913 3.4567 3.4567 3.4939 3.4939 3.5735 3.5735 3.7343 3.7343 3.8786 3.8786 4.0006 4.0006 4.2982 4.2982 5.4241 5.4241 5.6934 5.6934 5.9307 5.9307 13.6860 13.6860 13.7269 13.7269 15.6633 15.6633 16.1403 16.1403 16.6960 16.6960 17.0880 17.0880 k =-0.0124 0.0189 0.0226 ( 2069 PWs) bands (ev): 2.5910 2.5910 2.7357 2.7357 2.8504 2.8504 2.9227 2.9227 3.0749 3.0749 3.2922 3.2922 3.4612 3.4612 3.4931 3.4931 3.5730 3.5730 3.7329 3.7329 3.8786 3.8786 3.9969 3.9969 4.2962 4.2962 5.4218 5.4218 5.6925 5.6925 5.9308 5.9308 13.6827 13.6827 13.7203 13.7203 15.8290 15.8290 16.2043 16.2043 16.7377 16.7377 17.0640 17.0640 k =-0.0062 0.0094 0.0113 ( 2065 PWs) bands (ev): 2.5905 2.5905 2.7353 2.7353 2.8502 2.8502 2.9236 2.9236 3.0721 3.0721 3.2927 3.2927 3.4644 3.4644 3.4923 3.4923 3.5728 3.5728 3.7320 3.7320 3.8787 3.8787 3.9946 3.9946 4.2950 4.2950 5.4204 5.4204 5.6919 5.6919 5.9309 5.9309 13.6805 13.6805 13.7163 13.7163 15.9754 15.9754 16.1895 16.1895 16.8215 16.8215 17.0234 17.0234 k = 0.0000 0.0000 0.0000 ( 2065 PWs) bands (ev): 2.5903 2.5903 2.7351 2.7351 2.8502 2.8502 2.9238 2.9238 3.0711 3.0711 3.2928 3.2928 3.4655 3.4655 3.4920 3.4920 3.5726 3.5726 3.7317 3.7317 3.8788 3.8788 3.9939 3.9939 4.2946 4.2946 5.4199 5.4199 5.6918 5.6918 5.9309 5.9309 13.6797 13.6797 13.7149 13.7149 16.0693 16.0693 16.1369 16.1369 16.8897 16.8897 16.9782 16.9782 k = 0.0000 0.0000 0.0000 ( 2065 PWs) bands (ev): 2.5903 2.5903 2.7351 2.7351 2.8502 2.8502 2.9238 2.9238 3.0711 3.0711 3.2928 3.2928 3.4655 3.4655 3.4920 3.4920 3.5726 3.5726 3.7317 3.7317 3.8788 3.8788 3.9939 3.9939 4.2946 4.2946 5.4199 5.4199 5.6918 5.6918 5.9309 5.9309 13.6797 13.6797 13.7149 13.7149 16.0693 16.0693 16.1369 16.1369 16.8897 16.8897 16.9782 16.9782 k = 0.0132 0.0087-0.0000 ( 2065 PWs) bands (ev): 2.5919 2.5919 2.7353 2.7353 2.8497 2.8497 2.9230 2.9230 3.0711 3.0711 3.2918 3.2918 3.4651 3.4651 3.4931 3.4931 3.5714 3.5714 3.7318 3.7318 3.8813 3.8813 3.9936 3.9936 4.2948 4.2948 5.4203 5.4203 5.6920 5.6920 5.9310 5.9310 13.4624 13.4624 13.9299 13.9299 16.0182 16.0182 16.1738 16.1738 16.8439 16.8439 17.0493 17.0493 k = 0.0263 0.0173-0.0000 ( 2065 PWs) bands (ev): 2.5966 2.5966 2.7358 2.7358 2.8487 2.8487 2.9206 2.9206 3.0710 3.0710 3.2887 3.2887 3.4636 3.4636 3.4965 3.4965 3.5678 3.5678 3.7323 3.7323 3.8886 3.8886 3.9929 3.9929 4.2955 4.2955 5.4212 5.4212 5.6926 5.6926 5.9312 5.9312 13.2272 13.2272 14.1574 14.1574 15.9346 15.9346 16.2131 16.2131 16.8039 16.8039 16.9574 16.9574 k = 0.0395 0.0260 0.0000 ( 2065 PWs) bands (ev): 2.6044 2.6044 2.7368 2.7368 2.8470 2.8470 2.9164 2.9164 3.0709 3.0709 3.2839 3.2839 3.4606 3.4606 3.5019 3.5019 3.5633 3.5633 3.7329 3.7329 3.9000 3.9000 3.9917 3.9917 4.2966 4.2966 5.4229 5.4229 5.6936 5.6936 5.9317 5.9317 12.9913 12.9913 14.3782 14.3782 15.8410 15.8410 16.2319 16.2319 16.8037 16.8037 16.8069 16.8069 k = 0.0526 0.0347-0.0000 ( 2073 PWs) bands (ev): 2.6150 2.6150 2.7378 2.7378 2.8447 2.8447 2.9107 2.9107 3.0707 3.0707 3.2775 3.2775 3.4554 3.4554 3.5089 3.5089 3.5595 3.5595 3.7336 3.7336 3.9145 3.9145 3.9901 3.9901 4.2981 4.2981 5.4251 5.4251 5.6950 5.6950 5.9322 5.9322 12.7556 12.7556 14.5880 14.5880 15.7405 15.7405 16.2358 16.2358 16.6580 16.6580 16.8434 16.8434 k = 0.0658 0.0433-0.0000 ( 2073 PWs) bands (ev): 2.6283 2.6283 2.7394 2.7394 2.8418 2.8418 2.9034 2.9034 3.0708 3.0708 3.2702 3.2702 3.4478 3.4478 3.5172 3.5172 3.5577 3.5577 3.7345 3.7345 3.9312 3.9312 3.9882 3.9882 4.3001 4.3001 5.4279 5.4279 5.6969 5.6969 5.9330 5.9330 12.5205 12.5205 14.7801 14.7801 15.6353 15.6353 16.2413 16.2413 16.5114 16.5114 16.9131 16.9131 k = 0.0789 0.0520-0.0000 ( 2073 PWs) bands (ev): 2.6438 2.6438 2.7414 2.7414 2.8383 2.8383 2.8946 2.8946 3.0711 3.0711 3.2622 3.2622 3.4380 3.4380 3.5264 3.5264 3.5585 3.5585 3.7353 3.7353 3.9496 3.9496 3.9859 3.9859 4.3025 4.3025 5.4313 5.4313 5.6991 5.6991 5.9340 5.9340 12.2863 12.2863 14.9448 14.9448 15.5284 15.5284 16.2661 16.2661 16.3672 16.3672 17.0032 17.0032 k = 0.0921 0.0607-0.0000 ( 2073 PWs) bands (ev): 2.6609 2.6609 2.7436 2.7436 2.8342 2.8342 2.8844 2.8844 3.0722 3.0722 3.2538 3.2538 3.4270 3.4270 3.5363 3.5363 3.5619 3.5619 3.7360 3.7360 3.9688 3.9688 3.9835 3.9835 4.3053 4.3053 5.4352 5.4352 5.7018 5.7018 5.9352 5.9352 12.0532 12.0532 15.0679 15.0679 15.4257 15.4257 16.2257 16.2257 16.3254 16.3254 17.1074 17.1074 k = 0.1053 0.0693-0.0000 ( 2073 PWs) bands (ev): 2.6789 2.6789 2.7461 2.7461 2.8298 2.8298 2.8729 2.8729 3.0743 3.0743 3.2452 3.2452 3.4159 3.4159 3.5466 3.5466 3.5674 3.5674 3.7363 3.7363 3.9810 3.9810 3.9887 3.9887 4.3085 4.3085 5.4396 5.4396 5.7049 5.7049 5.9365 5.9365 11.8216 11.8216 15.1260 15.1260 15.3457 15.3457 16.0868 16.0868 16.4279 16.4279 17.2223 17.2223 k = 0.1184 0.0780-0.0000 ( 2073 PWs) bands (ev): 2.6966 2.6966 2.7488 2.7488 2.8249 2.8249 2.8607 2.8607 3.0782 3.0782 3.2368 3.2368 3.4058 3.4058 3.5572 3.5572 3.5743 3.5743 3.7361 3.7361 3.9784 3.9784 4.0087 4.0087 4.3122 4.3122 5.4444 5.4444 5.7084 5.7084 5.9381 5.9381 11.5915 11.5915 15.0909 15.0909 15.3189 15.3189 15.9508 15.9508 16.5733 16.5733 17.3461 17.3461 k = 0.1316 0.0867-0.0000 ( 2065 PWs) bands (ev): 2.7121 2.7121 2.7518 2.7518 2.8198 2.8198 2.8486 2.8486 3.0846 3.0846 3.2287 3.2287 3.3975 3.3975 3.5677 3.5677 3.5826 3.5826 3.7354 3.7354 3.9759 3.9759 4.0288 4.0288 4.3162 4.3162 5.4496 5.4496 5.7124 5.7124 5.9399 5.9399 11.3631 11.3631 14.9985 14.9985 15.3187 15.3187 15.8178 15.8178 16.7536 16.7536 17.4779 17.4779 k = 0.1447 0.0954 0.0000 ( 2057 PWs) bands (ev): 2.7229 2.7229 2.7547 2.7547 2.8145 2.8145 2.8382 2.8382 3.0943 3.0943 3.2209 3.2209 3.3920 3.3920 3.5781 3.5781 3.5915 3.5915 3.7340 3.7340 3.9734 3.9734 4.0489 4.0489 4.3206 4.3206 5.4552 5.4552 5.7167 5.7167 5.9419 5.9419 11.1367 11.1367 14.8903 14.8903 15.3141 15.3141 15.6878 15.6878 16.9588 16.9588 17.6171 17.6171 k = 0.1579 0.1040-0.0000 ( 2057 PWs) bands (ev): 2.7255 2.7255 2.7575 2.7575 2.8093 2.8093 2.8317 2.8317 3.1080 3.1080 3.2138 3.2138 3.3896 3.3896 3.5882 3.5882 3.6009 3.6009 3.7319 3.7319 3.9711 3.9711 4.0686 4.0686 4.3254 4.3254 5.4610 5.4610 5.7215 5.7215 5.9442 5.9442 10.9121 10.9121 14.7783 14.7783 15.3014 15.3014 15.5610 15.5610 17.1805 17.1805 17.7637 17.7637 k = 0.1711 0.1127-0.0000 ( 2057 PWs) bands (ev): 2.7183 2.7183 2.7599 2.7599 2.8043 2.8043 2.8303 2.8303 3.1258 3.1258 3.2072 3.2072 3.3914 3.3914 3.5978 3.5978 3.6107 3.6107 3.7291 3.7291 3.9688 3.9688 4.0880 4.0880 4.3306 4.3306 5.4671 5.4671 5.7266 5.7266 5.9467 5.9467 10.6895 10.6895 14.6659 14.6659 15.2829 15.2829 15.4374 15.4374 17.4126 17.4126 17.9181 17.9181 k = 0.1842 0.1214 0.0000 ( 2065 PWs) bands (ev): 2.7025 2.7025 2.7614 2.7614 2.8001 2.8001 2.8323 2.8323 3.1471 3.1471 3.2014 3.2014 3.3985 3.3985 3.6065 3.6065 3.6205 3.6205 3.7257 3.7257 3.9666 3.9666 4.1071 4.1071 4.3360 4.3360 5.4734 5.4734 5.7320 5.7320 5.9495 5.9495 10.4690 10.4690 14.5548 14.5548 15.2609 15.2609 15.3172 15.3172 17.6505 17.6505 18.0810 18.0810 k = 0.1974 0.1300 0.0000 ( 2077 PWs) bands (ev): 2.6811 2.6811 2.7616 2.7616 2.7972 2.7972 2.8354 2.8354 3.1702 3.1702 3.1964 3.1964 3.4122 3.4122 3.6142 3.6142 3.6305 3.6305 3.7221 3.7221 3.9644 3.9644 4.1259 4.1259 4.3418 4.3418 5.4799 5.4799 5.7377 5.7377 5.9525 5.9525 10.2508 10.2508 14.4456 14.4456 15.2005 15.2005 15.2372 15.2372 17.8899 17.8899 18.2539 18.2539 k = 0.2105 0.1387-0.0000 ( 2073 PWs) bands (ev): 2.6562 2.6562 2.7600 2.7600 2.7963 2.7963 2.8383 2.8383 3.1923 3.1923 3.1929 3.1929 3.4344 3.4344 3.6203 3.6203 3.6407 3.6407 3.7189 3.7189 3.9623 3.9623 4.1444 4.1444 4.3478 4.3478 5.4867 5.4867 5.7437 5.7437 5.9559 5.9559 10.0348 10.0348 14.3390 14.3390 15.0874 15.0874 15.2127 15.2127 18.1268 18.1268 18.4392 18.4392 k = 0.2237 0.1474-0.0000 ( 2065 PWs) bands (ev): 2.6292 2.6292 2.7566 2.7566 2.7971 2.7971 2.8404 2.8404 3.1893 3.1893 3.2130 3.2130 3.4662 3.4662 3.6243 3.6243 3.6511 3.6511 3.7167 3.7167 3.9601 3.9601 4.1625 4.1625 4.3541 4.3541 5.4936 5.4936 5.7499 5.7499 5.9596 5.9596 9.8213 9.8213 14.2352 14.2352 14.9780 14.9780 15.1883 15.1883 18.3567 18.3567 18.6399 18.6399 k = 0.2368 0.1560-0.0000 ( 2065 PWs) bands (ev): 2.6008 2.6008 2.7518 2.7518 2.7993 2.7993 2.8416 2.8416 3.1871 3.1871 3.2291 3.2291 3.5080 3.5080 3.6254 3.6254 3.6617 3.6617 3.7159 3.7159 3.9578 3.9578 4.1804 4.1804 4.3605 4.3605 5.5007 5.5007 5.7562 5.7562 5.9636 5.9636 9.6102 9.6102 14.1347 14.1347 14.8725 14.8725 15.1643 15.1643 18.5765 18.5765 18.8581 18.8581 k = 0.2500 0.1647-0.0000 ( 2065 PWs) bands (ev): 2.5717 2.5717 2.7464 2.7464 2.8023 2.8023 2.8420 2.8420 3.1859 3.1859 3.2413 3.2413 3.5584 3.5584 3.6233 3.6233 3.6728 3.6728 3.7172 3.7172 3.9554 3.9554 4.1982 4.1982 4.3672 4.3672 5.5080 5.5080 5.7626 5.7626 5.9679 5.9679 9.4015 9.4015 14.0375 14.0375 14.7710 14.7710 15.1413 15.1413 18.7869 18.7869 19.0921 19.0921 k = 0.2632 0.1734-0.0000 ( 2073 PWs) bands (ev): 2.5423 2.5423 2.7402 2.7402 2.8058 2.8058 2.8422 2.8422 3.1857 3.1857 3.2501 3.2501 3.6146 3.6146 3.6182 3.6182 3.6858 3.6858 3.7203 3.7203 3.9526 3.9526 4.2160 4.2160 4.3738 4.3738 5.5155 5.5155 5.7690 5.7690 5.9726 5.9726 9.1956 9.1956 13.9440 13.9440 14.6735 14.6735 15.1191 15.1191 18.9915 18.9915 19.3375 19.3376 k = 0.2763 0.1820-0.0000 ( 2073 PWs) bands (ev): 2.5130 2.5130 2.7340 2.7340 2.8096 2.8096 2.8422 2.8422 3.1867 3.1867 3.2563 3.2563 3.6104 3.6104 3.6659 3.6659 3.7099 3.7099 3.7251 3.7251 3.9496 3.9496 4.2342 4.2342 4.3805 4.3805 5.5233 5.5233 5.7754 5.7754 5.9776 5.9776 8.9924 8.9924 13.8544 13.8544 14.5804 14.5804 15.0982 15.0982 19.1938 19.1938 19.3008 19.3008 k = 0.2895 0.1907 0.0000 ( 2076 PWs) bands (ev): 2.4840 2.4840 2.7277 2.7277 2.8135 2.8135 2.8421 2.8421 3.1887 3.1887 3.2606 3.2606 3.6005 3.6005 3.6906 3.6906 3.7310 3.7310 3.7649 3.7649 3.9463 3.9463 4.2533 4.2533 4.3872 4.3872 5.5314 5.5314 5.7815 5.7815 5.9829 5.9829 8.7919 8.7919 13.7688 13.7688 14.4916 14.4916 15.0784 15.0784 19.2801 19.2801 19.3964 19.3964 k = 0.3026 0.1994-0.0000 ( 2080 PWs) bands (ev): 2.4557 2.4557 2.7215 2.7215 2.8174 2.8174 2.8421 2.8421 3.1917 3.1917 3.2635 3.2635 3.5889 3.5889 3.7037 3.7037 3.7377 3.7377 3.8341 3.8341 3.9427 3.9427 4.2740 4.2740 4.3937 4.3937 5.5399 5.5399 5.7875 5.7875 5.9885 5.9885 8.5944 8.5944 13.6874 13.6874 14.4073 14.4073 15.0599 15.0599 19.2607 19.2607 19.6004 19.6004 k = 0.3158 0.2080-0.0000 ( 2080 PWs) bands (ev): 2.4285 2.4285 2.7154 2.7154 2.8212 2.8212 2.8422 2.8422 3.1958 3.1958 3.2652 3.2652 3.5762 3.5762 3.7147 3.7147 3.7448 3.7448 3.9060 3.9060 3.9388 3.9388 4.2979 4.2979 4.4001 4.4001 5.5490 5.5490 5.7932 5.7932 5.9944 5.9944 8.3999 8.3999 13.6104 13.6104 14.3276 14.3276 15.0427 15.0427 19.2424 19.2424 19.8067 19.8067 k = 0.3289 0.2167 0.0000 ( 2068 PWs) bands (ev): 2.4024 2.4024 2.7097 2.7097 2.8250 2.8250 2.8426 2.8426 3.2009 3.2009 3.2660 3.2660 3.5626 3.5626 3.7251 3.7251 3.7523 3.7523 3.9348 3.9348 3.9761 3.9761 4.3271 4.3271 4.4063 4.4063 5.5587 5.5587 5.7987 5.7987 6.0004 6.0004 8.2085 8.2085 13.5379 13.5379 14.2528 14.2528 15.0268 15.0268 19.2254 19.2254 20.0154 20.0154 k = 0.3421 0.2254-0.0000 ( 2060 PWs) bands (ev): 2.3777 2.3777 2.7043 2.7043 2.8286 2.8286 2.8430 2.8430 3.2070 3.2070 3.2660 3.2660 3.5482 3.5482 3.7350 3.7350 3.7597 3.7597 3.9305 3.9305 4.0403 4.0403 4.3648 4.3648 4.4123 4.4123 5.5692 5.5692 5.8037 5.8037 6.0066 6.0066 8.0205 8.0205 13.4701 13.4701 14.1828 14.1828 15.0122 15.0122 19.2099 19.2099 20.2265 20.2265 k = 0.3553 0.2340-0.0000 ( 2060 PWs) bands (ev): 2.3544 2.3544 2.6990 2.6990 2.8319 2.8319 2.8436 2.8436 3.2141 3.2141 3.2653 3.2653 3.5332 3.5332 3.7446 3.7446 3.7670 3.7670 3.9260 3.9260 4.0945 4.0945 4.4143 4.4143 4.4179 4.4179 5.5810 5.5810 5.8084 5.8084 6.0128 6.0128 7.8358 7.8358 13.4072 13.4072 14.1179 14.1179 14.9989 14.9989 19.1954 19.1954 20.4399 20.4399 k = 0.3684 0.2427-0.0000 ( 2064 PWs) bands (ev): 2.3327 2.3327 2.6941 2.6941 2.8349 2.8349 2.8443 2.8443 3.2219 3.2219 3.2642 3.2642 3.5178 3.5178 3.7538 3.7538 3.7742 3.7742 3.9212 3.9212 4.1366 4.1366 4.4232 4.4232 4.4769 4.4769 5.5942 5.5942 5.8126 5.8126 6.0189 6.0189 7.6548 7.6548 13.3492 13.3492 14.0581 14.0581 14.9867 14.9867 19.1821 19.1821 20.6553 20.6553 k = 0.3816 0.2514-0.0000 ( 2064 PWs) bands (ev): 2.3127 2.3127 2.6896 2.6896 2.8378 2.8378 2.8452 2.8452 3.2307 3.2307 3.2627 3.2627 3.5022 3.5022 3.7626 3.7626 3.7812 3.7812 3.9164 3.9164 4.1672 4.1672 4.4280 4.4280 4.5511 4.5511 5.6097 5.6097 5.8165 5.8165 6.0249 6.0249 7.4776 7.4776 13.2964 13.2964 14.0037 14.0037 14.9758 14.9758 19.1701 19.1701 20.8721 20.8721 k = 0.3947 0.2600 0.0000 ( 2064 PWs) bands (ev): 2.2946 2.2946 2.6855 2.6855 2.8403 2.8403 2.8461 2.8461 3.2402 3.2402 3.2610 3.2610 3.4865 3.4865 3.7710 3.7710 3.7880 3.7880 3.9115 3.9115 4.1890 4.1890 4.4324 4.4324 4.6330 4.6330 5.6281 5.6281 5.8199 5.8199 6.0306 6.0306 7.3045 7.3045 13.2487 13.2487 13.9546 13.9546 14.9662 14.9662 19.1593 19.1593 21.0896 21.0896 k = 0.4079 0.2687-0.0000 ( 2080 PWs) bands (ev): 2.2784 2.2784 2.6817 2.6817 2.8424 2.8424 2.8469 2.8469 3.2502 3.2502 3.2591 3.2591 3.4706 3.4706 3.7786 3.7786 3.7943 3.7943 3.9065 3.9065 4.2046 4.2046 4.4364 4.4364 4.7185 4.7185 5.6506 5.6506 5.8228 5.8228 6.0359 6.0359 7.1359 7.1359 13.2064 13.2064 13.9110 13.9110 14.9577 14.9577 19.1498 19.1498 21.3070 21.3070 k = 0.4211 0.2774-0.0000 ( 2080 PWs) bands (ev): 2.2642 2.2642 2.6785 2.6785 2.8444 2.8444 2.8479 2.8479 3.2572 3.2572 3.2610 3.2610 3.4550 3.4550 3.7856 3.7856 3.8004 3.8004 3.9018 3.9018 4.2158 4.2158 4.4398 4.4398 4.8035 4.8035 5.6790 5.6790 5.8254 5.8254 6.0408 6.0408 6.9723 6.9723 13.1695 13.1695 13.8730 13.8730 14.9503 14.9503 19.1416 19.1416 21.5229 21.5229 k = 0.4342 0.2861-0.0000 ( 2056 PWs) bands (ev): 2.2522 2.2522 2.6758 2.6758 2.8463 2.8463 2.8492 2.8492 3.2556 3.2556 3.2722 3.2722 3.4399 3.4399 3.7921 3.7921 3.8061 3.8061 3.8974 3.8974 4.2241 4.2241 4.4429 4.4429 4.8843 4.8843 5.7152 5.7152 5.8276 5.8276 6.0451 6.0451 6.8142 6.8142 13.1381 13.1381 13.8407 13.8407 14.9442 14.9442 19.1347 19.1347 21.7354 21.7354 k = 0.4474 0.2947-0.0000 ( 2064 PWs) bands (ev): 2.2420 2.2420 2.6735 2.6735 2.8477 2.8477 2.8500 2.8500 3.2539 3.2539 3.2835 3.2835 3.4253 3.4253 3.7973 3.7973 3.8111 3.8111 3.8931 3.8931 4.2299 4.2299 4.4453 4.4453 4.9566 4.9566 5.7615 5.7615 5.8293 5.8293 6.0487 6.0487 6.6625 6.6625 13.1123 13.1123 13.8142 13.8142 14.9391 14.9391 19.1290 19.1290 21.9412 21.9412 k = 0.4605 0.3034-0.0000 ( 2064 PWs) bands (ev): 2.2342 2.2342 2.6718 2.6718 2.8488 2.8488 2.8508 2.8508 3.2526 3.2526 3.2944 3.2944 3.4116 3.4116 3.8015 3.8015 3.8154 3.8154 3.8894 3.8894 4.2341 4.2341 4.4472 4.4472 5.0166 5.0166 5.8198 5.8198 5.8307 5.8307 6.0517 6.0517 6.5190 6.5190 13.0922 13.0922 13.7935 13.7935 14.9352 14.9352 19.1246 19.1246 22.1346 22.1346 k = 0.4737 0.3121-0.0000 ( 2064 PWs) bands (ev): 2.2286 2.2286 2.6705 2.6705 2.8496 2.8496 2.8513 2.8513 3.2516 3.2516 3.3044 3.3044 3.3998 3.3998 3.8046 3.8046 3.8188 3.8188 3.8865 3.8865 4.2368 4.2368 4.4486 4.4486 5.0612 5.0612 5.8316 5.8316 5.8898 5.8898 6.0538 6.0538 6.3865 6.3865 13.0778 13.0778 13.7787 13.7787 14.9324 14.9324 19.1214 19.1214 22.3045 22.3045 k = 0.4868 0.3207-0.0000 ( 2064 PWs) bands (ev): 2.2252 2.2252 2.6697 2.6697 2.8501 2.8501 2.8517 2.8517 3.2510 3.2510 3.3118 3.3118 3.3912 3.3912 3.8064 3.8064 3.8210 3.8210 3.8846 3.8846 4.2384 4.2384 4.4495 4.4495 5.0886 5.0886 5.8322 5.8322 5.9646 5.9646 6.0551 6.0551 6.2737 6.2737 13.0691 13.0691 13.7698 13.7698 14.9308 14.9308 19.1195 19.1195 22.4295 22.4295 k = 0.5000 0.3294-0.0000 ( 2072 PWs) bands (ev): 2.2240 2.2240 2.6694 2.6694 2.8502 2.8502 2.8516 2.8516 3.2507 3.2507 3.3147 3.3147 3.3878 3.3878 3.8069 3.8069 3.8217 3.8217 3.8839 3.8839 4.2389 4.2389 4.4497 4.4497 5.0977 5.0977 5.8324 5.8324 6.0079 6.0079 6.0555 6.0555 6.2177 6.2177 13.0662 13.0662 13.7668 13.7668 14.9302 14.9302 19.1189 19.1189 22.4773 22.4773 k = 0.5000 0.3294-0.0000 ( 2072 PWs) bands (ev): 2.2240 2.2240 2.6694 2.6694 2.8502 2.8502 2.8516 2.8516 3.2507 3.2507 3.3147 3.3147 3.3878 3.3878 3.8069 3.8069 3.8217 3.8217 3.8839 3.8839 4.2389 4.2389 4.4497 4.4497 5.0977 5.0977 5.8324 5.8324 6.0079 6.0079 6.0555 6.0555 6.2177 6.2177 13.0662 13.0662 13.7668 13.7668 14.9302 14.9302 19.1189 19.1189 22.4773 22.4773 k = 0.4939 0.3387 0.0111 ( 2064 PWs) bands (ev): 2.2242 2.2242 2.6699 2.6699 2.8499 2.8499 2.8513 2.8513 3.2490 3.2490 3.3110 3.3110 3.3925 3.3925 3.8072 3.8072 3.8217 3.8217 3.8849 3.8849 4.2402 4.2402 4.4493 4.4493 5.0987 5.0987 5.8320 5.8320 6.0069 6.0069 6.0580 6.0580 6.2180 6.2180 13.0556 13.0556 13.7491 13.7491 14.9582 14.9582 19.1253 19.1253 22.4672 22.4672 k = 0.4878 0.3480 0.0222 ( 2064 PWs) bands (ev): 2.2248 2.2248 2.6712 2.6712 2.8488 2.8488 2.8498 2.8498 3.2437 3.2437 3.3021 3.3021 3.4041 3.4041 3.8076 3.8076 3.8220 3.8220 3.8876 3.8876 4.2440 4.2440 4.4481 4.4481 5.1017 5.1017 5.8307 5.8307 6.0042 6.0042 6.0649 6.0649 6.2189 6.2189 13.0215 13.0215 13.7052 13.7052 15.0353 15.0353 19.1445 19.1445 22.4365 22.4365 k = 0.4816 0.3573 0.0334 ( 2068 PWs) bands (ev): 2.2258 2.2258 2.6732 2.6732 2.8468 2.8468 2.8475 2.8475 3.2351 3.2351 3.2912 3.2912 3.4194 3.4194 3.8080 3.8080 3.8227 3.8227 3.8920 3.8920 4.2502 4.2502 4.4461 4.4461 5.1067 5.1067 5.8288 5.8288 6.0004 6.0004 6.0755 6.0755 6.2205 6.2205 12.9583 12.9583 13.6552 13.6552 15.1464 15.1464 19.1766 19.1766 22.3847 22.3847 k = 0.4755 0.3665 0.0445 ( 2068 PWs) bands (ev): 2.2271 2.2271 2.6762 2.6762 2.8435 2.8435 2.8448 2.8448 3.2234 3.2234 3.2801 3.2801 3.4366 3.4366 3.8081 3.8081 3.8244 3.8244 3.8977 3.8977 4.2587 4.2587 4.4434 4.4434 5.1138 5.1138 5.8264 5.8264 5.9961 5.9961 6.0890 6.0890 6.2231 6.2231 12.8623 12.8623 13.6167 13.6167 15.2779 15.2779 19.2221 19.2221 22.3115 22.3115 k = 0.4694 0.3758 0.0556 ( 2064 PWs) bands (ev): 2.2289 2.2289 2.6800 2.6800 2.8393 2.8393 2.8417 2.8417 3.2093 3.2093 3.2690 3.2690 3.4548 3.4548 3.8079 3.8079 3.8273 3.8273 3.9045 3.9045 4.2691 4.2691 4.4398 4.4398 5.1231 5.1231 5.8236 5.8236 5.9912 5.9912 6.1047 6.1047 6.2272 6.2272 12.7350 12.7350 13.5974 13.5974 15.4197 15.4197 19.2812 19.2812 22.2174 22.2174 k = 0.4633 0.3851 0.0667 ( 2072 PWs) bands (ev): 2.2309 2.2309 2.6845 2.6845 2.8342 2.8342 2.8379 2.8379 3.1936 3.1936 3.2578 3.2578 3.4734 3.4734 3.8076 3.8076 3.8313 3.8313 3.9120 3.9120 4.2811 4.2811 4.4355 4.4355 5.1347 5.1347 5.8206 5.8206 5.9859 5.9859 6.1216 6.1216 6.2336 6.2336 12.5830 12.5830 13.5970 13.5970 15.5654 15.5654 19.3542 19.3542 22.1039 22.1039 k = 0.4572 0.3944 0.0778 ( 2076 PWs) bands (ev): 2.2334 2.2334 2.6898 2.6898 2.8282 2.8282 2.8336 2.8336 3.1769 3.1769 3.2463 3.2463 3.4922 3.4922 3.8071 3.8071 3.8361 3.8361 3.9202 3.9202 4.2945 4.2945 4.4305 4.4305 5.1488 5.1488 5.8175 5.8175 5.9803 5.9803 6.1385 6.1385 6.2434 6.2434 12.4136 12.4136 13.6121 13.6121 15.7108 15.7108 19.4415 19.4415 21.9733 21.9733 k = 0.4511 0.4037 0.0890 ( 2076 PWs) bands (ev): 2.2363 2.2363 2.6958 2.6958 2.8217 2.8217 2.8290 2.8290 3.1598 3.1598 3.2345 3.2345 3.5111 3.5111 3.8070 3.8070 3.8417 3.8417 3.9289 3.9289 4.3089 4.3089 4.4247 4.4247 5.1655 5.1655 5.8145 5.8145 5.9743 5.9743 6.1538 6.1538 6.2583 6.2583 12.2323 12.2323 13.6394 13.6394 15.8529 15.8529 19.5433 19.5433 21.8285 21.8285 k = 0.4449 0.4130 0.1001 ( 2076 PWs) bands (ev): 2.2395 2.2395 2.7025 2.7025 2.8146 2.8146 2.8238 2.8238 3.1425 3.1425 3.2223 3.2223 3.5298 3.5298 3.8069 3.8069 3.8480 3.8480 3.9378 3.9378 4.3238 4.3238 4.4184 4.4184 5.1850 5.1850 5.8115 5.8115 5.9679 5.9679 6.1665 6.1665 6.2795 6.2795 12.0432 12.0432 13.6767 13.6767 15.9898 15.9898 19.6600 19.6600 21.6723 21.6723 k = 0.4388 0.4222 0.1112 ( 2078 PWs) bands (ev): 2.2431 2.2431 2.7097 2.7097 2.8070 2.8070 2.8183 2.8183 3.1254 3.1254 3.2098 3.2098 3.5483 3.5483 3.8071 3.8071 3.8546 3.8546 3.9469 3.9469 4.3390 4.3390 4.4114 4.4114 5.2073 5.2073 5.8087 5.8087 5.9614 5.9614 6.1764 6.1764 6.3072 6.3072 11.8492 11.8492 13.7223 13.7223 16.1203 16.1203 19.7914 19.7914 21.5074 21.5074 k = 0.4327 0.4315 0.1223 ( 2078 PWs) bands (ev): 2.2470 2.2470 2.7174 2.7174 2.7991 2.7991 2.8125 2.8125 3.1085 3.1085 3.1971 3.1971 3.5666 3.5666 3.8076 3.8076 3.8617 3.8617 3.9560 3.9560 4.3540 4.3540 4.4038 4.4038 5.2325 5.2325 5.8060 5.8060 5.9547 5.9547 6.1843 6.1843 6.3408 6.3408 11.6519 11.6519 13.7752 13.7752 16.2436 16.2436 19.9372 19.9372 21.3361 21.3361 k = 0.4266 0.4408 0.1334 ( 2080 PWs) bands (ev): 2.2512 2.2512 2.7254 2.7254 2.7910 2.7910 2.8066 2.8066 3.0920 3.0920 3.1841 3.1841 3.5845 3.5845 3.8084 3.8084 3.8690 3.8690 3.9649 3.9649 4.3685 4.3685 4.3958 4.3958 5.2605 5.2605 5.8034 5.8034 5.9479 5.9479 6.1911 6.1911 6.3795 6.3795 11.4528 11.4528 13.8347 13.8347 16.3593 16.3593 20.0971 20.0971 21.1603 21.1603 k = 0.4205 0.4501 0.1446 ( 2080 PWs) bands (ev): 2.2557 2.2557 2.7337 2.7337 2.7826 2.7826 2.8006 2.8006 3.0761 3.0761 3.1712 3.1712 3.6018 3.6018 3.8095 3.8095 3.8764 3.8764 3.9736 3.9736 4.3816 4.3816 4.3880 4.3880 5.2914 5.2914 5.8009 5.8009 5.9412 5.9412 6.1976 6.1976 6.4226 6.4226 11.2529 11.2529 13.9002 13.9002 16.4674 16.4674 20.2701 20.2701 20.9817 20.9817 k = 0.4144 0.4594 0.1557 ( 2072 PWs) bands (ev): 2.2605 2.2605 2.7420 2.7420 2.7743 2.7743 2.7948 2.7948 3.0610 3.0610 3.1586 3.1586 3.6186 3.6186 3.8109 3.8109 3.8838 3.8838 3.9821 3.9821 4.3780 4.3780 4.3957 4.3957 5.3248 5.3248 5.7986 5.7986 5.9347 5.9347 6.2046 6.2046 6.4699 6.4699 11.0527 11.0527 13.9713 13.9713 16.5681 16.5681 20.4542 20.4542 20.8027 20.8027 k = 0.4082 0.4687 0.1668 ( 2072 PWs) bands (ev): 2.2656 2.2656 2.7499 2.7499 2.7659 2.7659 2.7893 2.7893 3.0466 3.0466 3.1461 3.1461 3.6346 3.6346 3.8126 3.8126 3.8910 3.8910 3.9901 3.9901 4.3691 4.3691 4.4073 4.4073 5.3603 5.3603 5.7963 5.7963 5.9285 5.9285 6.2127 6.2127 6.5211 6.5211 10.8530 10.8530 14.0478 14.0478 16.6618 16.6618 20.5934 20.5934 20.6781 20.6781 k = 0.4021 0.4780 0.1779 ( 2070 PWs) bands (ev): 2.2710 2.2710 2.7566 2.7566 2.7576 2.7576 2.7848 2.7848 3.0330 3.0330 3.1342 3.1342 3.6497 3.6497 3.8145 3.8145 3.8979 3.8979 3.9978 3.9978 4.3599 4.3599 4.4178 4.4178 5.3977 5.3977 5.7941 5.7941 5.9228 5.9228 6.2225 6.2225 6.5760 6.5760 10.6541 10.6541 14.1294 14.1294 16.7490 16.7490 20.4311 20.4311 20.8437 20.8437 k = 0.3960 0.4872 0.1890 ( 2074 PWs) bands (ev): 2.2767 2.2767 2.7493 2.7493 2.7607 2.7607 2.7826 2.7826 3.0205 3.0205 3.1229 3.1229 3.6638 3.6638 3.8166 3.8166 3.9044 3.9044 4.0049 4.0049 4.3507 4.3507 4.4271 4.4271 5.4360 5.4360 5.7919 5.7919 5.9177 5.9177 6.2346 6.2346 6.6345 6.6345 10.4565 10.4565 14.2158 14.2158 16.8304 16.8304 20.2511 20.2511 20.7340 20.7340 k = 0.3899 0.4965 0.2001 ( 2066 PWs) bands (ev): 2.2826 2.2826 2.7412 2.7412 2.7603 2.7603 2.7847 2.7847 3.0090 3.0090 3.1126 3.1126 3.6770 3.6770 3.8190 3.8190 3.9106 3.9106 4.0118 4.0118 4.3416 4.3416 4.4351 4.4351 5.4745 5.4745 5.7897 5.7897 5.9135 5.9135 6.2498 6.2498 6.6966 6.6966 10.2605 10.2605 14.3069 14.3069 16.9063 16.9063 20.0712 20.0712 20.5538 20.5538 k = 0.3838 0.5058 0.2113 ( 2068 PWs) bands (ev): 2.2887 2.2887 2.7334 2.7334 2.7568 2.7568 2.7891 2.7891 2.9985 2.9985 3.1033 3.1033 3.6888 3.6888 3.8213 3.8213 3.9161 3.9161 4.0180 4.0180 4.3328 4.3328 4.4418 4.4418 5.5122 5.5122 5.7874 5.7874 5.9102 5.9102 6.2689 6.2689 6.7624 6.7624 10.0663 10.0663 14.4024 14.4024 16.9774 16.9774 19.8928 19.8928 20.3723 20.3723 k = 0.3777 0.5151 0.2224 ( 2074 PWs) bands (ev): 2.2950 2.2950 2.7258 2.7258 2.7520 2.7520 2.7939 2.7939 2.9890 2.9890 3.0956 3.0956 3.6992 3.6992 3.8235 3.8235 3.9209 3.9209 4.0237 4.0237 4.3245 4.3245 4.4472 4.4472 5.5480 5.5480 5.7850 5.7850 5.9080 5.9080 6.2929 6.2929 6.8316 6.8316 9.8743 9.8743 14.5022 14.5022 17.0442 17.0442 19.7165 19.7165 20.1916 20.1916 k = 0.3715 0.5244 0.2335 ( 2074 PWs) bands (ev): 2.3015 2.3015 2.7187 2.7187 2.7471 2.7471 2.7980 2.7980 2.9804 2.9804 3.0896 3.0896 3.7082 3.7082 3.8256 3.8256 3.9252 3.9252 4.0290 4.0290 4.3167 4.3167 4.4516 4.4516 5.5807 5.5807 5.7825 5.7825 5.9069 5.9069 6.3227 6.3227 6.9044 6.9044 9.6846 9.6847 14.6061 14.6061 17.1069 17.1069 19.5429 19.5429 20.0124 20.0124 k = 0.3654 0.5337 0.2446 ( 2078 PWs) bands (ev): 2.3081 2.3081 2.7119 2.7119 2.7423 2.7423 2.8011 2.8011 2.9725 2.9725 3.0857 3.0857 3.7158 3.7158 3.8273 3.8273 3.9287 3.9287 4.0337 4.0337 4.3096 4.3096 4.4547 4.4547 5.6093 5.6093 5.7800 5.7800 5.9070 5.9070 6.3591 6.3591 6.9807 6.9807 9.4977 9.4977 14.7140 14.7140 17.1656 17.1656 19.3727 19.3727 19.8349 19.8349 k = 0.3593 0.5430 0.2557 ( 2078 PWs) bands (ev): 2.3149 2.3149 2.7055 2.7055 2.7377 2.7377 2.8030 2.8030 2.9651 2.9651 3.0841 3.0841 3.7219 3.7219 3.8283 3.8283 3.9318 3.9318 4.0381 4.0381 4.3035 4.3035 4.4569 4.4569 5.6330 5.6330 5.7775 5.7775 5.9080 5.9080 6.4028 6.4028 7.0604 7.0604 9.3137 9.3137 14.8256 14.8256 17.2205 17.2205 19.2064 19.2064 19.6595 19.6595 k = 0.3532 0.5522 0.2669 ( 2078 PWs) bands (ev): 2.3219 2.3219 2.6997 2.6997 2.7334 2.7334 2.8038 2.8038 2.9581 2.9581 3.0849 3.0849 3.7267 3.7267 3.8284 3.8284 3.9344 3.9344 4.0419 4.0419 4.2982 4.2982 4.4582 4.4582 5.6517 5.6517 5.7750 5.7750 5.9097 5.9097 6.4540 6.4540 7.1437 7.1437 9.1330 9.1330 14.9409 14.9409 17.2711 17.2711 19.0450 19.0450 19.4865 19.4865 k = 0.3471 0.5615 0.2780 ( 2080 PWs) bands (ev): 2.3290 2.3290 2.6943 2.6943 2.7294 2.7294 2.8036 2.8036 2.9511 2.9511 3.0881 3.0881 3.7300 3.7300 3.8272 3.8272 3.9366 3.9366 4.0454 4.0454 4.2940 4.2940 4.4586 4.4586 5.6652 5.6652 5.7726 5.7726 5.9119 5.9119 6.5124 6.5124 7.2304 7.2304 8.9560 8.9560 15.0597 15.0597 17.3167 17.3167 18.8896 18.8896 19.3161 19.3161 k = 0.3410 0.5708 0.2891 ( 2076 PWs) bands (ev): 2.3363 2.3363 2.6894 2.6894 2.7259 2.7259 2.8026 2.8026 2.9443 2.9443 3.0934 3.0934 3.7320 3.7320 3.8246 3.8246 3.9386 3.9386 4.0484 4.0484 4.2908 4.2908 4.4582 4.4582 5.6741 5.6741 5.7704 5.7704 5.9140 5.9140 6.5776 6.5776 7.3206 7.3206 8.7832 8.7832 15.1819 15.1819 17.3559 17.3559 18.7417 18.7417 19.1489 19.1489 k = 0.3348 0.5801 0.3002 ( 2082 PWs) bands (ev): 2.3436 2.3436 2.6848 2.6848 2.7228 2.7228 2.8010 2.8010 2.9375 2.9375 3.1006 3.1006 3.7329 3.7329 3.8204 3.8204 3.9403 3.9403 4.0510 4.0510 4.2885 4.2885 4.4571 4.4571 5.6789 5.6789 5.7682 5.7682 5.9159 5.9159 6.6486 6.6486 7.4142 7.4142 8.6153 8.6153 15.3072 15.3072 17.3866 17.3866 18.6032 18.6032 18.9855 18.9855 k = 0.3287 0.5894 0.3113 ( 2082 PWs) bands (ev): 2.3509 2.3509 2.6810 2.6810 2.7202 2.7202 2.7991 2.7991 2.9309 2.9309 3.1094 3.1094 3.7326 3.7326 3.8146 3.8146 3.9419 3.9419 4.0533 4.0533 4.2872 4.2872 4.4554 4.4554 5.6802 5.6802 5.7663 5.7663 5.9174 5.9174 6.7239 6.7239 7.5112 7.5112 8.4532 8.4532 15.4356 15.4356 17.4054 17.4054 18.4767 18.4767 18.8274 18.8274 k = 0.3226 0.5987 0.3225 ( 2084 PWs) bands (ev): 2.3583 2.3583 2.6778 2.6778 2.7181 2.7181 2.7971 2.7971 2.9245 2.9245 3.1194 3.1194 3.7312 3.7312 3.8073 3.8073 3.9431 3.9431 4.0553 4.0553 4.2868 4.2868 4.4531 4.4531 5.6785 5.6785 5.7645 5.7645 5.9183 5.9183 6.8017 6.8017 7.6115 7.6115 8.2986 8.2986 15.5669 15.5669 17.4078 17.4078 18.3641 18.3641 18.6775 18.6775 k = 0.3165 0.6080 0.3336 ( 2080 PWs) bands (ev): 2.3658 2.3658 2.6752 2.6752 2.7166 2.7166 2.7952 2.7952 2.9184 2.9184 3.1303 3.1303 3.7288 3.7288 3.7988 3.7988 3.9440 3.9440 4.0570 4.0570 4.2871 4.2871 4.4504 4.4504 5.6741 5.6741 5.7627 5.7627 5.9186 5.9186 6.8791 6.8791 7.7150 7.7150 8.1540 8.1540 15.7009 15.7009 17.3892 17.3892 18.2644 18.2644 18.5421 18.5421 k = 0.3104 0.6172 0.3447 ( 2080 PWs) bands (ev): 2.3733 2.3733 2.6730 2.6730 2.7155 2.7155 2.7935 2.7935 2.9127 2.9127 3.1417 3.1417 3.7253 3.7253 3.7892 3.7892 3.9444 3.9444 4.0584 4.0584 4.2879 4.2879 4.4472 4.4472 5.6674 5.6674 5.7611 5.7611 5.9184 5.9184 6.9516 6.9516 7.8212 7.8212 8.0242 8.0242 15.8374 15.8374 17.3461 17.3461 18.1678 18.1678 18.4346 18.4346 k = 0.3043 0.6265 0.3558 ( 2080 PWs) bands (ev): 2.3808 2.3808 2.6714 2.6714 2.7150 2.7150 2.7920 2.7920 2.9075 2.9075 3.1534 3.1534 3.7207 3.7207 3.7788 3.7788 3.9442 3.9442 4.0595 4.0595 4.2892 4.2892 4.4436 4.4436 5.6585 5.6585 5.7595 5.7595 5.9176 5.9176 7.0117 7.0117 7.9007 7.9007 7.9460 7.9460 15.9761 15.9761 17.2790 17.2790 18.0583 18.0583 18.3710 18.3710 k = 0.3043 0.6265 0.3558 ( 2080 PWs) bands (ev): 2.3808 2.3808 2.6714 2.6714 2.7150 2.7150 2.7920 2.7920 2.9075 2.9075 3.1534 3.1534 3.7207 3.7207 3.7788 3.7788 3.9442 3.9442 4.0595 4.0595 4.2892 4.2892 4.4436 4.4436 5.6585 5.6585 5.7595 5.7595 5.9176 5.9176 7.0117 7.0117 7.9007 7.9007 7.9460 7.9460 15.9761 15.9761 17.2790 17.2790 18.0583 18.0583 18.3710 18.3710 k = 0.2898 0.6226 0.3605 ( 2076 PWs) bands (ev): 2.3848 2.3848 2.6701 2.6701 2.7148 2.7148 2.7920 2.7920 2.9065 2.9065 3.1586 3.1586 3.7177 3.7177 3.7746 3.7746 3.9434 3.9434 4.0587 4.0587 4.2897 4.2897 4.4422 4.4422 5.6521 5.6521 5.7596 5.7596 5.9176 5.9176 7.0253 7.0253 7.8386 7.8386 8.0299 8.0299 16.0368 16.0368 17.2056 17.2056 18.0078 18.0078 18.3964 18.3964 k = 0.2753 0.6187 0.3652 ( 2082 PWs) bands (ev): 2.3904 2.3904 2.6674 2.6674 2.7142 2.7142 2.7927 2.7927 2.9076 2.9076 3.1642 3.1642 3.7124 3.7124 3.7709 3.7709 3.9411 3.9411 4.0554 4.0554 4.2897 4.2897 4.4413 4.4413 5.6421 5.6421 5.7610 5.7610 5.9183 5.9183 7.0270 7.0270 7.7672 7.7672 8.1485 8.1485 16.1005 16.1005 17.0562 17.0562 17.9893 17.9893 18.4686 18.4686 k = 0.2608 0.6148 0.3699 ( 2083 PWs) bands (ev): 2.3976 2.3976 2.6636 2.6636 2.7130 2.7130 2.7946 2.7946 2.9108 2.9108 3.1700 3.1700 3.7050 3.7050 3.7678 3.7678 3.9374 3.9374 4.0502 4.0502 4.2891 4.2891 4.4411 4.4411 5.6294 5.6294 5.7632 5.7632 5.9198 5.9198 7.0215 7.0215 7.6989 7.6989 8.2840 8.2840 16.1662 16.1662 16.8567 16.8567 18.0042 18.0042 18.5608 18.5608 k = 0.2463 0.6108 0.3746 ( 2085 PWs) bands (ev): 2.4063 2.4063 2.6589 2.6589 2.7110 2.7110 2.7975 2.7975 2.9160 2.9160 3.1762 3.1762 3.6955 3.6955 3.7651 3.7651 3.9318 3.9318 4.0436 4.0436 4.2879 4.2879 4.4413 4.4413 5.6147 5.6147 5.7659 5.7659 5.9220 5.9220 7.0122 7.0122 7.6342 7.6342 8.4319 8.4319 16.2303 16.2303 16.6352 16.6352 18.0372 18.0372 18.6633 18.6633 k = 0.2318 0.6069 0.3793 ( 2083 PWs) bands (ev): 2.4164 2.4164 2.6537 2.6537 2.7084 2.7084 2.8015 2.8015 2.9230 2.9230 3.1825 3.1825 3.6839 3.6839 3.7626 3.7626 3.9243 3.9243 4.0365 4.0365 4.2858 4.2858 4.4421 4.4421 5.5990 5.5990 5.7688 5.7688 5.9249 5.9249 7.0013 7.0013 7.5734 7.5734 8.5890 8.5890 16.2596 16.2596 16.4383 16.4383 18.0788 18.0788 18.7703 18.7703 k = 0.2173 0.6030 0.3840 ( 2081 PWs) bands (ev): 2.4279 2.4279 2.6481 2.6481 2.7050 2.7050 2.8063 2.8063 2.9316 2.9316 3.1890 3.1890 3.6703 3.6703 3.7602 3.7602 3.9147 3.9147 4.0296 4.0296 4.2828 4.2828 4.4433 4.4433 5.5829 5.5829 5.7717 5.7717 5.9284 5.9284 6.9902 6.9902 7.5164 7.5164 8.7533 8.7533 16.0988 16.0988 16.4287 16.4287 18.1246 18.1246 18.8767 18.8767 k = 0.2028 0.5991 0.3887 ( 2080 PWs) bands (ev): 2.4404 2.4404 2.6425 2.6425 2.7011 2.7011 2.8118 2.8118 2.9415 2.9415 3.1955 3.1955 3.6546 3.6546 3.7577 3.7577 3.9031 3.9031 4.0235 4.0235 4.2789 4.2789 4.4449 4.4449 5.5668 5.5668 5.7745 5.7745 5.9324 5.9324 6.9796 6.9796 7.4632 7.4632 8.9233 8.9233 15.8594 15.8594 16.4984 16.4984 18.1727 18.1727 18.9765 18.9765 k = 0.1883 0.5952 0.3934 ( 2075 PWs) bands (ev): 2.4537 2.4537 2.6372 2.6372 2.6969 2.6969 2.8179 2.8179 2.9526 2.9526 3.2021 3.2021 3.6369 3.6369 3.7550 3.7550 3.8900 3.8900 4.0185 4.0185 4.2740 4.2740 4.4468 4.4468 5.5511 5.5511 5.7772 5.7772 5.9367 5.9367 6.9699 6.9699 7.4138 7.4138 9.0978 9.0978 15.6116 15.6116 16.5795 16.5795 18.2225 18.2225 19.0620 19.0620 k = 0.1739 0.5912 0.3981 ( 2073 PWs) bands (ev): 2.4676 2.4676 2.6323 2.6323 2.6925 2.6925 2.8242 2.8242 2.9646 2.9646 3.2085 3.2085 3.6170 3.6170 3.7520 3.7520 3.8760 3.8760 4.0145 4.0145 4.2682 4.2682 4.4488 4.4488 5.5363 5.5363 5.7797 5.7797 5.9412 5.9412 6.9614 6.9614 7.3682 7.3682 9.2758 9.2758 15.3633 15.3633 16.6655 16.6655 18.2735 18.2735 19.1223 19.1223 k = 0.1594 0.5873 0.4028 ( 2071 PWs) bands (ev): 2.4817 2.4817 2.6283 2.6283 2.6882 2.6882 2.8306 2.8306 2.9774 2.9774 3.2148 3.2148 3.5951 3.5951 3.7486 3.7486 3.8618 3.8618 4.0117 4.0117 4.2615 4.2615 4.4510 4.4510 5.5224 5.5224 5.7820 5.7820 5.9458 5.9458 6.9541 6.9541 7.3263 7.3263 9.4564 9.4564 15.1171 15.1171 16.7549 16.7549 18.3256 18.3256 19.1453 19.1453 k = 0.1449 0.5834 0.4075 ( 2067 PWs) bands (ev): 2.4954 2.4954 2.6254 2.6254 2.6842 2.6842 2.8371 2.8371 2.9909 2.9909 3.2209 3.2209 3.5711 3.5711 3.7449 3.7449 3.8481 3.8481 4.0098 4.0098 4.2542 4.2542 4.4531 4.4531 5.5097 5.5097 5.7841 5.7841 5.9505 5.9505 6.9480 6.9480 7.2880 7.2880 9.6385 9.6385 14.8744 14.8744 16.8471 16.8471 18.3787 18.3787 19.1245 19.1245 k = 0.1304 0.5795 0.4122 ( 2065 PWs) bands (ev): 2.5082 2.5082 2.6239 2.6239 2.6804 2.6804 2.8433 2.8433 3.0047 3.0047 3.2267 3.2267 3.5455 3.5455 3.7407 3.7407 3.8356 3.8356 4.0086 4.0086 4.2464 4.2464 4.4552 4.4552 5.4983 5.4983 5.7860 5.7860 5.9550 5.9550 6.9430 6.9430 7.2534 7.2534 9.8211 9.8211 14.6367 14.6367 16.9417 16.9417 18.4323 18.4323 19.0669 19.0669 k = 0.1159 0.5756 0.4169 ( 2069 PWs) bands (ev): 2.5192 2.5192 2.6242 2.6242 2.6771 2.6771 2.8493 2.8493 3.0189 3.0189 3.2323 3.2323 3.5184 3.5184 3.7364 3.7364 3.8246 3.8246 4.0079 4.0079 4.2383 4.2383 4.4572 4.4572 5.4881 5.4881 5.7878 5.7878 5.9593 5.9593 6.9390 6.9390 7.2223 7.2223 10.0029 10.0029 14.4054 14.4054 17.0381 17.0381 18.4857 18.4857 18.9866 18.9866 k = 0.1014 0.5716 0.4216 ( 2069 PWs) bands (ev): 2.5282 2.5282 2.6264 2.6264 2.6745 2.6745 2.8549 2.8549 3.0332 3.0332 3.2375 3.2375 3.4904 3.4904 3.7319 3.7319 3.8152 3.8152 4.0077 4.0077 4.2303 4.2303 4.4591 4.4591 5.4792 5.4792 5.7893 5.7893 5.9633 5.9633 6.9360 6.9360 7.1948 7.1948 10.1820 10.1820 14.1825 14.1825 17.1359 17.1359 18.5364 18.5364 18.8974 18.8974 k = 0.0869 0.5677 0.4263 ( 2066 PWs) bands (ev): 2.5347 2.5347 2.6302 2.6302 2.6730 2.6730 2.8601 2.8601 3.0474 3.0474 3.2425 3.2425 3.4623 3.4623 3.7276 3.7276 3.8075 3.8075 4.0079 4.0079 4.2225 4.2225 4.4608 4.4608 5.4717 5.4717 5.7907 5.7907 5.9670 5.9670 6.9337 6.9337 7.1709 7.1709 10.3561 10.3561 13.9704 13.9704 17.2342 17.2342 18.5762 18.5762 18.8146 18.8146 k = 0.0724 0.5638 0.4310 ( 2068 PWs) bands (ev): 2.5390 2.5390 2.6346 2.6346 2.6725 2.6725 2.8648 2.8648 3.0613 3.0613 3.2473 3.2473 3.4347 3.4347 3.7236 3.7236 3.8012 3.8012 4.0082 4.0082 4.2153 4.2153 4.4623 4.4623 5.4654 5.4654 5.7918 5.7918 5.9702 5.9702 6.9321 6.9321 7.1505 7.1505 10.5220 10.5220 13.7723 13.7723 17.3320 17.3320 18.5766 18.5766 18.7711 18.7711 k = 0.0580 0.5599 0.4356 ( 2068 PWs) bands (ev): 2.5415 2.5415 2.6387 2.6387 2.6736 2.6736 2.8687 2.8687 3.0743 3.0743 3.2519 3.2519 3.4086 3.4086 3.7200 3.7200 3.7962 3.7962 4.0088 4.0088 4.2089 4.2089 4.4635 4.4635 5.4603 5.4603 5.7928 5.7928 5.9729 5.9729 6.9311 6.9311 7.1338 7.1338 10.6751 10.6751 13.5929 13.5929 17.4274 17.4274 18.5171 18.5171 18.7912 18.7912 k = 0.0435 0.5559 0.4403 ( 2066 PWs) bands (ev): 2.5429 2.5429 2.6415 2.6415 2.6759 2.6759 2.8720 2.8720 3.0859 3.0859 3.2566 3.2566 3.3850 3.3850 3.7171 3.7171 3.7926 3.7926 4.0093 4.0093 4.2036 4.2036 4.4645 4.4645 5.4564 5.4564 5.7935 5.7935 5.9751 5.9751 6.9305 6.9305 7.1206 7.1206 10.8089 10.8089 13.4386 13.4386 17.5173 17.5173 18.4353 18.4353 18.8413 18.8413 k = 0.0290 0.5520 0.4450 ( 2066 PWs) bands (ev): 2.5436 2.5436 2.6431 2.6431 2.6786 2.6786 2.8744 2.8744 3.0952 3.0952 3.2610 3.2610 3.3655 3.3655 3.7150 3.7150 3.7902 3.7902 4.0097 4.0097 4.1997 4.1997 4.4652 4.4652 5.4536 5.4536 5.7941 5.7941 5.9766 5.9766 6.9301 6.9301 7.1112 7.1112 10.9152 10.9152 13.3176 13.3176 17.5958 17.5958 18.3576 18.3576 18.9013 18.9013 k = 0.0145 0.5481 0.4497 ( 2064 PWs) bands (ev): 2.5439 2.5439 2.6439 2.6439 2.6806 2.6806 2.8759 2.8759 3.1014 3.1014 3.2647 3.2647 3.3521 3.3521 3.7137 3.7137 3.7887 3.7887 4.0100 4.0100 4.1973 4.1973 4.4656 4.4656 5.4519 5.4519 5.7944 5.7944 5.9776 5.9776 6.9300 6.9300 7.1055 7.1055 10.9846 10.9846 13.2395 13.2395 17.6528 17.6528 18.3000 18.3000 18.9655 18.9655 k = 0.0000 0.5442 0.4544 ( 2064 PWs) bands (ev): 2.5440 2.5440 2.6441 2.6441 2.6814 2.6814 2.8764 2.8764 3.1035 3.1035 3.2662 3.2662 3.3472 3.3472 3.7133 3.7133 3.7882 3.7882 4.0101 4.0101 4.1964 4.1964 4.4658 4.4658 5.4514 5.4514 5.7945 5.7945 5.9779 5.9779 6.9300 6.9300 7.1036 7.1036 11.0088 11.0088 13.2123 13.2123 17.6744 17.6744 18.2781 18.2781 19.0258 19.0258 k = 0.0000 0.5442 0.4544 ( 2064 PWs) bands (ev): 2.5440 2.5440 2.6441 2.6441 2.6814 2.6814 2.8764 2.8764 3.1035 3.1035 3.2662 3.2662 3.3472 3.3472 3.7133 3.7133 3.7882 3.7882 4.0101 4.0101 4.1964 4.1964 4.4658 4.4658 5.4514 5.4514 5.7945 5.7945 5.9779 5.9779 6.9300 6.9300 7.1036 7.1036 11.0088 11.0088 13.2123 13.2123 17.6744 17.6744 18.2781 18.2781 19.0258 19.0258 k = 0.0061 0.5349 0.4655 ( 2070 PWs) bands (ev): 2.5442 2.5442 2.6442 2.6442 2.6815 2.6815 2.8762 2.8762 3.1036 3.1036 3.2659 3.2659 3.3477 3.3477 3.7129 3.7129 3.7886 3.7886 4.0093 4.0093 4.1965 4.1965 4.4654 4.4654 5.4516 5.4516 5.7941 5.7941 5.9768 5.9768 6.9310 6.9310 7.1072 7.1072 11.0116 11.0116 13.2128 13.2128 17.6287 17.6287 18.2100 18.2100 19.0459 19.0459 k = 0.0122 0.5257 0.4766 ( 2070 PWs) bands (ev): 2.5451 2.5451 2.6449 2.6449 2.6817 2.6817 2.8758 2.8758 3.1039 3.1039 3.2650 3.2650 3.3494 3.3494 3.7119 3.7119 3.7895 3.7895 4.0072 4.0072 4.1967 4.1967 4.4644 4.4644 5.4522 5.4522 5.7930 5.7930 5.9735 5.9735 6.9341 6.9341 7.1179 7.1179 11.0201 11.0201 13.2144 13.2144 17.5074 17.5074 18.0485 18.0485 19.1575 19.1575 k = 0.0183 0.5164 0.4877 ( 2070 PWs) bands (ev): 2.5465 2.5465 2.6461 2.6461 2.6822 2.6822 2.8750 2.8750 3.1044 3.1044 3.2636 3.2636 3.3521 3.3521 3.7104 3.7104 3.7910 3.7910 4.0037 4.0037 4.1971 4.1971 4.4627 4.4627 5.4532 5.4532 5.7911 5.7911 5.9683 5.9683 6.9396 6.9396 7.1354 7.1354 11.0342 11.0342 13.2171 13.2171 17.3390 17.3390 17.8470 17.8470 19.3254 19.3254 k = 0.0244 0.5072 0.4988 ( 2070 PWs) bands (ev): 2.5485 2.5485 2.6477 2.6477 2.6828 2.6828 2.8740 2.8740 3.1051 3.1051 3.2619 3.2619 3.3557 3.3557 3.7085 3.7085 3.7929 3.7929 3.9989 3.9989 4.1974 4.1974 4.4604 4.4604 5.4545 5.4545 5.7885 5.7885 5.9613 5.9613 6.9476 6.9476 7.1593 7.1593 11.0538 11.0538 13.2209 13.2209 17.1445 17.1445 17.6295 17.6295 19.5225 19.5225 k = 0.0305 0.4979 0.5099 ( 2070 PWs) bands (ev): 2.5509 2.5509 2.6497 2.6497 2.6836 2.6836 2.8728 2.8728 3.1059 3.1059 3.2599 3.2599 3.3600 3.3600 3.7062 3.7062 3.7951 3.7951 3.9931 3.9931 4.1976 4.1976 4.4575 4.4575 5.4561 5.4561 5.7853 5.7853 5.9528 5.9528 6.9583 6.9583 7.1891 7.1891 11.0789 11.0789 13.2257 13.2257 16.9360 16.9360 17.4055 17.4055 19.7328 19.7328 k = 0.0366 0.4886 0.5209 ( 2072 PWs) bands (ev): 2.5539 2.5539 2.6522 2.6522 2.6846 2.6846 2.8712 2.8712 3.1069 3.1069 3.2579 3.2579 3.3650 3.3650 3.7038 3.7038 3.7974 3.7974 3.9863 3.9863 4.1976 4.1976 4.4540 4.4540 5.4579 5.4579 5.7816 5.7816 5.9432 5.9432 6.9720 6.9720 7.2243 7.2243 11.1094 11.1094 13.2315 13.2315 16.7199 16.7199 17.1789 17.1789 19.9327 19.9327 k = 0.0427 0.4794 0.5320 ( 2072 PWs) bands (ev): 2.5573 2.5573 2.6550 2.6550 2.6858 2.6858 2.8694 2.8694 3.1081 3.1081 3.2559 3.2559 3.3705 3.3705 3.7012 3.7012 3.7998 3.7998 3.9787 3.9787 4.1972 4.1972 4.4499 4.4499 5.4598 5.4598 5.7774 5.7774 5.9327 5.9327 6.9887 6.9887 7.2645 7.2645 11.1452 11.1452 13.2382 13.2382 16.4999 16.4999 16.9517 16.9517 19.9703 19.9703 k = 0.0488 0.4701 0.5431 ( 2074 PWs) bands (ev): 2.5612 2.5612 2.6582 2.6582 2.6871 2.6871 2.8673 2.8673 3.1094 3.1094 3.2540 3.2540 3.3764 3.3764 3.6987 3.6987 3.8020 3.8020 3.9705 3.9705 4.1963 4.1963 4.4454 4.4454 5.4617 5.4617 5.7729 5.7729 5.9218 5.9218 7.0085 7.0085 7.3094 7.3094 11.1862 11.1862 13.2459 13.2459 16.2783 16.2783 16.7250 16.7250 19.8754 19.8754 k = 0.0549 0.4609 0.5542 ( 2072 PWs) bands (ev): 2.5656 2.5656 2.6619 2.6619 2.6886 2.6886 2.8649 2.8649 3.1108 3.1108 3.2523 3.2523 3.3826 3.3826 3.6963 3.6963 3.8041 3.8041 3.9618 3.9618 4.1948 4.1948 4.4406 4.4406 5.4634 5.4634 5.7681 5.7681 5.9107 5.9107 7.0315 7.0315 7.3585 7.3585 11.2322 11.2322 13.2543 13.2543 16.0564 16.0564 16.4995 16.4995 19.7552 19.7552 k = 0.0610 0.4516 0.5653 ( 2068 PWs) bands (ev): 2.5703 2.5703 2.6658 2.6658 2.6903 2.6903 2.8624 2.8624 3.1124 3.1124 3.2508 3.2508 3.3891 3.3891 3.6940 3.6940 3.8060 3.8060 3.9527 3.9527 4.1925 4.1925 4.4354 4.4354 5.4649 5.4649 5.7633 5.7633 5.8997 5.8997 7.0578 7.0578 7.4117 7.4117 11.2830 11.2830 13.2635 13.2635 15.8354 15.8354 16.2756 16.2756 19.6233 19.6233 k = 0.0671 0.4424 0.5764 ( 2068 PWs) bands (ev): 2.5753 2.5753 2.6699 2.6699 2.6923 2.6923 2.8596 2.8596 3.1140 3.1140 3.2496 3.2496 3.3959 3.3959 3.6919 3.6919 3.8074 3.8074 3.9434 3.9434 4.1895 4.1895 4.4300 4.4300 5.4659 5.4659 5.7584 5.7584 5.8891 5.8891 7.0873 7.0873 7.4687 7.4687 11.3385 11.3385 13.2731 13.2731 15.6160 15.6160 16.0536 16.0536 19.4837 19.4837 k = 0.0732 0.4331 0.5874 ( 2066 PWs) bands (ev): 2.5807 2.5807 2.6740 2.6740 2.6947 2.6947 2.8566 2.8566 3.1158 3.1158 3.2486 3.2486 3.4027 3.4027 3.6900 3.6900 3.8084 3.8084 3.9341 3.9341 4.1856 4.1856 4.4245 4.4245 5.4665 5.4665 5.7538 5.7538 5.8790 5.8790 7.1202 7.1202 7.5292 7.5292 11.3984 11.3984 13.2830 13.2830 15.3989 15.3989 15.8337 15.8337 19.3385 19.3385 k = 0.0793 0.4239 0.5985 ( 2068 PWs) bands (ev): 2.5863 2.5863 2.6780 2.6780 2.6975 2.6975 2.8535 2.8535 3.1177 3.1177 3.2479 3.2479 3.4097 3.4097 3.6884 3.6884 3.8088 3.8088 3.9247 3.9247 4.1807 4.1807 4.4189 4.4189 5.4665 5.4665 5.7494 5.7494 5.8696 5.8696 7.1564 7.1564 7.5931 7.5931 11.4627 11.4627 13.2927 13.2927 15.1849 15.1849 15.6161 15.6161 19.1895 19.1895 k = 0.0854 0.4146 0.6096 ( 2070 PWs) bands (ev): 2.5920 2.5920 2.6816 2.6816 2.7010 2.7010 2.8504 2.8504 3.1197 3.1197 3.2476 3.2476 3.4168 3.4168 3.6870 3.6870 3.8086 3.8086 3.9154 3.9154 4.1749 4.1749 4.4134 4.4134 5.4657 5.4657 5.7453 5.7453 5.8610 5.8610 7.1960 7.1960 7.6602 7.6602 11.5311 11.5311 13.3016 13.3016 14.9749 14.9749 15.4010 15.4010 19.0377 19.0377 k = 0.0915 0.4053 0.6207 ( 2070 PWs) bands (ev): 2.5980 2.5980 2.6848 2.6848 2.7052 2.7052 2.8471 2.8471 3.1220 3.1220 3.2475 3.2475 3.4240 3.4240 3.6859 3.6859 3.8078 3.8078 3.9063 3.9063 4.1681 4.1681 4.4080 4.4080 5.4643 5.4643 5.7417 5.7417 5.8535 5.8535 7.2390 7.2390 7.7303 7.7303 11.6033 11.6033 13.3089 13.3089 14.7698 14.7698 15.1887 15.1887 18.8843 18.8843 k = 0.0976 0.3961 0.6318 ( 2072 PWs) bands (ev): 2.6041 2.6041 2.6875 2.6875 2.7099 2.7099 2.8437 2.8437 3.1244 3.1244 3.2477 3.2477 3.4311 3.4311 3.6851 3.6851 3.8064 3.8064 3.8976 3.8976 4.1604 4.1604 4.4028 4.4028 5.4621 5.4621 5.7385 5.7385 5.8469 5.8469 7.2854 7.2854 7.8034 7.8034 11.6790 11.6790 13.3128 13.3128 14.5715 14.5715 14.9792 14.9792 18.7300 18.7300 k = 0.1037 0.3868 0.6429 ( 2074 PWs) bands (ev): 2.6103 2.6103 2.6898 2.6898 2.7152 2.7152 2.8404 2.8404 3.1269 3.1269 3.2481 3.2481 3.4382 3.4382 3.6844 3.6844 3.8042 3.8042 3.8892 3.8892 4.1517 4.1517 4.3979 4.3979 5.4591 5.4591 5.7358 5.7358 5.8414 5.8414 7.3352 7.3352 7.8794 7.8794 11.7580 11.7580 13.3111 13.3111 14.3825 14.3825 14.7731 14.7731 18.5756 18.5756 k = 0.1098 0.3776 0.6539 ( 2072 PWs) bands (ev): 2.6165 2.6165 2.6918 2.6918 2.7207 2.7207 2.8373 2.8373 3.1298 3.1298 3.2487 3.2487 3.4453 3.4453 3.6841 3.6841 3.8016 3.8016 3.8813 3.8813 4.1422 4.1422 4.3932 4.3932 5.4555 5.4555 5.7334 5.7334 5.8371 5.8371 7.3885 7.3885 7.9582 7.9582 11.8399 11.8399 13.2993 13.2993 14.2067 14.2067 14.5708 14.5708 18.4216 18.4216 k = 0.1159 0.3683 0.6650 ( 2080 PWs) bands (ev): 2.6226 2.6226 2.6935 2.6935 2.7263 2.7263 2.8343 2.8343 3.1328 3.1328 3.2495 3.2495 3.4522 3.4522 3.6837 3.6837 3.7982 3.7982 3.8737 3.8737 4.1320 4.1320 4.3888 4.3888 5.4513 5.4513 5.7314 5.7314 5.8338 5.8338 7.4452 7.4452 8.0397 8.0397 11.9241 11.9241 13.2708 13.2708 14.0501 14.0501 14.3735 14.3735 18.2687 18.2687 k = 0.1220 0.3591 0.6761 ( 2080 PWs) bands (ev): 2.6287 2.6287 2.6952 2.6952 2.7318 2.7318 2.8317 2.8317 3.1361 3.1361 3.2506 3.2506 3.4590 3.4590 3.6836 3.6836 3.7946 3.7946 3.8665 3.8665 4.1211 4.1211 4.3848 4.3848 5.4466 5.4466 5.7296 5.7296 5.8317 5.8317 7.5054 7.5054 8.1239 8.1239 12.0102 12.0102 13.2169 13.2169 13.9192 13.9192 14.1843 14.1843 18.1174 18.1174 k = 0.1280 0.3498 0.6872 ( 2080 PWs) bands (ev): 2.6347 2.6347 2.6967 2.6967 2.7369 2.7369 2.8295 2.8295 3.1396 3.1396 3.2518 3.2518 3.4656 3.4656 3.6834 3.6834 3.7906 3.7906 3.8598 3.8598 4.1097 4.1097 4.3810 4.3810 5.4416 5.4416 5.7279 5.7279 5.8306 5.8306 7.5689 7.5689 8.2108 8.2108 12.0969 12.0969 13.1309 13.1309 13.8117 13.8117 14.0128 14.0128 17.9681 17.9681 k = 0.1341 0.3406 0.6983 ( 2068 PWs) bands (ev): 2.6406 2.6406 2.6983 2.6983 2.7418 2.7418 2.8280 2.8280 3.1434 3.1434 3.2532 3.2532 3.4720 3.4720 3.6833 3.6833 3.7867 3.7867 3.8535 3.8535 4.0979 4.0979 4.3776 4.3776 5.4363 5.4363 5.7264 5.7264 5.8305 5.8305 7.6358 7.6358 8.3003 8.3003 12.1825 12.1825 13.0151 13.0151 13.6965 13.6965 13.8897 13.8897 17.8212 17.8212 k = 0.1402 0.3313 0.7094 ( 2062 PWs) bands (ev): 2.6462 2.6462 2.6997 2.6997 2.7459 2.7459 2.8271 2.8271 3.1475 3.1475 3.2547 3.2547 3.4780 3.4780 3.6830 3.6830 3.7828 3.7828 3.8475 3.8475 4.0858 4.0858 4.3745 4.3745 5.4308 5.4308 5.7250 5.7250 5.8313 5.8313 7.7061 7.7061 8.3924 8.3924 12.2632 12.2632 12.8807 12.8807 13.5453 13.5453 13.8358 13.8358 17.6770 17.6770 k = 0.1463 0.3220 0.7204 ( 2064 PWs) bands (ev): 2.6515 2.6515 2.7011 2.7011 2.7493 2.7493 2.8270 2.8270 3.1518 3.1518 3.2563 3.2563 3.4835 3.4835 3.6823 3.6823 3.7790 3.7790 3.8416 3.8416 4.0735 4.0735 4.3716 4.3716 5.4253 5.4253 5.7235 5.7235 5.8329 5.8329 7.7795 7.7795 8.4870 8.4870 12.3286 12.3286 12.7448 12.7448 13.3802 13.3802 13.8218 13.8218 17.5359 17.5359 k = 0.1524 0.3128 0.7315 ( 2062 PWs) bands (ev): 2.6564 2.6564 2.7024 2.7024 2.7520 2.7520 2.8276 2.8276 3.1563 3.1563 3.2581 3.2581 3.4886 3.4886 3.6812 3.6812 3.7757 3.7757 3.8360 3.8360 4.0613 4.0613 4.3690 4.3690 5.4199 5.4199 5.7221 5.7221 5.8352 5.8352 7.8562 7.8562 8.5842 8.5842 12.3464 12.3464 12.6413 12.6413 13.2205 13.2205 13.8270 13.8270 17.3983 17.3983 k = 0.1585 0.3035 0.7426 ( 2062 PWs) bands (ev): 2.6610 2.6610 2.7037 2.7037 2.7541 2.7541 2.8290 2.8290 3.1611 3.1611 3.2600 3.2600 3.4931 3.4931 3.6798 3.6798 3.7730 3.7730 3.8307 3.8307 4.0491 4.0491 4.3667 4.3667 5.4145 5.4145 5.7208 5.7208 5.8379 5.8379 7.9359 7.9359 8.6840 8.6840 12.2699 12.2699 12.6066 12.6066 13.0845 13.0845 13.8428 13.8428 17.2645 17.2645 k = 0.1646 0.2943 0.7537 ( 2064 PWs) bands (ev): 2.6650 2.6650 2.7048 2.7048 2.7556 2.7556 2.8311 2.8311 3.1660 3.1660 3.2620 3.2620 3.4969 3.4969 3.6779 3.6779 3.7709 3.7709 3.8256 3.8256 4.0371 4.0371 4.3645 4.3645 5.4093 5.4093 5.7194 5.7194 5.8411 5.8411 8.0185 8.0185 8.7863 8.7863 12.1324 12.1324 12.5775 12.5775 13.0058 13.0058 13.8653 13.8653 17.1348 17.1348 k = 0.1707 0.2850 0.7648 ( 2068 PWs) bands (ev): 2.6687 2.6687 2.7058 2.7058 2.7568 2.7568 2.8336 2.8336 3.1710 3.1710 3.2641 3.2641 3.5000 3.5000 3.6755 3.6755 3.7694 3.7694 3.8208 3.8208 4.0254 4.0254 4.3625 4.3625 5.4044 5.4044 5.7181 5.7181 5.8445 5.8445 8.1039 8.1039 8.8912 8.8912 11.9767 11.9767 12.4879 12.4879 13.0097 13.0097 13.8923 13.8923 17.0095 17.0095 k = 0.1768 0.2758 0.7759 ( 2066 PWs) bands (ev): 2.6719 2.6719 2.7065 2.7065 2.7578 2.7578 2.8364 2.8364 3.1762 3.1762 3.2664 3.2664 3.5024 3.5024 3.6728 3.6728 3.7688 3.7688 3.8164 3.8164 4.0141 4.0141 4.3608 4.3608 5.3998 5.3998 5.7168 5.7168 5.8481 5.8481 8.1918 8.1918 8.9987 8.9987 11.8166 11.8166 12.3529 12.3529 13.0682 13.0682 13.9224 13.9224 16.8891 16.8891 k = 0.1829 0.2665 0.7869 ( 2068 PWs) bands (ev): 2.6747 2.6747 2.7069 2.7069 2.7589 2.7589 2.8394 2.8394 3.1814 3.1814 3.2687 3.2687 3.5040 3.5040 3.6698 3.6698 3.7687 3.7687 3.8124 3.8124 4.0033 4.0033 4.3592 4.3592 5.3954 5.3954 5.7157 5.7157 5.8517 5.8517 8.2819 8.2819 9.1086 9.1086 11.6567 11.6567 12.1999 12.1999 13.1497 13.1497 13.9546 13.9546 16.7739 16.7739 k = 0.1890 0.2573 0.7980 ( 2068 PWs) bands (ev): 2.6771 2.6771 2.7070 2.7070 2.7601 2.7601 2.8424 2.8424 3.1866 3.1866 3.2711 3.2711 3.5048 3.5048 3.6667 3.6667 3.7693 3.7693 3.8087 3.8087 3.9930 3.9930 4.3578 4.3578 5.3914 5.3914 5.7146 5.7146 5.8553 5.8553 8.3738 8.3738 9.2211 9.2211 11.4992 11.4992 12.0409 12.0409 13.2403 13.2403 13.9879 13.9879 16.6643 16.6643 k = 0.1951 0.2480 0.8091 ( 2068 PWs) bands (ev): 2.6792 2.6792 2.7067 2.7067 2.7616 2.7616 2.8454 2.8454 3.1916 3.1916 3.2735 3.2735 3.5049 3.5049 3.6636 3.6636 3.7703 3.7703 3.8055 3.8055 3.9833 3.9833 4.3566 4.3566 5.3878 5.3878 5.7135 5.7135 5.8588 5.8588 8.4671 8.4671 9.3362 9.3362 11.3455 11.3455 11.8804 11.8804 13.3341 13.3341 14.0218 14.0218 16.5608 16.5608 k = 0.2012 0.2387 0.8202 ( 2066 PWs) bands (ev): 2.6811 2.6811 2.7060 2.7060 2.7632 2.7632 2.8481 2.8481 3.1965 3.1965 3.2759 3.2759 3.5043 3.5043 3.6606 3.6606 3.7717 3.7717 3.8027 3.8027 3.9744 3.9744 4.3555 4.3555 5.3845 5.3845 5.7126 5.7126 5.8621 5.8621 8.5609 8.5609 9.4537 9.4537 11.1970 11.1970 11.7204 11.7204 13.4278 13.4278 14.0555 14.0555 16.4638 16.4638 k = 0.2073 0.2295 0.8313 ( 2060 PWs) bands (ev): 2.6828 2.6828 2.7051 2.7051 2.7650 2.7650 2.8507 2.8507 3.2012 3.2012 3.2782 3.2782 3.5032 3.5032 3.6578 3.6578 3.7735 3.7735 3.8003 3.8003 3.9662 3.9662 4.3546 4.3546 5.3816 5.3816 5.7118 5.7118 5.8652 5.8652 8.6544 8.6544 9.5736 9.5736 11.0550 11.0550 11.5619 11.5619 13.5190 13.5190 14.0882 14.0882 16.3741 16.3741 k = 0.2134 0.2202 0.8424 ( 2056 PWs) bands (ev): 2.6844 2.6844 2.7039 2.7039 2.7667 2.7667 2.8530 2.8530 3.2055 3.2055 3.2804 3.2804 3.5017 3.5017 3.6552 3.6552 3.7755 3.7755 3.7982 3.7982 3.9588 3.9588 4.3538 4.3538 5.3791 5.3791 5.7111 5.7111 5.8679 5.8679 8.7461 8.7461 9.6958 9.6958 10.9210 10.9210 11.4055 11.4055 13.6055 13.6055 14.1190 14.1190 16.2922 16.2922 k = 0.2195 0.2110 0.8534 ( 2058 PWs) bands (ev): 2.6858 2.6858 2.7025 2.7025 2.7684 2.7684 2.8549 2.8549 3.2093 3.2093 3.2824 3.2824 3.4999 3.4999 3.6529 3.6529 3.7774 3.7774 3.7964 3.7964 3.9524 3.9524 4.3531 4.3531 5.3770 5.3770 5.7105 5.7105 5.8703 5.8703 8.8341 8.8341 9.8201 9.8201 10.7974 10.7974 11.2517 11.2517 13.6850 13.6850 14.1473 14.1473 16.2192 16.2192 k = 0.2256 0.2017 0.8645 ( 2056 PWs) bands (ev): 2.6873 2.6873 2.7011 2.7011 2.7699 2.7699 2.8565 2.8565 3.2126 3.2126 3.2841 3.2841 3.4981 3.4981 3.6510 3.6510 3.7793 3.7793 3.7949 3.7949 3.9469 3.9469 4.3526 4.3526 5.3752 5.3752 5.7100 5.7100 5.8723 5.8723 8.9159 8.9159 9.9459 9.9459 10.6871 10.6871 11.1008 11.1008 13.7553 13.7553 14.1720 14.1720 16.1560 16.1560 k = 0.2317 0.1925 0.8756 ( 2056 PWs) bands (ev): 2.6886 2.6886 2.6997 2.6997 2.7711 2.7711 2.8577 2.8577 3.2153 3.2153 3.2856 3.2856 3.4965 3.4965 3.6495 3.6495 3.7810 3.7810 3.7937 3.7937 3.9426 3.9426 4.3521 4.3521 5.3739 5.3739 5.7096 5.7096 5.8739 5.8739 8.9877 8.9877 10.0720 10.0720 10.5947 10.5947 10.9534 10.9534 13.8138 13.8138 14.1923 14.1923 16.1042 16.1042 k = 0.2378 0.1832 0.8867 ( 2060 PWs) bands (ev): 2.6897 2.6897 2.6983 2.6983 2.7720 2.7720 2.8586 2.8586 3.2172 3.2172 3.2866 3.2866 3.4952 3.4952 3.6483 3.6483 3.7825 3.7825 3.7926 3.7926 3.9394 3.9394 4.3518 4.3518 5.3729 5.3729 5.7093 5.7093 5.8751 5.8751 9.0448 9.0448 10.1944 10.1944 10.5276 10.5276 10.8108 10.8108 13.8579 13.8579 14.2074 14.2074 16.0655 16.0655 k = 0.2439 0.1740 0.8978 ( 2054 PWs) bands (ev): 2.6908 2.6908 2.6973 2.6973 2.7727 2.7727 2.8592 2.8592 3.2185 3.2185 3.2873 3.2873 3.4943 3.4943 3.6478 3.6478 3.7836 3.7836 3.7919 3.7919 3.9375 3.9375 4.3517 4.3517 5.3723 5.3723 5.7091 5.7091 5.8758 5.8758 9.0821 9.0821 10.2979 10.2979 10.5033 10.5033 10.6764 10.6764 13.8855 13.8855 14.2168 14.2168 16.0413 16.0413 k = 0.2500 0.1647 0.9089 ( 2052 PWs) bands (ev): 2.6912 2.6912 2.6968 2.6968 2.7729 2.7729 2.8594 2.8594 3.2189 3.2189 3.2875 3.2875 3.4941 3.4941 3.6476 3.6476 3.7840 3.7840 3.7916 3.7916 3.9368 3.9368 4.3516 4.3516 5.3722 5.3722 5.7091 5.7091 5.8760 5.8760 9.0951 9.0951 10.3393 10.3393 10.5433 10.5433 10.5759 10.5759 13.8949 13.8949 14.2200 14.2200 16.0331 16.0331 k = 0.2500 0.1647 0.9089 ( 2052 PWs) bands (ev): 2.6912 2.6912 2.6968 2.6968 2.7729 2.7729 2.8594 2.8594 3.2189 3.2189 3.2875 3.2875 3.4941 3.4941 3.6476 3.6476 3.7840 3.7840 3.7916 3.7916 3.9368 3.9368 4.3516 4.3516 5.3722 5.3722 5.7091 5.7091 5.8760 5.8760 9.0951 9.0951 10.3393 10.3393 10.5433 10.5433 10.5759 10.5759 13.8949 13.8949 14.2200 14.2200 16.0331 16.0331 k = 0.2609 0.1719 0.9003 ( 2056 PWs) bands (ev): 2.6752 2.6752 2.7118 2.7118 2.7732 2.7732 2.8594 2.8594 3.2190 3.2190 3.2877 3.2877 3.4948 3.4948 3.6474 3.6474 3.7837 3.7837 3.7914 3.7914 3.9371 3.9371 4.3516 4.3516 5.3725 5.3725 5.7089 5.7089 5.8763 5.8763 9.0917 9.0917 10.3111 10.3111 10.5005 10.5005 10.6559 10.6559 13.8272 13.8272 14.2867 14.2867 15.9709 15.9709 k = 0.2717 0.1790 0.8917 ( 2056 PWs) bands (ev): 2.6559 2.6559 2.7278 2.7278 2.7746 2.7746 2.8596 2.8596 3.2196 3.2196 3.2880 3.2880 3.4971 3.4971 3.6472 3.6472 3.7825 3.7825 3.7910 3.7910 3.9379 3.9379 4.3517 4.3517 5.3734 5.3734 5.7082 5.7082 5.8770 5.8770 9.0828 9.0828 10.2562 10.2562 10.4511 10.4511 10.7856 10.7856 13.6886 13.6886 14.4221 14.4221 15.8592 15.8592 k = 0.2826 0.1862 0.8831 ( 2056 PWs) bands (ev): 2.6363 2.6363 2.7415 2.7415 2.7776 2.7776 2.8598 2.8598 3.2205 3.2205 3.2887 3.2887 3.5010 3.5010 3.6467 3.6467 3.7800 3.7800 3.7909 3.7909 3.9392 3.9392 4.3518 4.3518 5.3750 5.3750 5.7073 5.7073 5.8782 5.8782 9.0703 9.0703 10.1948 10.1948 10.4065 10.4065 10.9317 10.9317 13.5281 13.5281 14.5770 14.5770 15.7462 15.7462 k = 0.2935 0.1933 0.8746 ( 2059 PWs) bands (ev): 2.6164 2.6164 2.7518 2.7518 2.7828 2.7828 2.8600 2.8600 3.2216 3.2216 3.2897 3.2897 3.5063 3.5063 3.6461 3.6461 3.7763 3.7763 3.7911 3.7911 3.9409 3.9409 4.3520 4.3520 5.3772 5.3772 5.7059 5.7059 5.8798 5.8798 9.0555 9.0555 10.1326 10.1326 10.3664 10.3664 11.0873 11.0873 13.3576 13.3576 14.7380 14.7380 15.6428 15.6428 k = 0.3043 0.2005 0.8660 ( 2067 PWs) bands (ev): 2.5965 2.5965 2.7584 2.7584 2.7907 2.7907 2.8603 2.8603 3.2227 3.2227 3.2911 3.2911 3.5129 3.5129 3.6454 3.6454 3.7714 3.7714 3.7915 3.7915 3.9430 3.9430 4.3521 4.3521 5.3800 5.3800 5.7042 5.7042 5.8819 5.8819 9.0394 9.0394 10.0720 10.0720 10.3301 10.3301 11.2498 11.2498 13.1809 13.1809 14.8978 14.8978 15.5552 15.5552 k = 0.3152 0.2077 0.8574 ( 2065 PWs) bands (ev): 2.5769 2.5769 2.7626 2.7626 2.8001 2.8001 2.8606 2.8606 3.2237 3.2237 3.2929 3.2929 3.5207 3.5207 3.6448 3.6448 3.7658 3.7658 3.7922 3.7922 3.9455 3.9455 4.3523 4.3523 5.3833 5.3833 5.7023 5.7023 5.8843 5.8843 9.0226 9.0226 10.0141 10.0141 10.2971 10.2971 11.4177 11.4177 13.0003 13.0003 15.0426 15.0426 15.4964 15.4964 k = 0.3261 0.2148 0.8488 ( 2068 PWs) bands (ev): 2.5577 2.5577 2.7654 2.7654 2.8097 2.8097 2.8608 2.8608 3.2241 3.2241 3.2952 3.2952 3.5294 3.5294 3.6446 3.6446 3.7597 3.7597 3.7931 3.7931 3.9482 3.9482 4.3523 4.3523 5.3871 5.3871 5.7002 5.7002 5.8871 5.8871 9.0056 9.0056 9.9597 9.9597 10.2671 10.2671 11.5897 11.5897 12.8170 12.8170 15.1358 15.1358 15.5021 15.5021 k = 0.3370 0.2220 0.8403 ( 2065 PWs) bands (ev): 2.5390 2.5390 2.7677 2.7677 2.8187 2.8187 2.8610 2.8610 3.2240 3.2240 3.2980 3.2980 3.5385 3.5385 3.6453 3.6453 3.7532 3.7532 3.7943 3.7943 3.9510 3.9510 4.3523 4.3523 5.3913 5.3913 5.6978 5.6978 5.8901 5.8901 8.9887 8.9887 9.9091 9.9091 10.2399 10.2399 11.7646 11.7646 12.6330 12.6330 15.1454 15.1454 15.6038 15.6038 k = 0.3478 0.2291 0.8317 ( 2061 PWs) bands (ev): 2.5211 2.5211 2.7697 2.7697 2.8270 2.8270 2.8612 2.8612 3.2230 3.2230 3.3011 3.3011 3.5471 3.5471 3.6474 3.6474 3.7466 3.7466 3.7955 3.7955 3.9540 3.9540 4.3522 4.3522 5.3958 5.3958 5.6953 5.6953 5.8933 5.8933 8.9723 8.9723 9.8629 9.8629 10.2153 10.2153 11.9389 11.9389 12.4519 12.4519 15.1094 15.1094 15.7630 15.7630 k = 0.3587 0.2363 0.8231 ( 2059 PWs) bands (ev): 2.5039 2.5039 2.7717 2.7717 2.8344 2.8344 2.8613 2.8613 3.2213 3.2213 3.3045 3.3045 3.5543 3.5543 3.6515 3.6515 3.7403 3.7403 3.7971 3.7971 3.9570 3.9570 4.3520 4.3520 5.4007 5.4007 5.6928 5.6928 5.8966 5.8966 8.9564 8.9564 9.8212 9.8212 10.1932 10.1932 12.0881 12.0881 12.2989 12.2989 15.0620 15.0620 15.9448 15.9448 k = 0.3696 0.2435 0.8145 ( 2058 PWs) bands (ev): 2.4876 2.4876 2.7736 2.7736 2.8409 2.8409 2.8612 2.8612 3.2186 3.2186 3.3079 3.3079 3.5593 3.5593 3.6580 3.6580 3.7349 3.7349 3.7989 3.7989 3.9600 3.9600 4.3517 4.3517 5.4057 5.4057 5.6901 5.6901 5.8999 5.8999 8.9411 8.9411 9.7842 9.7842 10.1734 10.1734 12.0305 12.0305 12.3559 12.3559 15.0146 15.0146 16.1374 16.1374 k = 0.3804 0.2506 0.8060 ( 2060 PWs) bands (ev): 2.4724 2.4724 2.7755 2.7755 2.8467 2.8467 2.8610 2.8610 3.2152 3.2152 3.3112 3.3112 3.5619 3.5619 3.6660 3.6660 3.7311 3.7311 3.8009 3.8009 3.9628 3.9628 4.3512 4.3512 5.4109 5.4109 5.6875 5.6875 5.9032 5.9032 8.9264 8.9264 9.7521 9.7521 10.1557 10.1557 11.8584 11.8584 12.5312 12.5312 14.9707 14.9707 16.3368 16.3368 k = 0.3913 0.2578 0.7974 ( 2055 PWs) bands (ev): 2.4583 2.4583 2.7774 2.7774 2.8518 2.8518 2.8606 2.8606 3.2111 3.2111 3.3143 3.3143 3.5624 3.5624 3.6735 3.6735 3.7308 3.7308 3.8033 3.8033 3.9655 3.9655 4.3507 4.3507 5.4163 5.4163 5.6848 5.6848 5.9064 5.9064 8.9123 8.9123 9.7251 9.7251 10.1401 10.1401 11.6773 11.6773 12.7198 12.7198 14.9316 14.9316 16.5413 16.5413 k = 0.4022 0.2649 0.7888 ( 2057 PWs) bands (ev): 2.4453 2.4453 2.7792 2.7792 2.8561 2.8561 2.8601 2.8601 3.2063 3.2063 3.3171 3.3171 3.5615 3.5615 3.6777 3.6777 3.7357 3.7357 3.8062 3.8062 3.9679 3.9679 4.3502 4.3502 5.4217 5.4217 5.6823 5.6823 5.9093 5.9093 8.8987 8.8987 9.7033 9.7033 10.1263 10.1263 11.4963 11.4963 12.9132 12.9132 14.8979 14.8979 16.7502 16.7502 k = 0.4130 0.2721 0.7802 ( 2061 PWs) bands (ev): 2.4336 2.4336 2.7809 2.7809 2.8590 2.8590 2.8601 2.8601 3.2009 3.2009 3.3194 3.3194 3.5597 3.5597 3.6775 3.6775 3.7458 3.7458 3.8098 3.8098 3.9701 3.9701 4.3496 4.3496 5.4272 5.4272 5.6798 5.6798 5.9120 5.9120 8.8853 8.8853 9.6868 9.6868 10.1139 10.1139 11.3180 11.3180 13.1096 13.1096 14.8698 14.8698 16.9629 16.9629 k = 0.4239 0.2793 0.7717 ( 2062 PWs) bands (ev): 2.4232 2.4232 2.7825 2.7825 2.8582 2.8582 2.8631 2.8631 3.1952 3.1952 3.3213 3.3213 3.5578 3.5578 3.6744 3.6744 3.7587 3.7587 3.8145 3.8145 3.9721 3.9721 4.3491 4.3491 5.4327 5.4327 5.6774 5.6774 5.9143 5.9143 8.8719 8.8719 9.6756 9.6756 10.1027 10.1027 11.1437 11.1437 13.3082 13.3082 14.8474 14.8474 17.1790 17.1790 k = 0.4348 0.2864 0.7631 ( 2064 PWs) bands (ev): 2.4142 2.4142 2.7838 2.7838 2.8570 2.8570 2.8658 2.8658 3.1893 3.1893 3.3227 3.3227 3.5561 3.5561 3.6696 3.6696 3.7716 3.7716 3.8209 3.8209 3.9739 3.9739 4.3488 4.3488 5.4382 5.4382 5.6752 5.6752 5.9161 5.9161 8.8581 8.8581 9.6698 9.6698 10.0919 10.0919 10.9753 10.9753 13.5086 13.5086 14.8310 14.8310 17.3984 17.3984 k = 0.4457 0.2936 0.7545 ( 2066 PWs) bands (ev): 2.4066 2.4066 2.7849 2.7849 2.8554 2.8554 2.8679 2.8679 3.1834 3.1834 3.3235 3.3235 3.5551 3.5551 3.6642 3.6642 3.7825 3.7825 3.8295 3.8295 3.9756 3.9756 4.3487 4.3487 5.4437 5.4437 5.6732 5.6732 5.9174 5.9174 8.8432 8.8432 9.6692 9.6692 10.0804 10.0804 10.8150 10.8150 13.7100 13.7100 14.8209 14.8209 17.6209 17.6209 k = 0.4565 0.3008 0.7459 ( 2058 PWs) bands (ev): 2.4005 2.4005 2.7857 2.7857 2.8536 2.8536 2.8695 2.8695 3.1777 3.1777 3.3238 3.3238 3.5549 3.5549 3.6585 3.6585 3.7906 3.7906 3.8400 3.8400 3.9776 3.9776 4.3490 4.3490 5.4491 5.4491 5.6714 5.6714 5.9182 5.9182 8.8265 8.8265 9.6736 9.6736 10.0662 10.0662 10.6661 10.6661 13.9116 13.9116 14.8177 14.8177 17.8462 17.8462 k = 0.4674 0.3079 0.7374 ( 2056 PWs) bands (ev): 2.3958 2.3958 2.7861 2.7861 2.8513 2.8513 2.8706 2.8706 3.1722 3.1722 3.3236 3.3236 3.5556 3.5556 3.6525 3.6525 3.7962 3.7962 3.8510 3.8510 3.9800 3.9800 4.3496 4.3496 5.4545 5.4545 5.6698 5.6698 5.9184 5.9184 8.8069 8.8069 9.6828 9.6828 10.0459 10.0459 10.5339 10.5339 14.1115 14.1115 14.8230 14.8230 18.0742 18.0742 k = 0.4783 0.3151 0.7288 ( 2050 PWs) bands (ev): 2.3926 2.3926 2.7861 2.7861 2.8487 2.8487 2.8713 2.8713 3.1674 3.1674 3.3230 3.3230 3.5574 3.5574 3.6466 3.6466 3.8003 3.8003 3.8609 3.8609 3.9834 3.9834 4.3506 4.3506 5.4598 5.4598 5.6685 5.6685 5.9180 5.9180 8.7829 8.7829 9.6957 9.6957 10.0144 10.0144 10.4260 10.4260 14.3061 14.3061 14.8401 14.8401 18.3045 18.3045 k = 0.4891 0.3222 0.7202 ( 2048 PWs) bands (ev): 2.3908 2.3908 2.7854 2.7854 2.8457 2.8457 2.8714 2.8714 3.1631 3.1631 3.3220 3.3220 3.5601 3.5601 3.6406 3.6406 3.8033 3.8033 3.8682 3.8682 3.9881 3.9881 4.3521 4.3521 5.4649 5.4649 5.6674 5.6674 5.9171 5.9171 8.7526 8.7526 9.7101 9.7101 9.9685 9.9685 10.3498 10.3498 14.4854 14.4854 14.8785 14.8785 18.5365 18.5365 k = 0.5000 0.3294 0.7116 ( 2048 PWs) bands (ev): 2.3905 2.3905 2.7838 2.7838 2.8423 2.8423 2.8712 2.8712 3.1596 3.1596 3.3206 3.3206 3.5638 3.5638 3.6348 3.6348 3.8055 3.8055 3.8723 3.8723 3.9945 3.9945 4.3540 4.3540 5.4699 5.4699 5.6667 5.6667 5.9155 5.9155 8.7140 8.7140 9.7201 9.7201 9.9163 9.9163 10.3058 10.3058 14.6281 14.6281 14.9593 14.9593 18.7460 18.7460 k = 0.5000 0.3294 0.7116 ( 2048 PWs) bands (ev): 2.3905 2.3905 2.7838 2.7838 2.8423 2.8423 2.8712 2.8712 3.1596 3.1596 3.3206 3.3206 3.5638 3.5638 3.6348 3.6348 3.8055 3.8055 3.8723 3.8723 3.9945 3.9945 4.3540 4.3540 5.4699 5.4699 5.6667 5.6667 5.9155 5.9155 8.7140 8.7140 9.7201 9.7201 9.9163 9.9163 10.3058 10.3058 14.6281 14.6281 14.9593 14.9593 18.7460 18.7460 k = 0.5000 0.3294 0.6958 ( 2048 PWs) bands (ev): 2.3912 2.3912 2.7797 2.7797 2.8359 2.8359 2.8706 2.8706 3.1539 3.1539 3.3182 3.3182 3.5714 3.5714 3.6242 3.6242 3.8090 3.8090 3.8768 3.8768 4.0076 4.0076 4.3582 4.3582 5.4790 5.4790 5.6657 5.6657 5.9124 5.9124 8.6293 8.6293 9.6758 9.6758 9.8797 9.8797 10.2569 10.2569 14.8428 14.8428 15.1654 15.1654 18.7955 18.7956 k = 0.5000 0.3294 0.6800 ( 2054 PWs) bands (ev): 2.3915 2.3915 2.7749 2.7749 2.8297 2.8297 2.8699 2.8699 3.1481 3.1481 3.3164 3.3164 3.5789 3.5789 3.6139 3.6139 3.8124 3.8124 3.8818 3.8818 4.0207 4.0207 4.3628 4.3628 5.4887 5.4887 5.6646 5.6646 5.9094 5.9094 8.5366 8.5366 9.5598 9.5598 9.9183 9.9183 10.2208 10.2208 15.0608 15.0608 15.3750 15.3750 18.8480 18.8480 k = 0.5000 0.3294 0.6642 ( 2052 PWs) bands (ev): 2.3914 2.3914 2.7696 2.7696 2.8239 2.8239 2.8691 2.8691 3.1421 3.1421 3.3151 3.3151 3.5857 3.5857 3.6047 3.6047 3.8157 3.8157 3.8875 3.8875 4.0337 4.0337 4.3677 4.3677 5.4989 5.4989 5.6634 5.6634 5.9068 5.9068 8.4373 8.4373 9.4270 9.4270 9.9765 9.9765 10.1970 10.1970 15.2818 15.2818 15.5880 15.5880 18.9033 18.9033 k = 0.5000 0.3294 0.6484 ( 2056 PWs) bands (ev): 2.3908 2.3908 2.7637 2.7637 2.8184 2.8184 2.8681 2.8681 3.1361 3.1361 3.3141 3.3141 3.5875 3.5875 3.6008 3.6008 3.8186 3.8186 3.8936 3.8936 4.0465 4.0465 4.3730 4.3730 5.5095 5.5095 5.6622 5.6622 5.9045 5.9045 8.3325 8.3325 9.2909 9.2909 10.0399 10.0399 10.1859 10.1859 15.5055 15.5055 15.8041 15.8041 18.9616 18.9616 k = 0.5000 0.3294 0.6326 ( 2062 PWs) bands (ev): 2.3897 2.3897 2.7574 2.7574 2.8132 2.8132 2.8672 2.8672 3.1300 3.1300 3.3131 3.3131 3.5808 3.5808 3.6063 3.6063 3.8213 3.8213 3.9004 3.9004 4.0590 4.0590 4.3786 4.3786 5.5204 5.5204 5.6611 5.6611 5.9025 5.9025 8.2235 8.2235 9.1544 9.1544 10.0993 10.0993 10.1926 10.1926 15.7316 15.7316 16.0231 16.0231 19.0229 19.0229 k = 0.5000 0.3294 0.6168 ( 2062 PWs) bands (ev): 2.3881 2.3881 2.7508 2.7508 2.8084 2.8084 2.8663 2.8663 3.1240 3.1240 3.3121 3.3121 3.5729 3.5729 3.6141 3.6141 3.8236 3.8236 3.9076 3.9076 4.0714 4.0714 4.3845 4.3845 5.5316 5.5316 5.6599 5.6599 5.9008 5.9008 8.1115 8.1115 9.0188 9.0188 10.1382 10.1382 10.2316 10.2316 15.9600 15.9600 16.2447 16.2447 19.0872 19.0872 k = 0.5000 0.3294 0.6009 ( 2062 PWs) bands (ev): 2.3860 2.3860 2.7441 2.7441 2.8038 2.8038 2.8653 2.8653 3.1179 3.1179 3.3108 3.3108 3.5655 3.5655 3.6227 3.6227 3.8258 3.8258 3.9153 3.9153 4.0835 4.0835 4.3906 4.3906 5.5430 5.5430 5.6590 5.6590 5.8995 5.8995 7.9976 7.9976 8.8845 8.8845 10.1590 10.1590 10.2990 10.2990 16.1904 16.1904 16.4688 16.4688 19.1545 19.1545 k = 0.5000 0.3294 0.5851 ( 2066 PWs) bands (ev): 2.3834 2.3834 2.7375 2.7375 2.7995 2.7995 2.8644 2.8644 3.1116 3.1116 3.3090 3.3090 3.5590 3.5590 3.6316 3.6316 3.8275 3.8275 3.9234 3.9234 4.0953 4.0953 4.3969 4.3969 5.5545 5.5545 5.6582 5.6582 5.8985 5.8985 7.8826 7.8826 8.7519 8.7519 10.1780 10.1780 10.3776 10.3776 16.4224 16.4224 16.6953 16.6953 19.2248 19.2248 k = 0.5000 0.3294 0.5693 ( 2066 PWs) bands (ev): 2.3803 2.3803 2.7310 2.7310 2.7953 2.7953 2.8635 2.8635 3.1053 3.1053 3.3066 3.3066 3.5537 3.5537 3.6409 3.6409 3.8292 3.8292 3.9318 3.9318 4.1070 4.1070 4.4034 4.4034 5.5657 5.5657 5.6578 5.6578 5.8978 5.8978 7.7674 7.7674 8.6213 8.6213 10.2003 10.2003 10.4614 10.4614 16.6559 16.6559 16.9239 16.9239 19.2980 19.2980 k = 0.5000 0.3294 0.5535 ( 2074 PWs) bands (ev): 2.3767 2.3767 2.7247 2.7247 2.7914 2.7914 2.8625 2.8625 3.0986 3.0986 3.3036 3.3036 3.5494 3.5494 3.6505 3.6505 3.8305 3.8305 3.9403 3.9403 4.1185 4.1185 4.4098 4.4098 5.5765 5.5765 5.6580 5.6580 5.8973 5.8973 7.6526 7.6526 8.4928 8.4928 10.2270 10.2270 10.5487 10.5487 16.8905 16.8905 17.1544 17.1544 19.3739 19.3739 k = 0.5000 0.3294 0.5377 ( 2070 PWs) bands (ev): 2.3727 2.3727 2.7189 2.7189 2.7878 2.7878 2.8616 2.8616 3.0919 3.0919 3.3001 3.3001 3.5462 3.5462 3.6606 3.6606 3.8319 3.8319 3.9490 3.9490 4.1299 4.1299 4.4163 4.4163 5.5865 5.5865 5.6592 5.6592 5.8970 5.8970 7.5389 7.5389 8.3667 8.3667 10.2582 10.2582 10.6389 10.6389 17.1259 17.1259 17.3867 17.3867 19.4524 19.4524 k = 0.5000 0.3294 0.5219 ( 2070 PWs) bands (ev): 2.3683 2.3683 2.7136 2.7136 2.7845 2.7845 2.8607 2.8607 3.0848 3.0848 3.2961 3.2961 3.5440 3.5440 3.6710 3.6710 3.8330 3.8330 3.9577 3.9577 4.1412 4.1412 4.4227 4.4227 5.5950 5.5950 5.6620 5.6620 5.8968 5.8968 7.4267 7.4267 8.2431 8.2431 10.2938 10.2938 10.7314 10.7314 17.3617 17.3617 17.6207 17.6207 19.5331 19.5331 k = 0.5000 0.3294 0.5061 ( 2070 PWs) bands (ev): 2.3635 2.3635 2.7088 2.7088 2.7815 2.7815 2.8597 2.8597 3.0774 3.0774 3.2919 3.2919 3.5425 3.5425 3.6816 3.6816 3.8340 3.8340 3.9662 3.9662 4.1526 4.1526 4.4289 4.4289 5.6014 5.6014 5.6668 5.6668 5.8966 5.8966 7.3167 7.3167 8.1220 8.1220 10.3338 10.3338 10.8261 10.8261 17.5973 17.5973 17.8559 17.8559 19.6153 19.6153 k = 0.5000 0.3294 0.4902 ( 2070 PWs) bands (ev): 2.3584 2.3584 2.7047 2.7047 2.7789 2.7789 2.8585 2.8585 3.0697 3.0697 3.2875 3.2875 3.5415 3.5415 3.6922 3.6922 3.8349 3.8349 3.9747 3.9747 4.1640 4.1640 4.4348 4.4348 5.6053 5.6053 5.6740 5.6740 5.8963 5.8963 7.2092 7.2092 8.0036 8.0036 10.3781 10.3781 10.9228 10.9228 17.8321 17.8321 18.0923 18.0923 19.6982 19.6982 k = 0.5000 0.3294 0.4744 ( 2070 PWs) bands (ev): 2.3530 2.3530 2.7012 2.7012 2.7767 2.7767 2.8572 2.8572 3.0619 3.0619 3.2832 3.2832 3.5410 3.5410 3.7031 3.7031 3.8356 3.8356 3.9827 3.9827 4.1756 4.1756 4.4404 4.4404 5.6067 5.6067 5.6834 5.6834 5.8958 5.8958 7.1048 7.1048 7.8881 7.8881 10.4266 10.4266 11.0211 11.0211 18.0654 18.0654 18.3295 18.3295 19.7802 19.7802 k = 0.5000 0.3294 0.4586 ( 2068 PWs) bands (ev): 2.3474 2.3474 2.6985 2.6985 2.7751 2.7751 2.8557 2.8557 3.0540 3.0540 3.2791 3.2791 3.5408 3.5408 3.7139 3.7139 3.8363 3.8363 3.9904 3.9904 4.1873 4.1873 4.4455 4.4455 5.6059 5.6059 5.6945 5.6945 5.8950 5.8950 7.0040 7.0040 7.7755 7.7755 10.4793 10.4793 11.1210 11.1210 18.2963 18.2963 18.5673 18.5673 19.8584 19.8584 k = 0.5000 0.3294 0.4428 ( 2072 PWs) bands (ev): 2.3416 2.3416 2.6963 2.6963 2.7739 2.7739 2.8538 2.8538 3.0461 3.0461 3.2753 3.2753 3.5407 3.5407 3.7245 3.7245 3.8368 3.8368 3.9975 3.9975 4.1992 4.1992 4.4501 4.4501 5.6033 5.6033 5.7069 5.7069 5.8937 5.8937 6.9072 6.9072 7.6659 7.6659 10.5361 10.5361 11.2223 11.2223 18.5237 18.5237 18.8051 18.8051 19.9273 19.9273 k = 0.5000 0.3294 0.4270 ( 2072 PWs) bands (ev): 2.3357 2.3357 2.6951 2.6951 2.7734 2.7734 2.8513 2.8513 3.0385 3.0385 3.2720 3.2720 3.5406 3.5406 3.7348 3.7348 3.8373 3.8373 4.0041 4.0041 4.2113 4.2113 4.4540 4.4540 5.5990 5.5990 5.7201 5.7201 5.8918 5.8918 6.8151 6.8151 7.5594 7.5594 10.5970 10.5970 11.3248 11.3248 18.7463 18.7463 19.0424 19.0424 19.9768 19.9768 k = 0.5000 0.3294 0.4112 ( 2076 PWs) bands (ev): 2.3296 2.3296 2.6947 2.6947 2.7735 2.7735 2.8482 2.8482 3.0314 3.0314 3.2691 3.2691 3.5403 3.5403 3.7445 3.7445 3.8378 3.8378 4.0098 4.0098 4.2236 4.2236 4.4571 4.4571 5.5929 5.5929 5.7338 5.7338 5.8892 5.8892 6.7281 6.7281 7.4562 7.4562 10.6621 10.6621 11.4283 11.4283 18.9622 18.9622 19.2781 19.2781 19.9884 19.9884 k = 0.5000 0.3294 0.3954 ( 2076 PWs) bands (ev): 2.3234 2.3234 2.6951 2.6951 2.7741 2.7741 2.8444 2.8444 3.0252 3.0252 3.2668 3.2668 3.5400 3.5400 3.7538 3.7538 3.8382 3.8382 4.0148 4.0148 4.2362 4.2362 4.4595 4.4595 5.5849 5.5849 5.7479 5.7479 5.8856 5.8856 6.6471 6.6471 7.3563 7.3563 10.7313 10.7313 11.5327 11.5327 19.1678 19.1678 19.5087 19.5087 19.9424 19.9424 k = 0.5000 0.3294 0.3795 ( 2076 PWs) bands (ev): 2.3173 2.3173 2.6964 2.6964 2.7753 2.7753 2.8399 2.8399 3.0200 3.0200 3.2650 3.2650 3.5396 3.5396 3.7624 3.7624 3.8386 3.8386 4.0189 4.0189 4.2489 4.2489 4.4609 4.4609 5.5747 5.5747 5.7621 5.7621 5.8811 5.8811 6.5725 6.5725 7.2598 7.2598 10.8047 10.8047 11.6377 11.6377 19.3520 19.3520 19.7053 19.7053 19.8690 19.8690 k = 0.5000 0.3294 0.3637 ( 2078 PWs) bands (ev): 2.3111 2.3111 2.6985 2.6985 2.7769 2.7769 2.8344 2.8344 3.0160 3.0160 3.2637 3.2637 3.5389 3.5389 3.7703 3.7703 3.8389 3.8389 4.0220 4.0220 4.2617 4.2617 4.4612 4.4612 5.5619 5.5619 5.7763 5.7763 5.8757 5.8757 6.5051 6.5051 7.1668 7.1668 10.8822 10.8822 11.7431 11.7431 19.4420 19.4420 19.7199 19.7199 20.0055 20.0055 k = 0.5000 0.3294 0.3479 ( 2070 PWs) bands (ev): 2.3050 2.3050 2.7015 2.7015 2.7791 2.7791 2.8284 2.8284 3.0135 3.0135 3.2629 3.2629 3.5381 3.5381 3.7774 3.7774 3.8392 3.8392 4.0241 4.0241 4.2747 4.2747 4.4605 4.4605 5.5462 5.5462 5.7903 5.7903 5.8695 5.8695 6.4453 6.4453 7.0775 7.0775 10.9640 10.9640 11.8488 11.8488 19.3113 19.3113 19.8313 19.8313 20.2211 20.2211 k = 0.5000 0.3294 0.3321 ( 2074 PWs) bands (ev): 2.2989 2.2989 2.7053 2.7053 2.7813 2.7813 2.8216 2.8216 3.0125 3.0125 3.2625 3.2625 3.5370 3.5370 3.7837 3.7837 3.8394 3.8394 4.0250 4.0250 4.2876 4.2876 4.4585 4.4585 5.5273 5.5273 5.8037 5.8037 5.8632 5.8632 6.3934 6.3934 6.9918 6.9918 11.0498 11.0498 11.9546 11.9546 19.0969 19.0969 19.9954 19.9954 20.4355 20.4355 k = 0.5000 0.3294 0.3163 ( 2066 PWs) bands (ev): 2.2930 2.2930 2.7101 2.7101 2.7833 2.7833 2.8150 2.8150 3.0132 3.0132 3.2624 3.2624 3.5357 3.5357 3.7892 3.7892 3.8395 3.8395 4.0248 4.0248 4.3005 4.3005 4.4553 4.4553 5.5049 5.5049 5.8158 5.8158 5.8577 5.8577 6.3494 6.3494 6.9099 6.9099 11.1399 11.1399 12.0601 12.0601 18.8620 18.8620 20.1620 20.1620 20.6411 20.6411 k = 0.5000 0.3294 0.3005 ( 2074 PWs) bands (ev): 2.2870 2.2870 2.7154 2.7154 2.7838 2.7838 2.8094 2.8094 3.0156 3.0156 3.2627 3.2627 3.5340 3.5340 3.7939 3.7939 3.8395 3.8395 4.0231 4.0231 4.3131 4.3131 4.4505 4.4505 5.4791 5.4791 5.8243 5.8243 5.8558 5.8558 6.3128 6.3128 6.8319 6.8319 11.2341 11.2341 12.1652 12.1652 18.6195 18.6195 20.3219 20.3219 20.8352 20.8352 k = 0.5000 0.3294 0.2847 ( 2078 PWs) bands (ev): 2.2812 2.2812 2.7215 2.7215 2.7812 2.7812 2.8068 2.8068 3.0196 3.0196 3.2633 3.2633 3.5320 3.5320 3.7979 3.7979 3.8393 3.8393 4.0202 4.0202 4.3256 4.3256 4.4443 4.4443 5.4504 5.4504 5.8262 5.8262 5.8607 5.8607 6.2830 6.2830 6.7578 6.7578 11.3323 11.3323 12.2697 12.2697 18.3744 18.3744 20.4665 20.4665 20.8840 20.8840 k = 0.5000 0.3294 0.2688 ( 2074 PWs) bands (ev): 2.2757 2.2757 2.7281 2.7281 2.7754 2.7754 2.8077 2.8077 3.0253 3.0253 3.2641 3.2641 3.5297 3.5297 3.8013 3.8013 3.8390 3.8390 4.0160 4.0160 4.3377 4.3377 4.4367 4.4367 5.4194 5.4194 5.8235 5.8235 5.8707 5.8707 6.2592 6.2592 6.6878 6.6878 11.4345 11.4345 12.3732 12.3732 18.1289 18.1289 20.5512 20.5512 20.7978 20.7978 k = 0.5000 0.3294 0.2530 ( 2074 PWs) bands (ev): 2.2703 2.2703 2.7349 2.7349 2.7680 2.7680 2.8106 2.8106 3.0327 3.0327 3.2651 3.2651 3.5270 3.5270 3.8041 3.8041 3.8385 3.8385 4.0106 4.0106 4.3494 4.3494 4.4275 4.4275 5.3870 5.3870 5.8198 5.8198 5.8825 5.8825 6.2403 6.2403 6.6218 6.6218 11.5406 11.5406 12.4755 12.4755 17.8846 17.8846 20.4840 20.4840 20.8635 20.8635 k = 0.5000 0.3294 0.2372 ( 2074 PWs) bands (ev): 2.2651 2.2651 2.7406 2.7406 2.7615 2.7615 2.8143 2.8143 3.0417 3.0417 3.2664 3.2664 3.5238 3.5238 3.8064 3.8064 3.8378 3.8378 4.0039 4.0039 4.3606 4.3606 4.4169 4.4169 5.3540 5.3540 5.8165 5.8165 5.8947 5.8947 6.2253 6.2253 6.5600 6.5600 11.6503 11.6503 12.5763 12.5763 17.6422 17.6422 20.3542 20.3542 20.9930 20.9930 k = 0.5000 0.3294 0.2214 ( 2074 PWs) bands (ev): 2.2602 2.2602 2.7408 2.7408 2.7606 2.7606 2.8184 2.8184 3.0522 3.0522 3.2677 3.2677 3.5201 3.5201 3.8083 3.8083 3.8368 3.8368 3.9960 3.9960 4.3709 4.3709 4.4051 4.4051 5.3215 5.3215 5.8140 5.8140 5.9068 5.9068 6.2134 6.2134 6.5025 6.5025 11.7635 11.7635 12.6753 12.6753 17.4027 17.4027 20.2174 20.2174 21.1319 21.1319 k = 0.5000 0.3294 0.2056 ( 2070 PWs) bands (ev): 2.2555 2.2555 2.7347 2.7347 2.7666 2.7666 2.8225 2.8225 3.0644 3.0644 3.2693 3.2693 3.5158 3.5158 3.8098 3.8098 3.8356 3.8356 3.9872 3.9872 4.3787 4.3787 4.3941 4.3941 5.2901 5.2901 5.8125 5.8125 5.9185 5.9185 6.2036 6.2036 6.4494 6.4494 11.8798 11.8798 12.7724 12.7724 17.1664 17.1664 20.0831 20.0831 21.2712 21.2712 k = 0.5000 0.3294 0.1898 ( 2074 PWs) bands (ev): 2.2511 2.2511 2.7266 2.7266 2.7748 2.7748 2.8264 2.8264 3.0779 3.0779 3.2708 3.2708 3.5107 3.5107 3.8109 3.8109 3.8340 3.8340 3.9776 3.9776 4.3732 4.3732 4.3945 4.3945 5.2604 5.2604 5.8118 5.8118 5.9297 5.9297 6.1952 6.1952 6.4010 6.4010 11.9988 11.9988 12.8671 12.8671 16.9340 16.9340 19.9539 19.9539 21.4088 21.4088 k = 0.5000 0.3294 0.1740 ( 2074 PWs) bands (ev): 2.2469 2.2469 2.7184 2.7184 2.7839 2.7839 2.8302 2.8302 3.0930 3.0930 3.2723 3.2723 3.5049 3.5049 3.8118 3.8118 3.8322 3.8322 3.9673 3.9673 4.3589 4.3589 4.4021 4.4021 5.2330 5.2330 5.8119 5.8119 5.9404 5.9404 6.1873 6.1873 6.3575 6.3575 12.1197 12.1197 12.9595 12.9595 16.7061 16.7061 19.8313 19.8313 21.5435 21.5435 k = 0.5000 0.3294 0.1581 ( 2074 PWs) bands (ev): 2.2430 2.2430 2.7106 2.7106 2.7932 2.7932 2.8338 2.8338 3.1092 3.1092 3.2740 3.2740 3.4981 3.4981 3.8124 3.8124 3.8304 3.8304 3.9565 3.9565 4.3433 4.3433 4.4100 4.4100 5.2080 5.2080 5.8127 5.8127 5.9504 5.9504 6.1790 6.1790 6.3196 6.3196 12.2419 12.2419 13.0493 13.0493 16.4830 16.4830 19.7161 19.7161 21.6748 21.6748 k = 0.5000 0.3294 0.1423 ( 2080 PWs) bands (ev): 2.2395 2.2395 2.7031 2.7031 2.8022 2.8022 2.8370 2.8370 3.1266 3.1266 3.2756 3.2756 3.4901 3.4901 3.8127 3.8127 3.8284 3.8284 3.9456 3.9456 4.3272 4.3272 4.4173 4.4173 5.1858 5.1858 5.8142 5.8142 5.9597 5.9597 6.1690 6.1690 6.2880 6.2880 12.3641 12.3641 13.1368 13.1368 16.2657 16.2657 19.6091 19.6091 21.8015 21.8015 k = 0.5000 0.3294 0.1265 ( 2076 PWs) bands (ev): 2.2363 2.2363 2.6964 2.6964 2.8111 2.8111 2.8399 2.8399 3.1449 3.1449 3.2775 3.2775 3.4811 3.4811 3.8127 3.8127 3.8265 3.8265 3.9349 3.9349 4.3115 4.3115 4.4241 4.4241 5.1663 5.1663 5.8162 5.8162 5.9683 5.9683 6.1565 6.1565 6.2636 6.2636 12.4849 12.4849 13.2220 13.2220 16.0548 16.0548 19.5111 19.5111 21.9228 21.9228 k = 0.5000 0.3294 0.1107 ( 2074 PWs) bands (ev): 2.2335 2.2335 2.6902 2.6902 2.8195 2.8195 2.8425 2.8425 3.1638 3.1638 3.2795 3.2795 3.4707 3.4707 3.8123 3.8123 3.8249 3.8249 3.9245 3.9245 4.2964 4.2964 4.4300 4.4300 5.1494 5.1494 5.8185 5.8185 5.9761 5.9761 6.1410 6.1410 6.2463 6.2463 12.6019 12.6019 13.3056 13.3056 15.8514 15.8514 19.4226 19.4226 22.0372 22.0372 k = 0.5000 0.3294 0.0949 ( 2076 PWs) bands (ev): 2.2310 2.2310 2.6847 2.6847 2.8273 2.8273 2.8447 2.8447 3.1829 3.1829 3.2818 3.2818 3.4589 3.4589 3.8115 3.8115 3.8236 3.8236 3.9147 3.9147 4.2823 4.2823 4.4352 4.4352 5.1351 5.1351 5.8211 5.8211 5.9832 5.9832 6.1237 6.1237 6.2350 6.2350 12.7126 12.7126 13.3882 13.3882 15.6572 15.6572 19.3442 19.3442 22.1430 22.1430 k = 0.5000 0.3294 0.0791 ( 2064 PWs) bands (ev): 2.2289 2.2289 2.6802 2.6802 2.8343 2.8343 2.8466 2.8466 3.2016 3.2016 3.2849 3.2849 3.4461 3.4461 3.8106 3.8106 3.8227 3.8227 3.9061 3.9061 4.2698 4.2698 4.4397 4.4397 5.1234 5.1234 5.8238 5.8238 5.9896 5.9896 6.1062 6.1062 6.2278 6.2278 12.8137 12.8137 13.4704 13.4704 15.4744 15.4744 19.2768 19.2768 22.2382 22.2382 k = 0.5000 0.3294 0.0633 ( 2068 PWs) bands (ev): 2.2272 2.2272 2.6763 2.6763 2.8401 2.8401 2.8482 2.8482 3.2186 3.2186 3.2890 3.2890 3.4321 3.4321 3.8095 3.8095 3.8222 3.8222 3.8985 3.8985 4.2591 4.2591 4.4433 4.4433 5.1140 5.1140 5.8265 5.8265 5.9952 5.9952 6.0899 6.0899 6.2234 6.2234 12.9013 12.9013 13.5518 13.5518 15.3063 15.3063 19.2207 19.2207 22.3204 22.3204 k = 0.5000 0.3294 0.0474 ( 2068 PWs) bands (ev): 2.2258 2.2258 2.6733 2.6733 2.8448 2.8448 2.8494 2.8494 3.2330 3.2330 3.2950 3.2950 3.4176 3.4176 3.8085 3.8085 3.8219 3.8219 3.8923 3.8923 4.2504 4.2504 4.4461 4.4461 5.1068 5.1068 5.8288 5.8288 6.0001 6.0001 6.0760 6.0760 6.2206 6.2206 12.9724 12.9724 13.6301 13.6301 15.1583 15.1583 19.1765 19.1765 22.3873 22.3873 k = 0.5000 0.3294 0.0316 ( 2064 PWs) bands (ev): 2.2248 2.2248 2.6712 2.6712 2.8481 2.8481 2.8504 2.8504 3.2432 3.2432 3.3030 3.3030 3.4037 3.4037 3.8077 3.8077 3.8218 3.8218 3.8877 3.8877 4.2441 4.2441 4.4481 4.4481 5.1017 5.1017 5.8307 5.8307 6.0041 6.0041 6.0651 6.0651 6.2189 6.2189 13.0243 13.0243 13.6991 13.6991 15.0387 15.0387 19.1446 19.1446 22.4368 22.4368 k = 0.5000 0.3294 0.0158 ( 2064 PWs) bands (ev): 2.2242 2.2242 2.6699 2.6699 2.8499 2.8499 2.8513 2.8513 3.2489 3.2489 3.3111 3.3111 3.3925 3.3925 3.8072 3.8072 3.8217 3.8217 3.8849 3.8849 4.2402 4.2402 4.4493 4.4493 5.0987 5.0987 5.8320 5.8320 6.0068 6.0068 6.0580 6.0580 6.2180 6.2180 13.0557 13.0557 13.7485 13.7485 14.9587 14.9587 19.1254 19.1254 22.4671 22.4671 k = 0.5000 0.3294-0.0000 ( 2072 PWs) bands (ev): 2.2240 2.2240 2.6694 2.6694 2.8502 2.8502 2.8516 2.8516 3.2507 3.2507 3.3147 3.3147 3.3878 3.3878 3.8069 3.8069 3.8217 3.8217 3.8839 3.8839 4.2389 4.2389 4.4497 4.4497 5.0977 5.0977 5.8324 5.8324 6.0079 6.0079 6.0555 6.0555 6.2177 6.2177 13.0662 13.0662 13.7668 13.7668 14.9302 14.9302 19.1189 19.1189 22.4773 22.4773 k = 0.0000 0.0000 0.9089 ( 2070 PWs) bands (ev): 2.3758 2.3758 2.8013 2.8013 2.8660 2.8660 2.9048 2.9048 3.1965 3.1965 3.3774 3.3774 3.4950 3.4950 3.7184 3.7184 3.7763 3.7763 3.8477 3.8477 3.8827 3.8827 4.3308 4.3308 5.4113 5.4113 5.6725 5.6725 5.9471 5.9471 9.1132 9.1132 9.3769 9.3769 11.2648 11.2648 11.3677 11.3677 12.6991 12.6991 13.1667 13.1667 18.4303 18.4304 k = 0.0132 0.0087 0.9089 ( 2070 PWs) bands (ev): 2.3769 2.3769 2.8010 2.8010 2.8659 2.8659 2.9043 2.9043 3.1970 3.1970 3.3760 3.3760 3.4966 3.4966 3.7186 3.7186 3.7755 3.7755 3.8424 3.8424 3.8870 3.8870 4.3311 4.3311 5.4111 5.4111 5.6727 5.6727 5.9465 5.9465 9.1130 9.1130 9.3804 9.3804 11.2166 11.2166 11.4211 11.4211 12.6568 12.6568 13.2114 13.2114 18.2063 18.2063 k = 0.0263 0.0173 0.9089 ( 2070 PWs) bands (ev): 2.3803 2.3803 2.8002 2.8002 2.8654 2.8654 2.9030 2.9030 3.1984 3.1984 3.3723 3.3723 3.5011 3.5011 3.7189 3.7189 3.7731 3.7731 3.8310 3.8310 3.8957 3.8957 4.3321 4.3321 5.4107 5.4107 5.6732 5.6732 5.9450 5.9450 9.1126 9.1126 9.3908 9.3908 11.1427 11.1427 11.5107 11.5107 12.5589 12.5589 13.3166 13.3166 17.9518 17.9518 k = 0.0395 0.0260 0.9089 ( 2068 PWs) bands (ev): 2.3860 2.3860 2.7991 2.7991 2.8646 2.8646 2.9008 2.9008 3.2007 3.2007 3.3667 3.3667 3.5078 3.5078 3.7193 3.7193 3.7681 3.7681 3.8187 3.8187 3.9045 3.9045 4.3336 4.3336 5.4099 5.4099 5.6741 5.6741 5.9424 5.9424 9.1119 9.1119 9.4080 9.4080 11.0700 11.0700 11.6090 11.6090 12.4401 12.4401 13.4481 13.4481 17.6988 17.6988 k = 0.0526 0.0347 0.9089 ( 2068 PWs) bands (ev): 2.3939 2.3939 2.7974 2.7974 2.8635 2.8635 2.8978 2.8978 3.2037 3.2037 3.3598 3.3598 3.5160 3.5160 3.7193 3.7193 3.7598 3.7598 3.8085 3.8085 3.9126 3.9126 4.3356 4.3356 5.4088 5.4088 5.6753 5.6753 5.9390 5.9390 9.1109 9.1109 9.4320 9.4320 11.0014 11.0014 11.7117 11.7117 12.3160 12.3160 13.5916 13.5916 17.4482 17.4482 k = 0.0658 0.0433 0.9089 ( 2068 PWs) bands (ev): 2.4040 2.4040 2.7953 2.7953 2.8619 2.8619 2.8942 2.8942 3.2072 3.2072 3.3523 3.3523 3.5249 3.5249 3.7175 3.7175 3.7492 3.7492 3.8017 3.8017 3.9194 3.9194 4.3378 4.3378 5.4074 5.4074 5.6768 5.6768 5.9347 5.9347 9.1098 9.1098 9.4624 9.4624 10.9376 10.9376 11.8132 11.8132 12.1967 12.1967 13.7419 13.7419 17.2002 17.2002 k = 0.0789 0.0520 0.9089 ( 2072 PWs) bands (ev): 2.4162 2.4162 2.7928 2.7928 2.8596 2.8596 2.8902 2.8902 3.2108 3.2108 3.3445 3.3445 3.5335 3.5335 3.7104 3.7104 3.7412 3.7412 3.7975 3.7975 3.9251 3.9251 4.3402 4.3402 5.4055 5.4055 5.6788 5.6788 5.9299 5.9299 9.1085 9.1085 9.4992 9.4992 10.8786 10.8786 11.8869 11.8869 12.1109 12.1109 13.8968 13.8968 16.9552 16.9552 k = 0.0921 0.0607 0.9089 ( 2068 PWs) bands (ev): 2.4304 2.4304 2.7902 2.7902 2.8568 2.8568 2.8859 2.8859 3.2147 3.2147 3.3368 3.3368 3.5415 3.5415 3.6967 3.6967 3.7394 3.7394 3.7948 3.7948 3.9295 3.9295 4.3425 4.3425 5.4033 5.4033 5.6810 5.6810 5.9245 5.9245 9.1072 9.1072 9.5421 9.5421 10.8246 10.8246 11.8516 11.8516 12.1407 12.1407 14.0549 14.0549 16.7135 16.7135 k = 0.1053 0.0693 0.9089 ( 2064 PWs) bands (ev): 2.4465 2.4465 2.7872 2.7872 2.8531 2.8531 2.8815 2.8815 3.2183 3.2183 3.3293 3.3293 3.5477 3.5477 3.6805 3.6805 3.7413 3.7413 3.7931 3.7931 3.9330 3.9330 4.3447 4.3447 5.4006 5.4006 5.6836 5.6836 5.9189 5.9189 9.1057 9.1057 9.5909 9.5909 10.7753 10.7753 11.7447 11.7447 12.2493 12.2493 14.2157 14.2157 16.4753 16.4753 k = 0.1184 0.0780 0.9089 ( 2060 PWs) bands (ev): 2.4644 2.4644 2.7840 2.7840 2.8481 2.8481 2.8773 2.8773 3.2215 3.2215 3.3221 3.3221 3.5511 3.5511 3.6656 3.6656 3.7449 3.7449 3.7918 3.7918 3.9356 3.9356 4.3467 4.3467 5.3976 5.3976 5.6864 5.6864 5.9131 5.9131 9.1043 9.1043 9.6453 9.6453 10.7308 10.7308 11.6242 11.6242 12.3789 12.3789 14.3784 14.3784 16.2410 16.2410 k = 0.1316 0.0867 0.9089 ( 2068 PWs) bands (ev): 2.4839 2.4839 2.7807 2.7807 2.8416 2.8416 2.8735 2.8735 3.2240 3.2240 3.3155 3.3155 3.5505 3.5505 3.6539 3.6539 3.7494 3.7494 3.7906 3.7906 3.9372 3.9372 4.3483 4.3483 5.3943 5.3943 5.6894 5.6894 5.9073 5.9073 9.1028 9.1028 9.7050 9.7050 10.6909 10.6909 11.5015 11.5015 12.5184 12.5184 14.5425 14.5425 16.0112 16.0112 k = 0.1447 0.0954 0.9089 ( 2074 PWs) bands (ev): 2.5047 2.5047 2.7774 2.7774 2.8335 2.8335 2.8702 2.8702 3.2256 3.2256 3.3094 3.3094 3.5456 3.5456 3.6466 3.6466 3.7547 3.7547 3.7897 3.7897 3.9383 3.9383 4.3495 4.3495 5.3909 5.3909 5.6925 5.6925 5.9016 5.9016 9.1014 9.1014 9.7697 9.7697 10.6556 10.6556 11.3795 11.3795 12.6650 12.6650 14.7068 14.7068 15.7871 15.7871 k = 0.1579 0.1040 0.9089 ( 2072 PWs) bands (ev): 2.5268 2.5268 2.7740 2.7740 2.8238 2.8238 2.8676 2.8676 3.2263 3.2263 3.3041 3.3041 3.5376 3.5376 3.6432 3.6432 3.7604 3.7604 3.7891 3.7891 3.9388 3.9388 4.3504 4.3504 5.3874 5.3874 5.6956 5.6956 5.8963 5.8963 9.1001 9.1001 9.8391 9.8391 10.6248 10.6248 11.2592 11.2592 12.8178 12.8178 14.8679 14.8679 15.5723 15.5723 k = 0.1711 0.1127 0.9089 ( 2064 PWs) bands (ev): 2.5501 2.5501 2.7703 2.7703 2.8129 2.8129 2.8654 2.8654 3.2262 3.2262 3.2996 3.2996 3.5281 3.5281 3.6426 3.6426 3.7664 3.7664 3.7886 3.7886 3.9389 3.9389 4.3511 4.3511 5.3839 5.3839 5.6987 5.6987 5.8913 5.8913 9.0989 9.0989 9.9129 9.9129 10.5983 10.5983 11.1413 11.1413 12.9760 12.9760 15.0090 15.0090 15.3833 15.3833 k = 0.1842 0.1214 0.9089 ( 2064 PWs) bands (ev): 2.5740 2.5740 2.7660 2.7660 2.8010 2.8010 2.8635 2.8635 3.2252 3.2252 3.2958 3.2958 3.5184 3.5184 3.6432 3.6432 3.7720 3.7720 3.7883 3.7883 3.9386 3.9386 4.3515 4.3515 5.3807 5.3807 5.7015 5.7015 5.8869 5.8869 9.0978 9.0978 9.9905 9.9905 10.5762 10.5762 11.0263 11.0263 13.1393 13.1393 15.0230 15.0230 15.3276 15.3276 k = 0.1974 0.1300 0.9089 ( 2062 PWs) bands (ev): 2.5984 2.5984 2.7597 2.7597 2.7896 2.7896 2.8620 2.8620 3.2237 3.2237 3.2927 3.2927 3.5099 3.5099 3.6445 3.6445 3.7770 3.7770 3.7883 3.7883 3.9382 3.9382 4.3516 4.3516 5.3778 5.3778 5.7040 5.7040 5.8831 5.8831 9.0969 9.0969 10.0712 10.0712 10.5583 10.5583 10.9149 10.9149 13.3069 13.3069 14.8634 14.8634 15.4518 15.4518 k = 0.2105 0.1387 0.9089 ( 2054 PWs) bands (ev): 2.6230 2.6230 2.7496 2.7496 2.7809 2.7809 2.8609 2.8609 3.2219 3.2219 3.2904 3.2904 3.5031 3.5031 3.6457 3.6457 3.7808 3.7808 3.7888 3.7888 3.9377 3.9377 4.3517 4.3517 5.3754 5.3754 5.7062 5.7062 5.8801 5.8801 9.0961 9.0961 10.1537 10.1537 10.5450 10.5450 10.8081 10.8081 13.4775 13.4775 14.6722 14.6722 15.6144 15.6144 k = 0.2237 0.1474 0.9089 ( 2058 PWs) bands (ev): 2.6473 2.6473 2.7343 2.7343 2.7759 2.7759 2.8600 2.8600 3.2203 3.2203 3.2888 3.2888 3.4980 3.4980 3.6467 3.6467 3.7829 3.7829 3.7899 3.7899 3.9373 3.9373 4.3517 4.3517 5.3736 5.3736 5.7077 5.7077 5.8779 5.8779 9.0956 9.0956 10.2350 10.2350 10.5366 10.5366 10.7083 10.7083 13.6482 13.6482 14.4828 14.4828 15.7825 15.7825 k = 0.2368 0.1560 0.9089 ( 2054 PWs) bands (ev): 2.6710 2.6710 2.7155 2.7155 2.7736 2.7736 2.8595 2.8595 3.2192 3.2192 3.2878 3.2878 3.4951 3.4951 3.6473 3.6473 3.7838 3.7838 3.7911 3.7911 3.9370 3.9370 4.3516 4.3516 5.3725 5.3725 5.7087 5.7087 5.8765 5.8765 9.0952 9.0952 10.3062 10.3062 10.5354 10.5354 10.6223 10.6223 13.8076 13.8076 14.3113 14.3113 15.9420 15.9420 k = 0.2500 0.1647 0.9089 ( 2052 PWs) bands (ev): 2.6912 2.6912 2.6968 2.6968 2.7729 2.7729 2.8594 2.8594 3.2189 3.2189 3.2875 3.2875 3.4941 3.4941 3.6476 3.6476 3.7840 3.7840 3.7916 3.7916 3.9368 3.9368 4.3516 4.3516 5.3722 5.3722 5.7091 5.7091 5.8760 5.8760 9.0951 9.0951 10.3393 10.3393 10.5433 10.5433 10.5759 10.5759 13.8949 13.8949 14.2200 14.2200 16.0331 16.0331 Writing output data file Cd2Hg.save init_run : 0.50s CPU 0.84s WALL ( 1 calls) electrons : 221.01s CPU 225.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.04s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 221.01s CPU 225.70s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.09s CPU 0.13s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 381 calls) cegterg : 210.08s CPU 213.12s WALL ( 874 calls) Called by sum_band: Called by *egterg: h_psi : 123.62s CPU 125.99s WALL ( 14700 calls) s_psi : 5.10s CPU 5.17s WALL ( 14700 calls) g_psi : 0.18s CPU 0.22s WALL ( 13445 calls) cdiaghg : 74.86s CPU 75.93s WALL ( 13826 calls) cegterg:over : 5.88s CPU 5.67s WALL ( 13445 calls) cegterg:upda : 4.00s CPU 3.96s WALL ( 13445 calls) cegterg:last : 2.37s CPU 2.44s WALL ( 2398 calls) cdiaghg:chol : 3.92s CPU 4.07s WALL ( 13826 calls) cdiaghg:inve : 2.35s CPU 2.46s WALL ( 13826 calls) cdiaghg:para : 4.22s CPU 4.25s WALL ( 27652 calls) Called by h_psi: h_psi:vloc : 112.99s CPU 114.94s WALL ( 14700 calls) h_psi:vnl : 10.48s CPU 10.88s WALL ( 14700 calls) add_vuspsi : 5.84s CPU 6.08s WALL ( 14700 calls) General routines calbec : 4.61s CPU 4.75s WALL ( 14700 calls) fft : 0.01s CPU 0.02s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 97.15s CPU 99.04s WALL ( 1275712 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.42s WALL ( 762 calls) Parallel routines fft_scatter : 34.37s CPU 35.86s WALL ( 1275735 calls) PWSCF : 3m53.76s CPU 4m34.28s WALL This run was terminated on: 16:52:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=