Program PWSCF v.5.1.1 starts on 23Jun2015 at 23: 2:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LiB11.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 1105 526 81 Max 39 24 7 1108 540 87 Sum 1833 1113 325 53123 25561 4043 bravais-lattice index = 14 lattice parameter (alat) = 8.8677 a.u. unit-cell volume = 537.8179 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.867676 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.436420 celldm(5)= 0.436420 celldm(6)= 0.436420 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.436420 0.899743 0.000000 ) a(3) = ( 0.436420 0.273364 0.857210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.485050 -0.354434 ) b(2) = ( 0.000000 1.111428 -0.354434 ) b(3) = ( 0.000000 0.000000 1.166575 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 295 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0125000 -0.0060631 -0.0044304), wk = 0.0033898 k( 3) = ( 0.0250000 -0.0121262 -0.0088609), wk = 0.0033898 k( 4) = ( 0.0375000 -0.0181894 -0.0132913), wk = 0.0033898 k( 5) = ( 0.0500000 -0.0242525 -0.0177217), wk = 0.0033898 k( 6) = ( 0.0625000 -0.0303156 -0.0221521), wk = 0.0033898 k( 7) = ( 0.0750000 -0.0363787 -0.0265826), wk = 0.0033898 k( 8) = ( 0.0875000 -0.0424418 -0.0310130), wk = 0.0033898 k( 9) = ( 0.1000000 -0.0485050 -0.0354434), wk = 0.0033898 k( 10) = ( 0.1125000 -0.0545681 -0.0398739), wk = 0.0033898 k( 11) = ( 0.1250000 -0.0606312 -0.0443043), wk = 0.0033898 k( 12) = ( 0.1375000 -0.0666943 -0.0487347), wk = 0.0033898 k( 13) = ( 0.1500000 -0.0727574 -0.0531652), wk = 0.0033898 k( 14) = ( 0.1625000 -0.0788206 -0.0575956), wk = 0.0033898 k( 15) = ( 0.1750000 -0.0848837 -0.0620260), wk = 0.0033898 k( 16) = ( 0.1875000 -0.0909468 -0.0664564), wk = 0.0033898 k( 17) = ( 0.2000000 -0.0970099 -0.0708869), wk = 0.0033898 k( 18) = ( 0.2125000 -0.1030731 -0.0753173), wk = 0.0033898 k( 19) = ( 0.2250000 -0.1091362 -0.0797477), wk = 0.0033898 k( 20) = ( 0.2375000 -0.1151993 -0.0841782), wk = 0.0033898 k( 21) = ( 0.2500000 -0.1212624 -0.0886086), wk = 0.0033898 k( 22) = ( 0.2625000 -0.1273255 -0.0930390), wk = 0.0033898 k( 23) = ( 0.2750000 -0.1333887 -0.0974695), wk = 0.0033898 k( 24) = ( 0.2875000 -0.1394518 -0.1018999), wk = 0.0033898 k( 25) = ( 0.3000000 -0.1455149 -0.1063303), wk = 0.0033898 k( 26) = ( 0.3125000 -0.1515780 -0.1107607), wk = 0.0033898 k( 27) = ( 0.3250000 -0.1576411 -0.1151912), wk = 0.0033898 k( 28) = ( 0.3375000 -0.1637043 -0.1196216), wk = 0.0033898 k( 29) = ( 0.3500000 -0.1697674 -0.1240520), wk = 0.0033898 k( 30) = ( 0.3625000 -0.1758305 -0.1284825), wk = 0.0033898 k( 31) = ( 0.3750000 -0.1818936 -0.1329129), wk = 0.0033898 k( 32) = ( 0.3875000 -0.1879567 -0.1373433), wk = 0.0033898 k( 33) = ( 0.4000000 -0.1940199 -0.1417738), wk = 0.0033898 k( 34) = ( 0.4125000 -0.2000830 -0.1462042), wk = 0.0033898 k( 35) = ( 0.4250000 -0.2061461 -0.1506346), wk = 0.0033898 k( 36) = ( 0.4375000 -0.2122092 -0.1550650), wk = 0.0033898 k( 37) = ( 0.4500000 -0.2182723 -0.1594955), wk = 0.0033898 k( 38) = ( 0.4625000 -0.2243355 -0.1639259), wk = 0.0033898 k( 39) = ( 0.4750000 -0.2303986 -0.1683563), wk = 0.0033898 k( 40) = ( 0.4875000 -0.2364617 -0.1727868), wk = 0.0033898 k( 41) = ( 0.5000000 -0.2425248 -0.1772172), wk = 0.0033898 k( 42) = ( 0.5000000 -0.2425248 -0.1772172), wk = 0.0033898 k( 43) = ( 0.5000000 -0.2337977 -0.1891604), wk = 0.0033898 k( 44) = ( 0.5000000 -0.2250705 -0.2011037), wk = 0.0033898 k( 45) = ( 0.5000000 -0.2163434 -0.2130469), wk = 0.0033898 k( 46) = ( 0.5000000 -0.2076163 -0.2249902), wk = 0.0033898 k( 47) = ( 0.5000000 -0.1988891 -0.2369334), wk = 0.0033898 k( 48) = ( 0.5000000 -0.1901620 -0.2488767), wk = 0.0033898 k( 49) = ( 0.5000000 -0.1814349 -0.2608199), wk = 0.0033898 k( 50) = ( 0.5000000 -0.1727077 -0.2727631), wk = 0.0033898 k( 51) = ( 0.5000000 -0.1639806 -0.2847064), wk = 0.0033898 k( 52) = ( 0.5000000 -0.1552534 -0.2966496), wk = 0.0033898 k( 53) = ( 0.5000000 -0.1465263 -0.3085929), wk = 0.0033898 k( 54) = ( 0.5000000 -0.1377992 -0.3205361), wk = 0.0033898 k( 55) = ( 0.5000000 -0.1290720 -0.3324793), wk = 0.0033898 k( 56) = ( 0.5000000 -0.1203449 -0.3444226), wk = 0.0033898 k( 57) = ( 0.5000000 -0.1116177 -0.3563658), wk = 0.0033898 k( 58) = ( 0.5000000 -0.1028906 -0.3683091), wk = 0.0033898 k( 59) = ( 0.5000000 -0.0941635 -0.3802523), wk = 0.0033898 k( 60) = ( 0.5000000 -0.0854363 -0.3921956), wk = 0.0033898 k( 61) = ( 0.5000000 -0.0767092 -0.4041388), wk = 0.0033898 k( 62) = ( 0.5000000 -0.0679821 -0.4160820), wk = 0.0033898 k( 63) = ( 0.5000000 -0.0592549 -0.4280253), wk = 0.0033898 k( 64) = ( 0.5000000 -0.0505278 -0.4399685), wk = 0.0033898 k( 65) = ( 0.5000000 -0.0418006 -0.4519118), wk = 0.0033898 k( 66) = ( 0.5000000 -0.0330735 -0.4638550), wk = 0.0033898 k( 67) = ( 0.5000000 -0.0243464 -0.4757982), wk = 0.0033898 k( 68) = ( 0.5000000 -0.0156192 -0.4877415), wk = 0.0033898 k( 69) = ( 0.5000000 -0.0068921 -0.4996847), wk = 0.0033898 k( 70) = ( 0.5000000 0.0018351 -0.5116280), wk = 0.0033898 k( 71) = ( 0.5000000 0.0105622 -0.5235712), wk = 0.0033898 k( 72) = ( 0.5000000 0.0192893 -0.5355145), wk = 0.0033898 k( 73) = ( 0.5000000 0.0280165 -0.5474577), wk = 0.0033898 k( 74) = ( 0.5000000 0.0367436 -0.5594009), wk = 0.0033898 k( 75) = ( 0.5000000 0.0454708 -0.5713442), wk = 0.0033898 k( 76) = ( 0.5000000 0.0541979 -0.5832874), wk = 0.0033898 k( 77) = ( 0.7330258 0.2001603 -0.1255813), wk = 0.0033898 k( 78) = ( 0.7252583 0.2039279 -0.1137669), wk = 0.0033898 k( 79) = ( 0.7174907 0.2076956 -0.1019524), wk = 0.0033898 k( 80) = ( 0.7097232 0.2114632 -0.0901379), wk = 0.0033898 k( 81) = ( 0.7019557 0.2152309 -0.0783234), wk = 0.0033898 k( 82) = ( 0.6941882 0.2189985 -0.0665089), wk = 0.0033898 k( 83) = ( 0.6864206 0.2227661 -0.0546945), wk = 0.0033898 k( 84) = ( 0.6786531 0.2265338 -0.0428800), wk = 0.0033898 k( 85) = ( 0.6708856 0.2303014 -0.0310655), wk = 0.0033898 k( 86) = ( 0.6631181 0.2340690 -0.0192510), wk = 0.0033898 k( 87) = ( 0.6553505 0.2378367 -0.0074366), wk = 0.0033898 k( 88) = ( 0.6475830 0.2416043 0.0043779), wk = 0.0033898 k( 89) = ( 0.6398155 0.2453719 0.0161924), wk = 0.0033898 k( 90) = ( 0.6320480 0.2491396 0.0280069), wk = 0.0033898 k( 91) = ( 0.6242804 0.2529072 0.0398214), wk = 0.0033898 k( 92) = ( 0.6165129 0.2566748 0.0516358), wk = 0.0033898 k( 93) = ( 0.6087454 0.2604425 0.0634503), wk = 0.0033898 k( 94) = ( 0.6009778 0.2642101 0.0752648), wk = 0.0033898 k( 95) = ( 0.5932103 0.2679778 0.0870793), wk = 0.0033898 k( 96) = ( 0.5854428 0.2717454 0.0988938), wk = 0.0033898 k( 97) = ( 0.5776753 0.2755130 0.1107083), wk = 0.0033898 k( 98) = ( 0.5699077 0.2792807 0.1225227), wk = 0.0033898 k( 99) = ( 0.5621402 0.2830483 0.1343372), wk = 0.0033898 k( 100) = ( 0.5543727 0.2868159 0.1461517), wk = 0.0033898 k( 101) = ( 0.5466052 0.2905836 0.1579662), wk = 0.0033898 k( 102) = ( 0.5388376 0.2943512 0.1697806), wk = 0.0033898 k( 103) = ( 0.5310701 0.2981188 0.1815951), wk = 0.0033898 k( 104) = ( 0.5233026 0.3018865 0.1934096), wk = 0.0033898 k( 105) = ( 0.5155350 0.3056541 0.2052241), wk = 0.0033898 k( 106) = ( 0.5077675 0.3094218 0.2170386), wk = 0.0033898 k( 107) = ( 0.5000000 0.3131894 0.2288530), wk = 0.0033898 k( 108) = ( 0.5000000 0.3131894 0.2288530), wk = 0.0033898 k( 109) = ( 0.4883721 0.3059059 0.2235309), wk = 0.0033898 k( 110) = ( 0.4767442 0.2986224 0.2182087), wk = 0.0033898 k( 111) = ( 0.4651163 0.2913390 0.2128866), wk = 0.0033898 k( 112) = ( 0.4534884 0.2840555 0.2075644), wk = 0.0033898 k( 113) = ( 0.4418605 0.2767720 0.2022422), wk = 0.0033898 k( 114) = ( 0.4302326 0.2694885 0.1969201), wk = 0.0033898 k( 115) = ( 0.4186047 0.2622051 0.1915979), wk = 0.0033898 k( 116) = ( 0.4069767 0.2549216 0.1862757), wk = 0.0033898 k( 117) = ( 0.3953488 0.2476381 0.1809536), wk = 0.0033898 k( 118) = ( 0.3837209 0.2403546 0.1756314), wk = 0.0033898 k( 119) = ( 0.3720930 0.2330712 0.1703092), wk = 0.0033898 k( 120) = ( 0.3604651 0.2257877 0.1649871), wk = 0.0033898 k( 121) = ( 0.3488372 0.2185042 0.1596649), wk = 0.0033898 k( 122) = ( 0.3372093 0.2112207 0.1543427), wk = 0.0033898 k( 123) = ( 0.3255814 0.2039373 0.1490206), wk = 0.0033898 k( 124) = ( 0.3139535 0.1966538 0.1436984), wk = 0.0033898 k( 125) = ( 0.3023256 0.1893703 0.1383763), wk = 0.0033898 k( 126) = ( 0.2906977 0.1820869 0.1330541), wk = 0.0033898 k( 127) = ( 0.2790698 0.1748034 0.1277319), wk = 0.0033898 k( 128) = ( 0.2674419 0.1675199 0.1224098), wk = 0.0033898 k( 129) = ( 0.2558140 0.1602364 0.1170876), wk = 0.0033898 k( 130) = ( 0.2441860 0.1529530 0.1117654), wk = 0.0033898 k( 131) = ( 0.2325581 0.1456695 0.1064433), wk = 0.0033898 k( 132) = ( 0.2209302 0.1383860 0.1011211), wk = 0.0033898 k( 133) = ( 0.2093023 0.1311025 0.0957989), wk = 0.0033898 k( 134) = ( 0.1976744 0.1238191 0.0904768), wk = 0.0033898 k( 135) = ( 0.1860465 0.1165356 0.0851546), wk = 0.0033898 k( 136) = ( 0.1744186 0.1092521 0.0798325), wk = 0.0033898 k( 137) = ( 0.1627907 0.1019686 0.0745103), wk = 0.0033898 k( 138) = ( 0.1511628 0.0946852 0.0691881), wk = 0.0033898 k( 139) = ( 0.1395349 0.0874017 0.0638660), wk = 0.0033898 k( 140) = ( 0.1279070 0.0801182 0.0585438), wk = 0.0033898 k( 141) = ( 0.1162791 0.0728347 0.0532216), wk = 0.0033898 k( 142) = ( 0.1046512 0.0655513 0.0478995), wk = 0.0033898 k( 143) = ( 0.0930233 0.0582678 0.0425773), wk = 0.0033898 k( 144) = ( 0.0813954 0.0509843 0.0372551), wk = 0.0033898 k( 145) = ( 0.0697674 0.0437008 0.0319330), wk = 0.0033898 k( 146) = ( 0.0581395 0.0364174 0.0266108), wk = 0.0033898 k( 147) = ( 0.0465116 0.0291339 0.0212887), wk = 0.0033898 k( 148) = ( 0.0348837 0.0218504 0.0159665), wk = 0.0033898 k( 149) = ( 0.0232558 0.0145669 0.0106443), wk = 0.0033898 k( 150) = ( 0.0116279 0.0072835 0.0053222), wk = 0.0033898 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 153) = ( 0.0078263 -0.0037961 -0.0119038), wk = 0.0033898 k( 154) = ( 0.0156525 -0.0075923 -0.0238076), wk = 0.0033898 k( 155) = ( 0.0234788 -0.0113884 -0.0357115), wk = 0.0033898 k( 156) = ( 0.0313051 -0.0151845 -0.0476153), wk = 0.0033898 k( 157) = ( 0.0391313 -0.0189806 -0.0595191), wk = 0.0033898 k( 158) = ( 0.0469576 -0.0227768 -0.0714229), wk = 0.0033898 k( 159) = ( 0.0547839 -0.0265729 -0.0833268), wk = 0.0033898 k( 160) = ( 0.0626101 -0.0303690 -0.0952306), wk = 0.0033898 k( 161) = ( 0.0704364 -0.0341652 -0.1071344), wk = 0.0033898 k( 162) = ( 0.0782627 -0.0379613 -0.1190382), wk = 0.0033898 k( 163) = ( 0.0860889 -0.0417574 -0.1309421), wk = 0.0033898 k( 164) = ( 0.0939152 -0.0455535 -0.1428459), wk = 0.0033898 k( 165) = ( 0.1017415 -0.0493497 -0.1547497), wk = 0.0033898 k( 166) = ( 0.1095677 -0.0531458 -0.1666535), wk = 0.0033898 k( 167) = ( 0.1173940 -0.0569419 -0.1785574), wk = 0.0033898 k( 168) = ( 0.1252203 -0.0607381 -0.1904612), wk = 0.0033898 k( 169) = ( 0.1330466 -0.0645342 -0.2023650), wk = 0.0033898 k( 170) = ( 0.1408728 -0.0683303 -0.2142688), wk = 0.0033898 k( 171) = ( 0.1486991 -0.0721264 -0.2261727), wk = 0.0033898 k( 172) = ( 0.1565254 -0.0759226 -0.2380765), wk = 0.0033898 k( 173) = ( 0.1643516 -0.0797187 -0.2499803), wk = 0.0033898 k( 174) = ( 0.1721779 -0.0835148 -0.2618841), wk = 0.0033898 k( 175) = ( 0.1800042 -0.0873110 -0.2737880), wk = 0.0033898 k( 176) = ( 0.1878304 -0.0911071 -0.2856918), wk = 0.0033898 k( 177) = ( 0.1956567 -0.0949032 -0.2975956), wk = 0.0033898 k( 178) = ( 0.2034829 -0.0986993 -0.3094994), wk = 0.0033898 k( 179) = ( 0.2113092 -0.1024955 -0.3214033), wk = 0.0033898 k( 180) = ( 0.2191355 -0.1062916 -0.3333071), wk = 0.0033898 k( 181) = ( 0.2269617 -0.1100877 -0.3452109), wk = 0.0033898 k( 182) = ( 0.2347880 -0.1138838 -0.3571147), wk = 0.0033898 k( 183) = ( 0.2426143 -0.1176800 -0.3690186), wk = 0.0033898 k( 184) = ( 0.2504406 -0.1214761 -0.3809224), wk = 0.0033898 k( 185) = ( 0.2582668 -0.1252722 -0.3928262), wk = 0.0033898 k( 186) = ( 0.2660931 -0.1290684 -0.4047301), wk = 0.0033898 k( 187) = ( 0.2739194 -0.1328645 -0.4166339), wk = 0.0033898 k( 188) = ( 0.2817456 -0.1366606 -0.4285377), wk = 0.0033898 k( 189) = ( 0.2895719 -0.1404567 -0.4404415), wk = 0.0033898 k( 190) = ( 0.2973982 -0.1442529 -0.4523454), wk = 0.0033898 k( 191) = ( 0.3052244 -0.1480490 -0.4642492), wk = 0.0033898 k( 192) = ( 0.3130507 -0.1518451 -0.4761530), wk = 0.0033898 k( 193) = ( 0.3208770 -0.1556413 -0.4880568), wk = 0.0033898 k( 194) = ( 0.3287032 -0.1594374 -0.4999607), wk = 0.0033898 k( 195) = ( 0.3365295 -0.1632335 -0.5118645), wk = 0.0033898 k( 196) = ( 0.3443558 -0.1670296 -0.5237683), wk = 0.0033898 k( 197) = ( 0.3521820 -0.1708258 -0.5356721), wk = 0.0033898 k( 198) = ( 0.3600083 -0.1746219 -0.5475760), wk = 0.0033898 k( 199) = ( 0.3678346 -0.1784180 -0.5594798), wk = 0.0033898 k( 200) = ( 0.3756608 -0.1822142 -0.5713836), wk = 0.0033898 k( 201) = ( 0.3834871 -0.1860103 -0.5832874), wk = 0.0033898 k( 202) = ( 0.6165129 0.1271791 -0.3544344), wk = 0.0033898 k( 203) = ( 0.6087454 0.1395798 -0.3544344), wk = 0.0033898 k( 204) = ( 0.6009778 0.1519805 -0.3544344), wk = 0.0033898 k( 205) = ( 0.5932103 0.1643812 -0.3544344), wk = 0.0033898 k( 206) = ( 0.5854428 0.1767818 -0.3544344), wk = 0.0033898 k( 207) = ( 0.5776753 0.1891825 -0.3544344), wk = 0.0033898 k( 208) = ( 0.5699077 0.2015832 -0.3544344), wk = 0.0033898 k( 209) = ( 0.5621402 0.2139839 -0.3544344), wk = 0.0033898 k( 210) = ( 0.5543727 0.2263846 -0.3544344), wk = 0.0033898 k( 211) = ( 0.5466052 0.2387853 -0.3544344), wk = 0.0033898 k( 212) = ( 0.5388376 0.2511860 -0.3544344), wk = 0.0033898 k( 213) = ( 0.5310701 0.2635866 -0.3544344), wk = 0.0033898 k( 214) = ( 0.5233026 0.2759873 -0.3544344), wk = 0.0033898 k( 215) = ( 0.5155350 0.2883880 -0.3544344), wk = 0.0033898 k( 216) = ( 0.5077675 0.3007887 -0.3544344), wk = 0.0033898 k( 217) = ( 0.5000000 0.3131894 -0.3544344), wk = 0.0033898 k( 218) = ( 0.5000000 0.3131894 -0.3544344), wk = 0.0033898 k( 219) = ( 0.5064729 0.3172439 -0.3417203), wk = 0.0033898 k( 220) = ( 0.5129459 0.3212984 -0.3290063), wk = 0.0033898 k( 221) = ( 0.5194188 0.3253529 -0.3162922), wk = 0.0033898 k( 222) = ( 0.5258917 0.3294074 -0.3035782), wk = 0.0033898 k( 223) = ( 0.5323647 0.3334619 -0.2908641), wk = 0.0033898 k( 224) = ( 0.5388376 0.3375165 -0.2781500), wk = 0.0033898 k( 225) = ( 0.5453106 0.3415710 -0.2654360), wk = 0.0033898 k( 226) = ( 0.5517835 0.3456255 -0.2527219), wk = 0.0033898 k( 227) = ( 0.5582565 0.3496800 -0.2400079), wk = 0.0033898 k( 228) = ( 0.5647294 0.3537345 -0.2272938), wk = 0.0033898 k( 229) = ( 0.5712023 0.3577890 -0.2145798), wk = 0.0033898 k( 230) = ( 0.5776753 0.3618435 -0.2018657), wk = 0.0033898 k( 231) = ( 0.5841482 0.3658980 -0.1891516), wk = 0.0033898 k( 232) = ( 0.5906211 0.3699525 -0.1764376), wk = 0.0033898 k( 233) = ( 0.5970941 0.3740071 -0.1637235), wk = 0.0033898 k( 234) = ( 0.6035670 0.3780616 -0.1510095), wk = 0.0033898 k( 235) = ( 0.6100400 0.3821161 -0.1382954), wk = 0.0033898 k( 236) = ( 0.6165129 0.3861706 -0.1255813), wk = 0.0033898 k( 237) = ( 0.6165129 0.3861706 -0.1255813), wk = 0.0033898 k( 238) = ( 0.6120316 0.3833636 -0.1119492), wk = 0.0033898 k( 239) = ( 0.6075504 0.3805567 -0.0983172), wk = 0.0033898 k( 240) = ( 0.6030691 0.3777497 -0.0846851), wk = 0.0033898 k( 241) = ( 0.5985878 0.3749427 -0.0710530), wk = 0.0033898 k( 242) = ( 0.5941066 0.3721357 -0.0574209), wk = 0.0033898 k( 243) = ( 0.5896253 0.3693288 -0.0437888), wk = 0.0033898 k( 244) = ( 0.5851440 0.3665218 -0.0301567), wk = 0.0033898 k( 245) = ( 0.5806628 0.3637148 -0.0165246), wk = 0.0033898 k( 246) = ( 0.5761815 0.3609079 -0.0028925), wk = 0.0033898 k( 247) = ( 0.5717002 0.3581009 0.0107396), wk = 0.0033898 k( 248) = ( 0.5672190 0.3552939 0.0243717), wk = 0.0033898 k( 249) = ( 0.5627377 0.3524870 0.0380038), wk = 0.0033898 k( 250) = ( 0.5582565 0.3496800 0.0516358), wk = 0.0033898 k( 251) = ( 0.5537752 0.3468730 0.0652679), wk = 0.0033898 k( 252) = ( 0.5492939 0.3440661 0.0789000), wk = 0.0033898 k( 253) = ( 0.5448127 0.3412591 0.0925321), wk = 0.0033898 k( 254) = ( 0.5403314 0.3384521 0.1061642), wk = 0.0033898 k( 255) = ( 0.5358501 0.3356451 0.1197963), wk = 0.0033898 k( 256) = ( 0.5313689 0.3328382 0.1334284), wk = 0.0033898 k( 257) = ( 0.5268876 0.3300312 0.1470605), wk = 0.0033898 k( 258) = ( 0.5224063 0.3272242 0.1606926), wk = 0.0033898 k( 259) = ( 0.5179251 0.3244173 0.1743247), wk = 0.0033898 k( 260) = ( 0.5134438 0.3216103 0.1879568), wk = 0.0033898 k( 261) = ( 0.5089625 0.3188033 0.2015889), wk = 0.0033898 k( 262) = ( 0.5044813 0.3159964 0.2152209), wk = 0.0033898 k( 263) = ( 0.5000000 0.3131894 0.2288530), wk = 0.0033898 k( 264) = ( 0.5000000 -0.2425248 -0.1772172), wk = 0.0033898 k( 265) = ( 0.5075170 -0.2324219 -0.1698348), wk = 0.0033898 k( 266) = ( 0.5150339 -0.2223191 -0.1624525), wk = 0.0033898 k( 267) = ( 0.5225509 -0.2122162 -0.1550701), wk = 0.0033898 k( 268) = ( 0.5300678 -0.2021133 -0.1476878), wk = 0.0033898 k( 269) = ( 0.5375848 -0.1920104 -0.1403054), wk = 0.0033898 k( 270) = ( 0.5451018 -0.1819075 -0.1329231), wk = 0.0033898 k( 271) = ( 0.5526187 -0.1718046 -0.1255407), wk = 0.0033898 k( 272) = ( 0.5601357 -0.1617018 -0.1181583), wk = 0.0033898 k( 273) = ( 0.5676526 -0.1515989 -0.1107760), wk = 0.0033898 k( 274) = ( 0.5751696 -0.1414960 -0.1033936), wk = 0.0033898 k( 275) = ( 0.5826866 -0.1313931 -0.0960113), wk = 0.0033898 k( 276) = ( 0.5902035 -0.1212902 -0.0886289), wk = 0.0033898 k( 277) = ( 0.5977205 -0.1111873 -0.0812466), wk = 0.0033898 k( 278) = ( 0.6052375 -0.1010845 -0.0738642), wk = 0.0033898 k( 279) = ( 0.6127544 -0.0909816 -0.0664818), wk = 0.0033898 k( 280) = ( 0.6202714 -0.0808787 -0.0590995), wk = 0.0033898 k( 281) = ( 0.6277883 -0.0707758 -0.0517171), wk = 0.0033898 k( 282) = ( 0.6353053 -0.0606729 -0.0443348), wk = 0.0033898 k( 283) = ( 0.6428223 -0.0505700 -0.0369524), wk = 0.0033898 k( 284) = ( 0.6503392 -0.0404672 -0.0295701), wk = 0.0033898 k( 285) = ( 0.6578562 -0.0303643 -0.0221877), wk = 0.0033898 k( 286) = ( 0.6653731 -0.0202614 -0.0148054), wk = 0.0033898 k( 287) = ( 0.6728901 -0.0101585 -0.0074230), wk = 0.0033898 k( 288) = ( 0.6804071 -0.0000556 -0.0000406), wk = 0.0033898 k( 289) = ( 0.6879240 0.0100473 0.0073417), wk = 0.0033898 k( 290) = ( 0.6954410 0.0201501 0.0147241), wk = 0.0033898 k( 291) = ( 0.7029580 0.0302530 0.0221064), wk = 0.0033898 k( 292) = ( 0.7104749 0.0403559 0.0294888), wk = 0.0033898 k( 293) = ( 0.7179919 0.0504588 0.0368711), wk = 0.0033898 k( 294) = ( 0.7255088 0.0605617 0.0442535), wk = 0.0033898 k( 295) = ( 0.7330258 0.0706646 0.0516358), wk = 0.0033898 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 2) = ( 0.0125000 -0.0000000 -0.0000000), wk = 0.0033898 k( 3) = ( 0.0250000 -0.0000000 -0.0000000), wk = 0.0033898 k( 4) = ( 0.0375000 -0.0000000 -0.0000000), wk = 0.0033898 k( 5) = ( 0.0500000 -0.0000000 -0.0000000), wk = 0.0033898 k( 6) = ( 0.0625000 -0.0000000 0.0000000), wk = 0.0033898 k( 7) = ( 0.0750000 -0.0000000 -0.0000000), wk = 0.0033898 k( 8) = ( 0.0875000 -0.0000000 0.0000000), wk = 0.0033898 k( 9) = ( 0.1000000 -0.0000000 -0.0000000), wk = 0.0033898 k( 10) = ( 0.1125000 0.0000000 0.0000000), wk = 0.0033898 k( 11) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0033898 k( 12) = ( 0.1375000 0.0000000 0.0000000), wk = 0.0033898 k( 13) = ( 0.1500000 -0.0000000 -0.0000000), wk = 0.0033898 k( 14) = ( 0.1625000 0.0000000 0.0000000), wk = 0.0033898 k( 15) = ( 0.1750000 -0.0000000 0.0000000), wk = 0.0033898 k( 16) = ( 0.1875000 0.0000000 -0.0000000), wk = 0.0033898 k( 17) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0033898 k( 18) = ( 0.2125000 -0.0000000 0.0000000), wk = 0.0033898 k( 19) = ( 0.2250000 0.0000000 0.0000000), wk = 0.0033898 k( 20) = ( 0.2375000 0.0000000 0.0000000), wk = 0.0033898 k( 21) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0033898 k( 22) = ( 0.2625000 0.0000000 -0.0000000), wk = 0.0033898 k( 23) = ( 0.2750000 0.0000000 0.0000000), wk = 0.0033898 k( 24) = ( 0.2875000 -0.0000000 -0.0000000), wk = 0.0033898 k( 25) = ( 0.3000000 -0.0000000 -0.0000000), wk = 0.0033898 k( 26) = ( 0.3125000 -0.0000000 0.0000000), wk = 0.0033898 k( 27) = ( 0.3250000 0.0000000 0.0000000), wk = 0.0033898 k( 28) = ( 0.3375000 0.0000000 0.0000000), wk = 0.0033898 k( 29) = ( 0.3500000 -0.0000000 0.0000000), wk = 0.0033898 k( 30) = ( 0.3625000 0.0000000 -0.0000000), wk = 0.0033898 k( 31) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0033898 k( 32) = ( 0.3875000 0.0000000 0.0000000), wk = 0.0033898 k( 33) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0033898 k( 34) = ( 0.4125000 -0.0000000 -0.0000000), wk = 0.0033898 k( 35) = ( 0.4250000 -0.0000000 0.0000000), wk = 0.0033898 k( 36) = ( 0.4375000 0.0000000 0.0000000), wk = 0.0033898 k( 37) = ( 0.4500000 0.0000000 0.0000000), wk = 0.0033898 k( 38) = ( 0.4625000 0.0000000 0.0000000), wk = 0.0033898 k( 39) = ( 0.4750000 0.0000000 0.0000000), wk = 0.0033898 k( 40) = ( 0.4875000 0.0000000 0.0000000), wk = 0.0033898 k( 41) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0033898 k( 42) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0033898 k( 43) = ( 0.5000000 0.0078522 -0.0078522), wk = 0.0033898 k( 44) = ( 0.5000000 0.0157044 -0.0157044), wk = 0.0033898 k( 45) = ( 0.5000000 0.0235565 -0.0235566), wk = 0.0033898 k( 46) = ( 0.5000000 0.0314087 -0.0314087), wk = 0.0033898 k( 47) = ( 0.5000000 0.0392609 -0.0392609), wk = 0.0033898 k( 48) = ( 0.5000000 0.0471131 -0.0471131), wk = 0.0033898 k( 49) = ( 0.5000000 0.0549653 -0.0549653), wk = 0.0033898 k( 50) = ( 0.5000000 0.0628175 -0.0628175), wk = 0.0033898 k( 51) = ( 0.5000000 0.0706696 -0.0706696), wk = 0.0033898 k( 52) = ( 0.5000000 0.0785218 -0.0785218), wk = 0.0033898 k( 53) = ( 0.5000000 0.0863740 -0.0863740), wk = 0.0033898 k( 54) = ( 0.5000000 0.0942262 -0.0942262), wk = 0.0033898 k( 55) = ( 0.5000000 0.1020784 -0.1020784), wk = 0.0033898 k( 56) = ( 0.5000000 0.1099306 -0.1099306), wk = 0.0033898 k( 57) = ( 0.5000000 0.1177827 -0.1177827), wk = 0.0033898 k( 58) = ( 0.5000000 0.1256349 -0.1256349), wk = 0.0033898 k( 59) = ( 0.5000000 0.1334871 -0.1334871), wk = 0.0033898 k( 60) = ( 0.5000000 0.1413393 -0.1413393), wk = 0.0033898 k( 61) = ( 0.5000000 0.1491915 -0.1491915), wk = 0.0033898 k( 62) = ( 0.5000000 0.1570436 -0.1570436), wk = 0.0033898 k( 63) = ( 0.5000000 0.1648958 -0.1648958), wk = 0.0033898 k( 64) = ( 0.5000000 0.1727480 -0.1727480), wk = 0.0033898 k( 65) = ( 0.5000000 0.1806002 -0.1806002), wk = 0.0033898 k( 66) = ( 0.5000000 0.1884524 -0.1884524), wk = 0.0033898 k( 67) = ( 0.5000000 0.1963046 -0.1963046), wk = 0.0033898 k( 68) = ( 0.5000000 0.2041567 -0.2041568), wk = 0.0033898 k( 69) = ( 0.5000000 0.2120089 -0.2120089), wk = 0.0033898 k( 70) = ( 0.5000000 0.2198611 -0.2198611), wk = 0.0033898 k( 71) = ( 0.5000000 0.2277133 -0.2277133), wk = 0.0033898 k( 72) = ( 0.5000000 0.2355655 -0.2355655), wk = 0.0033898 k( 73) = ( 0.5000000 0.2434177 -0.2434177), wk = 0.0033898 k( 74) = ( 0.5000000 0.2512698 -0.2512698), wk = 0.0033898 k( 75) = ( 0.5000000 0.2591220 -0.2591220), wk = 0.0033898 k( 76) = ( 0.5000000 0.2669742 -0.2669742), wk = 0.0033898 k( 77) = ( 0.7330258 0.5000000 0.2669742), wk = 0.0033898 k( 78) = ( 0.7252583 0.5000000 0.2747417), wk = 0.0033898 k( 79) = ( 0.7174907 0.5000000 0.2825093), wk = 0.0033898 k( 80) = ( 0.7097232 0.5000000 0.2902768), wk = 0.0033898 k( 81) = ( 0.7019557 0.5000000 0.2980443), wk = 0.0033898 k( 82) = ( 0.6941882 0.5000000 0.3058118), wk = 0.0033898 k( 83) = ( 0.6864206 0.5000000 0.3135794), wk = 0.0033898 k( 84) = ( 0.6786531 0.5000000 0.3213469), wk = 0.0033898 k( 85) = ( 0.6708856 0.5000000 0.3291144), wk = 0.0033898 k( 86) = ( 0.6631181 0.5000000 0.3368819), wk = 0.0033898 k( 87) = ( 0.6553505 0.5000000 0.3446495), wk = 0.0033898 k( 88) = ( 0.6475830 0.5000000 0.3524170), wk = 0.0033898 k( 89) = ( 0.6398155 0.5000000 0.3601845), wk = 0.0033898 k( 90) = ( 0.6320480 0.5000000 0.3679520), wk = 0.0033898 k( 91) = ( 0.6242804 0.5000000 0.3757196), wk = 0.0033898 k( 92) = ( 0.6165129 0.5000000 0.3834871), wk = 0.0033898 k( 93) = ( 0.6087454 0.5000000 0.3912546), wk = 0.0033898 k( 94) = ( 0.6009778 0.5000000 0.3990222), wk = 0.0033898 k( 95) = ( 0.5932103 0.5000000 0.4067897), wk = 0.0033898 k( 96) = ( 0.5854428 0.5000000 0.4145572), wk = 0.0033898 k( 97) = ( 0.5776753 0.5000000 0.4223247), wk = 0.0033898 k( 98) = ( 0.5699077 0.5000000 0.4300923), wk = 0.0033898 k( 99) = ( 0.5621402 0.5000000 0.4378598), wk = 0.0033898 k( 100) = ( 0.5543727 0.5000000 0.4456273), wk = 0.0033898 k( 101) = ( 0.5466052 0.5000000 0.4533948), wk = 0.0033898 k( 102) = ( 0.5388376 0.5000000 0.4611624), wk = 0.0033898 k( 103) = ( 0.5310701 0.5000000 0.4689299), wk = 0.0033898 k( 104) = ( 0.5233026 0.5000000 0.4766974), wk = 0.0033898 k( 105) = ( 0.5155350 0.5000000 0.4844649), wk = 0.0033898 k( 106) = ( 0.5077675 0.5000000 0.4922325), wk = 0.0033898 k( 107) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 108) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 109) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0033898 k( 110) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0033898 k( 111) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0033898 k( 112) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0033898 k( 113) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0033898 k( 114) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0033898 k( 115) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0033898 k( 116) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0033898 k( 117) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0033898 k( 118) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0033898 k( 119) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0033898 k( 120) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0033898 k( 121) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0033898 k( 122) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0033898 k( 123) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0033898 k( 124) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0033898 k( 125) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0033898 k( 126) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0033898 k( 127) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0033898 k( 128) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0033898 k( 129) = ( 0.2558140 0.2558140 0.2558139), wk = 0.0033898 k( 130) = ( 0.2441860 0.2441860 0.2441860), wk = 0.0033898 k( 131) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0033898 k( 132) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0033898 k( 133) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0033898 k( 134) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0033898 k( 135) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0033898 k( 136) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0033898 k( 137) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0033898 k( 138) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0033898 k( 139) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0033898 k( 140) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0033898 k( 141) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0033898 k( 142) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0033898 k( 143) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0033898 k( 144) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0033898 k( 145) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0033898 k( 146) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0033898 k( 147) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0033898 k( 148) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0033898 k( 149) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0033898 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0033898 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 152) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033898 k( 153) = ( 0.0078263 0.0000000 -0.0078263), wk = 0.0033898 k( 154) = ( 0.0156525 0.0000000 -0.0156525), wk = 0.0033898 k( 155) = ( 0.0234788 -0.0000000 -0.0234788), wk = 0.0033898 k( 156) = ( 0.0313051 -0.0000000 -0.0313051), wk = 0.0033898 k( 157) = ( 0.0391313 -0.0000000 -0.0391313), wk = 0.0033898 k( 158) = ( 0.0469576 -0.0000000 -0.0469576), wk = 0.0033898 k( 159) = ( 0.0547839 0.0000000 -0.0547839), wk = 0.0033898 k( 160) = ( 0.0626101 -0.0000000 -0.0626101), wk = 0.0033898 k( 161) = ( 0.0704364 0.0000000 -0.0704364), wk = 0.0033898 k( 162) = ( 0.0782627 0.0000000 -0.0782627), wk = 0.0033898 k( 163) = ( 0.0860889 0.0000000 -0.0860889), wk = 0.0033898 k( 164) = ( 0.0939152 0.0000000 -0.0939152), wk = 0.0033898 k( 165) = ( 0.1017415 -0.0000000 -0.1017415), wk = 0.0033898 k( 166) = ( 0.1095677 0.0000000 -0.1095677), wk = 0.0033898 k( 167) = ( 0.1173940 0.0000000 -0.1173940), wk = 0.0033898 k( 168) = ( 0.1252203 -0.0000000 -0.1252203), wk = 0.0033898 k( 169) = ( 0.1330466 -0.0000000 -0.1330466), wk = 0.0033898 k( 170) = ( 0.1408728 -0.0000000 -0.1408728), wk = 0.0033898 k( 171) = ( 0.1486991 0.0000000 -0.1486991), wk = 0.0033898 k( 172) = ( 0.1565254 0.0000000 -0.1565254), wk = 0.0033898 k( 173) = ( 0.1643516 0.0000000 -0.1643516), wk = 0.0033898 k( 174) = ( 0.1721779 0.0000000 -0.1721779), wk = 0.0033898 k( 175) = ( 0.1800042 0.0000000 -0.1800042), wk = 0.0033898 k( 176) = ( 0.1878304 0.0000000 -0.1878304), wk = 0.0033898 k( 177) = ( 0.1956567 0.0000000 -0.1956567), wk = 0.0033898 k( 178) = ( 0.2034829 0.0000000 -0.2034829), wk = 0.0033898 k( 179) = ( 0.2113092 0.0000000 -0.2113092), wk = 0.0033898 k( 180) = ( 0.2191355 0.0000000 -0.2191355), wk = 0.0033898 k( 181) = ( 0.2269617 0.0000000 -0.2269617), wk = 0.0033898 k( 182) = ( 0.2347880 0.0000000 -0.2347880), wk = 0.0033898 k( 183) = ( 0.2426143 0.0000000 -0.2426143), wk = 0.0033898 k( 184) = ( 0.2504406 -0.0000000 -0.2504406), wk = 0.0033898 k( 185) = ( 0.2582668 0.0000000 -0.2582668), wk = 0.0033898 k( 186) = ( 0.2660931 0.0000000 -0.2660931), wk = 0.0033898 k( 187) = ( 0.2739194 0.0000000 -0.2739194), wk = 0.0033898 k( 188) = ( 0.2817456 0.0000000 -0.2817456), wk = 0.0033898 k( 189) = ( 0.2895719 0.0000000 -0.2895719), wk = 0.0033898 k( 190) = ( 0.2973982 0.0000000 -0.2973982), wk = 0.0033898 k( 191) = ( 0.3052244 -0.0000000 -0.3052244), wk = 0.0033898 k( 192) = ( 0.3130507 0.0000000 -0.3130507), wk = 0.0033898 k( 193) = ( 0.3208770 0.0000000 -0.3208770), wk = 0.0033898 k( 194) = ( 0.3287032 -0.0000000 -0.3287032), wk = 0.0033898 k( 195) = ( 0.3365295 0.0000000 -0.3365295), wk = 0.0033898 k( 196) = ( 0.3443558 0.0000000 -0.3443558), wk = 0.0033898 k( 197) = ( 0.3521820 -0.0000000 -0.3521820), wk = 0.0033898 k( 198) = ( 0.3600083 0.0000000 -0.3600083), wk = 0.0033898 k( 199) = ( 0.3678346 0.0000000 -0.3678346), wk = 0.0033898 k( 200) = ( 0.3756608 0.0000000 -0.3756608), wk = 0.0033898 k( 201) = ( 0.3834871 -0.0000000 -0.3834871), wk = 0.0033898 k( 202) = ( 0.6165129 0.3834871 0.0000000), wk = 0.0033898 k( 203) = ( 0.6087454 0.3912546 0.0000000), wk = 0.0033898 k( 204) = ( 0.6009778 0.3990222 0.0000000), wk = 0.0033898 k( 205) = ( 0.5932103 0.4067897 0.0000000), wk = 0.0033898 k( 206) = ( 0.5854428 0.4145572 0.0000000), wk = 0.0033898 k( 207) = ( 0.5776753 0.4223247 0.0000000), wk = 0.0033898 k( 208) = ( 0.5699077 0.4300923 0.0000000), wk = 0.0033898 k( 209) = ( 0.5621402 0.4378598 0.0000000), wk = 0.0033898 k( 210) = ( 0.5543727 0.4456273 0.0000000), wk = 0.0033898 k( 211) = ( 0.5466052 0.4533948 0.0000000), wk = 0.0033898 k( 212) = ( 0.5388376 0.4611624 0.0000000), wk = 0.0033898 k( 213) = ( 0.5310701 0.4689299 0.0000000), wk = 0.0033898 k( 214) = ( 0.5233026 0.4766974 0.0000000), wk = 0.0033898 k( 215) = ( 0.5155350 0.4844649 -0.0000000), wk = 0.0033898 k( 216) = ( 0.5077675 0.4922325 -0.0000000), wk = 0.0033898 k( 217) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033898 k( 218) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033898 k( 219) = ( 0.5064729 0.5064729 0.0148319), wk = 0.0033898 k( 220) = ( 0.5129459 0.5129459 0.0296638), wk = 0.0033898 k( 221) = ( 0.5194188 0.5194188 0.0444957), wk = 0.0033898 k( 222) = ( 0.5258917 0.5258917 0.0593276), wk = 0.0033898 k( 223) = ( 0.5323647 0.5323647 0.0741595), wk = 0.0033898 k( 224) = ( 0.5388376 0.5388376 0.0889914), wk = 0.0033898 k( 225) = ( 0.5453106 0.5453106 0.1038233), wk = 0.0033898 k( 226) = ( 0.5517835 0.5517835 0.1186552), wk = 0.0033898 k( 227) = ( 0.5582565 0.5582564 0.1334871), wk = 0.0033898 k( 228) = ( 0.5647294 0.5647294 0.1483190), wk = 0.0033898 k( 229) = ( 0.5712023 0.5712023 0.1631509), wk = 0.0033898 k( 230) = ( 0.5776753 0.5776753 0.1779828), wk = 0.0033898 k( 231) = ( 0.5841482 0.5841482 0.1928147), wk = 0.0033898 k( 232) = ( 0.5906211 0.5906211 0.2076466), wk = 0.0033898 k( 233) = ( 0.5970941 0.5970941 0.2224785), wk = 0.0033898 k( 234) = ( 0.6035670 0.6035670 0.2373104), wk = 0.0033898 k( 235) = ( 0.6100400 0.6100400 0.2521423), wk = 0.0033898 k( 236) = ( 0.6165129 0.6165129 0.2669742), wk = 0.0033898 k( 237) = ( 0.6165129 0.6165129 0.2669742), wk = 0.0033898 k( 238) = ( 0.6120316 0.6120316 0.2759367), wk = 0.0033898 k( 239) = ( 0.6075504 0.6075504 0.2848993), wk = 0.0033898 k( 240) = ( 0.6030691 0.6030691 0.2938618), wk = 0.0033898 k( 241) = ( 0.5985878 0.5985878 0.3028243), wk = 0.0033898 k( 242) = ( 0.5941066 0.5941066 0.3117869), wk = 0.0033898 k( 243) = ( 0.5896253 0.5896253 0.3207494), wk = 0.0033898 k( 244) = ( 0.5851440 0.5851440 0.3297119), wk = 0.0033898 k( 245) = ( 0.5806628 0.5806628 0.3386745), wk = 0.0033898 k( 246) = ( 0.5761815 0.5761815 0.3476370), wk = 0.0033898 k( 247) = ( 0.5717002 0.5717002 0.3565995), wk = 0.0033898 k( 248) = ( 0.5672190 0.5672190 0.3655620), wk = 0.0033898 k( 249) = ( 0.5627377 0.5627377 0.3745246), wk = 0.0033898 k( 250) = ( 0.5582565 0.5582564 0.3834871), wk = 0.0033898 k( 251) = ( 0.5537752 0.5537752 0.3924496), wk = 0.0033898 k( 252) = ( 0.5492939 0.5492939 0.4014122), wk = 0.0033898 k( 253) = ( 0.5448127 0.5448126 0.4103747), wk = 0.0033898 k( 254) = ( 0.5403314 0.5403314 0.4193372), wk = 0.0033898 k( 255) = ( 0.5358501 0.5358501 0.4282998), wk = 0.0033898 k( 256) = ( 0.5313689 0.5313689 0.4372623), wk = 0.0033898 k( 257) = ( 0.5268876 0.5268876 0.4462248), wk = 0.0033898 k( 258) = ( 0.5224063 0.5224063 0.4551873), wk = 0.0033898 k( 259) = ( 0.5179251 0.5179251 0.4641499), wk = 0.0033898 k( 260) = ( 0.5134438 0.5134438 0.4731124), wk = 0.0033898 k( 261) = ( 0.5089625 0.5089625 0.4820749), wk = 0.0033898 k( 262) = ( 0.5044813 0.5044813 0.4910375), wk = 0.0033898 k( 263) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033898 k( 264) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0033898 k( 265) = ( 0.5075170 0.0123705 0.0123706), wk = 0.0033898 k( 266) = ( 0.5150339 0.0247411 0.0247411), wk = 0.0033898 k( 267) = ( 0.5225509 0.0371117 0.0371117), wk = 0.0033898 k( 268) = ( 0.5300678 0.0494822 0.0494822), wk = 0.0033898 k( 269) = ( 0.5375848 0.0618528 0.0618528), wk = 0.0033898 k( 270) = ( 0.5451018 0.0742233 0.0742233), wk = 0.0033898 k( 271) = ( 0.5526187 0.0865939 0.0865939), wk = 0.0033898 k( 272) = ( 0.5601357 0.0989644 0.0989644), wk = 0.0033898 k( 273) = ( 0.5676526 0.1113350 0.1113350), wk = 0.0033898 k( 274) = ( 0.5751696 0.1237055 0.1237055), wk = 0.0033898 k( 275) = ( 0.5826866 0.1360761 0.1360761), wk = 0.0033898 k( 276) = ( 0.5902035 0.1484466 0.1484466), wk = 0.0033898 k( 277) = ( 0.5977205 0.1608172 0.1608172), wk = 0.0033898 k( 278) = ( 0.6052375 0.1731877 0.1731877), wk = 0.0033898 k( 279) = ( 0.6127544 0.1855583 0.1855583), wk = 0.0033898 k( 280) = ( 0.6202714 0.1979288 0.1979288), wk = 0.0033898 k( 281) = ( 0.6277883 0.2102994 0.2102994), wk = 0.0033898 k( 282) = ( 0.6353053 0.2226699 0.2226699), wk = 0.0033898 k( 283) = ( 0.6428223 0.2350405 0.2350405), wk = 0.0033898 k( 284) = ( 0.6503392 0.2474110 0.2474110), wk = 0.0033898 k( 285) = ( 0.6578562 0.2597816 0.2597816), wk = 0.0033898 k( 286) = ( 0.6653731 0.2721521 0.2721521), wk = 0.0033898 k( 287) = ( 0.6728901 0.2845227 0.2845227), wk = 0.0033898 k( 288) = ( 0.6804071 0.2968932 0.2968932), wk = 0.0033898 k( 289) = ( 0.6879240 0.3092638 0.3092638), wk = 0.0033898 k( 290) = ( 0.6954410 0.3216343 0.3216343), wk = 0.0033898 k( 291) = ( 0.7029580 0.3340049 0.3340049), wk = 0.0033898 k( 292) = ( 0.7104749 0.3463754 0.3463754), wk = 0.0033898 k( 293) = ( 0.7179919 0.3587460 0.3587460), wk = 0.0033898 k( 294) = ( 0.7255088 0.3711165 0.3711165), wk = 0.0033898 k( 295) = ( 0.7330258 0.3834871 0.3834871), wk = 0.0033898 Dense grid: 53123 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 25561 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 136, 44) NL pseudopotentials 0.17 Mb ( 68, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1108) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 136, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.23 Mb ( 168, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./LiB11.save/charge-density.dat Starting wfc are 98 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 37.6 secs Computing kpt #: 2 total cpu time spent up to now is 38.5 secs Computing kpt #: 3 total cpu time spent up to now is 39.4 secs Computing kpt #: 4 total cpu time spent up to now is 40.4 secs Computing kpt #: 5 total cpu time spent up to now is 41.3 secs Computing kpt #: 6 total cpu time spent up to now is 42.2 secs Computing kpt #: 7 total cpu time spent up to now is 43.4 secs Computing kpt #: 8 total cpu time spent up to now is 44.4 secs Computing kpt #: 9 total cpu time spent up to now is 45.4 secs Computing kpt #: 10 total cpu time spent up to now is 46.3 secs Computing kpt #: 11 total cpu time spent up to now is 47.3 secs Computing kpt #: 12 total cpu time spent up to now is 48.4 secs Computing kpt #: 13 total cpu time spent up to now is 49.5 secs Computing kpt #: 14 total cpu time spent up to now is 50.9 secs Computing kpt #: 15 total cpu time spent up to now is 52.0 secs Computing kpt #: 16 total cpu time spent up to now is 53.1 secs Computing kpt #: 17 total cpu time spent up to now is 54.4 secs Computing kpt #: 18 total cpu time spent up to now is 55.6 secs Computing kpt #: 19 total cpu time spent up to now is 58.0 secs Computing kpt #: 20 total cpu time spent up to now is 59.4 secs Computing kpt #: 21 total cpu time spent up to now is 60.9 secs Computing kpt #: 22 total cpu time spent up to now is 62.5 secs Computing kpt #: 23 total cpu time spent up to now is 63.8 secs Computing kpt #: 24 total cpu time spent up to now is 66.7 secs Computing kpt #: 25 total cpu time spent up to now is 68.3 secs Computing kpt #: 26 total cpu time spent up to now is 69.7 secs Computing kpt #: 27 total cpu time spent up to now is 71.0 secs Computing kpt #: 28 total cpu time spent up to now is 72.6 secs Computing kpt #: 29 total cpu time spent up to now is 74.3 secs Computing kpt #: 30 total cpu time spent up to now is 76.0 secs Computing kpt #: 31 total cpu time spent up to now is 77.8 secs Computing kpt #: 32 total cpu time spent up to now is 79.6 secs Computing kpt #: 33 total cpu time spent up to now is 81.5 secs Computing kpt #: 34 total cpu time spent up to now is 83.1 secs Computing kpt #: 35 total cpu time spent up to now is 84.8 secs Computing kpt #: 36 total cpu time spent up to now is 86.3 secs Computing kpt #: 37 total cpu time spent up to now is 87.9 secs Computing kpt #: 38 total cpu time spent up to now is 89.8 secs Computing kpt #: 39 total cpu time spent up to now is 94.7 secs Computing kpt #: 40 total cpu time spent up to now is 96.6 secs Computing kpt #: 41 total cpu time spent up to now is 98.2 secs Computing kpt #: 42 total cpu time spent up to now is 100.4 secs Computing kpt #: 43 total cpu time spent up to now is 101.9 secs Computing kpt #: 44 total cpu time spent up to now is 104.4 secs Computing kpt #: 45 total cpu time spent up to now is 106.4 secs Computing kpt #: 46 total cpu time spent up to now is 108.2 secs Computing kpt #: 47 total cpu time spent up to now is 109.8 secs Computing kpt #: 48 total cpu time spent up to now is 111.5 secs Computing kpt #: 49 total cpu time spent up to now is 113.4 secs Computing kpt #: 50 total cpu time spent up to now is 115.4 secs Computing kpt #: 51 total cpu time spent up to now is 117.4 secs Computing kpt #: 52 total cpu time spent up to now is 119.4 secs Computing kpt #: 53 total cpu time spent up to now is 121.2 secs Computing kpt #: 54 total cpu time spent up to now is 123.2 secs Computing kpt #: 55 total cpu time spent up to now is 124.7 secs Computing kpt #: 56 total cpu time spent up to now is 126.1 secs Computing kpt #: 57 total cpu time spent up to now is 127.4 secs Computing kpt #: 58 total cpu time spent up to now is 128.8 secs Computing kpt #: 59 total cpu time spent up to now is 130.1 secs Computing kpt #: 60 total cpu time spent up to now is 131.6 secs Computing kpt #: 61 total cpu time spent up to now is 133.4 secs Computing kpt #: 62 total cpu time spent up to now is 134.7 secs Computing kpt #: 63 total cpu time spent up to now is 136.2 secs Computing kpt #: 64 total cpu time spent up to now is 137.7 secs Computing kpt #: 65 total cpu time spent up to now is 139.4 secs Computing kpt #: 66 total cpu time spent up to now is 140.7 secs Computing kpt #: 67 total cpu time spent up to now is 142.0 secs Computing kpt #: 68 total cpu time spent up to now is 143.5 secs Computing kpt #: 69 total cpu time spent up to now is 144.8 secs Computing kpt #: 70 total cpu time spent up to now is 146.2 secs Computing kpt #: 71 total cpu time spent up to now is 147.7 secs Computing kpt #: 72 total cpu time spent up to now is 149.0 secs Computing kpt #: 73 total cpu time spent up to now is 150.4 secs Computing kpt #: 74 total cpu time spent up to now is 151.7 secs Computing kpt #: 75 total cpu time spent up to now is 153.1 secs Computing kpt #: 76 total cpu time spent up to now is 154.6 secs Computing kpt #: 77 total cpu time spent up to now is 156.2 secs Computing kpt #: 78 total cpu time spent up to now is 158.8 secs Computing kpt #: 79 total cpu time spent up to now is 160.4 secs Computing kpt #: 80 total cpu time spent up to now is 162.1 secs Computing kpt #: 81 total cpu time spent up to now is 163.7 secs Computing kpt #: 82 total cpu time spent up to now is 165.3 secs Computing kpt #: 83 total cpu time spent up to now is 168.0 secs Computing kpt #: 84 total cpu time spent up to now is 170.1 secs Computing kpt #: 85 total cpu time spent up to now is 172.8 secs Computing kpt #: 86 total cpu time spent up to now is 174.9 secs Computing kpt #: 87 total cpu time spent up to now is 177.1 secs Computing kpt #: 88 total cpu time spent up to now is 179.1 secs Computing kpt #: 89 total cpu time spent up to now is 180.8 secs Computing kpt #: 90 total cpu time spent up to now is 182.5 secs Computing kpt #: 91 total cpu time spent up to now is 184.5 secs Computing kpt #: 92 total cpu time spent up to now is 186.5 secs Computing kpt #: 93 total cpu time spent up to now is 188.6 secs Computing kpt #: 94 total cpu time spent up to now is 190.6 secs Computing kpt #: 95 total cpu time spent up to now is 193.2 secs Computing kpt #: 96 total cpu time spent up to now is 195.4 secs Computing kpt #: 97 total cpu time spent up to now is 196.9 secs Computing kpt #: 98 total cpu time spent up to now is 198.4 secs Computing kpt #: 99 total cpu time spent up to now is 200.1 secs Computing kpt #: 100 total cpu time spent up to now is 201.7 secs Computing kpt #: 101 total cpu time spent up to now is 203.4 secs Computing kpt #: 102 total cpu time spent up to now is 205.0 secs Computing kpt #: 103 total cpu time spent up to now is 206.8 secs Computing kpt #: 104 total cpu time spent up to now is 208.2 secs Computing kpt #: 105 total cpu time spent up to now is 209.7 secs Computing kpt #: 106 total cpu time spent up to now is 211.0 secs Computing kpt #: 107 total cpu time spent up to now is 212.1 secs Computing kpt #: 108 total cpu time spent up to now is 213.2 secs Computing kpt #: 109 total cpu time spent up to now is 214.3 secs Computing kpt #: 110 total cpu time spent up to now is 215.5 secs Computing kpt #: 111 total cpu time spent up to now is 216.8 secs Computing kpt #: 112 total cpu time spent up to now is 218.2 secs Computing kpt #: 113 total cpu time spent up to now is 219.5 secs Computing kpt #: 114 total cpu time spent up to now is 220.6 secs Computing kpt #: 115 total cpu time spent up to now is 221.8 secs Computing kpt #: 116 total cpu time spent up to now is 222.9 secs Computing kpt #: 117 total cpu time spent up to now is 224.2 secs Computing kpt #: 118 total cpu time spent up to now is 225.3 secs Computing kpt #: 119 total cpu time spent up to now is 226.3 secs Computing kpt #: 120 total cpu time spent up to now is 227.3 secs Computing kpt #: 121 total cpu time spent up to now is 228.4 secs Computing kpt #: 122 total cpu time spent up to now is 229.4 secs Computing kpt #: 123 total cpu time spent up to now is 230.5 secs Computing kpt #: 124 total cpu time spent up to now is 231.4 secs Computing kpt #: 125 total cpu time spent up to now is 232.4 secs Computing kpt #: 126 total cpu time spent up to now is 233.4 secs Computing kpt #: 127 total cpu time spent up to now is 234.7 secs Computing kpt #: 128 total cpu time spent up to now is 235.9 secs Computing kpt #: 129 total cpu time spent up to now is 237.0 secs Computing kpt #: 130 total cpu time spent up to now is 238.0 secs Computing kpt #: 131 total cpu time spent up to now is 238.9 secs Computing kpt #: 132 total cpu time spent up to now is 239.9 secs Computing kpt #: 133 total cpu time spent up to now is 240.9 secs Computing kpt #: 134 total cpu time spent up to now is 241.9 secs Computing kpt #: 135 total cpu time spent up to now is 243.0 secs Computing kpt #: 136 total cpu time spent up to now is 244.0 secs Computing kpt #: 137 total cpu time spent up to now is 244.9 secs Computing kpt #: 138 total cpu time spent up to now is 245.9 secs Computing kpt #: 139 total cpu time spent up to now is 247.5 secs Computing kpt #: 140 total cpu time spent up to now is 248.5 secs Computing kpt #: 141 total cpu time spent up to now is 249.5 secs Computing kpt #: 142 total cpu time spent up to now is 250.4 secs Computing kpt #: 143 total cpu time spent up to now is 251.3 secs Computing kpt #: 144 total cpu time spent up to now is 252.3 secs Computing kpt #: 145 total cpu time spent up to now is 253.3 secs Computing kpt #: 146 total cpu time spent up to now is 254.2 secs Computing kpt #: 147 total cpu time spent up to now is 255.1 secs Computing kpt #: 148 total cpu time spent up to now is 256.1 secs Computing kpt #: 149 total cpu time spent up to now is 257.1 secs Computing kpt #: 150 total cpu time spent up to now is 258.0 secs Computing kpt #: 151 total cpu time spent up to now is 258.9 secs Computing kpt #: 152 total cpu time spent up to now is 260.0 secs Computing kpt #: 153 total cpu time spent up to now is 261.0 secs Computing kpt #: 154 total cpu time spent up to now is 262.5 secs Computing kpt #: 155 total cpu time spent up to now is 263.9 secs Computing kpt #: 156 total cpu time spent up to now is 265.1 secs Computing kpt #: 157 total cpu time spent up to now is 266.3 secs Computing kpt #: 158 total cpu time spent up to now is 267.3 secs Computing kpt #: 159 total cpu time spent up to now is 268.8 secs Computing kpt #: 160 total cpu time spent up to now is 270.1 secs Computing kpt #: 161 total cpu time spent up to now is 271.1 secs Computing kpt #: 162 total cpu time spent up to now is 272.4 secs Computing kpt #: 163 total cpu time spent up to now is 273.5 secs Computing kpt #: 164 total cpu time spent up to now is 275.2 secs Computing kpt #: 165 total cpu time spent up to now is 276.7 secs Computing kpt #: 166 total cpu time spent up to now is 278.2 secs Computing kpt #: 167 total cpu time spent up to now is 279.4 secs Computing kpt #: 168 total cpu time spent up to now is 280.7 secs Computing kpt #: 169 total cpu time spent up to now is 282.3 secs Computing kpt #: 170 total cpu time spent up to now is 283.7 secs Computing kpt #: 171 total cpu time spent up to now is 285.4 secs Computing kpt #: 172 total cpu time spent up to now is 286.8 secs Computing kpt #: 173 total cpu time spent up to now is 288.3 secs Computing kpt #: 174 total cpu time spent up to now is 289.6 secs Computing kpt #: 175 total cpu time spent up to now is 290.9 secs Computing kpt #: 176 total cpu time spent up to now is 292.2 secs Computing kpt #: 177 total cpu time spent up to now is 293.7 secs Computing kpt #: 178 total cpu time spent up to now is 295.4 secs Computing kpt #: 179 total cpu time spent up to now is 297.0 secs Computing kpt #: 180 total cpu time spent up to now is 298.5 secs Computing kpt #: 181 total cpu time spent up to now is 299.8 secs Computing kpt #: 182 total cpu time spent up to now is 301.2 secs Computing kpt #: 183 total cpu time spent up to now is 302.7 secs Computing kpt #: 184 total cpu time spent up to now is 304.0 secs Computing kpt #: 185 total cpu time spent up to now is 306.0 secs Computing kpt #: 186 total cpu time spent up to now is 307.4 secs Computing kpt #: 187 total cpu time spent up to now is 308.7 secs Computing kpt #: 188 total cpu time spent up to now is 310.1 secs Computing kpt #: 189 total cpu time spent up to now is 311.6 secs Computing kpt #: 190 total cpu time spent up to now is 313.2 secs Computing kpt #: 191 total cpu time spent up to now is 314.5 secs Computing kpt #: 192 total cpu time spent up to now is 316.0 secs Computing kpt #: 193 total cpu time spent up to now is 317.6 secs Computing kpt #: 194 total cpu time spent up to now is 319.3 secs Computing kpt #: 195 total cpu time spent up to now is 320.5 secs Computing kpt #: 196 total cpu time spent up to now is 321.8 secs Computing kpt #: 197 total cpu time spent up to now is 323.2 secs Computing kpt #: 198 total cpu time spent up to now is 324.4 secs Computing kpt #: 199 total cpu time spent up to now is 326.0 secs Computing kpt #: 200 total cpu time spent up to now is 327.3 secs Computing kpt #: 201 total cpu time spent up to now is 328.6 secs Computing kpt #: 202 total cpu time spent up to now is 329.8 secs Computing kpt #: 203 total cpu time spent up to now is 331.0 secs Computing kpt #: 204 total cpu time spent up to now is 332.2 secs Computing kpt #: 205 total cpu time spent up to now is 333.7 secs Computing kpt #: 206 total cpu time spent up to now is 336.0 secs Computing kpt #: 207 total cpu time spent up to now is 338.7 secs Computing kpt #: 208 total cpu time spent up to now is 339.9 secs Computing kpt #: 209 total cpu time spent up to now is 341.1 secs Computing kpt #: 210 total cpu time spent up to now is 342.6 secs Computing kpt #: 211 total cpu time spent up to now is 343.8 secs Computing kpt #: 212 total cpu time spent up to now is 345.1 secs Computing kpt #: 213 total cpu time spent up to now is 346.4 secs Computing kpt #: 214 total cpu time spent up to now is 348.1 secs Computing kpt #: 215 total cpu time spent up to now is 349.7 secs Computing kpt #: 216 total cpu time spent up to now is 351.6 secs Computing kpt #: 217 total cpu time spent up to now is 352.9 secs Computing kpt #: 218 total cpu time spent up to now is 354.2 secs Computing kpt #: 219 total cpu time spent up to now is 355.6 secs Computing kpt #: 220 total cpu time spent up to now is 357.5 secs Computing kpt #: 221 total cpu time spent up to now is 358.8 secs Computing kpt #: 222 total cpu time spent up to now is 360.1 secs Computing kpt #: 223 total cpu time spent up to now is 361.4 secs Computing kpt #: 224 total cpu time spent up to now is 364.0 secs Computing kpt #: 225 total cpu time spent up to now is 365.7 secs Computing kpt #: 226 total cpu time spent up to now is 367.6 secs Computing kpt #: 227 total cpu time spent up to now is 369.4 secs Computing kpt #: 228 total cpu time spent up to now is 370.9 secs Computing kpt #: 229 total cpu time spent up to now is 372.5 secs Computing kpt #: 230 total cpu time spent up to now is 373.7 secs Computing kpt #: 231 total cpu time spent up to now is 376.2 secs Computing kpt #: 232 total cpu time spent up to now is 377.4 secs Computing kpt #: 233 total cpu time spent up to now is 378.7 secs Computing kpt #: 234 total cpu time spent up to now is 379.9 secs Computing kpt #: 235 total cpu time spent up to now is 381.1 secs Computing kpt #: 236 total cpu time spent up to now is 382.3 secs Computing kpt #: 237 total cpu time spent up to now is 383.4 secs Computing kpt #: 238 total cpu time spent up to now is 384.6 secs Computing kpt #: 239 total cpu time spent up to now is 385.7 secs Computing kpt #: 240 total cpu time spent up to now is 387.1 secs Computing kpt #: 241 total cpu time spent up to now is 388.5 secs Computing kpt #: 242 total cpu time spent up to now is 389.8 secs Computing kpt #: 243 total cpu time spent up to now is 391.4 secs Computing kpt #: 244 total cpu time spent up to now is 393.4 secs Computing kpt #: 245 total cpu time spent up to now is 395.3 secs Computing kpt #: 246 total cpu time spent up to now is 396.5 secs Computing kpt #: 247 total cpu time spent up to now is 397.8 secs Computing kpt #: 248 total cpu time spent up to now is 399.1 secs Computing kpt #: 249 total cpu time spent up to now is 400.9 secs Computing kpt #: 250 total cpu time spent up to now is 403.0 secs Computing kpt #: 251 total cpu time spent up to now is 404.6 secs Computing kpt #: 252 total cpu time spent up to now is 406.1 secs Computing kpt #: 253 total cpu time spent up to now is 407.5 secs Computing kpt #: 254 total cpu time spent up to now is 409.0 secs Computing kpt #: 255 total cpu time spent up to now is 411.0 secs Computing kpt #: 256 total cpu time spent up to now is 412.9 secs Computing kpt #: 257 total cpu time spent up to now is 415.1 secs Computing kpt #: 258 total cpu time spent up to now is 416.6 secs Computing kpt #: 259 total cpu time spent up to now is 418.0 secs Computing kpt #: 260 total cpu time spent up to now is 419.5 secs Computing kpt #: 261 total cpu time spent up to now is 421.1 secs Computing kpt #: 262 total cpu time spent up to now is 422.6 secs Computing kpt #: 263 total cpu time spent up to now is 423.7 secs Computing kpt #: 264 total cpu time spent up to now is 425.0 secs Computing kpt #: 265 total cpu time spent up to now is 426.6 secs Computing kpt #: 266 total cpu time spent up to now is 428.2 secs Computing kpt #: 267 total cpu time spent up to now is 429.8 secs Computing kpt #: 268 total cpu time spent up to now is 431.6 secs Computing kpt #: 269 total cpu time spent up to now is 433.5 secs Computing kpt #: 270 total cpu time spent up to now is 435.0 secs Computing kpt #: 271 total cpu time spent up to now is 436.7 secs Computing kpt #: 272 total cpu time spent up to now is 438.2 secs Computing kpt #: 273 total cpu time spent up to now is 439.7 secs Computing kpt #: 274 total cpu time spent up to now is 441.5 secs Computing kpt #: 275 total cpu time spent up to now is 443.2 secs Computing kpt #: 276 total cpu time spent up to now is 445.0 secs Computing kpt #: 277 total cpu time spent up to now is 446.9 secs Computing kpt #: 278 total cpu time spent up to now is 448.9 secs Computing kpt #: 279 total cpu time spent up to now is 451.1 secs Computing kpt #: 280 total cpu time spent up to now is 452.7 secs Computing kpt #: 281 total cpu time spent up to now is 454.1 secs Computing kpt #: 282 total cpu time spent up to now is 455.6 secs Computing kpt #: 283 total cpu time spent up to now is 456.8 secs Computing kpt #: 284 total cpu time spent up to now is 458.1 secs Computing kpt #: 285 total cpu time spent up to now is 459.4 secs Computing kpt #: 286 total cpu time spent up to now is 460.7 secs Computing kpt #: 287 total cpu time spent up to now is 461.9 secs Computing kpt #: 288 total cpu time spent up to now is 463.0 secs Computing kpt #: 289 total cpu time spent up to now is 464.1 secs Computing kpt #: 290 total cpu time spent up to now is 465.3 secs Computing kpt #: 291 total cpu time spent up to now is 466.5 secs Computing kpt #: 292 total cpu time spent up to now is 467.9 secs Computing kpt #: 293 total cpu time spent up to now is 469.5 secs Computing kpt #: 294 total cpu time spent up to now is 470.6 secs Computing kpt #: 295 total cpu time spent up to now is 472.0 secs ethr = 2.78E-11, avg # of iterations = 30.0 total cpu time spent up to now is 472.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6652 -6.6652 -3.4354 -3.4354 -0.2703 -0.2703 0.6969 0.6969 0.6975 0.6975 2.3932 2.3932 2.3933 2.3933 2.6725 2.6725 3.3886 3.3886 3.8665 3.8665 3.8670 3.8670 4.3572 4.3572 4.6110 4.6110 4.6114 4.6114 10.3936 10.3936 11.4897 11.4897 11.4904 11.4904 12.7784 12.7784 13.5852 13.5852 14.1701 14.1701 14.1713 14.1713 k = 0.0125-0.0061-0.0044 ( 3187 PWs) bands (ev): -36.1103 -36.1103 -6.6644 -6.6644 -3.4366 -3.4366 -0.2723 -0.2723 0.6954 0.6955 0.6967 0.6967 2.3942 2.3942 2.3965 2.3965 2.6692 2.6693 3.3834 3.3834 3.8582 3.8582 3.8708 3.8708 4.3607 4.3607 4.6190 4.6191 4.6223 4.6223 10.3933 10.3933 11.4839 11.4841 11.4849 11.4850 12.7736 12.7736 13.5765 13.5768 14.1779 14.1779 14.1791 14.1792 k = 0.0250-0.0121-0.0089 ( 3185 PWs) bands (ev): -36.1103 -36.1103 -6.6620 -6.6620 -3.4404 -3.4404 -0.2783 -0.2783 0.6904 0.6905 0.6949 0.6949 2.3970 2.3970 2.4056 2.4056 2.6601 2.6602 3.3679 3.3680 3.8342 3.8342 3.8829 3.8830 4.3712 4.3712 4.6421 4.6422 4.6540 4.6540 10.3925 10.3925 11.4663 11.4664 11.4692 11.4696 12.7598 12.7598 13.5519 13.5524 14.2003 14.2003 14.2018 14.2020 k = 0.0375-0.0182-0.0133 ( 3188 PWs) bands (ev): -36.1103 -36.1103 -6.6580 -6.6580 -3.4466 -3.4466 -0.2881 -0.2881 0.6824 0.6825 0.6920 0.6920 2.4013 2.4014 2.4181 2.4182 2.6479 2.6480 3.3430 3.3431 3.7985 3.7985 3.9030 3.9031 4.3889 4.3889 4.6789 4.6790 4.7027 4.7027 10.3908 10.3909 11.4365 11.4367 11.4440 11.4445 12.7390 12.7391 13.5140 13.5147 14.2353 14.2354 14.2366 14.2368 k = 0.0500-0.0243-0.0177 ( 3192 PWs) bands (ev): -36.1103 -36.1103 -6.6524 -6.6524 -3.4553 -3.4553 -0.3018 -0.3017 0.6718 0.6719 0.6881 0.6881 2.4069 2.4069 2.4293 2.4295 2.6377 2.6379 3.3100 3.3101 3.7555 3.7555 3.9304 3.9306 4.4137 4.4138 4.7276 4.7277 4.7642 4.7642 10.3880 10.3881 11.3945 11.3947 11.4100 11.4108 12.7139 12.7141 13.4659 13.4667 14.2796 14.2796 14.2813 14.2814 k = 0.0625-0.0303-0.0222 ( 3194 PWs) bands (ev): -36.1103 -36.1103 -6.6453 -6.6453 -3.4666 -3.4666 -0.3189 -0.3189 0.6592 0.6593 0.6832 0.6832 2.4131 2.4131 2.4316 2.4319 2.6373 2.6376 3.2707 3.2708 3.7091 3.7092 3.9644 3.9646 4.4459 4.4459 4.7860 4.7862 4.8352 4.8352 10.3835 10.3837 11.3401 11.3403 11.3686 11.3695 12.6874 12.6876 13.4101 13.4110 14.3288 14.3289 14.3347 14.3347 k = 0.0750-0.0364-0.0266 ( 3200 PWs) bands (ev): -36.1103 -36.1103 -6.6365 -6.6365 -3.4803 -3.4803 -0.3394 -0.3393 0.6451 0.6453 0.6775 0.6775 2.4188 2.4190 2.4192 2.4193 2.6529 2.6531 3.2273 3.2274 3.6625 3.6625 4.0038 4.0040 4.4853 4.4853 4.8524 4.8526 4.9129 4.9130 10.3767 10.3769 11.2736 11.2738 11.3212 11.3222 12.6619 12.6620 13.3485 13.3495 14.3813 14.3814 14.3936 14.3936 k = 0.0875-0.0424-0.0310 ( 3203 PWs) bands (ev): -36.1102 -36.1102 -6.6262 -6.6262 -3.4965 -3.4965 -0.3628 -0.3628 0.6302 0.6303 0.6710 0.6710 2.3914 2.3916 2.4244 2.4245 2.6829 2.6830 3.1824 3.1825 3.6180 3.6181 4.0475 4.0477 4.5318 4.5318 4.9251 4.9253 4.9957 4.9957 10.3666 10.3668 11.1953 11.1956 11.2694 11.2706 12.6391 12.6393 13.2827 13.2837 14.4353 14.4355 14.4561 14.4561 k = 0.1000-0.0485-0.0354 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -6.6143 -6.6143 -3.5152 -3.5152 -0.3889 -0.3889 0.6149 0.6150 0.6640 0.6640 2.3542 2.3544 2.4277 2.4278 2.7204 2.7205 3.1398 3.1398 3.5779 3.5780 4.0945 4.0948 4.5852 4.5852 5.0029 5.0031 5.0821 5.0822 10.3522 10.3525 11.1062 11.1064 11.2150 11.2163 12.6204 12.6206 13.2140 13.2149 14.4893 14.4895 14.5203 14.5203 k = 0.1125-0.0546-0.0399 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -6.6009 -6.6009 -3.5363 -3.5363 -0.4172 -0.4172 0.5995 0.5997 0.6566 0.6566 2.3110 2.3112 2.4279 2.4280 2.7567 2.7567 3.1051 3.1051 3.5439 3.5440 4.1443 4.1446 4.6450 4.6450 5.0847 5.0849 5.1712 5.1713 10.3324 10.3326 11.0071 11.0074 11.1597 11.1611 12.6063 12.6065 13.1435 13.1444 14.5419 14.5423 14.5851 14.5851 k = 0.1250-0.0606-0.0443 ( 3197 PWs) bands (ev): -36.1102 -36.1102 -6.5860 -6.5860 -3.5599 -3.5599 -0.4474 -0.4473 0.5845 0.5847 0.6488 0.6488 2.2643 2.2644 2.4240 2.4241 2.7805 2.7806 3.0881 3.0881 3.5175 3.5176 4.1963 4.1967 4.7108 4.7108 5.1696 5.1698 5.2623 5.2624 10.3059 10.3062 10.8994 10.8997 11.1051 11.1065 12.5970 12.5972 13.0725 13.0734 14.5920 14.5925 14.6495 14.6495 k = 0.1375-0.0667-0.0487 ( 3203 PWs) bands (ev): -36.1102 -36.1102 -6.5695 -6.5695 -3.5858 -3.5858 -0.4789 -0.4789 0.5701 0.5703 0.6409 0.6409 2.2156 2.2157 2.4151 2.4152 2.7808 2.7809 3.0988 3.0989 3.5000 3.5001 4.2503 4.2507 4.7819 4.7820 5.2568 5.2570 5.3548 5.3549 10.2718 10.2721 10.7842 10.7845 11.0524 11.0538 12.5924 12.5925 13.0024 13.0032 14.6385 14.6391 14.7127 14.7128 k = 0.1500-0.0728-0.0532 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -6.5516 -6.5516 -3.6142 -3.6141 -0.5115 -0.5115 0.5564 0.5565 0.6330 0.6331 2.1658 2.1659 2.4005 2.4007 2.7568 2.7570 3.1374 3.1375 3.4922 3.4923 4.3062 4.3066 4.8578 4.8579 5.3458 5.3460 5.4482 5.4482 10.2296 10.2298 10.6628 10.6632 11.0022 11.0036 12.5921 12.5923 12.9344 12.9352 14.6802 14.6809 14.7744 14.7745 k = 0.1625-0.0788-0.0576 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -6.5323 -6.5323 -3.6448 -3.6448 -0.5446 -0.5446 0.5435 0.5437 0.6253 0.6253 2.1157 2.1157 2.3800 2.3801 2.7173 2.7175 3.1948 3.1949 3.4944 3.4945 4.3638 4.3643 4.9378 4.9379 5.4360 5.4362 5.5420 5.5421 10.1790 10.1792 10.5364 10.5367 10.9546 10.9559 12.5958 12.5960 12.8701 12.8708 14.7163 14.7170 14.8342 14.8344 k = 0.1750-0.0849-0.0620 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -6.5115 -6.5115 -3.6776 -3.6776 -0.5779 -0.5779 0.5314 0.5316 0.6178 0.6178 2.0656 2.0657 2.3536 2.3537 2.6698 2.6700 3.2630 3.2631 3.5067 3.5068 4.4232 4.4237 5.0214 5.0215 5.5269 5.5271 5.6360 5.6361 10.1206 10.1207 10.4060 10.4063 10.9086 10.9098 12.6032 12.6034 12.8110 12.8116 14.7457 14.7465 14.8920 14.8921 k = 0.1875-0.0909-0.0665 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -6.4893 -6.4893 -3.7126 -3.7126 -0.6111 -0.6111 0.5203 0.5205 0.6106 0.6106 2.0161 2.0161 2.3218 2.3220 2.6187 2.6189 3.3375 3.3377 3.5284 3.5285 4.4843 4.4848 5.1078 5.1080 5.6181 5.6182 5.7297 5.7298 10.0555 10.0556 10.2725 10.2728 10.8630 10.8641 12.6139 12.6140 12.7585 12.7591 14.7677 14.7685 14.9476 14.9477 k = 0.2000-0.0970-0.0709 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -6.4658 -6.4658 -3.7497 -3.7497 -0.6438 -0.6438 0.5100 0.5102 0.6039 0.6039 1.9673 1.9673 2.2855 2.2856 2.5661 2.5663 3.4160 3.4161 3.5589 3.5590 4.5468 4.5474 5.1967 5.1969 5.7090 5.7092 5.8228 5.8229 9.9849 9.9850 10.1368 10.1371 10.8160 10.8170 12.6275 12.6276 12.7142 12.7147 14.7817 14.7826 15.0010 15.0011 k = 0.2125-0.1031-0.0753 ( 3202 PWs) bands (ev): -36.1102 -36.1102 -6.4410 -6.4410 -3.7886 -3.7886 -0.6758 -0.6758 0.5006 0.5008 0.5977 0.5977 1.9195 1.9195 2.2454 2.2455 2.5132 2.5134 3.4969 3.4971 3.5972 3.5973 4.6108 4.6114 5.2875 5.2877 5.7993 5.7994 5.9149 5.9150 9.9103 9.9104 9.9996 10.0000 10.7660 10.7669 12.6437 12.6438 12.6793 12.6798 14.7874 14.7883 15.0521 15.0523 k = 0.2250-0.1091-0.0797 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -6.4149 -6.4149 -3.8294 -3.8294 -0.7069 -0.7068 0.4921 0.4923 0.5922 0.5922 1.8729 1.8729 2.2024 2.2026 2.4608 2.4610 3.5796 3.5798 3.6425 3.6426 4.6760 4.6766 5.3797 5.3799 5.8885 5.8886 6.0058 6.0059 9.8331 9.8333 9.8618 9.8621 10.7117 10.7125 12.6548 12.6551 12.6623 12.6624 14.7845 14.7855 15.1010 15.1012 k = 0.2375-0.1152-0.0842 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -6.3877 -6.3877 -3.8718 -3.8718 -0.7367 -0.7367 0.4843 0.4845 0.5873 0.5873 1.8276 1.8276 2.1574 2.1575 2.4092 2.4095 3.6633 3.6635 3.6938 3.6939 4.7420 4.7427 5.4729 5.4731 5.9762 5.9763 6.0950 6.0952 9.7239 9.7242 9.7547 9.7549 10.6519 10.6525 12.6413 12.6415 12.6829 12.6830 14.7735 14.7744 15.1476 15.1478 k = 0.2500-0.1213-0.0886 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -6.3593 -6.3593 -3.9157 -3.9157 -0.7653 -0.7653 0.4773 0.4775 0.5832 0.5832 1.7838 1.7838 2.1109 2.1110 2.3590 2.3592 3.7477 3.7478 3.7504 3.7504 4.8087 4.8094 5.5667 5.5669 6.0619 6.0620 6.1822 6.1824 9.5865 9.5868 9.6763 9.6765 10.5861 10.5866 12.6390 12.6392 12.7054 12.7055 14.7547 14.7556 15.1920 15.1922 k = 0.2625-0.1273-0.0930 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -6.3299 -6.3299 -3.9609 -3.9609 -0.7925 -0.7925 0.4710 0.4712 0.5798 0.5798 1.7416 1.7416 2.0637 2.0638 2.3102 2.3104 3.8113 3.8114 3.8323 3.8325 4.8756 4.8763 5.6606 5.6609 6.1453 6.1453 6.2670 6.2672 9.4503 9.4506 9.5989 9.5992 10.5142 10.5146 12.6478 12.6478 12.7296 12.7296 14.7289 14.7298 15.2339 15.2341 k = 0.2750-0.1334-0.0975 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -6.2995 -6.2995 -4.0072 -4.0072 -0.8182 -0.8182 0.4654 0.4656 0.5772 0.5772 1.7011 1.7011 2.0163 2.0164 2.2631 2.2633 3.8762 3.8763 3.9171 3.9172 4.9423 4.9429 5.7542 5.7546 6.2257 6.2258 6.3489 6.3491 9.3158 9.3161 9.5237 9.5240 10.4365 10.4368 12.6671 12.6672 12.7552 12.7552 14.6972 14.6980 15.2733 15.2736 k = 0.2875-0.1395-0.1019 ( 3194 PWs) bands (ev): -36.1102 -36.1102 -6.2682 -6.2682 -4.0544 -4.0544 -0.8423 -0.8423 0.4605 0.4607 0.5754 0.5754 1.6624 1.6624 1.9692 1.9693 2.2179 2.2181 3.9443 3.9443 4.0017 4.0018 5.0081 5.0088 5.8472 5.8476 6.3030 6.3030 6.4275 6.4277 9.1837 9.1840 9.4514 9.4517 10.3536 10.3538 12.6962 12.6963 12.7820 12.7820 14.6606 14.6614 15.3100 15.3103 k = 0.3000-0.1455-0.1063 ( 3190 PWs) bands (ev): -36.1102 -36.1102 -6.2363 -6.2363 -4.1022 -4.1022 -0.8649 -0.8649 0.4561 0.4563 0.5744 0.5745 1.6256 1.6256 1.9227 1.9228 2.1746 2.1748 4.0150 4.0151 4.0859 4.0860 5.0727 5.0734 5.9391 5.9395 6.3766 6.3766 6.5022 6.5024 9.0546 9.0549 9.3828 9.3832 10.2662 10.2664 12.7341 12.7343 12.8097 12.8097 14.6203 14.6211 15.3436 15.3440 k = 0.3125-0.1516-0.1108 ( 3192 PWs) bands (ev): -36.1102 -36.1102 -6.2037 -6.2037 -4.1504 -4.1504 -0.8858 -0.8858 0.4523 0.4525 0.5742 0.5742 1.5907 1.5907 1.8772 1.8773 2.1334 2.1336 4.0879 4.0879 4.1696 4.1697 5.1353 5.1360 6.0294 6.0299 6.4462 6.4462 6.5725 6.5727 8.9292 8.9295 9.3188 9.3191 10.1754 10.1755 12.7799 12.7802 12.8383 12.8383 14.5776 14.5784 15.3739 15.3742 k = 0.3250-0.1576-0.1152 ( 3188 PWs) bands (ev): -36.1102 -36.1102 -6.1707 -6.1707 -4.1987 -4.1987 -0.9052 -0.9052 0.4490 0.4492 0.5748 0.5748 1.5578 1.5578 1.8330 1.8331 2.0943 2.0945 4.1623 4.1623 4.2525 4.2526 5.1952 5.1959 6.1177 6.1181 6.5117 6.5118 6.6378 6.6380 8.8083 8.8086 9.2599 9.2602 10.0820 10.0821 12.8323 12.8327 12.8673 12.8673 14.5336 14.5343 15.4003 15.4007 k = 0.3375-0.1637-0.1196 ( 3191 PWs) bands (ev): -36.1102 -36.1102 -6.1374 -6.1374 -4.2468 -4.2468 -0.9230 -0.9229 0.4462 0.4464 0.5760 0.5760 1.5270 1.5270 1.7904 1.7904 2.0575 2.0577 4.2378 4.2378 4.3345 4.3346 5.2517 5.2524 6.2032 6.2037 6.5730 6.5731 6.6973 6.6976 8.6927 8.6930 9.2066 9.2069 9.9870 9.9871 12.8902 12.8906 12.8967 12.8967 14.4893 14.4900 15.4223 15.4227 k = 0.3500-0.1698-0.1241 ( 3191 PWs) bands (ev): -36.1102 -36.1102 -6.1041 -6.1041 -4.2943 -4.2943 -0.9392 -0.9392 0.4438 0.4439 0.5779 0.5779 1.4982 1.4983 1.7496 1.7497 2.0231 2.0233 4.3137 4.3137 4.4154 4.4155 5.3041 5.3048 6.2854 6.2860 6.6302 6.6303 6.7505 6.7507 8.5833 8.5837 9.1593 9.1596 9.8915 9.8916 12.9260 12.9260 12.9525 12.9529 14.4457 14.4464 15.4393 15.4397 k = 0.3625-0.1758-0.1285 ( 3193 PWs) bands (ev): -36.1102 -36.1102 -6.0709 -6.0709 -4.3410 -4.3410 -0.9539 -0.9539 0.4418 0.4419 0.5803 0.5804 1.4716 1.4717 1.7109 1.7110 1.9911 1.9913 4.3894 4.3894 4.4948 4.4949 5.3515 5.3522 6.3635 6.3641 6.6836 6.6837 6.7965 6.7968 8.4813 8.4816 9.1182 9.1185 9.7965 9.7965 12.9550 12.9551 13.0176 13.0181 14.4038 14.4045 15.3577 15.3578 k = 0.3750-0.1819-0.1329 ( 3186 PWs) bands (ev): -36.1102 -36.1102 -6.0383 -6.0383 -4.3864 -4.3864 -0.9671 -0.9671 0.4401 0.4403 0.5832 0.5833 1.4473 1.4473 1.6745 1.6746 1.9616 1.9617 4.4643 4.4643 4.5726 4.5727 5.3933 5.3939 6.4366 6.4372 6.7337 6.7339 6.8347 6.8350 8.3875 8.3879 9.0834 9.0836 9.7030 9.7030 12.9835 12.9835 13.0844 13.0849 14.3644 14.3650 15.2603 15.2603 k = 0.3875-0.1880-0.1373 ( 3185 PWs) bands (ev): -36.1102 -36.1102 -6.0065 -6.0065 -4.4300 -4.4300 -0.9789 -0.9789 0.4388 0.4389 0.5865 0.5865 1.4251 1.4251 1.6407 1.6407 1.9347 1.9348 4.5374 4.5374 4.6482 4.6483 5.4287 5.4293 6.5034 6.5041 6.7813 6.7815 6.8646 6.8648 8.3032 8.3035 9.0546 9.0548 9.6120 9.6121 13.0110 13.0110 13.1514 13.1520 14.3280 14.3286 15.1698 15.1698 k = 0.4000-0.1940-0.1418 ( 3185 PWs) bands (ev): -36.1102 -36.1102 -5.9759 -5.9759 -4.4715 -4.4715 -0.9894 -0.9893 0.4377 0.4378 0.5900 0.5900 1.4052 1.4052 1.6096 1.6096 1.9104 1.9105 4.6080 4.6080 4.7212 4.7213 5.4572 5.4578 6.5631 6.5637 6.8271 6.8273 6.8857 6.8860 8.2291 8.2294 9.0316 9.0318 9.5248 9.5248 13.0372 13.0372 13.2171 13.2177 14.2951 14.2957 15.0875 15.0876 k = 0.4125-0.2001-0.1462 ( 3183 PWs) bands (ev): -36.1102 -36.1102 -5.9469 -5.9469 -4.5102 -4.5102 -0.9984 -0.9984 0.4368 0.4369 0.5936 0.5936 1.3876 1.3876 1.5815 1.5815 1.8888 1.8889 4.6750 4.6750 4.7911 4.7912 5.4786 5.4791 6.6147 6.6153 6.8715 6.8717 6.8983 6.8985 8.1658 8.1661 9.0140 9.0141 9.4424 9.4424 13.0616 13.0617 13.2799 13.2804 14.2660 14.2665 15.0146 15.0146 k = 0.4250-0.2061-0.1506 ( 3185 PWs) bands (ev): -36.1102 -36.1102 -5.9202 -5.9202 -4.5456 -4.5456 -1.0062 -1.0062 0.4361 0.4362 0.5972 0.5972 1.3723 1.3723 1.5565 1.5566 1.8699 1.8700 4.7372 4.7372 4.8570 4.8571 5.4929 5.4934 6.6578 6.6583 6.9030 6.9032 6.9145 6.9146 8.1136 8.1139 9.0011 9.0012 9.3662 9.3662 13.0840 13.0840 13.3382 13.3387 14.2407 14.2412 14.9519 14.9520 k = 0.4375-0.2122-0.1551 ( 3183 PWs) bands (ev): -36.1102 -36.1102 -5.8961 -5.8961 -4.5770 -4.5770 -1.0127 -1.0127 0.4356 0.4357 0.6005 0.6005 1.3593 1.3593 1.5350 1.5350 1.8539 1.8540 4.7933 4.7933 4.9180 4.9181 5.5004 5.5009 6.6926 6.6931 6.9013 6.9015 6.9550 6.9551 8.0722 8.0724 8.9924 8.9924 9.2974 9.2974 13.1037 13.1038 13.3905 13.3910 14.2191 14.2196 14.9002 14.9002 k = 0.4500-0.2183-0.1595 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8753 -5.8753 -4.6040 -4.6040 -1.0180 -1.0180 0.4353 0.4353 0.6035 0.6035 1.3487 1.3487 1.5171 1.5171 1.8407 1.8408 4.8420 4.8420 4.9727 4.9728 5.5022 5.5025 6.7198 6.7201 6.8951 6.8953 6.9917 6.9918 8.0406 8.0408 8.9871 8.9871 9.2376 9.2376 13.1206 13.1206 13.4353 13.4357 14.2012 14.2016 14.8596 14.8596 k = 0.4625-0.2243-0.1639 ( 3185 PWs) bands (ev): -36.1102 -36.1102 -5.8584 -5.8584 -4.6257 -4.6257 -1.0220 -1.0220 0.4350 0.4350 0.6060 0.6060 1.3404 1.3404 1.5030 1.5030 1.8304 1.8305 4.8818 4.8818 5.0194 5.0195 5.4996 5.4999 6.7400 6.7402 6.8868 6.8869 7.0228 7.0228 8.0178 8.0179 8.9847 8.9847 9.1882 9.1882 13.1342 13.1342 13.4715 13.4718 14.1868 14.1871 14.8298 14.8298 k = 0.4750-0.2304-0.1684 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8458 -5.8458 -4.6417 -4.6417 -1.0249 -1.0249 0.4348 0.4349 0.6079 0.6079 1.3345 1.3345 1.4927 1.4928 1.8231 1.8231 4.9114 4.9114 5.0557 5.0558 5.4949 5.4951 6.7539 6.7541 6.8788 6.8789 7.0464 7.0465 8.0026 8.0027 8.9843 8.9844 9.1508 9.1508 13.1441 13.1441 13.4981 13.4983 14.1762 14.1764 14.8099 14.8099 k = 0.4875-0.2365-0.1728 ( 3176 PWs) bands (ev): -36.1102 -36.1102 -5.8381 -5.8381 -4.6515 -4.6515 -1.0267 -1.0267 0.4347 0.4347 0.6091 0.6091 1.3309 1.3309 1.4866 1.4866 1.8186 1.8187 4.9297 4.9297 5.0791 5.0791 5.4905 5.4906 6.7621 6.7622 6.8730 6.8731 7.0613 7.0613 7.9939 7.9940 8.9850 8.9850 9.1271 9.1271 13.1502 13.1502 13.5143 13.5144 14.1696 14.1698 14.7986 14.7986 k = 0.5000-0.2425-0.1772 ( 3172 PWs) bands (ev): -36.1102 -36.1102 -5.8355 -5.8355 -4.6548 -4.6548 -1.0272 -1.0272 0.4347 0.4347 0.6095 0.6095 1.3297 1.3297 1.4845 1.4845 1.8172 1.8172 4.9358 4.9358 5.0872 5.0872 5.4888 5.4888 6.7649 6.7649 6.8710 6.8710 7.0663 7.0663 7.9911 7.9911 8.9854 8.9854 9.1189 9.1189 13.1522 13.1522 13.5198 13.5198 14.1675 14.1675 14.7950 14.7950 k = 0.5000-0.2425-0.1772 ( 3172 PWs) bands (ev): -36.1102 -36.1102 -5.8355 -5.8355 -4.6548 -4.6548 -1.0272 -1.0272 0.4347 0.4347 0.6095 0.6095 1.3297 1.3297 1.4845 1.4845 1.8172 1.8172 4.9358 4.9358 5.0872 5.0872 5.4888 5.4888 6.7649 6.7649 6.8710 6.8710 7.0663 7.0663 7.9911 7.9911 8.9854 8.9854 9.1189 9.1189 13.1522 13.1522 13.5198 13.5198 14.1675 14.1675 14.7950 14.7950 k = 0.5000-0.2338-0.1892 ( 3172 PWs) bands (ev): -36.1102 -36.1102 -5.8350 -5.8350 -4.6542 -4.6542 -1.0324 -1.0323 0.4074 0.4075 0.6375 0.6376 1.3301 1.3301 1.4743 1.4744 1.8352 1.8353 4.8985 4.8986 5.1235 5.1236 5.4875 5.4875 6.7629 6.7629 6.8720 6.8720 7.0668 7.0668 7.9885 7.9886 8.9896 8.9897 9.1197 9.1197 13.1352 13.1354 13.5297 13.5301 14.1699 14.1700 14.7948 14.7948 k = 0.5000-0.2251-0.2011 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8336 -5.8336 -4.6524 -4.6524 -1.0476 -1.0476 0.3509 0.3509 0.6957 0.6959 1.3309 1.3309 1.4508 1.4510 1.8831 1.8833 4.8274 4.8275 5.1915 5.1916 5.4840 5.4841 6.7572 6.7573 6.8748 6.8749 7.0682 7.0683 7.9809 7.9811 9.0020 9.0022 9.1219 9.1219 13.0891 13.0894 13.5550 13.5556 14.1771 14.1772 14.7942 14.7942 k = 0.5000-0.2163-0.2130 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8313 -5.8313 -4.6494 -4.6494 -1.0724 -1.0724 0.2867 0.2868 0.7604 0.7606 1.3312 1.3313 1.4271 1.4272 1.9503 1.9506 4.7488 4.7489 5.2626 5.2627 5.4806 5.4807 6.7482 6.7482 6.8788 6.8789 7.0706 7.0707 7.9691 7.9693 9.0221 9.0224 9.1257 9.1257 13.0228 13.0231 13.5869 13.5877 14.1886 14.1888 14.7938 14.7938 k = 0.5000-0.2076-0.2250 ( 3188 PWs) bands (ev): -36.1102 -36.1102 -5.8280 -5.8280 -4.6452 -4.6452 -1.1062 -1.1061 0.2210 0.2211 0.8220 0.8222 1.3290 1.3292 1.4150 1.4151 2.0298 2.0301 4.6685 4.6685 5.3253 5.3255 5.4834 5.4836 6.7361 6.7361 6.8831 6.8832 7.0741 7.0741 7.9537 7.9541 9.0491 9.0496 9.1312 9.1312 12.9429 12.9432 13.6190 13.6199 14.2037 14.2039 14.7944 14.7944 k = 0.5000-0.1989-0.2369 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8238 -5.8238 -4.6398 -4.6398 -1.1479 -1.1478 0.1553 0.1554 0.8739 0.8741 1.3243 1.3245 1.4225 1.4226 2.1174 2.1177 4.5881 4.5882 5.3631 5.3634 5.5073 5.5076 6.7212 6.7213 6.8869 6.8870 7.0785 7.0786 7.9361 7.9365 9.0817 9.0822 9.1390 9.1391 12.8532 12.8535 13.6475 13.6486 14.2214 14.2217 14.7973 14.7973 k = 0.5000-0.1902-0.2489 ( 3180 PWs) bands (ev): -36.1102 -36.1102 -5.8187 -5.8187 -4.6333 -4.6333 -1.1965 -1.1965 0.0901 0.0902 0.9110 0.9113 1.3208 1.3210 1.4516 1.4517 2.2111 2.2114 4.5085 4.5086 5.3690 5.3694 5.5591 5.5593 6.7036 6.7037 6.8892 6.8894 7.0840 7.0841 7.9173 7.9178 9.1159 9.1163 9.1523 9.1524 12.7562 12.7564 13.6701 13.6712 14.2406 14.2409 14.8039 14.8040 k = 0.5000-0.1814-0.2608 ( 3192 PWs) bands (ev): -36.1102 -36.1102 -5.8128 -5.8128 -4.6256 -4.6256 -1.2511 -1.2510 0.0254 0.0255 0.9316 0.9318 1.3205 1.3207 1.5018 1.5019 2.3093 2.3096 4.4302 4.4303 5.3574 5.3577 5.6239 5.6241 6.6835 6.6836 6.8894 6.8895 7.0905 7.0906 7.8986 7.8991 9.1400 9.1401 9.1819 9.1824 12.6535 12.6537 13.6852 13.6864 14.2601 14.2604 14.8161 14.8162 k = 0.5000-0.1727-0.2728 ( 3192 PWs) bands (ev): -36.1102 -36.1102 -5.8060 -5.8060 -4.6169 -4.6169 -1.3104 -1.3103 -0.0388 -0.0387 0.9383 0.9386 1.3228 1.3229 1.5710 1.5710 2.4112 2.4116 4.3537 4.3538 5.3383 5.3386 5.6914 5.6916 6.6609 6.6611 6.8866 6.8868 7.0982 7.0983 7.8811 7.8816 9.1536 9.1536 9.2274 9.2281 12.5465 12.5465 13.6917 13.6930 14.2790 14.2793 14.8353 14.8353 k = 0.5000-0.1640-0.2847 ( 3194 PWs) bands (ev): -36.1102 -36.1102 -5.7985 -5.7985 -4.6072 -4.6072 -1.3734 -1.3733 -0.1024 -0.1024 0.9360 0.9363 1.3262 1.3263 1.6551 1.6551 2.5161 2.5164 4.2794 4.2794 5.3158 5.3161 5.7572 5.7573 6.6359 6.6361 6.8806 6.8807 7.1069 7.1070 7.8658 7.8662 9.1651 9.1652 9.2797 9.2804 12.4361 12.4362 13.6888 13.6902 14.2965 14.2968 14.8621 14.8622 k = 0.5000-0.1553-0.2966 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -5.7901 -5.7901 -4.5965 -4.5964 -1.4393 -1.4392 -0.1655 -0.1655 0.9287 0.9290 1.3299 1.3300 1.7500 1.7500 2.6232 2.6236 4.2076 4.2076 5.2917 5.2920 5.8190 5.8190 6.6088 6.6091 6.8710 6.8712 7.1167 7.1169 7.8534 7.8538 9.1766 9.1767 9.3360 9.3368 12.3235 12.3237 13.6765 13.6779 14.3121 14.3122 14.8887 14.8892 k = 0.5000-0.1465-0.3086 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -5.7811 -5.7811 -4.5848 -4.5848 -1.5072 -1.5071 -0.2280 -0.2279 0.9194 0.9197 1.3335 1.3336 1.8524 1.8525 2.7322 2.7325 4.1387 4.1387 5.2671 5.2674 5.8746 5.8747 6.5799 6.5802 6.8583 6.8585 7.1276 7.1278 7.8446 7.8449 9.1883 9.1884 9.3953 9.3961 12.2097 12.2100 13.6551 13.6564 14.3251 14.3252 14.8501 14.8507 k = 0.5000-0.1378-0.3205 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -5.7713 -5.7713 -4.5723 -4.5723 -1.5762 -1.5762 -0.2896 -0.2895 0.9095 0.9098 1.3368 1.3369 1.9602 1.9603 2.8424 2.8427 4.0731 4.0731 5.2428 5.2431 5.9222 5.9224 6.5494 6.5497 6.8432 6.8435 7.1395 7.1397 7.8394 7.8398 9.2005 9.2006 9.4568 9.4576 12.0957 12.0960 13.6253 13.6266 14.3351 14.3352 14.7882 14.7890 k = 0.5000-0.1291-0.3325 ( 3194 PWs) bands (ev): -36.1102 -36.1102 -5.7610 -5.7610 -4.5590 -4.5590 -1.6459 -1.6458 -0.3501 -0.3501 0.9000 0.9003 1.3396 1.3396 2.0718 2.0718 2.9533 2.9536 4.0113 4.0113 5.2196 5.2199 5.9595 5.9598 6.5174 6.5178 6.8275 6.8279 7.1524 7.1526 7.8379 7.8383 9.2129 9.2130 9.5198 9.5207 11.9826 11.9829 13.5886 13.5899 14.3409 14.3411 14.7282 14.7291 k = 0.5000-0.1203-0.3444 ( 3196 PWs) bands (ev): -36.1102 -36.1102 -5.7501 -5.7501 -4.5451 -4.5451 -1.7155 -1.7154 -0.4094 -0.4094 0.8912 0.8915 1.3416 1.3417 2.1858 2.1858 3.0642 3.0646 3.9538 3.9539 5.1980 5.1983 5.9841 5.9845 6.4838 6.4842 6.8137 6.8141 7.1662 7.1664 7.8398 7.8401 9.2255 9.2256 9.5837 9.5846 11.8713 11.8717 13.5465 13.5477 14.3409 14.3412 14.6742 14.6751 k = 0.5000-0.1116-0.3564 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -5.7387 -5.7387 -4.5306 -4.5306 -1.7845 -1.7844 -0.4672 -0.4672 0.8833 0.8836 1.3429 1.3430 2.3013 2.3014 3.1743 3.1747 3.9016 3.9016 5.1788 5.1791 5.9943 5.9948 6.4474 6.4479 6.8047 6.8051 7.1809 7.1811 7.8446 7.8450 9.2381 9.2382 9.6476 9.6485 11.7629 11.7634 13.5007 13.5018 14.3325 14.3329 14.6297 14.6306 k = 0.5000-0.1029-0.3683 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.7268 -5.7268 -4.5156 -4.5156 -1.8525 -1.8524 -0.5232 -0.5232 0.8762 0.8765 1.3431 1.3432 2.4177 2.4178 3.2821 3.2825 3.8558 3.8559 5.1625 5.1628 5.9891 5.9898 6.4067 6.4072 6.8031 6.8037 7.1963 7.1965 7.8517 7.8521 9.2507 9.2508 9.7108 9.7117 11.6586 11.6591 13.4528 13.4538 14.3135 14.3140 14.5977 14.5986 k = 0.5000-0.0942-0.3803 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.7146 -5.7146 -4.5004 -4.5003 -1.9189 -1.9188 -0.5773 -0.5773 0.8699 0.8701 1.3422 1.3422 2.5342 2.5342 3.3849 3.3852 3.8193 3.8194 5.1497 5.1501 5.9693 5.9701 6.3598 6.3603 6.8106 6.8112 7.2123 7.2126 7.8606 7.8610 9.2631 9.2632 9.7723 9.7732 11.5596 11.5602 13.4044 13.4053 14.2837 14.2842 14.5790 14.5798 k = 0.5000-0.0854-0.3922 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.7021 -5.7021 -4.4849 -4.4849 -1.9834 -1.9833 -0.6291 -0.6291 0.8641 0.8643 1.3399 1.3400 2.6500 2.6501 3.4765 3.4767 3.7981 3.7982 5.1411 5.1414 5.9368 5.9376 6.3056 6.3062 6.8268 6.8275 7.2289 7.2292 7.8705 7.8709 9.2752 9.2753 9.8309 9.8318 11.4673 11.4678 13.3570 13.3578 14.2457 14.2463 14.5713 14.5720 k = 0.5000-0.0767-0.4041 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.6894 -5.6893 -4.4694 -4.4694 -2.0456 -2.0455 -0.6786 -0.6786 0.8587 0.8589 1.3362 1.3363 2.7646 2.7647 3.5434 3.5435 3.8053 3.8056 5.1372 5.1375 5.8937 5.8945 6.2440 6.2445 6.8502 6.8510 7.2458 7.2461 7.8808 7.8813 9.2868 9.2869 9.8855 9.8863 11.3830 11.3836 13.3117 13.3124 14.2032 14.2037 14.5713 14.5719 k = 0.5000-0.0680-0.4161 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6765 -5.6765 -4.4542 -4.4541 -2.1051 -2.1051 -0.7254 -0.7254 0.8534 0.8536 1.3310 1.3311 2.8772 2.8773 3.5729 3.5729 3.8537 3.8541 5.1386 5.1389 5.8423 5.8432 6.1752 6.1758 6.8788 6.8796 7.2628 7.2631 7.8910 7.8915 9.2979 9.2980 9.9345 9.9353 11.3085 11.3091 13.2697 13.2703 14.1592 14.1597 14.5762 14.5767 k = 0.5000-0.0593-0.4280 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6635 -5.6635 -4.4392 -4.4392 -2.1616 -2.1615 -0.7694 -0.7693 0.8481 0.8484 1.3241 1.3242 2.9870 2.9872 3.5746 3.5747 3.9331 3.9336 5.1460 5.1463 5.7845 5.7854 6.1001 6.1007 6.9105 6.9112 7.2796 7.2800 7.9006 7.9012 9.3083 9.3084 9.9765 9.9773 11.2452 11.2458 13.2318 13.2324 14.1158 14.1164 14.5841 14.5846 k = 0.5000-0.0505-0.4400 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.6506 -5.6506 -4.4249 -4.4249 -2.2146 -2.2146 -0.8103 -0.8103 0.8426 0.8428 1.3155 1.3156 3.0934 3.0936 3.5662 3.5662 4.0259 4.0263 5.1598 5.1601 5.7218 5.7226 6.0195 6.0201 6.9437 6.9444 7.2961 7.2965 7.9093 7.9098 9.3179 9.3180 10.0102 10.0110 11.1948 11.1954 13.1988 13.1993 14.0744 14.0750 14.5939 14.5943 k = 0.5000-0.0418-0.4519 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6378 -5.6377 -4.4114 -4.4114 -2.2639 -2.2638 -0.8481 -0.8481 0.8367 0.8369 1.3053 1.3054 3.1954 3.1956 3.5563 3.5563 4.1227 4.1231 5.1805 5.1808 5.6554 5.6563 5.9344 5.9350 6.9772 6.9780 7.3116 7.3120 7.9166 7.9172 9.3267 9.3268 10.0346 10.0352 11.1584 11.1589 13.1712 13.1716 14.0359 14.0365 14.6048 14.6052 k = 0.5000-0.0331-0.4639 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6251 -5.6251 -4.3989 -4.3989 -2.3090 -2.3090 -0.8826 -0.8826 0.8302 0.8304 1.2935 1.2936 3.2921 3.2923 3.5487 3.5487 4.2193 4.2197 5.2084 5.2087 5.5864 5.5872 5.8460 5.8466 7.0102 7.0109 7.3258 7.3263 7.9223 7.9229 9.3344 9.3345 10.0492 10.0498 11.1362 11.1367 13.1493 13.1496 14.0009 14.0015 14.6164 14.6168 k = 0.5000-0.0243-0.4758 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.6127 -5.6127 -4.3878 -4.3877 -2.3497 -2.3497 -0.9137 -0.9136 0.8229 0.8231 1.2801 1.2802 3.3818 3.3821 3.5456 3.5457 4.3133 4.3137 5.2435 5.2438 5.5155 5.5164 5.7559 5.7564 7.0420 7.0427 7.3383 7.3387 7.9263 7.9270 9.3409 9.3411 10.0547 10.0552 11.1279 11.1284 13.1332 13.1335 13.9699 13.9705 14.6284 14.6288 k = 0.5000-0.0156-0.4877 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.6006 -5.6006 -4.3782 -4.3781 -2.3856 -2.3856 -0.9411 -0.9411 0.8146 0.8148 1.2653 1.2654 3.4605 3.4607 3.5510 3.5511 4.4028 4.4031 5.2852 5.2854 5.4437 5.4446 5.6666 5.6671 7.0721 7.0728 7.3485 7.3490 7.9286 7.9292 9.3461 9.3463 10.0524 10.0528 11.1322 11.1326 13.1231 13.1233 13.9432 13.9438 14.6407 14.6410 k = 0.5000-0.0069-0.4997 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.5889 -5.5889 -4.3703 -4.3703 -2.4165 -2.4165 -0.9648 -0.9648 0.8053 0.8055 1.2493 1.2494 3.5116 3.5116 3.5809 3.5812 4.4853 4.4856 5.3245 5.3247 5.3789 5.3798 5.5822 5.5827 7.1002 7.1009 7.3561 7.3566 7.9290 7.9296 9.3498 9.3499 10.0444 10.0447 11.1469 11.1473 13.1188 13.1190 13.9210 13.9215 14.6532 14.6535 k = 0.5000 0.0018-0.5116 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -5.5778 -5.5777 -4.3645 -4.3644 -2.4420 -2.4420 -0.9847 -0.9847 0.7948 0.7950 1.2322 1.2323 3.5303 3.5304 3.6393 3.6397 4.5575 4.5579 5.2791 5.2797 5.4004 5.4008 5.5100 5.5103 7.1260 7.1267 7.3609 7.3613 7.9277 7.9283 9.3515 9.3516 10.0329 10.0332 11.1700 11.1704 13.1201 13.1203 13.9034 13.9040 14.6660 14.6662 k = 0.5000 0.0106-0.5236 ( 3198 PWs) bands (ev): -36.1102 -36.1102 -5.5671 -5.5671 -4.3608 -4.3608 -2.4619 -2.4619 -1.0007 -1.0006 0.7830 0.7832 1.2143 1.2144 3.5417 3.5418 3.7004 3.7008 4.6151 4.6154 5.1959 5.1965 5.4382 5.4385 5.4782 5.4784 7.1492 7.1498 7.3627 7.3631 7.9248 7.9254 9.3508 9.3510 10.0199 10.0202 11.1994 11.1999 13.1268 13.1269 13.8906 13.8911 14.6792 14.6794 k = 0.5000 0.0193-0.5355 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5571 -5.5571 -4.3595 -4.3594 -2.4760 -2.4760 -1.0126 -1.0126 0.7698 0.7700 1.1958 1.1959 3.5527 3.5528 3.7560 3.7564 4.6529 4.6532 5.1047 5.1052 5.4189 5.4191 5.5369 5.5370 7.1691 7.1698 7.3619 7.3623 7.9203 7.9209 9.3472 9.3474 10.0072 10.0074 11.2337 11.2341 13.1385 13.1386 13.8825 13.8830 14.6930 14.6932 k = 0.5000 0.0280-0.5475 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5478 -5.5477 -4.3606 -4.3605 -2.4842 -2.4842 -1.0205 -1.0205 0.7552 0.7554 1.1769 1.1770 3.5638 3.5639 3.8042 3.8046 4.6667 4.6670 5.0100 5.0104 5.4197 5.4201 5.6096 5.6097 7.1850 7.1857 7.3592 7.3597 7.9145 7.9150 9.3402 9.3404 9.9957 9.9959 11.2716 11.2720 13.1548 13.1550 13.8791 13.8796 14.7080 14.7082 k = 0.5000 0.0367-0.5594 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5391 -5.5391 -4.3641 -4.3641 -2.4865 -2.4865 -1.0243 -1.0243 0.7392 0.7393 1.1578 1.1580 3.5738 3.5740 3.8438 3.8442 4.6551 4.6555 4.9181 4.9186 5.4470 5.4475 5.6870 5.6872 7.1957 7.1964 7.3562 7.3566 7.9075 7.9080 9.3290 9.3292 9.9862 9.9864 11.3125 11.3130 13.1753 13.1755 13.8804 13.8808 14.7245 14.7246 k = 0.5000 0.0455-0.5713 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.5312 -5.5312 -4.3701 -4.3701 -2.4828 -2.4827 -1.0240 -1.0239 0.7218 0.7219 1.1387 1.1388 3.5812 3.5814 3.8735 3.8739 4.6188 4.6193 4.8380 4.8385 5.4955 5.4960 5.7677 5.7679 7.1997 7.2005 7.3544 7.3549 7.8995 7.9000 9.3132 9.3134 9.9787 9.9788 11.3563 11.3567 13.1996 13.1999 13.8863 13.8867 14.7431 14.7432 k = 0.5000 0.0542-0.5833 ( 3202 PWs) bands (ev): -36.1102 -36.1102 -5.5241 -5.5240 -4.3785 -4.3785 -2.4731 -2.4731 -1.0194 -1.0194 0.7031 0.7032 1.1198 1.1199 3.5834 3.5836 3.8914 3.8919 4.5605 4.5610 4.7788 4.7793 5.5582 5.5589 5.8509 5.8511 7.1962 7.1969 7.3555 7.3560 7.8907 7.8912 9.2922 9.2925 9.9727 9.9728 11.4031 11.4036 13.2273 13.2276 13.8967 13.8972 14.7644 14.7646 k = 0.7330 0.2002-0.1256 ( 3202 PWs) bands (ev): -36.1102 -36.1102 -5.5241 -5.5240 -4.3785 -4.3785 -2.4731 -2.4731 -1.0194 -1.0194 0.7031 0.7032 1.1198 1.1199 3.5834 3.5836 3.8914 3.8919 4.5605 4.5610 4.7788 4.7793 5.5582 5.5589 5.8509 5.8511 7.1962 7.1969 7.3555 7.3560 7.8907 7.8912 9.2922 9.2925 9.9727 9.9728 11.4031 11.4036 13.2273 13.2276 13.8967 13.8972 14.7644 14.7646 k = 0.7253 0.2039-0.1138 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5178 -5.5178 -4.3890 -4.3889 -2.4579 -2.4579 -1.0107 -1.0107 0.6834 0.6836 1.1013 1.1014 3.5778 3.5780 3.8945 3.8950 4.4910 4.4914 4.7428 4.7432 5.6287 5.6293 5.9349 5.9352 7.1853 7.1861 7.3598 7.3604 7.8814 7.8818 9.2662 9.2665 9.9672 9.9674 11.4530 11.4535 13.2575 13.2579 13.9117 13.9121 14.7889 14.7890 k = 0.7175 0.2077-0.1020 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.5123 -5.5123 -4.4015 -4.4014 -2.4372 -2.4372 -0.9980 -0.9979 0.6627 0.6629 1.0831 1.0832 3.5616 3.5619 3.8785 3.8790 4.4248 4.4250 4.7257 4.7259 5.7030 5.7038 6.0200 6.0204 7.1687 7.1694 7.3667 7.3672 7.8717 7.8721 9.2348 9.2350 9.9612 9.9614 11.5070 11.5075 13.2902 13.2906 13.9314 13.9318 14.8170 14.8172 k = 0.7097 0.2115-0.0901 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.5077 -5.5076 -4.4158 -4.4157 -2.4113 -2.4113 -0.9811 -0.9810 0.6413 0.6414 1.0653 1.0654 3.5329 3.5332 3.8384 3.8389 4.3754 4.3756 4.7242 4.7243 5.7783 5.7790 6.1059 6.1062 7.1481 7.1487 7.3751 7.3756 7.8617 7.8621 9.1980 9.1982 9.9532 9.9535 11.5660 11.5665 13.3249 13.3253 13.9561 13.9565 14.8493 14.8495 k = 0.7020 0.2152-0.0783 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.5038 -5.5037 -4.4317 -4.4316 -2.3804 -2.3803 -0.9601 -0.9600 0.6192 0.6193 1.0480 1.0481 3.4907 3.4909 3.7719 3.7724 4.3503 4.3505 4.7360 4.7360 5.8522 5.8529 6.1919 6.1923 7.1255 7.1260 7.3841 7.3846 7.8516 7.8520 9.1560 9.1561 9.9421 9.9423 11.6307 11.6313 13.3611 13.3616 13.9862 13.9866 14.8859 14.8860 k = 0.6942 0.2190-0.0665 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.5006 -5.5006 -4.4489 -4.4489 -2.3447 -2.3447 -0.9351 -0.9350 0.5966 0.5968 1.0311 1.0312 3.4355 3.4357 3.6827 3.6831 4.3491 4.3493 4.7590 4.7592 5.9228 5.9235 6.2776 6.2780 7.1025 7.1030 7.3929 7.3934 7.8417 7.8420 9.1088 9.1090 9.9265 9.9269 11.7018 11.7024 13.3986 13.3991 14.0220 14.0224 14.9266 14.9267 k = 0.6864 0.2228-0.0547 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.4982 -5.4982 -4.4672 -4.4672 -2.3046 -2.3046 -0.9060 -0.9059 0.5739 0.5741 1.0147 1.0148 3.3685 3.3687 3.5771 3.5775 4.3668 4.3670 4.7916 4.7918 5.9887 5.9894 6.3624 6.3627 7.0808 7.0813 7.4011 7.4015 7.8319 7.8322 9.0569 9.0570 9.9059 9.9062 11.7797 11.7804 13.4371 13.4376 14.0641 14.0645 14.9709 14.9709 k = 0.6787 0.2265-0.0429 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.4965 -5.4965 -4.4863 -4.4863 -2.2605 -2.2604 -0.8730 -0.8729 0.5513 0.5514 0.9988 0.9989 3.2917 3.2919 3.4610 3.4614 4.3983 4.3985 4.8322 4.8324 6.0489 6.0495 6.4454 6.4458 7.0621 7.0625 7.4084 7.4087 7.8224 7.8227 9.0004 9.0006 9.8796 9.8800 11.8648 11.8655 13.4762 13.4768 14.1127 14.1132 15.0164 15.0165 k = 0.6709 0.2303-0.0311 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.4955 -5.4955 -4.5061 -4.5060 -2.2125 -2.2125 -0.8361 -0.8360 0.5289 0.5290 0.9833 0.9835 3.2068 3.2070 3.3384 3.3387 4.4398 4.4401 4.8794 4.8796 6.1022 6.1027 6.5257 6.5260 7.0480 7.0482 7.4143 7.4147 7.8133 7.8137 8.9398 8.9399 9.8475 9.8479 11.9570 11.9577 13.5159 13.5166 14.1681 14.1685 15.0521 15.0523 k = 0.6631 0.2341-0.0193 ( 3228 PWs) bands (ev): -36.1102 -36.1102 -5.4951 -5.4951 -4.5262 -4.5261 -2.1611 -2.1611 -0.7954 -0.7953 0.5069 0.5071 0.9684 0.9685 3.1152 3.1154 3.2118 3.2121 4.4888 4.4890 4.9322 4.9325 6.1478 6.1484 6.6018 6.6022 7.0403 7.0405 7.4188 7.4192 7.8047 7.8051 8.8753 8.8754 9.8098 9.8102 12.0560 12.0568 13.5561 13.5568 14.2303 14.2307 15.0694 15.0695 k = 0.6554 0.2378-0.0074 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.4953 -5.4953 -4.5464 -4.5464 -2.1065 -2.1065 -0.7510 -0.7509 0.4857 0.4859 0.9539 0.9540 3.0179 3.0181 3.0834 3.0838 4.5434 4.5437 4.9899 4.9902 6.1854 6.1859 6.6721 6.6724 7.0414 7.0415 7.4216 7.4219 7.7967 7.7971 8.8074 8.8075 9.7669 9.7673 12.1616 12.1624 13.5968 13.5976 14.2992 14.2996 15.0823 15.0824 k = 0.6476 0.2416 0.0044 ( 3228 PWs) bands (ev): -36.1102 -36.1102 -5.4960 -5.4960 -4.5667 -4.5666 -2.0491 -2.0491 -0.7029 -0.7028 0.4655 0.4656 0.9399 0.9400 2.9148 2.9151 2.9555 2.9558 4.6024 4.6026 5.0519 5.0522 6.2146 6.2151 6.7341 6.7346 7.0531 7.0534 7.4224 7.4228 7.7891 7.7896 8.7364 8.7365 9.7196 9.7200 12.2730 12.2739 13.6381 13.6389 14.3744 14.3749 15.0953 15.0954 k = 0.6398 0.2454 0.0162 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.4972 -5.4972 -4.5867 -4.5866 -1.9893 -1.9892 -0.6513 -0.6512 0.4463 0.4465 0.9265 0.9266 2.8025 2.8028 2.8330 2.8334 4.6648 4.6651 5.1175 5.1178 6.2358 6.2362 6.7861 6.7866 7.0773 7.0776 7.4212 7.4215 7.7821 7.7826 8.6627 8.6628 9.6687 9.6691 12.3897 12.3907 13.6800 13.6809 14.4555 14.4560 15.1090 15.1092 k = 0.6320 0.2491 0.0280 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.4988 -5.4988 -4.6063 -4.6063 -1.9273 -1.9272 -0.5962 -0.5962 0.4285 0.4287 0.9135 0.9136 2.6788 2.6790 2.7198 2.7200 4.7299 4.7301 5.1865 5.1868 6.2496 6.2499 6.8274 6.8279 7.1134 7.1139 7.4175 7.4178 7.7757 7.7761 8.5868 8.5869 9.6151 9.6155 12.5109 12.5119 13.7227 13.7236 14.5418 14.5423 15.1233 15.1235 k = 0.6243 0.2529 0.0398 ( 3234 PWs) bands (ev): -36.1102 -36.1102 -5.5007 -5.5007 -4.6254 -4.6254 -1.8635 -1.8635 -0.5379 -0.5378 0.4123 0.4125 0.9011 0.9013 2.5506 2.5507 2.6098 2.6100 4.7969 4.7972 5.2584 5.2588 6.2570 6.2574 6.8597 6.8602 7.1586 7.1593 7.4114 7.4117 7.7697 7.7702 8.5090 8.5091 9.5600 9.5604 12.6358 12.6368 13.7663 13.7672 14.6323 14.6328 15.1378 15.1381 k = 0.6165 0.2567 0.0516 ( 3234 PWs) bands (ev): -36.1102 -36.1102 -5.5028 -5.5028 -4.6439 -4.6438 -1.7984 -1.7983 -0.4764 -0.4763 0.3980 0.3981 0.8893 0.8895 2.4219 2.4220 2.5000 2.5001 4.8654 4.8657 5.3330 5.3334 6.2596 6.2598 6.8855 6.8859 7.2086 7.2094 7.4030 7.4032 7.7643 7.7648 8.4298 8.4299 9.5043 9.5046 12.7634 12.7645 13.8108 13.8117 14.7258 14.7264 15.1524 15.1528 k = 0.6087 0.2604 0.0635 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.5052 -5.5052 -4.6616 -4.6615 -1.7323 -1.7323 -0.4118 -0.4117 0.3856 0.3858 0.8781 0.8782 2.2943 2.2944 2.3897 2.3898 4.9348 4.9351 5.4100 5.4103 6.2585 6.2588 6.9067 6.9071 7.2581 7.2590 7.3935 7.3939 7.7594 7.7599 8.3496 8.3497 9.4491 9.4494 12.8930 12.8940 13.8562 13.8572 14.8208 14.8215 15.1667 15.1672 k = 0.6010 0.2642 0.0753 ( 3234 PWs) bands (ev): -36.1102 -36.1102 -5.5077 -5.5077 -4.6784 -4.6784 -1.6659 -1.6658 -0.3443 -0.3442 0.3756 0.3758 0.8675 0.8676 2.1683 2.1684 2.2790 2.2792 5.0045 5.0048 5.4889 5.4893 6.2554 6.2556 6.9245 6.9249 7.2976 7.2989 7.3896 7.3902 7.7551 7.7556 8.2688 8.2690 9.3953 9.3957 13.0235 13.0245 13.9024 13.9034 14.9152 14.9160 15.1804 15.1809 k = 0.5932 0.2680 0.0871 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.5103 -5.5103 -4.6943 -4.6943 -1.5994 -1.5994 -0.2741 -0.2740 0.3682 0.3683 0.8576 0.8577 2.0446 2.0447 2.1683 2.1685 5.0739 5.0741 5.5695 5.5699 6.2514 6.2516 6.9394 6.9398 7.3084 7.3097 7.4085 7.4092 7.7514 7.7519 8.1880 8.1882 9.3440 9.3443 13.1538 13.1549 13.9493 13.9504 15.0061 15.0070 15.1933 15.1939 k = 0.5854 0.2717 0.0989 ( 3234 PWs) bands (ev): -36.1102 -36.1102 -5.5129 -5.5129 -4.7091 -4.7091 -1.5337 -1.5336 -0.2014 -0.2013 0.3636 0.3638 0.8483 0.8484 1.9236 1.9237 2.0577 2.0579 5.1422 5.1425 5.6514 5.6518 6.2477 6.2479 6.9517 6.9520 7.2918 7.2928 7.4476 7.4482 7.7483 7.7488 8.1076 8.1077 9.2959 9.2962 13.2830 13.2841 13.9968 13.9979 15.0896 15.0906 15.2052 15.2059 k = 0.5777 0.2755 0.1107 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5155 -5.5155 -4.7229 -4.7229 -1.4692 -1.4692 -0.1264 -0.1263 0.3622 0.3624 0.8397 0.8398 1.8059 1.8060 1.9476 1.9478 5.2088 5.2091 5.7342 5.7346 6.2454 6.2456 6.9611 6.9614 7.2627 7.2635 7.4908 7.4913 7.7458 7.7463 8.0281 8.0283 9.2517 9.2519 13.4097 13.4108 14.0446 14.0457 15.1600 15.1613 15.2167 15.2176 k = 0.5699 0.2793 0.1225 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5180 -5.5180 -4.7355 -4.7355 -1.4068 -1.4067 -0.0495 -0.0494 0.3643 0.3645 0.8318 0.8320 1.6920 1.6921 1.8382 1.8384 5.2728 5.2731 5.8173 5.8176 6.2454 6.2457 6.9677 6.9679 7.2266 7.2272 7.5324 7.5328 7.7440 7.7444 7.9505 7.9507 9.2118 9.2120 13.5326 13.5337 14.0923 14.0934 15.2074 15.2084 15.2335 15.2340 k = 0.5621 0.2830 0.1343 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5204 -5.5204 -4.7469 -4.7469 -1.3472 -1.3472 0.0290 0.0291 0.3701 0.3704 0.8248 0.8249 1.5829 1.5829 1.7300 1.7301 5.3333 5.3336 5.9000 5.9004 6.2486 6.2488 6.9711 6.9714 7.1853 7.1859 7.5702 7.5706 7.7426 7.7430 7.8758 7.8760 9.1765 9.1766 13.6503 13.6514 14.1394 14.1405 15.2237 15.2239 15.2599 15.2606 k = 0.5544 0.2868 0.1462 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5227 -5.5227 -4.7570 -4.7570 -1.2914 -1.2914 0.1085 0.1086 0.3800 0.3802 0.8186 0.8187 1.4792 1.4793 1.6232 1.6234 5.3891 5.3894 5.9815 5.9819 6.2555 6.2558 6.9712 6.9714 7.1404 7.1409 7.6025 7.6030 7.7417 7.7420 7.8060 7.8062 9.1459 9.1460 13.7611 13.7621 14.1852 14.1862 15.2299 15.2304 15.2752 15.2761 k = 0.5466 0.2906 0.1580 ( 3236 PWs) bands (ev): -36.1102 -36.1102 -5.5247 -5.5247 -4.7659 -4.7659 -1.2403 -1.2403 0.1881 0.1883 0.3940 0.3942 0.8134 0.8136 1.3821 1.3822 1.5185 1.5186 5.4394 5.4396 6.0608 6.0612 6.2667 6.2669 6.9677 6.9678 7.0933 7.0938 7.6251 7.6258 7.7395 7.7397 7.7476 7.7477 9.1200 9.1201 13.8632 13.8642 14.2288 14.2298 15.2333 15.2340 15.2772 15.2782 k = 0.5388 0.2944 0.1698 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5264 -5.5264 -4.7735 -4.7734 -1.1949 -1.1949 0.2665 0.2667 0.4119 0.4122 0.8097 0.8098 1.2933 1.2934 1.4165 1.4167 5.4830 5.4832 6.1363 6.1367 6.2819 6.2822 6.9602 6.9604 7.0459 7.0463 7.6236 7.6244 7.7107 7.7112 7.7414 7.7417 9.0987 9.0987 13.9547 13.9557 14.2693 14.2701 15.2349 15.2356 15.2705 15.2715 k = 0.5311 0.2981 0.1816 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.5279 -5.5279 -4.7797 -4.7797 -1.1561 -1.1561 0.3414 0.3416 0.4333 0.4336 0.8081 0.8082 1.2145 1.2146 1.3185 1.3186 5.5193 5.5194 6.2060 6.2063 6.3004 6.3007 6.9490 6.9491 7.0005 7.0008 7.5904 7.5910 7.7115 7.7119 7.7412 7.7415 9.0817 9.0817 14.0337 14.0345 14.3051 14.3058 15.2352 15.2359 15.2599 15.2608 k = 0.5233 0.3019 0.1934 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.5291 -5.5291 -4.7845 -4.7845 -1.1248 -1.1248 0.4089 0.4092 0.4569 0.4572 0.8101 0.8102 1.1483 1.1484 1.2264 1.2266 5.5476 5.5478 6.2669 6.2672 6.3205 6.3207 6.9346 6.9347 6.9601 6.9603 7.5517 7.5521 7.7226 7.7228 7.7412 7.7414 9.0688 9.0688 14.0982 14.0988 14.3348 14.3353 15.2345 15.2352 15.2489 15.2496 k = 0.5155 0.3057 0.2052 ( 3234 PWs) bands (ev): -36.1102 -36.1102 -5.5299 -5.5299 -4.7880 -4.7880 -1.1019 -1.1019 0.4630 0.4633 0.4802 0.4805 0.8182 0.8182 1.0979 1.0980 1.1443 1.1444 5.5679 5.5680 6.3153 6.3156 6.3392 6.3394 6.9192 6.9193 6.9281 6.9282 7.5206 7.5208 7.7327 7.7328 7.7413 7.7414 9.0597 9.0598 14.1462 14.1466 14.3570 14.3574 15.2335 15.2340 15.2399 15.2404 k = 0.5078 0.3094 0.2170 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5305 -5.5305 -4.7901 -4.7901 -1.0879 -1.0879 0.4966 0.4970 0.4991 0.4995 0.8319 0.8320 1.0662 1.0662 1.0811 1.0812 5.5800 5.5801 6.3470 6.3471 6.3530 6.3531 6.9064 6.9065 6.9079 6.9079 7.5010 7.5011 7.7392 7.7392 7.7414 7.7415 9.0544 9.0544 14.1759 14.1762 14.3707 14.3709 15.2326 15.2329 15.2342 15.2345 k = 0.5000 0.3132 0.2289 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.5306 -5.5306 -4.7908 -4.7908 -1.0832 -1.0832 0.5072 0.5072 0.5076 0.5076 0.8405 0.8405 1.0553 1.0553 1.0554 1.0554 5.5841 5.5841 6.3578 6.3578 6.3584 6.3584 6.9012 6.9012 6.9012 6.9012 7.4943 7.4943 7.7411 7.7411 7.7418 7.7418 9.0527 9.0527 14.1861 14.1861 14.3754 14.3754 15.2322 15.2322 15.2326 15.2326 k = 0.5000 0.3132 0.2289 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.5306 -5.5306 -4.7908 -4.7908 -1.0832 -1.0832 0.5072 0.5072 0.5076 0.5076 0.8405 0.8405 1.0553 1.0553 1.0554 1.0554 5.5841 5.5841 6.3578 6.3578 6.3584 6.3584 6.9012 6.9012 6.9012 6.9012 7.4943 7.4943 7.7411 7.7411 7.7418 7.7418 9.0527 9.0527 14.1861 14.1861 14.3754 14.3754 15.2322 15.2322 15.2326 15.2326 k = 0.4884 0.3059 0.2235 ( 3223 PWs) bands (ev): -36.1102 -36.1102 -5.5352 -5.5352 -4.7857 -4.7857 -1.0825 -1.0825 0.5064 0.5064 0.5068 0.5068 0.8417 0.8417 1.0579 1.0579 1.0579 1.0579 5.5804 5.5804 6.3318 6.3319 6.3324 6.3324 6.9218 6.9220 6.9220 6.9220 7.4915 7.4915 7.7449 7.7449 7.7455 7.7455 9.0562 9.0562 14.1822 14.1822 14.3699 14.3699 15.2267 15.2267 15.2271 15.2271 k = 0.4767 0.2986 0.2182 ( 3235 PWs) bands (ev): -36.1102 -36.1102 -5.5485 -5.5485 -4.7710 -4.7710 -1.0805 -1.0805 0.5041 0.5041 0.5044 0.5044 0.8452 0.8452 1.0655 1.0655 1.0656 1.0656 5.5694 5.5694 6.2641 6.2643 6.2647 6.2647 6.9728 6.9730 6.9731 6.9731 7.4828 7.4828 7.7570 7.7570 7.7575 7.7575 9.0668 9.0668 14.1707 14.1707 14.3533 14.3533 15.2109 15.2109 15.2113 15.2113 k = 0.4651 0.2913 0.2129 ( 3238 PWs) bands (ev): -36.1102 -36.1102 -5.5696 -5.5696 -4.7477 -4.7477 -1.0773 -1.0773 0.5004 0.5004 0.5007 0.5008 0.8511 0.8511 1.0781 1.0781 1.0781 1.0781 5.5513 5.5513 6.1721 6.1723 6.1726 6.1726 7.0343 7.0346 7.0349 7.0349 7.4681 7.4681 7.7799 7.7800 7.7804 7.7804 9.0846 9.0846 14.1519 14.1519 14.3256 14.3256 15.1857 15.1857 15.1860 15.1861 k = 0.4535 0.2841 0.2076 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.5971 -5.5971 -4.7170 -4.7170 -1.0726 -1.0726 0.4956 0.4956 0.4960 0.4960 0.8594 0.8594 1.0952 1.0953 1.0953 1.0953 5.5265 5.5265 6.0672 6.0675 6.0677 6.0677 7.0914 7.0917 7.0921 7.0921 7.4474 7.4474 7.8173 7.8174 7.8177 7.8177 9.1094 9.1094 14.1264 14.1264 14.2869 14.2869 15.1526 15.1526 15.1529 15.1529 k = 0.4419 0.2768 0.2022 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -5.6296 -5.6296 -4.6805 -4.6805 -1.0667 -1.0667 0.4901 0.4901 0.4904 0.4904 0.8700 0.8700 1.1167 1.1168 1.1168 1.1168 5.4953 5.4953 5.9557 5.9559 5.9561 5.9561 7.1347 7.1350 7.1356 7.1356 7.4202 7.4202 7.8724 7.8724 7.8726 7.8726 9.1413 9.1413 14.0949 14.0949 14.2374 14.2374 15.1131 15.1131 15.1134 15.1135 k = 0.4302 0.2695 0.1969 ( 3235 PWs) bands (ev): -36.1102 -36.1102 -5.6658 -5.6658 -4.6394 -4.6394 -1.0594 -1.0594 0.4840 0.4840 0.4844 0.4844 0.8830 0.8830 1.1421 1.1422 1.1422 1.1422 5.4582 5.4582 5.8406 5.8408 5.8410 5.8410 7.1598 7.1602 7.1609 7.1609 7.3866 7.3866 7.9462 7.9462 7.9462 7.9462 9.1801 9.1801 14.0583 14.0583 14.1775 14.1775 15.0689 15.0689 15.0691 15.0692 k = 0.4186 0.2622 0.1916 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -5.7048 -5.7048 -4.5949 -4.5949 -1.0508 -1.0508 0.4778 0.4778 0.4781 0.4782 0.8984 0.8984 1.1712 1.1713 1.1713 1.1713 5.4157 5.4157 5.7239 5.7241 5.7243 5.7243 7.1668 7.1671 7.1679 7.1679 7.3464 7.3464 8.0371 8.0371 8.0372 8.0372 9.2255 9.2255 14.0172 14.0172 14.1080 14.1080 15.0211 15.0211 15.0214 15.0214 k = 0.4070 0.2549 0.1863 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -5.7456 -5.7456 -4.5478 -4.5478 -1.0408 -1.0408 0.4717 0.4717 0.4721 0.4721 0.9162 0.9162 1.2036 1.2036 1.2036 1.2036 5.3684 5.3684 5.6068 5.6070 5.6071 5.6071 7.1578 7.1580 7.1590 7.1590 7.2996 7.2996 8.1419 8.1419 8.1420 8.1420 9.2774 9.2774 13.9726 13.9726 14.0300 14.0300 14.9710 14.9710 14.9712 14.9712 k = 0.3953 0.2476 0.1810 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.7876 -5.7876 -4.4988 -4.4988 -1.0294 -1.0294 0.4660 0.4660 0.4663 0.4664 0.9363 0.9363 1.2389 1.2390 1.2390 1.2390 5.3169 5.3169 5.4899 5.4901 5.4902 5.4902 7.1356 7.1358 7.1368 7.1368 7.2463 7.2463 8.2571 8.2571 8.2573 8.2573 9.3352 9.3352 13.9252 13.9252 13.9449 13.9449 14.9194 14.9194 14.9195 14.9195 k = 0.3837 0.2404 0.1756 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.8302 -5.8302 -4.4486 -4.4486 -1.0165 -1.0165 0.4609 0.4609 0.4612 0.4612 0.9589 0.9589 1.2771 1.2771 1.2771 1.2771 5.2616 5.2616 5.3738 5.3740 5.3741 5.3741 7.1028 7.1030 7.1040 7.1040 7.1868 7.1868 8.3798 8.3798 8.3800 8.3800 9.3984 9.3984 13.8538 13.8538 13.8757 13.8757 14.8670 14.8670 14.8671 14.8671 k = 0.3721 0.2331 0.1703 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.8732 -5.8732 -4.3976 -4.3976 -1.0023 -1.0023 0.4564 0.4564 0.4567 0.4568 0.9840 0.9840 1.3177 1.3178 1.3178 1.3178 5.2030 5.2030 5.2588 5.2590 5.2592 5.2592 7.0612 7.0615 7.0624 7.0624 7.1213 7.1213 8.5077 8.5077 8.5079 8.5080 9.4664 9.4664 13.7585 13.7585 13.8245 13.8245 14.8145 14.8145 14.8146 14.8146 k = 0.3605 0.2258 0.1650 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -5.9161 -5.9161 -4.3462 -4.3462 -0.9867 -0.9867 0.4529 0.4529 0.4532 0.4532 1.0114 1.0114 1.3607 1.3607 1.3607 1.3607 5.1416 5.1416 5.1455 5.1457 5.1458 5.1458 7.0124 7.0126 7.0136 7.0136 7.0501 7.0501 8.6394 8.6394 8.6396 8.6396 9.5385 9.5385 13.6604 13.6604 13.7723 13.7723 14.7624 14.7624 14.7624 14.7624 k = 0.3488 0.2185 0.1597 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -5.9587 -5.9587 -4.2948 -4.2948 -0.9697 -0.9697 0.4503 0.4503 0.4506 0.4507 1.0414 1.0414 1.4057 1.4058 1.4058 1.4058 5.0339 5.0341 5.0342 5.0342 5.0780 5.0780 6.9573 6.9575 6.9585 6.9585 6.9736 6.9736 8.7735 8.7735 8.7737 8.7738 9.6142 9.6142 13.5608 13.5608 13.7195 13.7195 14.7111 14.7111 14.7111 14.7111 k = 0.3372 0.2112 0.1543 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -6.0008 -6.0008 -4.2436 -4.2436 -0.9512 -0.9512 0.4488 0.4488 0.4491 0.4491 1.0738 1.0738 1.4527 1.4528 1.4528 1.4528 4.9243 4.9245 4.9246 4.9246 5.0124 5.0124 6.8921 6.8921 6.8968 6.8970 6.8980 6.8980 8.9091 8.9091 8.9093 8.9094 9.6924 9.6924 13.4614 13.4614 13.6666 13.6666 14.6609 14.6609 14.6610 14.6610 k = 0.3256 0.2039 0.1490 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -6.0423 -6.0423 -4.1928 -4.1928 -0.9313 -0.9313 0.4484 0.4484 0.4487 0.4487 1.1086 1.1086 1.5015 1.5015 1.5015 1.5016 4.8170 4.8172 4.8173 4.8173 4.9452 4.9452 6.8063 6.8063 6.8315 6.8317 6.8326 6.8326 9.0456 9.0456 9.0459 9.0460 9.7726 9.7726 13.3633 13.3633 13.6138 13.6138 14.6122 14.6122 14.6123 14.6123 k = 0.3140 0.1967 0.1437 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -6.0830 -6.0830 -4.1428 -4.1428 -0.9100 -0.9100 0.4491 0.4491 0.4494 0.4495 1.1460 1.1460 1.5518 1.5519 1.5519 1.5519 4.7122 4.7123 4.7125 4.7125 4.8768 4.8768 6.7163 6.7163 6.7619 6.7621 6.7630 6.7630 9.1824 9.1824 9.1826 9.1827 9.8537 9.8537 13.2681 13.2681 13.5614 13.5614 14.5652 14.5652 14.5653 14.5653 k = 0.3023 0.1894 0.1384 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -6.1227 -6.1227 -4.0938 -4.0938 -0.8874 -0.8874 0.4511 0.4511 0.4514 0.4515 1.1858 1.1858 1.6036 1.6036 1.6036 1.6036 4.6100 4.6102 4.6103 4.6103 4.8074 4.8074 6.6227 6.6227 6.6885 6.6886 6.6895 6.6895 9.3189 9.3189 9.3191 9.3193 9.9348 9.9348 13.1769 13.1769 13.5098 13.5098 14.5201 14.5201 14.5203 14.5203 k = 0.2907 0.1821 0.1331 ( 3229 PWs) bands (ev): -36.1102 -36.1102 -6.1614 -6.1614 -4.0458 -4.0458 -0.8635 -0.8635 0.4543 0.4543 0.4546 0.4546 1.2281 1.2281 1.6565 1.6566 1.6566 1.6566 4.5108 4.5109 4.5111 4.5111 4.7374 4.7374 6.5258 6.5258 6.6116 6.6117 6.6126 6.6126 9.4547 9.4547 9.4549 9.4550 10.0150 10.0150 13.0913 13.0913 13.4591 13.4591 14.4772 14.4772 14.4774 14.4774 k = 0.2791 0.1748 0.1277 ( 3229 PWs) bands (ev): -36.1102 -36.1102 -6.1991 -6.1991 -3.9991 -3.9991 -0.8382 -0.8382 0.4586 0.4586 0.4589 0.4590 1.2729 1.2729 1.7105 1.7105 1.7105 1.7106 4.4147 4.4148 4.4150 4.4150 4.6670 4.6670 6.4260 6.4260 6.5316 6.5318 6.5326 6.5326 9.5893 9.5893 9.5896 9.5897 10.0930 10.0930 13.0124 13.0124 13.4095 13.4095 14.4365 14.4366 14.4368 14.4368 k = 0.2674 0.1675 0.1224 ( 3238 PWs) bands (ev): -36.1102 -36.1102 -6.2355 -6.2355 -3.9538 -3.9538 -0.8118 -0.8118 0.4642 0.4642 0.4645 0.4646 1.3202 1.3202 1.7653 1.7653 1.7653 1.7653 4.3220 4.3221 4.3223 4.3223 4.5965 4.5965 6.3237 6.3237 6.4489 6.4491 6.4499 6.4499 9.7223 9.7223 9.7226 9.7227 10.1679 10.1679 12.9417 12.9417 13.3612 13.3612 14.3983 14.3984 14.3987 14.3987 k = 0.2558 0.1602 0.1171 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -6.2707 -6.2707 -3.9100 -3.9100 -0.7842 -0.7842 0.4709 0.4709 0.4712 0.4713 1.3700 1.3700 1.8206 1.8206 1.8206 1.8206 4.2330 4.2331 4.2333 4.2333 4.5261 4.5261 6.2193 6.2193 6.3637 6.3639 6.3647 6.3647 9.8534 9.8534 9.8537 9.8538 10.2382 10.2382 12.8806 12.8806 13.3142 13.3142 14.3627 14.3627 14.3631 14.3631 k = 0.2442 0.1530 0.1118 ( 3232 PWs) bands (ev): -36.1102 -36.1102 -6.3046 -6.3046 -3.8678 -3.8678 -0.7556 -0.7556 0.4787 0.4787 0.4790 0.4791 1.4222 1.4222 1.8761 1.8761 1.8761 1.8762 4.1480 4.1481 4.1484 4.1484 4.4561 4.4561 6.1130 6.1130 6.2764 6.2765 6.2773 6.2773 9.9821 9.9821 9.9824 9.9825 10.3029 10.3029 12.8302 12.8302 13.2688 13.2688 14.3298 14.3298 14.3302 14.3302 k = 0.2326 0.1457 0.1064 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -6.3372 -6.3372 -3.8274 -3.8274 -0.7261 -0.7261 0.4876 0.4876 0.4879 0.4880 1.4768 1.4768 1.9315 1.9316 1.9316 1.9316 4.0674 4.0676 4.0678 4.0678 4.3865 4.3865 6.0054 6.0054 6.1872 6.1873 6.1881 6.1881 10.1079 10.1079 10.1082 10.1084 10.3608 10.3608 12.7918 12.7918 13.2251 13.2251 14.2996 14.2996 14.3001 14.3001 k = 0.2209 0.1384 0.1011 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -6.3683 -6.3683 -3.7888 -3.7888 -0.6958 -0.6958 0.4975 0.4975 0.4978 0.4979 1.5337 1.5337 1.9864 1.9865 1.9865 1.9865 3.9917 3.9918 3.9921 3.9921 4.3177 4.3177 5.8966 5.8966 6.0964 6.0966 6.0973 6.0973 10.2306 10.2306 10.2309 10.2310 10.4108 10.4108 12.7664 12.7664 13.1831 13.1831 14.2723 14.2723 14.2728 14.2728 k = 0.2093 0.1311 0.0958 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -6.3981 -6.3981 -3.7521 -3.7521 -0.6649 -0.6649 0.5083 0.5083 0.5087 0.5087 1.5930 1.5930 2.0404 2.0404 2.0404 2.0405 3.9213 3.9214 3.9217 3.9217 4.2499 4.2499 5.7871 5.7871 6.0043 6.0044 6.0051 6.0051 10.3496 10.3496 10.3499 10.3501 10.4521 10.4521 12.7547 12.7547 13.1428 13.1428 14.2478 14.2479 14.2484 14.2484 k = 0.1977 0.1238 0.0905 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -6.4264 -6.4264 -3.7174 -3.7174 -0.6336 -0.6336 0.5199 0.5199 0.5203 0.5204 1.6545 1.6545 2.0928 2.0929 2.0929 2.0929 3.8568 3.8569 3.8572 3.8572 4.1831 4.1831 5.6773 5.6773 5.9111 5.9112 5.9118 5.9118 10.4645 10.4645 10.4649 10.4651 10.4843 10.4843 12.7568 12.7568 13.1045 13.1045 14.2263 14.2264 14.2270 14.2270 k = 0.1860 0.1165 0.0852 ( 3223 PWs) bands (ev): -36.1102 -36.1102 -6.4533 -6.4533 -3.6847 -3.6847 -0.6021 -0.6021 0.5323 0.5323 0.5327 0.5328 1.7181 1.7181 2.1432 2.1432 2.1432 2.1432 3.7989 3.7990 3.7993 3.7993 4.1175 4.1175 5.5676 5.5676 5.8170 5.8172 5.8178 5.8178 10.5073 10.5073 10.5751 10.5751 10.5755 10.5756 12.7727 12.7727 13.0681 13.0681 14.2078 14.2078 14.2085 14.2085 k = 0.1744 0.1093 0.0798 ( 3229 PWs) bands (ev): -36.1102 -36.1102 -6.4786 -6.4786 -3.6540 -3.6540 -0.5706 -0.5706 0.5453 0.5453 0.5457 0.5458 1.7838 1.7838 2.1907 2.1907 2.1907 2.1907 3.7482 3.7483 3.7487 3.7487 4.0535 4.0535 5.4582 5.4582 5.7225 5.7226 5.7232 5.7232 10.5218 10.5218 10.6807 10.6807 10.6812 10.6813 12.8014 12.8014 13.0337 13.0337 14.1921 14.1922 14.1929 14.1929 k = 0.1628 0.1020 0.0745 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -6.5024 -6.5024 -3.6253 -3.6253 -0.5393 -0.5393 0.5588 0.5588 0.5592 0.5593 1.8513 1.8513 2.2346 2.2346 2.2346 2.2346 3.7056 3.7058 3.7061 3.7061 3.9909 3.9909 5.3499 5.3499 5.6277 5.6279 5.6284 5.6284 10.5284 10.5284 10.7811 10.7811 10.7816 10.7817 12.8420 12.8420 13.0013 13.0013 14.1793 14.1794 14.1801 14.1801 k = 0.1512 0.0947 0.0692 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -6.5246 -6.5246 -3.5987 -3.5987 -0.5084 -0.5084 0.5726 0.5726 0.5730 0.5731 1.9205 1.9205 2.2742 2.2742 2.2742 2.2742 3.6719 3.6720 3.6723 3.6723 3.9301 3.9301 5.2429 5.2429 5.5330 5.5331 5.5337 5.5337 10.5282 10.5282 10.8759 10.8759 10.8764 10.8765 12.8927 12.8927 12.9710 12.9710 14.1692 14.1693 14.1701 14.1701 k = 0.1395 0.0874 0.0639 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -6.5452 -6.5452 -3.5741 -3.5741 -0.4783 -0.4783 0.5866 0.5866 0.5870 0.5871 1.9910 1.9910 2.3087 2.3087 2.3087 2.3087 3.6476 3.6477 3.6481 3.6481 3.8712 3.8712 5.1379 5.1379 5.4386 5.4387 5.4393 5.4393 10.5226 10.5226 10.9647 10.9647 10.9652 10.9653 12.9428 12.9428 12.9518 12.9518 14.1617 14.1618 14.1626 14.1626 k = 0.1279 0.0801 0.0585 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -6.5643 -6.5643 -3.5516 -3.5516 -0.4492 -0.4492 0.6006 0.6006 0.6010 0.6011 2.0628 2.0628 2.3376 2.3377 2.3377 2.3377 3.6334 3.6335 3.6339 3.6339 3.8141 3.8141 5.0355 5.0355 5.3450 5.3451 5.3456 5.3456 10.5127 10.5127 11.0473 11.0473 11.0478 11.0479 12.9168 12.9168 13.0172 13.0172 14.1567 14.1567 14.1576 14.1576 k = 0.1163 0.0728 0.0532 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -6.5817 -6.5817 -3.5312 -3.5312 -0.4214 -0.4214 0.6144 0.6144 0.6148 0.6149 2.1352 2.1352 2.3606 2.3607 2.3607 2.3607 3.6294 3.6295 3.6299 3.6299 3.7590 3.7590 4.9364 4.9364 5.2524 5.2526 5.2530 5.2530 10.4999 10.4999 11.1232 11.1232 11.1238 11.1238 12.8930 12.8930 13.0870 13.0870 14.1537 14.1538 14.1547 14.1547 k = 0.1047 0.0656 0.0479 ( 3225 PWs) bands (ev): -36.1102 -36.1102 -6.5975 -6.5975 -3.5128 -3.5128 -0.3952 -0.3952 0.6278 0.6278 0.6282 0.6283 2.2079 2.2079 2.3778 2.3778 2.3779 2.3779 3.6354 3.6355 3.6359 3.6359 3.7059 3.7059 4.8415 4.8415 5.1615 5.1616 5.1621 5.1621 10.4853 10.4853 11.1924 11.1924 11.1929 11.1930 12.8714 12.8714 13.1591 13.1591 14.1527 14.1528 14.1537 14.1537 k = 0.0930 0.0583 0.0426 ( 3219 PWs) bands (ev): -36.1102 -36.1102 -6.6117 -6.6117 -3.4964 -3.4964 -0.3708 -0.3708 0.6406 0.6406 0.6411 0.6411 2.2802 2.2802 2.3895 2.3895 2.3896 2.3896 3.6507 3.6508 3.6512 3.6512 3.6549 3.6549 4.7516 4.7516 5.0728 5.0729 5.0734 5.0734 10.4699 10.4699 11.2545 11.2545 11.2551 11.2552 12.8519 12.8519 13.2315 13.2315 14.1532 14.1533 14.1543 14.1543 k = 0.0814 0.0510 0.0373 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -6.6242 -6.6242 -3.4820 -3.4820 -0.3485 -0.3485 0.6526 0.6526 0.6531 0.6531 2.3513 2.3513 2.3965 2.3965 2.3966 2.3966 3.6061 3.6061 3.6742 3.6743 3.6747 3.6747 4.6679 4.6679 4.9870 4.9872 4.9876 4.9876 10.4545 10.4545 11.3095 11.3095 11.3102 11.3102 12.8348 12.8348 13.3020 13.3020 14.1549 14.1549 14.1560 14.1560 k = 0.0698 0.0437 0.0319 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -6.6351 -6.6351 -3.4695 -3.4695 -0.3286 -0.3286 0.6635 0.6635 0.6640 0.6641 2.3997 2.3997 2.3998 2.3998 2.4202 2.4202 3.5596 3.5596 3.7042 3.7043 3.7047 3.7047 4.5915 4.5915 4.9052 4.9053 4.9057 4.9057 10.4399 10.4399 11.3573 11.3573 11.3579 11.3580 12.8199 12.8199 13.3687 13.3687 14.1574 14.1574 14.1585 14.1585 k = 0.0581 0.0364 0.0266 ( 3207 PWs) bands (ev): -36.1103 -36.1103 -6.6443 -6.6443 -3.4591 -3.4591 -0.3113 -0.3113 0.6733 0.6733 0.6738 0.6738 2.4002 2.4002 2.4003 2.4003 2.4854 2.4854 3.5160 3.5160 3.7386 3.7387 3.7391 3.7391 4.5238 4.5238 4.8286 4.8287 4.8291 4.8291 10.4266 10.4266 11.3978 11.3978 11.3984 11.3985 12.8072 12.8072 13.4296 13.4296 14.1603 14.1604 14.1615 14.1615 k = 0.0465 0.0291 0.0213 ( 3204 PWs) bands (ev): -36.1103 -36.1103 -6.6518 -6.6518 -3.4505 -3.4505 -0.2968 -0.2968 0.6815 0.6815 0.6820 0.6821 2.3990 2.3990 2.3991 2.3991 2.5450 2.5450 3.4761 3.4761 3.7748 3.7748 3.7753 3.7753 4.4660 4.4660 4.7591 4.7592 4.7596 4.7596 10.4152 10.4152 11.4309 11.4309 11.4315 11.4316 12.7969 12.7969 13.4827 13.4827 14.1633 14.1634 14.1645 14.1645 k = 0.0349 0.0219 0.0160 ( 3192 PWs) bands (ev): -36.1103 -36.1103 -6.6576 -6.6576 -3.4439 -3.4439 -0.2853 -0.2853 0.6881 0.6881 0.6887 0.6887 2.3971 2.3971 2.3972 2.3972 2.5966 2.5966 3.4411 3.4411 3.8096 3.8096 3.8101 3.8101 4.4194 4.4194 4.6992 4.6992 4.6996 4.6996 10.4059 10.4059 11.4566 11.4566 11.4573 11.4573 12.7888 12.7888 13.5262 13.5262 14.1661 14.1661 14.1673 14.1673 k = 0.0233 0.0146 0.0106 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6618 -6.6618 -3.4391 -3.4391 -0.2770 -0.2770 0.6930 0.6930 0.6935 0.6935 2.3951 2.3951 2.3952 2.3952 2.6372 2.6372 3.4133 3.4133 3.8391 3.8392 3.8397 3.8397 4.3852 4.3852 4.6521 4.6521 4.6525 4.6525 10.3991 10.3991 11.4750 11.4750 11.4757 11.4757 12.7831 12.7831 13.5586 13.5586 14.1682 14.1682 14.1694 14.1694 k = 0.0116 0.0073 0.0053 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6643 -6.6643 -3.4363 -3.4363 -0.2720 -0.2720 0.6960 0.6960 0.6965 0.6965 2.3937 2.3937 2.3938 2.3938 2.6634 2.6634 3.3950 3.3950 3.8593 3.8593 3.8598 3.8598 4.3643 4.3643 4.6216 4.6216 4.6220 4.6220 10.3950 10.3950 11.4860 11.4860 11.4867 11.4867 12.7796 12.7796 13.5785 13.5785 14.1696 14.1696 14.1708 14.1708 k = 0.0000 0.0000 0.0000 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6652 -6.6652 -3.4354 -3.4354 -0.2703 -0.2703 0.6969 0.6969 0.6975 0.6975 2.3932 2.3932 2.3933 2.3933 2.6725 2.6725 3.3886 3.3886 3.8665 3.8665 3.8670 3.8670 4.3572 4.3572 4.6110 4.6110 4.6114 4.6114 10.3936 10.3936 11.4897 11.4897 11.4904 11.4904 12.7784 12.7784 13.5852 13.5852 14.1701 14.1701 14.1713 14.1713 k = 0.0000 0.0000 0.0000 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6652 -6.6652 -3.4354 -3.4354 -0.2703 -0.2703 0.6969 0.6969 0.6975 0.6975 2.3932 2.3932 2.3933 2.3933 2.6725 2.6725 3.3886 3.3886 3.8665 3.8665 3.8670 3.8670 4.3572 4.3572 4.6110 4.6110 4.6114 4.6114 10.3936 10.3936 11.4897 11.4897 11.4904 11.4904 12.7784 12.7784 13.5852 13.5852 14.1701 14.1701 14.1713 14.1713 k = 0.0078-0.0038-0.0119 ( 3187 PWs) bands (ev): -36.1103 -36.1103 -6.6644 -6.6644 -3.4367 -3.4367 -0.2724 -0.2724 0.6947 0.6947 0.6973 0.6974 2.3947 2.3947 2.3966 2.3966 2.6700 2.6700 3.3815 3.3815 3.8631 3.8632 3.8672 3.8673 4.3602 4.3602 4.6173 4.6173 4.6241 4.6242 10.3931 10.3931 11.4834 11.4839 11.4843 11.4847 12.7725 12.7726 13.5761 13.5764 14.1766 14.1767 14.1832 14.1833 k = 0.0157-0.0076-0.0238 ( 3185 PWs) bands (ev): -36.1103 -36.1103 -6.6619 -6.6619 -3.4407 -3.4407 -0.2787 -0.2787 0.6873 0.6874 0.6976 0.6977 2.3984 2.3985 2.4065 2.4066 2.6630 2.6631 3.3604 3.3605 3.8538 3.8539 3.8690 3.8692 4.3688 4.3688 4.6358 4.6358 4.6613 4.6614 10.3914 10.3915 11.4636 11.4642 11.4682 11.4689 12.7556 12.7557 13.5512 13.5518 14.1941 14.1941 14.2183 14.2184 k = 0.0235-0.0114-0.0357 ( 3189 PWs) bands (ev): -36.1103 -36.1103 -6.6579 -6.6579 -3.4472 -3.4472 -0.2892 -0.2892 0.6753 0.6754 0.6983 0.6984 2.4025 2.4026 2.4226 2.4227 2.6535 2.6536 3.3266 3.3267 3.8419 3.8422 3.8731 3.8733 4.3820 4.3820 4.6663 4.6663 4.7185 4.7186 10.3884 10.3885 11.4292 11.4299 11.4436 11.4444 12.7297 12.7298 13.5154 13.5161 14.2212 14.2212 14.2709 14.2710 k = 0.0313-0.0152-0.0476 ( 3195 PWs) bands (ev): -36.1103 -36.1103 -6.6522 -6.6522 -3.4564 -3.4564 -0.3039 -0.3038 0.6591 0.6593 0.6996 0.6998 2.4035 2.4036 2.4443 2.4444 2.6447 2.6449 3.2821 3.2822 3.8308 3.8310 3.8804 3.8807 4.3986 4.3987 4.7084 4.7085 4.7910 4.7911 10.3835 10.3836 11.3797 11.3804 11.4122 11.4130 12.6971 12.6973 13.4732 13.4741 14.2557 14.2558 14.3357 14.3358 k = 0.0391-0.0190-0.0595 ( 3199 PWs) bands (ev): -36.1103 -36.1103 -6.6449 -6.6449 -3.4682 -3.4682 -0.3227 -0.3226 0.6395 0.6397 0.7017 0.7019 2.3968 2.3970 2.4705 2.4706 2.6410 2.6412 3.2304 3.2305 3.8222 3.8225 3.8918 3.8921 4.4178 4.4180 4.7611 4.7612 4.8748 4.8749 10.3760 10.3762 11.3155 11.3161 11.3754 11.3763 12.6603 12.6605 13.4285 13.4294 14.2951 14.2952 14.4087 14.4088 k = 0.0470-0.0228-0.0714 ( 3197 PWs) bands (ev): -36.1103 -36.1103 -6.6360 -6.6360 -3.4824 -3.4824 -0.3455 -0.3455 0.6169 0.6172 0.7050 0.7052 2.3787 2.3789 2.4997 2.4998 2.6454 2.6457 3.1756 3.1757 3.8172 3.8175 3.9077 3.9081 4.4393 4.4394 4.8230 4.8231 4.9667 4.9668 10.3649 10.3651 11.2378 11.2384 11.3349 11.3358 12.6207 12.6210 13.3834 13.3844 14.3370 14.3371 14.4871 14.4873 k = 0.0548-0.0266-0.0833 ( 3207 PWs) bands (ev): -36.1102 -36.1102 -6.6255 -6.6255 -3.4990 -3.4990 -0.3725 -0.3724 0.5923 0.5925 0.7096 0.7098 2.3485 2.3487 2.5295 2.5296 2.6577 2.6579 3.1232 3.1234 3.8159 3.8162 3.9285 3.9289 4.4627 4.4629 4.8929 4.8930 5.0644 5.0645 10.3486 10.3488 11.1489 11.1494 11.2920 11.2930 12.5793 12.5795 13.3398 13.3408 14.3790 14.3792 14.5692 14.5695 k = 0.0626-0.0304-0.0952 ( 3205 PWs) bands (ev): -36.1102 -36.1102 -6.6134 -6.6134 -3.5180 -3.5180 -0.4033 -0.4032 0.5661 0.5664 0.7158 0.7160 2.3079 2.3081 2.5554 2.5555 2.6746 2.6748 3.0807 3.0808 3.8183 3.8186 3.9542 3.9545 4.4881 4.4884 4.9692 4.9694 5.1662 5.1663 10.3251 10.3253 11.0518 11.0523 11.2484 11.2494 12.5362 12.5364 13.2986 13.2997 14.4195 14.4197 14.6538 14.6542 k = 0.0704-0.0342-0.1071 ( 3199 PWs) bands (ev): -36.1102 -36.1102 -6.5998 -6.5998 -3.5392 -3.5392 -0.4379 -0.4378 0.5393 0.5395 0.7238 0.7240 2.2597 2.2599 2.5689 2.5691 2.6946 2.6947 3.0564 3.0566 3.8242 3.8245 3.9847 3.9850 4.5156 4.5158 5.0509 5.0511 5.2709 5.2710 10.2916 10.2918 10.9505 10.9510 11.2055 11.2065 12.4912 12.4915 13.2607 13.2617 14.4567 14.4570 14.7402 14.7408 k = 0.0783-0.0380-0.1190 ( 3203 PWs) bands (ev): -36.1102 -36.1102 -6.5846 -6.5846 -3.5626 -3.5626 -0.4761 -0.4760 0.5122 0.5125 0.7336 0.7339 2.2060 2.2061 2.5596 2.5597 2.7205 2.7206 3.0569 3.0571 3.8334 3.8337 4.0201 4.0204 4.5450 4.5453 5.1369 5.1372 5.3774 5.3775 10.2447 10.2450 10.8494 10.8497 11.1646 11.1657 12.4443 12.4447 13.2263 13.2274 14.4896 14.4900 14.8279 14.8286 k = 0.0861-0.0418-0.1309 ( 3207 PWs) bands (ev): -36.1102 -36.1102 -6.5679 -6.5679 -3.5880 -3.5880 -0.5177 -0.5176 0.4855 0.4858 0.7453 0.7456 2.1484 2.1485 2.5252 2.5254 2.7537 2.7539 3.0815 3.0817 3.8457 3.8460 4.0603 4.0606 4.5764 4.5767 5.2263 5.2266 5.4850 5.4850 10.1814 10.1816 10.7527 10.7530 11.1271 11.1282 12.3954 12.3957 13.1957 13.1968 14.5172 14.5176 14.9163 14.9171 k = 0.0939-0.0456-0.1428 ( 3205 PWs) bands (ev): -36.1102 -36.1102 -6.5497 -6.5497 -3.6153 -3.6153 -0.5625 -0.5624 0.4595 0.4598 0.7590 0.7592 2.0881 2.0881 2.4729 2.4731 2.7923 2.7925 3.1245 3.1247 3.8608 3.8612 4.1053 4.1056 4.6096 4.6100 5.3183 5.3186 5.5928 5.5929 10.0994 10.0997 10.6636 10.6638 11.0938 11.0950 12.3444 12.3447 13.1689 13.1699 14.5391 14.5395 15.0048 15.0057 k = 0.1017-0.0493-0.1547 ( 3201 PWs) bands (ev): -36.1102 -36.1102 -6.5300 -6.5300 -3.6444 -3.6444 -0.6102 -0.6101 0.4346 0.4349 0.7745 0.7747 2.0260 2.0261 2.4105 2.4107 2.8337 2.8340 3.1798 3.1800 3.8786 3.8790 4.1552 4.1554 4.6445 4.6449 5.4122 5.4125 5.7004 5.7005 9.9994 9.9996 10.5827 10.5829 11.0654 11.0666 12.2917 12.2921 13.1457 13.1467 14.5549 14.5553 15.0924 15.0935 k = 0.1096-0.0531-0.1667 ( 3201 PWs) bands (ev): -36.1102 -36.1102 -6.5089 -6.5088 -3.6751 -3.6751 -0.6606 -0.6605 0.4108 0.4111 0.7917 0.7919 1.9629 1.9630 2.3430 2.3432 2.8770 2.8772 3.2427 3.2429 3.8989 3.8993 4.2101 4.2102 4.6808 4.6813 5.5073 5.5077 5.8071 5.8071 9.8844 9.8846 10.5085 10.5087 11.0418 11.0429 12.2379 12.2382 13.1259 13.1268 14.5647 14.5651 15.1776 15.1787 k = 0.1174-0.0569-0.1786 ( 3199 PWs) bands (ev): -36.1102 -36.1102 -6.4863 -6.4863 -3.7072 -3.7072 -0.7133 -0.7132 0.3884 0.3887 0.8105 0.8107 1.8994 1.8995 2.2738 2.2740 2.9212 2.9215 3.3104 3.3106 3.9216 3.9219 4.2699 4.2700 4.7185 4.7191 5.6030 5.6034 5.9122 5.9122 9.7585 9.7587 10.4388 10.4390 11.0223 11.0234 12.1834 12.1838 13.1093 13.1102 14.5686 14.5690 15.2576 15.2589 k = 0.1252-0.0607-0.1905 ( 3197 PWs) bands (ev): -36.1102 -36.1102 -6.4623 -6.4623 -3.7407 -3.7406 -0.7681 -0.7680 0.3673 0.3675 0.8306 0.8308 1.8361 1.8361 2.2049 2.2051 2.9662 2.9664 3.3807 3.3809 3.9463 3.9467 4.3347 4.3348 4.7572 4.7578 5.6988 5.6991 6.0151 6.0152 9.6258 9.6260 10.3715 10.3718 11.0061 11.0071 12.1291 12.1295 13.0957 13.0965 14.5669 14.5674 15.3275 15.3289 k = 0.1330-0.0645-0.2024 ( 3197 PWs) bands (ev): -36.1102 -36.1102 -6.4371 -6.4371 -3.7752 -3.7752 -0.8247 -0.8246 0.3473 0.3476 0.8516 0.8517 1.7734 1.7734 2.1378 2.1380 3.0116 3.0118 3.4522 3.4523 3.9731 3.9734 4.4046 4.4047 4.7968 4.7974 5.7938 5.7942 6.1154 6.1154 9.4898 9.4900 10.3055 10.3057 10.9916 10.9926 12.0758 12.0762 13.0849 13.0857 14.5602 14.5606 15.3786 15.3801 k = 0.1409-0.0683-0.2143 ( 3197 PWs) bands (ev): -36.1102 -36.1102 -6.4105 -6.4105 -3.8108 -3.8108 -0.8827 -0.8826 0.3283 0.3285 0.8730 0.8732 1.7119 1.7119 2.0737 2.0739 3.0574 3.0576 3.5238 3.5240 4.0017 4.0020 4.4792 4.4793 4.8370 4.8376 5.8876 5.8880 6.2122 6.2122 9.3533 9.3535 10.2402 10.2404 10.9776 10.9785 12.0242 12.0246 13.0769 13.0777 14.5489 14.5494 15.3994 15.4008 k = 0.1487-0.0721-0.2262 ( 3195 PWs) bands (ev): -36.1102 -36.1102 -6.3828 -6.3828 -3.8471 -3.8471 -0.9420 -0.9419 0.3100 0.3103 0.8943 0.8944 1.6523 1.6523 2.0136 2.0138 3.1034 3.1036 3.5948 3.5950 4.0320 4.0323 4.5582 4.5584 4.8777 4.8784 5.9792 5.9797 6.3049 6.3050 9.2187 9.2190 10.1754 10.1756 10.9624 10.9633 11.9753 11.9757 13.0715 13.0723 14.5337 14.5342 15.3845 15.3857 k = 0.1565-0.0759-0.2381 ( 3191 PWs) bands (ev): -36.1102 -36.1102 -6.3538 -6.3538 -3.8841 -3.8840 -1.0021 -1.0021 0.2921 0.2924 0.9144 0.9145 1.5954 1.5955 1.9583 1.9585 3.1496 3.1499 3.6647 3.6648 4.0637 4.0640 4.6409 4.6411 4.9192 4.9199 6.0680 6.0685 6.3929 6.3930 9.0881 9.0883 10.1116 10.1117 10.9448 10.9457 11.9297 11.9301 13.0689 13.0696 14.5153 14.5158 15.3416 15.3426 k = 0.1644-0.0797-0.2500 ( 3195 PWs) bands (ev): -36.1102 -36.1102 -6.3238 -6.3238 -3.9214 -3.9214 -1.0630 -1.0629 0.2743 0.2745 0.9321 0.9322 1.5425 1.5426 1.9087 1.9089 3.1960 3.1962 3.7331 3.7332 4.0966 4.0969 4.7259 4.7262 4.9620 4.9628 6.1529 6.1535 6.4755 6.4756 8.9633 8.9635 10.0490 10.0491 10.9234 10.9243 11.8881 11.8884 13.0689 13.0696 14.4942 14.4947 15.2826 15.2834 k = 0.1722-0.0835-0.2619 ( 3193 PWs) bands (ev): -36.1102 -36.1102 -6.2927 -6.2927 -3.9590 -3.9590 -1.1243 -1.1242 0.2561 0.2563 0.9456 0.9457 1.4953 1.4954 1.8655 1.8656 3.2424 3.2427 3.7999 3.8001 4.1305 4.1308 4.8104 4.8107 5.0082 5.0089 6.2329 6.2335 6.5522 6.5523 8.8459 8.8462 9.9882 9.9883 10.8974 10.8982 11.8508 11.8511 13.0716 13.0723 14.4710 14.4715 15.2158 15.2165 k = 0.1800-0.0873-0.2738 ( 3199 PWs) bands (ev): -36.1102 -36.1102 -6.2606 -6.2606 -3.9967 -3.9967 -1.1858 -1.1857 0.2372 0.2374 0.9526 0.9526 1.4560 1.4560 1.8294 1.8295 3.2889 3.2891 3.8651 3.8652 4.1650 4.1653 4.8895 4.8897 5.0618 5.0625 6.3066 6.3072 6.6227 6.6228 8.7376 8.7379 9.9299 9.9299 10.8661 10.8668 11.8180 11.8183 13.0770 13.0776 14.4464 14.4469 15.1463 15.1469 k = 0.1878-0.0911-0.2857 ( 3195 PWs) bands (ev): -36.1102 -36.1102 -6.2277 -6.2277 -4.0342 -4.0341 -1.2474 -1.2473 0.2172 0.2174 0.9505 0.9505 1.4268 1.4269 1.8009 1.8010 3.3353 3.3355 3.9287 3.9288 4.1998 4.2001 4.9559 4.9561 5.1291 5.1296 6.3725 6.3731 6.6871 6.6871 8.6396 8.6399 9.8747 9.8747 10.8292 10.8298 11.7896 11.7898 13.0850 13.0856 14.4206 14.4211 15.0770 15.0776 k = 0.1957-0.0949-0.2976 ( 3195 PWs) bands (ev): -36.1102 -36.1102 -6.1940 -6.1940 -4.0713 -4.0713 -1.3087 -1.3086 0.1958 0.1959 0.9374 0.9375 1.4097 1.4098 1.7808 1.7808 3.3816 3.3818 3.9908 3.9910 4.2344 4.2347 5.0063 5.0066 5.2124 5.2127 6.4290 6.4295 6.7457 6.7458 8.5527 8.5530 9.8234 9.8235 10.7867 10.7873 11.7649 11.7652 13.0955 13.0960 14.3938 14.3944 15.0100 15.0105 k = 0.2035-0.0987-0.3095 ( 3197 PWs) bands (ev): -36.1102 -36.1102 -6.1597 -6.1597 -4.1079 -4.1079 -1.3698 -1.3697 0.1727 0.1728 0.9131 0.9132 1.4047 1.4048 1.7692 1.7693 3.4275 3.4277 4.0516 4.0518 4.2682 4.2686 5.0438 5.0442 5.3076 5.3077 6.4745 6.4750 6.7994 6.7996 8.4773 8.4777 9.7769 9.7771 10.7392 10.7397 11.7435 11.7438 13.1081 13.1085 14.3662 14.3668 14.9469 14.9474 k = 0.2113-0.1025-0.3214 ( 3199 PWs) bands (ev): -36.1102 -36.1102 -6.1248 -6.1248 -4.1437 -4.1437 -1.4303 -1.4302 0.1477 0.1478 0.8790 0.8791 1.4105 1.4106 1.7666 1.7666 3.4730 3.4732 4.1112 4.1113 4.3007 4.3011 5.0727 5.0731 5.4097 5.4097 6.5082 6.5087 6.8491 6.8493 8.4128 8.4133 9.7362 9.7365 10.6870 10.6875 11.7244 11.7247 13.1225 13.1229 14.3375 14.3380 14.8891 14.8897 k = 0.2191-0.1063-0.3333 ( 3205 PWs) bands (ev): -36.1102 -36.1102 -6.0896 -6.0896 -4.1786 -4.1786 -1.4902 -1.4901 0.1208 0.1209 0.8373 0.8374 1.4248 1.4249 1.7729 1.7730 3.5177 3.5179 4.1695 4.1696 4.3313 4.3316 5.0958 5.0963 5.5152 5.5154 6.5301 6.5305 6.8955 6.8958 8.3582 8.3587 9.7022 9.7025 10.6309 10.6314 11.7070 11.7073 13.1382 13.1385 14.3073 14.3078 14.8379 14.8385 k = 0.2270-0.1101-0.3452 ( 3211 PWs) bands (ev): -36.1102 -36.1102 -6.0541 -6.0541 -4.2123 -4.2123 -1.5494 -1.5493 0.0918 0.0919 0.7904 0.7906 1.4453 1.4454 1.7881 1.7882 3.5613 3.5615 4.2262 4.2263 4.3592 4.3595 5.1148 5.1152 5.6223 5.6225 6.5415 6.5420 6.9387 6.9390 8.3114 8.3120 9.6758 9.6762 10.5716 10.5720 11.6904 11.6908 13.1545 13.1547 14.2754 14.2758 14.7941 14.7946 k = 0.2348-0.1139-0.3571 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -6.0186 -6.0186 -4.2446 -4.2446 -1.6076 -1.6076 0.0609 0.0610 0.7402 0.7404 1.4705 1.4706 1.8117 1.8118 3.6033 3.6035 4.2804 4.2805 4.3848 4.3850 5.1311 5.1316 5.7294 5.7297 6.5447 6.5451 6.9784 6.9788 8.2701 8.2707 9.6577 9.6583 10.5098 10.5102 11.6741 11.6745 13.1706 13.1707 14.2416 14.2420 14.7578 14.7582 k = 0.2426-0.1177-0.3690 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -5.9832 -5.9832 -4.2752 -4.2752 -1.6649 -1.6649 0.0282 0.0283 0.6882 0.6884 1.4994 1.4996 1.8430 1.8431 3.6431 3.6433 4.3286 4.3287 4.4105 4.4106 5.1463 5.1468 5.8354 5.8357 6.5421 6.5425 7.0142 7.0147 8.2318 8.2325 9.6486 9.6491 10.4461 10.4464 11.6574 11.6579 13.1855 13.1856 14.2062 14.2065 14.7284 14.7288 k = 0.2504-0.1215-0.3809 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -5.9481 -5.9481 -4.3040 -4.3040 -1.7212 -1.7211 -0.0062 -0.0061 0.6353 0.6355 1.5316 1.5318 1.8813 1.8815 3.6799 3.6801 4.3626 4.3630 4.4435 4.4437 5.1620 5.1625 5.9391 5.9395 6.5363 6.5367 7.0457 7.0463 8.1945 8.1952 9.6483 9.6490 10.3811 10.3813 11.6401 11.6406 13.1983 13.1983 14.1699 14.1701 14.7048 14.7051 k = 0.2583-0.1253-0.3928 ( 3211 PWs) bands (ev): -36.1102 -36.1102 -5.9136 -5.9136 -4.3307 -4.3306 -1.7763 -1.7762 -0.0420 -0.0419 0.5822 0.5825 1.5669 1.5670 1.9258 1.9260 3.7124 3.7126 4.3779 4.3783 4.4887 4.4890 5.1799 5.1803 6.0393 6.0398 6.5295 6.5299 7.0725 7.0731 8.1565 8.1573 9.6569 9.6576 10.3153 10.3155 11.6217 11.6223 13.2078 13.2079 14.1336 14.1336 14.6854 14.6856 k = 0.2661-0.1291-0.4047 ( 3211 PWs) bands (ev): -36.1102 -36.1102 -5.8799 -5.8799 -4.3549 -4.3549 -1.8301 -1.8300 -0.0790 -0.0790 0.5295 0.5297 1.6050 1.6052 1.9757 1.9759 3.7390 3.7392 4.3802 4.3806 4.5413 4.5416 5.2010 5.2014 6.1347 6.1351 6.5232 6.5238 7.0943 7.0949 8.1170 8.1178 9.6734 9.6742 10.2491 10.2494 11.6021 11.6028 13.2132 13.2133 14.0981 14.0981 14.6687 14.6689 k = 0.2739-0.1329-0.4166 ( 3211 PWs) bands (ev): -36.1102 -36.1102 -5.8473 -5.8473 -4.3765 -4.3765 -1.8826 -1.8826 -0.1170 -0.1170 0.4774 0.4777 1.6461 1.6462 2.0304 2.0305 3.7575 3.7577 4.3757 4.3761 4.5969 4.5972 5.2264 5.2268 6.2232 6.2236 6.5194 6.5201 7.1110 7.1117 8.0758 8.0765 9.6969 9.6977 10.1832 10.1834 11.5809 11.5817 13.2136 13.2137 14.0642 14.0644 14.6538 14.6539 k = 0.2817-0.1367-0.4285 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.8160 -5.8160 -4.3952 -4.3952 -1.9338 -1.9337 -0.1557 -0.1557 0.4263 0.4266 1.6899 1.6900 2.0892 2.0894 3.7655 3.7656 4.3693 4.3696 4.6539 4.6542 5.2563 5.2566 6.3011 6.3014 6.5209 6.5218 7.1226 7.1233 8.0333 8.0340 9.7261 9.7270 10.1177 10.1180 11.5582 11.5590 13.2085 13.2087 14.0323 14.0326 14.6400 14.6402 k = 0.2896-0.1405-0.4404 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -5.7863 -5.7863 -4.4108 -4.4108 -1.9835 -1.9835 -0.1949 -0.1949 0.3764 0.3766 1.7362 1.7364 2.1517 2.1519 3.7605 3.7607 4.3652 4.3654 4.7116 4.7119 5.2904 5.2908 6.3611 6.3611 6.5340 6.5351 7.1288 7.1295 7.9906 7.9914 9.7596 9.7605 10.0532 10.0534 11.5337 11.5346 13.1978 13.1980 14.0024 14.0028 14.6271 14.6273 k = 0.2974-0.1443-0.4523 ( 3217 PWs) bands (ev): -36.1102 -36.1102 -5.7585 -5.7585 -4.4230 -4.4230 -2.0318 -2.0317 -0.2344 -0.2344 0.3278 0.3280 1.7850 1.7851 2.2176 2.2178 3.7411 3.7413 4.3666 4.3668 4.7697 4.7700 5.3284 5.3287 6.3933 6.3936 6.5669 6.5683 7.1293 7.1300 7.9494 7.9501 9.7958 9.7967 9.9899 9.9901 11.5072 11.5082 13.1818 13.1820 13.9741 13.9745 14.6145 14.6147 k = 0.3052-0.1480-0.4642 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.7329 -5.7328 -4.4316 -4.4316 -2.0785 -2.0784 -0.2739 -0.2739 0.2806 0.2808 1.8358 1.8359 2.2864 2.2866 3.7076 3.7077 4.3751 4.3753 4.8281 4.8284 5.3694 5.3698 6.3996 6.4001 6.6171 6.6185 7.1232 7.1239 7.9114 7.9120 9.8333 9.8343 9.9281 9.9283 11.4787 11.4798 13.1611 13.1614 13.9468 13.9473 14.6016 14.6018 k = 0.3131-0.1518-0.4762 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.7095 -5.7095 -4.4365 -4.4365 -2.1236 -2.1236 -0.3133 -0.3133 0.2350 0.2352 1.8882 1.8883 2.3580 2.3582 3.6617 3.6618 4.3908 4.3909 4.8866 4.8869 5.4128 5.4131 6.3899 6.3904 6.6737 6.6751 7.1097 7.1104 7.8787 7.8792 9.8669 9.8671 9.8720 9.8730 11.4480 11.4491 13.1368 13.1370 13.9198 13.9203 14.5876 14.5878 k = 0.3209-0.1556-0.4881 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6888 -5.6888 -4.4375 -4.4375 -2.1671 -2.1671 -0.3525 -0.3524 0.1910 0.1912 1.9417 1.9419 2.4321 2.4324 3.6063 3.6064 4.4124 4.4125 4.9450 4.9453 5.4577 5.4580 6.3698 6.3703 6.7307 6.7321 7.0878 7.0885 7.8529 7.8533 9.8101 9.8103 9.9069 9.9079 11.4148 11.4159 13.1098 13.1101 13.8924 13.8930 14.5720 14.5722 k = 0.3287-0.1594-0.5000 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.6707 -5.6706 -4.4347 -4.4346 -2.2090 -2.2089 -0.3912 -0.3911 0.1486 0.1488 1.9957 1.9959 2.5086 2.5088 3.5448 3.5449 4.4385 4.4386 5.0032 5.0035 5.5032 5.5036 6.3413 6.3418 6.7861 6.7875 7.0569 7.0576 7.8350 7.8353 9.7546 9.7547 9.9403 9.9413 11.3789 11.3801 13.0815 13.0817 13.8641 13.8647 14.5548 14.5551 k = 0.3365-0.1632-0.5119 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6553 -5.6553 -4.4280 -4.4280 -2.2491 -2.2491 -0.4292 -0.4292 0.1080 0.1082 2.0493 2.0495 2.5872 2.5874 3.4804 3.4804 4.4675 4.4676 5.0611 5.0614 5.5486 5.5489 6.3053 6.3058 6.8392 6.8405 7.0175 7.0181 7.8251 7.8253 9.7016 9.7017 9.9701 9.9710 11.3403 11.3415 13.0528 13.0531 13.8345 13.8351 14.5368 14.5371 k = 0.3444-0.1670-0.5238 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6426 -5.6426 -4.4177 -4.4176 -2.2876 -2.2875 -0.4666 -0.4665 0.0691 0.0693 2.1014 2.1016 2.6679 2.6681 3.4160 3.4161 4.4982 4.4983 5.1183 5.1186 5.5927 5.5931 6.2625 6.2630 6.8884 6.8898 6.9724 6.9731 7.8222 7.8224 9.6514 9.6515 9.9952 9.9962 11.2985 11.2998 13.0249 13.0251 13.8034 13.8041 14.5196 14.5198 k = 0.3522-0.1708-0.5357 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6325 -5.6325 -4.4039 -4.4038 -2.3243 -2.3242 -0.5031 -0.5031 0.0321 0.0322 2.1506 2.1508 2.7504 2.7507 3.3548 3.3549 4.5297 4.5298 5.1748 5.1751 5.6344 5.6348 6.2135 6.2140 6.9021 6.9026 6.9558 6.9567 7.8248 7.8250 9.6042 9.6044 10.0149 10.0159 11.2536 11.2549 12.9987 12.9988 13.7707 13.7714 14.5053 14.5055 k = 0.3600-0.1746-0.5476 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6248 -5.6248 -4.3869 -4.3868 -2.3592 -2.3591 -0.5387 -0.5386 -0.0032 -0.0030 2.1949 2.1951 2.8347 2.8350 3.2998 3.2999 4.5612 4.5613 5.2300 5.2303 5.6721 5.6725 6.1594 6.1599 6.8509 6.8512 6.9992 7.0003 7.8312 7.8313 9.5602 9.5604 10.0287 10.0297 11.2052 11.2065 12.9747 12.9749 13.7363 13.7370 14.4963 14.4966 k = 0.3678-0.1784-0.5595 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.6194 -5.6194 -4.3671 -4.3671 -2.3923 -2.3922 -0.5732 -0.5731 -0.0366 -0.0365 2.2322 2.2324 2.9205 2.9208 3.2545 3.2546 4.5921 4.5922 5.2836 5.2839 5.7038 5.7041 6.1015 6.1020 6.7926 6.7928 7.0479 7.0490 7.8397 7.8399 9.5196 9.5199 10.0364 10.0373 11.1533 11.1545 12.9536 12.9537 13.7004 13.7010 14.4952 14.4954 k = 0.3757-0.1822-0.5714 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.6160 -5.6160 -4.3450 -4.3450 -2.4236 -2.4235 -0.6065 -0.6064 -0.0682 -0.0680 2.2600 2.2602 3.0077 3.0080 3.2222 3.2223 4.6219 4.6221 5.3348 5.3352 5.7266 5.7268 6.0417 6.0422 6.7352 6.7354 7.0970 7.0981 7.8490 7.8492 9.4827 9.4829 10.0377 10.0387 11.0977 11.0989 12.9355 12.9356 13.6630 13.6636 14.5039 14.5041 k = 0.3835-0.1860-0.5833 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6144 -5.6143 -4.3210 -4.3209 -2.4530 -2.4529 -0.6385 -0.6385 -0.0978 -0.0977 2.2760 2.2762 3.0954 3.0956 3.2064 3.2065 4.6503 4.6504 5.3826 5.3830 5.7368 5.7369 5.9828 5.9833 6.6828 6.6829 7.1456 7.1467 7.8581 7.8584 9.4494 9.4497 10.0331 10.0341 11.0386 11.0397 12.9206 12.9206 13.6244 13.6250 14.5242 14.5243 k = 0.6165 0.1272-0.3544 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6144 -5.6143 -4.3210 -4.3209 -2.4530 -2.4529 -0.6385 -0.6385 -0.0978 -0.0977 2.2760 2.2762 3.0954 3.0956 3.2064 3.2065 4.6503 4.6504 5.3826 5.3830 5.7368 5.7369 5.9828 5.9833 6.6828 6.6829 7.1456 7.1467 7.8581 7.8584 9.4494 9.4497 10.0331 10.0341 11.0386 11.0397 12.9206 12.9206 13.6244 13.6250 14.5242 14.5243 k = 0.6087 0.1396-0.3544 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.6141 -5.6141 -4.2957 -4.2957 -2.4803 -2.4803 -0.6690 -0.6690 -0.1254 -0.1253 2.2790 2.2792 3.1764 3.1765 3.2153 3.2154 4.6765 4.6767 5.4246 5.4251 5.7309 5.7310 5.9286 5.9290 6.6391 6.6392 7.1931 7.1942 7.8665 7.8668 9.4202 9.4204 10.0232 10.0241 10.9766 10.9776 12.9087 12.9088 13.5852 13.5858 14.5567 14.5568 k = 0.6010 0.1520-0.3544 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.6151 -5.6151 -4.2696 -4.2695 -2.5059 -2.5058 -0.6981 -0.6980 -0.1512 -0.1510 2.2697 2.2699 3.2156 3.2159 3.2840 3.2844 4.7004 4.7006 5.4570 5.4575 5.7090 5.7094 5.8808 5.8812 6.6067 6.6068 7.2392 7.2403 7.8739 7.8742 9.3947 9.3950 10.0086 10.0094 10.9115 10.9125 12.8996 12.8997 13.5455 13.5461 14.6022 14.6023 k = 0.5932 0.1644-0.3544 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.6170 -5.6169 -4.2430 -4.2430 -2.5295 -2.5295 -0.7255 -0.7255 -0.1750 -0.1749 2.2498 2.2500 3.2508 3.2510 3.3735 3.3739 4.7217 4.7219 5.4715 5.4720 5.6797 5.6802 5.8382 5.8387 6.5875 6.5877 7.2834 7.2844 7.8804 7.8808 9.3730 9.3733 9.9903 9.9912 10.8437 10.8447 12.8930 12.8932 13.5058 13.5064 14.6606 14.6607 k = 0.5854 0.1768-0.3544 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6195 -5.6195 -4.2165 -4.2165 -2.5513 -2.5513 -0.7514 -0.7514 -0.1970 -0.1969 2.2222 2.2223 3.2973 3.2976 3.4654 3.4658 4.7398 4.7400 5.4571 5.4574 5.6544 5.6549 5.8018 5.8023 6.5815 6.5816 7.3248 7.3258 7.8864 7.8869 9.3549 9.3552 9.9696 9.9704 10.7738 10.7747 12.8887 12.8889 13.4665 13.4670 14.7316 14.7317 k = 0.5777 0.1892-0.3544 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.6225 -5.6225 -4.1905 -4.1905 -2.5712 -2.5712 -0.7755 -0.7755 -0.2171 -0.2170 2.1896 2.1897 3.3538 3.3540 3.5582 3.5586 4.7541 4.7543 5.4139 5.4140 5.6257 5.6262 5.7814 5.7820 6.5868 6.5870 7.3627 7.3636 7.8925 7.8929 9.3402 9.3405 9.9477 9.9484 10.7025 10.7033 12.8863 12.8865 13.4281 13.4286 14.8143 14.8144 k = 0.5699 0.2016-0.3544 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.6258 -5.6258 -4.1654 -4.1654 -2.5892 -2.5892 -0.7978 -0.7977 -0.2352 -0.2352 2.1547 2.1548 3.4179 3.4181 3.6513 3.6517 4.7636 4.7639 5.3543 5.3545 5.5773 5.5778 5.7848 5.7853 6.6009 6.6011 7.3960 7.3970 7.8991 7.8996 9.3284 9.3288 9.9260 9.9267 10.6304 10.6312 12.8856 12.8859 13.3909 13.3914 14.9077 14.9078 k = 0.5621 0.2140-0.3544 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.6291 -5.6291 -4.1418 -4.1417 -2.6053 -2.6053 -0.8181 -0.8180 -0.2515 -0.2514 2.1195 2.1196 3.4875 3.4878 3.7443 3.7447 4.7670 4.7673 5.2894 5.2898 5.5117 5.5122 5.8033 5.8037 6.6209 6.6211 7.4241 7.4250 7.9070 7.9075 9.3193 9.3196 9.9062 9.9068 10.5585 10.5592 12.8865 12.8868 13.3556 13.3560 15.0104 15.0105 k = 0.5544 0.2264-0.3544 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6324 -5.6324 -4.1198 -4.1198 -2.6196 -2.6195 -0.8363 -0.8363 -0.2659 -0.2658 2.0857 2.0858 3.5608 3.5610 3.8365 3.8369 4.7626 4.7629 5.2262 5.2266 5.4366 5.4370 5.8272 5.8275 6.6442 6.6444 7.4465 7.4473 7.9165 7.9170 9.3121 9.3124 9.8895 9.8901 10.4876 10.4882 12.8887 12.8890 13.3224 13.3228 15.1205 15.1206 k = 0.5466 0.2388-0.3544 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.6355 -5.6355 -4.1001 -4.1001 -2.6319 -2.6319 -0.8524 -0.8523 -0.2783 -0.2783 2.0544 2.0545 3.6358 3.6360 3.9271 3.9274 4.7483 4.7486 5.1697 5.1701 5.3570 5.3575 5.8517 5.8519 6.6687 6.6690 7.4630 7.4638 7.9275 7.9280 9.3063 9.3066 9.8773 9.8779 10.4187 10.4193 12.8919 12.8922 13.2918 13.2922 15.2361 15.2362 k = 0.5388 0.2512-0.3544 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.6383 -5.6383 -4.0828 -4.0828 -2.6423 -2.6423 -0.8662 -0.8661 -0.2889 -0.2888 2.0267 2.0267 3.7107 3.7109 4.0147 4.0151 4.7227 4.7230 5.1237 5.1242 5.2766 5.2770 5.8744 5.8746 6.6927 6.6929 7.4743 7.4749 7.9396 7.9400 9.3015 9.3018 9.8707 9.8712 10.3533 10.3538 12.8959 12.8962 13.2644 13.2648 15.3546 15.3548 k = 0.5311 0.2636-0.3544 ( 3218 PWs) bands (ev): -36.1102 -36.1102 -5.6407 -5.6407 -4.0682 -4.0682 -2.6508 -2.6508 -0.8776 -0.8776 -0.2975 -0.2975 2.0031 2.0032 3.7832 3.7833 4.0974 4.0978 4.6867 4.6869 5.0899 5.0903 5.1987 5.1991 5.8941 5.8943 6.7145 6.7147 7.4810 7.4816 7.9517 7.9521 9.2973 9.2976 9.8699 9.8704 10.2927 10.2931 12.9002 12.9005 13.2406 13.2409 15.4727 15.4729 k = 0.5233 0.2760-0.3544 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.6426 -5.6426 -4.0566 -4.0566 -2.6575 -2.6574 -0.8865 -0.8865 -0.3042 -0.3042 1.9844 1.9844 3.8498 3.8499 4.1722 4.1725 4.6445 4.6447 5.0671 5.0674 5.1273 5.1277 5.9101 5.9102 6.7330 6.7331 7.4846 7.4850 7.9629 7.9631 9.2938 9.2940 9.8745 9.8749 10.2390 10.2394 12.9045 12.9047 13.2211 13.2214 15.5858 15.5859 k = 0.5155 0.2884-0.3544 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.6440 -5.6440 -4.0482 -4.0482 -2.6622 -2.6622 -0.8930 -0.8930 -0.3090 -0.3090 1.9707 1.9707 3.9057 3.9058 4.2340 4.2343 4.6036 4.6037 5.0509 5.0512 5.0700 5.0703 5.9219 5.9219 6.7470 6.7471 7.4861 7.4863 7.9718 7.9720 9.2909 9.2911 9.8825 9.8828 10.1954 10.1957 12.9082 12.9083 13.2066 13.2067 15.6865 15.6866 k = 0.5078 0.3008-0.3544 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.6449 -5.6449 -4.0430 -4.0430 -2.6650 -2.6650 -0.8969 -0.8969 -0.3119 -0.3119 1.9624 1.9624 3.9443 3.9444 4.2763 4.2764 4.5729 4.5730 5.0229 5.0231 5.0498 5.0500 5.9291 5.9291 6.7557 6.7558 7.4865 7.4867 7.9776 7.9777 9.2891 9.2892 9.8905 9.8906 10.1659 10.1661 12.9106 12.9107 13.1975 13.1976 15.7624 15.7625 k = 0.5000 0.3132-0.3544 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6452 -5.6452 -4.0413 -4.0413 -2.6660 -2.6660 -0.8982 -0.8982 -0.3129 -0.3129 1.9596 1.9596 3.9583 3.9583 4.2915 4.2915 4.5614 4.5614 5.0089 5.0089 5.0469 5.0469 5.9315 5.9315 6.7587 6.7587 7.4866 7.4866 7.9797 7.9797 9.2885 9.2885 9.8939 9.8939 10.1553 10.1553 12.9115 12.9115 13.1945 13.1945 15.7926 15.7926 k = 0.5000 0.3132-0.3544 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.6452 -5.6452 -4.0413 -4.0413 -2.6660 -2.6660 -0.8982 -0.8982 -0.3129 -0.3129 1.9596 1.9596 3.9583 3.9583 4.2915 4.2915 4.5614 4.5614 5.0089 5.0089 5.0469 5.0469 5.9315 5.9315 6.7587 6.7587 7.4866 7.4866 7.9797 7.9797 9.2885 9.2885 9.8939 9.8939 10.1553 10.1553 12.9115 12.9115 13.1945 13.1945 15.7926 15.7926 k = 0.5065 0.3172-0.3417 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.6446 -5.6446 -4.0428 -4.0428 -2.6651 -2.6651 -0.8971 -0.8971 -0.3136 -0.3136 1.9631 1.9632 3.9366 3.9367 4.3092 4.3093 4.5400 4.5401 5.0293 5.0294 5.0507 5.0507 5.9311 5.9312 6.7578 6.7578 7.4831 7.4832 7.9777 7.9778 9.2866 9.2866 9.8966 9.8966 10.1631 10.1632 12.9125 12.9125 13.1969 13.1969 15.7928 15.7928 k = 0.5129 0.3213-0.3290 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -5.6430 -5.6430 -4.0474 -4.0474 -2.6625 -2.6625 -0.8939 -0.8939 -0.3158 -0.3158 1.9735 1.9735 3.8828 3.8830 4.3509 4.3511 4.4847 4.4848 5.0622 5.0623 5.0817 5.0818 5.9302 5.9302 6.7550 6.7551 7.4724 7.4725 7.9726 7.9728 9.2811 9.2811 9.9044 9.9044 10.1862 10.1864 12.9154 12.9155 13.2041 13.2041 15.7936 15.7936 k = 0.5194 0.3254-0.3163 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -5.6403 -5.6403 -4.0548 -4.0548 -2.6581 -2.6581 -0.8884 -0.8884 -0.3192 -0.3192 1.9903 1.9903 3.8135 3.8136 4.3992 4.3995 4.4099 4.4101 5.0826 5.0827 5.1515 5.1516 5.9287 5.9288 6.7506 6.7508 7.4542 7.4543 7.9655 7.9658 9.2723 9.2723 9.9169 9.9170 10.2237 10.2240 12.9201 12.9202 13.2160 13.2161 15.7949 15.7949 k = 0.5259 0.3294-0.3036 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -5.6365 -5.6365 -4.0652 -4.0652 -2.6519 -2.6519 -0.8808 -0.8808 -0.3237 -0.3237 2.0126 2.0126 3.7384 3.7386 4.3250 4.3251 4.4435 4.4437 5.1130 5.1130 5.2291 5.2293 5.9269 5.9270 6.7447 6.7449 7.4281 7.4282 7.9584 7.9586 9.2607 9.2607 9.9334 9.9334 10.2743 10.2747 12.9265 12.9267 13.2329 13.2330 15.7966 15.7967 k = 0.5324 0.3335-0.2909 ( 3219 PWs) bands (ev): -36.1102 -36.1102 -5.6317 -5.6317 -4.0784 -4.0784 -2.6440 -2.6440 -0.8711 -0.8711 -0.3290 -0.3290 2.0392 2.0393 3.6629 3.6630 4.2346 4.2347 4.4781 4.4784 5.1538 5.1538 5.3095 5.3097 5.9251 5.9253 6.7377 6.7380 7.3941 7.3942 7.9529 7.9532 9.2467 9.2467 9.9529 9.9530 10.3364 10.3369 12.9345 12.9347 13.2546 13.2547 15.7990 15.7990 k = 0.5388 0.3375-0.2782 ( 3221 PWs) bands (ev): -36.1102 -36.1102 -5.6259 -5.6259 -4.0944 -4.0944 -2.6342 -2.6342 -0.8592 -0.8592 -0.3348 -0.3348 2.0686 2.0687 3.5905 3.5906 4.1412 4.1413 4.5010 4.5012 5.2042 5.2042 5.3897 5.3900 5.9239 5.9240 6.7299 6.7303 7.3527 7.3528 7.9506 7.9510 9.2309 9.2309 9.9744 9.9746 10.4083 10.4089 12.9439 12.9441 13.2813 13.2814 15.8018 15.8018 k = 0.5453 0.3416-0.2654 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.6193 -5.6193 -4.1128 -4.1128 -2.6227 -2.6226 -0.8451 -0.8451 -0.3407 -0.3407 2.0986 2.0987 3.5241 3.5242 4.0460 4.0462 4.5121 4.5123 5.2615 5.2616 5.4680 5.4682 5.9241 5.9243 6.7219 6.7223 7.3052 7.3053 7.9524 7.9527 9.2137 9.2137 9.9971 9.9972 10.4884 10.4890 12.9543 12.9546 13.3130 13.3131 15.8051 15.8051 k = 0.5518 0.3456-0.2527 ( 3207 PWs) bands (ev): -36.1102 -36.1102 -5.6117 -5.6117 -4.1337 -4.1337 -2.6092 -2.6092 -0.8289 -0.8289 -0.3464 -0.3463 2.1267 2.1268 3.4667 3.4668 3.9500 3.9502 4.5127 4.5129 5.3222 5.3222 5.5424 5.5426 5.9272 5.9274 6.7141 6.7145 7.2534 7.2535 7.9586 7.9589 9.1953 9.1954 10.0198 10.0200 10.5749 10.5756 12.9655 12.9659 13.3498 13.3499 15.7840 15.7840 k = 0.5583 0.3497-0.2400 ( 3207 PWs) bands (ev): -36.1102 -36.1102 -5.6035 -5.6035 -4.1567 -4.1567 -2.5939 -2.5939 -0.8105 -0.8105 -0.3515 -0.3514 2.1498 2.1499 3.4212 3.4213 3.8536 3.8538 4.5044 4.5045 5.3814 5.3815 5.6115 5.6117 5.9351 5.9352 6.7072 6.7076 7.1996 7.1996 7.9691 7.9694 9.1762 9.1762 10.0417 10.0419 10.6666 10.6673 12.9773 12.9777 13.3917 13.3919 15.6778 15.6778 k = 0.5647 0.3537-0.2273 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.5947 -5.5947 -4.1817 -4.1817 -2.5767 -2.5767 -0.7900 -0.7900 -0.3557 -0.3556 2.1648 2.1650 3.3908 3.3908 3.7572 3.7574 4.4889 4.4890 5.4342 5.4343 5.6733 5.6736 5.9503 5.9505 6.7019 6.7024 7.1462 7.1463 7.9838 7.9841 9.1563 9.1563 10.0617 10.0619 10.7621 10.7628 12.9894 12.9898 13.4389 13.4391 15.5703 15.5704 k = 0.5712 0.3578-0.2146 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.5853 -5.5853 -4.2083 -4.2083 -2.5576 -2.5575 -0.7673 -0.7673 -0.3587 -0.3587 2.1687 2.1689 3.3780 3.3780 3.6610 3.6612 4.4675 4.4675 5.4756 5.4757 5.7260 5.7263 5.9754 5.9756 6.6990 6.6996 7.0963 7.0963 8.0024 8.0027 9.1357 9.1358 10.0790 10.0793 10.8602 10.8611 13.0013 13.0017 13.4913 13.4915 15.4653 15.4654 k = 0.5777 0.3618-0.2019 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.5757 -5.5757 -4.2363 -4.2363 -2.5365 -2.5365 -0.7425 -0.7425 -0.3604 -0.3604 2.1598 2.1600 3.3844 3.3844 3.5653 3.5654 4.4414 4.4414 5.5027 5.5028 5.7673 5.7676 6.0114 6.0116 6.6997 6.7003 7.0526 7.0526 8.0245 8.0248 9.1146 9.1146 10.0928 10.0931 10.9601 10.9609 13.0130 13.0134 13.5491 13.5493 15.3652 15.3652 k = 0.5841 0.3659-0.1892 ( 3207 PWs) bands (ev): -36.1102 -36.1102 -5.5659 -5.5659 -4.2653 -4.2653 -2.5135 -2.5135 -0.7156 -0.7156 -0.3605 -0.3605 2.1374 2.1377 3.4100 3.4101 3.4702 3.4703 4.4116 4.4116 5.5148 5.5149 5.7950 5.7953 6.0567 6.0569 6.7050 6.7056 7.0179 7.0179 8.0500 8.0503 9.0926 9.0927 10.1023 10.1026 11.0607 11.0617 13.0240 13.0245 13.6122 13.6125 15.2716 15.2717 k = 0.5906 0.3700-0.1764 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.5563 -5.5563 -4.2950 -4.2949 -2.4887 -2.4886 -0.6866 -0.6866 -0.3589 -0.3589 2.1026 2.1029 3.3758 3.3760 3.4533 3.4534 4.3789 4.3790 5.5138 5.5139 5.8072 5.8075 6.1075 6.1077 6.7165 6.7171 6.9946 6.9946 8.0786 8.0789 9.0697 9.0698 10.1069 10.1072 11.1614 11.1624 13.0343 13.0348 13.6807 13.6810 15.1859 15.1860 k = 0.5971 0.3740-0.1637 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.5470 -5.5469 -4.3248 -4.3248 -2.4619 -2.4618 -0.6555 -0.6555 -0.3554 -0.3554 2.0573 2.0575 3.2824 3.2825 3.5116 3.5118 4.3443 4.3444 5.5022 5.5022 5.8030 5.8032 6.1592 6.1593 6.7355 6.7362 6.9839 6.9839 8.1101 8.1103 9.0457 9.0458 10.1062 10.1066 11.2615 11.2625 13.0436 13.0442 13.7545 13.7548 15.1090 15.1091 k = 0.6036 0.3781-0.1510 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.5383 -5.5383 -4.3543 -4.3543 -2.4331 -2.4331 -0.6223 -0.6222 -0.3499 -0.3499 2.0037 2.0039 3.1899 3.1900 3.5817 3.5819 4.3090 4.3091 5.4824 5.4825 5.7825 5.7827 6.2075 6.2076 6.7635 6.7641 6.9860 6.9860 8.1443 8.1445 9.0203 9.0204 10.0999 10.1003 11.3604 11.3615 13.0520 13.0526 13.8335 13.8338 15.0412 15.0414 k = 0.6100 0.3821-0.1383 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.5306 -5.5306 -4.3831 -4.3831 -2.4025 -2.4025 -0.5870 -0.5870 -0.3425 -0.3424 1.9440 1.9443 3.0984 3.0986 3.6596 3.6598 4.2745 4.2746 5.4564 5.4564 5.7472 5.7474 6.2497 6.2497 6.8007 6.8014 6.9994 6.9995 8.1811 8.1813 8.9930 8.9931 10.0881 10.0886 11.4577 11.4588 13.0593 13.0599 13.9175 13.9179 14.9829 14.9831 k = 0.6165 0.3862-0.1256 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -5.5243 -5.5243 -4.4106 -4.4106 -2.3700 -2.3700 -0.5496 -0.5496 -0.3330 -0.3330 1.8802 1.8804 3.0082 3.0083 3.7405 3.7407 4.2438 4.2440 5.4255 5.4255 5.6993 5.6995 6.2844 6.2845 6.8468 6.8475 7.0222 7.0223 8.2203 8.2205 8.9636 8.9638 10.0710 10.0715 11.5529 11.5540 13.0656 13.0662 14.0065 14.0069 14.9339 14.9341 k = 0.6165 0.3862-0.1256 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -5.5243 -5.5243 -4.4106 -4.4106 -2.3700 -2.3700 -0.5496 -0.5496 -0.3330 -0.3330 1.8802 1.8804 3.0082 3.0083 3.7405 3.7407 4.2438 4.2440 5.4255 5.4255 5.6993 5.6995 6.2844 6.2845 6.8468 6.8475 7.0222 7.0223 8.2203 8.2205 8.9636 8.9638 10.0710 10.0715 11.5529 11.5540 13.0656 13.0662 14.0065 14.0069 14.9339 14.9341 k = 0.6120 0.3834-0.1119 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -5.5172 -5.5172 -4.4326 -4.4326 -2.3384 -2.3383 -0.5250 -0.5250 -0.3284 -0.3284 1.8323 1.8325 2.9291 2.9292 3.7707 3.7709 4.1705 4.1708 5.4402 5.4403 5.7113 5.7115 6.3700 6.3701 6.8775 6.8782 7.0535 7.0535 8.2045 8.2047 8.9223 8.9224 10.0375 10.0380 11.6470 11.6482 13.0946 13.0953 14.0488 14.0492 14.9178 14.9180 k = 0.6076 0.3806-0.0983 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -5.5114 -5.5114 -4.4548 -4.4548 -2.3018 -2.3018 -0.4983 -0.4983 -0.3214 -0.3214 1.7823 1.7826 2.8480 2.8482 3.7608 3.7610 4.1340 4.1343 5.4581 5.4581 5.7239 5.7241 6.4557 6.4557 6.9075 6.9081 7.0842 7.0843 8.1843 8.1845 8.8779 8.8781 9.9992 9.9997 11.7466 11.7478 13.1302 13.1310 14.0988 14.0991 14.9071 14.9073 k = 0.6031 0.3777-0.0847 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5069 -5.5069 -4.4770 -4.4770 -2.2607 -2.2606 -0.4697 -0.4697 -0.3119 -0.3118 1.7305 1.7307 2.7653 2.7654 3.6987 3.6989 4.1477 4.1479 5.4783 5.4784 5.7374 5.7377 6.5410 6.5410 6.9364 6.9371 7.1140 7.1141 8.1601 8.1603 8.8307 8.8308 9.9563 9.9569 11.8511 11.8523 13.1719 13.1727 14.1561 14.1564 14.9025 14.9027 k = 0.5986 0.3749-0.0711 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.5035 -5.5035 -4.4992 -4.4992 -2.2152 -2.2151 -0.4390 -0.4390 -0.2999 -0.2998 1.6772 1.6774 2.6811 2.6812 3.6007 3.6008 4.1961 4.1963 5.5005 5.5007 5.7523 5.7525 6.6254 6.6254 6.9641 6.9648 7.1425 7.1425 8.1322 8.1324 8.7807 8.7808 9.9092 9.9097 11.9602 11.9615 13.2191 13.2200 14.2204 14.2207 14.9044 14.9046 k = 0.5941 0.3721-0.0574 ( 3212 PWs) bands (ev): -36.1102 -36.1102 -5.5013 -5.5013 -4.5211 -4.5211 -2.1656 -2.1656 -0.4063 -0.4063 -0.2853 -0.2853 1.6227 1.6229 2.5957 2.5958 3.4849 3.4849 4.2620 4.2621 5.5244 5.5246 5.7688 5.7690 6.7084 6.7085 6.9903 6.9909 7.1691 7.1691 8.1012 8.1014 8.7282 8.7283 9.8583 9.8588 12.0734 12.0747 13.2711 13.2720 14.2911 14.2914 14.9129 14.9132 k = 0.5896 0.3693-0.0438 ( 3216 PWs) bands (ev): -36.1102 -36.1102 -5.4999 -5.4999 -4.5428 -4.5428 -2.1124 -2.1124 -0.3717 -0.3717 -0.2682 -0.2681 1.5673 1.5675 2.5094 2.5095 3.3600 3.3600 4.3367 4.3369 5.5497 5.5499 5.7870 5.7872 6.7895 6.7896 7.0149 7.0154 7.1933 7.1933 8.0676 8.0677 8.6733 8.6734 9.8041 9.8046 12.1902 12.1915 13.3273 13.3283 14.3678 14.3681 14.9281 14.9284 k = 0.5851 0.3665-0.0302 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.4995 -5.4995 -4.5641 -4.5641 -2.0558 -2.0558 -0.3352 -0.3352 -0.2485 -0.2484 1.5113 1.5114 2.4223 2.4224 3.2302 3.2302 4.4168 4.4169 5.5764 5.5766 5.8071 5.8073 6.8678 6.8681 7.0382 7.0386 7.2148 7.2148 8.0321 8.0323 8.6161 8.6162 9.7474 9.7479 12.3101 12.3113 13.3871 13.3880 14.4497 14.4500 14.9496 14.9499 k = 0.5807 0.3637-0.0165 ( 3219 PWs) bands (ev): -36.1102 -36.1102 -5.4997 -5.4997 -4.5849 -4.5849 -1.9963 -1.9963 -0.2967 -0.2967 -0.2262 -0.2261 1.4549 1.4550 2.3347 2.3348 3.0976 3.0977 4.5001 4.5002 5.6045 5.6048 5.8291 5.8293 6.9415 6.9419 7.0614 7.0616 7.2330 7.2330 7.9955 7.9957 8.5567 8.5569 9.6888 9.6893 12.4325 12.4338 13.4497 13.4507 14.5362 14.5365 14.9770 14.9772 k = 0.5762 0.3609-0.0029 ( 3225 PWs) bands (ev): -36.1102 -36.1102 -5.5005 -5.5005 -4.6052 -4.6051 -1.9343 -1.9343 -0.2564 -0.2564 -0.2011 -0.2011 1.3984 1.3986 2.2469 2.2470 2.9634 2.9635 4.5856 4.5857 5.6341 5.6343 5.8531 5.8533 7.0052 7.0060 7.0893 7.0894 7.2473 7.2473 7.9587 7.9589 8.4953 8.4954 9.6292 9.6296 12.5570 12.5582 13.5147 13.5158 14.6262 14.6266 15.0093 15.0096 k = 0.5717 0.3581 0.0107 ( 3231 PWs) bands (ev): -36.1102 -36.1102 -5.5019 -5.5019 -4.6247 -4.6247 -1.8702 -1.8701 -0.2142 -0.2142 -0.1734 -0.1733 1.3422 1.3423 2.1591 2.1592 2.8284 2.8285 4.6724 4.6726 5.6651 5.6654 5.8791 5.8793 7.0475 7.0485 7.1327 7.1332 7.2571 7.2572 7.9226 7.9228 8.4318 8.4319 9.5693 9.5698 12.6829 12.6842 13.5816 13.5826 14.7187 14.7190 15.0456 15.0458 k = 0.5672 0.3553 0.0244 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5037 -5.5037 -4.6434 -4.6434 -1.8044 -1.8044 -0.1703 -0.1703 -0.1429 -0.1428 1.2864 1.2865 2.0715 2.0716 2.6933 2.6934 4.7599 4.7600 5.6977 5.6980 5.9070 5.9072 7.0686 7.0696 7.1916 7.1920 7.2618 7.2619 7.8882 7.8884 8.3664 8.3664 9.5101 9.5105 12.8097 12.8110 13.6496 13.6507 14.8121 14.8124 15.0842 15.0844 k = 0.5627 0.3525 0.0380 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5058 -5.5058 -4.6613 -4.6613 -1.7376 -1.7375 -0.1246 -0.1246 -0.1094 -0.1094 1.2315 1.2316 1.9843 1.9843 2.5586 2.5587 4.8472 4.8474 5.7322 5.7325 5.9367 5.9369 7.0794 7.0803 7.2543 7.2547 7.2608 7.2609 7.8565 7.8568 8.2990 8.2990 9.4524 9.4528 12.9368 12.9381 13.7184 13.7195 14.9046 14.9049 15.1233 15.1236 k = 0.5583 0.3497 0.0516 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5081 -5.5081 -4.6783 -4.6783 -1.6702 -1.6701 -0.0772 -0.0772 -0.0731 -0.0730 1.1776 1.1777 1.8977 1.8978 2.4247 2.4248 4.9338 4.9340 5.7686 5.7689 5.9681 5.9683 7.0845 7.0853 7.2534 7.2535 7.3158 7.3162 7.8285 7.8287 8.2298 8.2298 9.3971 9.3974 13.0636 13.0648 13.7873 13.7884 14.9934 14.9937 15.1608 15.1611 k = 0.5538 0.3469 0.0653 ( 3223 PWs) bands (ev): -36.1102 -36.1102 -5.5105 -5.5105 -4.6942 -4.6942 -1.6028 -1.6027 -0.0338 -0.0337 -0.0283 -0.0283 1.1253 1.1254 1.8120 1.8120 2.2920 2.2922 5.0187 5.0189 5.8073 5.8077 6.0012 6.0014 7.0853 7.0861 7.2394 7.2396 7.3744 7.3748 7.8047 7.8049 8.1590 8.1590 9.3447 9.3450 13.1892 13.1905 13.8559 13.8570 15.0752 15.0754 15.1942 15.1945 k = 0.5493 0.3441 0.0789 ( 3225 PWs) bands (ev): -36.1102 -36.1102 -5.5131 -5.5131 -4.7092 -4.7091 -1.5361 -1.5361 0.0086 0.0087 0.0220 0.0220 1.0748 1.0749 1.7273 1.7274 2.1610 2.1611 5.1010 5.1012 5.8486 5.8490 6.0357 6.0358 7.0824 7.0832 7.2191 7.2193 7.4294 7.4297 7.7855 7.7857 8.0869 8.0870 9.2960 9.2963 13.3130 13.3142 13.9234 13.9245 15.1456 15.1459 15.2212 15.2215 k = 0.5448 0.3413 0.0925 ( 3223 PWs) bands (ev): -36.1102 -36.1102 -5.5156 -5.5156 -4.7229 -4.7229 -1.4709 -1.4708 0.0541 0.0541 0.0736 0.0736 1.0266 1.0266 1.6441 1.6441 2.0318 2.0320 5.1796 5.1799 5.8928 5.8933 6.0713 6.0715 7.0761 7.0768 7.1929 7.1931 7.4800 7.4804 7.7707 7.7709 8.0141 8.0142 9.2515 9.2517 13.4340 13.4352 13.9893 13.9903 15.2008 15.2010 15.2402 15.2405 k = 0.5403 0.3385 0.1062 ( 3225 PWs) bands (ev): -36.1102 -36.1102 -5.5181 -5.5181 -4.7355 -4.7355 -1.4078 -1.4078 0.1026 0.1026 0.1263 0.1263 0.9811 0.9812 1.5625 1.5625 1.9051 1.9052 5.2536 5.2538 5.9404 5.9408 6.1079 6.1081 7.0665 7.0671 7.1617 7.1619 7.5260 7.5263 7.7598 7.7600 7.9414 7.9414 9.2115 9.2117 13.5513 13.5525 14.0527 14.0537 15.2387 15.2389 15.2510 15.2514 k = 0.5359 0.3356 0.1198 ( 3229 PWs) bands (ev): -36.1102 -36.1102 -5.5205 -5.5205 -4.7469 -4.7469 -1.3478 -1.3477 0.1540 0.1541 0.1798 0.1798 0.9391 0.9391 1.4829 1.4830 1.7813 1.7814 5.3217 5.3219 5.9913 5.9917 6.1450 6.1452 7.0537 7.0543 7.1269 7.1270 7.5666 7.5670 7.7523 7.7525 7.8701 7.8701 9.1762 9.1764 13.6637 13.6649 14.1129 14.1139 15.2547 15.2552 15.2605 15.2607 k = 0.5314 0.3328 0.1334 ( 3231 PWs) bands (ev): -36.1102 -36.1102 -5.5227 -5.5227 -4.7571 -4.7571 -1.2916 -1.2916 0.2080 0.2081 0.2336 0.2336 0.9012 0.9012 1.4059 1.4059 1.6608 1.6609 5.3829 5.3832 6.0456 6.0460 6.1822 6.1824 7.0377 7.0383 7.0896 7.0898 7.6008 7.6013 7.7474 7.7475 7.8023 7.8024 9.1457 9.1458 13.7699 13.7710 14.1691 14.1700 15.2535 15.2540 15.2696 15.2698 k = 0.5269 0.3300 0.1471 ( 3229 PWs) bands (ev): -36.1102 -36.1102 -5.5247 -5.5247 -4.7659 -4.7659 -1.2403 -1.2403 0.2641 0.2642 0.2872 0.2873 0.8684 0.8684 1.3320 1.3321 1.5443 1.5445 5.4365 5.4368 6.1025 6.1029 6.2189 6.2190 7.0187 7.0192 7.0514 7.0516 7.6248 7.6254 7.7431 7.7434 7.7444 7.7445 9.1199 9.1200 13.8684 13.8694 14.2202 14.2211 15.2495 15.2500 15.2698 15.2701 k = 0.5224 0.3272 0.1607 ( 3224 PWs) bands (ev): -36.1102 -36.1102 -5.5264 -5.5264 -4.7735 -4.7735 -1.1948 -1.1948 0.3211 0.3212 0.3398 0.3398 0.8420 0.8420 1.2623 1.2624 1.4328 1.4329 5.4820 5.4822 6.1608 6.1612 6.2541 6.2542 6.9968 6.9973 7.0138 7.0140 7.6238 7.6246 7.7095 7.7099 7.7426 7.7427 9.0986 9.0987 13.9573 13.9583 14.2654 14.2662 15.2446 15.2451 15.2647 15.2650 k = 0.5179 0.3244 0.1743 ( 3226 PWs) bands (ev): -36.1102 -36.1102 -5.5279 -5.5279 -4.7797 -4.7797 -1.1560 -1.1560 0.3770 0.3770 0.3898 0.3898 0.8235 0.8236 1.1982 1.1982 1.3274 1.3275 5.5190 5.5192 6.2183 6.2186 6.2868 6.2869 6.9727 6.9730 6.9785 6.9786 7.5904 7.5910 7.7111 7.7113 7.7418 7.7419 9.0816 9.0817 14.0348 14.0356 14.3038 14.3045 15.2399 15.2404 15.2566 15.2568 k = 0.5134 0.3216 0.1880 ( 3235 PWs) bands (ev): -36.1102 -36.1102 -5.5291 -5.5291 -4.7845 -4.7845 -1.1248 -1.1248 0.4283 0.4284 0.4352 0.4352 0.8153 0.8154 1.1417 1.1418 1.2303 1.2304 5.5476 5.5478 6.2718 6.2720 6.3154 6.3155 6.9474 6.9475 6.9476 6.9479 7.5516 7.5520 7.7225 7.7227 7.7414 7.7415 9.0687 9.0688 14.0985 14.0991 14.3345 14.3351 15.2363 15.2367 15.2476 15.2479 k = 0.5090 0.3188 0.2016 ( 3239 PWs) bands (ev): -36.1102 -36.1102 -5.5300 -5.5300 -4.7880 -4.7880 -1.1019 -1.1019 0.4704 0.4704 0.4727 0.4728 0.8190 0.8191 1.0963 1.0963 1.1454 1.1455 5.5679 5.5680 6.3165 6.3167 6.3381 6.3382 6.9228 6.9228 6.9245 6.9247 7.5205 7.5208 7.7327 7.7328 7.7414 7.7414 9.0597 9.0598 14.1463 14.1467 14.3570 14.3574 15.2339 15.2342 15.2397 15.2399 k = 0.5045 0.3160 0.2152 ( 3230 PWs) bands (ev): -36.1102 -36.1102 -5.5305 -5.5305 -4.7901 -4.7901 -1.0879 -1.0879 0.4978 0.4978 0.4983 0.4983 0.8320 0.8320 1.0660 1.0661 1.0812 1.0813 5.5801 5.5801 6.3471 6.3472 6.3529 6.3530 6.9068 6.9068 6.9075 6.9076 7.5010 7.5011 7.7392 7.7392 7.7415 7.7415 9.0544 9.0544 14.1759 14.1762 14.3707 14.3709 15.2327 15.2328 15.2343 15.2344 k = 0.5000 0.3132 0.2289 ( 3220 PWs) bands (ev): -36.1102 -36.1102 -5.5306 -5.5306 -4.7908 -4.7908 -1.0832 -1.0832 0.5072 0.5072 0.5076 0.5076 0.8405 0.8405 1.0553 1.0553 1.0554 1.0554 5.5841 5.5841 6.3578 6.3578 6.3584 6.3584 6.9012 6.9012 6.9012 6.9012 7.4943 7.4943 7.7411 7.7411 7.7418 7.7418 9.0527 9.0527 14.1861 14.1861 14.3754 14.3754 15.2322 15.2322 15.2326 15.2326 k = 0.5000-0.2425-0.1772 ( 3172 PWs) bands (ev): -36.1102 -36.1102 -5.8355 -5.8355 -4.6548 -4.6548 -1.0272 -1.0272 0.4347 0.4347 0.6095 0.6095 1.3297 1.3297 1.4845 1.4845 1.8172 1.8172 4.9358 4.9358 5.0872 5.0872 5.4888 5.4888 6.7649 6.7649 6.8710 6.8710 7.0663 7.0663 7.9911 7.9911 8.9854 8.9854 9.1189 9.1189 13.1522 13.1522 13.5198 13.5198 14.1675 14.1675 14.7950 14.7950 k = 0.5075-0.2324-0.1698 ( 3172 PWs) bands (ev): -36.1102 -36.1102 -5.8350 -5.8350 -4.6544 -4.6544 -1.0316 -1.0316 0.4364 0.4364 0.6036 0.6036 1.3138 1.3138 1.4915 1.4915 1.8378 1.8378 4.9353 4.9353 5.0832 5.0832 5.4919 5.4919 6.7588 6.7589 6.8721 6.8721 7.0664 7.0666 7.9923 7.9924 8.9811 8.9811 9.1278 9.1278 13.1486 13.1487 13.5217 13.5218 14.1674 14.1675 14.7964 14.7964 k = 0.5150-0.2223-0.1625 ( 3178 PWs) bands (ev): -36.1102 -36.1102 -5.8333 -5.8333 -4.6529 -4.6529 -1.0446 -1.0446 0.4411 0.4412 0.5864 0.5864 1.2731 1.2732 1.5120 1.5120 1.8929 1.8929 4.9336 4.9336 5.0717 5.0717 5.5008 5.5009 6.7410 6.7413 6.8754 6.8754 7.0667 7.0671 7.9960 7.9960 8.9709 8.9710 9.1515 9.1515 13.1378 13.1380 13.5274 13.5275 14.1673 14.1675 14.8006 14.8006 k = 0.5226-0.2122-0.1551 ( 3181 PWs) bands (ev): -36.1102 -36.1102 -5.8306 -5.8306 -4.6506 -4.6506 -1.0659 -1.0659 0.4478 0.4479 0.5594 0.5594 1.2205 1.2205 1.5444 1.5444 1.9703 1.9704 4.9309 4.9309 5.0536 5.0537 5.5146 5.5147 6.7126 6.7131 6.8807 6.8808 7.0667 7.0672 8.0022 8.0022 8.9595 8.9595 9.1850 9.1851 13.1200 13.1202 13.5364 13.5365 14.1671 14.1675 14.8076 14.8076 k = 0.5301-0.2021-0.1477 ( 3190 PWs) bands (ev): -36.1102 -36.1102 -5.8268 -5.8267 -4.6473 -4.6473 -1.0948 -1.0947 0.4547 0.4548 0.5246 0.5246 1.1657 1.1658 1.5868 1.5868 2.0613 2.0614 4.9273 4.9273 5.0303 5.0304 5.5318 5.5319 6.6749 6.6754 6.8880 6.8881 7.0657 7.0663 8.0108 8.0109 8.9493 8.9494 9.2252 9.2253 13.0951 13.0954 13.5483 13.5485 14.1671 14.1676 14.8176 14.8176 k = 0.5376-0.1920-0.1403 ( 3190 PWs) bands (ev): -36.1102 -36.1102 -5.8219 -5.8219 -4.6431 -4.6431 -1.1305 -1.1305 0.4594 0.4595 0.4839 0.4839 1.1155 1.1156 1.6371 1.6372 2.1608 2.1609 4.9231 4.9231 5.0030 5.0031 5.5512 5.5513 6.6292 6.6297 6.8969 6.8970 7.0633 7.0641 8.0220 8.0220 8.9416 8.9417 9.2702 9.2703 13.0634 13.0638 13.5622 13.5625 14.1674 14.1680 14.8306 14.8306 k = 0.5451-0.1819-0.1329 ( 3190 PWs) bands (ev): -36.1102 -36.1102 -5.8159 -5.8159 -4.6380 -4.6380 -1.1723 -1.1723 0.4389 0.4389 0.4589 0.4590 1.0747 1.0748 1.6936 1.6936 2.2661 2.2662 4.9185 4.9185 4.9726 4.9727 5.5716 5.5718 6.5766 6.5772 6.9072 6.9074 7.0595 7.0603 8.0356 8.0357 8.9366 8.9367 9.3187 9.3189 13.0250 13.0254 13.5770 13.5774 14.1682 14.1689 14.8469 14.8469 k = 0.5526-0.1718-0.1255 ( 3186 PWs) bands (ev): -36.1102 -36.1102 -5.8089 -5.8089 -4.6321 -4.6321 -1.2194 -1.2194 0.3912 0.3912 0.4504 0.4504 1.0469 1.0470 1.7548 1.7548 2.3755 2.3756 4.9138 4.9139 4.9400 4.9401 5.5923 5.5925 6.5182 6.5188 6.9186 6.9187 7.0543 7.0552 8.0518 8.0518 8.9343 8.9344 9.3699 9.3701 12.9802 12.9807 13.5914 13.5918 14.1702 14.1710 14.8666 14.8666 k = 0.5601-0.1617-0.1182 ( 3188 PWs) bands (ev): -36.1102 -36.1102 -5.8010 -5.8010 -4.6253 -4.6253 -1.2709 -1.2708 0.3416 0.3416 0.4320 0.4320 1.0339 1.0340 1.8194 1.8195 2.4879 2.4880 4.9055 4.9057 4.9095 4.9095 5.6126 5.6128 6.4550 6.4556 6.9307 6.9308 7.0481 7.0490 8.0704 8.0705 8.9344 8.9346 9.4228 9.4230 12.9292 12.9298 13.6036 13.6041 14.1740 14.1750 14.8900 14.8900 k = 0.5677-0.1516-0.1108 ( 3195 PWs) bands (ev): -36.1102 -36.1102 -5.7921 -5.7921 -4.6179 -4.6178 -1.3260 -1.3260 0.2910 0.2910 0.4037 0.4038 1.0359 1.0360 1.8866 1.8866 2.6024 2.6025 4.8698 4.8699 4.9058 4.9058 5.6320 5.6322 6.3877 6.3884 6.9432 6.9433 7.0412 7.0421 8.0914 8.0915 8.9368 8.9369 9.4767 9.4770 12.8726 12.8732 13.6117 13.6122 14.1807 14.1817 14.9175 14.9176 k = 0.5752-0.1415-0.1034 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.7822 -5.7822 -4.6096 -4.6096 -1.3840 -1.3840 0.2400 0.2400 0.3672 0.3672 1.0508 1.0509 1.9554 1.9555 2.7183 2.7185 4.8331 4.8332 4.9031 4.9032 5.6502 5.6504 6.3171 6.3178 6.9557 6.9558 7.0340 7.0350 8.1147 8.1147 8.9409 8.9411 9.5310 9.5313 12.8106 12.8113 13.6138 13.6143 14.1913 14.1923 14.9494 14.9495 k = 0.5827-0.1314-0.0960 ( 3199 PWs) bands (ev): -36.1102 -36.1102 -5.7715 -5.7715 -4.6008 -4.6007 -1.4443 -1.4443 0.1891 0.1891 0.3248 0.3248 1.0760 1.0762 2.0253 2.0254 2.8352 2.8354 4.7956 4.7957 4.9020 4.9021 5.6671 5.6673 6.2440 6.2447 6.9679 6.9681 7.0269 7.0279 8.1400 8.1401 8.9466 8.9467 9.5850 9.5853 12.7438 12.7445 13.6083 13.6089 14.2067 14.2078 14.9861 14.9861 k = 0.5902-0.1213-0.0886 ( 3201 PWs) bands (ev): -36.1102 -36.1102 -5.7599 -5.7599 -4.5913 -4.5913 -1.5063 -1.5062 0.1386 0.1386 0.2787 0.2788 1.1090 1.1092 2.0956 2.0957 2.9524 2.9526 4.7575 4.7576 4.9028 4.9029 5.6824 5.6826 6.1690 6.1697 6.9797 6.9799 7.0203 7.0213 8.1673 8.1674 8.9533 8.9534 9.6382 9.6385 12.6727 12.6735 13.5943 13.5948 14.2274 14.2285 15.0277 15.0278 k = 0.5977-0.1112-0.0812 ( 3203 PWs) bands (ev): -36.1102 -36.1102 -5.7476 -5.7476 -4.5813 -4.5813 -1.5693 -1.5693 0.0889 0.0889 0.2309 0.2310 1.1476 1.1477 2.1658 2.1658 3.0693 3.0695 4.7190 4.7191 4.9061 4.9062 5.6962 5.6964 6.0928 6.0934 6.9906 6.9908 7.0144 7.0154 8.1960 8.1961 8.9608 8.9610 9.6900 9.6904 12.5981 12.5989 13.5715 13.5720 14.2535 14.2544 15.0744 15.0746 k = 0.6052-0.1011-0.0739 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.7346 -5.7346 -4.5709 -4.5709 -1.6328 -1.6328 0.0401 0.0401 0.1827 0.1827 1.1900 1.1901 2.2353 2.2354 3.1853 3.1855 4.6802 4.6803 4.9122 4.9122 5.7085 5.7087 6.0163 6.0169 7.0006 7.0008 7.0093 7.0103 8.2260 8.2260 8.9688 8.9689 9.7400 9.7404 12.5205 12.5214 13.5407 13.5411 14.2843 14.2851 15.1263 15.1265 k = 0.6128-0.0910-0.0665 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.7209 -5.7209 -4.5602 -4.5601 -1.6964 -1.6964 -0.0076 -0.0076 0.1350 0.1350 1.2349 1.2351 2.3037 2.3038 3.2997 3.2999 4.6413 4.6414 4.9215 4.9216 5.7187 5.7188 5.9408 5.9413 7.0051 7.0061 7.0095 7.0098 8.2565 8.2566 8.9768 8.9769 9.7877 9.7881 12.4408 12.4417 13.5029 13.5032 14.3191 14.3198 15.1832 15.1835 k = 0.6203-0.0809-0.0591 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.7067 -5.7067 -4.5491 -4.5491 -1.7594 -1.7594 -0.0540 -0.0540 0.0885 0.0885 1.2816 1.2817 2.3705 2.3706 3.4116 3.4118 4.6027 4.6027 4.9347 4.9348 5.7245 5.7245 5.8698 5.8702 7.0018 7.0028 7.0172 7.0174 8.2872 8.2872 8.9846 8.9847 9.8328 9.8332 12.3598 12.3607 13.4596 13.4599 14.3569 14.3575 15.1763 15.1765 k = 0.6278-0.0708-0.0517 ( 3214 PWs) bands (ev): -36.1102 -36.1102 -5.6921 -5.6921 -4.5380 -4.5380 -1.8216 -1.8216 -0.0990 -0.0990 0.0436 0.0436 1.3291 1.3292 2.4353 2.4354 3.5199 3.5201 4.5647 4.5647 4.9520 4.9521 5.7146 5.7150 5.8155 5.8155 6.9992 7.0002 7.0236 7.0238 8.3172 8.3173 8.9919 8.9920 9.8749 9.8754 12.2783 12.2792 13.4125 13.4127 14.3969 14.3973 15.1322 15.1325 k = 0.6353-0.0607-0.0443 ( 3208 PWs) bands (ev): -36.1102 -36.1102 -5.6771 -5.6771 -4.5268 -4.5267 -1.8823 -1.8823 -0.1426 -0.1426 0.0006 0.0006 1.3768 1.3770 2.4977 2.4978 3.6232 3.6234 4.5279 4.5279 4.9739 4.9740 5.6700 5.6707 5.7980 5.7983 6.9970 6.9980 7.0287 7.0289 8.3460 8.3460 8.9984 8.9985 9.9139 9.9143 12.1972 12.1982 13.3632 13.3633 14.4383 14.4386 15.0790 15.0793 k = 0.6428-0.0506-0.0370 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -5.6619 -5.6618 -4.5156 -4.5156 -1.9412 -1.9412 -0.1846 -0.1846 -0.0401 -0.0401 1.4244 1.4246 2.5574 2.5575 3.7195 3.7198 4.4935 4.4935 5.0006 5.0007 5.6052 5.6060 5.8046 5.8050 6.9949 6.9958 7.0325 7.0327 8.3726 8.3726 9.0038 9.0039 9.9493 9.9498 12.1175 12.1185 13.3133 13.3133 14.4804 14.4807 15.0162 15.0165 k = 0.6503-0.0405-0.0296 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -5.6465 -5.6465 -4.5046 -4.5046 -1.9979 -1.9979 -0.2249 -0.2249 -0.0786 -0.0786 1.4713 1.4715 2.6139 2.6140 3.8061 3.8064 4.4628 4.4629 5.0325 5.0327 5.5371 5.5379 5.8201 5.8204 6.9925 6.9934 7.0350 7.0352 8.3962 8.3963 9.0080 9.0081 9.9811 9.9816 12.0401 12.0411 13.2642 13.2642 14.5228 14.5230 14.9445 14.9448 k = 0.6579-0.0304-0.0222 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -5.6313 -5.6313 -4.4939 -4.4939 -2.0519 -2.0519 -0.2636 -0.2636 -0.1146 -0.1146 1.5174 1.5176 2.6671 2.6672 3.8794 3.8796 4.4383 4.4384 5.0699 5.0700 5.4711 5.4718 5.8407 5.8410 6.9894 6.9903 7.0363 7.0365 8.4159 8.4159 9.0107 9.0108 10.0090 10.0095 11.9660 11.9670 13.2172 13.2173 14.5651 14.5652 14.8649 14.8653 k = 0.6654-0.0203-0.0148 ( 3213 PWs) bands (ev): -36.1102 -36.1102 -5.6162 -5.6162 -4.4835 -4.4835 -2.1028 -2.1028 -0.3006 -0.3006 -0.1482 -0.1482 1.5621 1.5623 2.7167 2.7168 3.9346 3.9349 4.4226 4.4227 5.1126 5.1128 5.4101 5.4108 5.8658 5.8661 6.9852 6.9861 7.0365 7.0367 8.4306 8.4307 9.0119 9.0120 10.0329 10.0335 11.8961 11.8972 13.1737 13.1739 14.6068 14.6068 14.7792 14.7795 k = 0.6729-0.0102-0.0074 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.6015 -5.6015 -4.4736 -4.4736 -2.1503 -2.1503 -0.3357 -0.3357 -0.1792 -0.1792 1.6054 1.6056 2.7627 2.7628 3.9679 3.9681 4.4174 4.4175 5.1609 5.1611 5.3568 5.3574 5.8955 5.8958 6.9795 6.9804 7.0357 7.0359 8.4395 8.4396 9.0115 9.0115 10.0528 10.0534 11.8314 11.8325 13.1347 13.1349 14.6477 14.6478 14.6891 14.6894 k = 0.6804-0.0001-0.0000 ( 3215 PWs) bands (ev): -36.1102 -36.1102 -5.5874 -5.5874 -4.4642 -4.4642 -2.1940 -2.1940 -0.3691 -0.3691 -0.2076 -0.2076 1.6470 1.6472 2.8050 2.8051 3.9782 3.9785 4.4206 4.4207 5.2145 5.2147 5.3140 5.3146 5.9300 5.9302 6.9718 6.9727 7.0340 7.0342 8.4416 8.4417 9.0094 9.0095 10.0685 10.0691 11.7727 11.7738 13.1013 13.1015 14.5964 14.5967 14.6876 14.6877 k = 0.6879 0.0100 0.0073 ( 3210 PWs) bands (ev): -36.1102 -36.1102 -5.5741 -5.5741 -4.4553 -4.4553 -2.2335 -2.2335 -0.4006 -0.4006 -0.2335 -0.2334 1.6868 1.6870 2.8436 2.8437 3.9691 3.9693 4.4258 4.4258 5.2732 5.2734 5.2850 5.2856 5.9692 5.9694 6.9619 6.9627 7.0317 7.0318 8.4361 8.4362 9.0058 9.0059 10.0802 10.0808 11.7205 11.7216 13.0741 13.0744 14.5029 14.5032 14.7264 14.7265 k = 0.6954 0.0202 0.0147 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.5618 -5.5618 -4.4470 -4.4469 -2.2686 -2.2686 -0.4302 -0.4302 -0.2567 -0.2567 1.7245 1.7247 2.8787 2.8788 3.9458 3.9461 4.4249 4.4250 5.2724 5.2729 5.3366 5.3368 6.0132 6.0134 6.9493 6.9501 7.0289 7.0291 8.4223 8.4224 9.0008 9.0008 10.0877 10.0883 11.6754 11.6765 13.0538 13.0542 14.4101 14.4105 14.7639 14.7641 k = 0.7030 0.0303 0.0221 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.5508 -5.5508 -4.4391 -4.4391 -2.2990 -2.2990 -0.4580 -0.4580 -0.2772 -0.2772 1.7601 1.7603 2.9104 2.9105 3.9132 3.9135 4.4125 4.4125 5.2772 5.2775 5.4041 5.4043 6.0617 6.0618 6.9339 6.9346 7.0260 7.0261 8.3998 8.3999 8.9945 8.9946 10.0914 10.0919 11.6376 11.6387 13.0410 13.0414 14.3197 14.3200 14.8002 14.8004 k = 0.7105 0.0404 0.0295 ( 3209 PWs) bands (ev): -36.1102 -36.1102 -5.5412 -5.5412 -4.4317 -4.4317 -2.3245 -2.3245 -0.4838 -0.4838 -0.2952 -0.2952 1.7935 1.7937 2.9389 2.9390 3.8746 3.8748 4.3864 4.3865 5.2980 5.2982 5.4752 5.4754 6.1141 6.1143 6.9156 6.9163 7.0233 7.0234 8.3682 8.3683 8.9873 8.9874 10.0912 10.0918 11.6069 11.6081 13.0357 13.0361 14.2328 14.2332 14.8352 14.8354 k = 0.7180 0.0505 0.0369 ( 3204 PWs) bands (ev): -36.1102 -36.1102 -5.5335 -5.5335 -4.4246 -4.4246 -2.3449 -2.3449 -0.5077 -0.5077 -0.3104 -0.3104 1.8247 1.8249 2.9645 2.9646 3.8322 3.8324 4.3480 4.3481 5.3320 5.3321 5.5488 5.5490 6.1697 6.1698 6.8945 6.8953 7.0213 7.0214 8.3276 8.3277 8.9795 8.9796 10.0876 10.0881 11.5831 11.5842 13.0381 13.0386 14.1508 14.1512 14.8691 14.8693 k = 0.7255 0.0606 0.0443 ( 3206 PWs) bands (ev): -36.1102 -36.1102 -5.5278 -5.5278 -4.4176 -4.4176 -2.3601 -2.3601 -0.5296 -0.5296 -0.3231 -0.3230 1.8536 1.8538 2.9875 2.9876 3.7871 3.7874 4.2995 4.2997 5.3756 5.3756 5.6239 5.6242 6.2271 6.2272 6.8712 6.8720 7.0207 7.0208 8.2781 8.2783 8.9714 8.9715 10.0807 10.0812 11.5654 11.5665 13.0482 13.0487 14.0750 14.0754 14.9019 14.9021 k = 0.7330 0.0707 0.0516 ( 3200 PWs) bands (ev): -36.1102 -36.1102 -5.5243 -5.5243 -4.4106 -4.4106 -2.3700 -2.3700 -0.5496 -0.5496 -0.3330 -0.3330 1.8802 1.8804 3.0082 3.0083 3.7405 3.7407 4.2438 4.2440 5.4255 5.4255 5.6993 5.6995 6.2844 6.2845 6.8468 6.8475 7.0222 7.0223 8.2203 8.2205 8.9636 8.9638 10.0710 10.0715 11.5529 11.5540 13.0656 13.0662 14.0065 14.0069 14.9339 14.9341 Writing output data file LiB11.save init_run : 1.65s CPU 10.15s WALL ( 1 calls) electrons : 431.04s CPU 438.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.19s CPU 2.06s WALL ( 1 calls) Called by electrons: c_bands : 431.03s CPU 437.94s WALL ( 1 calls) v_of_rho : 0.06s CPU 1.02s WALL ( 1 calls) v_h : 0.01s CPU 0.04s WALL ( 1 calls) v_xc : 0.04s CPU 0.64s WALL ( 1 calls) newd : 0.32s CPU 0.43s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 295 calls) cegterg : 348.06s CPU 351.07s WALL ( 573 calls) Called by sum_band: Called by *egterg: h_psi : 170.94s CPU 176.20s WALL ( 9707 calls) s_psi : 16.13s CPU 16.62s WALL ( 9707 calls) g_psi : 0.36s CPU 0.39s WALL ( 8839 calls) cdiaghg : 124.11s CPU 122.42s WALL ( 9134 calls) cegterg:over : 32.15s CPU 30.03s WALL ( 8839 calls) cegterg:upda : 4.28s CPU 6.50s WALL ( 8839 calls) cegterg:last : 4.40s CPU 5.10s WALL ( 1715 calls) Called by h_psi: h_psi:vloc : 125.00s CPU 129.84s WALL ( 9707 calls) h_psi:vnl : 45.83s CPU 45.86s WALL ( 9707 calls) add_vuspsi : 12.57s CPU 15.21s WALL ( 9707 calls) General routines calbec : 33.22s CPU 30.58s WALL ( 9707 calls) fft : 0.41s CPU 1.52s WALL ( 19 calls) ffts : 0.01s CPU 0.60s WALL ( 4 calls) fftw : 116.35s CPU 120.71s WALL ( 977600 calls) interpolate : 0.02s CPU 0.62s WALL ( 4 calls) davcio : 0.03s CPU 3.07s WALL ( 590 calls) Parallel routines fft_scatter : 82.09s CPU 83.17s WALL ( 977623 calls) PWSCF : 7m55.47s CPU 9m56.29s WALL This run was terminated on: 23:12:27 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=