Program PWSCF v.5.1.1 starts on 26Jun2015 at 11:46:46 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: ./PbS.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 21 19 5 453 374 59 Max 22 20 6 458 386 63 Sum 1053 925 279 21873 18229 2957 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 419.8800 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673842 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.557600 celldm(5)= 0.557600 celldm(6)= 0.557600 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.557600 0.830110 0.000000 ) a(3) = ( 0.557600 0.297168 0.775095 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.671719 -0.461861 ) b(2) = ( 0.000000 1.204660 -0.461861 ) b(3) = ( 0.000000 0.000000 1.290164 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 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= 323 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0111111 -0.0074635 -0.0051318), wk = 0.0030960 k( 3) = ( 0.0222222 -0.0149271 -0.0102636), wk = 0.0030960 k( 4) = ( 0.0333333 -0.0223906 -0.0153954), wk = 0.0030960 k( 5) = ( 0.0444444 -0.0298542 -0.0205272), wk = 0.0030960 k( 6) = ( 0.0555556 -0.0373177 -0.0256590), wk = 0.0030960 k( 7) = ( 0.0666667 -0.0447813 -0.0307908), wk = 0.0030960 k( 8) = ( 0.0777778 -0.0522448 -0.0359226), wk = 0.0030960 k( 9) = ( 0.0888889 -0.0597083 -0.0410544), wk = 0.0030960 k( 10) = ( 0.1000000 -0.0671719 -0.0461861), wk = 0.0030960 k( 11) = ( 0.1111111 -0.0746354 -0.0513179), wk = 0.0030960 k( 12) = ( 0.1222222 -0.0820990 -0.0564497), wk = 0.0030960 k( 13) = ( 0.1333333 -0.0895625 -0.0615815), wk = 0.0030960 k( 14) = ( 0.1444444 -0.0970260 -0.0667133), wk = 0.0030960 k( 15) = ( 0.1555556 -0.1044896 -0.0718451), wk = 0.0030960 k( 16) = ( 0.1666667 -0.1119531 -0.0769769), wk = 0.0030960 k( 17) = ( 0.1777778 -0.1194167 -0.0821087), wk = 0.0030960 k( 18) = ( 0.1888889 -0.1268802 -0.0872405), wk = 0.0030960 k( 19) = ( 0.2000000 -0.1343438 -0.0923723), wk = 0.0030960 k( 20) = ( 0.2111111 -0.1418073 -0.0975041), wk = 0.0030960 k( 21) = ( 0.2222222 -0.1492708 -0.1026359), wk = 0.0030960 k( 22) = ( 0.2333333 -0.1567344 -0.1077677), wk = 0.0030960 k( 23) = ( 0.2444444 -0.1641979 -0.1128995), wk = 0.0030960 k( 24) = ( 0.2555556 -0.1716615 -0.1180313), wk = 0.0030960 k( 25) = ( 0.2666667 -0.1791250 -0.1231631), wk = 0.0030960 k( 26) = ( 0.2777778 -0.1865886 -0.1282949), wk = 0.0030960 k( 27) = ( 0.2888889 -0.1940521 -0.1334266), wk = 0.0030960 k( 28) = ( 0.3000000 -0.2015156 -0.1385584), wk = 0.0030960 k( 29) = ( 0.3111111 -0.2089792 -0.1436902), wk = 0.0030960 k( 30) = ( 0.3222222 -0.2164427 -0.1488220), wk = 0.0030960 k( 31) = ( 0.3333333 -0.2239063 -0.1539538), wk = 0.0030960 k( 32) = ( 0.3444444 -0.2313698 -0.1590856), wk = 0.0030960 k( 33) = ( 0.3555556 -0.2388334 -0.1642174), wk = 0.0030960 k( 34) = ( 0.3666667 -0.2462969 -0.1693492), wk = 0.0030960 k( 35) = ( 0.3777778 -0.2537604 -0.1744810), wk = 0.0030960 k( 36) = ( 0.3888889 -0.2612240 -0.1796128), wk = 0.0030960 k( 37) = ( 0.4000000 -0.2686875 -0.1847446), wk = 0.0030960 k( 38) = ( 0.4111111 -0.2761511 -0.1898764), wk = 0.0030960 k( 39) = ( 0.4222222 -0.2836146 -0.1950082), wk = 0.0030960 k( 40) = ( 0.4333333 -0.2910781 -0.2001400), wk = 0.0030960 k( 41) = ( 0.4444444 -0.2985417 -0.2052718), wk = 0.0030960 k( 42) = ( 0.4555556 -0.3060052 -0.2104036), wk = 0.0030960 k( 43) = ( 0.4666667 -0.3134688 -0.2155354), wk = 0.0030960 k( 44) = ( 0.4777778 -0.3209323 -0.2206671), wk = 0.0030960 k( 45) = ( 0.4888889 -0.3283959 -0.2257989), wk = 0.0030960 k( 46) = ( 0.5000000 -0.3358594 -0.2309307), wk = 0.0030960 k( 47) = ( 0.5000000 -0.3358594 -0.2309307), wk = 0.0030960 k( 48) = ( 0.5000000 -0.3277233 -0.2427636), wk = 0.0030960 k( 49) = ( 0.5000000 -0.3195872 -0.2545965), wk = 0.0030960 k( 50) = ( 0.5000000 -0.3114512 -0.2664294), wk = 0.0030960 k( 51) = ( 0.5000000 -0.3033151 -0.2782623), wk = 0.0030960 k( 52) = ( 0.5000000 -0.2951790 -0.2900952), wk = 0.0030960 k( 53) = ( 0.5000000 -0.2870429 -0.3019281), wk = 0.0030960 k( 54) = ( 0.5000000 -0.2789069 -0.3137609), wk = 0.0030960 k( 55) = ( 0.5000000 -0.2707708 -0.3255938), wk = 0.0030960 k( 56) = ( 0.5000000 -0.2626347 -0.3374267), wk = 0.0030960 k( 57) = ( 0.5000000 -0.2544986 -0.3492596), wk = 0.0030960 k( 58) = ( 0.5000000 -0.2463626 -0.3610925), wk = 0.0030960 k( 59) = ( 0.5000000 -0.2382265 -0.3729254), wk = 0.0030960 k( 60) = ( 0.5000000 -0.2300904 -0.3847583), wk = 0.0030960 k( 61) = ( 0.5000000 -0.2219543 -0.3965912), wk = 0.0030960 k( 62) = ( 0.5000000 -0.2138183 -0.4084241), wk = 0.0030960 k( 63) = ( 0.5000000 -0.2056822 -0.4202569), wk = 0.0030960 k( 64) = ( 0.5000000 -0.1975461 -0.4320898), wk = 0.0030960 k( 65) = ( 0.5000000 -0.1894100 -0.4439227), wk = 0.0030960 k( 66) = ( 0.5000000 -0.1812740 -0.4557556), wk = 0.0030960 k( 67) = ( 0.5000000 -0.1731379 -0.4675885), wk = 0.0030960 k( 68) = ( 0.5000000 -0.1650018 -0.4794214), wk = 0.0030960 k( 69) = ( 0.5000000 -0.1568657 -0.4912543), wk = 0.0030960 k( 70) = ( 0.5000000 -0.1487297 -0.5030872), wk = 0.0030960 k( 71) = ( 0.5000000 -0.1405936 -0.5149200), wk = 0.0030960 k( 72) = ( 0.5000000 -0.1324575 -0.5267529), wk = 0.0030960 k( 73) = ( 0.5000000 -0.1243214 -0.5385858), wk = 0.0030960 k( 74) = ( 0.5000000 -0.1161854 -0.5504187), wk = 0.0030960 k( 75) = ( 0.5000000 -0.1080493 -0.5622516), wk = 0.0030960 k( 76) = ( 0.5000000 -0.0999132 -0.5740845), wk = 0.0030960 k( 77) = ( 0.5000000 -0.0917771 -0.5859174), wk = 0.0030960 k( 78) = ( 0.5000000 -0.0836411 -0.5977503), wk = 0.0030960 k( 79) = ( 0.5000000 -0.0755050 -0.6095831), wk = 0.0030960 k( 80) = ( 0.5000000 -0.0673689 -0.6214160), wk = 0.0030960 k( 81) = ( 0.5000000 -0.0592328 -0.6332489), wk = 0.0030960 k( 82) = ( 0.5000000 -0.0510968 -0.6450818), wk = 0.0030960 k( 83) = ( 0.7636158 0.0893950 -0.2786411), wk = 0.0030960 k( 84) = ( 0.7568564 0.0939354 -0.2667985), wk = 0.0030960 k( 85) = ( 0.7500970 0.0984758 -0.2549559), wk = 0.0030960 k( 86) = ( 0.7433376 0.1030162 -0.2431133), wk = 0.0030960 k( 87) = ( 0.7365783 0.1075566 -0.2312707), wk = 0.0030960 k( 88) = ( 0.7298189 0.1120970 -0.2194281), wk = 0.0030960 k( 89) = ( 0.7230595 0.1166374 -0.2075855), wk = 0.0030960 k( 90) = ( 0.7163001 0.1211778 -0.1957429), wk = 0.0030960 k( 91) = ( 0.7095408 0.1257182 -0.1839003), wk = 0.0030960 k( 92) = ( 0.7027814 0.1302586 -0.1720577), wk = 0.0030960 k( 93) = ( 0.6960220 0.1347990 -0.1602151), wk = 0.0030960 k( 94) = ( 0.6892626 0.1393394 -0.1483725), wk = 0.0030960 k( 95) = ( 0.6825032 0.1438798 -0.1365299), wk = 0.0030960 k( 96) = ( 0.6757439 0.1484202 -0.1246873), wk = 0.0030960 k( 97) = ( 0.6689845 0.1529606 -0.1128447), wk = 0.0030960 k( 98) = ( 0.6622251 0.1575010 -0.1010021), wk = 0.0030960 k( 99) = ( 0.6554657 0.1620414 -0.0891595), wk = 0.0030960 k( 100) = ( 0.6487063 0.1665818 -0.0773169), wk = 0.0030960 k( 101) = ( 0.6419470 0.1711222 -0.0654743), wk = 0.0030960 k( 102) = ( 0.6351876 0.1756627 -0.0536317), wk = 0.0030960 k( 103) = ( 0.6284282 0.1802031 -0.0417891), wk = 0.0030960 k( 104) = ( 0.6216688 0.1847435 -0.0299465), wk = 0.0030960 k( 105) = ( 0.6149094 0.1892839 -0.0181039), wk = 0.0030960 k( 106) = ( 0.6081501 0.1938243 -0.0062613), wk = 0.0030960 k( 107) = ( 0.6013907 0.1983647 0.0055813), wk = 0.0030960 k( 108) = ( 0.5946313 0.2029051 0.0174239), wk = 0.0030960 k( 109) = ( 0.5878719 0.2074455 0.0292665), wk = 0.0030960 k( 110) = ( 0.5811125 0.2119859 0.0411091), wk = 0.0030960 k( 111) = ( 0.5743532 0.2165263 0.0529517), wk = 0.0030960 k( 112) = ( 0.5675938 0.2210667 0.0647943), wk = 0.0030960 k( 113) = ( 0.5608344 0.2256071 0.0766369), wk = 0.0030960 k( 114) = ( 0.5540750 0.2301475 0.0884795), wk = 0.0030960 k( 115) = ( 0.5473157 0.2346879 0.1003221), wk = 0.0030960 k( 116) = ( 0.5405563 0.2392283 0.1121647), wk = 0.0030960 k( 117) = ( 0.5337969 0.2437687 0.1240073), wk = 0.0030960 k( 118) = ( 0.5270375 0.2483091 0.1358499), wk = 0.0030960 k( 119) = ( 0.5202781 0.2528495 0.1476925), wk = 0.0030960 k( 120) = ( 0.5135188 0.2573899 0.1595351), wk = 0.0030960 k( 121) = ( 0.5067594 0.2619303 0.1713777), wk = 0.0030960 k( 122) = ( 0.5000000 0.2664707 0.1832203), wk = 0.0030960 k( 123) = ( 0.5000000 0.2664707 0.1832203), wk = 0.0030960 k( 124) = ( 0.4878049 0.2599714 0.1787515), wk = 0.0030960 k( 125) = ( 0.4756098 0.2534721 0.1742828), wk = 0.0030960 k( 126) = ( 0.4634146 0.2469728 0.1698140), wk = 0.0030960 k( 127) = ( 0.4512195 0.2404735 0.1653452), wk = 0.0030960 k( 128) = ( 0.4390244 0.2339743 0.1608764), wk = 0.0030960 k( 129) = ( 0.4268293 0.2274750 0.1564076), wk = 0.0030960 k( 130) = ( 0.4146341 0.2209757 0.1519388), wk = 0.0030960 k( 131) = ( 0.4024390 0.2144764 0.1474700), wk = 0.0030960 k( 132) = ( 0.3902439 0.2079771 0.1430012), wk = 0.0030960 k( 133) = ( 0.3780488 0.2014778 0.1385324), wk = 0.0030960 k( 134) = ( 0.3658537 0.1949786 0.1340637), wk = 0.0030960 k( 135) = ( 0.3536585 0.1884793 0.1295949), wk = 0.0030960 k( 136) = ( 0.3414634 0.1819800 0.1251261), wk = 0.0030960 k( 137) = ( 0.3292683 0.1754807 0.1206573), wk = 0.0030960 k( 138) = ( 0.3170732 0.1689814 0.1161885), wk = 0.0030960 k( 139) = ( 0.3048781 0.1624821 0.1117197), wk = 0.0030960 k( 140) = ( 0.2926829 0.1559828 0.1072509), wk = 0.0030960 k( 141) = ( 0.2804878 0.1494836 0.1027821), wk = 0.0030960 k( 142) = ( 0.2682927 0.1429843 0.0983134), wk = 0.0030960 k( 143) = ( 0.2560976 0.1364850 0.0938446), wk = 0.0030960 k( 144) = ( 0.2439024 0.1299857 0.0893758), wk = 0.0030960 k( 145) = ( 0.2317073 0.1234864 0.0849070), wk = 0.0030960 k( 146) = ( 0.2195122 0.1169871 0.0804382), wk = 0.0030960 k( 147) = ( 0.2073171 0.1104878 0.0759694), wk = 0.0030960 k( 148) = ( 0.1951219 0.1039886 0.0715006), wk = 0.0030960 k( 149) = ( 0.1829268 0.0974893 0.0670318), wk = 0.0030960 k( 150) = ( 0.1707317 0.0909900 0.0625630), wk = 0.0030960 k( 151) = ( 0.1585366 0.0844907 0.0580943), wk = 0.0030960 k( 152) = ( 0.1463415 0.0779914 0.0536255), wk = 0.0030960 k( 153) = ( 0.1341463 0.0714921 0.0491567), wk = 0.0030960 k( 154) = ( 0.1219512 0.0649929 0.0446879), wk = 0.0030960 k( 155) = ( 0.1097561 0.0584936 0.0402191), wk = 0.0030960 k( 156) = ( 0.0975610 0.0519943 0.0357503), wk = 0.0030960 k( 157) = ( 0.0853658 0.0454950 0.0312815), wk = 0.0030960 k( 158) = ( 0.0731707 0.0389957 0.0268127), wk = 0.0030960 k( 159) = ( 0.0609756 0.0324964 0.0223439), wk = 0.0030960 k( 160) = ( 0.0487805 0.0259971 0.0178752), wk = 0.0030960 k( 161) = ( 0.0365854 0.0194979 0.0134064), wk = 0.0030960 k( 162) = ( 0.0243902 0.0129986 0.0089376), wk = 0.0030960 k( 163) = ( 0.0121951 0.0064993 0.0044688), wk = 0.0030960 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 166) = ( 0.0068184 -0.0045800 -0.0119460), wk = 0.0030960 k( 167) = ( 0.0136367 -0.0091601 -0.0238919), wk = 0.0030960 k( 168) = ( 0.0204551 -0.0137401 -0.0358379), wk = 0.0030960 k( 169) = ( 0.0272735 -0.0183201 -0.0477838), wk = 0.0030960 k( 170) = ( 0.0340919 -0.0229001 -0.0597298), wk = 0.0030960 k( 171) = ( 0.0409102 -0.0274802 -0.0716757), wk = 0.0030960 k( 172) = ( 0.0477286 -0.0320602 -0.0836217), wk = 0.0030960 k( 173) = ( 0.0545470 -0.0366402 -0.0955677), wk = 0.0030960 k( 174) = ( 0.0613653 -0.0412203 -0.1075136), wk = 0.0030960 k( 175) = ( 0.0681837 -0.0458003 -0.1194596), wk = 0.0030960 k( 176) = ( 0.0750021 -0.0503803 -0.1314056), wk = 0.0030960 k( 177) = ( 0.0818205 -0.0549603 -0.1433515), wk = 0.0030960 k( 178) = ( 0.0886388 -0.0595404 -0.1552975), wk = 0.0030960 k( 179) = ( 0.0954572 -0.0641204 -0.1672434), wk = 0.0030960 k( 180) = ( 0.1022756 -0.0687004 -0.1791894), wk = 0.0030960 k( 181) = ( 0.1090940 -0.0732805 -0.1911354), wk = 0.0030960 k( 182) = ( 0.1159123 -0.0778605 -0.2030813), wk = 0.0030960 k( 183) = ( 0.1227307 -0.0824405 -0.2150273), wk = 0.0030960 k( 184) = ( 0.1295491 -0.0870205 -0.2269732), wk = 0.0030960 k( 185) = ( 0.1363675 -0.0916006 -0.2389192), wk = 0.0030960 k( 186) = ( 0.1431858 -0.0961806 -0.2508651), wk = 0.0030960 k( 187) = ( 0.1500042 -0.1007606 -0.2628111), wk = 0.0030960 k( 188) = ( 0.1568226 -0.1053407 -0.2747571), wk = 0.0030960 k( 189) = ( 0.1636409 -0.1099207 -0.2867030), wk = 0.0030960 k( 190) = ( 0.1704593 -0.1145007 -0.2986490), wk = 0.0030960 k( 191) = ( 0.1772777 -0.1190808 -0.3105949), wk = 0.0030960 k( 192) = ( 0.1840961 -0.1236608 -0.3225409), wk = 0.0030960 k( 193) = ( 0.1909144 -0.1282408 -0.3344869), wk = 0.0030960 k( 194) = ( 0.1977328 -0.1328208 -0.3464328), wk = 0.0030960 k( 195) = ( 0.2045512 -0.1374009 -0.3583788), wk = 0.0030960 k( 196) = ( 0.2113695 -0.1419809 -0.3703247), wk = 0.0030960 k( 197) = ( 0.2181879 -0.1465609 -0.3822707), wk = 0.0030960 k( 198) = ( 0.2250063 -0.1511410 -0.3942167), wk = 0.0030960 k( 199) = ( 0.2318247 -0.1557210 -0.4061626), wk = 0.0030960 k( 200) = ( 0.2386430 -0.1603010 -0.4181086), wk = 0.0030960 k( 201) = ( 0.2454614 -0.1648810 -0.4300545), wk = 0.0030960 k( 202) = ( 0.2522798 -0.1694611 -0.4420005), wk = 0.0030960 k( 203) = ( 0.2590982 -0.1740411 -0.4539465), wk = 0.0030960 k( 204) = ( 0.2659165 -0.1786211 -0.4658924), wk = 0.0030960 k( 205) = ( 0.2727349 -0.1832012 -0.4778384), wk = 0.0030960 k( 206) = ( 0.2795533 -0.1877812 -0.4897843), wk = 0.0030960 k( 207) = ( 0.2863716 -0.1923612 -0.5017303), wk = 0.0030960 k( 208) = ( 0.2931900 -0.1969412 -0.5136763), wk = 0.0030960 k( 209) = ( 0.3000084 -0.2015213 -0.5256222), wk = 0.0030960 k( 210) = ( 0.3068268 -0.2061013 -0.5375682), wk = 0.0030960 k( 211) = ( 0.3136451 -0.2106813 -0.5495141), wk = 0.0030960 k( 212) = ( 0.3204635 -0.2152614 -0.5614601), wk = 0.0030960 k( 213) = ( 0.3272819 -0.2198414 -0.5734060), wk = 0.0030960 k( 214) = ( 0.3341002 -0.2244214 -0.5853520), wk = 0.0030960 k( 215) = ( 0.3409186 -0.2290014 -0.5972980), wk = 0.0030960 k( 216) = ( 0.3477370 -0.2335815 -0.6092439), wk = 0.0030960 k( 217) = ( 0.3545554 -0.2381615 -0.6211899), wk = 0.0030960 k( 218) = ( 0.3613737 -0.2427415 -0.6331358), wk = 0.0030960 k( 219) = ( 0.3681921 -0.2473216 -0.6450818), wk = 0.0030960 k( 220) = ( 0.6318079 0.0191491 -0.4618615), wk = 0.0030960 k( 221) = ( 0.6252175 0.0315152 -0.4618615), wk = 0.0030960 k( 222) = ( 0.6186271 0.0438813 -0.4618615), wk = 0.0030960 k( 223) = ( 0.6120367 0.0562474 -0.4618615), wk = 0.0030960 k( 224) = ( 0.6054463 0.0686134 -0.4618615), wk = 0.0030960 k( 225) = ( 0.5988559 0.0809795 -0.4618615), wk = 0.0030960 k( 226) = ( 0.5922655 0.0933456 -0.4618615), wk = 0.0030960 k( 227) = ( 0.5856751 0.1057117 -0.4618615), wk = 0.0030960 k( 228) = ( 0.5790847 0.1180777 -0.4618615), wk = 0.0030960 k( 229) = ( 0.5724943 0.1304438 -0.4618615), wk = 0.0030960 k( 230) = ( 0.5659040 0.1428099 -0.4618615), wk = 0.0030960 k( 231) = ( 0.5593136 0.1551760 -0.4618615), wk = 0.0030960 k( 232) = ( 0.5527232 0.1675421 -0.4618615), wk = 0.0030960 k( 233) = ( 0.5461328 0.1799081 -0.4618615), wk = 0.0030960 k( 234) = ( 0.5395424 0.1922742 -0.4618615), wk = 0.0030960 k( 235) = ( 0.5329520 0.2046403 -0.4618615), wk = 0.0030960 k( 236) = ( 0.5263616 0.2170064 -0.4618615), wk = 0.0030960 k( 237) = ( 0.5197712 0.2293725 -0.4618615), wk = 0.0030960 k( 238) = ( 0.5131808 0.2417385 -0.4618615), wk = 0.0030960 k( 239) = ( 0.5065904 0.2541046 -0.4618615), wk = 0.0030960 k( 240) = ( 0.5000000 0.2664707 -0.4618615), wk = 0.0030960 k( 241) = ( 0.5000000 0.2664707 -0.4618615), wk = 0.0030960 k( 242) = ( 0.5077534 0.2706028 -0.4510838), wk = 0.0030960 k( 243) = ( 0.5155068 0.2747349 -0.4403061), wk = 0.0030960 k( 244) = ( 0.5232602 0.2788670 -0.4295285), wk = 0.0030960 k( 245) = ( 0.5310136 0.2829991 -0.4187508), wk = 0.0030960 k( 246) = ( 0.5387670 0.2871312 -0.4079731), wk = 0.0030960 k( 247) = ( 0.5465204 0.2912634 -0.3971955), wk = 0.0030960 k( 248) = ( 0.5542738 0.2953955 -0.3864178), wk = 0.0030960 k( 249) = ( 0.5620272 0.2995276 -0.3756401), wk = 0.0030960 k( 250) = ( 0.5697806 0.3036597 -0.3648625), wk = 0.0030960 k( 251) = ( 0.5775341 0.3077918 -0.3540848), wk = 0.0030960 k( 252) = ( 0.5852875 0.3119239 -0.3433071), wk = 0.0030960 k( 253) = ( 0.5930409 0.3160560 -0.3325295), wk = 0.0030960 k( 254) = ( 0.6007943 0.3201881 -0.3217518), wk = 0.0030960 k( 255) = ( 0.6085477 0.3243202 -0.3109741), wk = 0.0030960 k( 256) = ( 0.6163011 0.3284523 -0.3001965), wk = 0.0030960 k( 257) = ( 0.6240545 0.3325845 -0.2894188), wk = 0.0030960 k( 258) = ( 0.6318079 0.3367166 -0.2786411), wk = 0.0030960 k( 259) = ( 0.6318079 0.3367166 -0.2786411), wk = 0.0030960 k( 260) = ( 0.6279312 0.3346505 -0.2650570), wk = 0.0030960 k( 261) = ( 0.6240545 0.3325845 -0.2514728), wk = 0.0030960 k( 262) = ( 0.6201778 0.3305184 -0.2378887), wk = 0.0030960 k( 263) = ( 0.6163011 0.3284523 -0.2243045), wk = 0.0030960 k( 264) = ( 0.6124244 0.3263863 -0.2107203), wk = 0.0030960 k( 265) = ( 0.6085477 0.3243202 -0.1971362), wk = 0.0030960 k( 266) = ( 0.6046710 0.3222542 -0.1835520), wk = 0.0030960 k( 267) = ( 0.6007943 0.3201881 -0.1699678), wk = 0.0030960 k( 268) = ( 0.5969176 0.3181221 -0.1563837), wk = 0.0030960 k( 269) = ( 0.5930409 0.3160560 -0.1427995), wk = 0.0030960 k( 270) = ( 0.5891642 0.3139900 -0.1292154), wk = 0.0030960 k( 271) = ( 0.5852875 0.3119239 -0.1156312), wk = 0.0030960 k( 272) = ( 0.5814108 0.3098579 -0.1020471), wk = 0.0030960 k( 273) = ( 0.5775341 0.3077918 -0.0884629), wk = 0.0030960 k( 274) = ( 0.5736573 0.3057257 -0.0748787), wk = 0.0030960 k( 275) = ( 0.5697806 0.3036597 -0.0612946), wk = 0.0030960 k( 276) = ( 0.5659040 0.3015936 -0.0477104), wk = 0.0030960 k( 277) = ( 0.5620272 0.2995276 -0.0341262), wk = 0.0030960 k( 278) = ( 0.5581505 0.2974615 -0.0205421), wk = 0.0030960 k( 279) = ( 0.5542738 0.2953955 -0.0069579), wk = 0.0030960 k( 280) = ( 0.5503971 0.2933294 0.0066262), wk = 0.0030960 k( 281) = ( 0.5465204 0.2912634 0.0202104), wk = 0.0030960 k( 282) = ( 0.5426437 0.2891973 0.0337946), wk = 0.0030960 k( 283) = ( 0.5387670 0.2871312 0.0473787), wk = 0.0030960 k( 284) = ( 0.5348903 0.2850652 0.0609629), wk = 0.0030960 k( 285) = ( 0.5310136 0.2829991 0.0745471), wk = 0.0030960 k( 286) = ( 0.5271369 0.2809331 0.0881312), wk = 0.0030960 k( 287) = ( 0.5232602 0.2788670 0.1017154), wk = 0.0030960 k( 288) = ( 0.5193835 0.2768010 0.1152995), wk = 0.0030960 k( 289) = ( 0.5155068 0.2747349 0.1288837), wk = 0.0030960 k( 290) = ( 0.5116301 0.2726689 0.1424678), wk = 0.0030960 k( 291) = ( 0.5077534 0.2706028 0.1560520), wk = 0.0030960 k( 292) = ( 0.5038767 0.2685367 0.1696362), wk = 0.0030960 k( 293) = ( 0.5000000 0.2664707 0.1832203), wk = 0.0030960 k( 294) = ( 0.5000000 -0.3358594 -0.2309307), wk = 0.0030960 k( 295) = ( 0.5090902 -0.3266708 -0.2246128), wk = 0.0030960 k( 296) = ( 0.5181804 -0.3174821 -0.2182949), wk = 0.0030960 k( 297) = ( 0.5272706 -0.3082935 -0.2119769), wk = 0.0030960 k( 298) = ( 0.5363608 -0.2991048 -0.2056590), wk = 0.0030960 k( 299) = ( 0.5454510 -0.2899162 -0.1993410), wk = 0.0030960 k( 300) = ( 0.5545412 -0.2807275 -0.1930231), wk = 0.0030960 k( 301) = ( 0.5636314 -0.2715389 -0.1867051), wk = 0.0030960 k( 302) = ( 0.5727216 -0.2623502 -0.1803872), wk = 0.0030960 k( 303) = ( 0.5818118 -0.2531616 -0.1740693), wk = 0.0030960 k( 304) = ( 0.5909020 -0.2439730 -0.1677513), wk = 0.0030960 k( 305) = ( 0.5999922 -0.2347843 -0.1614334), wk = 0.0030960 k( 306) = ( 0.6090824 -0.2255957 -0.1551154), wk = 0.0030960 k( 307) = ( 0.6181726 -0.2164070 -0.1487975), wk = 0.0030960 k( 308) = ( 0.6272628 -0.2072184 -0.1424795), wk = 0.0030960 k( 309) = ( 0.6363530 -0.1980297 -0.1361616), wk = 0.0030960 k( 310) = ( 0.6454432 -0.1888411 -0.1298437), wk = 0.0030960 k( 311) = ( 0.6545334 -0.1796524 -0.1235257), wk = 0.0030960 k( 312) = ( 0.6636236 -0.1704638 -0.1172078), wk = 0.0030960 k( 313) = ( 0.6727138 -0.1612752 -0.1108898), wk = 0.0030960 k( 314) = ( 0.6818040 -0.1520865 -0.1045719), wk = 0.0030960 k( 315) = ( 0.6908942 -0.1428979 -0.0982539), wk = 0.0030960 k( 316) = ( 0.6999844 -0.1337092 -0.0919360), wk = 0.0030960 k( 317) = ( 0.7090746 -0.1245206 -0.0856181), wk = 0.0030960 k( 318) = ( 0.7181648 -0.1153319 -0.0793001), wk = 0.0030960 k( 319) = ( 0.7272550 -0.1061433 -0.0729822), wk = 0.0030960 k( 320) = ( 0.7363452 -0.0969546 -0.0666642), wk = 0.0030960 k( 321) = ( 0.7454354 -0.0877660 -0.0603463), wk = 0.0030960 k( 322) = ( 0.7545256 -0.0785774 -0.0540283), wk = 0.0030960 k( 323) = ( 0.7636158 -0.0693887 -0.0477104), wk = 0.0030960 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 2) = ( 0.0111111 0.0000000 0.0000000), wk = 0.0030960 k( 3) = ( 0.0222222 0.0000000 0.0000000), wk = 0.0030960 k( 4) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0030960 k( 5) = ( 0.0444444 0.0000000 0.0000000), wk = 0.0030960 k( 6) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0030960 k( 7) = ( 0.0666667 0.0000000 0.0000000), wk = 0.0030960 k( 8) = ( 0.0777778 0.0000000 0.0000000), wk = 0.0030960 k( 9) = ( 0.0888889 0.0000000 0.0000000), wk = 0.0030960 k( 10) = ( 0.1000000 0.0000000 0.0000000), wk = 0.0030960 k( 11) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0030960 k( 12) = ( 0.1222222 0.0000000 0.0000000), wk = 0.0030960 k( 13) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0030960 k( 14) = ( 0.1444444 0.0000000 0.0000000), wk = 0.0030960 k( 15) = ( 0.1555556 0.0000000 0.0000000), wk = 0.0030960 k( 16) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0030960 k( 17) = ( 0.1777778 0.0000000 0.0000000), wk = 0.0030960 k( 18) = ( 0.1888889 0.0000000 0.0000000), wk = 0.0030960 k( 19) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0030960 k( 20) = ( 0.2111111 0.0000000 0.0000000), wk = 0.0030960 k( 21) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0030960 k( 22) = ( 0.2333333 0.0000000 0.0000000), wk = 0.0030960 k( 23) = ( 0.2444444 0.0000000 0.0000000), wk = 0.0030960 k( 24) = ( 0.2555556 0.0000000 0.0000000), wk = 0.0030960 k( 25) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0030960 k( 26) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0030960 k( 27) = ( 0.2888889 0.0000000 0.0000000), wk = 0.0030960 k( 28) = ( 0.3000000 0.0000000 0.0000000), wk = 0.0030960 k( 29) = ( 0.3111111 0.0000000 0.0000000), wk = 0.0030960 k( 30) = ( 0.3222222 0.0000000 0.0000000), wk = 0.0030960 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0030960 k( 32) = ( 0.3444444 0.0000000 0.0000000), wk = 0.0030960 k( 33) = ( 0.3555556 0.0000000 0.0000000), wk = 0.0030960 k( 34) = ( 0.3666667 0.0000000 0.0000000), wk = 0.0030960 k( 35) = ( 0.3777778 0.0000000 0.0000000), wk = 0.0030960 k( 36) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0030960 k( 37) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0030960 k( 38) = ( 0.4111111 0.0000000 0.0000000), wk = 0.0030960 k( 39) = ( 0.4222222 0.0000000 0.0000000), wk = 0.0030960 k( 40) = ( 0.4333333 0.0000000 0.0000000), wk = 0.0030960 k( 41) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0030960 k( 42) = ( 0.4555556 0.0000000 0.0000000), wk = 0.0030960 k( 43) = ( 0.4666667 0.0000000 0.0000000), wk = 0.0030960 k( 44) = ( 0.4777778 0.0000000 0.0000000), wk = 0.0030960 k( 45) = ( 0.4888889 0.0000000 0.0000000), wk = 0.0030960 k( 46) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 47) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 48) = ( 0.5000000 0.0067538 -0.0067538), wk = 0.0030960 k( 49) = ( 0.5000000 0.0135077 -0.0135077), wk = 0.0030960 k( 50) = ( 0.5000000 0.0202615 -0.0202615), wk = 0.0030960 k( 51) = ( 0.5000000 0.0270153 -0.0270153), wk = 0.0030960 k( 52) = ( 0.5000000 0.0337692 -0.0337692), wk = 0.0030960 k( 53) = ( 0.5000000 0.0405230 -0.0405230), wk = 0.0030960 k( 54) = ( 0.5000000 0.0472768 -0.0472768), wk = 0.0030960 k( 55) = ( 0.5000000 0.0540307 -0.0540307), wk = 0.0030960 k( 56) = ( 0.5000000 0.0607845 -0.0607845), wk = 0.0030960 k( 57) = ( 0.5000000 0.0675384 -0.0675383), wk = 0.0030960 k( 58) = ( 0.5000000 0.0742922 -0.0742922), wk = 0.0030960 k( 59) = ( 0.5000000 0.0810460 -0.0810460), wk = 0.0030960 k( 60) = ( 0.5000000 0.0877999 -0.0877998), wk = 0.0030960 k( 61) = ( 0.5000000 0.0945537 -0.0945537), wk = 0.0030960 k( 62) = ( 0.5000000 0.1013075 -0.1013075), wk = 0.0030960 k( 63) = ( 0.5000000 0.1080614 -0.1080614), wk = 0.0030960 k( 64) = ( 0.5000000 0.1148152 -0.1148152), wk = 0.0030960 k( 65) = ( 0.5000000 0.1215690 -0.1215690), wk = 0.0030960 k( 66) = ( 0.5000000 0.1283229 -0.1283229), wk = 0.0030960 k( 67) = ( 0.5000000 0.1350767 -0.1350767), wk = 0.0030960 k( 68) = ( 0.5000000 0.1418305 -0.1418305), wk = 0.0030960 k( 69) = ( 0.5000000 0.1485844 -0.1485844), wk = 0.0030960 k( 70) = ( 0.5000000 0.1553382 -0.1553382), wk = 0.0030960 k( 71) = ( 0.5000000 0.1620920 -0.1620920), wk = 0.0030960 k( 72) = ( 0.5000000 0.1688459 -0.1688459), wk = 0.0030960 k( 73) = ( 0.5000000 0.1755997 -0.1755997), wk = 0.0030960 k( 74) = ( 0.5000000 0.1823535 -0.1823535), wk = 0.0030960 k( 75) = ( 0.5000000 0.1891074 -0.1891074), wk = 0.0030960 k( 76) = ( 0.5000000 0.1958612 -0.1958612), wk = 0.0030960 k( 77) = ( 0.5000000 0.2026150 -0.2026150), wk = 0.0030960 k( 78) = ( 0.5000000 0.2093689 -0.2093689), wk = 0.0030960 k( 79) = ( 0.5000000 0.2161227 -0.2161227), wk = 0.0030960 k( 80) = ( 0.5000000 0.2228765 -0.2228765), wk = 0.0030960 k( 81) = ( 0.5000000 0.2296304 -0.2296304), wk = 0.0030960 k( 82) = ( 0.5000000 0.2363842 -0.2363842), wk = 0.0030960 k( 83) = ( 0.7636158 0.5000000 0.2363842), wk = 0.0030960 k( 84) = ( 0.7568564 0.5000000 0.2431436), wk = 0.0030960 k( 85) = ( 0.7500970 0.5000000 0.2499030), wk = 0.0030960 k( 86) = ( 0.7433376 0.5000000 0.2566624), wk = 0.0030960 k( 87) = ( 0.7365783 0.5000000 0.2634217), wk = 0.0030960 k( 88) = ( 0.7298189 0.5000000 0.2701811), wk = 0.0030960 k( 89) = ( 0.7230595 0.5000000 0.2769405), wk = 0.0030960 k( 90) = ( 0.7163001 0.5000000 0.2836999), wk = 0.0030960 k( 91) = ( 0.7095408 0.5000000 0.2904593), wk = 0.0030960 k( 92) = ( 0.7027814 0.5000000 0.2972186), wk = 0.0030960 k( 93) = ( 0.6960220 0.5000000 0.3039780), wk = 0.0030960 k( 94) = ( 0.6892626 0.5000000 0.3107374), wk = 0.0030960 k( 95) = ( 0.6825032 0.5000000 0.3174968), wk = 0.0030960 k( 96) = ( 0.6757439 0.5000000 0.3242561), wk = 0.0030960 k( 97) = ( 0.6689845 0.5000000 0.3310155), wk = 0.0030960 k( 98) = ( 0.6622251 0.5000000 0.3377749), wk = 0.0030960 k( 99) = ( 0.6554657 0.5000000 0.3445343), wk = 0.0030960 k( 100) = ( 0.6487063 0.5000000 0.3512937), wk = 0.0030960 k( 101) = ( 0.6419470 0.5000000 0.3580530), wk = 0.0030960 k( 102) = ( 0.6351876 0.5000000 0.3648124), wk = 0.0030960 k( 103) = ( 0.6284282 0.5000000 0.3715718), wk = 0.0030960 k( 104) = ( 0.6216688 0.5000000 0.3783312), wk = 0.0030960 k( 105) = ( 0.6149094 0.5000000 0.3850906), wk = 0.0030960 k( 106) = ( 0.6081501 0.5000000 0.3918499), wk = 0.0030960 k( 107) = ( 0.6013907 0.5000000 0.3986093), wk = 0.0030960 k( 108) = ( 0.5946313 0.5000000 0.4053687), wk = 0.0030960 k( 109) = ( 0.5878719 0.5000000 0.4121281), wk = 0.0030960 k( 110) = ( 0.5811125 0.5000000 0.4188875), wk = 0.0030960 k( 111) = ( 0.5743532 0.5000000 0.4256468), wk = 0.0030960 k( 112) = ( 0.5675938 0.5000000 0.4324062), wk = 0.0030960 k( 113) = ( 0.5608344 0.5000000 0.4391656), wk = 0.0030960 k( 114) = ( 0.5540750 0.5000000 0.4459250), wk = 0.0030960 k( 115) = ( 0.5473157 0.5000000 0.4526844), wk = 0.0030960 k( 116) = ( 0.5405563 0.5000000 0.4594437), wk = 0.0030960 k( 117) = ( 0.5337969 0.5000000 0.4662031), wk = 0.0030960 k( 118) = ( 0.5270375 0.5000000 0.4729625), wk = 0.0030960 k( 119) = ( 0.5202781 0.5000000 0.4797219), wk = 0.0030960 k( 120) = ( 0.5135188 0.5000000 0.4864812), wk = 0.0030960 k( 121) = ( 0.5067594 0.5000000 0.4932406), wk = 0.0030960 k( 122) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 123) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 124) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0030960 k( 125) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0030960 k( 126) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0030960 k( 127) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0030960 k( 128) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0030960 k( 129) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0030960 k( 130) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0030960 k( 131) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0030960 k( 132) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0030960 k( 133) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0030960 k( 134) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0030960 k( 135) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0030960 k( 136) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0030960 k( 137) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0030960 k( 138) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0030960 k( 139) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0030960 k( 140) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0030960 k( 141) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0030960 k( 142) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0030960 k( 143) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0030960 k( 144) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0030960 k( 145) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0030960 k( 146) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0030960 k( 147) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0030960 k( 148) = ( 0.1951219 0.1951219 0.1951220), wk = 0.0030960 k( 149) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0030960 k( 150) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0030960 k( 151) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0030960 k( 152) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0030960 k( 153) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0030960 k( 154) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0030960 k( 155) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0030960 k( 156) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0030960 k( 157) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0030960 k( 158) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0030960 k( 159) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0030960 k( 160) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0030960 k( 161) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0030960 k( 162) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0030960 k( 163) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0030960 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030960 k( 166) = ( 0.0068184 0.0000000 -0.0068184), wk = 0.0030960 k( 167) = ( 0.0136367 0.0000000 -0.0136367), wk = 0.0030960 k( 168) = ( 0.0204551 0.0000000 -0.0204551), wk = 0.0030960 k( 169) = ( 0.0272735 0.0000000 -0.0272735), wk = 0.0030960 k( 170) = ( 0.0340919 0.0000000 -0.0340919), wk = 0.0030960 k( 171) = ( 0.0409102 0.0000000 -0.0409102), wk = 0.0030960 k( 172) = ( 0.0477286 0.0000000 -0.0477286), wk = 0.0030960 k( 173) = ( 0.0545470 0.0000000 -0.0545470), wk = 0.0030960 k( 174) = ( 0.0613653 0.0000000 -0.0613653), wk = 0.0030960 k( 175) = ( 0.0681837 0.0000000 -0.0681837), wk = 0.0030960 k( 176) = ( 0.0750021 0.0000000 -0.0750021), wk = 0.0030960 k( 177) = ( 0.0818205 0.0000000 -0.0818205), wk = 0.0030960 k( 178) = ( 0.0886388 0.0000000 -0.0886388), wk = 0.0030960 k( 179) = ( 0.0954572 0.0000000 -0.0954572), wk = 0.0030960 k( 180) = ( 0.1022756 0.0000000 -0.1022756), wk = 0.0030960 k( 181) = ( 0.1090940 0.0000000 -0.1090940), wk = 0.0030960 k( 182) = ( 0.1159123 0.0000000 -0.1159123), wk = 0.0030960 k( 183) = ( 0.1227307 0.0000000 -0.1227307), wk = 0.0030960 k( 184) = ( 0.1295491 0.0000000 -0.1295491), wk = 0.0030960 k( 185) = ( 0.1363675 0.0000000 -0.1363675), wk = 0.0030960 k( 186) = ( 0.1431858 0.0000000 -0.1431858), wk = 0.0030960 k( 187) = ( 0.1500042 0.0000000 -0.1500042), wk = 0.0030960 k( 188) = ( 0.1568226 0.0000000 -0.1568226), wk = 0.0030960 k( 189) = ( 0.1636409 0.0000000 -0.1636409), wk = 0.0030960 k( 190) = ( 0.1704593 0.0000000 -0.1704593), wk = 0.0030960 k( 191) = ( 0.1772777 0.0000000 -0.1772777), wk = 0.0030960 k( 192) = ( 0.1840961 0.0000000 -0.1840961), wk = 0.0030960 k( 193) = ( 0.1909144 0.0000000 -0.1909144), wk = 0.0030960 k( 194) = ( 0.1977328 0.0000000 -0.1977328), wk = 0.0030960 k( 195) = ( 0.2045512 0.0000000 -0.2045512), wk = 0.0030960 k( 196) = ( 0.2113695 0.0000000 -0.2113695), wk = 0.0030960 k( 197) = ( 0.2181879 0.0000000 -0.2181879), wk = 0.0030960 k( 198) = ( 0.2250063 0.0000000 -0.2250063), wk = 0.0030960 k( 199) = ( 0.2318247 0.0000000 -0.2318247), wk = 0.0030960 k( 200) = ( 0.2386430 0.0000000 -0.2386430), wk = 0.0030960 k( 201) = ( 0.2454614 0.0000000 -0.2454614), wk = 0.0030960 k( 202) = ( 0.2522798 0.0000000 -0.2522798), wk = 0.0030960 k( 203) = ( 0.2590982 0.0000000 -0.2590982), wk = 0.0030960 k( 204) = ( 0.2659165 0.0000000 -0.2659165), wk = 0.0030960 k( 205) = ( 0.2727349 0.0000000 -0.2727349), wk = 0.0030960 k( 206) = ( 0.2795533 0.0000000 -0.2795533), wk = 0.0030960 k( 207) = ( 0.2863716 0.0000000 -0.2863716), wk = 0.0030960 k( 208) = ( 0.2931900 0.0000000 -0.2931900), wk = 0.0030960 k( 209) = ( 0.3000084 0.0000000 -0.3000084), wk = 0.0030960 k( 210) = ( 0.3068268 0.0000000 -0.3068268), wk = 0.0030960 k( 211) = ( 0.3136451 0.0000000 -0.3136451), wk = 0.0030960 k( 212) = ( 0.3204635 0.0000000 -0.3204635), wk = 0.0030960 k( 213) = ( 0.3272819 0.0000000 -0.3272819), wk = 0.0030960 k( 214) = ( 0.3341002 0.0000000 -0.3341002), wk = 0.0030960 k( 215) = ( 0.3409186 0.0000000 -0.3409186), wk = 0.0030960 k( 216) = ( 0.3477370 0.0000000 -0.3477370), wk = 0.0030960 k( 217) = ( 0.3545554 0.0000000 -0.3545554), wk = 0.0030960 k( 218) = ( 0.3613737 0.0000000 -0.3613737), wk = 0.0030960 k( 219) = ( 0.3681921 0.0000000 -0.3681921), wk = 0.0030960 k( 220) = ( 0.6318079 0.3681921 0.0000000), wk = 0.0030960 k( 221) = ( 0.6252175 0.3747825 0.0000000), wk = 0.0030960 k( 222) = ( 0.6186271 0.3813729 0.0000000), wk = 0.0030960 k( 223) = ( 0.6120367 0.3879633 0.0000000), wk = 0.0030960 k( 224) = ( 0.6054463 0.3945537 0.0000000), wk = 0.0030960 k( 225) = ( 0.5988559 0.4011441 0.0000000), wk = 0.0030960 k( 226) = ( 0.5922655 0.4077345 0.0000000), wk = 0.0030960 k( 227) = ( 0.5856751 0.4143249 0.0000000), wk = 0.0030960 k( 228) = ( 0.5790847 0.4209153 0.0000000), wk = 0.0030960 k( 229) = ( 0.5724943 0.4275057 0.0000000), wk = 0.0030960 k( 230) = ( 0.5659040 0.4340961 0.0000000), wk = 0.0030960 k( 231) = ( 0.5593136 0.4406865 0.0000000), wk = 0.0030960 k( 232) = ( 0.5527232 0.4472768 0.0000000), wk = 0.0030960 k( 233) = ( 0.5461328 0.4538672 0.0000000), wk = 0.0030960 k( 234) = ( 0.5395424 0.4604576 0.0000000), wk = 0.0030960 k( 235) = ( 0.5329520 0.4670480 0.0000000), wk = 0.0030960 k( 236) = ( 0.5263616 0.4736384 0.0000000), wk = 0.0030960 k( 237) = ( 0.5197712 0.4802288 0.0000000), wk = 0.0030960 k( 238) = ( 0.5131808 0.4868192 0.0000000), wk = 0.0030960 k( 239) = ( 0.5065904 0.4934096 0.0000000), wk = 0.0030960 k( 240) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030960 k( 241) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030960 k( 242) = ( 0.5077534 0.5077534 0.0139050), wk = 0.0030960 k( 243) = ( 0.5155068 0.5155068 0.0278099), wk = 0.0030960 k( 244) = ( 0.5232602 0.5232602 0.0417149), wk = 0.0030960 k( 245) = ( 0.5310136 0.5310136 0.0556198), wk = 0.0030960 k( 246) = ( 0.5387670 0.5387670 0.0695248), wk = 0.0030960 k( 247) = ( 0.5465204 0.5465204 0.0834297), wk = 0.0030960 k( 248) = ( 0.5542738 0.5542738 0.0973347), wk = 0.0030960 k( 249) = ( 0.5620272 0.5620272 0.1112396), wk = 0.0030960 k( 250) = ( 0.5697806 0.5697806 0.1251446), wk = 0.0030960 k( 251) = ( 0.5775341 0.5775340 0.1390495), wk = 0.0030960 k( 252) = ( 0.5852875 0.5852875 0.1529545), wk = 0.0030960 k( 253) = ( 0.5930409 0.5930409 0.1668594), wk = 0.0030960 k( 254) = ( 0.6007943 0.6007943 0.1807644), wk = 0.0030960 k( 255) = ( 0.6085477 0.6085477 0.1946694), wk = 0.0030960 k( 256) = ( 0.6163011 0.6163011 0.2085743), wk = 0.0030960 k( 257) = ( 0.6240545 0.6240545 0.2224793), wk = 0.0030960 k( 258) = ( 0.6318079 0.6318079 0.2363842), wk = 0.0030960 k( 259) = ( 0.6318079 0.6318079 0.2363842), wk = 0.0030960 k( 260) = ( 0.6279312 0.6279312 0.2441376), wk = 0.0030960 k( 261) = ( 0.6240545 0.6240545 0.2518910), wk = 0.0030960 k( 262) = ( 0.6201778 0.6201778 0.2596444), wk = 0.0030960 k( 263) = ( 0.6163011 0.6163011 0.2673978), wk = 0.0030960 k( 264) = ( 0.6124244 0.6124244 0.2751512), wk = 0.0030960 k( 265) = ( 0.6085477 0.6085477 0.2829046), wk = 0.0030960 k( 266) = ( 0.6046710 0.6046710 0.2906581), wk = 0.0030960 k( 267) = ( 0.6007943 0.6007943 0.2984115), wk = 0.0030960 k( 268) = ( 0.5969176 0.5969176 0.3061649), wk = 0.0030960 k( 269) = ( 0.5930409 0.5930409 0.3139183), wk = 0.0030960 k( 270) = ( 0.5891642 0.5891642 0.3216717), wk = 0.0030960 k( 271) = ( 0.5852875 0.5852875 0.3294251), wk = 0.0030960 k( 272) = ( 0.5814108 0.5814108 0.3371785), wk = 0.0030960 k( 273) = ( 0.5775341 0.5775340 0.3449319), wk = 0.0030960 k( 274) = ( 0.5736573 0.5736573 0.3526853), wk = 0.0030960 k( 275) = ( 0.5697806 0.5697806 0.3604387), wk = 0.0030960 k( 276) = ( 0.5659040 0.5659040 0.3681921), wk = 0.0030960 k( 277) = ( 0.5620272 0.5620272 0.3759455), wk = 0.0030960 k( 278) = ( 0.5581505 0.5581505 0.3836989), wk = 0.0030960 k( 279) = ( 0.5542738 0.5542738 0.3914523), wk = 0.0030960 k( 280) = ( 0.5503971 0.5503971 0.3992057), wk = 0.0030960 k( 281) = ( 0.5465204 0.5465204 0.4069591), wk = 0.0030960 k( 282) = ( 0.5426437 0.5426437 0.4147125), wk = 0.0030960 k( 283) = ( 0.5387670 0.5387670 0.4224660), wk = 0.0030960 k( 284) = ( 0.5348903 0.5348903 0.4302194), wk = 0.0030960 k( 285) = ( 0.5310136 0.5310136 0.4379728), wk = 0.0030960 k( 286) = ( 0.5271369 0.5271369 0.4457262), wk = 0.0030960 k( 287) = ( 0.5232602 0.5232602 0.4534796), wk = 0.0030960 k( 288) = ( 0.5193835 0.5193835 0.4612330), wk = 0.0030960 k( 289) = ( 0.5155068 0.5155068 0.4689864), wk = 0.0030960 k( 290) = ( 0.5116301 0.5116301 0.4767398), wk = 0.0030960 k( 291) = ( 0.5077534 0.5077534 0.4844932), wk = 0.0030960 k( 292) = ( 0.5038767 0.5038767 0.4922466), wk = 0.0030960 k( 293) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030960 k( 294) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0030960 k( 295) = ( 0.5090902 0.0126963 0.0126963), wk = 0.0030960 k( 296) = ( 0.5181804 0.0253926 0.0253926), wk = 0.0030960 k( 297) = ( 0.5272706 0.0380888 0.0380888), wk = 0.0030960 k( 298) = ( 0.5363608 0.0507851 0.0507851), wk = 0.0030960 k( 299) = ( 0.5454510 0.0634814 0.0634814), wk = 0.0030960 k( 300) = ( 0.5545412 0.0761777 0.0761777), wk = 0.0030960 k( 301) = ( 0.5636314 0.0888740 0.0888740), wk = 0.0030960 k( 302) = ( 0.5727216 0.1015702 0.1015702), wk = 0.0030960 k( 303) = ( 0.5818118 0.1142665 0.1142665), wk = 0.0030960 k( 304) = ( 0.5909020 0.1269628 0.1269628), wk = 0.0030960 k( 305) = ( 0.5999922 0.1396591 0.1396591), wk = 0.0030960 k( 306) = ( 0.6090824 0.1523554 0.1523554), wk = 0.0030960 k( 307) = ( 0.6181726 0.1650516 0.1650516), wk = 0.0030960 k( 308) = ( 0.6272628 0.1777479 0.1777479), wk = 0.0030960 k( 309) = ( 0.6363530 0.1904442 0.1904442), wk = 0.0030960 k( 310) = ( 0.6454432 0.2031405 0.2031405), wk = 0.0030960 k( 311) = ( 0.6545334 0.2158368 0.2158368), wk = 0.0030960 k( 312) = ( 0.6636236 0.2285330 0.2285330), wk = 0.0030960 k( 313) = ( 0.6727138 0.2412293 0.2412293), wk = 0.0030960 k( 314) = ( 0.6818040 0.2539256 0.2539256), wk = 0.0030960 k( 315) = ( 0.6908942 0.2666219 0.2666219), wk = 0.0030960 k( 316) = ( 0.6999844 0.2793181 0.2793181), wk = 0.0030960 k( 317) = ( 0.7090746 0.2920144 0.2920144), wk = 0.0030960 k( 318) = ( 0.7181648 0.3047107 0.3047107), wk = 0.0030960 k( 319) = ( 0.7272550 0.3174070 0.3174070), wk = 0.0030960 k( 320) = ( 0.7363452 0.3301033 0.3301033), wk = 0.0030960 k( 321) = ( 0.7454354 0.3427996 0.3427996), wk = 0.0030960 k( 322) = ( 0.7545256 0.3554958 0.3554958), wk = 0.0030960 k( 323) = ( 0.7636158 0.3681921 0.3681921), wk = 0.0030960 Dense grid: 21873 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18229 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 108, 28) NL pseudopotentials 0.06 Mb ( 54, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 455) G-vector shells 0.00 Mb ( 395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 108, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./PbS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.3 secs Computing kpt #: 2 total cpu time spent up to now is 45.5 secs Computing kpt #: 3 total cpu time spent up to now is 46.8 secs Computing kpt #: 4 total cpu time spent up to now is 47.8 secs Computing kpt #: 5 total cpu time spent up to now is 48.7 secs Computing kpt #: 6 total cpu time spent up to now is 49.4 secs Computing kpt #: 7 total cpu time spent up to now is 50.0 secs Computing kpt #: 8 total cpu time spent up to now is 50.7 secs Computing kpt #: 9 total cpu time spent up to now is 51.4 secs Computing kpt #: 10 total cpu time spent up to now is 52.0 secs Computing kpt #: 11 total cpu time spent up to now is 52.7 secs Computing kpt #: 12 total cpu time spent up to now is 53.6 secs Computing kpt #: 13 total cpu time spent up to now is 54.1 secs Computing kpt #: 14 total cpu time spent up to now is 55.1 secs Computing kpt #: 15 total cpu time spent up to now is 56.6 secs Computing kpt #: 16 total cpu time spent up to now is 58.4 secs Computing kpt #: 17 total cpu time spent up to now is 59.0 secs Computing kpt #: 18 total cpu time spent up to now is 60.6 secs Computing kpt #: 19 total cpu time spent up to now is 61.1 secs Computing kpt #: 20 total cpu time spent up to now is 61.6 secs Computing kpt #: 21 total cpu time spent up to now is 62.1 secs Computing kpt #: 22 total cpu time spent up to now is 62.7 secs Computing kpt #: 23 total cpu time spent up to now is 63.3 secs Computing kpt #: 24 total cpu time spent up to now is 64.7 secs Computing kpt #: 25 total cpu time spent up to now is 65.7 secs Computing kpt #: 26 total cpu time spent up to now is 66.2 secs Computing kpt #: 27 total cpu time spent up to now is 66.7 secs Computing kpt #: 28 total cpu time spent up to now is 67.3 secs Computing kpt #: 29 total cpu time spent up to now is 67.7 secs Computing kpt #: 30 total cpu time spent up to now is 68.2 secs Computing kpt #: 31 total cpu time spent up to now is 69.2 secs Computing kpt #: 32 total cpu time spent up to now is 69.9 secs Computing kpt #: 33 total cpu time spent up to now is 70.4 secs Computing kpt #: 34 total cpu time spent up to now is 71.1 secs Computing kpt #: 35 total cpu time spent up to now is 71.6 secs Computing kpt #: 36 total cpu time spent up to now is 72.2 secs Computing kpt #: 37 total cpu time spent up to now is 72.7 secs Computing kpt #: 38 total cpu time spent up to now is 73.2 secs Computing kpt #: 39 total cpu time spent up to now is 73.9 secs Computing kpt #: 40 total cpu time spent up to now is 74.7 secs Computing kpt #: 41 total cpu time spent up to now is 75.5 secs Computing kpt #: 42 total cpu time spent up to now is 76.0 secs Computing kpt #: 43 total cpu time spent up to now is 76.7 secs Computing kpt #: 44 total cpu time spent up to now is 77.1 secs Computing kpt #: 45 total cpu time spent up to now is 77.6 secs Computing kpt #: 46 total cpu time spent up to now is 78.3 secs Computing kpt #: 47 total cpu time spent up to now is 78.7 secs Computing kpt #: 48 total cpu time spent up to now is 79.1 secs Computing kpt #: 49 total cpu time spent up to now is 79.8 secs Computing kpt #: 50 total cpu time spent up to now is 80.2 secs Computing kpt #: 51 total cpu time spent up to now is 80.6 secs Computing kpt #: 52 total cpu time spent up to now is 81.0 secs Computing kpt #: 53 total cpu time spent up to now is 81.4 secs Computing kpt #: 54 total cpu time spent up to now is 81.8 secs Computing kpt #: 55 total cpu time spent up to now is 82.2 secs Computing kpt #: 56 total cpu time spent up to now is 82.6 secs Computing kpt #: 57 total cpu time spent up to now is 83.0 secs Computing kpt #: 58 total cpu time spent up to now is 83.4 secs Computing kpt #: 59 total cpu time spent up to now is 83.9 secs Computing kpt #: 60 total cpu time spent up to now is 84.3 secs Computing kpt #: 61 total cpu time spent up to now is 84.7 secs Computing kpt #: 62 total cpu time spent up to now is 85.1 secs Computing kpt #: 63 total cpu time spent up to now is 85.6 secs Computing kpt #: 64 total cpu time spent up to now is 86.1 secs Computing kpt #: 65 total cpu time spent up to now is 86.8 secs Computing kpt #: 66 total cpu time spent up to now is 87.4 secs Computing kpt #: 67 total cpu time spent up to now is 88.0 secs Computing kpt #: 68 total cpu time spent up to now is 88.7 secs Computing kpt #: 69 total cpu time spent up to now is 89.5 secs Computing kpt #: 70 total cpu time spent up to now is 91.5 secs Computing kpt #: 71 total cpu time spent up to now is 93.0 secs Computing kpt #: 72 total cpu time spent up to now is 93.8 secs Computing kpt #: 73 total cpu time spent up to now is 94.9 secs Computing kpt #: 74 total cpu time spent up to now is 95.7 secs Computing kpt #: 75 total cpu time spent up to now is 96.2 secs Computing kpt #: 76 total cpu time spent up to now is 97.4 secs Computing kpt #: 77 total cpu time spent up to now is 99.3 secs Computing kpt #: 78 total cpu time spent up to now is 99.8 secs Computing kpt #: 79 total cpu time spent up to now is 100.5 secs Computing kpt #: 80 total cpu time spent up to now is 101.0 secs Computing kpt #: 81 total cpu time spent up to now is 101.6 secs Computing kpt #: 82 total cpu time spent up to now is 102.3 secs Computing kpt #: 83 total cpu time spent up to now is 103.3 secs Computing kpt #: 84 total cpu time spent up to now is 103.9 secs Computing kpt #: 85 total cpu time spent up to now is 104.6 secs Computing kpt #: 86 total cpu time spent up to now is 105.2 secs Computing kpt #: 87 total cpu time spent up to now is 106.7 secs Computing kpt #: 88 total cpu time spent up to now is 108.0 secs Computing kpt #: 89 total cpu time spent up to now is 108.9 secs Computing kpt #: 90 total cpu time spent up to now is 110.3 secs Computing kpt #: 91 total cpu time spent up to now is 111.6 secs Computing kpt #: 92 total cpu time spent up to now is 113.1 secs Computing kpt #: 93 total cpu time spent up to now is 113.6 secs Computing kpt #: 94 total cpu time spent up to now is 115.9 secs Computing kpt #: 95 total cpu time spent up to now is 116.4 secs Computing kpt #: 96 total cpu time spent up to now is 117.7 secs Computing kpt #: 97 total cpu time spent up to now is 119.1 secs Computing kpt #: 98 total cpu time spent up to now is 121.2 secs Computing kpt #: 99 total cpu time spent up to now is 122.6 secs Computing kpt #: 100 total cpu time spent up to now is 123.7 secs Computing kpt #: 101 total cpu time spent up to now is 124.2 secs Computing kpt #: 102 total cpu time spent up to now is 125.0 secs Computing kpt #: 103 total cpu time spent up to now is 125.5 secs Computing kpt #: 104 total cpu time spent up to now is 126.0 secs Computing kpt #: 105 total cpu time spent up to now is 126.4 secs Computing kpt #: 106 total cpu time spent up to now is 126.9 secs Computing kpt #: 107 total cpu time spent up to now is 127.4 secs Computing kpt #: 108 total cpu time spent up to now is 127.9 secs Computing kpt #: 109 total cpu time spent up to now is 128.5 secs Computing kpt #: 110 total cpu time spent up to now is 129.0 secs Computing kpt #: 111 total cpu time spent up to now is 129.5 secs Computing kpt #: 112 total cpu time spent up to now is 130.2 secs Computing kpt #: 113 total cpu time spent up to now is 130.7 secs Computing kpt #: 114 total cpu time spent up to now is 131.4 secs Computing kpt #: 115 total cpu time spent up to now is 131.8 secs Computing kpt #: 116 total cpu time spent up to now is 132.3 secs Computing kpt #: 117 total cpu time spent up to now is 133.0 secs Computing kpt #: 118 total cpu time spent up to now is 133.5 secs Computing kpt #: 119 total cpu time spent up to now is 134.1 secs Computing kpt #: 120 total cpu time spent up to now is 134.9 secs Computing kpt #: 121 total cpu time spent up to now is 135.6 secs Computing kpt #: 122 total cpu time spent up to now is 136.1 secs Computing kpt #: 123 total cpu time spent up to now is 136.9 secs Computing kpt #: 124 total cpu time spent up to now is 137.4 secs Computing kpt #: 125 total cpu time spent up to now is 138.3 secs Computing kpt #: 126 total cpu time spent up to now is 138.9 secs Computing kpt #: 127 total cpu time spent up to now is 139.6 secs Computing kpt #: 128 total cpu time spent up to now is 140.2 secs Computing kpt #: 129 total cpu time spent up to now is 141.0 secs Computing kpt #: 130 total cpu time spent up to now is 141.4 secs Computing kpt #: 131 total cpu time spent up to now is 141.8 secs Computing kpt #: 132 total cpu time spent up to now is 142.1 secs Computing kpt #: 133 total cpu time spent up to now is 142.5 secs Computing kpt #: 134 total cpu time spent up to now is 143.0 secs Computing kpt #: 135 total cpu time spent up to now is 143.8 secs Computing kpt #: 136 total cpu time spent up to now is 144.4 secs Computing kpt #: 137 total cpu time spent up to now is 145.1 secs Computing kpt #: 138 total cpu time spent up to now is 145.6 secs Computing kpt #: 139 total cpu time spent up to now is 146.2 secs Computing kpt #: 140 total cpu time spent up to now is 146.8 secs Computing kpt #: 141 total cpu time spent up to now is 147.2 secs Computing kpt #: 142 total cpu time spent up to now is 147.8 secs Computing kpt #: 143 total cpu time spent up to now is 148.4 secs Computing kpt #: 144 total cpu time spent up to now is 148.8 secs Computing kpt #: 145 total cpu time spent up to now is 149.3 secs Computing kpt #: 146 total cpu time spent up to now is 149.8 secs Computing kpt #: 147 total cpu time spent up to now is 150.2 secs Computing kpt #: 148 total cpu time spent up to now is 151.0 secs Computing kpt #: 149 total cpu time spent up to now is 151.5 secs Computing kpt #: 150 total cpu time spent up to now is 152.6 secs Computing kpt #: 151 total cpu time spent up to now is 153.1 secs Computing kpt #: 152 total cpu time spent up to now is 153.6 secs Computing kpt #: 153 total cpu time spent up to now is 154.0 secs Computing kpt #: 154 total cpu time spent up to now is 154.6 secs Computing kpt #: 155 total cpu time spent up to now is 155.2 secs Computing kpt #: 156 total cpu time spent up to now is 156.1 secs Computing kpt #: 157 total cpu time spent up to now is 156.6 secs Computing kpt #: 158 total cpu time spent up to now is 157.5 secs Computing kpt #: 159 total cpu time spent up to now is 158.1 secs Computing kpt #: 160 total cpu time spent up to now is 158.9 secs Computing kpt #: 161 total cpu time spent up to now is 160.4 secs Computing kpt #: 162 total cpu time spent up to now is 161.7 secs Computing kpt #: 163 total cpu time spent up to now is 162.7 secs Computing kpt #: 164 total cpu time spent up to now is 164.5 secs Computing kpt #: 165 total cpu time spent up to now is 165.4 secs Computing kpt #: 166 total cpu time spent up to now is 167.3 secs Computing kpt #: 167 total cpu time spent up to now is 168.7 secs Computing kpt #: 168 total cpu time spent up to now is 169.6 secs Computing kpt #: 169 total cpu time spent up to now is 170.4 secs Computing kpt #: 170 total cpu time spent up to now is 171.1 secs Computing kpt #: 171 total cpu time spent up to now is 171.8 secs Computing kpt #: 172 total cpu time spent up to now is 172.6 secs Computing kpt #: 173 total cpu time spent up to now is 173.5 secs Computing kpt #: 174 total cpu time spent up to now is 174.3 secs Computing kpt #: 175 total cpu time spent up to now is 175.1 secs Computing kpt #: 176 total cpu time spent up to now is 176.5 secs Computing kpt #: 177 total cpu time spent up to now is 177.8 secs Computing kpt #: 178 total cpu time spent up to now is 179.9 secs Computing kpt #: 179 total cpu time spent up to now is 181.5 secs Computing kpt #: 180 total cpu time spent up to now is 182.6 secs Computing kpt #: 181 total cpu time spent up to now is 183.8 secs Computing kpt #: 182 total cpu time spent up to now is 184.3 secs Computing kpt #: 183 total cpu time spent up to now is 184.8 secs Computing kpt #: 184 total cpu time spent up to now is 185.2 secs Computing kpt #: 185 total cpu time spent up to now is 185.7 secs Computing kpt #: 186 total cpu time spent up to now is 186.2 secs Computing kpt #: 187 total cpu time spent up to now is 186.6 secs Computing kpt #: 188 total cpu time spent up to now is 187.7 secs Computing kpt #: 189 total cpu time spent up to now is 188.7 secs Computing kpt #: 190 total cpu time spent up to now is 190.3 secs Computing kpt #: 191 total cpu time spent up to now is 191.1 secs Computing kpt #: 192 total cpu time spent up to now is 192.6 secs Computing kpt #: 193 total cpu time spent up to now is 194.0 secs Computing kpt #: 194 total cpu time spent up to now is 194.8 secs Computing kpt #: 195 total cpu time spent up to now is 195.7 secs Computing kpt #: 196 total cpu time spent up to now is 196.2 secs Computing kpt #: 197 total cpu time spent up to now is 196.6 secs Computing kpt #: 198 total cpu time spent up to now is 197.1 secs Computing kpt #: 199 total cpu time spent up to now is 197.5 secs Computing kpt #: 200 total cpu time spent up to now is 198.0 secs Computing kpt #: 201 total cpu time spent up to now is 198.5 secs Computing kpt #: 202 total cpu time spent up to now is 198.9 secs Computing kpt #: 203 total cpu time spent up to now is 199.4 secs Computing kpt #: 204 total cpu time spent up to now is 199.9 secs Computing kpt #: 205 total cpu time spent up to now is 200.4 secs Computing kpt #: 206 total cpu time spent up to now is 200.9 secs Computing kpt #: 207 total cpu time spent up to now is 201.4 secs Computing kpt #: 208 total cpu time spent up to now is 202.0 secs Computing kpt #: 209 total cpu time spent up to now is 202.6 secs Computing kpt #: 210 total cpu time spent up to now is 203.1 secs Computing kpt #: 211 total cpu time spent up to now is 204.0 secs Computing kpt #: 212 total cpu time spent up to now is 204.6 secs Computing kpt #: 213 total cpu time spent up to now is 205.1 secs Computing kpt #: 214 total cpu time spent up to now is 205.9 secs Computing kpt #: 215 total cpu time spent up to now is 206.6 secs Computing kpt #: 216 total cpu time spent up to now is 208.3 secs Computing kpt #: 217 total cpu time spent up to now is 209.6 secs Computing kpt #: 218 total cpu time spent up to now is 210.1 secs Computing kpt #: 219 total cpu time spent up to now is 210.5 secs Computing kpt #: 220 total cpu time spent up to now is 211.2 secs Computing kpt #: 221 total cpu time spent up to now is 211.5 secs Computing kpt #: 222 total cpu time spent up to now is 212.3 secs Computing kpt #: 223 total cpu time spent up to now is 212.9 secs Computing kpt #: 224 total cpu time spent up to now is 213.3 secs Computing kpt #: 225 total cpu time spent up to now is 213.7 secs Computing kpt #: 226 total cpu time spent up to now is 214.8 secs Computing kpt #: 227 total cpu time spent up to now is 216.1 secs Computing kpt #: 228 total cpu time spent up to now is 216.4 secs Computing kpt #: 229 total cpu time spent up to now is 217.0 secs Computing kpt #: 230 total cpu time spent up to now is 217.7 secs Computing kpt #: 231 total cpu time spent up to now is 218.7 secs Computing kpt #: 232 total cpu time spent up to now is 219.1 secs Computing kpt #: 233 total cpu time spent up to now is 219.5 secs Computing kpt #: 234 total cpu time spent up to now is 219.9 secs Computing kpt #: 235 total cpu time spent up to now is 220.6 secs Computing kpt #: 236 total cpu time spent up to now is 221.0 secs Computing kpt #: 237 total cpu time spent up to now is 221.7 secs Computing kpt #: 238 total cpu time spent up to now is 222.1 secs Computing kpt #: 239 total cpu time spent up to now is 223.3 secs Computing kpt #: 240 total cpu time spent up to now is 223.8 secs Computing kpt #: 241 total cpu time spent up to now is 224.7 secs Computing kpt #: 242 total cpu time spent up to now is 225.0 secs Computing kpt #: 243 total cpu time spent up to now is 225.5 secs Computing kpt #: 244 total cpu time spent up to now is 225.8 secs Computing kpt #: 245 total cpu time spent up to now is 226.2 secs Computing kpt #: 246 total cpu time spent up to now is 226.5 secs Computing kpt #: 247 total cpu time spent up to now is 226.8 secs Computing kpt #: 248 total cpu time spent up to now is 227.1 secs Computing kpt #: 249 total cpu time spent up to now is 227.5 secs Computing kpt #: 250 total cpu time spent up to now is 227.8 secs Computing kpt #: 251 total cpu time spent up to now is 228.1 secs Computing kpt #: 252 total cpu time spent up to now is 228.5 secs Computing kpt #: 253 total cpu time spent up to now is 228.8 secs Computing kpt #: 254 total cpu time spent up to now is 229.1 secs Computing kpt #: 255 total cpu time spent up to now is 229.4 secs Computing kpt #: 256 total cpu time spent up to now is 229.8 secs Computing kpt #: 257 total cpu time spent up to now is 230.6 secs Computing kpt #: 258 total cpu time spent up to now is 231.7 secs Computing kpt #: 259 total cpu time spent up to now is 232.8 secs Computing kpt #: 260 total cpu time spent up to now is 233.5 secs Computing kpt #: 261 total cpu time spent up to now is 234.9 secs Computing kpt #: 262 total cpu time spent up to now is 235.5 secs Computing kpt #: 263 total cpu time spent up to now is 236.3 secs Computing kpt #: 264 total cpu time spent up to now is 237.1 secs Computing kpt #: 265 total cpu time spent up to now is 238.9 secs Computing kpt #: 266 total cpu time spent up to now is 241.1 secs Computing kpt #: 267 total cpu time spent up to now is 241.9 secs Computing kpt #: 268 total cpu time spent up to now is 242.3 secs Computing kpt #: 269 total cpu time spent up to now is 243.3 secs Computing kpt #: 270 total cpu time spent up to now is 243.6 secs Computing kpt #: 271 total cpu time spent up to now is 244.0 secs Computing kpt #: 272 total cpu time spent up to now is 244.4 secs Computing kpt #: 273 total cpu time spent up to now is 244.9 secs Computing kpt #: 274 total cpu time spent up to now is 245.3 secs Computing kpt #: 275 total cpu time spent up to now is 246.2 secs Computing kpt #: 276 total cpu time spent up to now is 247.0 secs Computing kpt #: 277 total cpu time spent up to now is 248.3 secs Computing kpt #: 278 total cpu time spent up to now is 249.4 secs Computing kpt #: 279 total cpu time spent up to now is 251.0 secs Computing kpt #: 280 total cpu time spent up to now is 252.6 secs Computing kpt #: 281 total cpu time spent up to now is 253.9 secs Computing kpt #: 282 total cpu time spent up to now is 255.0 secs Computing kpt #: 283 total cpu time spent up to now is 255.5 secs Computing kpt #: 284 total cpu time spent up to now is 256.3 secs Computing kpt #: 285 total cpu time spent up to now is 256.7 secs Computing kpt #: 286 total cpu time spent up to now is 257.1 secs Computing kpt #: 287 total cpu time spent up to now is 257.5 secs Computing kpt #: 288 total cpu time spent up to now is 257.9 secs Computing kpt #: 289 total cpu time spent up to now is 258.3 secs Computing kpt #: 290 total cpu time spent up to now is 258.6 secs Computing kpt #: 291 total cpu time spent up to now is 259.3 secs Computing kpt #: 292 total cpu time spent up to now is 259.9 secs Computing kpt #: 293 total cpu time spent up to now is 260.7 secs Computing kpt #: 294 total cpu time spent up to now is 261.5 secs Computing kpt #: 295 total cpu time spent up to now is 262.8 secs Computing kpt #: 296 total cpu time spent up to now is 264.5 secs Computing kpt #: 297 total cpu time spent up to now is 266.1 secs Computing kpt #: 298 total cpu time spent up to now is 267.2 secs Computing kpt #: 299 total cpu time spent up to now is 267.9 secs Computing kpt #: 300 total cpu time spent up to now is 269.7 secs Computing kpt #: 301 total cpu time spent up to now is 271.0 secs Computing kpt #: 302 total cpu time spent up to now is 271.5 secs Computing kpt #: 303 total cpu time spent up to now is 271.9 secs Computing kpt #: 304 total cpu time spent up to now is 272.4 secs Computing kpt #: 305 total cpu time spent up to now is 272.9 secs Computing kpt #: 306 total cpu time spent up to now is 273.3 secs Computing kpt #: 307 total cpu time spent up to now is 273.8 secs Computing kpt #: 308 total cpu time spent up to now is 274.8 secs Computing kpt #: 309 total cpu time spent up to now is 275.5 secs Computing kpt #: 310 total cpu time spent up to now is 276.4 secs Computing kpt #: 311 total cpu time spent up to now is 276.9 secs Computing kpt #: 312 total cpu time spent up to now is 277.7 secs Computing kpt #: 313 total cpu time spent up to now is 278.3 secs Computing kpt #: 314 total cpu time spent up to now is 278.9 secs Computing kpt #: 315 total cpu time spent up to now is 279.3 secs Computing kpt #: 316 total cpu time spent up to now is 279.9 secs Computing kpt #: 317 total cpu time spent up to now is 280.4 secs Computing kpt #: 318 total cpu time spent up to now is 280.7 secs Computing kpt #: 319 total cpu time spent up to now is 281.3 secs Computing kpt #: 320 total cpu time spent up to now is 281.8 secs Computing kpt #: 321 total cpu time spent up to now is 282.5 secs Computing kpt #: 322 total cpu time spent up to now is 282.9 secs Computing kpt #: 323 total cpu time spent up to now is 283.5 secs ethr = 5.00E-11, avg # of iterations = 30.9 total cpu time spent up to now is 283.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2271 PWs) bands (ev): -11.8038 -11.8038 -11.8028 -11.8028 -9.2494 -9.2494 -9.2420 -9.2420 -9.2338 -9.2338 -6.4653 -6.4653 -0.0479 -0.0479 4.2864 4.2864 4.6018 4.6018 4.6077 4.6077 8.7313 8.7313 10.5827 10.5827 11.2096 11.2096 13.6967 13.6967 k = 0.0111-0.0075-0.0051 ( 2284 PWs) bands (ev): -11.8038 -11.8038 -11.8029 -11.8027 -9.2497 -9.2491 -9.2420 -9.2419 -9.2338 -9.2338 -6.4646 -6.4643 -0.0502 -0.0499 4.2821 4.2911 4.5894 4.6007 4.6117 4.6186 8.7135 8.7458 10.5449 10.6133 11.2045 11.2050 13.6796 13.7028 k = 0.0222-0.0149-0.0103 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8030 -11.8025 -9.2501 -9.2488 -9.2420 -9.2418 -9.2338 -9.2338 -6.4622 -6.4615 -0.0568 -0.0561 4.2782 4.2963 4.5769 4.5960 4.6172 4.6344 8.6926 8.7570 10.4998 10.6369 11.1902 11.1906 13.6487 13.6947 k = 0.0333-0.0224-0.0154 ( 2285 PWs) bands (ev): -11.8039 -11.8038 -11.8029 -11.8023 -9.2505 -9.2485 -9.2419 -9.2416 -9.2339 -9.2339 -6.4580 -6.4570 -0.0676 -0.0665 4.2749 4.3018 4.5653 4.5912 4.6233 4.6517 8.6685 8.7648 10.4473 10.6540 11.1652 11.1690 13.6011 13.6606 k = 0.0444-0.0299-0.0205 ( 2283 PWs) bands (ev): -11.8041 -11.8039 -11.8029 -11.8021 -9.2509 -9.2483 -9.2418 -9.2414 -9.2340 -9.2339 -6.4521 -6.4507 -0.0825 -0.0811 4.2720 4.3074 4.5547 4.5864 4.6301 4.6702 8.6412 8.7692 10.3875 10.6646 11.1305 11.1410 13.5391 13.6031 k = 0.0556-0.0373-0.0257 ( 2283 PWs) bands (ev): -11.8042 -11.8039 -11.8028 -11.8019 -9.2514 -9.2480 -9.2417 -9.2411 -9.2341 -9.2340 -6.4445 -6.4427 -0.1015 -0.0998 4.2696 4.3130 4.5450 4.5814 4.6379 4.6901 8.6108 8.7698 10.3208 10.6690 11.0868 11.1078 13.4681 13.5329 k = 0.0667-0.0448-0.0308 ( 2279 PWs) bands (ev): -11.8043 -11.8039 -11.8027 -11.8017 -9.2519 -9.2478 -9.2416 -9.2408 -9.2342 -9.2340 -6.4352 -6.4331 -0.1244 -0.1225 4.2675 4.3184 4.5361 4.5763 4.6467 4.7114 8.5773 8.7667 10.2478 10.6671 11.0354 11.0703 13.3926 13.4563 k = 0.0778-0.0522-0.0359 ( 2279 PWs) bands (ev): -11.8045 -11.8040 -11.8025 -11.8015 -9.2524 -9.2476 -9.2414 -9.2405 -9.2344 -9.2341 -6.4242 -6.4217 -0.1511 -0.1491 4.2657 4.3233 4.5280 4.5711 4.6570 4.7340 8.5407 8.7595 10.1695 10.6588 10.9776 11.0295 13.3160 13.3774 k = 0.0889-0.0597-0.0411 ( 2281 PWs) bands (ev): -11.8046 -11.8040 -11.8023 -11.8013 -9.2530 -9.2474 -9.2413 -9.2401 -9.2345 -9.2341 -6.4116 -6.4087 -0.1814 -0.1794 4.2641 4.3276 4.5207 4.5657 4.6688 4.7580 8.5012 8.7479 10.0867 10.6435 10.9152 10.9858 13.2407 13.2996 k = 0.1000-0.0672-0.0462 ( 2279 PWs) bands (ev): -11.8048 -11.8040 -11.8022 -11.8010 -9.2536 -9.2473 -9.2411 -9.2397 -9.2346 -9.2341 -6.3973 -6.3941 -0.2152 -0.2133 4.2628 4.3311 4.5141 4.5601 4.6823 4.7834 8.4587 8.7318 10.0006 10.6205 10.8502 10.9397 13.1684 13.2253 k = 0.1111-0.0746-0.0513 ( 2277 PWs) bands (ev): -11.8049 -11.8040 -11.8020 -11.8008 -9.2543 -9.2472 -9.2409 -9.2393 -9.2347 -9.2341 -6.3815 -6.3778 -0.2523 -0.2505 4.2615 4.3337 4.5080 4.5544 4.6978 4.8100 8.4134 8.7109 9.9124 10.5881 10.7851 10.8914 13.1007 13.1561 k = 0.1222-0.0821-0.0564 ( 2283 PWs) bands (ev): -11.8051 -11.8041 -11.8018 -11.8005 -9.2550 -9.2472 -9.2408 -9.2389 -9.2347 -9.2340 -6.3641 -6.3600 -0.2926 -0.2910 4.2603 4.3352 4.5024 4.5486 4.7152 4.8380 8.3654 8.6847 9.8231 10.5445 10.7228 10.8411 13.0385 13.0936 k = 0.1333-0.0896-0.0616 ( 2285 PWs) bands (ev): -11.8052 -11.8041 -11.8015 -11.8003 -9.2557 -9.2472 -9.2406 -9.2385 -9.2346 -9.2338 -6.3452 -6.3407 -0.3357 -0.3344 4.2591 4.3358 4.4973 4.5426 4.7347 4.8671 8.3150 8.6531 9.7340 10.4886 10.6652 10.7888 12.9827 13.0386 k = 0.1444-0.0970-0.0667 ( 2285 PWs) bands (ev): -11.8053 -11.8041 -11.8013 -11.8000 -9.2565 -9.2474 -9.2404 -9.2381 -9.2345 -9.2336 -6.3248 -6.3200 -0.3816 -0.3807 4.2580 4.3353 4.4925 4.5364 4.7561 4.8974 8.2622 8.6158 9.6459 10.4216 10.6120 10.7346 12.9339 12.9917 k = 0.1556-0.1045-0.0718 ( 2285 PWs) bands (ev): -11.8055 -11.8041 -11.8011 -11.7997 -9.2573 -9.2477 -9.2402 -9.2378 -9.2344 -9.2333 -6.3030 -6.2978 -0.4300 -0.4294 4.2568 4.3340 4.4879 4.5302 4.7794 4.9286 8.2074 8.5727 9.5599 10.3464 10.5611 10.6788 12.8926 12.9535 k = 0.1667-0.1120-0.0770 ( 2286 PWs) bands (ev): -11.8056 -11.8042 -11.8008 -11.7995 -9.2581 -9.2481 -9.2399 -9.2375 -9.2341 -9.2329 -6.2799 -6.2742 -0.4806 -0.4806 4.2557 4.3320 4.4835 4.5240 4.8045 4.9609 8.1507 8.5238 9.4765 10.2659 10.5105 10.6213 12.8592 12.9239 k = 0.1778-0.1194-0.0821 ( 2288 PWs) bands (ev): -11.8057 -11.8042 -11.8005 -11.7992 -9.2589 -9.2486 -9.2396 -9.2372 -9.2338 -9.2324 -6.2555 -6.2494 -0.5338 -0.5333 4.2545 4.3293 4.4792 4.5176 4.8313 4.9939 8.0925 8.4690 9.3964 10.1821 10.4589 10.5624 12.8337 12.9031 k = 0.1889-0.1269-0.0872 ( 2288 PWs) bands (ev): -11.8058 -11.8042 -11.8003 -11.7989 -9.2598 -9.2493 -9.2392 -9.2370 -9.2335 -9.2319 -6.2298 -6.2234 -0.5889 -0.5878 4.2532 4.3260 4.4750 4.5113 4.8596 5.0277 8.0329 8.4088 9.3199 10.0965 10.4057 10.5023 12.8163 12.8907 k = 0.2000-0.1343-0.0924 ( 2289 PWs) bands (ev): -11.8060 -11.8043 -11.8000 -11.7986 -9.2606 -9.2500 -9.2388 -9.2368 -9.2331 -9.2313 -6.2030 -6.1962 -0.6457 -0.6439 4.2520 4.3224 4.4709 4.5050 4.8892 5.0622 7.9723 8.3436 9.2471 10.0099 10.3509 10.4412 12.8069 12.8866 k = 0.2111-0.1418-0.0975 ( 2289 PWs) bands (ev): -11.8061 -11.8043 -11.7997 -11.7984 -9.2615 -9.2508 -9.2384 -9.2365 -9.2327 -9.2307 -6.1752 -6.1679 -0.7038 -0.7014 4.2507 4.3185 4.4669 4.4988 4.9200 5.0971 7.9108 8.2739 9.1780 9.9231 10.2946 10.3795 12.8053 12.8903 k = 0.2222-0.1493-0.1026 ( 2287 PWs) bands (ev): -11.8062 -11.8044 -11.7994 -11.7981 -9.2624 -9.2517 -9.2379 -9.2363 -9.2322 -9.2300 -6.1463 -6.1387 -0.7631 -0.7600 4.2494 4.3144 4.4629 4.4926 4.9520 5.1325 7.8489 8.2005 9.1124 9.8364 10.2372 10.3173 12.8114 12.9014 k = 0.2333-0.1567-0.1078 ( 2285 PWs) bands (ev): -11.8063 -11.8044 -11.7991 -11.7978 -9.2633 -9.2526 -9.2375 -9.2361 -9.2317 -9.2293 -6.1166 -6.1086 -0.8233 -0.8195 4.2482 4.3101 4.4589 4.4865 4.9848 5.1683 7.7866 8.1241 9.0501 9.7504 10.1791 10.2550 12.8249 12.9195 k = 0.2444-0.1642-0.1129 ( 2285 PWs) bands (ev): -11.8064 -11.8045 -11.7988 -11.7975 -9.2641 -9.2536 -9.2370 -9.2359 -9.2311 -9.2286 -6.0861 -6.0778 -0.8841 -0.8796 4.2469 4.3058 4.4551 4.4806 5.0185 5.2042 7.7243 8.0456 8.9909 9.6652 10.1207 10.1930 12.8456 12.9441 k = 0.2556-0.1717-0.1180 ( 2291 PWs) bands (ev): -11.8064 -11.8046 -11.7985 -11.7973 -9.2650 -9.2547 -9.2365 -9.2357 -9.2305 -9.2279 -6.0549 -6.0463 -0.9452 -0.9402 4.2457 4.3014 4.4513 4.4748 5.0529 5.2402 7.6622 7.9656 8.9344 9.5812 10.0625 10.1315 12.8729 12.9748 k = 0.2667-0.1791-0.1232 ( 2289 PWs) bands (ev): -11.8065 -11.8046 -11.7982 -11.7970 -9.2658 -9.2557 -9.2361 -9.2355 -9.2299 -9.2272 -6.0232 -6.0143 -1.0066 -1.0009 4.2445 4.2971 4.4476 4.4693 5.0878 5.2763 7.6005 7.8848 8.8806 9.4986 10.0048 10.0708 12.9067 13.0112 k = 0.2778-0.1866-0.1283 ( 2291 PWs) bands (ev): -11.8066 -11.8047 -11.7979 -11.7967 -9.2667 -9.2568 -9.2356 -9.2353 -9.2293 -9.2265 -5.9910 -5.9819 -1.0677 -1.0615 4.2434 4.2928 4.4441 4.4639 5.1233 5.3123 7.5395 7.8039 8.8292 9.4177 9.9480 10.0112 12.9466 13.0529 k = 0.2889-0.1941-0.1334 ( 2289 PWs) bands (ev): -11.8067 -11.8048 -11.7976 -11.7965 -9.2675 -9.2579 -9.2352 -9.2350 -9.2287 -9.2258 -5.9585 -5.9492 -1.1285 -1.1217 4.2424 4.2887 4.4407 4.4587 5.1592 5.3481 7.4793 7.7234 8.7801 9.3386 9.8925 9.9530 12.9922 13.0995 k = 0.3000-0.2015-0.1386 ( 2292 PWs) bands (ev): -11.8067 -11.8049 -11.7974 -11.7962 -9.2682 -9.2590 -9.2348 -9.2348 -9.2281 -9.2251 -5.9260 -5.9165 -1.1886 -1.1813 4.2414 4.2846 4.4375 4.4538 5.1954 5.3836 7.4201 7.6437 8.7334 9.2616 9.8386 9.8964 13.0431 13.1508 k = 0.3111-0.2090-0.1437 ( 2301 PWs) bands (ev): -11.8068 -11.8050 -11.7971 -11.7960 -9.2690 -9.2601 -9.2346 -9.2344 -9.2274 -9.2245 -5.8934 -5.8839 -1.2477 -1.2401 4.2404 4.2807 4.4344 4.4492 5.2319 5.4187 7.3622 7.5653 8.6891 9.1867 9.7865 9.8416 13.0989 13.2063 k = 0.3222-0.2164-0.1488 ( 2303 PWs) bands (ev): -11.8068 -11.8051 -11.7968 -11.7958 -9.2697 -9.2612 -9.2343 -9.2340 -9.2268 -9.2239 -5.8611 -5.8515 -1.3056 -1.2977 4.2396 4.2770 4.4316 4.4449 5.2685 5.4532 7.3056 7.4885 8.6471 9.1143 9.7366 9.7889 13.1594 13.2658 k = 0.3333-0.2239-0.1540 ( 2305 PWs) bands (ev): -11.8068 -11.8052 -11.7965 -11.7956 -9.2703 -9.2622 -9.2341 -9.2336 -9.2261 -9.2233 -5.8291 -5.8196 -1.3620 -1.3538 4.2389 4.2734 4.4289 4.4408 5.3053 5.4871 7.2505 7.4138 8.6076 9.0445 9.6889 9.7385 13.2241 13.3289 k = 0.3444-0.2314-0.1591 ( 2304 PWs) bands (ev): -11.8069 -11.8053 -11.7963 -11.7954 -9.2709 -9.2633 -9.2338 -9.2333 -9.2255 -9.2227 -5.7977 -5.7883 -1.4166 -1.4083 4.2382 4.2700 4.4264 4.4370 5.3420 5.5202 7.1972 7.3413 8.5707 8.9773 9.6437 9.6905 13.2925 13.3953 k = 0.3556-0.2388-0.1642 ( 2302 PWs) bands (ev): -11.8069 -11.8053 -11.7960 -11.7952 -9.2715 -9.2643 -9.2336 -9.2330 -9.2249 -9.2222 -5.7671 -5.7578 -1.4691 -1.4607 4.2377 4.2667 4.4242 4.4335 5.3786 5.5524 7.1457 7.2715 8.5365 8.9130 9.6012 9.6451 13.3642 13.4644 k = 0.3667-0.2463-0.1693 ( 2302 PWs) bands (ev): -11.8069 -11.8054 -11.7958 -11.7950 -9.2720 -9.2653 -9.2333 -9.2327 -9.2243 -9.2217 -5.7374 -5.7284 -1.5192 -1.5109 4.2372 4.2637 4.4221 4.4303 5.4150 5.5834 7.0962 7.2045 8.5051 8.8518 9.5615 9.6024 13.4387 13.5359 k = 0.3778-0.2538-0.1745 ( 2304 PWs) bands (ev): -11.8069 -11.8055 -11.7956 -11.7948 -9.2724 -9.2662 -9.2331 -9.2325 -9.2237 -9.2212 -5.7089 -5.7003 -1.5667 -1.5586 4.2369 4.2608 4.4202 4.4274 5.4510 5.6130 7.0490 7.1407 8.4766 8.7937 9.5248 9.5625 13.5154 13.6091 k = 0.3889-0.2612-0.1796 ( 2299 PWs) bands (ev): -11.8069 -11.8056 -11.7954 -11.7947 -9.2728 -9.2671 -9.2329 -9.2323 -9.2231 -9.2208 -5.6819 -5.6737 -1.6111 -1.6033 4.2366 4.2581 4.4186 4.4248 5.4866 5.6409 7.0041 7.0805 8.4513 8.7389 9.4911 9.5256 13.5936 13.6833 k = 0.4000-0.2687-0.1847 ( 2294 PWs) bands (ev): -11.8069 -11.8057 -11.7952 -11.7945 -9.2732 -9.2680 -9.2327 -9.2320 -9.2226 -9.2205 -5.6565 -5.6488 -1.6524 -1.6449 4.2365 4.2555 4.4171 4.4225 5.5214 5.6669 6.9619 7.0241 8.4292 8.6876 9.4605 9.4918 13.6726 13.7578 k = 0.4111-0.2762-0.1899 ( 2294 PWs) bands (ev): -11.8069 -11.8058 -11.7950 -11.7944 -9.2734 -9.2688 -9.2325 -9.2319 -9.2221 -9.2202 -5.6329 -5.6258 -1.6901 -1.6832 4.2364 4.2532 4.4158 4.4204 5.5554 5.6907 6.9226 6.9719 8.4106 8.6398 9.4331 9.4611 13.7513 13.8314 k = 0.4222-0.2836-0.1950 ( 2294 PWs) bands (ev): -11.8069 -11.8059 -11.7948 -11.7943 -9.2736 -9.2696 -9.2323 -9.2317 -9.2216 -9.2199 -5.6115 -5.6050 -1.7240 -1.7177 4.2365 4.2510 4.4148 4.4186 5.5881 5.7118 6.8864 6.9243 8.3954 8.5957 9.4090 9.4337 13.8286 13.9028 k = 0.4333-0.2911-0.2001 ( 2296 PWs) bands (ev): -11.8068 -11.8060 -11.7947 -11.7942 -9.2738 -9.2703 -9.2321 -9.2316 -9.2212 -9.2197 -5.5923 -5.5866 -1.7539 -1.7483 4.2367 4.2490 4.4139 4.4170 5.6193 5.7297 6.8538 6.8819 8.3839 8.5553 9.3883 9.4095 13.9032 13.9706 k = 0.4444-0.2985-0.2053 ( 2294 PWs) bands (ev): -11.8068 -11.8061 -11.7945 -11.7942 -9.2739 -9.2709 -9.2319 -9.2315 -9.2208 -9.2195 -5.5756 -5.5707 -1.7795 -1.7747 4.2370 4.2472 4.4132 4.4157 5.6487 5.7442 6.8250 6.8449 8.3761 8.5188 9.3709 9.3887 13.9732 14.0327 k = 0.4556-0.3060-0.2104 ( 2293 PWs) bands (ev): -11.8068 -11.8062 -11.7944 -11.7941 -9.2739 -9.2715 -9.2318 -9.2315 -9.2204 -9.2194 -5.5616 -5.5576 -1.8007 -1.7967 4.2374 4.2455 4.4126 4.4146 5.6757 5.7546 6.8005 6.8139 8.3722 8.4862 9.3570 9.3713 14.0368 14.0871 k = 0.4667-0.3135-0.2155 ( 2298 PWs) bands (ev): -11.8067 -11.8063 -11.7943 -11.7941 -9.2738 -9.2720 -9.2317 -9.2314 -9.2201 -9.2194 -5.5504 -5.5474 -1.8172 -1.8142 4.2379 4.2440 4.4122 4.4137 5.6999 5.7607 6.7809 6.7893 8.3722 8.4577 9.3466 9.3573 14.0917 14.1313 k = 0.4778-0.3209-0.2207 ( 2298 PWs) bands (ev): -11.8067 -11.8064 -11.7942 -11.7941 -9.2737 -9.2725 -9.2316 -9.2314 -9.2199 -9.2194 -5.5421 -5.5401 -1.8289 -1.8269 4.2386 4.2426 4.4120 4.4130 5.7207 5.7621 6.7666 6.7714 8.3762 8.4332 9.3396 9.3467 14.1354 14.1629 k = 0.4889-0.3284-0.2258 ( 2300 PWs) bands (ev): -11.8066 -11.8065 -11.7942 -11.7941 -9.2735 -9.2729 -9.2315 -9.2314 -9.2197 -9.2194 -5.5369 -5.5359 -1.8358 -1.8348 4.2394 4.2414 4.4120 4.4125 5.7378 5.7587 6.7581 6.7602 8.3843 8.4128 9.3361 9.3397 14.1657 14.1798 k = 0.5000-0.3359-0.2309 ( 2294 PWs) bands (ev): -11.8065 -11.8065 -11.7941 -11.7941 -9.2732 -9.2732 -9.2314 -9.2314 -9.2195 -9.2195 -5.5349 -5.5349 -1.8378 -1.8378 4.2403 4.2403 4.4122 4.4122 5.7506 5.7506 6.7558 6.7558 8.3965 8.3965 9.3362 9.3362 14.1808 14.1808 k = 0.5000-0.3359-0.2309 ( 2294 PWs) bands (ev): -11.8065 -11.8065 -11.7941 -11.7941 -9.2732 -9.2732 -9.2314 -9.2314 -9.2195 -9.2195 -5.5349 -5.5349 -1.8378 -1.8378 4.2403 4.2403 4.4122 4.4122 5.7506 5.7506 6.7558 6.7558 8.3965 8.3965 9.3362 9.3362 14.1808 14.1808 k = 0.5000-0.3277-0.2428 ( 2294 PWs) bands (ev): -11.8069 -11.8062 -11.7945 -11.7937 -9.2743 -9.2721 -9.2321 -9.2308 -9.2198 -9.2192 -5.5346 -5.5341 -1.8374 -1.8370 4.2181 4.2536 4.4059 4.4115 5.7392 5.7564 6.7323 6.7914 8.3684 8.4310 9.3007 9.3794 14.1688 14.1907 k = 0.5000-0.3196-0.2546 ( 2296 PWs) bands (ev): -11.8072 -11.8058 -11.7949 -11.7934 -9.2754 -9.2710 -9.2329 -9.2303 -9.2202 -9.2189 -5.5332 -5.5324 -1.8358 -1.8350 4.1851 4.2591 4.3909 4.4067 5.7218 5.7565 6.7228 6.8370 8.3473 8.4711 9.2738 9.4297 14.1547 14.1985 k = 0.5000-0.3115-0.2664 ( 2298 PWs) bands (ev): -11.8076 -11.8054 -11.7953 -11.7931 -9.2765 -9.2699 -9.2338 -9.2298 -9.2204 -9.2186 -5.5309 -5.5297 -1.8330 -1.8318 4.1403 4.2566 4.3682 4.4010 5.6972 5.7499 6.7291 6.8909 8.3339 8.5158 9.2561 9.4861 14.1383 14.2041 k = 0.5000-0.3033-0.2783 ( 2300 PWs) bands (ev): -11.8079 -11.8050 -11.7957 -11.7928 -9.2776 -9.2688 -9.2347 -9.2294 -9.2207 -9.2183 -5.5276 -5.5260 -1.8290 -1.8274 4.0838 4.2422 4.3427 4.3959 5.6646 5.7360 6.7519 6.9516 8.3287 8.5643 9.2482 9.5478 14.1193 14.2071 k = 0.5000-0.2952-0.2901 ( 2302 PWs) bands (ev): -11.8082 -11.8047 -11.7961 -11.7925 -9.2786 -9.2677 -9.2357 -9.2290 -9.2209 -9.2181 -5.5234 -5.5213 -1.8238 -1.8219 4.0173 4.2102 4.3218 4.3921 5.6232 5.7142 6.7908 7.0177 8.3319 8.6156 9.2503 9.6139 14.0976 14.2072 k = 0.5000-0.2870-0.3019 ( 2296 PWs) bands (ev): -11.8085 -11.8043 -11.7966 -11.7922 -9.2797 -9.2667 -9.2368 -9.2286 -9.2211 -9.2179 -5.5182 -5.5157 -1.8175 -1.8152 3.9427 4.1602 4.3077 4.3893 5.5735 5.6846 6.8440 7.0877 8.3437 8.6691 9.2627 9.6835 14.0728 14.2041 k = 0.5000-0.2789-0.3138 ( 2300 PWs) bands (ev): -11.8087 -11.8039 -11.7970 -11.7919 -9.2806 -9.2658 -9.2379 -9.2283 -9.2213 -9.2178 -5.5122 -5.5092 -1.8101 -1.8075 3.8621 4.0976 4.2970 4.3870 5.5165 5.6476 6.9092 7.1603 8.3645 8.7245 9.2851 9.7557 14.0451 14.1974 k = 0.5000-0.2708-0.3256 ( 2300 PWs) bands (ev): -11.8089 -11.8036 -11.7975 -11.7917 -9.2816 -9.2650 -9.2391 -9.2280 -9.2214 -9.2177 -5.5053 -5.5019 -1.8016 -1.7986 3.7772 4.0267 4.2865 4.3846 5.4539 5.6043 6.9835 7.2339 8.3941 8.7816 9.3169 9.8298 14.0144 14.1868 k = 0.5000-0.2626-0.3374 ( 2296 PWs) bands (ev): -11.8092 -11.8033 -11.7979 -11.7914 -9.2825 -9.2643 -9.2402 -9.2278 -9.2214 -9.2176 -5.4976 -5.4938 -1.7921 -1.7888 3.6897 3.9507 4.2746 4.3813 5.3876 5.5558 7.0643 7.3072 8.4327 8.8408 9.3572 9.9049 13.9810 14.1723 k = 0.5000-0.2545-0.3493 ( 2294 PWs) bands (ev): -11.8094 -11.8029 -11.7984 -11.7912 -9.2834 -9.2637 -9.2413 -9.2276 -9.2214 -9.2176 -5.4893 -5.4850 -1.7816 -1.7780 3.6009 3.8713 4.2600 4.3762 5.3197 5.5034 7.1490 7.3788 8.4801 8.9027 9.4048 9.9804 13.9453 14.1539 k = 0.5000-0.2464-0.3611 ( 2290 PWs) bands (ev): -11.8095 -11.8027 -11.7988 -11.7910 -9.2842 -9.2634 -9.2423 -9.2274 -9.2213 -9.2176 -5.4803 -5.4756 -1.7701 -1.7662 3.5117 3.7902 4.2419 4.3683 5.2524 5.4487 7.2356 7.4478 8.5361 8.9679 9.4583 10.0555 13.9079 14.1320 k = 0.5000-0.2382-0.3729 ( 2292 PWs) bands (ev): -11.8097 -11.8024 -11.7992 -11.7908 -9.2850 -9.2633 -9.2432 -9.2272 -9.2213 -9.2176 -5.4707 -5.4656 -1.7578 -1.7536 3.4231 3.7084 4.2191 4.3567 5.1878 5.3932 7.3221 7.5135 8.6003 9.0371 9.5163 10.1296 13.8693 14.1068 k = 0.5000-0.2301-0.3848 ( 2292 PWs) bands (ev): -11.8098 -11.8023 -11.7995 -11.7907 -9.2858 -9.2634 -9.2438 -9.2271 -9.2212 -9.2177 -5.4607 -5.4551 -1.7446 -1.7401 3.3359 3.6270 4.1907 4.3401 5.1280 5.3387 7.4069 7.5755 8.6719 9.1106 9.5776 10.2023 13.8304 14.0791 k = 0.5000-0.2220-0.3966 ( 2290 PWs) bands (ev): -11.8099 -11.8022 -11.7998 -11.7905 -9.2865 -9.2639 -9.2443 -9.2270 -9.2210 -9.2177 -5.4502 -5.4442 -1.7306 -1.7259 3.2507 3.5467 4.1559 4.3173 5.0750 5.2866 7.4888 7.6338 8.7503 9.1886 9.6409 10.2729 13.7919 14.0496 k = 0.5000-0.2138-0.4084 ( 2296 PWs) bands (ev): -11.8099 -11.8023 -11.7999 -11.7904 -9.2872 -9.2647 -9.2445 -9.2269 -9.2208 -9.2177 -5.4395 -5.4331 -1.7160 -1.7111 3.1680 3.4683 4.1139 4.2874 5.0303 5.2385 7.5669 7.6887 8.8344 9.2709 9.7053 10.3411 13.7545 14.0191 k = 0.5000-0.2057-0.4203 ( 2292 PWs) bands (ev): -11.8099 -11.8025 -11.8000 -11.7903 -9.2879 -9.2657 -9.2445 -9.2269 -9.2207 -9.2177 -5.4286 -5.4217 -1.7007 -1.6956 3.0884 3.3922 4.0644 4.2498 4.9948 5.1956 7.6403 7.7405 8.9232 9.3568 9.7699 10.4065 13.7189 13.9884 k = 0.5000-0.1975-0.4321 ( 2300 PWs) bands (ev): -11.8100 -11.8028 -11.7999 -11.7902 -9.2885 -9.2670 -9.2444 -9.2268 -9.2205 -9.2177 -5.4175 -5.4103 -1.6849 -1.6796 3.0122 3.3191 4.0076 4.2044 4.9684 5.1586 7.7085 7.7899 9.0157 9.4456 9.8341 10.4686 13.6858 13.9584 k = 0.5000-0.1894-0.4439 ( 2296 PWs) bands (ev): -11.8099 -11.8032 -11.7998 -11.7902 -9.2891 -9.2684 -9.2441 -9.2269 -9.2203 -9.2176 -5.4065 -5.3989 -1.6685 -1.6631 2.9400 3.2493 3.9441 4.1517 4.9508 5.1281 7.7710 7.8376 9.1105 9.5362 9.8975 10.5273 13.6559 13.9299 k = 0.5000-0.1813-0.4558 ( 2298 PWs) bands (ev): -11.8099 -11.8036 -11.7996 -11.7901 -9.2897 -9.2699 -9.2438 -9.2269 -9.2201 -9.2174 -5.3957 -5.3877 -1.6518 -1.6463 2.8719 3.1833 3.8749 4.0926 4.9408 5.1041 7.8273 7.8843 9.2065 9.6275 9.9595 10.5822 13.6296 13.9038 k = 0.5000-0.1731-0.4676 ( 2302 PWs) bands (ev): -11.8098 -11.8041 -11.7995 -11.7901 -9.2902 -9.2715 -9.2433 -9.2270 -9.2200 -9.2173 -5.3850 -5.3767 -1.6348 -1.6292 2.8083 3.1214 3.8011 4.0280 4.9372 5.0862 7.8777 7.9305 9.3024 9.7182 10.0201 10.6330 13.6074 13.8811 k = 0.5000-0.1650-0.4794 ( 2300 PWs) bands (ev): -11.8098 -11.8045 -11.7993 -11.7901 -9.2907 -9.2731 -9.2428 -9.2271 -9.2198 -9.2171 -5.3748 -5.3661 -1.6176 -1.6119 2.7495 3.0640 3.7240 3.9593 4.9389 5.0740 7.9226 7.9760 9.3971 9.8071 10.0790 10.6794 13.5896 13.8626 k = 0.5000-0.1569-0.4913 ( 2302 PWs) bands (ev): -11.8097 -11.8049 -11.7992 -11.7901 -9.2912 -9.2747 -9.2423 -9.2273 -9.2197 -9.2168 -5.3650 -5.3560 -1.6002 -1.5945 2.6957 3.0113 3.6447 3.8875 4.9449 5.0668 7.9634 8.0200 9.4893 9.8929 10.1363 10.7213 13.5764 13.8491 k = 0.5000-0.1487-0.5031 ( 2300 PWs) bands (ev): -11.8095 -11.8053 -11.7991 -11.7902 -9.2917 -9.2762 -9.2418 -9.2275 -9.2196 -9.2166 -5.3558 -5.3466 -1.5827 -1.5770 2.6471 2.9635 3.5643 3.8135 4.9543 5.0639 8.0011 8.0617 9.5780 9.9744 10.1920 10.7584 13.5680 13.8414 k = 0.5000-0.1406-0.5149 ( 2300 PWs) bands (ev): -11.8094 -11.8057 -11.7989 -11.7902 -9.2922 -9.2777 -9.2413 -9.2277 -9.2195 -9.2163 -5.3473 -5.3379 -1.5652 -1.5596 2.6039 2.9209 3.4835 3.7385 4.9665 5.0647 8.0363 8.1007 9.6619 10.0508 10.2462 10.7904 13.5642 13.8401 k = 0.5000-0.1325-0.5268 ( 2290 PWs) bands (ev): -11.8093 -11.8061 -11.7988 -11.7903 -9.2927 -9.2790 -9.2407 -9.2279 -9.2194 -9.2160 -5.3396 -5.3300 -1.5479 -1.5423 2.5663 2.8837 3.4034 3.6632 4.9808 5.0686 8.0695 8.1367 9.7402 10.1210 10.2991 10.8172 13.5652 13.8453 k = 0.5000-0.1243-0.5386 ( 2292 PWs) bands (ev): -11.8091 -11.8064 -11.7987 -11.7904 -9.2932 -9.2803 -9.2402 -9.2281 -9.2193 -9.2158 -5.3329 -5.3232 -1.5307 -1.5252 2.5344 2.8519 3.3245 3.5883 4.9968 5.0752 8.1010 8.1697 9.8121 10.1848 10.3505 10.8385 13.5708 13.8570 k = 0.5000-0.1162-0.5504 ( 2294 PWs) bands (ev): -11.8090 -11.8066 -11.7986 -11.7906 -9.2937 -9.2814 -9.2397 -9.2284 -9.2192 -9.2156 -5.3272 -5.3174 -1.5138 -1.5084 2.5083 2.8257 3.2475 3.5146 5.0141 5.0839 8.1307 8.1994 9.8771 10.2418 10.4002 10.8544 13.5812 13.8743 k = 0.5000-0.1080-0.5623 ( 2292 PWs) bands (ev): -11.8090 -11.8068 -11.7985 -11.7907 -9.2942 -9.2823 -9.2392 -9.2286 -9.2191 -9.2154 -5.3226 -5.3127 -1.4972 -1.4920 2.4879 2.8052 3.1729 3.4425 5.0325 5.0943 8.1588 8.2258 9.9348 10.2922 10.4478 10.8649 13.5961 13.8955 k = 0.5000-0.0999-0.5741 ( 2288 PWs) bands (ev): -11.8090 -11.8068 -11.7984 -11.7909 -9.2947 -9.2830 -9.2387 -9.2289 -9.2190 -9.2152 -5.3193 -5.3094 -1.4810 -1.4759 2.4734 2.7903 3.1014 3.3727 5.0518 5.1062 8.1852 8.2488 9.9851 10.3361 10.4928 10.8702 13.6155 13.9181 k = 0.5000-0.0918-0.5859 ( 2290 PWs) bands (ev): -11.8091 -11.8068 -11.7984 -11.7911 -9.2952 -9.2835 -9.2383 -9.2292 -9.2189 -9.2151 -5.3173 -5.3073 -1.4653 -1.4604 2.4647 2.7808 3.0335 3.3056 5.0715 5.1193 8.2099 8.2683 10.0282 10.3739 10.5346 10.8705 13.6390 13.9384 k = 0.5000-0.0836-0.5978 ( 2290 PWs) bands (ev): -11.8092 -11.8067 -11.7983 -11.7913 -9.2958 -9.2838 -9.2378 -9.2295 -9.2188 -9.2150 -5.3166 -5.3067 -1.4502 -1.4455 2.4618 2.7766 2.9700 3.2416 5.0917 5.1333 8.2328 8.2841 10.0646 10.4052 10.5728 10.8667 13.6662 13.9527 k = 0.5000-0.0755-0.6096 ( 2288 PWs) bands (ev): -11.8094 -11.8065 -11.7983 -11.7915 -9.2963 -9.2840 -9.2374 -9.2297 -9.2188 -9.2150 -5.3174 -5.3076 -1.4357 -1.4312 2.4643 2.7766 2.9123 3.1811 5.1122 5.1480 8.2537 8.2961 10.0947 10.4299 10.6073 10.8594 13.6965 13.9593 k = 0.5000-0.0674-0.6214 ( 2290 PWs) bands (ev): -11.8096 -11.8062 -11.7982 -11.7917 -9.2968 -9.2840 -9.2370 -9.2300 -9.2188 -9.2150 -5.3197 -5.3099 -1.4219 -1.4176 2.4721 2.7775 2.8643 3.1245 5.1327 5.1633 8.2726 8.3042 10.1192 10.4472 10.6378 10.8498 13.7289 13.9599 k = 0.5000-0.0592-0.6332 ( 2290 PWs) bands (ev): -11.8098 -11.8059 -11.7982 -11.7920 -9.2972 -9.2838 -9.2366 -9.2303 -9.2188 -9.2150 -5.3234 -5.3138 -1.4088 -1.4048 2.4846 2.7672 2.8387 3.0722 5.1531 5.1790 8.2895 8.3084 10.1387 10.4566 10.6644 10.8391 13.7626 13.9573 k = 0.5000-0.0511-0.6451 ( 2290 PWs) bands (ev): -11.8099 -11.8056 -11.7981 -11.7922 -9.2976 -9.2834 -9.2363 -9.2306 -9.2188 -9.2151 -5.3287 -5.3192 -1.3967 -1.3929 2.5009 2.7386 2.8436 3.0243 5.1733 5.1951 8.3039 8.3085 10.1539 10.4573 10.6870 10.8284 13.7966 13.9542 k = 0.7636 0.0894-0.2786 ( 2290 PWs) bands (ev): -11.8099 -11.8056 -11.7981 -11.7922 -9.2976 -9.2834 -9.2363 -9.2306 -9.2188 -9.2151 -5.3287 -5.3192 -1.3967 -1.3929 2.5009 2.7386 2.8436 3.0243 5.1733 5.1951 8.3039 8.3085 10.1539 10.4573 10.6870 10.8284 13.7966 13.9542 k = 0.7569 0.0939-0.2668 ( 2290 PWs) bands (ev): -11.8100 -11.8053 -11.7981 -11.7925 -9.2978 -9.2829 -9.2360 -9.2309 -9.2189 -9.2153 -5.3355 -5.3262 -1.3854 -1.3819 2.5191 2.7085 2.8642 2.9813 5.1932 5.2116 8.3039 8.3166 10.1653 10.4489 10.7054 10.8189 13.8300 13.9522 k = 0.7501 0.0985-0.2550 ( 2282 PWs) bands (ev): -11.8101 -11.8050 -11.7981 -11.7928 -9.2980 -9.2823 -9.2357 -9.2312 -9.2190 -9.2154 -5.3438 -5.3346 -1.3752 -1.3719 2.5352 2.6885 2.8928 2.9433 5.2126 5.2283 8.2956 8.3265 10.1735 10.4313 10.7194 10.8109 13.8615 13.9523 k = 0.7433 0.1030-0.2431 ( 2284 PWs) bands (ev): -11.8102 -11.8047 -11.7981 -11.7931 -9.2980 -9.2816 -9.2354 -9.2315 -9.2191 -9.2157 -5.3536 -5.3446 -1.3661 -1.3630 2.5428 2.6864 2.9107 2.9277 5.2313 5.2455 8.2829 8.3340 10.1789 10.4052 10.7288 10.8043 13.8896 13.9559 k = 0.7366 0.1076-0.2313 ( 2280 PWs) bands (ev): -11.8103 -11.8044 -11.7980 -11.7934 -9.2979 -9.2807 -9.2352 -9.2318 -9.2193 -9.2159 -5.3647 -5.3561 -1.3581 -1.3552 2.5398 2.7054 2.8838 2.9679 5.2491 5.2630 8.2661 8.3389 10.1817 10.3716 10.7331 10.7985 13.9118 13.9654 k = 0.7298 0.1121-0.2194 ( 2284 PWs) bands (ev): -11.8103 -11.8041 -11.7980 -11.7937 -9.2978 -9.2798 -9.2350 -9.2321 -9.2195 -9.2162 -5.3773 -5.3689 -1.3514 -1.3486 2.5315 2.7401 2.8626 3.0131 5.2662 5.2809 8.2451 8.3413 10.1822 10.3316 10.7320 10.7928 13.9267 13.9821 k = 0.7231 0.1166-0.2076 ( 2282 PWs) bands (ev): -11.8103 -11.8039 -11.7980 -11.7939 -9.2974 -9.2787 -9.2349 -9.2323 -9.2198 -9.2165 -5.3912 -5.3831 -1.3459 -1.3434 2.5234 2.7847 2.8477 3.0628 5.2826 5.2989 8.2202 8.3410 10.1804 10.2864 10.7252 10.7862 13.9366 14.0040 k = 0.7163 0.1212-0.1957 ( 2278 PWs) bands (ev): -11.8103 -11.8036 -11.7980 -11.7942 -9.2970 -9.2775 -9.2348 -9.2326 -9.2201 -9.2168 -5.4063 -5.3984 -1.3418 -1.3394 2.5188 2.8302 2.8451 3.1169 5.2985 5.3169 8.1914 8.3381 10.1753 10.2379 10.7125 10.7777 13.9449 14.0278 k = 0.7095 0.1257-0.1839 ( 2278 PWs) bands (ev): -11.8102 -11.8034 -11.7979 -11.7945 -9.2964 -9.2763 -9.2349 -9.2327 -9.2205 -9.2171 -5.4225 -5.4150 -1.3391 -1.3368 2.5189 2.8335 2.8964 3.1749 5.3140 5.3348 8.1588 8.3325 10.1594 10.1941 10.6939 10.7666 13.9535 14.0525 k = 0.7028 0.1303-0.1721 ( 2280 PWs) bands (ev): -11.8102 -11.8032 -11.7979 -11.7948 -9.2957 -9.2750 -9.2350 -9.2329 -9.2209 -9.2174 -5.4397 -5.4326 -1.3378 -1.3356 2.5246 2.8371 2.9584 3.2365 5.3293 5.3525 8.1227 8.3242 10.1136 10.1747 10.6690 10.7521 13.9630 14.0778 k = 0.6960 0.1348-0.1602 ( 2280 PWs) bands (ev): -11.8100 -11.8030 -11.7979 -11.7950 -9.2949 -9.2736 -9.2352 -9.2329 -9.2213 -9.2178 -5.4579 -5.4511 -1.3379 -1.3357 2.5363 2.8467 3.0247 3.3015 5.3444 5.3700 8.0831 8.3133 10.0541 10.1635 10.6378 10.7339 13.9739 14.1038 k = 0.6893 0.1393-0.1484 ( 2278 PWs) bands (ev): -11.8099 -11.8029 -11.7979 -11.7952 -9.2940 -9.2722 -9.2354 -9.2330 -9.2218 -9.2182 -5.4769 -5.4705 -1.3394 -1.3372 2.5541 2.8626 3.0946 3.3694 5.3595 5.3873 8.0404 8.2997 9.9897 10.1517 10.6005 10.7116 13.9863 14.1307 k = 0.6825 0.1439-0.1365 ( 2280 PWs) bands (ev): -11.8097 -11.8028 -11.7979 -11.7954 -9.2929 -9.2707 -9.2357 -9.2330 -9.2223 -9.2186 -5.4965 -5.4905 -1.3423 -1.3401 2.5781 2.8846 3.1677 3.4399 5.3746 5.4044 7.9946 8.2835 9.9218 10.1376 10.5572 10.6854 14.0002 14.1583 k = 0.6757 0.1484-0.1247 ( 2280 PWs) bands (ev): -11.8095 -11.8027 -11.7979 -11.7956 -9.2918 -9.2692 -9.2360 -9.2330 -9.2227 -9.2190 -5.5168 -5.5112 -1.3464 -1.3442 2.6083 2.9129 3.2435 3.5127 5.3899 5.4216 7.9459 8.2648 9.8508 10.1205 10.5085 10.6550 14.0154 14.1857 k = 0.6690 0.1530-0.1128 ( 2282 PWs) bands (ev): -11.8093 -11.8027 -11.7979 -11.7957 -9.2905 -9.2677 -9.2363 -9.2330 -9.2232 -9.2194 -5.5375 -5.5323 -1.3518 -1.3495 2.6447 2.9472 3.3216 3.5871 5.4055 5.4387 7.8944 8.2435 9.7768 10.0995 10.4552 10.6208 14.0313 14.2112 k = 0.6622 0.1575-0.1010 ( 2276 PWs) bands (ev): -11.8091 -11.8027 -11.7980 -11.7958 -9.2892 -9.2662 -9.2366 -9.2330 -9.2237 -9.2199 -5.5585 -5.5537 -1.3584 -1.3560 2.6872 2.9875 3.4015 3.6629 5.4216 5.4560 7.8403 8.2198 9.7000 10.0737 10.3985 10.5828 14.0473 14.2325 k = 0.6555 0.1620-0.0892 ( 2278 PWs) bands (ev): -11.8088 -11.8027 -11.7981 -11.7958 -9.2877 -9.2647 -9.2369 -9.2330 -9.2242 -9.2203 -5.5797 -5.5754 -1.3660 -1.3636 2.7356 3.0336 3.4829 3.7395 5.4382 5.4735 7.7838 8.1936 9.6207 10.0418 10.3401 10.5414 14.0626 14.2481 k = 0.6487 0.1666-0.0773 ( 2276 PWs) bands (ev): -11.8086 -11.8027 -11.7982 -11.7958 -9.2863 -9.2633 -9.2372 -9.2330 -9.2247 -9.2208 -5.6010 -5.5971 -1.3746 -1.3720 2.7898 3.0852 3.5653 3.8164 5.4557 5.4912 7.7249 8.1651 9.5392 10.0023 10.2820 10.4969 14.0764 14.2584 k = 0.6419 0.1711-0.0655 ( 2266 PWs) bands (ev): -11.8083 -11.8028 -11.7983 -11.7957 -9.2847 -9.2618 -9.2374 -9.2330 -9.2251 -9.2213 -5.6223 -5.6188 -1.3840 -1.3813 2.8496 3.1423 3.6481 3.8931 5.4740 5.5094 7.6638 8.1342 9.4558 9.9539 10.2260 10.4495 14.0881 14.2648 k = 0.6352 0.1757-0.0536 ( 2266 PWs) bands (ev): -11.8080 -11.8029 -11.7984 -11.7957 -9.2831 -9.2605 -9.2375 -9.2330 -9.2255 -9.2218 -5.6434 -5.6404 -1.3940 -1.3913 2.9148 3.2045 3.7308 3.9689 5.4935 5.5281 7.6005 8.1011 9.3710 9.8964 10.1733 10.3994 14.0973 14.2684 k = 0.6284 0.1802-0.0418 ( 2266 PWs) bands (ev): -11.8077 -11.8030 -11.7985 -11.7956 -9.2815 -9.2593 -9.2376 -9.2330 -9.2259 -9.2223 -5.6643 -5.6616 -1.4046 -1.4018 2.9850 3.2715 3.8130 4.0433 5.5143 5.5472 7.5354 8.0657 9.2853 9.8304 10.1240 10.3469 14.1040 14.2701 k = 0.6217 0.1847-0.0299 ( 2270 PWs) bands (ev): -11.8074 -11.8031 -11.7986 -11.7956 -9.2798 -9.2582 -9.2376 -9.2330 -9.2262 -9.2227 -5.6847 -5.6825 -1.4156 -1.4128 3.0601 3.3431 3.8939 4.1156 5.5363 5.5669 7.4686 8.0282 9.1995 9.7579 10.0772 10.2922 14.1084 14.2701 k = 0.6149 0.1893-0.0181 ( 2272 PWs) bands (ev): -11.8070 -11.8033 -11.7987 -11.7955 -9.2782 -9.2573 -9.2374 -9.2331 -9.2265 -9.2232 -5.7048 -5.7029 -1.4269 -1.4240 3.1398 3.4190 3.9731 4.1852 5.5596 5.5872 7.4004 7.9886 9.1142 9.6810 10.0316 10.2354 14.1104 14.2685 k = 0.6082 0.1938-0.0063 ( 2264 PWs) bands (ev): -11.8067 -11.8034 -11.7988 -11.7955 -9.2765 -9.2565 -9.2372 -9.2331 -9.2268 -9.2237 -5.7242 -5.7227 -1.4383 -1.4354 3.2237 3.4987 4.0498 4.2515 5.5839 5.6080 7.3312 7.9471 9.0302 9.6016 9.9864 10.1766 14.1104 14.2654 k = 0.6014 0.1984 0.0056 ( 2266 PWs) bands (ev): -11.8064 -11.8035 -11.7989 -11.7955 -9.2749 -9.2559 -9.2368 -9.2331 -9.2270 -9.2242 -5.7429 -5.7417 -1.4498 -1.4468 3.3116 3.5820 4.1236 4.3140 5.6083 5.6294 7.2617 7.9039 8.9483 9.5216 9.9409 10.1161 14.1086 14.2606 k = 0.5946 0.2029 0.0174 ( 2270 PWs) bands (ev): -11.8061 -11.8036 -11.7990 -11.7954 -9.2733 -9.2554 -9.2364 -9.2332 -9.2272 -9.2246 -5.7609 -5.7600 -1.4610 -1.4581 3.4030 3.6685 4.1938 4.3721 5.6314 5.6518 7.1928 7.8591 8.8693 9.4422 9.8949 10.0541 14.1051 14.2540 k = 0.5879 0.2074 0.0293 ( 2272 PWs) bands (ev): -11.8058 -11.8038 -11.7991 -11.7954 -9.2717 -9.2551 -9.2359 -9.2332 -9.2273 -9.2250 -5.7781 -5.7774 -1.4721 -1.4692 3.4976 3.7576 4.2599 4.4256 5.6515 5.6754 7.1256 7.8132 8.7942 9.3645 9.8482 9.9908 14.1000 14.2457 k = 0.5811 0.2120 0.0411 ( 2268 PWs) bands (ev): -11.8055 -11.8039 -11.7991 -11.7955 -9.2702 -9.2549 -9.2354 -9.2332 -9.2273 -9.2254 -5.7943 -5.7939 -1.4827 -1.4799 3.5950 3.8489 4.3216 4.4742 5.6678 5.6987 7.0618 7.7665 8.7238 9.2893 9.8011 9.9266 14.0938 14.2356 k = 0.5744 0.2165 0.0530 ( 2268 PWs) bands (ev): -11.8053 -11.8040 -11.7991 -11.7955 -9.2688 -9.2549 -9.2349 -9.2332 -9.2274 -9.2257 -5.8095 -5.8093 -1.4929 -1.4902 3.6947 3.9419 4.3784 4.5177 5.6796 5.7195 7.0033 7.7194 8.6591 9.2169 9.7540 9.8622 14.0867 14.2238 k = 0.5676 0.2211 0.0648 ( 2268 PWs) bands (ev): -11.8051 -11.8040 -11.7990 -11.7956 -9.2674 -9.2549 -9.2344 -9.2332 -9.2273 -9.2260 -5.8236 -5.8235 -1.5025 -1.5000 3.7961 4.0359 4.4303 4.5562 5.6863 5.7348 6.9529 7.6720 8.6011 9.1477 9.7073 9.7981 14.0790 14.2103 k = 0.5608 0.2256 0.0766 ( 2274 PWs) bands (ev): -11.8049 -11.8041 -11.7990 -11.7957 -9.2662 -9.2550 -9.2340 -9.2331 -9.2273 -9.2263 -5.8367 -5.8366 -1.5115 -1.5091 3.8986 4.1300 4.4771 4.5898 5.6870 5.7420 6.9132 7.6245 8.5510 9.0815 9.6616 9.7354 14.0713 14.1953 k = 0.5541 0.2301 0.0885 ( 2272 PWs) bands (ev): -11.8047 -11.8042 -11.7989 -11.7958 -9.2650 -9.2552 -9.2337 -9.2330 -9.2272 -9.2264 -5.8485 -5.8484 -1.5197 -1.5175 4.0014 4.2234 4.5189 4.6188 5.6808 5.7384 6.8869 7.5769 8.5099 9.0182 9.6175 9.6750 14.0638 14.1793 k = 0.5473 0.2347 0.1003 ( 2274 PWs) bands (ev): -11.8046 -11.8042 -11.7988 -11.7959 -9.2639 -9.2554 -9.2335 -9.2328 -9.2271 -9.2265 -5.8591 -5.8589 -1.5270 -1.5251 4.1036 4.3147 4.5559 4.6435 5.6673 5.7225 6.8761 7.5286 8.4791 8.9571 9.5758 9.6182 14.0572 14.1625 k = 0.5406 0.2392 0.1122 ( 2274 PWs) bands (ev): -11.8045 -11.8043 -11.7986 -11.7961 -9.2629 -9.2557 -9.2334 -9.2327 -9.2269 -9.2266 -5.8684 -5.8682 -1.5335 -1.5318 4.2037 4.4020 4.5886 4.6645 5.6466 5.6945 6.8812 7.4792 8.4594 8.8979 9.5372 9.5664 14.0518 14.1453 k = 0.5338 0.2438 0.1240 ( 2276 PWs) bands (ev): -11.8044 -11.8043 -11.7984 -11.7962 -9.2619 -9.2561 -9.2333 -9.2326 -9.2268 -9.2266 -5.8763 -5.8761 -1.5391 -1.5376 4.3001 4.4824 4.6180 4.6823 5.6195 5.6562 6.9013 7.4281 8.4515 8.8399 9.5025 9.5207 14.0480 14.1284 k = 0.5270 0.2483 0.1358 ( 2276 PWs) bands (ev): -11.8044 -11.8043 -11.7982 -11.7964 -9.2611 -9.2564 -9.2332 -9.2325 -9.2267 -9.2266 -5.8828 -5.8826 -1.5437 -1.5425 4.3902 4.5504 4.6465 4.6979 5.5877 5.6116 6.9343 7.3747 8.4555 8.7830 9.4724 9.4823 14.0461 14.1121 k = 0.5203 0.2528 0.1477 ( 2278 PWs) bands (ev): -11.8044 -11.8043 -11.7980 -11.7966 -9.2603 -9.2568 -9.2331 -9.2326 -9.2266 -9.2265 -5.8879 -5.8877 -1.5473 -1.5464 4.4704 4.5974 4.6788 4.7125 5.5541 5.5662 6.9775 7.3190 8.4709 8.7272 9.4477 9.4521 14.0464 14.0968 k = 0.5135 0.2574 0.1595 ( 2280 PWs) bands (ev): -11.8044 -11.8043 -11.7978 -11.7968 -9.2596 -9.2573 -9.2330 -9.2326 -9.2265 -9.2265 -5.8915 -5.8914 -1.5498 -1.5492 4.5362 4.6196 4.7132 4.7270 5.5229 5.5267 7.0282 7.2613 8.4968 8.6730 9.4292 9.4305 14.0490 14.0831 k = 0.5068 0.2619 0.1714 ( 2280 PWs) bands (ev): -11.8043 -11.8043 -11.7975 -11.7970 -9.2589 -9.2578 -9.2329 -9.2327 -9.2264 -9.2264 -5.8937 -5.8936 -1.5512 -1.5509 4.5837 4.6234 4.7379 4.7399 5.4999 5.5000 7.0839 7.2021 8.5316 8.6214 9.4176 9.4177 14.0541 14.0713 k = 0.5000 0.2665 0.1832 ( 2278 PWs) bands (ev): -11.8043 -11.8043 -11.7973 -11.7973 -9.2583 -9.2583 -9.2328 -9.2328 -9.2264 -9.2264 -5.8944 -5.8944 -1.5516 -1.5516 4.6119 4.6119 4.7460 4.7460 5.4909 5.4909 7.1425 7.1425 8.5738 8.5738 9.4136 9.4136 14.0615 14.0615 k = 0.5000 0.2665 0.1832 ( 2278 PWs) bands (ev): -11.8043 -11.8043 -11.7973 -11.7973 -9.2583 -9.2583 -9.2328 -9.2328 -9.2264 -9.2264 -5.8944 -5.8944 -1.5516 -1.5516 4.6119 4.6119 4.7460 4.7460 5.4909 5.4909 7.1425 7.1425 8.5738 8.5738 9.4136 9.4136 14.0615 14.0615 k = 0.4878 0.2600 0.1788 ( 2278 PWs) bands (ev): -11.8043 -11.8043 -11.7973 -11.7973 -9.2583 -9.2583 -9.2328 -9.2328 -9.2264 -9.2264 -5.8954 -5.8954 -1.5495 -1.5495 4.6114 4.6114 4.7457 4.7458 5.4896 5.4896 7.1445 7.1445 8.5759 8.5759 9.4152 9.4158 14.0565 14.0565 k = 0.4756 0.2535 0.1743 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7973 -11.7973 -9.2583 -9.2583 -9.2328 -9.2328 -9.2265 -9.2264 -5.8985 -5.8985 -1.5430 -1.5430 4.6100 4.6100 4.7449 4.7451 5.4859 5.4859 7.1504 7.1504 8.5825 8.5825 9.4209 9.4220 14.0416 14.0416 k = 0.4634 0.2470 0.1698 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7974 -11.7974 -9.2582 -9.2582 -9.2329 -9.2329 -9.2265 -9.2265 -5.9036 -5.9036 -1.5322 -1.5322 4.6076 4.6076 4.7437 4.7439 5.4797 5.4797 7.1604 7.1604 8.5934 8.5934 9.4304 9.4322 14.0176 14.0176 k = 0.4512 0.2405 0.1653 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7974 -11.7974 -9.2581 -9.2581 -9.2330 -9.2330 -9.2266 -9.2265 -5.9107 -5.9107 -1.5173 -1.5173 4.6043 4.6043 4.7420 4.7422 5.4711 5.4711 7.1742 7.1742 8.6085 8.6085 9.4438 9.4462 13.9855 13.9855 k = 0.4390 0.2340 0.1609 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7975 -11.7975 -9.2580 -9.2580 -9.2331 -9.2331 -9.2267 -9.2266 -5.9197 -5.9197 -1.4983 -1.4983 4.6001 4.6001 4.7398 4.7401 5.4602 5.4602 7.1918 7.1918 8.6280 8.6280 9.4611 9.4641 13.9466 13.9466 k = 0.4268 0.2275 0.1564 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7976 -11.7976 -9.2579 -9.2579 -9.2332 -9.2332 -9.2269 -9.2267 -5.9305 -5.9305 -1.4753 -1.4753 4.5950 4.5950 4.7372 4.7376 5.4469 5.4469 7.2132 7.2132 8.6516 8.6516 9.4822 9.4858 13.9023 13.9023 k = 0.4146 0.2210 0.1519 ( 2284 PWs) bands (ev): -11.8044 -11.8043 -11.7977 -11.7977 -9.2577 -9.2577 -9.2334 -9.2334 -9.2270 -9.2268 -5.9430 -5.9430 -1.4484 -1.4484 4.5891 4.5891 4.7342 4.7346 5.4315 5.4315 7.2381 7.2381 8.6793 8.6793 9.5071 9.5112 13.8539 13.8539 k = 0.4024 0.2145 0.1475 ( 2284 PWs) bands (ev): -11.8043 -11.8042 -11.7978 -11.7978 -9.2575 -9.2575 -9.2336 -9.2336 -9.2272 -9.2270 -5.9571 -5.9571 -1.4180 -1.4180 4.5825 4.5825 4.7308 4.7313 5.4139 5.4139 7.2666 7.2666 8.7110 8.7110 9.5356 9.5403 13.8028 13.8028 k = 0.3902 0.2080 0.1430 ( 2284 PWs) bands (ev): -11.8043 -11.8042 -11.7979 -11.7979 -9.2573 -9.2573 -9.2338 -9.2338 -9.2274 -9.2271 -5.9726 -5.9726 -1.3840 -1.3840 4.5752 4.5752 4.7270 4.7276 5.3944 5.3944 7.2984 7.2984 8.7466 8.7466 9.5677 9.5730 13.7501 13.7501 k = 0.3780 0.2015 0.1385 ( 2287 PWs) bands (ev): -11.8043 -11.8042 -11.7980 -11.7980 -9.2571 -9.2571 -9.2340 -9.2340 -9.2276 -9.2273 -5.9895 -5.9895 -1.3468 -1.3468 4.5673 4.5673 4.7230 4.7236 5.3729 5.3729 7.3334 7.3334 8.7861 8.7861 9.6034 9.6093 13.6969 13.6969 k = 0.3659 0.1950 0.1341 ( 2287 PWs) bands (ev): -11.8043 -11.8042 -11.7982 -11.7982 -9.2568 -9.2568 -9.2343 -9.2343 -9.2278 -9.2275 -6.0075 -6.0075 -1.3065 -1.3065 4.5588 4.5588 4.7186 4.7192 5.3496 5.3496 7.3714 7.3714 8.8292 8.8292 9.6424 9.6489 13.6442 13.6442 k = 0.3537 0.1885 0.1296 ( 2293 PWs) bands (ev): -11.8043 -11.8042 -11.7983 -11.7983 -9.2566 -9.2566 -9.2346 -9.2346 -9.2280 -9.2277 -6.0265 -6.0265 -1.2635 -1.2635 4.5498 4.5498 4.7140 4.7147 5.3246 5.3246 7.4124 7.4124 8.8759 8.8759 9.6847 9.6918 13.5928 13.5928 k = 0.3415 0.1820 0.1251 ( 2296 PWs) bands (ev): -11.8043 -11.8041 -11.7985 -11.7985 -9.2563 -9.2563 -9.2348 -9.2348 -9.2282 -9.2279 -6.0464 -6.0464 -1.2179 -1.2179 4.5404 4.5404 4.7091 4.7099 5.2980 5.2980 7.4561 7.4561 8.9260 8.9260 9.7301 9.7379 13.5433 13.5433 k = 0.3293 0.1755 0.1207 ( 2275 PWs) bands (ev): -11.8043 -11.8041 -11.7987 -11.7987 -9.2560 -9.2560 -9.2351 -9.2351 -9.2285 -9.2282 -6.0670 -6.0670 -1.1699 -1.1699 4.5305 4.5305 4.7042 4.7049 5.2700 5.2700 7.5024 7.5024 8.9794 8.9794 9.7786 9.7870 13.4965 13.4965 k = 0.3171 0.1690 0.1162 ( 2281 PWs) bands (ev): -11.8042 -11.8041 -11.7989 -11.7989 -9.2557 -9.2557 -9.2355 -9.2355 -9.2288 -9.2284 -6.0881 -6.0881 -1.1199 -1.1199 4.5204 4.5204 4.6990 4.6998 5.2406 5.2406 7.5510 7.5510 9.0359 9.0359 9.8300 9.8389 13.4527 13.4527 k = 0.3049 0.1625 0.1117 ( 2275 PWs) bands (ev): -11.8042 -11.8041 -11.7991 -11.7991 -9.2554 -9.2554 -9.2358 -9.2358 -9.2290 -9.2287 -6.1097 -6.1097 -1.0681 -1.0681 4.5100 4.5100 4.6937 4.6946 5.2100 5.2100 7.6018 7.6018 9.0953 9.0953 9.8841 9.8936 13.4124 13.4124 k = 0.2927 0.1560 0.1073 ( 2275 PWs) bands (ev): -11.8042 -11.8040 -11.7993 -11.7993 -9.2550 -9.2550 -9.2361 -9.2361 -9.2293 -9.2289 -6.1315 -6.1315 -1.0148 -1.0148 4.4994 4.4994 4.6884 4.6893 5.1784 5.1784 7.6547 7.6547 9.1575 9.1575 9.9407 9.9508 13.3760 13.3760 k = 0.2805 0.1495 0.1028 ( 2272 PWs) bands (ev): -11.8042 -11.8040 -11.7995 -11.7995 -9.2547 -9.2547 -9.2365 -9.2365 -9.2296 -9.2292 -6.1534 -6.1534 -0.9603 -0.9603 4.4887 4.4887 4.6831 4.6839 5.1459 5.1459 7.7093 7.7093 9.2223 9.2223 9.9996 10.0104 13.3437 13.3437 k = 0.2683 0.1430 0.0983 ( 2272 PWs) bands (ev): -11.8042 -11.8040 -11.7997 -11.7997 -9.2544 -9.2544 -9.2368 -9.2368 -9.2299 -9.2295 -6.1754 -6.1754 -0.9048 -0.9048 4.4778 4.4778 4.6777 4.6786 5.1126 5.1126 7.7654 7.7654 9.2894 9.2894 10.0608 10.0721 13.3160 13.3160 k = 0.2561 0.1365 0.0938 ( 2266 PWs) bands (ev): -11.8042 -11.8040 -11.7999 -11.7999 -9.2540 -9.2540 -9.2372 -9.2372 -9.2301 -9.2298 -6.1971 -6.1971 -0.8487 -0.8487 4.4669 4.4669 4.6724 4.6733 5.0788 5.0788 7.8229 7.8229 9.3587 9.3587 10.1238 10.1357 13.2929 13.2929 k = 0.2439 0.1300 0.0894 ( 2266 PWs) bands (ev): -11.8041 -11.8040 -11.8001 -11.8001 -9.2537 -9.2537 -9.2375 -9.2375 -9.2304 -9.2301 -6.2187 -6.2187 -0.7922 -0.7922 4.4559 4.4559 4.6671 4.6680 5.0445 5.0445 7.8815 7.8815 9.4300 9.4300 10.1885 10.2010 13.2747 13.2747 k = 0.2317 0.1235 0.0849 ( 2266 PWs) bands (ev): -11.8041 -11.8039 -11.8003 -11.8003 -9.2533 -9.2533 -9.2379 -9.2379 -9.2307 -9.2303 -6.2398 -6.2398 -0.7356 -0.7356 4.4449 4.4449 4.6620 4.6629 5.0101 5.0101 7.9408 7.9408 9.5029 9.5029 10.2546 10.2677 13.2614 13.2614 k = 0.2195 0.1170 0.0804 ( 2272 PWs) bands (ev): -11.8041 -11.8039 -11.8005 -11.8005 -9.2530 -9.2530 -9.2382 -9.2382 -9.2310 -9.2306 -6.2605 -6.2605 -0.6792 -0.6792 4.4339 4.4339 4.6569 4.6578 4.9757 4.9757 8.0007 8.0007 9.5771 9.5771 10.3219 10.3354 13.2533 13.2533 k = 0.2073 0.1105 0.0760 ( 2281 PWs) bands (ev): -11.8041 -11.8039 -11.8008 -11.8008 -9.2527 -9.2527 -9.2386 -9.2386 -9.2312 -9.2309 -6.2806 -6.2806 -0.6233 -0.6233 4.4230 4.4230 4.6520 4.6529 4.9415 4.9415 8.0607 8.0607 9.6525 9.6525 10.3900 10.4040 13.2503 13.2503 k = 0.1951 0.1040 0.0715 ( 2275 PWs) bands (ev): -11.8040 -11.8039 -11.8010 -11.8010 -9.2523 -9.2523 -9.2389 -9.2389 -9.2315 -9.2312 -6.3000 -6.3000 -0.5683 -0.5683 4.4121 4.4121 4.6473 4.6482 4.9077 4.9077 8.1207 8.1207 9.7286 9.7286 10.4585 10.4729 13.2526 13.2526 k = 0.1829 0.0975 0.0670 ( 2275 PWs) bands (ev): -11.8040 -11.8039 -11.8012 -11.8012 -9.2520 -9.2520 -9.2392 -9.2392 -9.2318 -9.2314 -6.3186 -6.3186 -0.5145 -0.5145 4.4012 4.4012 4.6428 4.6436 4.8747 4.8747 8.1801 8.1801 9.8050 9.8050 10.5271 10.5419 13.2602 13.2602 k = 0.1707 0.0910 0.0626 ( 2275 PWs) bands (ev): -11.8040 -11.8038 -11.8013 -11.8013 -9.2517 -9.2517 -9.2395 -9.2395 -9.2320 -9.2317 -6.3364 -6.3364 -0.4621 -0.4621 4.3905 4.3905 4.6385 4.6393 4.8426 4.8426 8.2387 8.2387 9.8813 9.8813 10.5954 10.6104 13.2730 13.2730 k = 0.1585 0.0845 0.0581 ( 2275 PWs) bands (ev): -11.8040 -11.8038 -11.8015 -11.8015 -9.2514 -9.2514 -9.2398 -9.2398 -9.2322 -9.2319 -6.3532 -6.3532 -0.4114 -0.4114 4.3798 4.3798 4.6344 4.6351 4.8117 4.8117 8.2960 8.2960 9.9571 9.9571 10.6629 10.6781 13.2911 13.2911 k = 0.1463 0.0780 0.0536 ( 2269 PWs) bands (ev): -11.8040 -11.8038 -11.8017 -11.8017 -9.2511 -9.2511 -9.2401 -9.2401 -9.2325 -9.2322 -6.3691 -6.3691 -0.3629 -0.3629 4.3692 4.3692 4.6305 4.6313 4.7822 4.7822 8.3517 8.3517 10.0317 10.0317 10.7291 10.7444 13.3142 13.3142 k = 0.1341 0.0715 0.0492 ( 2275 PWs) bands (ev): -11.8039 -11.8038 -11.8019 -11.8019 -9.2509 -9.2509 -9.2404 -9.2404 -9.2327 -9.2324 -6.3840 -6.3840 -0.3168 -0.3168 4.3589 4.3589 4.6270 4.6277 4.7545 4.7545 8.4052 8.4052 10.1048 10.1048 10.7936 10.8087 13.3424 13.3424 k = 0.1220 0.0650 0.0447 ( 2278 PWs) bands (ev): -11.8039 -11.8038 -11.8020 -11.8020 -9.2506 -9.2506 -9.2407 -9.2407 -9.2329 -9.2326 -6.3977 -6.3977 -0.2734 -0.2734 4.3487 4.3487 4.6237 4.6243 4.7286 4.7286 8.4562 8.4562 10.1755 10.1755 10.8556 10.8705 13.3755 13.3755 k = 0.1098 0.0585 0.0402 ( 2278 PWs) bands (ev): -11.8039 -11.8038 -11.8022 -11.8022 -9.2504 -9.2504 -9.2409 -9.2409 -9.2330 -9.2328 -6.4102 -6.4102 -0.2330 -0.2330 4.3388 4.3388 4.6207 4.6212 4.7048 4.7048 8.5042 8.5042 10.2431 10.2431 10.9147 10.9292 13.4130 13.4130 k = 0.0976 0.0520 0.0358 ( 2284 PWs) bands (ev): -11.8039 -11.8038 -11.8023 -11.8023 -9.2502 -9.2502 -9.2411 -9.2411 -9.2332 -9.2330 -6.4216 -6.4216 -0.1959 -0.1959 4.3294 4.3294 4.6179 4.6185 4.6834 4.6834 8.5487 8.5487 10.3070 10.3070 10.9702 10.9840 13.4546 13.4546 k = 0.0854 0.0455 0.0313 ( 2284 PWs) bands (ev): -11.8039 -11.8038 -11.8024 -11.8024 -9.2500 -9.2500 -9.2413 -9.2413 -9.2333 -9.2332 -6.4317 -6.4317 -0.1625 -0.1625 4.3204 4.3204 4.6155 4.6160 4.6643 4.6643 8.5893 8.5893 10.3663 10.3663 11.0215 11.0343 13.4995 13.4995 k = 0.0732 0.0390 0.0268 ( 2284 PWs) bands (ev): -11.8038 -11.8038 -11.8025 -11.8025 -9.2499 -9.2499 -9.2415 -9.2415 -9.2335 -9.2333 -6.4405 -6.4405 -0.1329 -0.1329 4.3122 4.3122 4.6134 4.6138 4.6477 4.6477 8.6255 8.6255 10.4200 10.4200 11.0678 11.0794 13.5464 13.5464 k = 0.0610 0.0325 0.0223 ( 2284 PWs) bands (ev): -11.8038 -11.8038 -11.8026 -11.8026 -9.2497 -9.2497 -9.2416 -9.2416 -9.2336 -9.2334 -6.4481 -6.4481 -0.1074 -0.1074 4.3048 4.3048 4.6117 4.6120 4.6336 4.6336 8.6569 8.6569 10.4675 10.4675 11.1085 11.1188 13.5930 13.5930 k = 0.0488 0.0260 0.0179 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8027 -11.8027 -9.2496 -9.2496 -9.2418 -9.2418 -9.2337 -9.2335 -6.4543 -6.4543 -0.0862 -0.0862 4.2984 4.2984 4.6102 4.6105 4.6221 4.6221 8.6832 8.6832 10.5077 10.5077 11.1431 11.1516 13.6351 13.6351 k = 0.0366 0.0195 0.0134 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8027 -11.8027 -9.2495 -9.2495 -9.2419 -9.2419 -9.2337 -9.2336 -6.4591 -6.4591 -0.0696 -0.0696 4.2933 4.2933 4.6091 4.6093 4.6132 4.6132 8.7040 8.7040 10.5399 10.5399 11.1709 11.1775 13.6672 13.6672 k = 0.0244 0.0130 0.0089 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8028 -11.8028 -9.2495 -9.2495 -9.2419 -9.2419 -9.2338 -9.2337 -6.4626 -6.4626 -0.0576 -0.0576 4.2895 4.2895 4.6069 4.6069 4.6083 4.6084 8.7191 8.7191 10.5635 10.5635 11.1915 11.1960 13.6860 13.6860 k = 0.0122 0.0065 0.0045 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8028 -11.8028 -9.2494 -9.2494 -9.2420 -9.2420 -9.2338 -9.2337 -6.4646 -6.4646 -0.0503 -0.0503 4.2871 4.2871 4.6031 4.6031 4.6078 4.6079 8.7282 8.7282 10.5779 10.5779 11.2045 11.2068 13.6944 13.6944 k = 0.0000 0.0000 0.0000 ( 2271 PWs) bands (ev): -11.8038 -11.8038 -11.8028 -11.8028 -9.2494 -9.2494 -9.2420 -9.2420 -9.2338 -9.2338 -6.4653 -6.4653 -0.0479 -0.0479 4.2864 4.2864 4.6018 4.6018 4.6077 4.6077 8.7313 8.7313 10.5827 10.5827 11.2096 11.2096 13.6967 13.6967 k = 0.0000 0.0000 0.0000 ( 2271 PWs) bands (ev): -11.8038 -11.8038 -11.8028 -11.8028 -9.2494 -9.2494 -9.2420 -9.2420 -9.2338 -9.2338 -6.4653 -6.4653 -0.0479 -0.0479 4.2864 4.2864 4.6018 4.6018 4.6077 4.6077 8.7313 8.7313 10.5827 10.5827 11.2096 11.2096 13.6967 13.6967 k = 0.0068-0.0046-0.0119 ( 2283 PWs) bands (ev): -11.8038 -11.8038 -11.8029 -11.8027 -9.2498 -9.2491 -9.2420 -9.2419 -9.2338 -9.2338 -6.4646 -6.4642 -0.0503 -0.0499 4.2817 4.2914 4.5886 4.6002 4.6118 4.6197 8.7126 8.7469 10.5428 10.6155 11.2044 11.2048 13.6778 13.7030 k = 0.0136-0.0092-0.0239 ( 2283 PWs) bands (ev): -11.8039 -11.8038 -11.8030 -11.8025 -9.2502 -9.2488 -9.2420 -9.2418 -9.2338 -9.2338 -6.4620 -6.4613 -0.0569 -0.0561 4.2775 4.2965 4.5757 4.5945 4.6167 4.6371 8.6910 8.7594 10.4952 10.6418 11.1881 11.1912 13.6397 13.6910 k = 0.0205-0.0137-0.0358 ( 2281 PWs) bands (ev): -11.8040 -11.8038 -11.8029 -11.8023 -9.2506 -9.2485 -9.2419 -9.2416 -9.2339 -9.2339 -6.4577 -6.4566 -0.0678 -0.0667 4.2738 4.3016 4.5640 4.5887 4.6217 4.6563 8.6664 8.7688 10.4397 10.6621 11.1606 11.1706 13.5788 13.6458 k = 0.0273-0.0183-0.0478 ( 2281 PWs) bands (ev): -11.8041 -11.8038 -11.8029 -11.8021 -9.2510 -9.2482 -9.2418 -9.2414 -9.2340 -9.2340 -6.4515 -6.4500 -0.0829 -0.0814 4.2705 4.3061 4.5533 4.5831 4.6268 4.6772 8.6388 8.7746 10.3761 10.6769 11.1222 11.1448 13.5025 13.5760 k = 0.0341-0.0229-0.0597 ( 2279 PWs) bands (ev): -11.8043 -11.8038 -11.8028 -11.8019 -9.2515 -9.2479 -9.2417 -9.2411 -9.2341 -9.2341 -6.4435 -6.4417 -0.1020 -0.1002 4.2675 4.3096 4.5434 4.5781 4.6324 4.6997 8.6082 8.7769 10.3049 10.6863 11.0738 11.1153 13.4185 13.4933 k = 0.0409-0.0275-0.0717 ( 2279 PWs) bands (ev): -11.8045 -11.8038 -11.8027 -11.8017 -9.2521 -9.2477 -9.2415 -9.2408 -9.2343 -9.2342 -6.4338 -6.4315 -0.1250 -0.1231 4.2645 4.3115 4.5341 4.5738 4.6391 4.7238 8.5747 8.7752 10.2269 10.6906 11.0166 11.0831 13.3318 13.4041 k = 0.0477-0.0321-0.0836 ( 2277 PWs) bands (ev): -11.8047 -11.8038 -11.8025 -11.8014 -9.2527 -9.2474 -9.2414 -9.2404 -9.2344 -9.2342 -6.4223 -6.4197 -0.1517 -0.1497 4.2614 4.3111 4.5254 4.5706 4.6473 4.7495 8.5381 8.7692 10.1432 10.6895 10.9519 11.0489 13.2454 13.3130 k = 0.0545-0.0366-0.0956 ( 2277 PWs) bands (ev): -11.8049 -11.8037 -11.8024 -11.8012 -9.2534 -9.2472 -9.2412 -9.2400 -9.2346 -9.2342 -6.4090 -6.4060 -0.1820 -0.1799 4.2578 4.3078 4.5175 4.5683 4.6578 4.7766 8.4986 8.7584 10.0552 10.6829 10.8814 11.0132 13.1614 13.2234 k = 0.0614-0.0412-0.1075 ( 2283 PWs) bands (ev): -11.8051 -11.8037 -11.8023 -11.8010 -9.2541 -9.2470 -9.2411 -9.2396 -9.2348 -9.2342 -6.3941 -6.3907 -0.2156 -0.2136 4.2533 4.3010 4.5107 4.5668 4.6709 4.8052 8.4562 8.7425 9.9645 10.6694 10.8074 10.9760 13.0814 13.1378 k = 0.0682-0.0458-0.1195 ( 2283 PWs) bands (ev): -11.8053 -11.8036 -11.8021 -11.8007 -9.2548 -9.2468 -9.2410 -9.2392 -9.2349 -9.2341 -6.3775 -6.3737 -0.2525 -0.2504 4.2474 4.2903 4.5051 4.5660 4.6872 4.8352 8.4112 8.7209 9.8727 10.6449 10.7353 10.9375 13.0066 13.0580 k = 0.0750-0.0504-0.1314 ( 2283 PWs) bands (ev): -11.8055 -11.8035 -11.8020 -11.8005 -9.2557 -9.2467 -9.2409 -9.2388 -9.2351 -9.2339 -6.3593 -6.3551 -0.2922 -0.2902 4.2396 4.2758 4.5011 4.5656 4.7067 4.8663 8.3635 8.6932 9.7813 10.5966 10.6789 10.8977 12.9377 12.9855 k = 0.0818-0.0550-0.1434 ( 2285 PWs) bands (ev): -11.8057 -11.8034 -11.8019 -11.8002 -9.2566 -9.2466 -9.2408 -9.2383 -9.2352 -9.2336 -6.3395 -6.3349 -0.3347 -0.3327 4.2293 4.2576 4.4987 4.5656 4.7295 4.8986 8.3136 8.6590 9.6917 10.5216 10.6421 10.8568 12.8754 12.9212 k = 0.0886-0.0595-0.1553 ( 2285 PWs) bands (ev): -11.8059 -11.8032 -11.8017 -11.7999 -9.2575 -9.2467 -9.2408 -9.2378 -9.2353 -9.2332 -6.3181 -6.3131 -0.3797 -0.3775 4.2155 4.2366 4.4981 4.5659 4.7554 4.9318 8.2616 8.6181 9.6051 10.4351 10.6109 10.8148 12.8201 12.8658 k = 0.0955-0.0641-0.1672 ( 2283 PWs) bands (ev): -11.8061 -11.8031 -11.8016 -11.7997 -9.2585 -9.2468 -9.2407 -9.2373 -9.2354 -9.2327 -6.2952 -6.2899 -0.4269 -0.4244 4.1960 4.2148 4.4990 4.5665 4.7841 4.9658 8.2078 8.5704 9.5225 10.3442 10.5796 10.7720 12.7724 12.8198 k = 0.1023-0.0687-0.1792 ( 2281 PWs) bands (ev): -11.8063 -11.8029 -11.8014 -11.7994 -9.2595 -9.2471 -9.2406 -9.2369 -9.2354 -9.2322 -6.2710 -6.2652 -0.4760 -0.4732 4.1697 4.1936 4.5014 4.5672 4.8154 5.0005 8.1527 8.5163 9.4444 10.2511 10.5470 10.7287 12.7325 12.7832 k = 0.1091-0.0733-0.1911 ( 2279 PWs) bands (ev): -11.8065 -11.8028 -11.8012 -11.7991 -9.2606 -9.2475 -9.2405 -9.2366 -9.2352 -9.2316 -6.2453 -6.2392 -0.5269 -0.5236 4.1382 4.1716 4.5049 4.5681 4.8489 5.0356 8.0965 8.4563 9.3714 10.1570 10.5134 10.6852 12.7006 12.7559 k = 0.1159-0.0779-0.2031 ( 2279 PWs) bands (ev): -11.8067 -11.8027 -11.8011 -11.7989 -9.2617 -9.2480 -9.2403 -9.2365 -9.2347 -9.2309 -6.2183 -6.2119 -0.5791 -0.5753 4.1029 4.1473 4.5094 4.5689 4.8842 5.0709 8.0396 8.3913 9.3033 10.0627 10.4792 10.6419 12.6770 12.7378 k = 0.1227-0.0824-0.2150 ( 2279 PWs) bands (ev): -11.8069 -11.8025 -11.8010 -11.7986 -9.2628 -9.2485 -9.2401 -9.2365 -9.2341 -9.2303 -6.1902 -6.1833 -0.6324 -0.6280 4.0646 4.1204 4.5145 4.5696 4.9212 5.1060 7.9826 8.3224 9.2401 9.9689 10.4451 10.5992 12.6615 12.7285 k = 0.1295-0.0870-0.2270 ( 2279 PWs) bands (ev): -11.8071 -11.8024 -11.8008 -11.7983 -9.2640 -9.2492 -9.2399 -9.2365 -9.2334 -9.2296 -6.1608 -6.1536 -0.6866 -0.6816 4.0237 4.0909 4.5200 4.5699 4.9593 5.1408 7.9257 8.2508 9.1816 9.8762 10.4117 10.5575 12.6540 12.7277 k = 0.1364-0.0916-0.2389 ( 2281 PWs) bands (ev): -11.8073 -11.8022 -11.8007 -11.7980 -9.2652 -9.2499 -9.2397 -9.2365 -9.2327 -9.2289 -6.1304 -6.1229 -0.7413 -0.7357 3.9805 4.0587 4.5256 4.5697 4.9983 5.1749 7.8695 8.1780 9.1274 9.7852 10.3796 10.5172 12.6545 12.7350 k = 0.1432-0.0962-0.2509 ( 2281 PWs) bands (ev): -11.8075 -11.8021 -11.8006 -11.7976 -9.2664 -9.2507 -9.2395 -9.2366 -9.2319 -9.2282 -6.0990 -6.0912 -0.7963 -0.7901 3.9350 4.0239 4.5308 4.5688 5.0378 5.2078 7.8144 8.1052 9.0776 9.6965 10.3492 10.4787 12.6626 12.7501 k = 0.1500-0.1008-0.2628 ( 2283 PWs) bands (ev): -11.8077 -11.8020 -11.8005 -11.7973 -9.2676 -9.2514 -9.2393 -9.2366 -9.2311 -9.2275 -6.0667 -6.0587 -0.8512 -0.8445 3.8876 3.9868 4.5355 4.5671 5.0773 5.2391 7.7610 8.0336 9.0318 9.6107 10.3209 10.4424 12.6781 12.7725 k = 0.1568-0.1053-0.2748 ( 2287 PWs) bands (ev): -11.8079 -11.8018 -11.8004 -11.7969 -9.2688 -9.2523 -9.2392 -9.2365 -9.2303 -9.2268 -6.0337 -6.0255 -0.9058 -0.8987 3.8383 3.9474 4.5391 4.5643 5.1164 5.2684 7.7096 7.9645 8.9903 9.5284 10.2951 10.4086 12.7006 12.8019 k = 0.1636-0.1099-0.2867 ( 2291 PWs) bands (ev): -11.8081 -11.8017 -11.8004 -11.7966 -9.2700 -9.2531 -9.2392 -9.2364 -9.2296 -9.2261 -5.9999 -5.9916 -0.9600 -0.9524 3.7875 3.9060 4.5411 4.5608 5.1546 5.2951 7.6609 7.8990 8.9530 9.4500 10.2721 10.3776 12.7299 12.8378 k = 0.1705-0.1145-0.2986 ( 2299 PWs) bands (ev): -11.8082 -11.8016 -11.8004 -11.7962 -9.2712 -9.2540 -9.2392 -9.2363 -9.2288 -9.2254 -5.9657 -5.9572 -1.0133 -1.0054 3.7352 3.8626 4.5406 4.5569 5.1913 5.3187 7.6154 7.8380 8.9203 9.3761 10.2520 10.3496 12.7657 12.8799 k = 0.1773-0.1191-0.3106 ( 2297 PWs) bands (ev): -11.8084 -11.8015 -11.8004 -11.7958 -9.2723 -9.2548 -9.2393 -9.2360 -9.2281 -9.2246 -5.9310 -5.9224 -1.0655 -1.0574 3.6816 3.8175 4.5364 4.5535 5.2260 5.3386 7.5739 7.7825 8.8923 9.3072 10.2351 10.3249 12.8076 12.9279 k = 0.1841-0.1237-0.3225 ( 2297 PWs) bands (ev): -11.8086 -11.8014 -11.8004 -11.7954 -9.2735 -9.2557 -9.2394 -9.2358 -9.2274 -9.2239 -5.8960 -5.8873 -1.1164 -1.1082 3.6269 3.7709 4.5283 4.5502 5.2580 5.3543 7.5370 7.7332 8.8695 9.2438 10.2213 10.3035 12.8553 12.9814 k = 0.1909-0.1282-0.3345 ( 2293 PWs) bands (ev): -11.8087 -11.8013 -11.8005 -11.7950 -9.2746 -9.2566 -9.2396 -9.2355 -9.2267 -9.2232 -5.8608 -5.8522 -1.1658 -1.1575 3.5712 3.7229 4.5171 4.5461 5.2864 5.3652 7.5055 7.6907 8.8521 9.1862 10.2108 10.2856 12.9085 13.0401 k = 0.1977-0.1328-0.3464 ( 2291 PWs) bands (ev): -11.8088 -11.8012 -11.8005 -11.7946 -9.2757 -9.2574 -9.2398 -9.2351 -9.2261 -9.2225 -5.8257 -5.8171 -1.2134 -1.2051 3.5149 3.6736 4.5033 4.5405 5.3104 5.3711 7.4802 7.6555 8.8404 9.1348 10.2035 10.2712 12.9669 13.1038 k = 0.2046-0.1374-0.3584 ( 2285 PWs) bands (ev): -11.8090 -11.8012 -11.8006 -11.7942 -9.2768 -9.2583 -9.2400 -9.2348 -9.2255 -9.2219 -5.7907 -5.7822 -1.2589 -1.2508 3.4579 3.6234 4.4870 4.5329 5.3287 5.3723 7.4619 7.6282 8.8347 9.0898 10.1995 10.2604 13.0303 13.1721 k = 0.2114-0.1420-0.3703 ( 2287 PWs) bands (ev): -11.8091 -11.8012 -11.8006 -11.7938 -9.2779 -9.2592 -9.2402 -9.2344 -9.2250 -9.2213 -5.7560 -5.7476 -1.3023 -1.2944 3.4006 3.5723 4.4683 4.5231 5.3383 5.3706 7.4513 7.6088 8.8353 9.0517 10.1988 10.2532 13.0983 13.2449 k = 0.2182-0.1466-0.3823 ( 2293 PWs) bands (ev): -11.8092 -11.8013 -11.8005 -11.7934 -9.2789 -9.2601 -9.2404 -9.2340 -9.2245 -9.2207 -5.7217 -5.7135 -1.3432 -1.3356 3.3431 3.5206 4.4473 4.5111 5.3348 5.3701 7.4488 7.5976 8.8424 9.0204 10.2012 10.2494 13.1708 13.3219 k = 0.2250-0.1511-0.3942 ( 2293 PWs) bands (ev): -11.8093 -11.8015 -11.8005 -11.7930 -9.2799 -9.2611 -9.2407 -9.2336 -9.2240 -9.2201 -5.6880 -5.6800 -1.3815 -1.3742 3.2856 3.4684 4.4240 4.4968 5.3188 5.3696 7.4549 7.5945 8.8560 8.9960 10.2068 10.2492 13.2473 13.4028 k = 0.2318-0.1557-0.4062 ( 2297 PWs) bands (ev): -11.8094 -11.8017 -11.8004 -11.7927 -9.2809 -9.2620 -9.2409 -9.2331 -9.2236 -9.2197 -5.6552 -5.6474 -1.4169 -1.4102 3.2283 3.4159 4.3985 4.4802 5.2943 5.3652 7.4697 7.5995 8.8764 8.9787 10.2154 10.2524 13.3277 13.4876 k = 0.2386-0.1603-0.4181 ( 2291 PWs) bands (ev): -11.8094 -11.8019 -11.8003 -11.7923 -9.2818 -9.2630 -9.2411 -9.2327 -9.2232 -9.2192 -5.6232 -5.6157 -1.4493 -1.4432 3.1713 3.3634 4.3709 4.4614 5.2631 5.3553 7.4931 7.6124 8.9035 8.9682 10.2270 10.2589 13.4116 13.5759 k = 0.2455-0.1649-0.4301 ( 2289 PWs) bands (ev): -11.8095 -11.8021 -11.8002 -11.7920 -9.2828 -9.2639 -9.2413 -9.2322 -9.2227 -9.2188 -5.5924 -5.5850 -1.4787 -1.4731 3.1148 3.3110 4.3413 4.4404 5.2261 5.3394 7.5248 7.6329 8.9372 8.9646 10.2413 10.2687 13.4987 13.6676 k = 0.2523-0.1695-0.4420 ( 2283 PWs) bands (ev): -11.8095 -11.8024 -11.8001 -11.7917 -9.2836 -9.2649 -9.2415 -9.2318 -9.2224 -9.2185 -5.5628 -5.5556 -1.5047 -1.4997 3.0590 3.2589 4.3100 4.4174 5.1842 5.3178 7.5642 7.6609 8.9669 8.9780 10.2582 10.2817 13.5886 13.7624 k = 0.2591-0.1740-0.4539 ( 2283 PWs) bands (ev): -11.8096 -11.8026 -11.8000 -11.7914 -9.2845 -9.2660 -9.2416 -9.2313 -9.2220 -9.2183 -5.5346 -5.5276 -1.5273 -1.5230 3.0041 3.2072 4.2771 4.3925 5.1380 5.2907 7.6106 7.6960 8.9762 9.0246 10.2775 10.2979 13.6807 13.8602 k = 0.2659-0.1786-0.4659 ( 2291 PWs) bands (ev): -11.8096 -11.8029 -11.7999 -11.7911 -9.2853 -9.2670 -9.2417 -9.2308 -9.2216 -9.2181 -5.5080 -5.5010 -1.5465 -1.5429 2.9501 3.1561 4.2427 4.3658 5.0880 5.2585 7.6629 7.7384 8.9911 9.0777 10.2989 10.3173 13.7741 13.9604 k = 0.2727-0.1832-0.4778 ( 2293 PWs) bands (ev): -11.8096 -11.8032 -11.7998 -11.7909 -9.2861 -9.2681 -9.2418 -9.2303 -9.2213 -9.2179 -5.4830 -5.4760 -1.5622 -1.5591 2.8974 3.1059 4.2071 4.3375 5.0351 5.2218 7.7197 7.7883 9.0114 9.1368 10.3222 10.3399 13.8672 14.0627 k = 0.2796-0.1878-0.4898 ( 2289 PWs) bands (ev): -11.8096 -11.8035 -11.7997 -11.7907 -9.2869 -9.2692 -9.2419 -9.2299 -9.2210 -9.2178 -5.4598 -5.4526 -1.5744 -1.5717 2.8459 3.0566 4.1705 4.3080 4.9796 5.1810 7.7793 7.8464 9.0368 9.2018 10.3471 10.3657 13.9561 14.1658 k = 0.2864-0.1924-0.5017 ( 2291 PWs) bands (ev): -11.8096 -11.8038 -11.7996 -11.7905 -9.2876 -9.2703 -9.2419 -9.2294 -9.2207 -9.2176 -5.4383 -5.4310 -1.5831 -1.5805 2.7959 3.0084 4.1330 4.2772 4.9221 5.1368 7.8403 7.9130 9.0666 9.2722 10.3735 10.3943 14.0313 14.2670 k = 0.2932-0.1969-0.5137 ( 2289 PWs) bands (ev): -11.8096 -11.8041 -11.7995 -11.7904 -9.2884 -9.2714 -9.2419 -9.2290 -9.2205 -9.2175 -5.4188 -5.4112 -1.5883 -1.5856 2.7475 2.9615 4.0950 4.2456 4.8632 5.0897 7.9022 7.9873 9.1003 9.3478 10.4015 10.4256 14.0669 14.3558 k = 0.3000-0.2015-0.5256 ( 2291 PWs) bands (ev): -11.8096 -11.8044 -11.7994 -11.7903 -9.2891 -9.2726 -9.2419 -9.2286 -9.2202 -9.2174 -5.4012 -5.3933 -1.5902 -1.5871 2.7008 2.9160 4.0565 4.2132 4.8032 5.0402 7.9652 8.0683 9.1374 9.4283 10.4311 10.4593 14.0261 14.3722 k = 0.3068-0.2061-0.5376 ( 2297 PWs) bands (ev): -11.8096 -11.8047 -11.7993 -11.7902 -9.2898 -9.2738 -9.2419 -9.2282 -9.2201 -9.2172 -5.3855 -5.3773 -1.5886 -1.5851 2.6560 2.8720 4.0178 4.1803 4.7425 4.9888 8.0297 8.1547 9.1771 9.5133 10.4620 10.4951 13.9194 14.2211 k = 0.3136-0.2107-0.5495 ( 2297 PWs) bands (ev): -11.8095 -11.8050 -11.7992 -11.7902 -9.2905 -9.2749 -9.2418 -9.2280 -9.2199 -9.2169 -5.3717 -5.3631 -1.5837 -1.5797 2.6131 2.8296 3.9791 4.1471 4.6815 4.9359 8.0955 8.2455 9.2189 9.6025 10.4943 10.5328 13.7835 14.0444 k = 0.3205-0.2153-0.5615 ( 2297 PWs) bands (ev): -11.8095 -11.8053 -11.7991 -11.7902 -9.2912 -9.2761 -9.2418 -9.2278 -9.2197 -9.2166 -5.3597 -5.3508 -1.5756 -1.5711 2.5724 2.7891 3.9405 4.1138 4.6204 4.8819 8.1624 8.3402 9.2619 9.6953 10.5277 10.5724 13.6376 13.8666 k = 0.3273-0.2198-0.5734 ( 2297 PWs) bands (ev): -11.8094 -11.8056 -11.7990 -11.7902 -9.2919 -9.2772 -9.2418 -9.2278 -9.2196 -9.2162 -5.3496 -5.3403 -1.5645 -1.5596 2.5338 2.7504 3.9022 4.0806 4.5595 4.8272 8.2302 8.4380 9.3055 9.7915 10.5620 10.6137 13.4899 13.6915 k = 0.3341-0.2244-0.5854 ( 2297 PWs) bands (ev): -11.8094 -11.8058 -11.7989 -11.7903 -9.2926 -9.2783 -9.2417 -9.2278 -9.2193 -9.2157 -5.3412 -5.3316 -1.5506 -1.5452 2.4976 2.7137 3.8644 4.0477 4.4990 4.7720 8.2985 8.5385 9.3488 9.8906 10.5970 10.6565 13.3446 13.5211 k = 0.3409-0.2290-0.5973 ( 2293 PWs) bands (ev): -11.8094 -11.8061 -11.7988 -11.7904 -9.2933 -9.2794 -9.2417 -9.2281 -9.2189 -9.2152 -5.3344 -5.3246 -1.5340 -1.5284 2.4638 2.6790 3.8273 4.0152 4.4392 4.7167 8.3669 8.6412 9.3911 9.9921 10.6325 10.7009 13.2040 13.3566 k = 0.3477-0.2336-0.6092 ( 2293 PWs) bands (ev): -11.8093 -11.8063 -11.7988 -11.7905 -9.2940 -9.2805 -9.2416 -9.2284 -9.2185 -9.2147 -5.3291 -5.3191 -1.5152 -1.5092 2.4324 2.6464 3.7910 3.9833 4.3802 4.6615 8.4349 8.7456 9.4315 10.0954 10.6681 10.7465 13.0698 13.1995 k = 0.3546-0.2382-0.6212 ( 2285 PWs) bands (ev): -11.8093 -11.8065 -11.7987 -11.7907 -9.2947 -9.2816 -9.2416 -9.2289 -9.2180 -9.2141 -5.3253 -5.3152 -1.4943 -1.4881 2.4036 2.6160 3.7555 3.9523 4.3223 4.6067 8.5020 8.8511 9.4693 10.1999 10.7036 10.7934 12.9428 13.0515 k = 0.3614-0.2427-0.6331 ( 2283 PWs) bands (ev): -11.8093 -11.8066 -11.7986 -11.7908 -9.2954 -9.2826 -9.2416 -9.2295 -9.2174 -9.2135 -5.3228 -5.3126 -1.4716 -1.4653 2.3774 2.5878 3.7212 3.9221 4.2655 4.5523 8.5677 8.9571 9.5038 10.3049 10.7386 10.8415 12.8229 12.9150 k = 0.3682-0.2473-0.6451 ( 2279 PWs) bands (ev): -11.8092 -11.8067 -11.7986 -11.7911 -9.2960 -9.2836 -9.2416 -9.2301 -9.2168 -9.2129 -5.3214 -5.3112 -1.4475 -1.4410 2.3538 2.5617 3.6881 3.8929 4.2100 4.4986 8.6315 9.0627 9.5347 10.4094 10.7729 10.8909 12.7091 12.7935 k = 0.6318 0.0191-0.4619 ( 2279 PWs) bands (ev): -11.8092 -11.8067 -11.7986 -11.7911 -9.2960 -9.2836 -9.2416 -9.2301 -9.2168 -9.2129 -5.3214 -5.3112 -1.4475 -1.4410 2.3538 2.5617 3.6881 3.8929 4.2100 4.4986 8.6315 9.0627 9.5347 10.4094 10.7729 10.8909 12.7091 12.7935 k = 0.6252 0.0315-0.4619 ( 2279 PWs) bands (ev): -11.8092 -11.8068 -11.7985 -11.7913 -9.2967 -9.2846 -9.2416 -9.2308 -9.2161 -9.2123 -5.3211 -5.3110 -1.4231 -1.4166 2.3336 2.5386 3.6573 3.8658 4.1578 4.4475 8.6909 9.1632 9.5612 10.5088 10.8049 10.9397 12.6035 12.6934 k = 0.6186 0.0439-0.4619 ( 2277 PWs) bands (ev): -11.8092 -11.8069 -11.7985 -11.7915 -9.2973 -9.2855 -9.2417 -9.2315 -9.2154 -9.2117 -5.3216 -5.3116 -1.3979 -1.3914 2.3160 2.5176 3.6279 3.8398 4.1071 4.3974 8.7475 9.2599 9.5856 10.6051 10.8358 10.9898 12.5034 12.6113 k = 0.6120 0.0562-0.4619 ( 2281 PWs) bands (ev): -11.8093 -11.8070 -11.7984 -11.7918 -9.2978 -9.2864 -9.2417 -9.2323 -9.2147 -9.2111 -5.3228 -5.3130 -1.3722 -1.3658 2.3008 2.4985 3.5999 3.8150 4.0580 4.3482 8.8009 9.3488 9.6112 10.6959 10.8662 11.0415 12.4117 12.5458 k = 0.6054 0.0686-0.4619 ( 2285 PWs) bands (ev): -11.8093 -11.8070 -11.7984 -11.7921 -9.2984 -9.2873 -9.2418 -9.2331 -9.2140 -9.2105 -5.3247 -5.3151 -1.3464 -1.3400 2.2882 2.4812 3.5736 3.7914 4.0108 4.3002 8.8507 9.4216 9.6457 10.7767 10.8982 11.0951 12.3313 12.4955 k = 0.5989 0.0810-0.4619 ( 2279 PWs) bands (ev): -11.8093 -11.8070 -11.7983 -11.7924 -9.2989 -9.2882 -9.2418 -9.2338 -9.2133 -9.2099 -5.3270 -5.3178 -1.3206 -1.3143 2.2780 2.4658 3.5489 3.7690 3.9656 4.2534 8.8965 9.4676 9.6991 10.8389 10.9384 11.1508 12.2643 12.4595 k = 0.5923 0.0933-0.4619 ( 2283 PWs) bands (ev): -11.8093 -11.8070 -11.7983 -11.7927 -9.2993 -9.2891 -9.2419 -9.2346 -9.2125 -9.2093 -5.3297 -5.3208 -1.2952 -1.2890 2.2703 2.4520 3.5261 3.7477 3.9227 4.2079 8.9380 9.4861 9.7723 10.8761 10.9914 11.2083 12.2127 12.4367 k = 0.5857 0.1057-0.4619 ( 2279 PWs) bands (ev): -11.8093 -11.8070 -11.7982 -11.7930 -9.2997 -9.2899 -9.2420 -9.2353 -9.2118 -9.2088 -5.3326 -5.3242 -1.2704 -1.2643 2.2648 2.4398 3.5051 3.7272 3.8826 4.1638 8.9750 9.4857 9.8565 10.8955 11.0495 11.2664 12.1777 12.4258 k = 0.5791 0.1181-0.4619 ( 2277 PWs) bands (ev): -11.8093 -11.8070 -11.7982 -11.7933 -9.3001 -9.2907 -9.2420 -9.2361 -9.2111 -9.2082 -5.3357 -5.3278 -1.2464 -1.2405 2.2616 2.4289 3.4863 3.7073 3.8456 4.1212 9.0074 9.4740 9.9444 10.9047 11.1054 11.3230 12.1603 12.4254 k = 0.5725 0.1304-0.4619 ( 2273 PWs) bands (ev): -11.8092 -11.8071 -11.7981 -11.7936 -9.3004 -9.2915 -9.2421 -9.2368 -9.2104 -9.2078 -5.3389 -5.3315 -1.2235 -1.2178 2.2605 2.4191 3.4695 3.6872 3.8127 4.0802 9.0353 9.4549 10.0322 10.9070 11.1574 11.3755 12.1605 12.4339 k = 0.5659 0.1428-0.4619 ( 2271 PWs) bands (ev): -11.8092 -11.8071 -11.7980 -11.7939 -9.3006 -9.2923 -9.2422 -9.2374 -9.2098 -9.2073 -5.3421 -5.3352 -1.2018 -1.1965 2.2613 2.4103 3.4551 3.6664 3.7845 4.0409 9.0589 9.4312 10.1179 10.9040 11.2056 11.4220 12.1769 12.4493 k = 0.5593 0.1552-0.4619 ( 2267 PWs) bands (ev): -11.8091 -11.8071 -11.7979 -11.7942 -9.3007 -9.2931 -9.2422 -9.2381 -9.2091 -9.2069 -5.3452 -5.3389 -1.1816 -1.1766 2.2639 2.4022 3.4431 3.6443 3.7619 4.0034 9.0786 9.4044 10.2001 10.8967 11.2508 11.4614 12.2074 12.4697 k = 0.5527 0.1675-0.4619 ( 2267 PWs) bands (ev): -11.8091 -11.8072 -11.7979 -11.7946 -9.3008 -9.2939 -9.2423 -9.2387 -9.2085 -9.2065 -5.3481 -5.3424 -1.1631 -1.1585 2.2681 2.3947 3.4335 3.6209 3.7450 3.9677 9.0949 9.3759 10.2780 10.8861 11.2933 11.4938 12.2485 12.4931 k = 0.5461 0.1799-0.4619 ( 2266 PWs) bands (ev): -11.8090 -11.8072 -11.7978 -11.7949 -9.3008 -9.2947 -9.2423 -9.2392 -9.2080 -9.2062 -5.3507 -5.3457 -1.1464 -1.1421 2.2737 2.3874 3.4265 3.5965 3.7336 3.9340 9.1084 9.3470 10.3511 10.8726 11.3337 11.5194 12.2965 12.5176 k = 0.5395 0.1923-0.4619 ( 2262 PWs) bands (ev): -11.8089 -11.8073 -11.7977 -11.7952 -9.3008 -9.2954 -9.2423 -9.2397 -9.2075 -9.2060 -5.3531 -5.3488 -1.1315 -1.1278 2.2804 2.3803 3.4222 3.5720 3.7270 3.9025 9.1198 9.3184 10.4187 10.8568 11.3720 11.5389 12.3478 12.5413 k = 0.5330 0.2046-0.4619 ( 2260 PWs) bands (ev): -11.8088 -11.8074 -11.7975 -11.7954 -9.3006 -9.2961 -9.2423 -9.2402 -9.2071 -9.2058 -5.3551 -5.3515 -1.1187 -1.1155 2.2881 2.3731 3.4206 3.5481 3.7245 3.8731 9.1299 9.2910 10.4809 10.8388 11.4080 11.5527 12.3990 12.5623 k = 0.5264 0.2170-0.4619 ( 2268 PWs) bands (ev): -11.8086 -11.8075 -11.7974 -11.7957 -9.3005 -9.2968 -9.2422 -9.2406 -9.2067 -9.2056 -5.3568 -5.3539 -1.1080 -1.1054 2.2964 2.3656 3.4218 3.5254 3.7258 3.8461 9.1395 9.2654 10.5373 10.8186 11.4414 11.5609 12.4475 12.5791 k = 0.5198 0.2294-0.4619 ( 2266 PWs) bands (ev): -11.8085 -11.8077 -11.7972 -11.7960 -9.3002 -9.2974 -9.2422 -9.2409 -9.2063 -9.2055 -5.3580 -5.3558 -1.0996 -1.0976 2.3052 2.3579 3.4257 3.5044 3.7305 3.8215 9.1492 9.2418 10.5882 10.7960 11.4718 11.5637 12.4911 12.5902 k = 0.5132 0.2417-0.4619 ( 2264 PWs) bands (ev): -11.8084 -11.8078 -11.7971 -11.7962 -9.2999 -9.2980 -9.2421 -9.2412 -9.2060 -9.2055 -5.3588 -5.3573 -1.0934 -1.0921 2.3143 2.3498 3.4324 3.4853 3.7384 3.7994 9.1599 9.2207 10.6338 10.7708 11.4986 11.5610 12.5281 12.5943 k = 0.5066 0.2541-0.4619 ( 2264 PWs) bands (ev): -11.8082 -11.8079 -11.7969 -11.7965 -9.2995 -9.2985 -9.2419 -9.2415 -9.2058 -9.2056 -5.3592 -5.3584 -1.0895 -1.0889 2.3235 2.3413 3.4418 3.4684 3.7493 3.7799 9.1719 9.2021 10.6744 10.7424 11.5214 11.5529 12.5574 12.5906 k = 0.5000 0.2665-0.4619 ( 2266 PWs) bands (ev): -11.8081 -11.8081 -11.7967 -11.7967 -9.2990 -9.2990 -9.2417 -9.2417 -9.2057 -9.2057 -5.3590 -5.3590 -1.0880 -1.0880 2.3325 2.3325 3.4538 3.4538 3.7632 3.7632 9.1859 9.1859 10.7104 10.7104 11.5396 11.5396 12.5783 12.5783 k = 0.5000 0.2665-0.4619 ( 2266 PWs) bands (ev): -11.8081 -11.8081 -11.7967 -11.7967 -9.2990 -9.2990 -9.2417 -9.2417 -9.2057 -9.2057 -5.3590 -5.3590 -1.0880 -1.0880 2.3325 2.3325 3.4538 3.4538 3.7632 3.7632 9.1859 9.1859 10.7104 10.7104 11.5396 11.5396 12.5783 12.5783 k = 0.5078 0.2706-0.4511 ( 2264 PWs) bands (ev): -11.8082 -11.8079 -11.7967 -11.7967 -9.2994 -9.2986 -9.2417 -9.2417 -9.2057 -9.2056 -5.3592 -5.3590 -1.0894 -1.0889 2.3243 2.3406 3.4494 3.4612 3.7641 3.7671 9.1839 9.1854 10.7054 10.7130 11.5362 11.5377 12.5757 12.5766 k = 0.5155 0.2747-0.4403 ( 2262 PWs) bands (ev): -11.8084 -11.8077 -11.7967 -11.7966 -9.2996 -9.2981 -9.2417 -9.2416 -9.2058 -9.2056 -5.3596 -5.3591 -1.0930 -1.0920 2.3162 2.3485 3.4483 3.4714 3.7696 3.7760 9.1793 9.1824 10.6979 10.7129 11.5274 11.5303 12.5689 12.5707 k = 0.5233 0.2789-0.4295 ( 2264 PWs) bands (ev): -11.8085 -11.8076 -11.7967 -11.7966 -9.2998 -9.2976 -9.2417 -9.2415 -9.2060 -9.2057 -5.3601 -5.3594 -1.0988 -1.0973 2.3085 2.3562 3.4505 3.4839 3.7797 3.7898 9.1722 9.1767 10.6879 10.7102 11.5135 11.5175 12.5584 12.5611 k = 0.5310 0.2830-0.4188 ( 2270 PWs) bands (ev): -11.8086 -11.8074 -11.7967 -11.7966 -9.2999 -9.2970 -9.2417 -9.2414 -9.2062 -9.2058 -5.3608 -5.3599 -1.1067 -1.1047 2.3012 2.3637 3.4561 3.4985 3.7942 3.8087 9.1622 9.1682 10.6755 10.7046 11.4947 11.4997 12.5452 12.5487 k = 0.5388 0.2871-0.4080 ( 2273 PWs) bands (ev): -11.8087 -11.8072 -11.7967 -11.7966 -9.2999 -9.2963 -9.2416 -9.2413 -9.2065 -9.2060 -5.3617 -5.3605 -1.1167 -1.1142 2.2948 2.3710 3.4651 3.5147 3.8131 3.8326 9.1492 9.1565 10.6605 10.6960 11.4716 11.4770 12.5302 12.5346 k = 0.5465 0.2913-0.3972 ( 2273 PWs) bands (ev): -11.8088 -11.8070 -11.7967 -11.7965 -9.2999 -9.2955 -9.2415 -9.2411 -9.2068 -9.2062 -5.3628 -5.3614 -1.1285 -1.1257 2.2895 2.3782 3.4771 3.5325 3.8363 3.8614 9.1330 9.1415 10.6430 10.6842 11.4444 11.4499 12.5149 12.5200 k = 0.5543 0.2954-0.3864 ( 2279 PWs) bands (ev): -11.8089 -11.8068 -11.7967 -11.7965 -9.2997 -9.2947 -9.2414 -9.2409 -9.2072 -9.2065 -5.3642 -5.3626 -1.1420 -1.1390 2.2856 2.3857 3.4921 3.5515 3.8638 3.8951 9.1131 9.1228 10.6226 10.6689 11.4138 11.4187 12.5006 12.5063 k = 0.5620 0.2995-0.3756 ( 2279 PWs) bands (ev): -11.8090 -11.8066 -11.7967 -11.7965 -9.2995 -9.2939 -9.2413 -9.2407 -9.2076 -9.2068 -5.3659 -5.3640 -1.1571 -1.1539 2.2831 2.3936 3.5098 3.5717 3.8953 3.9332 9.0895 9.1002 10.5993 10.6496 11.3803 11.3841 12.4890 12.4951 k = 0.5698 0.3037-0.3649 ( 2279 PWs) bands (ev): -11.8090 -11.8064 -11.7967 -11.7965 -9.2993 -9.2930 -9.2411 -9.2405 -9.2080 -9.2071 -5.3680 -5.3658 -1.1736 -1.1702 2.2825 2.4020 3.5299 3.5930 3.9308 3.9754 9.0617 9.0733 10.5726 10.6261 11.3445 11.3465 12.4815 12.4879 k = 0.5775 0.3078-0.3541 ( 2279 PWs) bands (ev): -11.8091 -11.8062 -11.7967 -11.7964 -9.2989 -9.2920 -9.2410 -9.2403 -9.2085 -9.2075 -5.3704 -5.3680 -1.1913 -1.1879 2.2838 2.4114 3.5522 3.6155 3.9701 4.0215 9.0297 9.0419 10.5424 10.5980 11.3064 11.3068 12.4798 12.4860 k = 0.5853 0.3119-0.3433 ( 2280 PWs) bands (ev): -11.8091 -11.8060 -11.7967 -11.7964 -9.2985 -9.2910 -9.2408 -9.2400 -9.2090 -9.2079 -5.3733 -5.3706 -1.2099 -1.2065 2.2872 2.4217 3.5765 3.6391 4.0130 4.0710 8.9932 9.0060 10.5083 10.5650 11.2646 11.2678 12.4852 12.4908 k = 0.5930 0.3161-0.3325 ( 2284 PWs) bands (ev): -11.8091 -11.8058 -11.7966 -11.7964 -9.2980 -9.2899 -9.2406 -9.2398 -9.2096 -9.2084 -5.3766 -5.3737 -1.2293 -1.2260 2.2928 2.4334 3.6026 3.6639 4.0593 4.1236 8.9523 8.9655 10.4701 10.5268 11.2214 11.2279 12.4988 12.5033 k = 0.6008 0.3202-0.3218 ( 2286 PWs) bands (ev): -11.8091 -11.8057 -11.7966 -11.7964 -9.2975 -9.2888 -9.2404 -9.2395 -9.2101 -9.2088 -5.3806 -5.3774 -1.2492 -1.2461 2.3007 2.4465 3.6303 3.6898 4.1088 4.1789 8.9070 8.9204 10.4276 10.4836 11.1773 11.1874 12.5217 12.5246 k = 0.6085 0.3243-0.3110 ( 2284 PWs) bands (ev): -11.8091 -11.8055 -11.7965 -11.7963 -9.2969 -9.2877 -9.2402 -9.2392 -9.2107 -9.2093 -5.3851 -5.3816 -1.2694 -1.2664 2.3111 2.4612 3.6595 3.7169 4.1612 4.2368 8.8574 8.8708 10.3808 10.4354 11.1328 11.1465 12.5545 12.5553 k = 0.6163 0.3285-0.3002 ( 2283 PWs) bands (ev): -11.8091 -11.8053 -11.7965 -11.7963 -9.2963 -9.2865 -9.2399 -9.2389 -9.2114 -9.2099 -5.3903 -5.3865 -1.2895 -1.2869 2.3238 2.4776 3.6900 3.7452 4.2163 4.2968 8.8036 8.8170 10.3297 10.3826 11.0881 11.1054 12.5959 12.5976 k = 0.6241 0.3326-0.2894 ( 2284 PWs) bands (ev): -11.8091 -11.8052 -11.7964 -11.7963 -9.2955 -9.2853 -9.2397 -9.2386 -9.2120 -9.2105 -5.3962 -5.3922 -1.3095 -1.3071 2.3390 2.4958 3.7218 3.7747 4.2738 4.3587 8.7460 8.7593 10.2748 10.3256 11.0434 11.0642 12.6466 12.6514 k = 0.6318 0.3367-0.2786 ( 2284 PWs) bands (ev): -11.8091 -11.8050 -11.7964 -11.7963 -9.2948 -9.2841 -9.2394 -9.2383 -9.2127 -9.2110 -5.4029 -5.3986 -1.3289 -1.3269 2.3567 2.5160 3.7546 3.8052 4.3336 4.4222 8.6848 8.6978 10.2163 10.2651 10.9990 11.0231 12.7075 12.7158 k = 0.6318 0.3367-0.2786 ( 2284 PWs) bands (ev): -11.8091 -11.8050 -11.7964 -11.7963 -9.2948 -9.2841 -9.2394 -9.2383 -9.2127 -9.2110 -5.4029 -5.3986 -1.3289 -1.3269 2.3567 2.5160 3.7546 3.8052 4.3336 4.4222 8.6848 8.6978 10.2163 10.2651 10.9990 11.0231 12.7075 12.7158 k = 0.6279 0.3347-0.2651 ( 2282 PWs) bands (ev): -11.8091 -11.8048 -11.7964 -11.7964 -9.2945 -9.2828 -9.2392 -9.2382 -9.2134 -9.2115 -5.4131 -5.4086 -1.3289 -1.3273 2.3501 2.5164 3.7758 3.8266 4.3745 4.4683 8.6644 8.6667 10.1964 10.2295 10.9790 11.0010 12.7499 12.7627 k = 0.6241 0.3326-0.2515 ( 2279 PWs) bands (ev): -11.8091 -11.8047 -11.7965 -11.7964 -9.2941 -9.2814 -9.2391 -9.2381 -9.2140 -9.2120 -5.4251 -5.4204 -1.3291 -1.3279 2.3500 2.5228 3.7987 3.8495 4.4179 4.5165 8.6272 8.6469 10.1734 10.1895 10.9527 10.9715 12.7976 12.8146 k = 0.6202 0.3305-0.2379 ( 2279 PWs) bands (ev): -11.8091 -11.8045 -11.7966 -11.7963 -9.2936 -9.2799 -9.2389 -9.2380 -9.2147 -9.2126 -5.4386 -5.4338 -1.3297 -1.3290 2.3567 2.5355 3.8232 3.8738 4.4636 4.5667 8.5862 8.6252 10.1452 10.1476 10.9205 10.9350 12.8505 12.8714 k = 0.6163 0.3285-0.2243 ( 2279 PWs) bands (ev): -11.8090 -11.8043 -11.7967 -11.7963 -9.2930 -9.2783 -9.2387 -9.2380 -9.2155 -9.2132 -5.4536 -5.4487 -1.3311 -1.3306 2.3700 2.5545 3.8493 3.8995 4.5117 4.6187 8.5410 8.6014 10.0965 10.1192 10.8830 10.8924 12.9085 12.9331 k = 0.6124 0.3264-0.2107 ( 2285 PWs) bands (ev): -11.8090 -11.8042 -11.7968 -11.7963 -9.2923 -9.2767 -9.2385 -9.2379 -9.2162 -9.2139 -5.4698 -5.4650 -1.3331 -1.3331 2.3902 2.5798 3.8768 3.9265 4.5620 4.6725 8.4915 8.5753 10.0434 10.0881 10.8408 10.8446 12.9712 12.9993 k = 0.6085 0.3243-0.1971 ( 2282 PWs) bands (ev): -11.8089 -11.8041 -11.7970 -11.7963 -9.2915 -9.2751 -9.2383 -9.2378 -9.2170 -9.2146 -5.4871 -5.4824 -1.3364 -1.3361 2.4170 2.6115 3.9056 3.9548 4.6144 4.7280 8.4375 8.5468 9.9858 10.0544 10.7926 10.7949 13.0383 13.0696 k = 0.6047 0.3223-0.1836 ( 2276 PWs) bands (ev): -11.8088 -11.8039 -11.7971 -11.7962 -9.2905 -9.2734 -9.2381 -9.2378 -9.2178 -9.2153 -5.5054 -5.5008 -1.3406 -1.3400 2.4505 2.6495 3.9358 3.9843 4.6690 4.7849 8.3789 8.5158 9.9237 10.0181 10.7374 10.7459 13.1092 13.1437 k = 0.6008 0.3202-0.1700 ( 2278 PWs) bands (ev): -11.8086 -11.8039 -11.7972 -11.7961 -9.2895 -9.2717 -9.2378 -9.2378 -9.2185 -9.2161 -5.5245 -5.5200 -1.3457 -1.3448 2.4905 2.6936 3.9671 4.0149 4.7255 4.8432 8.3158 8.4820 9.8573 9.9792 10.6799 10.6946 13.1835 13.2210 k = 0.5969 0.3181-0.1564 ( 2284 PWs) bands (ev): -11.8085 -11.8038 -11.7974 -11.7961 -9.2884 -9.2700 -9.2378 -9.2376 -9.2193 -9.2169 -5.5441 -5.5399 -1.3519 -1.3507 2.5368 2.7437 3.9995 4.0466 4.7839 4.9027 8.2481 8.4455 9.7868 9.9377 10.6207 10.6418 13.2605 13.3012 k = 0.5930 0.3161-0.1428 ( 2280 PWs) bands (ev): -11.8083 -11.8037 -11.7976 -11.7960 -9.2872 -9.2683 -9.2377 -9.2373 -9.2200 -9.2177 -5.5643 -5.5603 -1.3590 -1.3575 2.5892 2.7996 4.0328 4.0791 4.8440 4.9631 8.1760 8.4062 9.7124 9.8935 10.5606 10.5879 13.3396 13.3835 k = 0.5892 0.3140-0.1292 ( 2278 PWs) bands (ev): -11.8081 -11.8037 -11.7977 -11.7959 -9.2859 -9.2666 -9.2377 -9.2371 -9.2208 -9.2185 -5.5848 -5.5811 -1.3669 -1.3652 2.6476 2.8611 4.0671 4.1125 4.9058 5.0242 8.0997 8.3641 9.6346 9.8468 10.5000 10.5333 13.4200 13.4674 k = 0.5853 0.3119-0.1156 ( 2274 PWs) bands (ev): -11.8079 -11.8037 -11.7979 -11.7958 -9.2846 -9.2650 -9.2377 -9.2368 -9.2215 -9.2193 -5.6055 -5.6022 -1.3757 -1.3738 2.7115 2.9279 4.1020 4.1466 4.9690 5.0858 8.0195 8.3193 9.5539 9.7976 10.4392 10.4784 13.5008 13.5522 k = 0.5814 0.3099-0.1020 ( 2271 PWs) bands (ev): -11.8076 -11.8037 -11.7980 -11.7958 -9.2832 -9.2634 -9.2376 -9.2365 -9.2221 -9.2201 -5.6263 -5.6232 -1.3853 -1.3831 2.7808 2.9997 4.1375 4.1812 5.0335 5.1474 7.9357 8.2718 9.4708 9.7462 10.3784 10.4231 13.5809 13.6369 k = 0.5775 0.3078-0.0885 ( 2272 PWs) bands (ev): -11.8074 -11.8037 -11.7982 -11.7957 -9.2817 -9.2619 -9.2375 -9.2362 -9.2228 -9.2209 -5.6469 -5.6442 -1.3954 -1.3930 2.8551 3.0762 4.1735 4.2163 5.0991 5.2088 7.8487 8.2218 9.3861 9.6927 10.3177 10.3676 13.6593 13.7206 k = 0.5737 0.3057-0.0749 ( 2266 PWs) bands (ev): -11.8071 -11.8038 -11.7984 -11.7956 -9.2803 -9.2606 -9.2374 -9.2360 -9.2234 -9.2217 -5.6674 -5.6650 -1.4060 -1.4035 2.9341 3.1570 4.2097 4.2516 5.1654 5.2694 7.7592 8.1696 9.3004 9.6375 10.2571 10.3118 13.7344 13.8020 k = 0.5698 0.3037-0.0613 ( 2270 PWs) bands (ev): -11.8069 -11.8038 -11.7985 -11.7956 -9.2788 -9.2593 -9.2372 -9.2357 -9.2239 -9.2224 -5.6875 -5.6855 -1.4170 -1.4143 3.0175 3.2418 4.2461 4.2871 5.2322 5.3287 7.6676 8.1154 9.2144 9.5810 10.1967 10.2554 13.8048 13.8797 k = 0.5659 0.3016-0.0477 ( 2267 PWs) bands (ev): -11.8066 -11.8038 -11.7986 -11.7955 -9.2773 -9.2582 -9.2370 -9.2354 -9.2244 -9.2232 -5.7072 -5.7055 -1.4282 -1.4255 3.1048 3.3301 4.2824 4.3225 5.2989 5.3861 7.5746 8.0598 9.1288 9.5234 10.1366 10.1982 13.8689 13.9519 k = 0.5620 0.2995-0.0341 ( 2269 PWs) bands (ev): -11.8063 -11.8039 -11.7988 -11.7955 -9.2757 -9.2573 -9.2367 -9.2351 -9.2249 -9.2238 -5.7264 -5.7250 -1.4396 -1.4367 3.1958 3.4217 4.3185 4.3576 5.3649 5.4408 7.4812 8.0032 9.0444 9.4651 10.0766 10.1402 13.9250 14.0169 k = 0.5582 0.2975-0.0205 ( 2269 PWs) bands (ev): -11.8061 -11.8039 -11.7989 -11.7954 -9.2742 -9.2565 -9.2363 -9.2349 -9.2253 -9.2244 -5.7449 -5.7438 -1.4509 -1.4480 3.2901 3.5159 4.3541 4.3924 5.4297 5.4920 7.3882 7.9462 8.9618 9.4065 10.0170 10.0813 13.9718 14.0727 k = 0.5543 0.2954-0.0070 ( 2267 PWs) bands (ev): -11.8058 -11.8040 -11.7990 -11.7954 -9.2728 -9.2559 -9.2359 -9.2346 -9.2257 -9.2250 -5.7626 -5.7618 -1.4621 -1.4592 3.3872 3.6125 4.3890 4.4265 5.4921 5.5389 7.2970 7.8892 8.8820 9.3479 9.9578 10.0214 14.0084 14.1180 k = 0.5504 0.2933 0.0066 ( 2265 PWs) bands (ev): -11.8056 -11.8040 -11.7990 -11.7954 -9.2713 -9.2555 -9.2354 -9.2344 -9.2260 -9.2254 -5.7796 -5.7790 -1.4730 -1.4702 3.4867 3.7108 4.4231 4.4598 5.5509 5.5803 7.2091 7.8330 8.8057 9.2895 9.8994 9.9607 14.0350 14.1516 k = 0.5465 0.2913 0.0202 ( 2269 PWs) bands (ev): -11.8053 -11.8041 -11.7991 -11.7955 -9.2699 -9.2552 -9.2349 -9.2342 -9.2263 -9.2258 -5.7956 -5.7952 -1.4836 -1.4808 3.5883 3.8105 4.4560 4.4920 5.6044 5.6153 7.1264 7.7780 8.7338 9.2316 9.8419 9.8994 14.0521 14.1737 k = 0.5426 0.2892 0.0338 ( 2266 PWs) bands (ev): -11.8051 -11.8041 -11.7991 -11.7955 -9.2685 -9.2551 -9.2344 -9.2340 -9.2265 -9.2262 -5.8106 -5.8104 -1.4936 -1.4910 3.6914 3.9108 4.4876 4.5230 5.6427 5.6506 7.0512 7.7247 8.6674 9.1741 9.7857 9.8381 14.0614 14.1851 k = 0.5388 0.2871 0.0474 ( 2264 PWs) bands (ev): -11.8049 -11.8042 -11.7990 -11.7956 -9.2672 -9.2550 -9.2339 -9.2338 -9.2267 -9.2264 -5.8245 -5.8245 -1.5031 -1.5006 3.7956 4.0112 4.5175 4.5525 5.6616 5.6868 6.9865 7.6731 8.6076 9.1172 9.7313 9.7774 14.0645 14.1874 k = 0.5349 0.2851 0.0610 ( 2266 PWs) bands (ev): -11.8048 -11.8042 -11.7990 -11.7957 -9.2660 -9.2551 -9.2337 -9.2335 -9.2268 -9.2266 -5.8374 -5.8374 -1.5120 -1.5096 3.9001 4.1108 4.5457 4.5805 5.6713 5.7105 6.9352 7.6232 8.5557 9.0607 9.6792 9.7180 14.0634 14.1825 k = 0.5310 0.2830 0.0745 ( 2266 PWs) bands (ev): -11.8047 -11.8043 -11.7989 -11.7958 -9.2649 -9.2553 -9.2336 -9.2331 -9.2269 -9.2267 -5.8491 -5.8490 -1.5201 -1.5179 4.0042 4.2087 4.5718 4.6066 5.6713 5.7191 6.9004 7.5744 8.5131 9.0046 9.6300 9.6611 14.0599 14.1724 k = 0.5271 0.2809 0.0881 ( 2268 PWs) bands (ev): -11.8046 -11.8043 -11.7987 -11.7959 -9.2638 -9.2555 -9.2335 -9.2329 -9.2269 -9.2267 -5.8596 -5.8594 -1.5274 -1.5254 4.1070 4.3037 4.5959 4.6308 5.6618 5.7115 6.8837 7.5259 8.4811 8.9487 9.5841 9.6076 14.0554 14.1589 k = 0.5233 0.2789 0.1017 ( 2269 PWs) bands (ev): -11.8045 -11.8043 -11.7986 -11.7961 -9.2628 -9.2558 -9.2334 -9.2327 -9.2268 -9.2267 -5.8687 -5.8685 -1.5338 -1.5321 4.2073 4.3939 4.6178 4.6530 5.6435 5.6885 6.8853 7.4767 8.4606 8.8928 9.5424 9.5588 14.0510 14.1435 k = 0.5194 0.2768 0.1153 ( 2266 PWs) bands (ev): -11.8044 -11.8043 -11.7984 -11.7962 -9.2619 -9.2561 -9.2333 -9.2326 -9.2267 -9.2266 -5.8765 -5.8763 -1.5393 -1.5378 4.3034 4.4765 4.6382 4.6734 5.6176 5.6530 6.9036 7.4260 8.4522 8.8369 9.5053 9.5157 14.0477 14.1274 k = 0.5155 0.2747 0.1289 ( 2270 PWs) bands (ev): -11.8044 -11.8043 -11.7982 -11.7964 -9.2610 -9.2564 -9.2332 -9.2325 -9.2266 -9.2266 -5.8829 -5.8827 -1.5438 -1.5426 4.3927 4.5467 4.6590 4.6922 5.5865 5.6099 6.9358 7.3731 8.4561 8.7811 9.4737 9.4794 14.0460 14.1115 k = 0.5116 0.2727 0.1425 ( 2278 PWs) bands (ev): -11.8044 -11.8043 -11.7980 -11.7966 -9.2603 -9.2569 -9.2331 -9.2326 -9.2265 -9.2265 -5.8879 -5.8878 -1.5473 -1.5464 4.4720 4.5960 4.6846 4.7097 5.5534 5.5653 6.9785 7.3179 8.4714 8.7260 9.4482 9.4507 14.0464 14.0965 k = 0.5078 0.2706 0.1561 ( 2276 PWs) bands (ev): -11.8043 -11.8043 -11.7977 -11.7968 -9.2596 -9.2573 -9.2330 -9.2326 -9.2265 -9.2265 -5.8915 -5.8914 -1.5498 -1.5492 4.5370 4.6194 4.7149 4.7261 5.5226 5.5263 7.0289 7.2605 8.4972 8.6723 9.4292 9.4300 14.0491 14.0830 k = 0.5039 0.2685 0.1696 ( 2282 PWs) bands (ev): -11.8043 -11.8043 -11.7975 -11.7971 -9.2589 -9.2578 -9.2329 -9.2327 -9.2264 -9.2264 -5.8937 -5.8936 -1.5512 -1.5509 4.5839 4.6233 4.7381 4.7399 5.4998 5.4999 7.0843 7.2017 8.5319 8.6211 9.4175 9.4176 14.0541 14.0712 k = 0.5000 0.2665 0.1832 ( 2278 PWs) bands (ev): -11.8043 -11.8043 -11.7973 -11.7973 -9.2583 -9.2583 -9.2328 -9.2328 -9.2264 -9.2264 -5.8944 -5.8944 -1.5516 -1.5516 4.6119 4.6119 4.7460 4.7460 5.4909 5.4909 7.1425 7.1425 8.5738 8.5738 9.4136 9.4136 14.0615 14.0615 k = 0.5000-0.3359-0.2309 ( 2294 PWs) bands (ev): -11.8065 -11.8065 -11.7941 -11.7941 -9.2732 -9.2732 -9.2314 -9.2314 -9.2195 -9.2195 -5.5349 -5.5349 -1.8378 -1.8378 4.2403 4.2403 4.4122 4.4122 5.7506 5.7506 6.7558 6.7558 8.3965 8.3965 9.3362 9.3362 14.1808 14.1808 k = 0.5091-0.3267-0.2246 ( 2298 PWs) bands (ev): -11.8066 -11.8065 -11.7941 -11.7941 -9.2733 -9.2732 -9.2316 -9.2314 -9.2195 -9.2195 -5.5347 -5.5343 -1.8370 -1.8369 4.2315 4.2404 4.4085 4.4090 5.7371 5.7544 6.7488 6.7749 8.3911 8.4148 9.3391 9.3408 14.1760 14.1799 k = 0.5182-0.3175-0.2183 ( 2298 PWs) bands (ev): -11.8067 -11.8064 -11.7941 -11.7941 -9.2735 -9.2732 -9.2318 -9.2313 -9.2195 -9.2194 -5.5338 -5.5331 -1.8345 -1.8345 4.2133 4.2316 4.3990 4.3991 5.7149 5.7481 6.7544 6.8048 8.3988 8.4456 9.3496 9.3528 14.1655 14.1734 k = 0.5273-0.3083-0.2120 ( 2292 PWs) bands (ev): -11.8067 -11.8063 -11.7942 -11.7941 -9.2737 -9.2733 -9.2320 -9.2313 -9.2195 -9.2193 -5.5322 -5.5312 -1.8304 -1.8303 4.1848 4.2135 4.3837 4.3852 5.6849 5.7314 6.7728 6.8444 8.4191 8.4876 9.3677 9.3723 14.1492 14.1615 k = 0.5364-0.2991-0.2057 ( 2297 PWs) bands (ev): -11.8068 -11.8062 -11.7942 -11.7942 -9.2739 -9.2734 -9.2322 -9.2313 -9.2194 -9.2192 -5.5299 -5.5287 -1.8247 -1.8246 4.1455 4.1850 4.3647 4.3689 5.6481 5.7050 6.8036 6.8927 8.4512 8.5398 9.3935 9.3990 14.1270 14.1442 k = 0.5455-0.2899-0.1993 ( 2297 PWs) bands (ev): -11.8069 -11.8062 -11.7943 -11.7942 -9.2743 -9.2736 -9.2325 -9.2314 -9.2194 -9.2190 -5.5270 -5.5255 -1.8174 -1.8172 4.0956 4.1454 4.3441 4.3512 5.6054 5.6699 6.8457 6.9484 8.4939 8.6004 9.4269 9.4329 14.0992 14.1218 k = 0.5545-0.2807-0.1930 ( 2298 PWs) bands (ev): -11.8070 -11.8061 -11.7943 -11.7943 -9.2747 -9.2738 -9.2328 -9.2315 -9.2192 -9.2189 -5.5235 -5.5216 -1.8085 -1.8083 4.0360 4.0952 4.3230 4.3327 5.5576 5.6273 6.8977 7.0107 8.5457 8.6678 9.4681 9.4738 14.0659 14.0941 k = 0.5636-0.2715-0.1867 ( 2290 PWs) bands (ev): -11.8070 -11.8060 -11.7944 -11.7943 -9.2751 -9.2740 -9.2331 -9.2317 -9.2191 -9.2187 -5.5193 -5.5172 -1.7981 -1.7979 3.9681 4.0356 4.3018 4.3135 5.5057 5.5787 6.9581 7.0786 8.6052 8.7404 9.5168 9.5214 14.0271 14.0611 k = 0.5727-0.2624-0.1804 ( 2290 PWs) bands (ev): -11.8071 -11.8060 -11.7945 -11.7944 -9.2757 -9.2744 -9.2335 -9.2319 -9.2189 -9.2184 -5.5146 -5.5122 -1.7862 -1.7859 3.8934 3.9680 4.2801 4.2934 5.4503 5.5255 7.0255 7.1512 8.6709 8.8166 9.5730 9.5755 13.9832 14.0228 k = 0.5818-0.2532-0.1741 ( 2288 PWs) bands (ev): -11.8072 -11.8059 -11.7946 -11.7945 -9.2763 -9.2747 -9.2338 -9.2321 -9.2187 -9.2182 -5.5094 -5.5068 -1.7728 -1.7725 3.8133 3.8942 4.2579 4.2725 5.3923 5.4688 7.0985 7.2277 8.7415 8.8951 9.6356 9.6361 13.9344 13.9789 k = 0.5909-0.2440-0.1678 ( 2290 PWs) bands (ev): -11.8073 -11.8058 -11.7946 -11.7946 -9.2769 -9.2751 -9.2342 -9.2323 -9.2185 -9.2179 -5.5037 -5.5008 -1.7580 -1.7576 3.7291 3.8157 4.2350 4.2508 5.3324 5.4098 7.1761 7.3074 8.8157 8.9748 9.7012 9.7058 13.8812 13.9295 k = 0.6000-0.2348-0.1614 ( 2288 PWs) bands (ev): -11.8074 -11.8058 -11.7947 -11.7946 -9.2776 -9.2755 -9.2345 -9.2326 -9.2183 -9.2176 -5.4976 -5.4945 -1.7419 -1.7414 3.6420 3.7338 4.2112 4.2281 5.2712 5.3492 7.2571 7.3894 8.8925 9.0548 9.7717 9.7813 13.8238 13.8747 k = 0.6091-0.2256-0.1551 ( 2286 PWs) bands (ev): -11.8074 -11.8057 -11.7948 -11.7947 -9.2784 -9.2760 -9.2349 -9.2329 -9.2181 -9.2173 -5.4912 -5.4879 -1.7245 -1.7239 3.5530 3.6495 4.1867 4.2046 5.2093 5.2877 7.3408 7.4731 8.9710 9.1344 9.8462 9.8616 13.7629 13.8148 k = 0.6182-0.2164-0.1488 ( 2289 PWs) bands (ev): -11.8075 -11.8056 -11.7949 -11.7948 -9.2793 -9.2765 -9.2353 -9.2332 -9.2178 -9.2170 -5.4844 -5.4809 -1.7058 -1.7052 3.4630 3.5638 4.1614 4.1805 5.1472 5.2260 7.4265 7.5580 9.0507 9.2134 9.9240 9.9456 13.6989 13.7502 k = 0.6273-0.2072-0.1425 ( 2285 PWs) bands (ev): -11.8076 -11.8056 -11.7950 -11.7949 -9.2802 -9.2770 -9.2356 -9.2335 -9.2175 -9.2167 -5.4775 -5.4738 -1.6861 -1.6853 3.3727 3.4777 4.1354 4.1557 5.0853 5.1645 7.5134 7.6434 9.1310 9.2916 10.0042 10.0320 13.6325 13.6819 k = 0.6364-0.1980-0.1362 ( 2285 PWs) bands (ev): -11.8077 -11.8055 -11.7951 -11.7950 -9.2811 -9.2775 -9.2360 -9.2339 -9.2172 -9.2163 -5.4704 -5.4666 -1.6652 -1.6644 3.2829 3.3918 4.1090 4.1305 5.0240 5.1036 7.6011 7.7288 9.2114 9.3688 10.0858 10.1197 13.5644 13.6105 k = 0.6454-0.1888-0.1298 ( 2283 PWs) bands (ev): -11.8078 -11.8055 -11.7952 -11.7951 -9.2821 -9.2780 -9.2363 -9.2342 -9.2169 -9.2159 -5.4632 -5.4592 -1.6435 -1.6426 3.1942 3.3069 4.0821 4.1049 4.9636 5.0436 7.6890 7.8137 9.2918 9.4450 10.1679 10.2074 13.4951 13.5371 k = 0.6545-0.1797-0.1235 ( 2285 PWs) bands (ev): -11.8079 -11.8054 -11.7953 -11.7953 -9.2831 -9.2786 -9.2366 -9.2346 -9.2165 -9.2156 -5.4560 -5.4520 -1.6209 -1.6199 3.1073 3.2236 4.0549 4.0792 4.9043 4.9848 7.7767 7.8977 9.3719 9.5202 10.2496 10.2940 13.4252 13.4625 k = 0.6636-0.1705-0.1172 ( 2289 PWs) bands (ev): -11.8080 -11.8054 -11.7954 -11.7954 -9.2841 -9.2792 -9.2369 -9.2349 -9.2162 -9.2152 -5.4490 -5.4448 -1.5975 -1.5965 3.0225 3.1424 4.0277 4.0534 4.8463 4.9273 7.8638 7.9802 9.4514 9.5942 10.3301 10.3784 13.3555 13.3876 k = 0.6727-0.1613-0.1109 ( 2287 PWs) bands (ev): -11.8081 -11.8054 -11.7955 -11.7955 -9.2852 -9.2797 -9.2372 -9.2352 -9.2158 -9.2148 -5.4421 -5.4378 -1.5736 -1.5724 2.9405 3.0638 4.0004 4.0278 4.7899 4.8714 7.9499 8.0610 9.5302 9.6669 10.4088 10.4599 13.2863 13.3130 k = 0.6818-0.1521-0.1046 ( 2287 PWs) bands (ev): -11.8082 -11.8053 -11.7956 -11.7956 -9.2863 -9.2803 -9.2375 -9.2356 -9.2155 -9.2144 -5.4355 -5.4312 -1.5491 -1.5478 2.8617 2.9884 3.9733 4.0024 4.7351 4.8172 8.0345 8.1395 9.6080 9.7382 10.4850 10.5376 13.2182 13.2395 k = 0.6909-0.1429-0.0983 ( 2281 PWs) bands (ev): -11.8083 -11.8053 -11.7957 -11.7957 -9.2873 -9.2808 -9.2377 -9.2359 -9.2151 -9.2140 -5.4292 -5.4249 -1.5243 -1.5229 2.7865 2.9166 3.9464 3.9774 4.6822 4.7649 8.1175 8.2154 9.6846 9.8079 10.5581 10.6112 13.1516 13.1677 k = 0.7000-0.1337-0.0919 ( 2284 PWs) bands (ev): -11.8084 -11.8053 -11.7958 -11.7958 -9.2884 -9.2814 -9.2380 -9.2362 -9.2148 -9.2136 -5.4234 -5.4190 -1.4993 -1.4978 2.7154 2.8488 3.9200 3.9529 4.6311 4.7144 8.1983 8.2884 9.7596 9.8755 10.6279 10.6801 13.0869 13.0980 k = 0.7091-0.1245-0.0856 ( 2284 PWs) bands (ev): -11.8085 -11.8052 -11.7959 -11.7958 -9.2894 -9.2819 -9.2382 -9.2366 -9.2145 -9.2132 -5.4182 -5.4138 -1.4741 -1.4725 2.6485 2.7854 3.8940 3.9290 4.5821 4.6660 8.2768 8.3582 9.8329 9.9409 10.6940 10.7442 13.0246 13.0310 k = 0.7182-0.1153-0.0793 ( 2286 PWs) bands (ev): -11.8086 -11.8052 -11.7960 -11.7959 -9.2904 -9.2824 -9.2384 -9.2369 -9.2141 -9.2128 -5.4135 -5.4091 -1.4490 -1.4473 2.5864 2.7268 3.8687 3.9059 4.5351 4.6197 8.3527 8.4245 9.9042 10.0037 10.7560 10.8033 12.9648 12.9670 k = 0.7273-0.1061-0.0730 ( 2285 PWs) bands (ev): -11.8087 -11.8052 -11.7961 -11.7960 -9.2914 -9.2828 -9.2386 -9.2372 -9.2138 -9.2124 -5.4096 -5.4052 -1.4241 -1.4223 2.5294 2.6733 3.8440 3.8837 4.4903 4.5756 8.4257 8.4871 9.9729 10.0635 10.8139 10.8573 12.9066 12.9080 k = 0.7363-0.0970-0.0667 ( 2281 PWs) bands (ev): -11.8088 -11.8051 -11.7961 -11.7961 -9.2923 -9.2832 -9.2388 -9.2375 -9.2135 -9.2120 -5.4065 -5.4022 -1.3995 -1.3977 2.4776 2.6252 3.8202 3.8624 4.4477 4.5337 8.4955 8.5458 10.0389 10.1199 10.8674 10.9063 12.8501 12.8545 k = 0.7454-0.0878-0.0603 ( 2280 PWs) bands (ev): -11.8089 -11.8051 -11.7962 -11.7962 -9.2932 -9.2836 -9.2390 -9.2378 -9.2132 -9.2117 -5.4043 -5.4000 -1.3754 -1.3735 2.4314 2.5828 3.7973 3.8422 4.4073 4.4942 8.5621 8.6006 10.1017 10.1726 10.9162 10.9503 12.7978 12.8044 k = 0.7545-0.0786-0.0540 ( 2280 PWs) bands (ev): -11.8090 -11.8051 -11.7963 -11.7963 -9.2940 -9.2839 -9.2392 -9.2380 -9.2130 -9.2114 -5.4031 -5.3988 -1.3518 -1.3498 2.3911 2.5463 3.7754 3.8231 4.3693 4.4570 8.6252 8.6513 10.1610 10.2211 10.9601 10.9892 12.7502 12.7581 k = 0.7636-0.0694-0.0477 ( 2284 PWs) bands (ev): -11.8091 -11.8050 -11.7964 -11.7963 -9.2948 -9.2841 -9.2394 -9.2383 -9.2127 -9.2110 -5.4029 -5.3986 -1.3289 -1.3269 2.3567 2.5160 3.7546 3.8052 4.3336 4.4222 8.6848 8.6978 10.2163 10.2651 10.9990 11.0231 12.7075 12.7158 Writing output data file PbS.save init_run : 2.36s CPU 12.91s WALL ( 1 calls) electrons : 237.06s CPU 243.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.88s WALL ( 1 calls) potinit : 0.26s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 237.03s CPU 242.94s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.95s WALL ( 1 calls) v_h : 0.01s CPU 0.14s WALL ( 1 calls) v_xc : 0.08s CPU 0.54s WALL ( 1 calls) newd : 0.23s CPU 0.41s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 323 calls) cegterg : 138.69s CPU 139.66s WALL ( 639 calls) Called by sum_band: Called by *egterg: h_psi : 68.55s CPU 73.76s WALL ( 10940 calls) s_psi : 5.87s CPU 6.26s WALL ( 10940 calls) g_psi : 0.10s CPU 0.18s WALL ( 9978 calls) cdiaghg : 46.05s CPU 43.48s WALL ( 10301 calls) cegterg:over : 10.36s CPU 8.83s WALL ( 9978 calls) cegterg:upda : 0.68s CPU 1.93s WALL ( 9978 calls) cegterg:last : 0.95s CPU 1.46s WALL ( 1608 calls) Called by h_psi: h_psi:vloc : 57.97s CPU 62.52s WALL ( 10940 calls) h_psi:vnl : 10.53s CPU 11.06s WALL ( 10940 calls) add_vuspsi : 2.79s CPU 4.38s WALL ( 10940 calls) General routines calbec : 7.71s CPU 6.59s WALL ( 10940 calls) fft : 0.27s CPU 1.55s WALL ( 19 calls) ffts : 0.00s CPU 0.04s WALL ( 4 calls) fftw : 55.53s CPU 59.52s WALL ( 521128 calls) interpolate : 0.01s CPU 0.07s WALL ( 4 calls) davcio : 0.01s CPU 3.53s WALL ( 646 calls) Parallel routines fft_scatter : 37.73s CPU 40.24s WALL ( 521151 calls) PWSCF : 4m34.28s CPU 6m54.93s WALL This run was terminated on: 11:53:40 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=