Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:27:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ni3S2.save/ file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 22 6 777 466 78 Max 31 23 7 783 474 83 Sum 1113 793 241 28101 16915 2909 bravais-lattice index = 14 lattice parameter (alat) = 7.7141 a.u. unit-cell volume = 458.9793 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.714050 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.009163 celldm(5)= 0.009163 celldm(6)= 0.009163 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.009163 0.999958 0.000000 ) a(3) = ( 0.009163 0.009079 0.999917 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.009163 -0.009080 ) b(2) = ( 0.000000 1.000042 -0.009080 ) b(3) = ( 0.000000 0.000000 1.000083 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 319 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0128205 -0.0001175 -0.0001164), wk = 0.0031348 k( 3) = ( 0.0256410 -0.0002350 -0.0002328), wk = 0.0031348 k( 4) = ( 0.0384615 -0.0003524 -0.0003492), wk = 0.0031348 k( 5) = ( 0.0512821 -0.0004699 -0.0004657), wk = 0.0031348 k( 6) = ( 0.0641026 -0.0005874 -0.0005821), wk = 0.0031348 k( 7) = ( 0.0769231 -0.0007049 -0.0006985), wk = 0.0031348 k( 8) = ( 0.0897436 -0.0008223 -0.0008149), wk = 0.0031348 k( 9) = ( 0.1025641 -0.0009398 -0.0009313), wk = 0.0031348 k( 10) = ( 0.1153846 -0.0010573 -0.0010477), wk = 0.0031348 k( 11) = ( 0.1282051 -0.0011748 -0.0011642), wk = 0.0031348 k( 12) = ( 0.1410256 -0.0012923 -0.0012806), wk = 0.0031348 k( 13) = ( 0.1538461 -0.0014097 -0.0013970), wk = 0.0031348 k( 14) = ( 0.1666667 -0.0015272 -0.0015134), wk = 0.0031348 k( 15) = ( 0.1794872 -0.0016447 -0.0016298), wk = 0.0031348 k( 16) = ( 0.1923077 -0.0017622 -0.0017462), wk = 0.0031348 k( 17) = ( 0.2051282 -0.0018796 -0.0018626), wk = 0.0031348 k( 18) = ( 0.2179487 -0.0019971 -0.0019791), wk = 0.0031348 k( 19) = ( 0.2307692 -0.0021146 -0.0020955), wk = 0.0031348 k( 20) = ( 0.2435897 -0.0022321 -0.0022119), wk = 0.0031348 k( 21) = ( 0.2564103 -0.0023495 -0.0023283), wk = 0.0031348 k( 22) = ( 0.2692308 -0.0024670 -0.0024447), wk = 0.0031348 k( 23) = ( 0.2820513 -0.0025845 -0.0025611), wk = 0.0031348 k( 24) = ( 0.2948718 -0.0027020 -0.0026776), wk = 0.0031348 k( 25) = ( 0.3076923 -0.0028195 -0.0027940), wk = 0.0031348 k( 26) = ( 0.3205128 -0.0029369 -0.0029104), wk = 0.0031348 k( 27) = ( 0.3333333 -0.0030544 -0.0030268), wk = 0.0031348 k( 28) = ( 0.3461538 -0.0031719 -0.0031432), wk = 0.0031348 k( 29) = ( 0.3589744 -0.0032894 -0.0032596), wk = 0.0031348 k( 30) = ( 0.3717949 -0.0034068 -0.0033760), wk = 0.0031348 k( 31) = ( 0.3846154 -0.0035243 -0.0034925), wk = 0.0031348 k( 32) = ( 0.3974359 -0.0036418 -0.0036089), wk = 0.0031348 k( 33) = ( 0.4102564 -0.0037593 -0.0037253), wk = 0.0031348 k( 34) = ( 0.4230769 -0.0038768 -0.0038417), wk = 0.0031348 k( 35) = ( 0.4358974 -0.0039942 -0.0039581), wk = 0.0031348 k( 36) = ( 0.4487179 -0.0041117 -0.0040745), wk = 0.0031348 k( 37) = ( 0.4615385 -0.0042292 -0.0041910), wk = 0.0031348 k( 38) = ( 0.4743590 -0.0043467 -0.0043074), wk = 0.0031348 k( 39) = ( 0.4871795 -0.0044641 -0.0044238), wk = 0.0031348 k( 40) = ( 0.5000000 -0.0045816 -0.0045402), wk = 0.0031348 k( 41) = ( 0.5000000 -0.0045816 -0.0045402), wk = 0.0031348 k( 42) = ( 0.5000000 0.0045114 -0.0137162), wk = 0.0031348 k( 43) = ( 0.5000000 0.0136044 -0.0228921), wk = 0.0031348 k( 44) = ( 0.5000000 0.0226974 -0.0320681), wk = 0.0031348 k( 45) = ( 0.5000000 0.0317904 -0.0412440), wk = 0.0031348 k( 46) = ( 0.5000000 0.0408834 -0.0504200), wk = 0.0031348 k( 47) = ( 0.5000000 0.0499765 -0.0595959), wk = 0.0031348 k( 48) = ( 0.5000000 0.0590695 -0.0687719), wk = 0.0031348 k( 49) = ( 0.5000000 0.0681625 -0.0779478), wk = 0.0031348 k( 50) = ( 0.5000000 0.0772555 -0.0871238), wk = 0.0031348 k( 51) = ( 0.5000000 0.0863485 -0.0962997), wk = 0.0031348 k( 52) = ( 0.5000000 0.0954415 -0.1054757), wk = 0.0031348 k( 53) = ( 0.5000000 0.1045345 -0.1146516), wk = 0.0031348 k( 54) = ( 0.5000000 0.1136275 -0.1238276), wk = 0.0031348 k( 55) = ( 0.5000000 0.1227206 -0.1330035), wk = 0.0031348 k( 56) = ( 0.5000000 0.1318136 -0.1421795), wk = 0.0031348 k( 57) = ( 0.5000000 0.1409066 -0.1513554), wk = 0.0031348 k( 58) = ( 0.5000000 0.1499996 -0.1605314), wk = 0.0031348 k( 59) = ( 0.5000000 0.1590926 -0.1697073), wk = 0.0031348 k( 60) = ( 0.5000000 0.1681856 -0.1788833), wk = 0.0031348 k( 61) = ( 0.5000000 0.1772786 -0.1880592), wk = 0.0031348 k( 62) = ( 0.5000000 0.1863716 -0.1972352), wk = 0.0031348 k( 63) = ( 0.5000000 0.1954647 -0.2064111), wk = 0.0031348 k( 64) = ( 0.5000000 0.2045577 -0.2155871), wk = 0.0031348 k( 65) = ( 0.5000000 0.2136507 -0.2247630), wk = 0.0031348 k( 66) = ( 0.5000000 0.2227437 -0.2339390), wk = 0.0031348 k( 67) = ( 0.5000000 0.2318367 -0.2431150), wk = 0.0031348 k( 68) = ( 0.5000000 0.2409297 -0.2522909), wk = 0.0031348 k( 69) = ( 0.5000000 0.2500227 -0.2614669), wk = 0.0031348 k( 70) = ( 0.5000000 0.2591157 -0.2706428), wk = 0.0031348 k( 71) = ( 0.5000000 0.2682087 -0.2798188), wk = 0.0031348 k( 72) = ( 0.5000000 0.2773018 -0.2889947), wk = 0.0031348 k( 73) = ( 0.5000000 0.2863948 -0.2981707), wk = 0.0031348 k( 74) = ( 0.5000000 0.2954878 -0.3073466), wk = 0.0031348 k( 75) = ( 0.5000000 0.3045808 -0.3165226), wk = 0.0031348 k( 76) = ( 0.5000000 0.3136738 -0.3256985), wk = 0.0031348 k( 77) = ( 0.5000000 0.3227668 -0.3348745), wk = 0.0031348 k( 78) = ( 0.5000000 0.3318598 -0.3440504), wk = 0.0031348 k( 79) = ( 0.5000000 0.3409528 -0.3532264), wk = 0.0031348 k( 80) = ( 0.5000000 0.3500459 -0.3624023), wk = 0.0031348 k( 81) = ( 0.5000000 0.3591389 -0.3715783), wk = 0.0031348 k( 82) = ( 0.5000000 0.3682319 -0.3807542), wk = 0.0031348 k( 83) = ( 0.5000000 0.3773249 -0.3899302), wk = 0.0031348 k( 84) = ( 0.5000000 0.3864179 -0.3991061), wk = 0.0031348 k( 85) = ( 0.5000000 0.3955109 -0.4082821), wk = 0.0031348 k( 86) = ( 0.5000000 0.4046039 -0.4174580), wk = 0.0031348 k( 87) = ( 0.5000000 0.4136969 -0.4266340), wk = 0.0031348 k( 88) = ( 0.5000000 0.4227900 -0.4358099), wk = 0.0031348 k( 89) = ( 0.5000000 0.4318830 -0.4449859), wk = 0.0031348 k( 90) = ( 0.5000000 0.4409760 -0.4541618), wk = 0.0031348 k( 91) = ( 0.5000000 0.4500690 -0.4633378), wk = 0.0031348 k( 92) = ( 0.5000000 0.4591620 -0.4725137), wk = 0.0031348 k( 93) = ( 0.5000000 0.4682550 -0.4816897), wk = 0.0031348 k( 94) = ( 0.5000000 0.4773480 -0.4908656), wk = 0.0031348 k( 95) = ( 0.5000000 0.4864410 -0.5000416), wk = 0.0031348 k( 96) = ( 0.5089980 0.4953569 0.4818808), wk = 0.0031348 k( 97) = ( 0.5000000 0.4954394 0.4909612), wk = 0.0031348 k( 98) = ( 0.5000000 0.4954394 0.4909612), wk = 0.0031348 k( 99) = ( 0.4925373 0.4880448 0.4836334), wk = 0.0031348 k( 100) = ( 0.4850746 0.4806501 0.4763056), wk = 0.0031348 k( 101) = ( 0.4776119 0.4732555 0.4689779), wk = 0.0031348 k( 102) = ( 0.4701493 0.4658609 0.4616501), wk = 0.0031348 k( 103) = ( 0.4626866 0.4584663 0.4543223), wk = 0.0031348 k( 104) = ( 0.4552239 0.4510717 0.4469945), wk = 0.0031348 k( 105) = ( 0.4477612 0.4436770 0.4396667), wk = 0.0031348 k( 106) = ( 0.4402985 0.4362824 0.4323390), wk = 0.0031348 k( 107) = ( 0.4328358 0.4288878 0.4250112), wk = 0.0031348 k( 108) = ( 0.4253731 0.4214932 0.4176834), wk = 0.0031348 k( 109) = ( 0.4179104 0.4140986 0.4103556), wk = 0.0031348 k( 110) = ( 0.4104478 0.4067040 0.4030278), wk = 0.0031348 k( 111) = ( 0.4029851 0.3993093 0.3957001), wk = 0.0031348 k( 112) = ( 0.3955224 0.3919147 0.3883723), wk = 0.0031348 k( 113) = ( 0.3880597 0.3845201 0.3810445), wk = 0.0031348 k( 114) = ( 0.3805970 0.3771255 0.3737167), wk = 0.0031348 k( 115) = ( 0.3731343 0.3697309 0.3663890), wk = 0.0031348 k( 116) = ( 0.3656716 0.3623363 0.3590612), wk = 0.0031348 k( 117) = ( 0.3582090 0.3549416 0.3517334), wk = 0.0031348 k( 118) = ( 0.3507463 0.3475470 0.3444056), wk = 0.0031348 k( 119) = ( 0.3432836 0.3401524 0.3370778), wk = 0.0031348 k( 120) = ( 0.3358209 0.3327578 0.3297501), wk = 0.0031348 k( 121) = ( 0.3283582 0.3253632 0.3224223), wk = 0.0031348 k( 122) = ( 0.3208955 0.3179686 0.3150945), wk = 0.0031348 k( 123) = ( 0.3134328 0.3105739 0.3077667), wk = 0.0031348 k( 124) = ( 0.3059701 0.3031793 0.3004389), wk = 0.0031348 k( 125) = ( 0.2985075 0.2957847 0.2931112), wk = 0.0031348 k( 126) = ( 0.2910448 0.2883901 0.2857834), wk = 0.0031348 k( 127) = ( 0.2835821 0.2809955 0.2784556), wk = 0.0031348 k( 128) = ( 0.2761194 0.2736008 0.2711278), wk = 0.0031348 k( 129) = ( 0.2686567 0.2662062 0.2638000), wk = 0.0031348 k( 130) = ( 0.2611940 0.2588116 0.2564723), wk = 0.0031348 k( 131) = ( 0.2537313 0.2514170 0.2491445), wk = 0.0031348 k( 132) = ( 0.2462687 0.2440224 0.2418167), wk = 0.0031348 k( 133) = ( 0.2388060 0.2366278 0.2344889), wk = 0.0031348 k( 134) = ( 0.2313433 0.2292331 0.2271611), wk = 0.0031348 k( 135) = ( 0.2238806 0.2218385 0.2198334), wk = 0.0031348 k( 136) = ( 0.2164179 0.2144439 0.2125056), wk = 0.0031348 k( 137) = ( 0.2089552 0.2070493 0.2051778), wk = 0.0031348 k( 138) = ( 0.2014925 0.1996547 0.1978500), wk = 0.0031348 k( 139) = ( 0.1940299 0.1922601 0.1905223), wk = 0.0031348 k( 140) = ( 0.1865672 0.1848654 0.1831945), wk = 0.0031348 k( 141) = ( 0.1791045 0.1774708 0.1758667), wk = 0.0031348 k( 142) = ( 0.1716418 0.1700762 0.1685389), wk = 0.0031348 k( 143) = ( 0.1641791 0.1626816 0.1612111), wk = 0.0031348 k( 144) = ( 0.1567164 0.1552870 0.1538834), wk = 0.0031348 k( 145) = ( 0.1492537 0.1478923 0.1465556), wk = 0.0031348 k( 146) = ( 0.1417910 0.1404977 0.1392278), wk = 0.0031348 k( 147) = ( 0.1343284 0.1331031 0.1319000), wk = 0.0031348 k( 148) = ( 0.1268657 0.1257085 0.1245722), wk = 0.0031348 k( 149) = ( 0.1194030 0.1183139 0.1172445), wk = 0.0031348 k( 150) = ( 0.1119403 0.1109193 0.1099167), wk = 0.0031348 k( 151) = ( 0.1044776 0.1035246 0.1025889), wk = 0.0031348 k( 152) = ( 0.0970149 0.0961300 0.0952611), wk = 0.0031348 k( 153) = ( 0.0895522 0.0887354 0.0879333), wk = 0.0031348 k( 154) = ( 0.0820895 0.0813408 0.0806056), wk = 0.0031348 k( 155) = ( 0.0746269 0.0739462 0.0732778), wk = 0.0031348 k( 156) = ( 0.0671642 0.0665516 0.0659500), wk = 0.0031348 k( 157) = ( 0.0597015 0.0591569 0.0586222), wk = 0.0031348 k( 158) = ( 0.0522388 0.0517623 0.0512945), wk = 0.0031348 k( 159) = ( 0.0447761 0.0443677 0.0439667), wk = 0.0031348 k( 160) = ( 0.0373134 0.0369731 0.0366389), wk = 0.0031348 k( 161) = ( 0.0298507 0.0295785 0.0293111), wk = 0.0031348 k( 162) = ( 0.0223881 0.0221839 0.0219833), wk = 0.0031348 k( 163) = ( 0.0149254 0.0147892 0.0146556), wk = 0.0031348 k( 164) = ( 0.0074627 0.0073946 0.0073278), wk = 0.0031348 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 167) = ( 0.0090091 -0.0000826 -0.0090917), wk = 0.0031348 k( 168) = ( 0.0180182 -0.0001651 -0.0181833), wk = 0.0031348 k( 169) = ( 0.0270273 -0.0002477 -0.0272750), wk = 0.0031348 k( 170) = ( 0.0360364 -0.0003302 -0.0363667), wk = 0.0031348 k( 171) = ( 0.0450455 -0.0004128 -0.0454583), wk = 0.0031348 k( 172) = ( 0.0540547 -0.0004953 -0.0545500), wk = 0.0031348 k( 173) = ( 0.0630638 -0.0005779 -0.0636417), wk = 0.0031348 k( 174) = ( 0.0720729 -0.0006604 -0.0727333), wk = 0.0031348 k( 175) = ( 0.0810820 -0.0007430 -0.0818250), wk = 0.0031348 k( 176) = ( 0.0900911 -0.0008255 -0.0909167), wk = 0.0031348 k( 177) = ( 0.0991002 -0.0009081 -0.1000083), wk = 0.0031348 k( 178) = ( 0.1081093 -0.0009906 -0.1091000), wk = 0.0031348 k( 179) = ( 0.1171184 -0.0010732 -0.1181916), wk = 0.0031348 k( 180) = ( 0.1261275 -0.0011557 -0.1272833), wk = 0.0031348 k( 181) = ( 0.1351366 -0.0012383 -0.1363750), wk = 0.0031348 k( 182) = ( 0.1441457 -0.0013208 -0.1454666), wk = 0.0031348 k( 183) = ( 0.1531549 -0.0014034 -0.1545583), wk = 0.0031348 k( 184) = ( 0.1621640 -0.0014859 -0.1636500), wk = 0.0031348 k( 185) = ( 0.1711731 -0.0015685 -0.1727416), wk = 0.0031348 k( 186) = ( 0.1801822 -0.0016511 -0.1818333), wk = 0.0031348 k( 187) = ( 0.1891913 -0.0017336 -0.1909250), wk = 0.0031348 k( 188) = ( 0.1982004 -0.0018162 -0.2000166), wk = 0.0031348 k( 189) = ( 0.2072095 -0.0018987 -0.2091083), wk = 0.0031348 k( 190) = ( 0.2162186 -0.0019813 -0.2182000), wk = 0.0031348 k( 191) = ( 0.2252277 -0.0020638 -0.2272916), wk = 0.0031348 k( 192) = ( 0.2342368 -0.0021464 -0.2363833), wk = 0.0031348 k( 193) = ( 0.2432460 -0.0022289 -0.2454750), wk = 0.0031348 k( 194) = ( 0.2522551 -0.0023115 -0.2545666), wk = 0.0031348 k( 195) = ( 0.2612642 -0.0023940 -0.2636583), wk = 0.0031348 k( 196) = ( 0.2702733 -0.0024766 -0.2727500), wk = 0.0031348 k( 197) = ( 0.2792824 -0.0025591 -0.2818416), wk = 0.0031348 k( 198) = ( 0.2882915 -0.0026417 -0.2909333), wk = 0.0031348 k( 199) = ( 0.2973006 -0.0027242 -0.3000250), wk = 0.0031348 k( 200) = ( 0.3063097 -0.0028068 -0.3091166), wk = 0.0031348 k( 201) = ( 0.3153188 -0.0028893 -0.3182083), wk = 0.0031348 k( 202) = ( 0.3243279 -0.0029719 -0.3273000), wk = 0.0031348 k( 203) = ( 0.3333371 -0.0030544 -0.3363916), wk = 0.0031348 k( 204) = ( 0.3423462 -0.0031370 -0.3454833), wk = 0.0031348 k( 205) = ( 0.3513553 -0.0032196 -0.3545750), wk = 0.0031348 k( 206) = ( 0.3603644 -0.0033021 -0.3636666), wk = 0.0031348 k( 207) = ( 0.3693735 -0.0033847 -0.3727583), wk = 0.0031348 k( 208) = ( 0.3783826 -0.0034672 -0.3818500), wk = 0.0031348 k( 209) = ( 0.3873917 -0.0035498 -0.3909416), wk = 0.0031348 k( 210) = ( 0.3964008 -0.0036323 -0.4000333), wk = 0.0031348 k( 211) = ( 0.4054099 -0.0037149 -0.4091250), wk = 0.0031348 k( 212) = ( 0.4144190 -0.0037974 -0.4182166), wk = 0.0031348 k( 213) = ( 0.4234282 -0.0038800 -0.4273083), wk = 0.0031348 k( 214) = ( 0.4324373 -0.0039625 -0.4363999), wk = 0.0031348 k( 215) = ( 0.4414464 -0.0040451 -0.4454916), wk = 0.0031348 k( 216) = ( 0.4504555 -0.0041276 -0.4545833), wk = 0.0031348 k( 217) = ( 0.4594646 -0.0042102 -0.4636749), wk = 0.0031348 k( 218) = ( 0.4684737 -0.0042927 -0.4727666), wk = 0.0031348 k( 219) = ( 0.4774828 -0.0043753 -0.4818583), wk = 0.0031348 k( 220) = ( 0.4864919 -0.0044578 -0.4909499), wk = 0.0031348 k( 221) = ( 0.4955010 -0.0045404 -0.5000416), wk = 0.0031348 k( 222) = ( 0.5044990 0.4908990 -0.0090804), wk = 0.0031348 k( 223) = ( 0.5000000 0.4954394 -0.0090804), wk = 0.0031348 k( 224) = ( 0.5000000 0.4954394 -0.0090804), wk = 0.0031348 k( 225) = ( 0.5001184 0.4955567 0.0038396), wk = 0.0031348 k( 226) = ( 0.5002368 0.4956740 0.0167596), wk = 0.0031348 k( 227) = ( 0.5003552 0.4957913 0.0296797), wk = 0.0031348 k( 228) = ( 0.5004736 0.4959086 0.0425997), wk = 0.0031348 k( 229) = ( 0.5005920 0.4960259 0.0555197), wk = 0.0031348 k( 230) = ( 0.5007104 0.4961433 0.0684398), wk = 0.0031348 k( 231) = ( 0.5008288 0.4962606 0.0813598), wk = 0.0031348 k( 232) = ( 0.5009472 0.4963779 0.0942798), wk = 0.0031348 k( 233) = ( 0.5010655 0.4964952 0.1071999), wk = 0.0031348 k( 234) = ( 0.5011839 0.4966125 0.1201199), wk = 0.0031348 k( 235) = ( 0.5013023 0.4967298 0.1330399), wk = 0.0031348 k( 236) = ( 0.5014207 0.4968471 0.1459600), wk = 0.0031348 k( 237) = ( 0.5015391 0.4969645 0.1588800), wk = 0.0031348 k( 238) = ( 0.5016575 0.4970818 0.1718000), wk = 0.0031348 k( 239) = ( 0.5017759 0.4971991 0.1847201), wk = 0.0031348 k( 240) = ( 0.5018943 0.4973164 0.1976401), wk = 0.0031348 k( 241) = ( 0.5020127 0.4974337 0.2105601), wk = 0.0031348 k( 242) = ( 0.5021311 0.4975510 0.2234802), wk = 0.0031348 k( 243) = ( 0.5022495 0.4976683 0.2364002), wk = 0.0031348 k( 244) = ( 0.5023679 0.4977857 0.2493202), wk = 0.0031348 k( 245) = ( 0.5024863 0.4979030 0.2622402), wk = 0.0031348 k( 246) = ( 0.5026047 0.4980203 0.2751603), wk = 0.0031348 k( 247) = ( 0.5027231 0.4981376 0.2880803), wk = 0.0031348 k( 248) = ( 0.5028415 0.4982549 0.3010003), wk = 0.0031348 k( 249) = ( 0.5029598 0.4983722 0.3139204), wk = 0.0031348 k( 250) = ( 0.5030782 0.4984895 0.3268404), wk = 0.0031348 k( 251) = ( 0.5031966 0.4986069 0.3397604), wk = 0.0031348 k( 252) = ( 0.5033150 0.4987242 0.3526805), wk = 0.0031348 k( 253) = ( 0.5034334 0.4988415 0.3656005), wk = 0.0031348 k( 254) = ( 0.5035518 0.4989588 0.3785205), wk = 0.0031348 k( 255) = ( 0.5036702 0.4990761 0.3914406), wk = 0.0031348 k( 256) = ( 0.5037886 0.4991934 0.4043606), wk = 0.0031348 k( 257) = ( 0.5039070 0.4993107 0.4172806), wk = 0.0031348 k( 258) = ( 0.5040254 0.4994281 0.4302007), wk = 0.0031348 k( 259) = ( 0.5041438 0.4995454 0.4431207), wk = 0.0031348 k( 260) = ( 0.5042622 0.4996627 0.4560407), wk = 0.0031348 k( 261) = ( 0.5043806 0.4997800 0.4689608), wk = 0.0031348 k( 262) = ( 0.5044990 0.4998973 0.4818808), wk = 0.0031348 k( 263) = ( 0.5044990 0.4998973 0.4818808), wk = 0.0031348 k( 264) = ( 0.5000000 0.4954394 0.4909612), wk = 0.0031348 k( 265) = ( 0.5000000 -0.0045816 -0.0045402), wk = 0.0031348 k( 266) = ( 0.5001666 0.0045932 0.0045517), wk = 0.0031348 k( 267) = ( 0.5003333 0.0137680 0.0136435), wk = 0.0031348 k( 268) = ( 0.5004999 0.0229428 0.0227354), wk = 0.0031348 k( 269) = ( 0.5006665 0.0321176 0.0318273), wk = 0.0031348 k( 270) = ( 0.5008331 0.0412924 0.0409192), wk = 0.0031348 k( 271) = ( 0.5009998 0.0504672 0.0500110), wk = 0.0031348 k( 272) = ( 0.5011664 0.0596420 0.0591029), wk = 0.0031348 k( 273) = ( 0.5013330 0.0688168 0.0681948), wk = 0.0031348 k( 274) = ( 0.5014997 0.0779916 0.0772867), wk = 0.0031348 k( 275) = ( 0.5016663 0.0871664 0.0863785), wk = 0.0031348 k( 276) = ( 0.5018329 0.0963412 0.0954704), wk = 0.0031348 k( 277) = ( 0.5019995 0.1055160 0.1045623), wk = 0.0031348 k( 278) = ( 0.5021662 0.1146908 0.1136542), wk = 0.0031348 k( 279) = ( 0.5023328 0.1238656 0.1227460), wk = 0.0031348 k( 280) = ( 0.5024994 0.1330404 0.1318379), wk = 0.0031348 k( 281) = ( 0.5026661 0.1422152 0.1409298), wk = 0.0031348 k( 282) = ( 0.5028327 0.1513900 0.1500216), wk = 0.0031348 k( 283) = ( 0.5029993 0.1605648 0.1591135), wk = 0.0031348 k( 284) = ( 0.5031659 0.1697396 0.1682054), wk = 0.0031348 k( 285) = ( 0.5033326 0.1789144 0.1772973), wk = 0.0031348 k( 286) = ( 0.5034992 0.1880892 0.1863891), wk = 0.0031348 k( 287) = ( 0.5036658 0.1972641 0.1954810), wk = 0.0031348 k( 288) = ( 0.5038325 0.2064389 0.2045729), wk = 0.0031348 k( 289) = ( 0.5039991 0.2156137 0.2136648), wk = 0.0031348 k( 290) = ( 0.5041657 0.2247885 0.2227566), wk = 0.0031348 k( 291) = ( 0.5043323 0.2339633 0.2318485), wk = 0.0031348 k( 292) = ( 0.5044990 0.2431381 0.2409404), wk = 0.0031348 k( 293) = ( 0.5046656 0.2523129 0.2500323), wk = 0.0031348 k( 294) = ( 0.5048322 0.2614877 0.2591241), wk = 0.0031348 k( 295) = ( 0.5049989 0.2706625 0.2682160), wk = 0.0031348 k( 296) = ( 0.5051655 0.2798373 0.2773079), wk = 0.0031348 k( 297) = ( 0.5053321 0.2890121 0.2863998), wk = 0.0031348 k( 298) = ( 0.5054987 0.2981869 0.2954916), wk = 0.0031348 k( 299) = ( 0.5056654 0.3073617 0.3045835), wk = 0.0031348 k( 300) = ( 0.5058320 0.3165365 0.3136754), wk = 0.0031348 k( 301) = ( 0.5059986 0.3257113 0.3227673), wk = 0.0031348 k( 302) = ( 0.5061653 0.3348861 0.3318591), wk = 0.0031348 k( 303) = ( 0.5063319 0.3440609 0.3409510), wk = 0.0031348 k( 304) = ( 0.5064985 0.3532357 0.3500429), wk = 0.0031348 k( 305) = ( 0.5066652 0.3624105 0.3591347), wk = 0.0031348 k( 306) = ( 0.5068318 0.3715853 0.3682266), wk = 0.0031348 k( 307) = ( 0.5069984 0.3807601 0.3773185), wk = 0.0031348 k( 308) = ( 0.5071650 0.3899349 0.3864104), wk = 0.0031348 k( 309) = ( 0.5073317 0.3991097 0.3955022), wk = 0.0031348 k( 310) = ( 0.5074983 0.4082845 0.4045941), wk = 0.0031348 k( 311) = ( 0.5076649 0.4174593 0.4136860), wk = 0.0031348 k( 312) = ( 0.5078316 0.4266341 0.4227779), wk = 0.0031348 k( 313) = ( 0.5079982 0.4358089 0.4318697), wk = 0.0031348 k( 314) = ( 0.5081648 0.4449837 0.4409616), wk = 0.0031348 k( 315) = ( 0.5083314 0.4541585 0.4500535), wk = 0.0031348 k( 316) = ( 0.5084981 0.4633333 0.4591454), wk = 0.0031348 k( 317) = ( 0.5086647 0.4725081 0.4682372), wk = 0.0031348 k( 318) = ( 0.5088313 0.4816830 0.4773291), wk = 0.0031348 k( 319) = ( 0.5089980 0.4908578 0.4864210), wk = 0.0031348 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 2) = ( 0.0128205 -0.0000000 -0.0000000), wk = 0.0031348 k( 3) = ( 0.0256410 -0.0000000 0.0000000), wk = 0.0031348 k( 4) = ( 0.0384615 0.0000000 -0.0000000), wk = 0.0031348 k( 5) = ( 0.0512821 0.0000000 -0.0000000), wk = 0.0031348 k( 6) = ( 0.0641026 -0.0000000 -0.0000000), wk = 0.0031348 k( 7) = ( 0.0769231 0.0000000 -0.0000000), wk = 0.0031348 k( 8) = ( 0.0897436 0.0000000 -0.0000000), wk = 0.0031348 k( 9) = ( 0.1025641 0.0000000 -0.0000000), wk = 0.0031348 k( 10) = ( 0.1153846 -0.0000000 -0.0000000), wk = 0.0031348 k( 11) = ( 0.1282051 -0.0000000 0.0000000), wk = 0.0031348 k( 12) = ( 0.1410256 -0.0000000 -0.0000000), wk = 0.0031348 k( 13) = ( 0.1538461 -0.0000000 -0.0000000), wk = 0.0031348 k( 14) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0031348 k( 15) = ( 0.1794872 0.0000000 -0.0000000), wk = 0.0031348 k( 16) = ( 0.1923077 -0.0000000 -0.0000000), wk = 0.0031348 k( 17) = ( 0.2051282 -0.0000000 -0.0000000), wk = 0.0031348 k( 18) = ( 0.2179487 0.0000000 -0.0000000), wk = 0.0031348 k( 19) = ( 0.2307692 -0.0000000 -0.0000000), wk = 0.0031348 k( 20) = ( 0.2435897 0.0000000 -0.0000000), wk = 0.0031348 k( 21) = ( 0.2564103 -0.0000000 0.0000000), wk = 0.0031348 k( 22) = ( 0.2692308 0.0000000 0.0000000), wk = 0.0031348 k( 23) = ( 0.2820513 -0.0000000 -0.0000000), wk = 0.0031348 k( 24) = ( 0.2948718 0.0000000 0.0000000), wk = 0.0031348 k( 25) = ( 0.3076923 0.0000000 0.0000000), wk = 0.0031348 k( 26) = ( 0.3205128 -0.0000000 -0.0000000), wk = 0.0031348 k( 27) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0031348 k( 28) = ( 0.3461538 -0.0000000 -0.0000000), wk = 0.0031348 k( 29) = ( 0.3589744 0.0000000 -0.0000000), wk = 0.0031348 k( 30) = ( 0.3717949 0.0000000 0.0000000), wk = 0.0031348 k( 31) = ( 0.3846154 -0.0000000 -0.0000000), wk = 0.0031348 k( 32) = ( 0.3974359 -0.0000000 0.0000000), wk = 0.0031348 k( 33) = ( 0.4102564 0.0000000 -0.0000000), wk = 0.0031348 k( 34) = ( 0.4230769 0.0000000 -0.0000000), wk = 0.0031348 k( 35) = ( 0.4358974 0.0000000 -0.0000000), wk = 0.0031348 k( 36) = ( 0.4487179 0.0000000 -0.0000000), wk = 0.0031348 k( 37) = ( 0.4615385 -0.0000000 -0.0000000), wk = 0.0031348 k( 38) = ( 0.4743590 -0.0000000 -0.0000000), wk = 0.0031348 k( 39) = ( 0.4871795 0.0000000 -0.0000000), wk = 0.0031348 k( 40) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 41) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 42) = ( 0.5000000 0.0090926 -0.0090926), wk = 0.0031348 k( 43) = ( 0.5000000 0.0181853 -0.0181853), wk = 0.0031348 k( 44) = ( 0.5000000 0.0272779 -0.0272779), wk = 0.0031348 k( 45) = ( 0.5000000 0.0363705 -0.0363705), wk = 0.0031348 k( 46) = ( 0.5000000 0.0454632 -0.0454631), wk = 0.0031348 k( 47) = ( 0.5000000 0.0545558 -0.0545558), wk = 0.0031348 k( 48) = ( 0.5000000 0.0636484 -0.0636484), wk = 0.0031348 k( 49) = ( 0.5000000 0.0727410 -0.0727410), wk = 0.0031348 k( 50) = ( 0.5000000 0.0818337 -0.0818337), wk = 0.0031348 k( 51) = ( 0.5000000 0.0909263 -0.0909263), wk = 0.0031348 k( 52) = ( 0.5000000 0.1000189 -0.1000189), wk = 0.0031348 k( 53) = ( 0.5000000 0.1091116 -0.1091116), wk = 0.0031348 k( 54) = ( 0.5000000 0.1182042 -0.1182042), wk = 0.0031348 k( 55) = ( 0.5000000 0.1272968 -0.1272968), wk = 0.0031348 k( 56) = ( 0.5000000 0.1363895 -0.1363895), wk = 0.0031348 k( 57) = ( 0.5000000 0.1454821 -0.1454821), wk = 0.0031348 k( 58) = ( 0.5000000 0.1545747 -0.1545747), wk = 0.0031348 k( 59) = ( 0.5000000 0.1636674 -0.1636673), wk = 0.0031348 k( 60) = ( 0.5000000 0.1727600 -0.1727600), wk = 0.0031348 k( 61) = ( 0.5000000 0.1818526 -0.1818526), wk = 0.0031348 k( 62) = ( 0.5000000 0.1909452 -0.1909452), wk = 0.0031348 k( 63) = ( 0.5000000 0.2000379 -0.2000379), wk = 0.0031348 k( 64) = ( 0.5000000 0.2091305 -0.2091305), wk = 0.0031348 k( 65) = ( 0.5000000 0.2182231 -0.2182231), wk = 0.0031348 k( 66) = ( 0.5000000 0.2273158 -0.2273158), wk = 0.0031348 k( 67) = ( 0.5000000 0.2364084 -0.2364084), wk = 0.0031348 k( 68) = ( 0.5000000 0.2455010 -0.2455010), wk = 0.0031348 k( 69) = ( 0.5000000 0.2545937 -0.2545937), wk = 0.0031348 k( 70) = ( 0.5000000 0.2636863 -0.2636863), wk = 0.0031348 k( 71) = ( 0.5000000 0.2727789 -0.2727789), wk = 0.0031348 k( 72) = ( 0.5000000 0.2818715 -0.2818715), wk = 0.0031348 k( 73) = ( 0.5000000 0.2909642 -0.2909642), wk = 0.0031348 k( 74) = ( 0.5000000 0.3000568 -0.3000568), wk = 0.0031348 k( 75) = ( 0.5000000 0.3091494 -0.3091494), wk = 0.0031348 k( 76) = ( 0.5000000 0.3182421 -0.3182421), wk = 0.0031348 k( 77) = ( 0.5000000 0.3273347 -0.3273347), wk = 0.0031348 k( 78) = ( 0.5000000 0.3364273 -0.3364273), wk = 0.0031348 k( 79) = ( 0.5000000 0.3455200 -0.3455200), wk = 0.0031348 k( 80) = ( 0.5000000 0.3546126 -0.3546126), wk = 0.0031348 k( 81) = ( 0.5000000 0.3637052 -0.3637052), wk = 0.0031348 k( 82) = ( 0.5000000 0.3727979 -0.3727978), wk = 0.0031348 k( 83) = ( 0.5000000 0.3818905 -0.3818905), wk = 0.0031348 k( 84) = ( 0.5000000 0.3909831 -0.3909831), wk = 0.0031348 k( 85) = ( 0.5000000 0.4000757 -0.4000757), wk = 0.0031348 k( 86) = ( 0.5000000 0.4091684 -0.4091684), wk = 0.0031348 k( 87) = ( 0.5000000 0.4182610 -0.4182610), wk = 0.0031348 k( 88) = ( 0.5000000 0.4273536 -0.4273536), wk = 0.0031348 k( 89) = ( 0.5000000 0.4364463 -0.4364463), wk = 0.0031348 k( 90) = ( 0.5000000 0.4455389 -0.4455389), wk = 0.0031348 k( 91) = ( 0.5000000 0.4546315 -0.4546315), wk = 0.0031348 k( 92) = ( 0.5000000 0.4637242 -0.4637242), wk = 0.0031348 k( 93) = ( 0.5000000 0.4728168 -0.4728168), wk = 0.0031348 k( 94) = ( 0.5000000 0.4819094 -0.4819094), wk = 0.0031348 k( 95) = ( 0.5000000 0.4910020 -0.4910020), wk = 0.0031348 k( 96) = ( 0.5089980 0.5000000 0.4910020), wk = 0.0031348 k( 97) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 98) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 99) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0031348 k( 100) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0031348 k( 101) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0031348 k( 102) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0031348 k( 103) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0031348 k( 104) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0031348 k( 105) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0031348 k( 106) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0031348 k( 107) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0031348 k( 108) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0031348 k( 109) = ( 0.4179104 0.4179105 0.4179104), wk = 0.0031348 k( 110) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0031348 k( 111) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0031348 k( 112) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0031348 k( 113) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0031348 k( 114) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0031348 k( 115) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0031348 k( 116) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0031348 k( 117) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0031348 k( 118) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0031348 k( 119) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0031348 k( 120) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0031348 k( 121) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0031348 k( 122) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0031348 k( 123) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0031348 k( 124) = ( 0.3059701 0.3059702 0.3059701), wk = 0.0031348 k( 125) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0031348 k( 126) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0031348 k( 127) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0031348 k( 128) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0031348 k( 129) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0031348 k( 130) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0031348 k( 131) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0031348 k( 132) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0031348 k( 133) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0031348 k( 134) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0031348 k( 135) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0031348 k( 136) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0031348 k( 137) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0031348 k( 138) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0031348 k( 139) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0031348 k( 140) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0031348 k( 141) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0031348 k( 142) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0031348 k( 143) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0031348 k( 144) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0031348 k( 145) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0031348 k( 146) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0031348 k( 147) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0031348 k( 148) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0031348 k( 149) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0031348 k( 150) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0031348 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0031348 k( 152) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0031348 k( 153) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0031348 k( 154) = ( 0.0820895 0.0820896 0.0820895), wk = 0.0031348 k( 155) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0031348 k( 156) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0031348 k( 157) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0031348 k( 158) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0031348 k( 159) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0031348 k( 160) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0031348 k( 161) = ( 0.0298507 0.0298508 0.0298507), wk = 0.0031348 k( 162) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0031348 k( 163) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0031348 k( 164) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0031348 k( 165) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 166) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031348 k( 167) = ( 0.0090091 -0.0000000 -0.0090091), wk = 0.0031348 k( 168) = ( 0.0180182 -0.0000000 -0.0180182), wk = 0.0031348 k( 169) = ( 0.0270273 -0.0000000 -0.0270273), wk = 0.0031348 k( 170) = ( 0.0360364 -0.0000000 -0.0360364), wk = 0.0031348 k( 171) = ( 0.0450455 0.0000000 -0.0450455), wk = 0.0031348 k( 172) = ( 0.0540547 -0.0000000 -0.0540547), wk = 0.0031348 k( 173) = ( 0.0630638 -0.0000000 -0.0630638), wk = 0.0031348 k( 174) = ( 0.0720729 -0.0000000 -0.0720729), wk = 0.0031348 k( 175) = ( 0.0810820 -0.0000000 -0.0810820), wk = 0.0031348 k( 176) = ( 0.0900911 -0.0000000 -0.0900911), wk = 0.0031348 k( 177) = ( 0.0991002 -0.0000000 -0.0991002), wk = 0.0031348 k( 178) = ( 0.1081093 -0.0000000 -0.1081093), wk = 0.0031348 k( 179) = ( 0.1171184 -0.0000000 -0.1171184), wk = 0.0031348 k( 180) = ( 0.1261275 0.0000000 -0.1261275), wk = 0.0031348 k( 181) = ( 0.1351366 0.0000000 -0.1351366), wk = 0.0031348 k( 182) = ( 0.1441457 -0.0000000 -0.1441457), wk = 0.0031348 k( 183) = ( 0.1531549 -0.0000000 -0.1531549), wk = 0.0031348 k( 184) = ( 0.1621640 0.0000000 -0.1621640), wk = 0.0031348 k( 185) = ( 0.1711731 0.0000000 -0.1711731), wk = 0.0031348 k( 186) = ( 0.1801822 -0.0000000 -0.1801822), wk = 0.0031348 k( 187) = ( 0.1891913 -0.0000000 -0.1891913), wk = 0.0031348 k( 188) = ( 0.1982004 0.0000000 -0.1982004), wk = 0.0031348 k( 189) = ( 0.2072095 -0.0000000 -0.2072095), wk = 0.0031348 k( 190) = ( 0.2162186 -0.0000000 -0.2162186), wk = 0.0031348 k( 191) = ( 0.2252277 0.0000000 -0.2252277), wk = 0.0031348 k( 192) = ( 0.2342368 -0.0000000 -0.2342368), wk = 0.0031348 k( 193) = ( 0.2432460 -0.0000000 -0.2432460), wk = 0.0031348 k( 194) = ( 0.2522551 0.0000000 -0.2522551), wk = 0.0031348 k( 195) = ( 0.2612642 0.0000000 -0.2612642), wk = 0.0031348 k( 196) = ( 0.2702733 0.0000000 -0.2702733), wk = 0.0031348 k( 197) = ( 0.2792824 0.0000000 -0.2792824), wk = 0.0031348 k( 198) = ( 0.2882915 -0.0000000 -0.2882915), wk = 0.0031348 k( 199) = ( 0.2973006 -0.0000000 -0.2973006), wk = 0.0031348 k( 200) = ( 0.3063097 -0.0000000 -0.3063097), wk = 0.0031348 k( 201) = ( 0.3153188 0.0000000 -0.3153188), wk = 0.0031348 k( 202) = ( 0.3243279 0.0000000 -0.3243279), wk = 0.0031348 k( 203) = ( 0.3333371 0.0000000 -0.3333371), wk = 0.0031348 k( 204) = ( 0.3423462 0.0000000 -0.3423462), wk = 0.0031348 k( 205) = ( 0.3513553 -0.0000000 -0.3513553), wk = 0.0031348 k( 206) = ( 0.3603644 -0.0000000 -0.3603644), wk = 0.0031348 k( 207) = ( 0.3693735 -0.0000000 -0.3693735), wk = 0.0031348 k( 208) = ( 0.3783826 -0.0000000 -0.3783826), wk = 0.0031348 k( 209) = ( 0.3873917 0.0000000 -0.3873917), wk = 0.0031348 k( 210) = ( 0.3964008 0.0000000 -0.3964008), wk = 0.0031348 k( 211) = ( 0.4054099 -0.0000000 -0.4054099), wk = 0.0031348 k( 212) = ( 0.4144190 -0.0000000 -0.4144190), wk = 0.0031348 k( 213) = ( 0.4234282 -0.0000000 -0.4234282), wk = 0.0031348 k( 214) = ( 0.4324373 -0.0000000 -0.4324373), wk = 0.0031348 k( 215) = ( 0.4414464 0.0000000 -0.4414464), wk = 0.0031348 k( 216) = ( 0.4504555 0.0000000 -0.4504555), wk = 0.0031348 k( 217) = ( 0.4594646 0.0000000 -0.4594646), wk = 0.0031348 k( 218) = ( 0.4684737 -0.0000000 -0.4684737), wk = 0.0031348 k( 219) = ( 0.4774828 0.0000000 -0.4774828), wk = 0.0031348 k( 220) = ( 0.4864919 -0.0000000 -0.4864919), wk = 0.0031348 k( 221) = ( 0.4955010 -0.0000000 -0.4955010), wk = 0.0031348 k( 222) = ( 0.5044990 0.4955010 0.0000000), wk = 0.0031348 k( 223) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031348 k( 224) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031348 k( 225) = ( 0.5001184 0.5001184 0.0129211), wk = 0.0031348 k( 226) = ( 0.5002368 0.5002368 0.0258422), wk = 0.0031348 k( 227) = ( 0.5003552 0.5003552 0.0387633), wk = 0.0031348 k( 228) = ( 0.5004736 0.5004736 0.0516844), wk = 0.0031348 k( 229) = ( 0.5005920 0.5005920 0.0646055), wk = 0.0031348 k( 230) = ( 0.5007104 0.5007104 0.0775266), wk = 0.0031348 k( 231) = ( 0.5008288 0.5008288 0.0904477), wk = 0.0031348 k( 232) = ( 0.5009472 0.5009472 0.1033688), wk = 0.0031348 k( 233) = ( 0.5010655 0.5010655 0.1162900), wk = 0.0031348 k( 234) = ( 0.5011839 0.5011839 0.1292111), wk = 0.0031348 k( 235) = ( 0.5013023 0.5013023 0.1421322), wk = 0.0031348 k( 236) = ( 0.5014207 0.5014207 0.1550533), wk = 0.0031348 k( 237) = ( 0.5015391 0.5015391 0.1679744), wk = 0.0031348 k( 238) = ( 0.5016575 0.5016575 0.1808955), wk = 0.0031348 k( 239) = ( 0.5017759 0.5017759 0.1938166), wk = 0.0031348 k( 240) = ( 0.5018943 0.5018943 0.2067377), wk = 0.0031348 k( 241) = ( 0.5020127 0.5020127 0.2196588), wk = 0.0031348 k( 242) = ( 0.5021311 0.5021311 0.2325799), wk = 0.0031348 k( 243) = ( 0.5022495 0.5022495 0.2455010), wk = 0.0031348 k( 244) = ( 0.5023679 0.5023679 0.2584221), wk = 0.0031348 k( 245) = ( 0.5024863 0.5024863 0.2713432), wk = 0.0031348 k( 246) = ( 0.5026047 0.5026047 0.2842643), wk = 0.0031348 k( 247) = ( 0.5027231 0.5027231 0.2971855), wk = 0.0031348 k( 248) = ( 0.5028415 0.5028415 0.3101065), wk = 0.0031348 k( 249) = ( 0.5029598 0.5029599 0.3230277), wk = 0.0031348 k( 250) = ( 0.5030782 0.5030782 0.3359488), wk = 0.0031348 k( 251) = ( 0.5031966 0.5031966 0.3488699), wk = 0.0031348 k( 252) = ( 0.5033150 0.5033150 0.3617910), wk = 0.0031348 k( 253) = ( 0.5034334 0.5034334 0.3747121), wk = 0.0031348 k( 254) = ( 0.5035518 0.5035518 0.3876332), wk = 0.0031348 k( 255) = ( 0.5036702 0.5036702 0.4005543), wk = 0.0031348 k( 256) = ( 0.5037886 0.5037886 0.4134754), wk = 0.0031348 k( 257) = ( 0.5039070 0.5039070 0.4263965), wk = 0.0031348 k( 258) = ( 0.5040254 0.5040254 0.4393176), wk = 0.0031348 k( 259) = ( 0.5041438 0.5041438 0.4522387), wk = 0.0031348 k( 260) = ( 0.5042622 0.5042622 0.4651598), wk = 0.0031348 k( 261) = ( 0.5043806 0.5043806 0.4780809), wk = 0.0031348 k( 262) = ( 0.5044990 0.5044990 0.4910020), wk = 0.0031348 k( 263) = ( 0.5044990 0.5044990 0.4910020), wk = 0.0031348 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031348 k( 265) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0031348 k( 266) = ( 0.5001666 0.0091759 0.0091759), wk = 0.0031348 k( 267) = ( 0.5003333 0.0183519 0.0183519), wk = 0.0031348 k( 268) = ( 0.5004999 0.0275278 0.0275278), wk = 0.0031348 k( 269) = ( 0.5006665 0.0367038 0.0367038), wk = 0.0031348 k( 270) = ( 0.5008331 0.0458797 0.0458797), wk = 0.0031348 k( 271) = ( 0.5009998 0.0550557 0.0550557), wk = 0.0031348 k( 272) = ( 0.5011664 0.0642316 0.0642316), wk = 0.0031348 k( 273) = ( 0.5013330 0.0734076 0.0734076), wk = 0.0031348 k( 274) = ( 0.5014997 0.0825835 0.0825835), wk = 0.0031348 k( 275) = ( 0.5016663 0.0917595 0.0917595), wk = 0.0031348 k( 276) = ( 0.5018329 0.1009354 0.1009354), wk = 0.0031348 k( 277) = ( 0.5019995 0.1101113 0.1101113), wk = 0.0031348 k( 278) = ( 0.5021662 0.1192873 0.1192873), wk = 0.0031348 k( 279) = ( 0.5023328 0.1284632 0.1284632), wk = 0.0031348 k( 280) = ( 0.5024994 0.1376392 0.1376392), wk = 0.0031348 k( 281) = ( 0.5026661 0.1468151 0.1468151), wk = 0.0031348 k( 282) = ( 0.5028327 0.1559911 0.1559911), wk = 0.0031348 k( 283) = ( 0.5029993 0.1651670 0.1651670), wk = 0.0031348 k( 284) = ( 0.5031659 0.1743430 0.1743429), wk = 0.0031348 k( 285) = ( 0.5033326 0.1835189 0.1835189), wk = 0.0031348 k( 286) = ( 0.5034992 0.1926948 0.1926948), wk = 0.0031348 k( 287) = ( 0.5036658 0.2018708 0.2018708), wk = 0.0031348 k( 288) = ( 0.5038325 0.2110467 0.2110467), wk = 0.0031348 k( 289) = ( 0.5039991 0.2202227 0.2202227), wk = 0.0031348 k( 290) = ( 0.5041657 0.2293986 0.2293986), wk = 0.0031348 k( 291) = ( 0.5043323 0.2385746 0.2385746), wk = 0.0031348 k( 292) = ( 0.5044990 0.2477505 0.2477505), wk = 0.0031348 k( 293) = ( 0.5046656 0.2569265 0.2569265), wk = 0.0031348 k( 294) = ( 0.5048322 0.2661024 0.2661024), wk = 0.0031348 k( 295) = ( 0.5049989 0.2752784 0.2752784), wk = 0.0031348 k( 296) = ( 0.5051655 0.2844543 0.2844543), wk = 0.0031348 k( 297) = ( 0.5053321 0.2936302 0.2936302), wk = 0.0031348 k( 298) = ( 0.5054987 0.3028062 0.3028062), wk = 0.0031348 k( 299) = ( 0.5056654 0.3119821 0.3119821), wk = 0.0031348 k( 300) = ( 0.5058320 0.3211581 0.3211581), wk = 0.0031348 k( 301) = ( 0.5059986 0.3303340 0.3303340), wk = 0.0031348 k( 302) = ( 0.5061653 0.3395100 0.3395100), wk = 0.0031348 k( 303) = ( 0.5063319 0.3486859 0.3486859), wk = 0.0031348 k( 304) = ( 0.5064985 0.3578618 0.3578618), wk = 0.0031348 k( 305) = ( 0.5066652 0.3670378 0.3670378), wk = 0.0031348 k( 306) = ( 0.5068318 0.3762137 0.3762137), wk = 0.0031348 k( 307) = ( 0.5069984 0.3853897 0.3853897), wk = 0.0031348 k( 308) = ( 0.5071650 0.3945656 0.3945656), wk = 0.0031348 k( 309) = ( 0.5073317 0.4037416 0.4037416), wk = 0.0031348 k( 310) = ( 0.5074983 0.4129175 0.4129175), wk = 0.0031348 k( 311) = ( 0.5076649 0.4220935 0.4220935), wk = 0.0031348 k( 312) = ( 0.5078316 0.4312694 0.4312694), wk = 0.0031348 k( 313) = ( 0.5079982 0.4404454 0.4404454), wk = 0.0031348 k( 314) = ( 0.5081648 0.4496213 0.4496213), wk = 0.0031348 k( 315) = ( 0.5083314 0.4587972 0.4587972), wk = 0.0031348 k( 316) = ( 0.5084981 0.4679732 0.4679732), wk = 0.0031348 k( 317) = ( 0.5086647 0.4771491 0.4771491), wk = 0.0031348 k( 318) = ( 0.5088313 0.4863251 0.4863251), wk = 0.0031348 k( 319) = ( 0.5089980 0.4955010 0.4955010), wk = 0.0031348 Dense grid: 28101 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 16915 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 118, 50) NL pseudopotentials 0.15 Mb ( 59, 170) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 778) G-vector shells 0.00 Mb ( 611) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 118, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.26 Mb ( 170, 2, 50) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./Ni3S2.save/charge-density.dat Starting wfc are 70 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.5 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 5.1 secs Computing kpt #: 6 total cpu time spent up to now is 5.6 secs Computing kpt #: 7 total cpu time spent up to now is 6.2 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.3 secs Computing kpt #: 12 total cpu time spent up to now is 8.8 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.8 secs Computing kpt #: 15 total cpu time spent up to now is 10.3 secs Computing kpt #: 16 total cpu time spent up to now is 10.9 secs Computing kpt #: 17 total cpu time spent up to now is 11.5 secs Computing kpt #: 18 total cpu time spent up to now is 12.1 secs Computing kpt #: 19 total cpu time spent up to now is 12.6 secs Computing kpt #: 20 total cpu time spent up to now is 13.2 secs Computing kpt #: 21 total cpu time spent up to now is 13.7 secs Computing kpt #: 22 total cpu time spent up to now is 14.2 secs Computing kpt #: 23 total cpu time spent up to now is 14.8 secs Computing kpt #: 24 total cpu time spent up to now is 15.3 secs Computing kpt #: 25 total cpu time spent up to now is 15.9 secs Computing kpt #: 26 total cpu time spent up to now is 16.5 secs Computing kpt #: 27 total cpu time spent up to now is 17.0 secs Computing kpt #: 28 total cpu time spent up to now is 17.5 secs Computing kpt #: 29 total cpu time spent up to now is 18.0 secs Computing kpt #: 30 total cpu time spent up to now is 18.6 secs Computing kpt #: 31 total cpu time spent up to now is 19.1 secs Computing kpt #: 32 total cpu time spent up to now is 19.6 secs Computing kpt #: 33 total cpu time spent up to now is 20.1 secs Computing kpt #: 34 total cpu time spent up to now is 20.6 secs Computing kpt #: 35 total cpu time spent up to now is 21.0 secs Computing kpt #: 36 total cpu time spent up to now is 21.5 secs Computing kpt #: 37 total cpu time spent up to now is 21.9 secs Computing kpt #: 38 total cpu time spent up to now is 22.3 secs Computing kpt #: 39 total cpu time spent up to now is 22.8 secs Computing kpt #: 40 total cpu time spent up to now is 23.2 secs Computing kpt #: 41 total cpu time spent up to now is 23.6 secs Computing kpt #: 42 total cpu time spent up to now is 24.1 secs Computing kpt #: 43 total cpu time spent up to now is 24.5 secs Computing kpt #: 44 total cpu time spent up to now is 25.0 secs Computing kpt #: 45 total cpu time spent up to now is 25.4 secs Computing kpt #: 46 total cpu time spent up to now is 25.9 secs Computing kpt #: 47 total cpu time spent up to now is 26.3 secs Computing kpt #: 48 total cpu time spent up to now is 26.7 secs Computing kpt #: 49 total cpu time spent up to now is 27.1 secs Computing kpt #: 50 total cpu time spent up to now is 27.5 secs Computing kpt #: 51 total cpu time spent up to now is 28.0 secs Computing kpt #: 52 total cpu time spent up to now is 28.4 secs Computing kpt #: 53 total cpu time spent up to now is 28.9 secs Computing kpt #: 54 total cpu time spent up to now is 29.3 secs Computing kpt #: 55 total cpu time spent up to now is 29.9 secs Computing kpt #: 56 total cpu time spent up to now is 30.4 secs Computing kpt #: 57 total cpu time spent up to now is 31.0 secs Computing kpt #: 58 total cpu time spent up to now is 31.6 secs Computing kpt #: 59 total cpu time spent up to now is 32.2 secs Computing kpt #: 60 total cpu time spent up to now is 32.7 secs Computing kpt #: 61 total cpu time spent up to now is 33.1 secs Computing kpt #: 62 total cpu time spent up to now is 33.6 secs Computing kpt #: 63 total cpu time spent up to now is 34.0 secs Computing kpt #: 64 total cpu time spent up to now is 34.5 secs Computing kpt #: 65 total cpu time spent up to now is 34.9 secs Computing kpt #: 66 total cpu time spent up to now is 35.4 secs Computing kpt #: 67 total cpu time spent up to now is 35.8 secs Computing kpt #: 68 total cpu time spent up to now is 36.3 secs Computing kpt #: 69 total cpu time spent up to now is 36.7 secs Computing kpt #: 70 total cpu time spent up to now is 37.2 secs Computing kpt #: 71 total cpu time spent up to now is 38.1 secs Computing kpt #: 72 total cpu time spent up to now is 38.6 secs Computing kpt #: 73 total cpu time spent up to now is 39.1 secs Computing kpt #: 74 total cpu time spent up to now is 39.5 secs Computing kpt #: 75 total cpu time spent up to now is 40.0 secs Computing kpt #: 76 total cpu time spent up to now is 40.5 secs Computing kpt #: 77 total cpu time spent up to now is 40.9 secs Computing kpt #: 78 total cpu time spent up to now is 41.4 secs Computing kpt #: 79 total cpu time spent up to now is 41.8 secs Computing kpt #: 80 total cpu time spent up to now is 42.3 secs Computing kpt #: 81 total cpu time spent up to now is 42.7 secs Computing kpt #: 82 total cpu time spent up to now is 43.2 secs Computing kpt #: 83 total cpu time spent up to now is 43.7 secs Computing kpt #: 84 total cpu time spent up to now is 44.1 secs Computing kpt #: 85 total cpu time spent up to now is 44.7 secs Computing kpt #: 86 total cpu time spent up to now is 45.2 secs Computing kpt #: 87 total cpu time spent up to now is 45.7 secs Computing kpt #: 88 total cpu time spent up to now is 46.1 secs Computing kpt #: 89 total cpu time spent up to now is 46.6 secs Computing kpt #: 90 total cpu time spent up to now is 47.1 secs Computing kpt #: 91 total cpu time spent up to now is 47.7 secs Computing kpt #: 92 total cpu time spent up to now is 48.2 secs Computing kpt #: 93 total cpu time spent up to now is 48.7 secs Computing kpt #: 94 total cpu time spent up to now is 49.2 secs Computing kpt #: 95 total cpu time spent up to now is 49.7 secs Computing kpt #: 96 total cpu time spent up to now is 50.2 secs Computing kpt #: 97 total cpu time spent up to now is 50.7 secs Computing kpt #: 98 total cpu time spent up to now is 51.3 secs Computing kpt #: 99 total cpu time spent up to now is 51.8 secs Computing kpt #: 100 total cpu time spent up to now is 52.3 secs Computing kpt #: 101 total cpu time spent up to now is 53.1 secs Computing kpt #: 102 total cpu time spent up to now is 53.6 secs Computing kpt #: 103 total cpu time spent up to now is 54.2 secs Computing kpt #: 104 total cpu time spent up to now is 54.7 secs Computing kpt #: 105 total cpu time spent up to now is 55.3 secs Computing kpt #: 106 total cpu time spent up to now is 55.8 secs Computing kpt #: 107 total cpu time spent up to now is 56.3 secs Computing kpt #: 108 total cpu time spent up to now is 56.9 secs Computing kpt #: 109 total cpu time spent up to now is 57.4 secs Computing kpt #: 110 total cpu time spent up to now is 57.9 secs Computing kpt #: 111 total cpu time spent up to now is 58.5 secs Computing kpt #: 112 total cpu time spent up to now is 59.1 secs Computing kpt #: 113 total cpu time spent up to now is 59.6 secs Computing kpt #: 114 total cpu time spent up to now is 60.2 secs Computing kpt #: 115 total cpu time spent up to now is 60.8 secs Computing kpt #: 116 total cpu time spent up to now is 61.5 secs Computing kpt #: 117 total cpu time spent up to now is 62.0 secs Computing kpt #: 118 total cpu time spent up to now is 62.5 secs Computing kpt #: 119 total cpu time spent up to now is 63.1 secs Computing kpt #: 120 total cpu time spent up to now is 63.7 secs Computing kpt #: 121 total cpu time spent up to now is 64.2 secs Computing kpt #: 122 total cpu time spent up to now is 64.7 secs Computing kpt #: 123 total cpu time spent up to now is 65.1 secs Computing kpt #: 124 total cpu time spent up to now is 65.6 secs Computing kpt #: 125 total cpu time spent up to now is 66.1 secs Computing kpt #: 126 total cpu time spent up to now is 66.6 secs Computing kpt #: 127 total cpu time spent up to now is 67.2 secs Computing kpt #: 128 total cpu time spent up to now is 67.8 secs Computing kpt #: 129 total cpu time spent up to now is 68.3 secs Computing kpt #: 130 total cpu time spent up to now is 68.8 secs Computing kpt #: 131 total cpu time spent up to now is 69.3 secs Computing kpt #: 132 total cpu time spent up to now is 69.7 secs Computing kpt #: 133 total cpu time spent up to now is 70.3 secs Computing kpt #: 134 total cpu time spent up to now is 70.7 secs Computing kpt #: 135 total cpu time spent up to now is 71.2 secs Computing kpt #: 136 total cpu time spent up to now is 71.6 secs Computing kpt #: 137 total cpu time spent up to now is 72.0 secs Computing kpt #: 138 total cpu time spent up to now is 72.5 secs Computing kpt #: 139 total cpu time spent up to now is 73.0 secs Computing kpt #: 140 total cpu time spent up to now is 73.4 secs Computing kpt #: 141 total cpu time spent up to now is 73.8 secs Computing kpt #: 142 total cpu time spent up to now is 74.2 secs Computing kpt #: 143 total cpu time spent up to now is 74.6 secs Computing kpt #: 144 total cpu time spent up to now is 75.1 secs Computing kpt #: 145 total cpu time spent up to now is 75.5 secs Computing kpt #: 146 total cpu time spent up to now is 75.8 secs Computing kpt #: 147 total cpu time spent up to now is 76.2 secs Computing kpt #: 148 total cpu time spent up to now is 76.6 secs Computing kpt #: 149 total cpu time spent up to now is 77.0 secs Computing kpt #: 150 total cpu time spent up to now is 77.5 secs Computing kpt #: 151 total cpu time spent up to now is 77.9 secs Computing kpt #: 152 total cpu time spent up to now is 78.3 secs Computing kpt #: 153 total cpu time spent up to now is 78.9 secs Computing kpt #: 154 total cpu time spent up to now is 79.4 secs Computing kpt #: 155 total cpu time spent up to now is 79.8 secs Computing kpt #: 156 total cpu time spent up to now is 80.3 secs Computing kpt #: 157 total cpu time spent up to now is 80.9 secs Computing kpt #: 158 total cpu time spent up to now is 81.4 secs Computing kpt #: 159 total cpu time spent up to now is 81.9 secs Computing kpt #: 160 total cpu time spent up to now is 82.5 secs Computing kpt #: 161 total cpu time spent up to now is 83.0 secs Computing kpt #: 162 total cpu time spent up to now is 83.6 secs Computing kpt #: 163 total cpu time spent up to now is 84.3 secs Computing kpt #: 164 total cpu time spent up to now is 84.7 secs Computing kpt #: 165 total cpu time spent up to now is 85.4 secs Computing kpt #: 166 total cpu time spent up to now is 85.9 secs Computing kpt #: 167 total cpu time spent up to now is 86.5 secs Computing kpt #: 168 total cpu time spent up to now is 87.0 secs Computing kpt #: 169 total cpu time spent up to now is 87.5 secs Computing kpt #: 170 total cpu time spent up to now is 88.1 secs Computing kpt #: 171 total cpu time spent up to now is 88.6 secs Computing kpt #: 172 total cpu time spent up to now is 89.3 secs Computing kpt #: 173 total cpu time spent up to now is 89.9 secs Computing kpt #: 174 total cpu time spent up to now is 90.6 secs Computing kpt #: 175 total cpu time spent up to now is 91.2 secs Computing kpt #: 176 total cpu time spent up to now is 91.7 secs Computing kpt #: 177 total cpu time spent up to now is 92.3 secs Computing kpt #: 178 total cpu time spent up to now is 92.8 secs Computing kpt #: 179 total cpu time spent up to now is 93.4 secs Computing kpt #: 180 total cpu time spent up to now is 93.9 secs Computing kpt #: 181 total cpu time spent up to now is 94.4 secs Computing kpt #: 182 total cpu time spent up to now is 94.9 secs Computing kpt #: 183 total cpu time spent up to now is 95.4 secs Computing kpt #: 184 total cpu time spent up to now is 95.8 secs Computing kpt #: 185 total cpu time spent up to now is 96.3 secs Computing kpt #: 186 total cpu time spent up to now is 96.7 secs Computing kpt #: 187 total cpu time spent up to now is 97.1 secs Computing kpt #: 188 total cpu time spent up to now is 97.5 secs Computing kpt #: 189 total cpu time spent up to now is 98.0 secs Computing kpt #: 190 total cpu time spent up to now is 98.4 secs Computing kpt #: 191 total cpu time spent up to now is 98.9 secs Computing kpt #: 192 total cpu time spent up to now is 99.3 secs Computing kpt #: 193 total cpu time spent up to now is 99.7 secs Computing kpt #: 194 total cpu time spent up to now is 100.1 secs Computing kpt #: 195 total cpu time spent up to now is 100.5 secs Computing kpt #: 196 total cpu time spent up to now is 101.0 secs Computing kpt #: 197 total cpu time spent up to now is 101.4 secs Computing kpt #: 198 total cpu time spent up to now is 101.8 secs Computing kpt #: 199 total cpu time spent up to now is 102.2 secs Computing kpt #: 200 total cpu time spent up to now is 102.7 secs Computing kpt #: 201 total cpu time spent up to now is 103.1 secs Computing kpt #: 202 total cpu time spent up to now is 103.5 secs Computing kpt #: 203 total cpu time spent up to now is 103.9 secs Computing kpt #: 204 total cpu time spent up to now is 104.3 secs Computing kpt #: 205 total cpu time spent up to now is 104.7 secs Computing kpt #: 206 total cpu time spent up to now is 105.0 secs Computing kpt #: 207 total cpu time spent up to now is 105.4 secs Computing kpt #: 208 total cpu time spent up to now is 105.8 secs Computing kpt #: 209 total cpu time spent up to now is 106.2 secs Computing kpt #: 210 total cpu time spent up to now is 106.6 secs Computing kpt #: 211 total cpu time spent up to now is 107.0 secs Computing kpt #: 212 total cpu time spent up to now is 107.4 secs Computing kpt #: 213 total cpu time spent up to now is 108.2 secs Computing kpt #: 214 total cpu time spent up to now is 108.6 secs Computing kpt #: 215 total cpu time spent up to now is 109.0 secs Computing kpt #: 216 total cpu time spent up to now is 109.4 secs Computing kpt #: 217 total cpu time spent up to now is 109.8 secs Computing kpt #: 218 total cpu time spent up to now is 110.2 secs Computing kpt #: 219 total cpu time spent up to now is 110.6 secs Computing kpt #: 220 total cpu time spent up to now is 111.0 secs Computing kpt #: 221 total cpu time spent up to now is 111.4 secs Computing kpt #: 222 total cpu time spent up to now is 111.8 secs Computing kpt #: 223 total cpu time spent up to now is 112.2 secs Computing kpt #: 224 total cpu time spent up to now is 112.6 secs Computing kpt #: 225 total cpu time spent up to now is 113.0 secs Computing kpt #: 226 total cpu time spent up to now is 113.4 secs Computing kpt #: 227 total cpu time spent up to now is 113.8 secs Computing kpt #: 228 total cpu time spent up to now is 114.2 secs Computing kpt #: 229 total cpu time spent up to now is 114.6 secs Computing kpt #: 230 total cpu time spent up to now is 115.0 secs Computing kpt #: 231 total cpu time spent up to now is 115.4 secs Computing kpt #: 232 total cpu time spent up to now is 115.8 secs Computing kpt #: 233 total cpu time spent up to now is 116.3 secs Computing kpt #: 234 total cpu time spent up to now is 116.7 secs Computing kpt #: 235 total cpu time spent up to now is 117.1 secs Computing kpt #: 236 total cpu time spent up to now is 117.5 secs Computing kpt #: 237 total cpu time spent up to now is 117.9 secs Computing kpt #: 238 total cpu time spent up to now is 118.3 secs Computing kpt #: 239 total cpu time spent up to now is 118.7 secs Computing kpt #: 240 total cpu time spent up to now is 119.1 secs Computing kpt #: 241 total cpu time spent up to now is 119.5 secs Computing kpt #: 242 total cpu time spent up to now is 120.0 secs Computing kpt #: 243 total cpu time spent up to now is 120.4 secs Computing kpt #: 244 total cpu time spent up to now is 120.9 secs Computing kpt #: 245 total cpu time spent up to now is 121.3 secs Computing kpt #: 246 total cpu time spent up to now is 121.7 secs Computing kpt #: 247 total cpu time spent up to now is 122.2 secs Computing kpt #: 248 total cpu time spent up to now is 122.7 secs Computing kpt #: 249 total cpu time spent up to now is 123.1 secs Computing kpt #: 250 total cpu time spent up to now is 123.6 secs Computing kpt #: 251 total cpu time spent up to now is 124.1 secs Computing kpt #: 252 total cpu time spent up to now is 124.6 secs Computing kpt #: 253 total cpu time spent up to now is 125.1 secs Computing kpt #: 254 total cpu time spent up to now is 125.7 secs Computing kpt #: 255 total cpu time spent up to now is 126.2 secs Computing kpt #: 256 total cpu time spent up to now is 126.7 secs Computing kpt #: 257 total cpu time spent up to now is 127.3 secs Computing kpt #: 258 total cpu time spent up to now is 127.8 secs Computing kpt #: 259 total cpu time spent up to now is 128.3 secs Computing kpt #: 260 total cpu time spent up to now is 128.8 secs Computing kpt #: 261 total cpu time spent up to now is 129.3 secs Computing kpt #: 262 total cpu time spent up to now is 129.9 secs Computing kpt #: 263 total cpu time spent up to now is 130.4 secs Computing kpt #: 264 total cpu time spent up to now is 130.9 secs Computing kpt #: 265 total cpu time spent up to now is 131.4 secs Computing kpt #: 266 total cpu time spent up to now is 131.8 secs Computing kpt #: 267 total cpu time spent up to now is 132.3 secs Computing kpt #: 268 total cpu time spent up to now is 132.7 secs Computing kpt #: 269 total cpu time spent up to now is 133.1 secs Computing kpt #: 270 total cpu time spent up to now is 133.6 secs Computing kpt #: 271 total cpu time spent up to now is 134.0 secs Computing kpt #: 272 total cpu time spent up to now is 134.5 secs Computing kpt #: 273 total cpu time spent up to now is 134.9 secs Computing kpt #: 274 total cpu time spent up to now is 135.3 secs Computing kpt #: 275 total cpu time spent up to now is 135.8 secs Computing kpt #: 276 total cpu time spent up to now is 136.3 secs Computing kpt #: 277 total cpu time spent up to now is 136.7 secs Computing kpt #: 278 total cpu time spent up to now is 137.2 secs Computing kpt #: 279 total cpu time spent up to now is 137.7 secs Computing kpt #: 280 total cpu time spent up to now is 138.3 secs Computing kpt #: 281 total cpu time spent up to now is 138.8 secs Computing kpt #: 282 total cpu time spent up to now is 139.4 secs Computing kpt #: 283 total cpu time spent up to now is 140.0 secs Computing kpt #: 284 total cpu time spent up to now is 140.6 secs Computing kpt #: 285 total cpu time spent up to now is 141.1 secs Computing kpt #: 286 total cpu time spent up to now is 141.6 secs Computing kpt #: 287 total cpu time spent up to now is 142.1 secs Computing kpt #: 288 total cpu time spent up to now is 143.0 secs Computing kpt #: 289 total cpu time spent up to now is 143.5 secs Computing kpt #: 290 total cpu time spent up to now is 144.0 secs Computing kpt #: 291 total cpu time spent up to now is 144.5 secs Computing kpt #: 292 total cpu time spent up to now is 145.0 secs Computing kpt #: 293 total cpu time spent up to now is 145.5 secs Computing kpt #: 294 total cpu time spent up to now is 145.9 secs Computing kpt #: 295 total cpu time spent up to now is 146.3 secs Computing kpt #: 296 total cpu time spent up to now is 146.7 secs Computing kpt #: 297 total cpu time spent up to now is 147.2 secs Computing kpt #: 298 total cpu time spent up to now is 147.7 secs Computing kpt #: 299 total cpu time spent up to now is 148.1 secs Computing kpt #: 300 total cpu time spent up to now is 148.6 secs Computing kpt #: 301 total cpu time spent up to now is 149.1 secs Computing kpt #: 302 total cpu time spent up to now is 149.6 secs Computing kpt #: 303 total cpu time spent up to now is 150.0 secs Computing kpt #: 304 total cpu time spent up to now is 150.5 secs Computing kpt #: 305 total cpu time spent up to now is 151.0 secs Computing kpt #: 306 total cpu time spent up to now is 151.5 secs Computing kpt #: 307 total cpu time spent up to now is 151.9 secs Computing kpt #: 308 total cpu time spent up to now is 152.5 secs Computing kpt #: 309 total cpu time spent up to now is 152.9 secs Computing kpt #: 310 total cpu time spent up to now is 153.4 secs Computing kpt #: 311 total cpu time spent up to now is 154.0 secs Computing kpt #: 312 total cpu time spent up to now is 154.5 secs Computing kpt #: 313 total cpu time spent up to now is 155.0 secs Computing kpt #: 314 total cpu time spent up to now is 155.5 secs Computing kpt #: 315 total cpu time spent up to now is 156.1 secs Computing kpt #: 316 total cpu time spent up to now is 156.6 secs Computing kpt #: 317 total cpu time spent up to now is 157.1 secs Computing kpt #: 318 total cpu time spent up to now is 157.7 secs Computing kpt #: 319 total cpu time spent up to now is 158.2 secs ethr = 2.38E-08, avg # of iterations = 20.9 total cpu time spent up to now is 158.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -4.7410 -4.7410 -2.8207 -2.8207 4.8823 4.8823 4.8994 4.8994 4.9345 4.9345 5.9200 5.9200 5.9237 5.9237 6.2781 6.2781 7.5608 7.5608 8.6111 8.6111 8.6329 8.6329 8.8647 8.8647 8.9146 8.9146 8.9268 8.9268 9.2354 9.2354 9.2692 9.2692 9.7274 9.7274 9.8881 9.8881 9.9354 9.9354 10.4341 10.4341 12.1494 12.1494 12.1698 12.1698 12.3462 12.3462 12.8149 12.8149 12.8274 12.8274 k = 0.0128-0.0001-0.0001 ( 2103 PWs) bands (ev): -4.7401 -4.7401 -2.8213 -2.8211 4.8749 4.8888 4.8922 4.9057 4.9340 4.9359 5.9057 5.9092 5.9330 5.9369 6.2771 6.2774 7.5608 7.5616 8.6082 8.6119 8.6256 8.6396 8.8572 8.8679 8.9073 8.9168 8.9273 8.9344 9.2314 9.2404 9.2667 9.2736 9.7258 9.7285 9.8817 9.8937 9.9302 9.9394 10.4341 10.4360 12.1345 12.1534 12.1590 12.1769 12.3372 12.3468 12.7875 12.7978 12.8435 12.8548 k = 0.0256-0.0002-0.0002 ( 2103 PWs) bands (ev): -4.7375 -4.7375 -2.8229 -2.8223 4.8662 4.8833 4.8952 4.9114 4.9345 4.9382 5.8898 5.8931 5.9446 5.9488 6.2746 6.2751 7.5616 7.5632 8.6040 8.6081 8.6199 8.6451 8.8482 8.8639 8.9042 8.9119 8.9344 8.9452 9.2287 9.2461 9.2664 9.2798 9.7235 9.7288 9.8746 9.8980 9.9244 9.9423 10.4358 10.4394 12.1099 12.1282 12.1619 12.1792 12.3224 12.3398 12.7720 12.7804 12.8633 12.8713 k = 0.0385-0.0004-0.0003 ( 2103 PWs) bands (ev): -4.7333 -4.7332 -2.8253 -2.8245 4.8559 4.8730 4.9012 4.9169 4.9361 4.9414 5.8724 5.8755 5.9550 5.9595 6.2706 6.2714 7.5632 7.5657 8.5974 8.5997 8.6167 8.6490 8.8392 8.8541 8.9044 8.9065 8.9422 8.9567 9.2273 9.2524 9.2685 9.2877 9.7209 9.7285 9.8670 9.9001 9.9189 9.9440 10.4392 10.4441 12.0737 12.0891 12.1625 12.1783 12.3058 12.3281 12.7712 12.7793 12.8797 12.8864 k = 0.0513-0.0005-0.0005 ( 2104 PWs) bands (ev): -4.7273 -4.7272 -2.8288 -2.8277 4.8438 4.8607 4.9073 4.9225 4.9389 4.9453 5.8533 5.8563 5.9643 5.9690 6.2651 6.2662 7.5655 7.5689 8.5850 8.5930 8.6131 8.6511 8.8310 8.8428 8.8996 8.9064 8.9507 8.9680 9.2273 9.2588 9.2729 9.2970 9.7181 9.7275 9.8588 9.8979 9.9157 9.9445 10.4439 10.4497 12.0256 12.0375 12.1607 12.1756 12.2901 12.3147 12.7839 12.7927 12.8993 12.9058 k = 0.0641-0.0006-0.0006 ( 2098 PWs) bands (ev): -4.7196 -4.7195 -2.8331 -2.8318 4.8297 4.8464 4.9137 4.9284 4.9429 4.9502 5.8325 5.8355 5.9726 5.9776 6.2584 6.2597 7.5687 7.5729 8.5700 8.5858 8.6077 8.6511 8.8237 8.8327 8.8936 8.9075 8.9597 8.9785 9.2285 9.2655 9.2794 9.3076 9.7152 9.7261 9.8504 9.8914 9.9154 9.9440 10.4495 10.4557 11.9675 11.9762 12.1568 12.1716 12.2754 12.3011 12.8071 12.8167 12.9257 12.9327 k = 0.0769-0.0007-0.0007 ( 2094 PWs) bands (ev): -4.7102 -4.7102 -2.8385 -2.8369 4.8136 4.8299 4.9205 4.9346 4.9480 4.9559 5.8099 5.8128 5.9799 5.9852 6.2505 6.2522 7.5725 7.5776 8.5533 8.5776 8.6003 8.6486 8.8168 8.8258 8.8877 8.9082 8.9687 8.9882 9.2311 9.2728 9.2874 9.3191 9.7124 9.7243 9.8416 9.8827 9.9157 9.9425 10.4555 10.4614 11.9021 11.9084 12.1510 12.1664 12.2613 12.2875 12.8367 12.8468 12.9621 12.9703 k = 0.0897-0.0008-0.0008 ( 2098 PWs) bands (ev): -4.6992 -4.6991 -2.8448 -2.8430 4.7953 4.8113 4.9278 4.9413 4.9543 4.9626 5.7854 5.7882 5.9862 5.9918 6.2416 6.2436 7.5769 7.5828 8.5352 8.5679 8.5910 8.6435 8.8107 8.8225 8.8822 8.9089 8.9774 8.9970 9.2347 9.2807 9.2963 9.3314 9.7097 9.7222 9.8325 9.8732 9.9156 9.9401 10.4612 10.4665 11.8319 11.8369 12.1432 12.1601 12.2468 12.2734 12.8690 12.8789 13.0113 13.0210 k = 0.1026-0.0009-0.0009 ( 2098 PWs) bands (ev): -4.6865 -4.6865 -2.8521 -2.8501 4.7751 4.7908 4.9356 4.9485 4.9617 4.9701 5.7590 5.7618 5.9918 5.9977 6.2320 6.2343 7.5819 7.5887 8.5162 8.5565 8.5805 8.6360 8.8062 8.8218 8.8776 8.9101 8.9857 9.0048 9.2395 9.2895 9.3059 9.3443 9.7073 9.7201 9.8231 9.8634 9.9147 9.9370 10.4664 10.4703 11.7592 11.7634 12.1336 12.1526 12.2315 12.2584 12.9019 12.9113 13.0741 13.0856 k = 0.1154-0.0011-0.0010 ( 2098 PWs) bands (ev): -4.6722 -4.6722 -2.8604 -2.8582 4.7530 4.7685 4.9440 4.9563 4.9701 4.9786 5.7307 5.7335 5.9967 6.0028 6.2217 6.2244 7.5875 7.5951 8.4966 8.5435 8.5691 8.6264 8.8034 8.8229 8.8742 8.9119 8.9935 9.0118 9.2452 9.2991 9.3158 9.3575 9.7049 9.7182 9.8135 9.8539 9.9130 9.9333 10.4703 10.4727 11.6854 11.6894 12.1223 12.1438 12.2151 12.2424 12.9354 12.9441 13.1496 13.1626 k = 0.1282-0.0012-0.0012 ( 2098 PWs) bands (ev): -4.6563 -4.6563 -2.8698 -2.8673 4.7292 4.7444 4.9530 4.9647 4.9795 4.9879 5.7004 5.7034 6.0009 6.0073 6.2110 6.2141 7.5935 7.6020 8.4770 8.5290 8.5570 8.6149 8.8017 8.8252 8.8723 8.9148 9.0007 9.0179 9.2518 9.3093 9.3260 9.3709 9.7024 9.7166 9.8039 9.8449 9.9105 9.9290 10.4724 10.4734 11.6119 11.6159 12.1092 12.1338 12.1975 12.2252 12.9699 12.9782 13.2360 13.2505 k = 0.1410-0.0013-0.0013 ( 2098 PWs) bands (ev): -4.6388 -4.6388 -2.8802 -2.8775 4.7040 4.7190 4.9625 4.9736 4.9898 4.9980 5.6684 5.6714 6.0044 6.0111 6.2001 6.2036 7.6000 7.6093 8.4577 8.5137 8.5444 8.6019 8.8008 8.8279 8.8724 8.9188 9.0072 9.0232 9.2593 9.3199 9.3364 9.3842 9.6995 9.7157 9.7945 9.8367 9.9070 9.9243 10.4708 10.4735 11.5396 11.5436 12.0945 12.1224 12.1787 12.2067 13.0061 13.0142 13.3317 13.3474 k = 0.1538-0.0014-0.0014 ( 2095 PWs) bands (ev): -4.6198 -4.6198 -2.8917 -2.8889 4.6775 4.6923 4.9725 4.9831 5.0008 5.0089 5.6346 5.6377 6.0075 6.0144 6.1890 6.1930 7.6068 7.6170 8.4394 8.4982 8.5311 8.5877 8.8003 8.8304 8.8748 8.9241 9.0131 9.0278 9.2677 9.3308 9.3471 9.3973 9.6960 9.7153 9.7854 9.8296 9.9028 9.9192 10.4662 10.4717 11.4691 11.4734 12.0781 12.1096 12.1587 12.1869 13.0443 13.0525 13.4354 13.4520 k = 0.1667-0.0015-0.0015 ( 2099 PWs) bands (ev): -4.5993 -4.5993 -2.9043 -2.9013 4.6500 4.6646 4.9830 4.9930 5.0126 5.0205 5.5992 5.6023 6.0100 6.0170 6.1781 6.1825 7.6138 7.6248 8.4220 8.4831 8.5171 8.5723 8.7999 8.8322 8.8794 8.9303 9.0183 9.0316 9.2768 9.3415 9.3582 9.4098 9.6917 9.7151 9.7775 9.8240 9.8977 9.9138 10.4587 10.4672 11.4012 11.4060 12.0602 12.0953 12.1375 12.1661 13.0847 13.0932 13.5457 13.5630 k = 0.1795-0.0016-0.0016 ( 2097 PWs) bands (ev): -4.5773 -4.5773 -2.9180 -2.9149 4.6218 4.6362 4.9939 5.0034 5.0250 5.0328 5.5622 5.5655 6.0121 6.0193 6.1674 6.1722 7.6211 7.6330 8.4063 8.4689 8.5022 8.5562 8.7997 8.8332 8.8859 8.9376 9.0227 9.0349 9.2867 9.3518 9.3698 9.4217 9.6868 9.7143 9.7714 9.8198 9.8920 9.9083 10.4480 10.4600 11.3363 11.3419 12.0410 12.0798 12.1155 12.1442 13.1274 13.1364 13.6614 13.6792 k = 0.1923-0.0018-0.0017 ( 2098 PWs) bands (ev): -4.5539 -4.5539 -2.9329 -2.9295 4.5931 4.6073 5.0050 5.0141 5.0380 5.0457 5.5240 5.5273 6.0139 6.0211 6.1569 6.1623 7.6285 7.6412 8.3920 8.4561 8.4864 8.5393 8.7996 8.8336 8.8937 8.9456 9.0264 9.0377 9.2973 9.3613 9.3821 9.4328 9.6812 9.7120 9.7679 9.8173 9.8855 9.9027 10.4340 10.4495 11.2751 11.2816 12.0205 12.0630 12.0925 12.1214 13.1723 13.1821 13.7815 13.7995 k = 0.2051-0.0019-0.0019 ( 2098 PWs) bands (ev): -4.5292 -4.5291 -2.9489 -2.9454 4.5643 4.5781 5.0164 5.0251 5.0515 5.0591 5.4846 5.4880 6.0152 6.0225 6.1469 6.1528 7.6359 7.6495 8.3797 8.4450 8.4698 8.5219 8.7996 8.8337 8.9021 8.9541 9.0291 9.0404 9.3086 9.3699 9.3952 9.4430 9.6753 9.7077 9.7675 9.8163 9.8783 9.8974 10.4166 10.4358 11.2180 11.2257 11.9988 12.0449 12.0690 12.0978 13.2195 13.2300 13.9048 13.9228 k = 0.2179-0.0020-0.0020 ( 2096 PWs) bands (ev): -4.5031 -4.5030 -2.9660 -2.9624 4.5354 4.5490 5.0279 5.0362 5.0654 5.0728 5.4445 5.4479 6.0163 6.0236 6.1373 6.1438 7.6435 7.6580 8.3692 8.4357 8.4524 8.5043 8.7997 8.8335 8.9105 8.9628 9.0306 9.0434 9.3204 9.3774 9.4091 9.4521 9.6691 9.7016 9.7697 9.8169 9.8705 9.8926 10.3957 10.4188 11.1655 11.1744 11.9762 12.0255 12.0450 12.0736 13.2688 13.2802 14.0303 14.0481 k = 0.2308-0.0021-0.0021 ( 2100 PWs) bands (ev): -4.4758 -4.4756 -2.9843 -2.9806 4.5069 4.5202 5.0393 5.0472 5.0795 5.0869 5.4038 5.4072 6.0172 6.0243 6.1282 6.1354 7.6510 7.6663 8.3604 8.4283 8.4342 8.4869 8.7999 8.8331 8.9183 8.9713 9.0309 9.0473 9.3327 9.3838 9.4236 9.4600 9.6627 9.6941 9.7736 9.8188 9.8621 9.8887 10.3715 10.3986 11.1178 11.1278 11.9528 12.0047 12.0209 12.0489 13.3202 13.3325 14.1568 14.1742 k = 0.2436-0.0022-0.0022 ( 2100 PWs) bands (ev): -4.4472 -4.4470 -3.0038 -3.0000 4.4790 4.4920 5.0504 5.0578 5.0938 5.1012 5.3630 5.3665 6.0177 6.0248 6.1198 6.1276 7.6585 7.6746 8.3530 8.4152 8.4227 8.4706 8.8001 8.8325 8.9250 8.9796 9.0303 9.0521 9.3449 9.3893 9.4387 9.4669 9.6562 9.6859 9.7778 9.8220 9.8531 9.8865 10.3442 10.3753 11.0752 11.0861 11.9287 11.9825 11.9971 12.0237 13.3736 13.3867 14.2834 14.3003 k = 0.2564-0.0023-0.0023 ( 2098 PWs) bands (ev): -4.4175 -4.4173 -3.0244 -3.0206 4.4518 4.4645 5.0608 5.0677 5.1082 5.1157 5.3227 5.3262 6.0182 6.0250 6.1120 6.1205 7.6660 7.6828 8.3465 8.3958 8.4181 8.4566 8.8003 8.8317 8.9301 8.9873 9.0292 9.0582 9.3566 9.3944 9.4542 9.4728 9.6497 9.6777 9.7809 9.8263 9.8437 9.8866 10.3144 10.3497 11.0376 11.0491 11.9042 11.9587 11.9739 11.9984 13.4287 13.4427 14.4089 14.4252 k = 0.2692-0.0025-0.0024 ( 2096 PWs) bands (ev): -4.3868 -4.3865 -3.0462 -3.0424 4.4256 4.4379 5.0698 5.0761 5.1226 5.1300 5.2837 5.2873 6.0184 6.0251 6.1049 6.1141 7.6733 7.6909 8.3398 8.3757 8.4139 8.4472 8.8004 8.8306 8.9331 8.9940 9.0283 9.0653 9.3665 9.3997 9.4694 9.4783 9.6431 9.6697 9.7820 9.8299 9.8356 9.8896 10.2825 10.3222 11.0048 11.0166 11.8794 11.9338 11.9511 11.9730 13.4857 13.5005 14.5323 14.5480 k = 0.2821-0.0026-0.0026 ( 2094 PWs) bands (ev): -4.3550 -4.3547 -3.0691 -3.0653 4.4006 4.4125 5.0762 5.0815 5.1369 5.1442 5.2476 5.2513 6.0185 6.0251 6.0984 6.1083 7.6807 7.6990 8.3313 8.3553 8.4099 8.4439 8.8003 8.8292 8.9340 8.9984 9.0291 9.0735 9.3729 9.4060 9.4796 9.4884 9.6363 9.6624 9.7804 9.8221 9.8396 9.8956 10.2493 10.2938 10.9764 10.9882 11.8546 11.9083 11.9286 11.9477 13.5442 13.5599 14.6524 14.6677 k = 0.2949-0.0027-0.0027 ( 2092 PWs) bands (ev): -4.3224 -4.3219 -3.0931 -3.0893 4.3770 4.3884 5.0775 5.0815 5.1509 5.1579 5.2170 5.2210 6.0185 6.0250 6.0926 6.1031 7.6879 7.7067 8.3198 8.3345 8.4080 8.4462 8.8000 8.8275 8.9330 8.9993 9.0332 9.0822 9.3751 9.4131 9.4844 9.5037 9.6293 9.6561 9.7763 9.8115 9.8468 9.9044 10.2156 10.2653 10.9520 10.9635 11.8298 11.8824 11.9063 11.9226 13.6044 13.6207 14.7679 14.7831 k = 0.3077-0.0028-0.0028 ( 2095 PWs) bands (ev): -4.2889 -4.2884 -3.1182 -3.1144 4.3548 4.3658 5.0698 5.0721 5.1646 5.1705 5.1966 5.2004 6.0185 6.0249 6.0873 6.0986 7.6949 7.7143 8.3049 8.3136 8.4100 8.4524 8.7993 8.8254 8.9302 8.9970 9.0403 9.0914 9.3733 9.4185 9.4894 9.5191 9.6223 9.6512 9.7701 9.8008 9.8546 9.9154 10.1820 10.2377 10.9311 10.9421 11.8054 11.8566 11.8841 11.8979 13.6660 13.6831 14.8769 14.8925 k = 0.3205-0.0029-0.0029 ( 2094 PWs) bands (ev): -4.2547 -4.2541 -3.1443 -3.1406 4.3343 4.3448 5.0508 5.0518 5.1775 5.1786 5.1913 5.1924 6.0185 6.0249 6.0828 6.0946 7.7019 7.7216 8.2872 8.2929 8.4161 8.4618 8.7983 8.8228 8.9263 8.9930 9.0492 9.1006 9.3680 9.4197 9.4962 9.5336 9.6161 9.6480 9.7625 9.7905 9.8623 9.9279 10.1494 10.2118 10.9133 10.9236 11.7814 11.8311 11.8623 11.8737 13.7289 13.7467 14.9770 14.9936 k = 0.3333-0.0031-0.0030 ( 2094 PWs) bands (ev): -4.2199 -4.2192 -3.1714 -3.1677 4.3155 4.3255 5.0231 5.0237 5.1815 5.1886 5.1932 5.2014 6.0185 6.0250 6.0787 6.0910 7.7088 7.7288 8.2677 8.2726 8.4256 8.4738 8.7970 8.8198 8.9215 8.9883 9.0589 9.1097 9.3596 9.4150 9.5054 9.5464 9.6116 9.6469 9.7541 9.7807 9.8695 9.9413 10.1183 10.1883 10.8980 10.9076 11.7582 11.8060 11.8408 11.8503 13.7933 13.8117 15.0644 15.0827 k = 0.3462-0.0032-0.0031 ( 2090 PWs) bands (ev): -4.1846 -4.1839 -3.1994 -3.1957 4.2985 4.3079 4.9910 4.9917 5.1869 5.1948 5.2037 5.2127 6.0186 6.0253 6.0752 6.0879 7.7156 7.7358 8.2473 8.2525 8.4381 8.4881 8.7952 8.8164 8.9165 8.9836 9.0690 9.1184 9.3478 9.4041 9.5162 9.5563 9.6095 9.6485 9.7453 9.7718 9.8759 9.9547 10.0897 10.1677 10.8850 10.8936 11.7358 11.7816 11.8199 11.8277 13.8588 13.8780 15.1348 15.1553 k = 0.3590-0.0033-0.0033 ( 2094 PWs) bands (ev): -4.1490 -4.1482 -3.2281 -3.2245 4.2832 4.2921 4.9578 4.9585 5.1941 5.2018 5.2149 5.2237 6.0189 6.0257 6.0721 6.0851 7.7223 7.7424 8.2267 8.2326 8.4528 8.5041 8.7927 8.8123 8.9115 8.9794 9.0791 9.1265 9.3326 9.3876 9.5272 9.5626 9.6107 9.6534 9.7368 9.7636 9.8813 9.9673 10.0642 10.1503 10.8739 10.8816 11.7146 11.7579 11.7997 11.8062 13.9257 13.9454 15.1839 15.2069 k = 0.3718-0.0034-0.0034 ( 2090 PWs) bands (ev): -4.1133 -4.1124 -3.2574 -3.2539 4.2699 4.2781 4.9250 4.9257 5.2023 5.2097 5.2255 5.2341 6.0194 6.0264 6.0694 6.0825 7.7291 7.7489 8.2065 8.2131 8.4696 8.5219 8.7897 8.8079 8.9070 8.9760 9.0891 9.1339 9.3142 9.3666 9.5370 9.5658 9.6153 9.6614 9.7292 9.7566 9.8853 9.9771 10.0438 10.1362 10.8644 10.8712 11.6946 11.7353 11.7805 11.7858 13.9936 14.0140 15.2098 15.2348 k = 0.3846-0.0035-0.0035 ( 2093 PWs) bands (ev): -4.0776 -4.0766 -3.2871 -3.2838 4.2583 4.2659 4.8934 4.8940 5.2106 5.2177 5.2352 5.2436 6.0201 6.0274 6.0670 6.0801 7.7357 7.7550 8.1871 8.1942 8.4879 8.5409 8.7859 8.8029 8.9035 8.9736 9.0987 9.1403 9.2926 9.3418 9.5450 9.5670 9.6226 9.6712 9.7230 9.7505 9.8876 9.9794 10.0327 10.1253 10.8563 10.8622 11.6761 11.7138 11.7623 11.7668 14.0627 14.0837 15.2132 15.2396 k = 0.3974-0.0036-0.0036 ( 2093 PWs) bands (ev): -4.0422 -4.0412 -3.3171 -3.3139 4.2485 4.2553 4.8637 4.8643 5.2187 5.2255 5.2441 5.2521 6.0211 6.0285 6.0649 6.0778 7.7423 7.7608 8.1687 8.1761 8.5075 8.5608 8.7812 8.7976 8.9014 8.9727 9.1078 9.1455 9.2686 9.3143 9.5510 9.5673 9.6320 9.6810 9.7191 9.7458 9.8884 9.9711 10.0338 10.1172 10.8494 10.8545 11.6592 11.6937 11.7454 11.7493 14.1329 14.1544 15.1969 15.2241 k = 0.4103-0.0038-0.0037 ( 2090 PWs) bands (ev): -4.0075 -4.0065 -3.3469 -3.3440 4.2403 4.2464 4.8364 4.8369 5.2264 5.2327 5.2520 5.2595 6.0223 6.0298 6.0631 6.0756 7.7488 7.7662 8.1516 8.1591 8.5280 8.5810 8.7757 8.7919 8.9012 8.9734 9.1161 9.1491 9.2434 9.2852 9.5554 9.5674 9.6425 9.6881 9.7191 9.7427 9.8876 9.9575 10.0418 10.1115 10.8436 10.8479 11.6441 11.6752 11.7300 11.7335 14.2041 14.2262 15.1645 15.1922 k = 0.4231-0.0039-0.0038 ( 2096 PWs) bands (ev): -3.9740 -3.9729 -3.3762 -3.3735 4.2337 4.2391 4.8119 4.8122 5.2335 5.2393 5.2590 5.2659 6.0237 6.0311 6.0615 6.0734 7.7550 7.7710 8.1360 8.1434 8.5488 8.6010 8.7694 8.7857 8.9032 8.9755 9.1230 9.1503 9.2186 9.2552 9.5587 9.5675 9.6528 9.6906 9.7234 9.7419 9.8854 9.9430 10.0515 10.1078 10.8388 10.8423 11.6311 11.6583 11.7163 11.7193 14.2762 14.2988 15.1196 15.1475 k = 0.4359-0.0040-0.0040 ( 2098 PWs) bands (ev): -3.9421 -3.9410 -3.4043 -3.4019 4.2286 4.2331 4.7904 4.7906 5.2398 5.2450 5.2650 5.2711 6.0253 6.0324 6.0602 6.0712 7.7610 7.7752 8.1223 8.1293 8.5697 8.6199 8.7625 8.7794 8.9080 8.9792 9.1268 9.1482 9.1977 9.2257 9.5611 9.5676 9.6621 9.6900 9.7292 9.7446 9.8824 9.9294 10.0613 10.1053 10.8348 10.8377 11.6201 11.6433 11.7044 11.7070 14.3491 14.3723 15.0654 15.0931 k = 0.4487-0.0041-0.0041 ( 2098 PWs) bands (ev): -3.9128 -3.9118 -3.4305 -3.4283 4.2247 4.2284 4.7724 4.7725 5.2453 5.2497 5.2700 5.2753 6.0270 6.0335 6.0594 6.0690 7.7665 7.7785 8.1108 8.1170 8.5902 8.6367 8.7556 8.7728 8.9157 8.9837 9.1221 9.1451 9.1847 9.1983 9.5631 9.5678 9.6693 9.6885 9.7346 9.7501 9.8793 9.9170 10.0703 10.1036 10.8317 10.8340 11.6114 11.6303 11.6945 11.6967 14.4227 14.4464 15.0042 15.0317 k = 0.4615-0.0042-0.0042 ( 2101 PWs) bands (ev): -3.8873 -3.8864 -3.4535 -3.4517 4.2221 4.2249 4.7580 4.7581 5.2498 5.2533 5.2741 5.2782 6.0288 6.0343 6.0590 6.0668 7.7714 7.7809 8.1018 8.1068 8.6095 8.6500 8.7494 8.7660 8.9265 8.9879 9.1080 9.1415 9.1760 9.1795 9.5647 9.5680 9.6744 9.6867 9.7403 9.7557 9.8768 9.9058 10.0783 10.1022 10.8294 10.8311 11.6051 11.6195 11.6868 11.6885 14.4967 14.5209 14.9382 14.9653 k = 0.4744-0.0043-0.0043 ( 2103 PWs) bands (ev): -3.8670 -3.8663 -3.4718 -3.4705 4.2204 4.2223 4.7475 4.7476 5.2533 5.2557 5.2773 5.2801 6.0305 6.0345 6.0591 6.0648 7.7756 7.7821 8.0955 8.0991 8.6272 8.6580 8.7453 8.7593 8.9400 8.9889 9.0948 9.1288 9.1681 9.1757 9.5660 9.5680 9.6777 9.6850 9.7466 9.7593 9.8760 9.8961 10.0850 10.1004 10.8279 10.8290 11.6013 11.6109 11.6813 11.6824 14.5709 14.5955 14.8690 14.8956 k = 0.4872-0.0045-0.0044 ( 2102 PWs) bands (ev): -3.8536 -3.8532 -3.4837 -3.4830 4.2196 4.2206 4.7412 4.7412 5.2557 5.2569 5.2795 5.2809 6.0321 6.0342 6.0599 6.0628 7.7789 7.7823 8.0921 8.0939 8.6423 8.6593 8.7446 8.7528 8.9556 8.9834 9.0905 9.1113 9.1684 9.1731 9.5669 9.5679 9.6800 9.6834 9.7527 9.7599 9.8775 9.8879 10.0906 10.0981 10.8271 10.8277 11.5999 11.6048 11.6781 11.6787 14.6443 14.6686 14.7990 14.8243 k = 0.5000-0.0046-0.0045 ( 2104 PWs) bands (ev): -3.8488 -3.8488 -3.4876 -3.4876 4.2197 4.2197 4.7391 4.7391 5.2569 5.2569 5.2807 5.2807 6.0333 6.0333 6.0612 6.0612 7.7812 7.7812 8.0915 8.0915 8.6535 8.6535 8.7475 8.7475 8.9712 8.9712 9.0969 9.0969 9.1706 9.1706 9.5675 9.5675 9.6817 9.6817 9.7574 9.7574 9.8816 9.8816 10.0949 10.0949 10.8270 10.8270 11.6011 11.6011 11.6772 11.6772 14.7086 14.7086 14.7603 14.7603 k = 0.5000-0.0046-0.0045 ( 2104 PWs) bands (ev): -3.8488 -3.8488 -3.4876 -3.4876 4.2197 4.2197 4.7391 4.7391 5.2569 5.2569 5.2807 5.2807 6.0333 6.0333 6.0612 6.0612 7.7812 7.7812 8.0915 8.0915 8.6535 8.6535 8.7475 8.7475 8.9712 8.9712 9.0969 9.0969 9.1706 9.1706 9.5675 9.5675 9.6817 9.6817 9.7574 9.7574 9.8816 9.8816 10.0949 10.0949 10.8270 10.8270 11.6011 11.6011 11.6772 11.6772 14.7086 14.7086 14.7603 14.7603 k = 0.5000 0.0045-0.0137 ( 2104 PWs) bands (ev): -3.8483 -3.8482 -3.4874 -3.4873 4.2182 4.2185 4.7341 4.7345 5.2594 5.2598 5.2813 5.2815 6.0329 6.0337 6.0613 6.0617 7.7815 7.7821 8.0915 8.0927 8.6524 8.6549 8.7443 8.7499 8.9701 8.9724 9.0957 9.0974 9.1688 9.1706 9.5663 9.5681 9.6799 9.6831 9.7587 9.7589 9.8795 9.8818 10.0939 10.0944 10.8233 10.8298 11.5989 11.6026 11.6747 11.6790 14.7114 14.7133 14.7638 14.7657 k = 0.5000 0.0136-0.0229 ( 2106 PWs) bands (ev): -3.8467 -3.8465 -3.4865 -3.4864 4.2141 4.2146 4.7200 4.7208 5.2669 5.2675 5.2834 5.2839 6.0325 6.0341 6.0622 6.0630 7.7831 7.7842 8.0927 8.0951 8.6516 8.6565 8.7403 8.7514 8.9692 8.9739 9.0938 9.0971 9.1653 9.1687 9.5643 9.5677 9.6778 9.6840 9.7626 9.7629 9.8756 9.8803 10.0916 10.0926 10.8186 10.8314 11.5961 11.6033 11.6715 11.6801 14.7217 14.7254 14.7761 14.7799 k = 0.5000 0.0227-0.0321 ( 2110 PWs) bands (ev): -3.8440 -3.8437 -3.4851 -3.4849 4.2073 4.2081 4.6979 4.6990 5.2781 5.2785 5.2870 5.2882 6.0321 6.0345 6.0638 6.0650 7.7860 7.7877 8.0950 8.0986 8.6509 8.6582 8.7356 8.7521 8.9685 8.9755 9.0913 9.0957 9.1603 9.1652 9.5618 9.5664 9.6752 9.6842 9.7691 9.7695 9.8702 9.8771 10.0878 10.0894 10.8125 10.8315 11.5929 11.6034 11.6678 11.6806 14.7393 14.7446 14.7971 14.8026 k = 0.5000 0.0318-0.0412 ( 2102 PWs) bands (ev): -3.8402 -3.8398 -3.4832 -3.4829 4.1982 4.1993 4.6692 4.6706 5.2886 5.2894 5.2942 5.2971 6.0319 6.0350 6.0663 6.0678 7.7903 7.7925 8.0987 8.1034 8.6506 8.6600 8.7302 8.7519 8.9681 8.9774 9.0883 9.0933 9.1543 9.1603 9.5587 9.5641 9.6722 9.6836 9.7779 9.7784 9.8636 9.8728 10.0829 10.0852 10.8049 10.8295 11.5898 11.6032 11.6638 11.6809 14.7642 14.7709 14.8265 14.8336 k = 0.5000 0.0409-0.0504 ( 2102 PWs) bands (ev): -3.8353 -3.8348 -3.4806 -3.4803 4.1869 4.1882 4.6351 4.6368 5.2954 5.2958 5.3082 5.3112 6.0319 6.0358 6.0693 6.0713 7.7957 7.7984 8.1034 8.1093 8.6502 8.6617 8.7240 8.7507 8.9680 8.9796 9.0849 9.0895 9.1476 9.1542 9.5551 9.5608 9.6684 9.6819 9.7882 9.7887 9.8564 9.8678 10.0767 10.0798 10.7950 10.8247 11.5872 11.6027 11.6596 11.6812 14.7961 14.8039 14.8639 14.8725 k = 0.5000 0.0500-0.0596 ( 2096 PWs) bands (ev): -3.8293 -3.8288 -3.4775 -3.4771 4.1736 4.1752 4.5971 4.5990 5.3020 5.3022 5.3228 5.3260 6.0324 6.0369 6.0731 6.0755 7.8023 7.8056 8.1092 8.1163 8.6499 8.6633 8.7173 8.7486 8.9683 8.9822 9.0811 9.0842 9.1409 9.1474 9.5511 9.5565 9.6639 9.6793 9.7989 9.7990 9.8499 9.8638 10.0694 10.0737 10.7824 10.8164 11.5855 11.6019 11.6555 11.6821 14.8346 14.8433 14.9088 14.9187 k = 0.5000 0.0591-0.0688 ( 2102 PWs) bands (ev): -3.8224 -3.8217 -3.4739 -3.4734 4.1587 4.1604 4.5560 4.5581 5.3089 5.3090 5.3362 5.3396 6.0334 6.0385 6.0775 6.0803 7.8099 7.8137 8.1161 8.1244 8.6494 8.6645 8.7099 8.7455 8.9688 8.9850 9.0769 9.0772 9.1344 9.1400 9.5464 9.5510 9.6587 9.6757 9.8063 9.8067 9.8470 9.8631 10.0612 10.0668 10.7664 10.8039 11.5848 11.6007 11.6521 11.6841 14.8793 14.8889 14.9606 14.9718 k = 0.5000 0.0682-0.0779 ( 2102 PWs) bands (ev): -3.8143 -3.8136 -3.4698 -3.4692 4.1423 4.1443 4.5128 4.5151 5.3161 5.3161 5.3473 5.3510 6.0352 6.0408 6.0825 6.0856 7.8187 7.8230 8.1240 8.1334 8.6486 8.6652 8.7021 8.7414 8.9696 8.9881 9.0690 9.0728 9.1287 9.1325 9.5412 9.5445 9.6527 9.6711 9.8070 9.8076 9.8521 9.8691 10.0522 10.0597 10.7468 10.7868 11.5846 11.5987 11.6503 11.6882 14.9299 14.9401 15.0187 15.0311 k = 0.5000 0.0773-0.0871 ( 2104 PWs) bands (ev): -3.8053 -3.8044 -3.4651 -3.4645 4.1248 4.1271 4.4680 4.4705 5.3233 5.3234 5.3557 5.3596 6.0377 6.0438 6.0880 6.0915 7.8283 7.8332 8.1328 8.1434 8.6475 8.6653 8.6938 8.7363 8.9704 8.9908 9.0600 9.0687 9.1237 9.1253 9.5354 9.5369 9.6461 9.6658 9.8009 9.8029 9.8639 9.8815 10.0425 10.0526 10.7233 10.7649 11.5836 11.5953 11.6514 11.6949 14.9856 14.9965 15.0823 15.0960 k = 0.5000 0.0863-0.0963 ( 2104 PWs) bands (ev): -3.7953 -3.7943 -3.4600 -3.4593 4.1065 4.1090 4.4223 4.4250 5.3305 5.3306 5.3607 5.3648 6.0412 6.0476 6.0939 6.0977 7.8389 7.8443 8.1426 8.1542 8.6458 8.6647 8.6852 8.7303 8.9707 8.9924 9.0513 9.0649 9.1189 9.1196 9.5284 9.5290 9.6389 9.6596 9.7921 9.7947 9.8779 9.8975 10.0326 10.0462 10.6958 10.7382 11.5804 11.5900 11.6568 11.7046 15.0460 15.0574 15.1507 15.1658 k = 0.5000 0.0954-0.1055 ( 2100 PWs) bands (ev): -3.7843 -3.7833 -3.4544 -3.4537 4.0877 4.0904 4.3761 4.3789 5.3376 5.3376 5.3622 5.3665 6.0455 6.0522 6.1000 6.1041 7.8504 7.8563 8.1533 8.1659 8.6435 8.6635 8.6766 8.7234 8.9700 8.9915 9.0445 9.0616 9.1138 9.1165 9.5190 9.5221 9.6312 9.6526 9.7825 9.7849 9.8916 9.9149 10.0227 10.0410 10.6646 10.7070 11.5740 11.5824 11.6669 11.7172 15.1101 15.1221 15.2231 15.2397 k = 0.5000 0.1045-0.1147 ( 2102 PWs) bands (ev): -3.7725 -3.7714 -3.4483 -3.4476 4.0686 4.0715 4.3298 4.3327 5.3441 5.3442 5.3601 5.3645 6.0506 6.0574 6.1063 6.1107 7.8626 7.8689 8.1646 8.1782 8.6401 8.6615 8.6682 8.7157 8.9678 8.9863 9.0407 9.0584 9.1107 9.1146 9.5087 9.5147 9.6230 9.6449 9.7727 9.7743 9.9032 9.9319 10.0138 10.0381 10.6299 10.6716 11.5645 11.5726 11.6809 11.7322 15.1769 15.1894 15.2985 15.3168 k = 0.5000 0.1136-0.1238 ( 2108 PWs) bands (ev): -3.7597 -3.7585 -3.4419 -3.4410 4.0495 4.0526 4.2836 4.2867 5.3496 5.3500 5.3546 5.3594 6.0563 6.0630 6.1126 6.1172 7.8754 7.8822 8.1765 8.1909 8.6354 8.6587 8.6603 8.7070 8.9635 8.9771 9.0396 9.0550 9.1106 9.1147 9.4978 9.5068 9.6145 9.6364 9.7630 9.7635 9.9114 9.9460 10.0077 10.0385 10.5921 10.6328 11.5522 11.5603 11.6976 11.7490 15.2450 15.2580 15.3755 15.3959 k = 0.5000 0.1227-0.1330 ( 2110 PWs) bands (ev): -3.7462 -3.7449 -3.4350 -3.4341 4.0306 4.0339 4.2380 4.2412 5.3445 5.3476 5.3564 5.3575 6.0624 6.0690 6.1188 6.1237 7.8889 7.8962 8.1889 8.2040 8.6289 8.6536 8.6553 8.6978 8.9573 8.9650 9.0394 9.0509 9.1140 9.1173 9.4862 9.4984 9.6058 9.6276 9.7526 9.7535 9.9154 9.9530 10.0084 10.0429 10.5517 10.5910 11.5372 11.5455 11.7158 11.7668 15.3123 15.3260 15.4515 15.4748 k = 0.5000 0.1318-0.1422 ( 2108 PWs) bands (ev): -3.7318 -3.7304 -3.4278 -3.4268 4.0122 4.0156 4.1930 4.1965 5.3320 5.3355 5.3614 5.3618 6.0686 6.0749 6.1248 6.1299 7.9029 7.9107 8.2016 8.2173 8.6210 8.6480 8.6511 8.6882 8.9492 8.9514 9.0383 9.0459 9.1207 9.1230 9.4744 9.4899 9.5970 9.6182 9.7419 9.7444 9.9150 9.9505 10.0181 10.0511 10.5092 10.5469 11.5197 11.5283 11.7344 11.7847 15.3763 15.3906 15.5208 15.5484 k = 0.5000 0.1409-0.1514 ( 2114 PWs) bands (ev): -3.7167 -3.7153 -3.4202 -3.4192 3.9944 3.9981 4.1491 4.1526 5.3162 5.3198 5.3658 5.3660 6.0746 6.0806 6.1304 6.1357 7.9172 7.9255 8.2144 8.2304 8.6118 8.6431 8.6463 8.6781 8.9369 8.9394 9.0355 9.0401 9.1302 9.1315 9.4622 9.4810 9.5881 9.6085 9.7313 9.7354 9.9110 9.9423 10.0329 10.0622 10.4651 10.5011 11.4996 11.5084 11.7523 11.8017 15.4333 15.4481 15.5689 15.6013 k = 0.5000 0.1500-0.1605 ( 2112 PWs) bands (ev): -3.7009 -3.6994 -3.4123 -3.4113 3.9775 3.9813 4.1063 4.1100 5.2978 5.3012 5.3695 5.3696 6.0801 6.0858 6.1355 6.1410 7.9320 7.9407 8.2272 8.2432 8.6020 8.6388 8.6407 8.6682 8.9220 8.9282 9.0312 9.0338 9.1416 9.1426 9.4500 9.4720 9.5795 9.5985 9.7210 9.7268 9.9046 9.9315 10.0495 10.0751 10.4199 10.4541 11.4770 11.4859 11.7686 11.8172 15.4797 15.4947 15.5759 15.6069 k = 0.5000 0.1591-0.1697 ( 2114 PWs) bands (ev): -3.6844 -3.6828 -3.4042 -3.4031 3.9616 3.9656 4.0648 4.0687 5.2768 5.2801 5.3726 5.3726 6.0849 6.0901 6.1399 6.1455 7.9468 7.9560 8.2398 8.2553 8.5921 8.6339 8.6346 8.6589 8.9071 8.9161 9.0256 9.0273 9.1543 9.1554 9.4379 9.4628 9.5712 9.5884 9.7108 9.7184 9.8965 9.9196 10.0664 10.0888 10.3740 10.4065 11.4516 11.4606 11.7823 11.8300 15.5128 15.5271 15.5508 15.5762 k = 0.5000 0.1682-0.1789 ( 2112 PWs) bands (ev): -3.6674 -3.6657 -3.3958 -3.3946 3.9469 3.9511 4.0249 4.0289 5.2537 5.2568 5.3749 5.3751 6.0887 6.0933 6.1435 6.1493 7.9620 7.9716 8.2518 8.2665 8.5823 8.6256 8.6304 8.6507 8.8924 8.9031 9.0191 9.0206 9.1676 9.1693 9.4258 9.4536 9.5635 9.5783 9.7010 9.7102 9.8873 9.9071 10.0828 10.1026 10.3279 10.3588 11.4236 11.4325 11.7926 11.8395 15.5120 15.5248 15.5461 15.5509 k = 0.5000 0.1773-0.1881 ( 2114 PWs) bands (ev): -3.6498 -3.6481 -3.3872 -3.3860 3.9335 3.9379 3.9866 3.9908 5.2287 5.2316 5.3766 5.3769 6.0912 6.0952 6.1462 6.1521 7.9771 7.9873 8.2630 8.2763 8.5728 8.6157 8.6262 8.6439 8.8781 8.8896 9.0121 9.0140 9.1808 9.1838 9.4139 9.4443 9.5565 9.5684 9.6915 9.7022 9.8776 9.8944 10.0983 10.1160 10.2821 10.3113 11.3928 11.4015 11.7987 11.8450 15.4774 15.4938 15.5538 15.5640 k = 0.5000 0.1864-0.1972 ( 2112 PWs) bands (ev): -3.6317 -3.6299 -3.3784 -3.3772 3.9214 3.9262 3.9501 3.9546 5.2021 5.2047 5.3777 5.3781 6.0922 6.0956 6.1479 6.1539 7.9923 8.0029 8.2731 8.2843 8.5640 8.6048 8.6218 8.6383 8.8647 8.8759 9.0048 9.0074 9.1933 9.1982 9.4021 9.4348 9.5507 9.5589 9.6824 9.6946 9.8676 9.8816 10.1128 10.1287 10.2369 10.2646 11.3593 11.3678 11.8000 11.8458 15.4485 15.4633 15.5648 15.5745 k = 0.5000 0.1955-0.2064 ( 2110 PWs) bands (ev): -3.6132 -3.6114 -3.3694 -3.3682 3.9100 3.9149 3.9167 3.9214 5.1741 5.1765 5.3782 5.3786 6.0915 6.0943 6.1484 6.1545 8.0072 8.0185 8.2819 8.2903 8.5560 8.5932 8.6171 8.6336 8.8521 8.8621 8.9975 9.0011 9.2047 9.2120 9.3902 9.4250 9.5463 9.5501 9.6738 9.6873 9.8575 9.8688 10.1256 10.1401 10.1933 10.2193 11.3231 11.3314 11.7962 11.8416 15.4278 15.4409 15.5771 15.5862 k = 0.5000 0.2046-0.2156 ( 2122 PWs) bands (ev): -3.5943 -3.5925 -3.3604 -3.3591 3.8831 3.8863 3.9041 3.9077 5.1450 5.1472 5.3780 5.3786 6.0889 6.0911 6.1477 6.1537 8.0217 8.0336 8.2888 8.2937 8.5487 8.5813 8.6120 8.6295 8.8408 8.8484 8.9903 8.9949 9.2144 9.2246 9.3782 9.4149 9.5421 9.5434 9.6658 9.6804 9.8474 9.8560 10.1311 10.1473 10.1567 10.1783 11.2845 11.2924 11.7868 11.8318 15.4167 15.4282 15.5932 15.6015 k = 0.5000 0.2137-0.2248 ( 2120 PWs) bands (ev): -3.5751 -3.5733 -3.3512 -3.3499 3.8528 3.8566 3.8968 3.9010 5.1150 5.1169 5.3775 5.3782 6.0843 6.0859 6.1456 6.1517 8.0359 8.0484 8.2938 8.2946 8.5424 8.5696 8.6067 8.6260 8.8309 8.8353 8.9836 8.9892 9.2221 9.2357 9.3660 9.4043 9.5354 9.5426 9.6589 9.6742 9.8376 9.8434 10.1018 10.1250 10.1553 10.1673 11.2435 11.2512 11.7718 11.8166 15.4158 15.4258 15.6146 15.6223 k = 0.5000 0.2227-0.2339 ( 2118 PWs) bands (ev): -3.5557 -3.5538 -3.3420 -3.3407 3.8248 3.8288 3.8918 3.8963 5.0844 5.0860 5.3764 5.3772 6.0776 6.0785 6.1421 6.1482 8.0494 8.0627 8.2929 8.2966 8.5367 8.5581 8.6010 8.6229 8.8227 8.8230 8.9774 8.9837 9.2274 9.2445 9.3532 9.3932 9.5304 9.5438 9.6531 9.6689 9.8281 9.8310 10.0626 10.0853 10.1642 10.1743 11.2005 11.2078 11.7512 11.7958 15.4254 15.4342 15.6423 15.6495 k = 0.5000 0.2318-0.2431 ( 2114 PWs) bands (ev): -3.5361 -3.5342 -3.3328 -3.3315 3.7991 3.8033 3.8888 3.8935 5.0532 5.0546 5.3749 5.3758 6.0686 6.0689 6.1371 6.1431 8.0621 8.0762 8.2886 8.2970 8.5317 8.5472 8.5950 8.6203 8.8117 8.8163 8.9720 8.9786 9.2303 9.2506 9.3398 9.3813 9.5274 9.5471 9.6487 9.6646 9.8188 9.8192 10.0240 10.0459 10.1730 10.1817 11.1557 11.1627 11.7252 11.7697 15.4457 15.4532 15.6768 15.6836 k = 0.5000 0.2409-0.2523 ( 2116 PWs) bands (ev): -3.5165 -3.5145 -3.3236 -3.3223 3.7759 3.7801 3.8878 3.8926 5.0217 5.0229 5.3730 5.3740 6.0569 6.0572 6.1305 6.1364 8.0737 8.0886 8.2820 8.2949 8.5267 8.5365 8.5889 8.6180 8.8017 8.8117 8.9672 8.9739 9.2307 9.2537 9.3257 9.3685 9.5264 9.5521 9.6460 9.6614 9.8068 9.8108 9.9871 10.0081 10.1810 10.1884 11.1094 11.1161 11.6941 11.7387 15.4764 15.4827 15.7184 15.7248 k = 0.5000 0.2500-0.2615 ( 2116 PWs) bands (ev): -3.4967 -3.4948 -3.3145 -3.3132 3.7551 3.7595 3.8889 3.8939 4.9900 4.9910 5.3707 5.3718 6.0425 6.0434 6.1222 6.1280 8.0840 8.0997 8.2733 8.2903 8.5217 8.5264 8.5828 8.6163 8.7932 8.8090 8.9632 8.9694 9.2288 9.2535 9.3107 9.3549 9.5275 9.5585 9.6450 9.6597 9.7952 9.8034 9.9521 9.9723 10.1879 10.1941 11.0619 11.0683 11.6586 11.7031 15.5173 15.5225 15.7670 15.7731 k = 0.5000 0.2591-0.2706 ( 2120 PWs) bands (ev): -3.4771 -3.4751 -3.3054 -3.3041 3.7370 3.7414 3.8921 3.8972 4.9583 4.9591 5.3681 5.3693 6.0256 6.0271 6.1122 6.1179 8.0928 8.1092 8.2629 8.2833 8.5164 8.5168 8.5770 8.6151 8.7864 8.8081 8.9597 8.9652 9.2247 9.2502 9.2948 9.3405 9.5305 9.5656 9.6460 9.6596 9.7840 9.7970 9.9192 9.9385 10.1937 10.1988 11.0135 11.0197 11.6190 11.6636 15.5677 15.5719 15.8225 15.8284 k = 0.5000 0.2682-0.2798 ( 2124 PWs) bands (ev): -3.4575 -3.4555 -3.2965 -3.2952 3.7215 3.7259 3.8975 3.9026 4.9267 4.9273 5.3652 5.3665 6.0063 6.0083 6.1004 6.1060 8.0999 8.1169 8.2511 8.2742 8.5074 8.5106 8.5719 8.6145 8.7814 8.8090 8.9566 8.9611 9.2188 9.2441 9.2783 9.3254 9.5351 9.5729 9.6490 9.6612 9.7732 9.7920 9.8886 9.9070 10.1986 10.2026 10.9646 10.9707 11.5760 11.6207 15.6272 15.6304 15.8847 15.8903 k = 0.5000 0.2773-0.2890 ( 2128 PWs) bands (ev): -3.4380 -3.4361 -3.2877 -3.2864 3.7086 3.7130 3.9049 3.9102 4.8953 4.8957 5.3621 5.3635 5.9844 5.9870 6.0868 6.0923 8.1049 8.1223 8.2383 8.2633 8.4982 8.5043 8.5677 8.6146 8.7783 8.8113 8.9537 8.9569 9.2112 9.2356 9.2613 9.3100 9.5406 9.5798 9.6539 9.6644 9.7627 9.7885 9.8606 9.8779 10.2026 10.2055 10.9155 10.9215 11.5303 11.5752 15.6951 15.6974 15.9530 15.9585 k = 0.5000 0.2864-0.2982 ( 2124 PWs) bands (ev): -3.4188 -3.4169 -3.2790 -3.2778 3.6984 3.7028 3.9145 3.9199 4.8643 4.8644 5.3588 5.3603 5.9602 5.9632 6.0715 6.0768 8.1079 8.1253 8.2249 8.2509 8.4893 8.4974 8.5650 8.6158 8.7771 8.8153 8.9506 8.9526 9.2024 9.2252 9.2443 9.2944 9.5465 9.5855 9.6603 9.6689 9.7529 9.7870 9.8357 9.8515 10.2058 10.2075 10.8665 10.8726 11.4825 11.5275 15.7707 15.7721 16.0272 16.0325 k = 0.5000 0.2955-0.3073 ( 2126 PWs) bands (ev): -3.3999 -3.3980 -3.2706 -3.2694 3.6909 3.6953 3.9263 3.9317 4.8336 4.8337 5.3553 5.3568 5.9335 5.9370 6.0543 6.0595 8.1086 8.1255 8.2112 8.2373 8.4804 8.4899 8.5639 8.6179 8.7776 8.8204 8.9469 8.9478 9.1923 9.2136 9.2274 9.2788 9.5523 9.5898 9.6674 9.6742 9.7437 9.7871 9.8142 9.8285 10.2080 10.2087 10.8180 10.8242 11.4331 11.4783 15.8533 15.8540 16.1067 16.1118 k = 0.5000 0.3046-0.3165 ( 2124 PWs) bands (ev): -3.3814 -3.3795 -3.2624 -3.2612 3.6861 3.6905 3.9401 3.9455 4.8034 4.8037 5.3516 5.3532 5.9045 5.9084 6.0353 6.0404 8.1070 8.1230 8.1974 8.2229 8.4716 8.4818 8.5647 8.6212 8.7798 8.8268 8.9423 8.9424 9.1813 9.2012 9.2114 9.2636 9.5575 9.5924 9.6733 9.6791 9.7365 9.7872 9.7970 9.8116 10.2092 10.2096 10.7702 10.7765 11.3827 11.4280 15.9421 15.9421 16.1909 16.1960 k = 0.5000 0.3137-0.3257 ( 2124 PWs) bands (ev): -3.3633 -3.3614 -3.2544 -3.2532 3.6840 3.6883 3.9559 3.9614 4.7737 4.7742 5.3477 5.3494 5.8733 5.8775 6.0146 6.0195 8.1033 8.1176 8.1838 8.2078 8.4628 8.4731 8.5676 8.6257 8.7834 8.8341 8.9363 8.9366 9.1693 9.1885 9.1965 9.2489 9.5617 9.5931 9.6745 9.6822 9.7344 9.7815 9.7844 9.8077 10.2091 10.2104 10.7233 10.7300 11.3318 11.3773 16.0360 16.0366 16.2793 16.2843 k = 0.5000 0.3228-0.3349 ( 2122 PWs) bands (ev): -3.3456 -3.3439 -3.2467 -3.2455 3.6846 3.6888 3.9738 3.9793 4.7448 4.7455 5.3437 5.3454 5.8400 5.8445 5.9921 5.9968 8.0975 8.1097 8.1705 8.1923 8.4540 8.4639 8.5725 8.6313 8.7882 8.8423 8.9293 8.9296 9.1568 9.1760 9.1832 9.2350 9.5646 9.5921 9.6682 9.6814 9.7399 9.7737 9.7765 9.8146 10.2083 10.2106 10.6775 10.6846 11.2808 11.3264 16.1348 16.1359 16.3714 16.3763 k = 0.5000 0.3319-0.3441 ( 2120 PWs) bands (ev): -3.3285 -3.3268 -3.2392 -3.2381 3.6877 3.6919 3.9935 3.9990 4.7165 4.7174 5.3396 5.3414 5.8048 5.8096 5.9679 5.9725 8.0899 8.0997 8.1575 8.1767 8.4451 8.4542 8.5793 8.6380 8.7941 8.8510 8.9213 8.9216 9.1441 9.1639 9.1714 9.2220 9.5661 9.5896 9.6562 9.6756 9.7505 9.7706 9.7739 9.8263 10.2069 10.2101 10.6332 10.6408 11.2301 11.2758 16.2379 16.2394 16.4664 16.4713 k = 0.5000 0.3410-0.3532 ( 2124 PWs) bands (ev): -3.3120 -3.3104 -3.2321 -3.2311 3.6934 3.6974 4.0150 4.0205 4.6891 4.6902 5.3354 5.3372 5.7679 5.7729 5.9422 5.9466 8.0808 8.0881 8.1446 8.1611 8.4362 8.4442 8.5876 8.6454 8.8006 8.8595 8.9123 8.9132 9.1318 9.1523 9.1609 9.2100 9.5660 9.5858 9.6417 9.6655 9.7590 9.7724 9.7800 9.8410 10.2049 10.2091 10.5905 10.5986 11.1800 11.2256 16.3446 16.3464 16.5637 16.5685 k = 0.5000 0.3500-0.3624 ( 2124 PWs) bands (ev): -3.2962 -3.2946 -3.2253 -3.2243 3.7015 3.7055 4.0382 4.0437 4.6625 4.6638 5.3311 5.3330 5.7296 5.7347 5.9150 5.9193 8.0706 8.0754 8.1321 8.1458 8.4274 8.4341 8.5971 8.6535 8.8073 8.8664 8.9041 8.9046 9.1203 9.1415 9.1517 9.1992 9.5646 9.5810 9.6264 9.6528 9.7624 9.7773 9.7961 9.8582 10.2025 10.2076 10.5497 10.5583 11.1308 11.1764 16.4542 16.4562 16.6627 16.6674 k = 0.5000 0.3591-0.3716 ( 2122 PWs) bands (ev): -3.2810 -3.2796 -3.2188 -3.2179 3.7120 3.7158 4.0629 4.0684 4.6368 4.6383 5.3267 5.3286 5.6901 5.6954 5.8866 5.8908 8.0596 8.0622 8.1196 8.1308 8.4187 8.4241 8.6076 8.6619 8.8133 8.8676 8.8968 8.9010 9.1099 9.1314 9.1437 9.1894 9.5619 9.5754 9.6113 9.6392 9.7646 9.7838 9.8167 9.8774 10.1996 10.2056 10.5109 10.5201 11.0826 11.1281 16.5660 16.5681 16.7625 16.7672 k = 0.5000 0.3682-0.3808 ( 2124 PWs) bands (ev): -3.2666 -3.2653 -3.2126 -3.2118 3.7246 3.7283 4.0889 4.0944 4.6120 4.6136 5.3221 5.3241 5.6498 5.6551 5.8572 5.8612 8.0481 8.0488 8.1074 8.1163 8.4100 8.4142 8.6186 8.6702 8.8173 8.8603 8.8911 8.9057 9.1007 9.1221 9.1367 9.1808 9.5583 9.5692 9.5968 9.6254 9.7669 9.7906 9.8394 9.8981 10.1962 10.2031 10.4743 10.4840 11.0358 11.0810 16.6792 16.6813 16.8625 16.8671 k = 0.5000 0.3773-0.3899 ( 2130 PWs) bands (ev): -3.2530 -3.2518 -3.2069 -3.2062 3.7393 3.7428 4.1161 4.1215 4.5881 4.5899 5.3174 5.3194 5.6090 5.6143 5.8270 5.8308 8.0355 8.0363 8.0953 8.1023 8.4016 8.4046 8.6300 8.6785 8.8177 8.8485 8.8892 8.9144 9.0928 9.1137 9.1308 9.1731 9.5539 9.5625 9.5832 9.6119 9.7694 9.7973 9.8635 9.9202 10.1922 10.2002 10.4403 10.4503 10.9903 11.0352 16.7932 16.7949 16.9618 16.9662 k = 0.5000 0.3864-0.3991 ( 2132 PWs) bands (ev): -3.2403 -3.2392 -3.2015 -3.2008 3.7558 3.7591 4.1441 4.1494 4.5652 4.5671 5.3126 5.3146 5.5681 5.5734 5.7963 5.7999 8.0227 8.0245 8.0837 8.0890 8.3935 8.3954 8.6413 8.6862 8.8139 8.8352 8.8917 8.9241 9.0864 9.1065 9.1258 9.1663 9.5489 9.5557 9.5707 9.5991 9.7720 9.8032 9.8885 9.9432 10.1879 10.1968 10.4090 10.4192 10.9464 10.9909 16.9070 16.9081 17.0595 17.0638 k = 0.5000 0.3955-0.4083 ( 2128 PWs) bands (ev): -3.2284 -3.2275 -3.1964 -3.1959 3.7738 3.7770 4.1728 4.1780 4.5432 4.5452 5.3076 5.3096 5.5277 5.5329 5.7656 5.7689 8.0105 8.0131 8.0726 8.0766 8.3857 8.3867 8.6524 8.6934 8.8069 8.8216 8.8978 8.9338 9.0815 9.1007 9.1218 9.1602 9.5435 9.5488 9.5595 9.5871 9.7744 9.8083 9.9143 9.9669 10.1831 10.1930 10.3807 10.3909 10.9044 10.9482 17.0197 17.0200 17.1547 17.1589 k = 0.5000 0.4046-0.4175 ( 2132 PWs) bands (ev): -3.2175 -3.2168 -3.1917 -3.1913 3.7932 3.7961 4.2018 4.2068 4.5223 4.5243 5.3023 5.3043 5.4881 5.4932 5.7351 5.7382 7.9990 8.0021 8.0621 8.0650 8.3783 8.3786 8.6631 8.6997 8.7981 8.8081 8.9058 8.9425 9.0784 9.0965 9.1185 9.1546 9.5379 9.5420 9.5495 9.5758 9.7765 9.8121 9.9405 9.9908 10.1778 10.1885 10.3555 10.3654 10.8643 10.9071 17.1292 17.1301 17.2466 17.2506 k = 0.5000 0.4137-0.4266 ( 2128 PWs) bands (ev): -3.2076 -3.2070 -3.1873 -3.1871 3.8134 3.8161 4.2306 4.2354 4.5024 4.5045 5.2969 5.2989 5.4499 5.4548 5.7054 5.7083 7.9885 7.9918 8.0524 8.0545 8.3711 8.3715 8.6732 8.7052 8.7889 8.7954 8.9145 8.9501 9.0770 9.0941 9.1160 9.1494 9.5322 9.5354 9.5409 9.5656 9.7783 9.8146 9.9668 10.0147 10.1723 10.1838 10.3336 10.3428 10.8263 10.8679 17.2344 17.2369 17.3341 17.3380 k = 0.5000 0.4228-0.4358 ( 2126 PWs) bands (ev): -3.1987 -3.1984 -3.1833 -3.1833 3.8342 3.8366 4.2588 4.2634 4.4836 4.4857 5.2912 5.2932 5.4137 5.4182 5.6770 5.6796 7.9789 7.9822 8.0434 8.0448 8.3645 8.3652 8.6825 8.7095 8.7801 8.7835 8.9229 8.9561 9.0774 9.0936 9.1142 9.1445 9.5265 9.5290 9.5335 9.5561 9.7797 9.8158 9.9930 10.0381 10.1665 10.1785 10.3151 10.3234 10.7906 10.8306 17.3341 17.3386 17.4162 17.4202 k = 0.5000 0.4319-0.4450 ( 2128 PWs) bands (ev): -3.1910 -3.1910 -3.1797 -3.1794 3.8550 3.8571 4.2859 4.2902 4.4660 4.4681 5.2853 5.2872 5.3800 5.3841 5.6504 5.6526 7.9702 7.9735 8.0353 8.0362 8.3584 8.3594 8.6909 8.7127 8.7720 8.7726 8.9306 8.9603 9.0794 9.0948 9.1129 9.1399 9.5211 9.5231 9.5273 9.5476 9.7808 9.8156 10.0187 10.0605 10.1608 10.1728 10.2997 10.3069 10.7575 10.7954 17.4263 17.4332 17.4922 17.4963 k = 0.5000 0.4410-0.4542 ( 2128 PWs) bands (ev): -3.1849 -3.1846 -3.1763 -3.1757 3.8753 3.8771 4.3113 4.3152 4.4499 4.4519 5.2793 5.2811 5.3494 5.3530 5.6262 5.6281 7.9627 7.9657 8.0281 8.0287 8.3531 8.3542 8.6983 8.7147 8.7632 8.7651 8.9373 8.9630 9.0830 9.0974 9.1121 9.1356 9.5162 9.5178 9.5221 9.5399 9.7817 9.8142 10.0435 10.0813 10.1554 10.1669 10.2875 10.2935 10.7276 10.7627 17.5088 17.5184 17.5612 17.5657 k = 0.5000 0.4501-0.4633 ( 2130 PWs) bands (ev): -3.1803 -3.1797 -3.1728 -3.1720 3.8944 3.8960 4.3343 4.3377 4.4356 4.4374 5.2733 5.2749 5.3225 5.3256 5.6048 5.6064 7.9563 7.9590 8.0219 8.0223 8.3486 8.3498 8.7044 8.7156 8.7554 8.7596 8.9429 8.9642 9.0876 9.1008 9.1118 9.1314 9.5120 9.5131 9.5179 9.5331 9.7826 9.8117 10.0669 10.0998 10.1510 10.1610 10.2778 10.2827 10.7011 10.7328 17.5797 17.5912 17.6231 17.6277 k = 0.5000 0.4592-0.4725 ( 2136 PWs) bands (ev): -3.1770 -3.1764 -3.1692 -3.1684 3.9117 3.9129 4.3540 4.3569 4.4234 4.4250 5.2675 5.2687 5.2999 5.3023 5.5867 5.5880 7.9511 7.9533 8.0168 8.0170 8.3449 8.3460 8.7090 8.7155 8.7495 8.7553 8.9475 8.9644 9.0928 9.1044 9.1119 9.1274 9.5084 9.5091 9.5147 9.5271 9.7838 9.8084 10.0884 10.1151 10.1479 10.1553 10.2706 10.2743 10.6788 10.7061 17.6375 17.6491 17.6776 17.6812 k = 0.5000 0.4683-0.4817 ( 2136 PWs) bands (ev): -3.1747 -3.1742 -3.1660 -3.1654 3.9262 3.9271 4.3694 4.3716 4.4143 4.4155 5.2621 5.2628 5.2824 5.2840 5.5724 5.5733 7.9471 7.9488 8.0128 8.0129 8.3421 8.3430 8.7121 8.7150 8.7458 8.7521 8.9512 8.9638 9.0982 9.1078 9.1123 9.1236 9.5056 9.5059 9.5125 9.5221 9.7852 9.8045 10.1072 10.1259 10.1469 10.1503 10.2654 10.2680 10.6615 10.6833 17.6821 17.6919 17.7228 17.7247 k = 0.5000 0.4773-0.4909 ( 2140 PWs) bands (ev): -3.1732 -3.1729 -3.1635 -3.1631 3.9374 3.9380 4.3792 4.3805 4.4095 4.4101 5.2571 5.2573 5.2706 5.2713 5.5621 5.5627 7.9443 7.9454 8.0099 8.0099 8.3402 8.3408 8.7135 8.7144 8.7442 8.7495 8.9543 8.9626 9.1033 9.1104 9.1128 9.1199 9.5035 9.5036 9.5115 9.5180 9.7871 9.8004 10.1224 10.1315 10.1464 10.1479 10.2619 10.2637 10.6498 10.6651 17.7141 17.7211 17.7560 17.7566 k = 0.5000 0.4864-0.5000 ( 2150 PWs) bands (ev): -3.1723 -3.1721 -3.1620 -3.1618 3.9444 3.9447 4.3830 4.3834 4.4089 4.4090 5.2527 5.2529 5.2644 5.2645 5.5559 5.5561 7.9427 7.9433 8.0081 8.0081 8.3390 8.3393 8.7137 8.7139 8.7443 8.7472 8.9569 8.9610 9.1079 9.1121 9.1131 9.1161 9.5021 9.5021 9.5115 9.5148 9.7896 9.7964 10.1322 10.1339 10.1447 10.1485 10.2601 10.2609 10.6441 10.6520 17.7339 17.7375 17.7760 17.7761 k = 0.5090 0.4954 0.4819 ( 2150 PWs) bands (ev): -3.1723 -3.1721 -3.1620 -3.1618 3.9444 3.9447 4.3830 4.3834 4.4089 4.4090 5.2527 5.2529 5.2644 5.2645 5.5559 5.5561 7.9427 7.9433 8.0081 8.0081 8.3390 8.3393 8.7137 8.7139 8.7443 8.7472 8.9569 8.9610 9.1079 9.1123 9.1131 9.1159 9.5021 9.5021 9.5115 9.5148 9.7896 9.7964 10.1321 10.1339 10.1448 10.1485 10.2601 10.2609 10.6441 10.6520 17.7339 17.7375 17.7760 17.7761 k = 0.5000 0.4954 0.4910 ( 2152 PWs) bands (ev): -3.1720 -3.1720 -3.1614 -3.1614 3.9469 3.9469 4.3837 4.3837 4.4093 4.4093 5.2511 5.2511 5.2626 5.2626 5.5539 5.5539 7.9424 7.9424 8.0075 8.0075 8.3387 8.3387 8.7136 8.7136 8.7454 8.7454 8.9592 8.9592 9.1120 9.1120 9.1131 9.1131 9.5017 9.5017 9.5126 9.5126 9.7927 9.7927 10.1348 10.1348 10.1467 10.1467 10.2597 10.2597 10.6449 10.6449 17.7416 17.7416 17.7826 17.7826 k = 0.5000 0.4954 0.4910 ( 2152 PWs) bands (ev): -3.1720 -3.1720 -3.1614 -3.1614 3.9469 3.9469 4.3837 4.3837 4.4093 4.4093 5.2511 5.2511 5.2626 5.2626 5.5539 5.5539 7.9424 7.9424 8.0075 8.0075 8.3387 8.3387 8.7136 8.7136 8.7454 8.7454 8.9592 8.9592 9.1120 9.1120 9.1131 9.1131 9.5017 9.5017 9.5126 9.5126 9.7927 9.7927 10.1348 10.1348 10.1467 10.1467 10.2597 10.2597 10.6449 10.6449 17.7416 17.7416 17.7826 17.7826 k = 0.4925 0.4880 0.4836 ( 2152 PWs) bands (ev): -3.1731 -3.1721 -3.1618 -3.1613 3.9453 3.9453 4.3571 4.3837 4.4088 4.4332 5.2342 5.2440 5.2717 5.2849 5.5570 5.5573 7.9388 7.9467 8.0037 8.0121 8.3332 8.3376 8.6952 8.7294 8.7326 8.7615 8.9584 8.9656 9.0997 9.1031 9.1204 9.1251 9.4962 9.5073 9.5082 9.5188 9.7925 9.7931 10.1083 10.1180 10.1627 10.1768 10.2595 10.2623 10.6448 10.6454 17.7317 17.7490 17.7711 17.7917 k = 0.4851 0.4807 0.4763 ( 2152 PWs) bands (ev): -3.1753 -3.1737 -3.1624 -3.1616 3.9407 3.9408 4.3292 4.3566 4.4320 4.4553 5.2208 5.2291 5.2960 5.3112 5.5664 5.5670 7.9361 7.9518 8.0006 8.0174 8.3216 8.3300 8.6770 8.7134 8.7514 8.7768 8.9634 8.9773 9.0851 9.0939 9.1282 9.1358 9.4920 9.5031 9.5156 9.5260 9.7924 9.7936 10.0832 10.0905 10.1920 10.2081 10.2615 10.2671 10.6452 10.6462 17.7195 17.7534 17.7574 17.7983 k = 0.4776 0.4733 0.4690 ( 2140 PWs) bands (ev): -3.1788 -3.1768 -3.1630 -3.1623 3.9333 3.9334 4.3004 4.3285 4.4534 4.4754 5.2106 5.2175 5.3242 5.3414 5.5821 5.5829 7.9342 7.9578 7.9983 8.0236 8.3047 8.3166 8.6592 8.6976 8.7703 8.7913 8.9735 8.9934 9.0694 9.0850 9.1354 9.1452 9.4890 9.4999 9.5240 9.5341 9.7923 9.7942 10.0599 10.0645 10.2227 10.2407 10.2660 10.2742 10.6462 10.6478 17.7052 17.7415 17.7524 17.8023 k = 0.4701 0.4659 0.4617 ( 2134 PWs) bands (ev): -3.1835 -3.1815 -3.1636 -3.1634 3.9234 3.9236 4.2708 4.2995 4.4728 4.4935 5.2033 5.2091 5.3562 5.3755 5.6033 5.6044 7.9331 7.9645 7.9967 8.0304 8.2835 8.2983 8.6420 8.6823 8.7889 8.8043 8.9875 9.0126 9.0530 9.0772 9.1420 9.1533 9.4871 9.4974 9.5329 9.5428 9.7922 9.7948 10.0382 10.0401 10.2544 10.2731 10.2740 10.2839 10.6476 10.6496 17.6887 17.7164 17.7227 17.7236 k = 0.4627 0.4585 0.4543 ( 2134 PWs) bands (ev): -3.1895 -3.1878 -3.1646 -3.1643 3.9116 3.9119 4.2409 4.2701 4.4902 4.5096 5.1988 5.2035 5.3920 5.4133 5.6296 5.6310 7.9327 7.9719 7.9958 8.0378 8.2589 8.2759 8.6254 8.6674 8.8072 8.8153 9.0036 9.0336 9.0359 9.0716 9.1483 9.1602 9.4863 9.4956 9.5420 9.5519 9.7918 9.7953 10.0172 10.0183 10.2831 10.2873 10.2957 10.3091 10.6496 10.6519 17.6259 17.6266 17.6706 17.7037 k = 0.4552 0.4511 0.4470 ( 2131 PWs) bands (ev): -3.1969 -3.1955 -3.1661 -3.1651 3.8984 3.8987 4.2110 4.2405 4.5057 4.5239 5.1966 5.2004 5.4312 5.4546 5.6604 5.6620 7.9331 7.9800 7.9957 8.0459 8.2321 8.2506 8.6095 8.6531 8.8236 8.8247 9.0187 9.0194 9.0550 9.0706 9.1546 9.1661 9.4865 9.4946 9.5511 9.5611 9.7910 9.7956 9.9960 10.0003 10.2962 10.3109 10.3213 10.3447 10.6523 10.6547 17.5214 17.5234 17.6505 17.6820 k = 0.4478 0.4437 0.4397 ( 2113 PWs) bands (ev): -3.2057 -3.2047 -3.1676 -3.1659 3.8843 3.8848 4.1813 4.2110 4.5194 4.5363 5.1967 5.1997 5.4737 5.4991 5.6949 5.6966 7.9343 7.9889 7.9962 8.0547 8.2036 8.2233 8.5946 8.6397 8.8287 8.8411 9.0022 9.0316 9.0755 9.0773 9.1618 9.1715 9.4876 9.4940 9.5601 9.5704 9.7899 9.7955 9.9767 9.9846 10.3130 10.3293 10.3564 10.3812 10.6558 10.6582 17.4113 17.4137 17.6286 17.6586 k = 0.4403 0.4363 0.4323 ( 2110 PWs) bands (ev): -3.2161 -3.2153 -3.1692 -3.1668 3.8699 3.8705 4.1521 4.1820 4.5314 4.5472 5.1986 5.2009 5.5191 5.5465 5.7323 5.7341 7.9360 7.9972 7.9985 8.0641 8.1743 8.1948 8.5807 8.6270 8.8297 8.8550 8.9873 9.0398 9.0916 9.0937 9.1703 9.1762 9.4893 9.4936 9.5682 9.5790 9.7878 9.7947 9.9594 9.9712 10.3335 10.3507 10.3924 10.4186 10.6604 10.6624 17.2975 17.3001 17.6052 17.6335 k = 0.4328 0.4289 0.4250 ( 2110 PWs) bands (ev): -3.2280 -3.2275 -3.1708 -3.1677 3.8558 3.8566 4.1236 4.1536 4.5420 4.5568 5.2022 5.2039 5.5671 5.5964 5.7719 5.7738 7.9384 7.9989 8.0086 8.0740 8.1448 8.1657 8.5680 8.6153 8.8266 8.8646 8.9761 9.0474 9.1085 9.1097 9.1805 9.1806 9.4917 9.4934 9.5751 9.5865 9.7847 9.7931 9.9443 9.9604 10.3576 10.3751 10.4293 10.4566 10.6665 10.6677 17.1817 17.1842 17.5803 17.6069 k = 0.4254 0.4215 0.4177 ( 2110 PWs) bands (ev): -3.2414 -3.2411 -3.1723 -3.1687 3.8424 3.8433 4.0961 4.1261 4.5514 4.5652 5.2073 5.2084 5.6173 5.6484 5.8130 5.8149 7.9413 8.0010 8.0195 8.0845 8.1156 8.1367 8.5567 8.6048 8.8196 8.8676 8.9711 9.0566 9.1198 9.1288 9.1849 9.1928 9.4933 9.4947 9.5806 9.5927 9.7806 9.7904 9.9318 9.9523 10.3852 10.4019 10.4671 10.4954 10.6744 10.6747 17.0651 17.0677 17.5540 17.5789 k = 0.4179 0.4141 0.4104 ( 2110 PWs) bands (ev): -3.2563 -3.2563 -3.1738 -3.1695 3.8303 3.8313 4.0697 4.0997 4.5597 4.5726 5.2137 5.2143 5.6692 5.7022 5.8547 5.8566 7.9446 8.0034 8.0309 8.0872 8.0955 8.1083 8.5470 8.5958 8.8094 8.8624 8.9737 9.0680 9.1282 9.1474 9.1893 9.2061 9.4933 9.4981 9.5845 9.5972 9.7752 9.7866 9.9222 9.9471 10.4158 10.4307 10.5057 10.5349 10.6830 10.6855 16.9490 16.9515 17.5264 17.5497 k = 0.4104 0.4067 0.4030 ( 2116 PWs) bands (ev): -3.2730 -3.2729 -3.1751 -3.1703 3.8198 3.8210 4.0446 4.0745 4.5671 4.5792 5.2212 5.2214 5.7226 5.7572 5.8965 5.8983 7.9482 8.0061 8.0429 8.0598 8.0807 8.1069 8.5391 8.5883 8.7967 8.8507 8.9824 9.0814 9.1346 9.1648 9.1941 9.2196 9.4931 9.5018 9.5866 9.5995 9.7685 9.7814 9.9157 9.9449 10.4486 10.4601 10.5450 10.5751 10.6943 10.7001 16.8345 16.8370 17.4978 17.5194 k = 0.4030 0.3993 0.3957 ( 2122 PWs) bands (ev): -3.2912 -3.2910 -3.1762 -3.1710 3.8114 3.8127 4.0209 4.0507 4.5738 4.5852 5.2295 5.2298 5.7770 5.8132 5.9375 5.9392 7.9518 8.0089 8.0342 8.0525 8.0573 8.1187 8.5333 8.5826 8.7822 8.8352 8.9946 9.0962 9.1398 9.1807 9.1993 9.2324 9.4929 9.5059 9.5866 9.5996 9.7605 9.7747 9.9125 9.9456 10.4819 10.4885 10.5849 10.6164 10.7097 10.7197 16.7225 16.7251 17.4681 17.4881 k = 0.3955 0.3919 0.3884 ( 2122 PWs) bands (ev): -3.3109 -3.3106 -3.1771 -3.1715 3.8053 3.8068 3.9988 4.0285 4.5800 4.5908 5.2386 5.2392 5.8320 5.8696 5.9772 5.9788 7.9552 8.0107 8.0118 8.0295 8.0688 8.1310 8.5299 8.5790 8.7664 8.8177 9.0086 9.1123 9.1446 9.1950 9.2051 9.2442 9.4926 9.5105 9.5851 9.5976 9.7511 9.7664 9.9127 9.9492 10.5138 10.5141 10.6255 10.6589 10.7309 10.7453 16.6141 16.6166 17.4376 17.4559 k = 0.3881 0.3845 0.3810 ( 2122 PWs) bands (ev): -3.3322 -3.3318 -3.1777 -3.1717 3.8019 3.8035 3.9784 4.0080 4.5859 4.5960 5.2484 5.2493 5.8871 5.9262 6.0149 6.0164 7.9571 7.9907 8.0067 8.0147 8.0823 8.1437 8.5289 8.5776 8.7499 8.7993 9.0233 9.1290 9.1491 9.2078 9.2116 9.2548 9.4923 9.5153 9.5820 9.5936 9.7405 9.7565 9.9162 9.9553 10.5356 10.5422 10.6666 10.7031 10.7594 10.7774 16.5101 16.5126 17.4063 17.4231 k = 0.3806 0.3771 0.3737 ( 2122 PWs) bands (ev): -3.3550 -3.3545 -3.1781 -3.1717 3.8014 3.8031 3.9598 3.9892 4.5914 4.6010 5.2589 5.2601 5.9421 5.9825 6.0501 6.0514 7.9531 7.9786 7.9860 8.0173 8.0963 8.1567 8.5306 8.5786 8.7329 8.7808 9.0382 9.1459 9.1538 9.2188 9.2191 9.2643 9.4919 9.5205 9.5777 9.5877 9.7285 9.7450 9.9226 9.9638 10.5528 10.5656 10.7081 10.7485 10.7961 10.8162 16.4112 16.4137 17.3743 17.3897 k = 0.3731 0.3697 0.3664 ( 2122 PWs) bands (ev): -3.3792 -3.3787 -3.1781 -3.1714 3.8039 3.8058 3.9429 3.9722 4.5968 4.6060 5.2699 5.2714 5.9965 6.0380 6.0823 6.0834 7.9409 7.9673 7.9770 8.0198 8.1108 8.1700 8.5351 8.5822 8.7159 8.7623 9.0529 9.1587 9.1628 9.2268 9.2293 9.2728 9.4914 9.5258 9.5725 9.5805 9.7154 9.7322 9.9315 9.9743 10.5660 10.5838 10.7500 10.7945 10.8407 10.8611 16.3184 16.3208 17.3417 17.3559 k = 0.3657 0.3623 0.3591 ( 2128 PWs) bands (ev): -3.4049 -3.4044 -3.1777 -3.1707 3.8096 3.8116 3.9280 3.9571 4.6021 4.6109 5.2814 5.2831 6.0499 6.0924 6.1109 6.1118 7.9268 7.9510 7.9792 8.0219 8.1255 8.1834 8.5424 8.5885 8.6990 8.7444 9.0674 9.1638 9.1791 9.2355 9.2384 9.2804 9.4910 9.5310 9.5671 9.5720 9.7011 9.7181 9.9427 9.9866 10.5762 10.5976 10.7922 10.8400 10.8914 10.9116 16.2323 16.2347 17.3085 17.3218 k = 0.3582 0.3549 0.3517 ( 2118 PWs) bands (ev): -3.4320 -3.4315 -3.1769 -3.1697 3.8187 3.8209 3.9151 3.9440 4.6075 4.6159 5.2933 5.2953 6.1019 6.1357 6.1364 6.1454 7.9142 7.9371 7.9825 8.0239 8.1408 8.1972 8.5526 8.5976 8.6826 8.7272 9.0817 9.1694 9.1947 9.2450 9.2471 9.2877 9.4909 9.5355 9.5626 9.5630 9.6859 9.7032 9.9559 10.0006 10.5842 10.6084 10.8346 10.8850 10.9466 10.9664 16.1537 16.1561 17.2742 17.2875 k = 0.3507 0.3475 0.3444 ( 2112 PWs) bands (ev): -3.4604 -3.4599 -3.1757 -3.1682 3.8313 3.8335 3.9041 3.9329 4.6129 4.6210 5.3056 5.3078 6.1520 6.1565 6.1567 6.1965 7.9034 7.9255 7.9860 8.0257 8.1562 8.2110 8.5656 8.6093 8.6666 8.7108 9.0957 9.1754 9.2088 9.2550 9.2556 9.2949 9.4911 9.5373 9.5534 9.5611 9.6699 9.6875 9.9708 10.0160 10.5905 10.6168 10.8771 10.9293 11.0044 11.0239 16.0833 16.0856 17.2362 17.2529 k = 0.3433 0.3402 0.3371 ( 2112 PWs) bands (ev): -3.4902 -3.4897 -3.1740 -3.1663 3.8473 3.8497 3.8952 3.9238 4.6184 4.6262 5.3181 5.3204 6.1722 6.1726 6.2007 6.2454 7.8949 7.9162 7.9896 8.0276 8.1717 8.2247 8.5811 8.6236 8.6513 8.6953 9.1093 9.1817 9.2212 9.2641 9.2657 9.3023 9.4918 9.5348 9.5435 9.5645 9.6529 9.6710 9.9872 10.0327 10.5956 10.6237 10.9196 10.9731 11.0636 11.0829 16.0216 16.0239 17.1772 17.1883 k = 0.3358 0.3328 0.3298 ( 2112 PWs) bands (ev): -3.5211 -3.5206 -3.1719 -3.1640 3.8669 3.8693 3.8883 3.9167 4.6242 4.6317 5.3307 5.3332 6.1836 6.1838 6.2467 6.2918 7.8884 7.9091 7.9932 8.0295 8.1874 8.2384 8.5989 8.6369 8.6402 8.6811 9.1227 9.1883 9.2316 9.2726 9.2770 9.3102 9.4933 9.5298 9.5336 9.5712 9.6353 9.6540 10.0050 10.0507 10.5998 10.6294 10.9620 11.0165 11.1228 11.1421 15.9693 15.9715 17.0848 17.0862 k = 0.3284 0.3254 0.3224 ( 2106 PWs) bands (ev): -3.5532 -3.5528 -3.1692 -3.1612 3.8833 3.8900 3.8927 3.9117 4.6302 4.6375 5.3435 5.3462 6.1903 6.1903 6.2900 6.3353 7.8839 7.9038 7.9971 8.0319 8.2031 8.2517 8.6186 8.6236 8.6589 8.6683 9.1360 9.1951 9.2404 9.2810 9.2890 9.3192 9.4960 9.5238 9.5242 9.5799 9.6172 9.6370 10.0243 10.0700 10.6033 10.6343 11.0042 11.0595 11.1812 11.2006 15.9267 15.9288 16.9841 16.9848 k = 0.3209 0.3180 0.3151 ( 2106 PWs) bands (ev): -3.5864 -3.5860 -3.1661 -3.1579 3.8806 3.9087 3.9167 3.9193 4.6364 4.6435 5.3563 5.3591 6.1922 6.1923 6.3305 6.3758 7.8811 7.9003 8.0011 8.0347 8.2188 8.2647 8.6113 8.6395 8.6573 8.6791 9.1486 9.2021 9.2479 9.2885 9.3019 9.3294 9.4998 9.5140 9.5185 9.5897 9.5986 9.6199 10.0453 10.0908 10.6062 10.6385 11.0462 11.1020 11.2378 11.2574 15.8939 15.8960 16.8828 16.8842 k = 0.3134 0.3106 0.3078 ( 2106 PWs) bands (ev): -3.6206 -3.6202 -3.1624 -3.1541 3.8799 3.9079 3.9469 3.9496 4.6429 4.6499 5.3691 5.3721 6.1896 6.1897 6.3679 6.4129 7.8798 7.8981 8.0056 8.0382 8.2343 8.2771 8.6004 8.6467 8.6625 8.7003 9.1607 9.2093 9.2547 9.2944 9.3159 9.3411 9.5043 9.5049 9.5132 9.5800 9.6004 9.6032 10.0679 10.1131 10.6085 10.6421 11.0878 11.1440 11.2919 11.3119 15.8710 15.8730 16.7833 16.7851 k = 0.3060 0.3032 0.3004 ( 2106 PWs) bands (ev): -3.6556 -3.6552 -3.1582 -3.1498 3.8813 3.9091 3.9805 3.9833 4.6497 4.6565 5.3819 5.3850 6.1824 6.1827 6.4021 6.4466 7.8795 7.8970 8.0106 8.0425 8.2494 8.2888 8.5910 8.6394 8.6848 8.7221 9.1720 9.2165 9.2613 9.2984 9.3312 9.3545 9.4948 9.5086 9.5109 9.5619 9.5872 9.6119 10.0926 10.1371 10.6104 10.6452 11.1289 11.1855 11.3429 11.3634 15.8571 15.8591 16.6870 16.6892 k = 0.2985 0.2958 0.2931 ( 2103 PWs) bands (ev): -3.6914 -3.6911 -3.1534 -3.1450 3.8848 3.9124 4.0176 4.0204 4.6568 4.6635 5.3947 5.3979 6.1711 6.1714 6.4328 6.4766 7.8800 7.8966 8.0164 8.0479 8.2642 8.2996 8.5833 8.6338 8.7072 8.7439 9.1823 9.2239 9.2680 9.3003 9.3483 9.3696 9.4854 9.5049 9.5152 9.5471 9.5725 9.6241 10.1193 10.1631 10.6119 10.6479 11.1695 11.2263 11.3903 11.4115 15.8507 15.8527 16.5961 16.5988 k = 0.2910 0.2884 0.2858 ( 2103 PWs) bands (ev): -3.7279 -3.7276 -3.1482 -3.1397 3.8903 3.9178 4.0579 4.0608 4.6643 4.6709 5.4073 5.4106 6.1557 6.1560 6.4600 6.5029 7.8808 7.8966 8.0230 8.0544 8.2782 8.3093 8.5775 8.6305 8.7291 8.7650 9.1911 9.2314 9.2751 9.3000 9.3672 9.3858 9.4760 9.5021 9.5092 9.5439 9.5594 9.6368 10.1487 10.1913 10.6129 10.6501 11.2095 11.2663 11.4337 11.4556 15.8487 15.8509 16.5140 16.5172 k = 0.2836 0.2810 0.2785 ( 2106 PWs) bands (ev): -3.7650 -3.7648 -3.1423 -3.1338 3.8978 3.9252 4.1015 4.1044 4.6720 4.6786 5.4198 5.4232 6.1366 6.1369 6.4837 6.5255 7.8817 7.8966 8.0306 8.0621 8.2914 8.3179 8.5737 8.6296 8.7499 8.7851 9.1984 9.2391 9.2829 9.2976 9.3877 9.4018 9.4678 9.4932 9.5006 9.5484 9.5518 9.6499 10.1809 10.2222 10.6135 10.6518 11.2488 11.3056 11.4729 11.4957 15.8459 15.8483 16.4462 16.4501 k = 0.2761 0.2736 0.2711 ( 2115 PWs) bands (ev): -3.8026 -3.8024 -3.1360 -3.1274 3.9074 3.9346 4.1482 4.1511 4.6801 4.6866 5.4321 5.4355 6.1140 6.1143 6.5039 6.5444 7.8823 7.8962 8.0391 8.0710 8.3035 8.3252 8.5722 8.6311 8.7693 8.8037 9.2042 9.2469 9.2910 9.2936 9.4096 9.4138 9.4642 9.4744 9.5005 9.5399 9.5636 9.6634 10.2162 10.2557 10.6136 10.6531 11.2872 11.3439 11.5078 11.5316 15.8342 15.8370 16.4005 16.4056 k = 0.2687 0.2662 0.2638 ( 2109 PWs) bands (ev): -3.8406 -3.8404 -3.1291 -3.1205 3.9189 3.9460 4.1980 4.2009 4.6885 4.6949 5.4444 5.4478 6.0882 6.0885 6.5206 6.5597 7.8825 7.8954 8.0488 8.0814 8.3146 8.3313 8.5733 8.6351 8.7872 8.8207 9.2084 9.2548 9.2872 9.3010 9.4154 9.4317 9.4550 9.4715 9.5028 9.5340 9.5768 9.6772 10.2553 10.2928 10.6134 10.6540 11.3249 11.3814 11.5387 11.5634 15.8055 15.8085 16.3729 16.3782 k = 0.2612 0.2588 0.2565 ( 2109 PWs) bands (ev): -3.8788 -3.8787 -3.1216 -3.1131 3.9324 3.9593 4.2506 4.2535 4.6972 4.7036 5.4564 5.4598 6.0595 6.0597 6.5339 6.5714 7.8818 7.8937 8.0597 8.0930 8.3243 8.3362 8.5769 8.6415 8.8032 8.8357 9.2111 9.2622 9.2798 9.3113 9.4079 9.4355 9.4517 9.4876 9.5091 9.5312 9.5908 9.6910 10.2982 10.3335 10.6126 10.6543 11.3616 11.4178 11.5655 11.5912 15.7560 15.7592 16.2449 16.2609 k = 0.2537 0.2514 0.2491 ( 2109 PWs) bands (ev): -3.9172 -3.9171 -3.1137 -3.1052 3.9478 3.9745 4.3060 4.3089 4.7062 4.7126 5.4682 5.4717 6.0282 6.0283 6.5439 6.5797 7.8802 7.8911 8.0716 8.1060 8.3327 8.3401 8.5831 8.6502 8.8174 8.8488 9.2125 9.2689 9.2711 9.3227 9.3975 9.4160 9.4665 9.5045 9.5220 9.5333 9.6052 9.7048 10.3453 10.3781 10.6113 10.6540 11.3974 11.4532 11.5886 11.6154 15.6886 15.6918 16.0896 16.0962 k = 0.2463 0.2440 0.2418 ( 2103 PWs) bands (ev): -3.9557 -3.9556 -3.1053 -3.0969 3.9650 3.9916 4.3640 4.3669 4.7155 4.7219 5.4798 5.4833 5.9945 5.9946 6.5507 6.5848 7.8775 7.8875 8.0848 8.1201 8.3399 8.3432 8.5919 8.6609 8.8299 8.8599 9.2128 9.2613 9.2737 9.3350 9.3879 9.3967 9.4752 9.5143 9.5417 9.5455 9.6197 9.7186 10.3967 10.4268 10.6095 10.6532 11.4321 11.4875 11.6085 11.6363 15.6085 15.6119 15.9178 15.9327 k = 0.2388 0.2366 0.2345 ( 2109 PWs) bands (ev): -3.9942 -3.9941 -3.0965 -3.0881 3.9840 4.0105 4.4245 4.4273 4.7250 4.7314 5.4911 5.4946 5.9587 5.9587 6.5545 6.5869 7.8737 7.8826 8.0990 8.1354 8.3456 8.3459 8.6029 8.6734 8.8406 8.8691 9.2119 9.2505 9.2752 9.3482 9.3777 9.3811 9.4800 9.5173 9.5649 9.5655 9.6339 9.7320 10.4524 10.4796 10.6072 10.6518 11.4657 11.5207 11.6254 11.6542 15.5201 15.5240 15.7469 15.7644 k = 0.2313 0.2292 0.2272 ( 2103 PWs) bands (ev): -4.0324 -4.0324 -3.0872 -3.0789 4.0048 4.0311 4.4872 4.4901 4.7347 4.7412 5.5023 5.5057 5.9210 5.9211 6.5555 6.5860 7.8687 7.8767 8.1143 8.1519 8.3477 8.3511 8.6162 8.6876 8.8499 8.8769 9.2102 9.2389 9.2723 9.3576 9.3638 9.3790 9.4831 9.5187 9.5878 9.5897 9.6479 9.7453 10.5121 10.5365 10.6043 10.6498 11.4983 11.5527 11.6400 11.6697 15.4262 15.4314 15.5778 15.5953 k = 0.2239 0.2218 0.2198 ( 2103 PWs) bands (ev): -4.0705 -4.0705 -3.0775 -3.0693 4.0272 4.0534 4.5521 4.5549 4.7447 4.7512 5.5132 5.5166 5.8816 5.8817 6.5537 6.5825 7.8625 7.8695 8.1306 8.1692 8.3496 8.3555 8.6315 8.7032 8.8578 8.8831 9.2077 9.2264 9.2646 9.3402 9.3778 9.3820 9.4851 9.5196 9.6103 9.6144 9.6616 9.7581 10.5759 10.5975 10.6009 10.6470 11.5297 11.5835 11.6527 11.6832 15.3265 15.3359 15.4131 15.4270 k = 0.2164 0.2144 0.2125 ( 2109 PWs) bands (ev): -4.1083 -4.1082 -3.0675 -3.0594 4.0512 4.0773 4.6189 4.6217 4.7548 4.7614 5.5239 5.5272 5.8408 5.8410 6.5494 6.5765 7.8552 7.8613 8.1478 8.1874 8.3516 8.3596 8.6484 8.7200 8.8645 8.8881 9.2043 9.2131 9.2529 9.3221 9.3890 9.3934 9.4864 9.5203 9.6325 9.6384 9.6747 9.7705 10.5969 10.6422 10.6445 10.6620 11.5601 11.6131 11.6639 11.6951 15.2106 15.2387 15.2602 15.2649 k = 0.2090 0.2070 0.2052 ( 2109 PWs) bands (ev): -4.1456 -4.1455 -3.0571 -3.0491 4.0767 4.1027 4.6875 4.6903 4.7651 4.7717 5.5344 5.5376 5.7989 5.7991 6.5428 6.5683 7.8467 7.8520 8.1659 8.2063 8.3538 8.3634 8.6667 8.7378 8.8703 8.8921 9.1993 9.2004 9.2387 9.3044 9.3989 9.4097 9.4869 9.5206 9.6543 9.6616 9.6873 9.7825 10.5923 10.6395 10.7136 10.7300 11.5893 11.6416 11.6743 11.7061 15.0623 15.0957 15.1405 15.1506 k = 0.2015 0.1997 0.1979 ( 2106 PWs) bands (ev): -4.1824 -4.1823 -3.0464 -3.0385 4.1037 4.1295 4.7576 4.7605 4.7755 4.7822 5.5447 5.5478 5.7560 5.7563 6.5340 6.5579 7.8375 7.8420 8.1847 8.2256 8.3566 8.3672 8.6863 8.7566 8.8754 8.8954 9.1850 9.1959 9.2229 9.2871 9.4105 9.4264 9.4866 9.5205 9.6757 9.6838 9.6992 9.7940 10.5872 10.6347 10.7867 10.8008 11.6174 11.6689 11.6842 11.7166 14.9043 14.9337 15.0419 15.0483 k = 0.1940 0.1923 0.1905 ( 2106 PWs) bands (ev): -4.2186 -4.2185 -3.0354 -3.0277 4.1320 4.1577 4.7859 4.7927 4.8291 4.8320 5.5549 5.5579 5.7125 5.7129 6.5232 6.5456 7.8272 7.8309 8.2042 8.2453 8.3600 8.3712 8.7070 8.7759 8.8799 8.8981 9.1702 9.1910 9.2063 9.2701 9.4229 9.4436 9.4853 9.5201 9.6966 9.7049 9.7104 9.8051 10.5815 10.6292 10.8620 10.8739 11.6444 11.6941 11.6951 11.7269 14.7468 14.7747 14.9431 14.9484 k = 0.1866 0.1849 0.1832 ( 2106 PWs) bands (ev): -4.2541 -4.2539 -3.0242 -3.0167 4.1615 4.1871 4.7964 4.8034 4.9017 4.9046 5.5649 5.5677 5.6685 5.6689 6.5106 6.5315 7.8163 7.8192 8.2243 8.2651 8.3645 8.3754 8.7285 8.7958 8.8841 8.9003 9.1550 9.1856 9.1890 9.2535 9.4352 9.4609 9.4830 9.5195 9.7172 9.7209 9.7250 9.8156 10.5753 10.6231 10.9389 10.9490 11.6703 11.7043 11.7200 11.7374 14.5920 14.6189 14.8444 14.8493 k = 0.1791 0.1775 0.1759 ( 2100 PWs) bands (ev): -4.2888 -4.2887 -3.0129 -3.0055 4.1922 4.2176 4.8068 4.8140 4.9752 4.9781 5.5749 5.5774 5.6244 5.6248 6.4963 6.5158 7.8046 7.8068 8.2450 8.2846 8.3703 8.3800 8.7509 8.8159 8.8881 8.9022 9.1395 9.1715 9.1799 9.2373 9.4464 9.4785 9.4796 9.5195 9.7307 9.7374 9.7440 9.8260 10.5686 10.6163 11.0170 11.0254 11.6953 11.7153 11.7432 11.7493 14.4404 14.4666 14.7460 14.7508 k = 0.1716 0.1701 0.1685 ( 2112 PWs) bands (ev): -4.3227 -4.3225 -3.0014 -2.9942 4.2238 4.2491 4.8172 4.8245 5.0493 5.0523 5.5790 5.5802 5.5846 5.5886 6.4804 6.4986 7.7922 7.7937 8.2658 8.3030 8.3778 8.3851 8.7737 8.8358 8.8924 8.9039 9.1236 9.1538 9.1737 9.2212 9.4548 9.4749 9.4959 9.5210 9.7396 9.7572 9.7618 9.8359 10.5615 10.6088 11.0956 11.1026 11.7191 11.7272 11.7589 11.7682 14.2925 14.3182 14.6480 14.6529 k = 0.1642 0.1627 0.1612 ( 2112 PWs) bands (ev): -4.3556 -4.3555 -2.9898 -2.9828 4.2564 4.2815 4.8275 4.8350 5.1235 5.1268 5.5362 5.5365 5.5944 5.5971 6.4631 6.4800 7.7794 7.7804 8.2870 8.3201 8.3877 8.3907 8.7971 8.8549 8.8976 8.9055 9.1076 9.1360 9.1674 9.2055 9.4593 9.4692 9.5133 9.5257 9.7479 9.7765 9.7784 9.8458 10.5539 10.6009 11.1744 11.1801 11.7403 11.7421 11.7721 11.7899 14.1486 14.1739 14.5505 14.5556 k = 0.1567 0.1553 0.1539 ( 2112 PWs) bands (ev): -4.3876 -4.3874 -2.9782 -2.9714 4.2898 4.3147 4.8376 4.8453 5.1975 5.2012 5.4931 5.4938 5.6042 5.6067 6.4444 6.4603 7.7663 7.7668 8.3085 8.3354 8.3968 8.4004 8.8209 8.8713 8.9054 8.9072 9.0914 9.1184 9.1608 9.1902 9.4590 9.4624 9.5304 9.5339 9.7553 9.7934 9.7954 9.8559 10.5461 10.5924 11.2529 11.2576 11.7550 11.7642 11.7862 11.8111 14.0091 14.0339 14.4535 14.4591 k = 0.1493 0.1479 0.1466 ( 2118 PWs) bands (ev): -4.4184 -4.4183 -2.9666 -2.9601 4.3238 4.3485 4.8475 4.8554 5.2695 5.2743 5.4516 5.4534 5.6140 5.6163 6.4246 6.4393 7.7530 7.7530 8.3300 8.3486 8.4035 8.4159 8.8449 8.8828 8.9087 8.9180 9.0751 9.1007 9.1541 9.1750 9.4544 9.4546 9.5449 9.5473 9.7620 9.8067 9.8137 9.8662 10.5380 10.5835 11.3306 11.3346 11.7713 11.7855 11.8017 11.8314 13.8741 13.8985 14.3573 14.3633 k = 0.1418 0.1405 0.1392 ( 2118 PWs) bands (ev): -4.4482 -4.4481 -2.9551 -2.9488 4.3583 4.3828 4.8572 4.8652 5.3322 5.3401 5.4180 5.4229 5.6240 5.6260 6.4037 6.4175 7.7391 7.7395 8.3516 8.3604 8.4109 8.4337 8.8691 8.8895 8.9104 8.9351 9.0588 9.0833 9.1474 9.1603 9.4453 9.4472 9.5575 9.5637 9.7681 9.8182 9.8313 9.8771 10.5297 10.5743 11.4072 11.4107 11.7895 11.8061 11.8188 11.8510 13.7441 13.7679 14.2618 14.2684 k = 0.1343 0.1331 0.1319 ( 2112 PWs) bands (ev): -4.4768 -4.4766 -2.9437 -2.9377 4.3931 4.4174 4.8664 4.8747 5.3431 5.3497 5.4409 5.4446 5.6342 5.6361 6.3818 6.3946 7.7252 7.7260 8.3714 8.3730 8.4190 8.4530 8.8932 8.8938 8.9122 8.9541 9.0426 9.0661 9.1411 9.1460 9.4354 9.4377 9.5710 9.5797 9.7736 9.8279 9.8482 9.8886 10.5214 10.5649 11.4823 11.4855 11.8098 11.8259 11.8376 11.8698 13.6192 13.6425 14.1672 14.1744 k = 0.1269 0.1257 0.1246 ( 2115 PWs) bands (ev): -4.5041 -4.5040 -2.9325 -2.9267 4.4280 4.4521 4.8753 4.8839 5.3116 5.3154 5.5078 5.5088 5.6446 5.6463 6.3590 6.3710 7.7114 7.7125 8.3823 8.3943 8.4279 8.4731 8.8968 8.9139 8.9170 8.9732 9.0264 9.0491 9.1321 9.1351 9.4245 9.4266 9.5847 9.5951 9.7784 9.8358 9.8641 9.9003 10.5130 10.5552 11.5555 11.5590 11.8323 11.8451 11.8581 11.8881 13.4998 13.5225 14.0735 14.0814 k = 0.1194 0.1183 0.1172 ( 2112 PWs) bands (ev): -4.5302 -4.5300 -2.9216 -2.9160 4.4630 4.4869 4.8837 4.8926 5.2747 5.2776 5.5785 5.5786 5.6553 5.6568 6.3354 6.3467 7.6975 7.6989 8.3932 8.4152 8.4373 8.4936 8.8995 8.9159 8.9402 8.9914 9.0104 9.0324 9.1190 9.1300 9.4131 9.4144 9.5984 9.6100 9.7829 9.8424 9.8790 9.9120 10.5046 10.5455 11.6263 11.6305 11.8572 11.8638 11.8805 11.9057 13.3861 13.4081 13.9809 13.9895 k = 0.1119 0.1109 0.1099 ( 2112 PWs) bands (ev): -4.5549 -4.5547 -2.9109 -2.9057 4.4978 4.5214 4.8916 4.9007 5.2378 5.2401 5.6483 5.6484 5.6663 5.6680 6.3111 6.3216 7.6841 7.6858 8.4045 8.4358 8.4474 8.5142 8.9014 8.9177 8.9624 8.9946 9.0077 9.0161 9.1068 9.1265 9.4011 9.4013 9.6117 9.6240 9.7871 9.8479 9.8925 9.9234 10.4963 10.5356 11.6944 11.7001 11.8819 11.8848 11.9049 11.9228 13.2784 13.2997 13.8894 13.8988 k = 0.1045 0.1035 0.1026 ( 2109 PWs) bands (ev): -4.5782 -4.5781 -2.9006 -2.8957 4.5322 4.5555 4.8988 4.9083 5.2019 5.2039 5.6778 5.6785 5.7169 5.7179 6.2861 6.2960 7.6712 7.6730 8.4165 8.4559 8.4582 8.5344 8.9028 8.9194 8.9791 8.9825 9.0002 9.0206 9.0965 9.1258 9.3875 9.3889 9.6247 9.6374 9.7911 9.8527 9.9047 9.9341 10.4883 10.5259 11.7594 11.7675 11.8996 11.9154 11.9311 11.9394 13.1771 13.1975 13.7992 13.8095 k = 0.0970 0.0961 0.0953 ( 2109 PWs) bands (ev): -4.6001 -4.6000 -2.8907 -2.8861 4.5661 4.5891 4.9053 4.9152 5.1675 5.1693 5.6898 5.6904 5.7836 5.7845 6.2606 6.2699 7.6584 7.6604 8.4292 8.4696 8.4754 8.5541 8.9038 8.9207 8.9640 8.9848 8.9989 9.0288 9.0896 9.1291 9.3734 9.3766 9.6372 9.6499 9.7949 9.8570 9.9152 9.9437 10.4805 10.5162 11.8205 11.8324 11.9170 11.9493 11.9556 11.9593 13.0824 13.1018 13.7105 13.7217 k = 0.0896 0.0887 0.0879 ( 2109 PWs) bands (ev): -4.6205 -4.6204 -2.8813 -2.8770 4.5993 4.6219 4.9110 4.9213 5.1349 5.1365 5.7025 5.7028 5.8479 5.8488 6.2347 6.2434 7.6461 7.6481 8.4426 8.4816 8.4943 8.5731 8.9042 8.9217 8.9494 8.9700 9.0087 9.0316 9.0888 9.1368 9.3592 9.3644 9.6490 9.6616 9.7989 9.8610 9.9240 9.9522 10.4731 10.5068 11.8773 11.8946 11.9341 11.9715 11.9868 11.9894 12.9948 13.0132 13.6235 13.6355 k = 0.0821 0.0813 0.0806 ( 2121 PWs) bands (ev): -4.6394 -4.6393 -2.8724 -2.8684 4.6315 4.6538 4.9158 4.9264 5.1043 5.1057 5.7157 5.7158 5.9093 5.9103 6.2082 6.2164 7.6341 7.6361 8.4564 8.4938 8.5122 8.5910 8.9040 8.9222 8.9354 8.9560 9.0100 9.0298 9.0958 9.1481 9.3450 9.3524 9.6602 9.6724 9.8030 9.8649 9.9308 9.9590 10.4661 10.4977 11.9295 11.9508 11.9537 11.9871 12.0212 12.0276 12.9148 12.9320 13.5382 13.5512 k = 0.0746 0.0739 0.0733 ( 2121 PWs) bands (ev): -4.6568 -4.6567 -2.8641 -2.8604 4.6626 4.6845 4.9196 4.9307 5.0759 5.0771 5.7297 5.7298 5.9674 5.9685 6.1816 6.1892 7.6228 7.6248 8.4713 8.5067 8.5292 8.6077 8.9034 8.9219 8.9222 8.9429 9.0048 9.0248 9.1087 9.1614 9.3313 9.3412 9.6707 9.6823 9.8075 9.8689 9.9358 9.9645 10.4596 10.4889 11.9677 11.9777 12.0027 12.0092 12.0549 12.0709 12.8431 12.8589 13.4552 13.4690 k = 0.0672 0.0666 0.0660 ( 2121 PWs) bands (ev): -4.6726 -4.6725 -2.8564 -2.8531 4.6925 4.7139 4.9224 4.9340 5.0498 5.0508 5.7443 5.7448 6.0219 6.0229 6.1548 6.1619 7.6121 7.6141 8.4869 8.5199 8.5452 8.6228 8.9024 8.9099 8.9204 8.9312 8.9961 9.0175 9.1243 9.1756 9.3182 9.3307 9.6805 9.6913 9.8125 9.8733 9.9388 9.9684 10.4537 10.4805 11.9845 12.0181 12.0229 12.0605 12.0901 12.1145 12.7805 12.7948 13.3746 13.3892 k = 0.0597 0.0592 0.0586 ( 2121 PWs) bands (ev): -4.6869 -4.6868 -2.8493 -2.8463 4.7209 4.7419 4.9239 4.9361 5.0261 5.0269 5.7598 5.7606 6.0720 6.0732 6.1279 6.1345 7.6022 7.6041 8.5031 8.5332 8.5599 8.6360 8.8986 8.9012 8.9157 8.9230 8.9858 9.0089 9.1405 9.1898 9.3058 9.3211 9.6894 9.6993 9.8181 9.8781 9.9397 9.9705 10.4484 10.4727 12.0013 12.0337 12.0661 12.1064 12.1265 12.1560 12.7285 12.7410 13.2969 13.3122 k = 0.0522 0.0518 0.0513 ( 2112 PWs) bands (ev): -4.6995 -4.6994 -2.8429 -2.8403 4.7478 4.7683 4.9242 4.9369 5.0050 5.0056 5.7764 5.7775 6.1000 6.1071 6.1189 6.1190 7.5931 7.5949 8.5198 8.5464 8.5734 8.6470 8.8886 8.9002 8.9072 8.9194 8.9751 8.9994 9.1564 9.2035 9.2945 9.3125 9.6975 9.7064 9.8244 9.8834 9.9386 9.9710 10.4438 10.4654 12.0184 12.0493 12.1077 12.1452 12.1639 12.1927 12.6891 12.6993 13.2226 13.2385 k = 0.0448 0.0444 0.0440 ( 2109 PWs) bands (ev): -4.7104 -4.7104 -2.8373 -2.8350 4.7729 4.7929 4.9230 4.9364 4.9866 4.9869 5.7939 5.7953 6.0737 6.0798 6.1590 6.1597 7.5849 7.5865 8.5368 8.5592 8.5850 8.6550 8.8800 8.8984 8.8998 8.9164 8.9642 8.9892 9.1712 9.2162 9.2841 9.3047 9.7047 9.7125 9.8317 9.8895 9.9358 9.9699 10.4399 10.4587 12.0359 12.0653 12.1471 12.1747 12.2014 12.2224 12.6645 12.6718 13.1525 13.1687 k = 0.0373 0.0370 0.0366 ( 2109 PWs) bands (ev): -4.7197 -4.7197 -2.8325 -2.8306 4.7962 4.8156 4.9203 4.9345 4.9709 4.9709 5.8124 5.8142 6.0470 6.0527 6.1943 6.1949 7.5777 7.5791 8.5541 8.5714 8.5949 8.6598 8.8730 8.8905 8.9003 8.9135 8.9537 8.9785 9.1849 9.2278 9.2746 9.2978 9.7110 9.7176 9.8396 9.8960 9.9310 9.9670 10.4369 10.4527 12.0537 12.0816 12.1815 12.1930 12.2383 12.2450 12.6570 12.6606 13.0876 13.1037 k = 0.0299 0.0296 0.0293 ( 2109 PWs) bands (ev): -4.7274 -4.7273 -2.8284 -2.8269 4.8175 4.8364 4.9160 4.9310 4.9578 4.9581 5.8320 5.8341 6.0206 6.0259 6.2239 6.2244 7.5716 7.5728 8.5712 8.5826 8.6028 8.6611 8.8677 8.8836 8.9023 8.9111 8.9437 8.9677 9.1973 9.2382 9.2659 9.2916 9.7163 9.7217 9.8482 9.9032 9.9246 9.9628 10.4346 10.4474 12.0720 12.0984 12.1995 12.2040 12.2660 12.2732 12.6663 12.6668 13.0295 13.0447 k = 0.0224 0.0222 0.0220 ( 2103 PWs) bands (ev): -4.7333 -4.7333 -2.8252 -2.8241 4.8368 4.8552 4.9102 4.9258 4.9475 4.9480 5.8526 5.8551 5.9947 5.9995 6.2473 6.2477 7.5669 7.5678 8.5881 8.5926 8.6086 8.6590 8.8642 8.8776 8.9060 8.9096 8.9346 8.9570 9.2085 9.2475 9.2580 9.2860 9.7206 9.7247 9.8576 9.9109 9.9168 9.9572 10.4332 10.4428 12.0909 12.1157 12.1956 12.2089 12.2913 12.3041 12.6875 12.6920 12.9797 12.9936 k = 0.0149 0.0148 0.0147 ( 2103 PWs) bands (ev): -4.7376 -4.7375 -2.8228 -2.8221 4.8541 4.8720 4.9027 4.9189 4.9402 4.9407 5.8741 5.8770 5.9691 5.9736 6.2643 6.2645 7.5634 7.5640 8.6008 8.6043 8.6119 8.6532 8.8626 8.8723 8.9095 8.9114 8.9265 8.9464 9.2184 9.2504 9.2556 9.2805 9.7239 9.7267 9.8675 9.9080 9.9189 9.9507 10.4326 10.4391 12.1102 12.1335 12.1841 12.2010 12.3169 12.3285 12.7212 12.7291 12.9315 12.9388 k = 0.0075 0.0074 0.0073 ( 2103 PWs) bands (ev): -4.7401 -4.7401 -2.8213 -2.8210 4.8692 4.8867 4.8934 4.9101 4.9359 4.9362 5.8966 5.8999 5.9442 5.9483 6.2746 6.2747 7.5614 7.5617 8.6071 8.6128 8.6194 8.6444 8.8628 8.8679 8.9111 8.9184 8.9198 8.9362 9.2273 9.2430 9.2628 9.2750 9.7262 9.7276 9.8778 9.8983 9.9272 9.9433 10.4329 10.4362 12.1299 12.1517 12.1680 12.1868 12.3367 12.3433 12.7645 12.7750 12.8709 12.8845 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -4.7410 -4.7410 -2.8207 -2.8207 4.8823 4.8823 4.8994 4.8994 4.9345 4.9345 5.9200 5.9200 5.9237 5.9237 6.2781 6.2781 7.5608 7.5608 8.6111 8.6111 8.6329 8.6329 8.8647 8.8647 8.9146 8.9146 8.9268 8.9268 9.2354 9.2354 9.2692 9.2692 9.7274 9.7274 9.8881 9.8881 9.9354 9.9354 10.4341 10.4341 12.1494 12.1494 12.1698 12.1698 12.3462 12.3462 12.8149 12.8149 12.8274 12.8274 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -4.7410 -4.7410 -2.8207 -2.8207 4.8823 4.8823 4.8994 4.8994 4.9345 4.9345 5.9200 5.9200 5.9237 5.9237 6.2781 6.2781 7.5608 7.5608 8.6111 8.6111 8.6329 8.6329 8.8647 8.8647 8.9146 8.9146 8.9268 8.9268 9.2354 9.2354 9.2692 9.2692 9.7274 9.7274 9.8881 9.8881 9.9354 9.9354 10.4341 10.4341 12.1494 12.1494 12.1698 12.1698 12.3462 12.3462 12.8149 12.8149 12.8274 12.8274 k = 0.0090-0.0001-0.0091 ( 2103 PWs) bands (ev): -4.7401 -4.7401 -2.8213 -2.8211 4.8809 4.8833 4.8991 4.8993 4.9334 4.9357 5.9186 5.9186 5.9227 5.9227 6.2784 6.2787 7.5605 7.5615 8.6087 8.6119 8.6328 8.6329 8.8549 8.8673 8.9059 8.9177 8.9294 8.9330 9.2362 9.2364 9.2708 9.2708 9.7256 9.7288 9.8859 9.8891 9.9346 9.9347 10.4350 10.4355 12.1439 12.1444 12.1620 12.1677 12.3374 12.3484 12.8121 12.8123 12.8255 12.8335 k = 0.0180-0.0002-0.0182 ( 2103 PWs) bands (ev): -4.7375 -4.7375 -2.8228 -2.8224 4.8783 4.8836 4.8983 4.8997 4.9326 4.9368 5.9130 5.9131 5.9208 5.9210 6.2797 6.2803 7.5608 7.5628 8.6045 8.6111 8.6324 8.6327 8.8415 8.8586 8.9030 8.9154 8.9339 8.9447 9.2388 9.2393 9.2754 9.2754 9.7234 9.7297 9.8826 9.8887 9.9325 9.9328 10.4380 10.4391 12.1257 12.1282 12.1458 12.1582 12.3235 12.3443 12.8047 12.8057 12.8412 12.8535 k = 0.0270-0.0002-0.0273 ( 2103 PWs) bands (ev): -4.7333 -4.7332 -2.8253 -2.8247 4.8730 4.8811 4.8984 4.9015 4.9328 4.9383 5.9029 5.9029 5.9187 5.9191 6.2818 6.2827 7.5615 7.5645 8.5985 8.6091 8.6314 8.6324 8.8259 8.8417 8.9044 8.9126 8.9390 8.9558 9.2433 9.2440 9.2828 9.2828 9.7208 9.7300 9.8781 9.8864 9.9292 9.9302 10.4430 10.4447 12.0946 12.0981 12.1256 12.1429 12.3067 12.3351 12.8066 12.8080 12.8692 12.8850 k = 0.0360-0.0003-0.0364 ( 2099 PWs) bands (ev): -4.7273 -4.7273 -2.8287 -2.8280 4.8644 4.8737 4.9012 4.9052 4.9345 4.9405 5.8885 5.8886 5.9162 5.9167 6.2849 6.2860 7.5627 7.5667 8.5909 8.6062 8.6296 8.6319 8.8090 8.8213 8.9067 8.9100 8.9441 8.9656 9.2496 9.2506 9.2924 9.2925 9.7178 9.7298 9.8721 9.8820 9.9251 9.9276 10.4499 10.4520 12.0529 12.0566 12.1019 12.1219 12.2891 12.3228 12.8212 12.8228 12.9065 12.9249 k = 0.0450-0.0004-0.0455 ( 2097 PWs) bands (ev): -4.7196 -4.7196 -2.8331 -2.8321 4.8524 4.8618 4.9062 4.9106 4.9378 4.9436 5.8700 5.8701 5.9132 5.9139 6.2886 6.2901 7.5645 7.5694 8.5817 8.6024 8.6266 8.6308 8.7914 8.7997 8.9078 8.9087 8.9490 8.9741 9.2577 9.2590 9.3038 9.3039 9.7144 9.7289 9.8646 9.8749 9.9207 9.9252 10.4581 10.4606 12.0032 12.0071 12.0742 12.0955 12.2717 12.3086 12.8483 12.8499 12.9509 12.9714 k = 0.0541-0.0005-0.0545 ( 2093 PWs) bands (ev): -4.7102 -4.7102 -2.8383 -2.8372 4.8370 4.8461 4.9130 4.9176 4.9424 4.9479 5.8475 5.8475 5.9098 5.9107 6.2930 6.2948 7.5666 7.5725 8.5710 8.5976 8.6225 8.6293 8.7737 8.7781 8.9060 8.9103 8.9534 8.9813 9.2674 9.2690 9.3166 9.3168 9.7106 9.7274 9.8555 9.8656 9.9164 9.9235 10.4674 10.4701 11.9480 11.9521 12.0429 12.0647 12.2551 12.2933 12.8869 12.8883 13.0010 13.0229 k = 0.0631-0.0006-0.0636 ( 2091 PWs) bands (ev): -4.6992 -4.6992 -2.8445 -2.8431 4.8185 4.8272 4.9213 4.9261 4.9482 4.9533 5.8209 5.8210 5.9061 5.9071 6.2980 6.3001 7.5693 7.5760 8.5589 8.5918 8.6171 8.6273 8.7563 8.7574 8.9048 8.9117 8.9574 8.9875 9.2784 9.2804 9.3301 9.3306 9.7064 9.7251 9.8447 9.8543 9.9125 9.9222 10.4773 10.4802 11.8890 11.8935 12.0090 12.0308 12.2388 12.2775 12.9355 12.9368 13.0557 13.0786 k = 0.0721-0.0007-0.0727 ( 2089 PWs) bands (ev): -4.6865 -4.6865 -2.8515 -2.8500 4.7970 4.8053 4.9309 4.9358 4.9551 4.9598 5.7906 5.7906 5.9021 5.9033 6.3034 6.3058 7.5723 7.5799 8.5456 8.5842 8.6107 8.6246 8.7382 8.7396 8.9043 8.9131 8.9611 8.9931 9.2906 9.2929 9.3443 9.3451 9.7017 9.7221 9.8325 9.8415 9.9091 9.9212 10.4873 10.4903 11.8274 11.8325 11.9734 11.9951 12.2226 12.2612 12.9929 12.9942 13.1141 13.1378 k = 0.0811-0.0007-0.0818 ( 2085 PWs) bands (ev): -4.6722 -4.6722 -2.8593 -2.8576 4.7728 4.7806 4.9416 4.9468 4.9631 4.9674 5.7565 5.7565 5.8981 5.8995 6.3091 6.3118 7.5757 7.5843 8.5312 8.5744 8.6040 8.6214 8.7213 8.7238 8.9045 8.9147 8.9644 8.9982 9.3035 9.3062 9.3588 9.3601 9.6965 9.7184 9.8192 9.8277 9.9062 9.9202 10.4971 10.5001 11.7642 11.7700 11.9370 11.9588 12.2062 12.2444 13.0580 13.0592 13.1758 13.2002 k = 0.0901-0.0008-0.0909 ( 2083 PWs) bands (ev): -4.6563 -4.6563 -2.8679 -2.8661 4.7460 4.7535 4.9535 4.9589 4.9721 4.9760 5.7188 5.7188 5.8941 5.8956 6.3150 6.3180 7.5796 7.5889 8.5160 8.5617 8.5977 8.6176 8.7068 8.7090 8.9055 8.9165 8.9676 9.0029 9.3171 9.3201 9.3732 9.3752 9.6909 9.7140 9.8051 9.8133 9.9036 9.9193 10.5061 10.5089 11.7000 11.7066 11.9007 11.9226 12.1892 12.2270 13.1297 13.1309 13.2405 13.2653 k = 0.0991-0.0009-0.1000 ( 2085 PWs) bands (ev): -4.6388 -4.6388 -2.8774 -2.8754 4.7168 4.7240 4.9664 4.9719 4.9822 4.9859 5.6776 5.6776 5.8901 5.8918 6.3210 6.3244 7.5838 7.5939 8.5002 8.5462 8.5919 8.6132 8.6945 8.6952 8.9074 8.9187 8.9707 9.0075 9.3309 9.3344 9.3875 9.3903 9.6846 9.7088 9.7906 9.7986 9.9015 9.9184 10.5138 10.5164 11.6353 11.6427 11.8649 11.8873 12.1716 12.2091 13.2067 13.2080 13.3079 13.3331 k = 0.1081-0.0010-0.1091 ( 2089 PWs) bands (ev): -4.6198 -4.6197 -2.8875 -2.8854 4.6854 4.6923 4.9798 4.9853 4.9935 4.9972 5.6331 5.6331 5.8863 5.8882 6.3271 6.3308 7.5882 7.5992 8.4842 8.5286 8.5867 8.6083 8.6823 8.6843 8.9102 8.9214 8.9740 9.0122 9.3447 9.3488 9.4014 9.4051 9.6778 9.7030 9.7759 9.7841 9.8997 9.9175 10.5198 10.5221 11.5703 11.5787 11.8305 11.8536 12.1533 12.1907 13.2881 13.2896 13.3779 13.4034 k = 0.1171-0.0011-0.1182 ( 2093 PWs) bands (ev): -4.5992 -4.5992 -2.8984 -2.8962 4.6519 4.6586 4.9934 4.9985 5.0064 5.0104 5.5857 5.5857 5.8828 5.8848 6.3332 6.3373 7.5930 7.6047 8.4682 8.5098 8.5819 8.6030 8.6704 8.6755 8.9140 8.9246 8.9774 9.0169 9.3583 9.3631 9.4148 9.4196 9.6704 9.6966 9.7615 9.7700 9.8983 9.9166 10.5237 10.5256 11.5053 11.5147 11.7979 11.8218 12.1344 12.1718 13.3728 13.3745 13.4504 13.4761 k = 0.1261-0.0012-0.1273 ( 2091 PWs) bands (ev): -4.5772 -4.5772 -2.9099 -2.9076 4.6166 4.6231 5.0067 5.0112 5.0213 5.0259 5.5357 5.5357 5.8795 5.8818 6.3392 6.3436 7.5980 7.6104 8.4524 8.4904 8.5776 8.5975 8.6594 8.6680 8.9188 8.9284 8.9812 9.0218 9.3714 9.3771 9.4275 9.4335 9.6624 9.6899 9.7476 9.7568 9.8973 9.9159 10.5250 10.5265 11.4405 11.4508 11.7675 11.7924 12.1150 12.1523 13.4594 13.4616 13.5254 13.5512 k = 0.1351-0.0012-0.1364 ( 2089 PWs) bands (ev): -4.5537 -4.5537 -2.9220 -2.9196 4.5797 4.5859 5.0193 5.0233 5.0381 5.0432 5.4833 5.4833 5.8767 5.8791 6.3450 6.3498 7.6032 7.6163 8.4370 8.4707 8.5735 8.5916 8.6491 8.6614 8.9246 8.9329 8.9854 9.0270 9.3837 9.3905 9.4393 9.4467 9.6540 9.6829 9.7344 9.7446 9.8968 9.9154 10.5235 10.5245 11.3758 11.3872 11.7398 11.7659 12.0950 12.1325 13.5469 13.5497 13.6027 13.6286 k = 0.1441-0.0013-0.1455 ( 2089 PWs) bands (ev): -4.5289 -4.5288 -2.9347 -2.9322 4.5412 4.5472 5.0313 5.0350 5.0564 5.0619 5.4293 5.4293 5.8742 5.8769 6.3507 6.3559 7.6086 7.6224 8.4221 8.4512 8.5698 8.5855 8.6396 8.6555 8.9314 8.9379 8.9900 9.0325 9.3947 9.4030 9.4499 9.4589 9.6452 9.6759 9.7221 9.7337 9.8968 9.9152 10.5186 10.5192 11.3114 11.3239 11.7150 11.7424 12.0746 12.1123 13.6341 13.6376 13.6823 13.7081 k = 0.1532-0.0014-0.1546 ( 2093 PWs) bands (ev): -4.5027 -4.5026 -2.9480 -2.9453 4.5014 4.5072 5.0421 5.0456 5.0760 5.0817 5.3743 5.3745 5.8722 5.8751 6.3561 6.3617 7.6142 7.6286 8.4077 8.4319 8.5663 8.5793 8.6307 8.6502 8.9391 8.9433 8.9952 9.0382 9.4041 9.4142 9.4591 9.4701 9.6365 9.6691 9.7109 9.7241 9.8973 9.9155 10.5103 10.5105 11.2473 11.2609 11.6935 11.7220 12.0538 12.0919 13.7198 13.7240 13.7639 13.7896 k = 0.1622-0.0015-0.1636 ( 2099 PWs) bands (ev): -4.4752 -4.4751 -2.9617 -2.9589 4.4605 4.4660 5.0504 5.0539 5.0966 5.1025 5.3201 5.3204 5.8706 5.8737 6.3612 6.3673 7.6198 7.6348 8.3939 8.4130 8.5630 8.5730 8.6226 8.6456 8.9477 8.9493 9.0011 9.0443 9.4114 9.4237 9.4668 9.4801 9.6283 9.6629 9.7011 9.7161 9.8986 9.9163 10.4982 10.4983 11.1836 11.1983 11.6751 11.7049 12.0329 12.0714 13.8029 13.8079 13.8474 13.8731 k = 0.1712-0.0016-0.1727 ( 2103 PWs) bands (ev): -4.4464 -4.4464 -2.9758 -2.9730 4.4185 4.4239 5.0535 5.0570 5.1181 5.1242 5.2698 5.2704 5.8695 5.8729 6.3661 6.3725 7.6255 7.6411 8.3806 8.3946 8.5601 8.5669 8.6152 8.6416 8.9556 8.9573 9.0078 9.0507 9.4162 9.4310 9.4728 9.4890 9.6212 9.6573 9.6929 9.7095 9.9006 9.9178 10.4825 10.4827 11.1202 11.1360 11.6600 11.6910 12.0119 12.0509 13.8822 13.8880 13.9326 13.9583 k = 0.1802-0.0017-0.1818 ( 2107 PWs) bands (ev): -4.4165 -4.4165 -2.9903 -2.9874 4.3758 4.3810 5.0454 5.0490 5.1404 5.1467 5.2296 5.2305 5.8689 5.8726 6.3707 6.3776 7.6312 7.6473 8.3678 8.3767 8.5574 8.5608 8.6085 8.6381 8.9621 8.9676 9.0155 9.0575 9.4182 9.4355 9.4772 9.4967 9.6158 9.6522 9.6870 9.7043 9.9035 9.9201 10.4634 10.4636 11.0573 11.0742 11.6479 11.6800 11.9910 12.0306 13.9567 13.9633 14.0194 14.0451 k = 0.1892-0.0017-0.1909 ( 2103 PWs) bands (ev): -4.3854 -4.3854 -3.0052 -3.0022 4.3324 4.3373 5.0190 5.0224 5.1632 5.1698 5.2072 5.2083 5.8688 5.8728 6.3750 6.3824 7.6369 7.6536 8.3553 8.3592 8.5551 8.5551 8.6027 8.6354 8.9689 8.9786 9.0242 9.0648 9.4172 9.4364 9.4804 9.5034 9.6124 9.6471 9.6839 9.7007 9.9073 9.9232 10.4413 10.4413 10.9948 11.0128 11.6387 11.6718 11.9704 12.0106 14.0254 14.0328 14.1076 14.1332 k = 0.1982-0.0018-0.2000 ( 2099 PWs) bands (ev): -4.3533 -4.3533 -3.0203 -3.0173 4.2884 4.2932 4.9742 4.9772 5.1858 5.1927 5.2037 5.2048 5.8692 5.8735 6.3791 6.3869 7.6426 7.6598 8.3422 8.3432 8.5497 8.5530 8.5977 8.6333 8.9756 8.9902 9.0340 9.0726 9.4132 9.4335 9.4829 9.5091 9.6107 9.6412 9.6841 9.6987 9.9121 9.9273 10.4160 10.4163 10.9329 10.9519 11.6319 11.6658 11.9504 11.9911 14.0875 14.0958 14.1969 14.2223 k = 0.2072-0.0019-0.2091 ( 2101 PWs) bands (ev): -4.3202 -4.3202 -3.0356 -3.0326 4.2441 4.2487 4.9175 4.9201 5.2041 5.2074 5.2175 5.2202 5.8700 5.8746 6.3829 6.3912 7.6482 7.6658 8.3255 8.3311 8.5449 8.5512 8.5934 8.6320 8.9822 9.0022 9.0448 9.0808 9.4066 9.4269 9.4847 9.5136 9.6102 9.6347 9.6872 9.6981 9.9179 9.9322 10.3881 10.3889 10.8715 10.8915 11.6270 11.6617 11.9311 11.9724 14.1425 14.1518 14.2868 14.3119 k = 0.2162-0.0020-0.2182 ( 2105 PWs) bands (ev): -4.2862 -4.2862 -3.0511 -3.0481 4.1996 4.2040 4.8544 4.8568 5.2189 5.2206 5.2404 5.2448 5.8713 5.8762 6.3864 6.3951 7.6536 7.6716 8.3092 8.3192 8.5406 8.5496 8.5899 8.6313 8.9886 9.0144 9.0566 9.0895 9.3978 9.4173 9.4858 9.5171 9.6102 9.6276 9.6926 9.6992 9.9245 9.9381 10.3581 10.3596 10.8107 10.8317 11.6237 11.6588 11.9128 11.9545 14.1902 14.2005 14.3768 14.4016 k = 0.2252-0.0021-0.2273 ( 2107 PWs) bands (ev): -4.2514 -4.2513 -3.0667 -3.0637 4.1550 4.1592 4.7879 4.7901 5.2352 5.2365 5.2655 5.2703 5.8729 5.8782 6.3897 6.3988 7.6589 7.6773 8.2933 8.3072 8.5369 8.5483 8.5872 8.6315 8.9949 9.0266 9.0693 9.0989 9.3873 9.4057 9.4861 9.5196 9.6102 9.6202 9.6995 9.7019 9.9321 9.9448 10.3266 10.3288 10.7507 10.7726 11.6213 11.6565 11.8960 11.9378 14.2306 14.2417 14.4660 14.4904 k = 0.2342-0.0021-0.2364 ( 2101 PWs) bands (ev): -4.2158 -4.2158 -3.0824 -3.0794 4.1105 4.1145 4.7195 4.7216 5.2531 5.2543 5.2916 5.2964 5.8750 5.8807 6.3928 6.4023 7.6640 7.6827 8.2777 8.2952 8.5341 8.5473 8.5855 8.6325 9.0011 9.0387 9.0829 9.1090 9.3758 9.3927 9.4856 9.5210 9.6098 9.6129 9.7061 9.7076 9.9404 9.9523 10.2942 10.2972 10.6915 10.7144 11.6193 11.6542 11.8810 11.9226 14.2636 14.2755 14.5537 14.5776 k = 0.2432-0.0022-0.2455 ( 2095 PWs) bands (ev): -4.1796 -4.1795 -3.0981 -3.0951 4.0661 4.0699 4.6500 4.6519 5.2722 5.2733 5.3181 5.3228 5.8775 5.8835 6.3956 6.4056 7.6688 7.6878 8.2625 8.2832 8.5320 8.5465 8.5845 8.6343 9.0071 9.0504 9.0970 9.1198 9.3635 9.3787 9.4842 9.5214 9.6056 9.6088 9.7112 9.7160 9.9494 9.9604 10.2615 10.2653 10.6335 10.6571 11.6171 11.6511 11.8682 11.9091 14.2897 14.3023 14.6388 14.6620 k = 0.2523-0.0023-0.2546 ( 2097 PWs) bands (ev): -4.1428 -4.1427 -3.1138 -3.1108 4.0221 4.0257 4.5798 4.5817 5.2922 5.2933 5.3450 5.3495 5.8802 5.8866 6.3983 6.4086 7.6734 7.6926 8.2476 8.2711 8.5305 8.5457 8.5842 8.6369 9.0129 9.0613 9.1115 9.1313 9.3509 9.3643 9.4820 9.5207 9.5983 9.6072 9.7167 9.7242 9.9587 9.9688 10.2292 10.2338 10.5767 10.6010 11.6143 11.6468 11.8579 11.8976 14.3091 14.3223 14.7199 14.7424 k = 0.2613-0.0024-0.2637 ( 2099 PWs) bands (ev): -4.1056 -4.1055 -3.1294 -3.1264 3.9784 3.9818 4.5095 4.5113 5.3129 5.3138 5.3721 5.3765 5.8832 5.8900 6.4007 6.4114 7.6776 7.6969 8.2331 8.2589 8.5297 8.5450 8.5848 8.6402 9.0185 9.0715 9.1262 9.1434 9.3382 9.3498 9.4789 9.5189 9.5911 9.6051 9.7221 9.7318 9.9683 9.9774 10.1980 10.2034 10.5215 10.5462 11.6103 11.6406 11.8505 11.8882 14.3225 14.3362 14.7955 14.8172 k = 0.2703-0.0025-0.2727 ( 2097 PWs) bands (ev): -4.0680 -4.0679 -3.1449 -3.1420 3.9352 3.9385 4.4393 4.4411 5.3340 5.3349 5.3995 5.4036 5.8865 5.8936 6.4030 6.4140 7.6814 7.7009 8.2191 8.2469 8.5292 8.5443 8.5863 8.6442 9.0239 9.0810 9.1407 9.1558 9.3262 9.3357 9.4751 9.5163 9.5842 9.6026 9.7268 9.7380 9.9777 9.9858 10.1691 10.1750 10.4682 10.4933 11.6049 11.6324 11.8460 11.8811 14.3305 14.3445 14.8639 14.8848 k = 0.2793-0.0026-0.2818 ( 2099 PWs) bands (ev): -4.0301 -4.0301 -3.1602 -3.1573 3.8927 3.8957 4.3697 4.3713 5.3555 5.3563 5.4269 5.4308 5.8899 5.8974 6.4052 6.4165 7.6848 7.7042 8.2057 8.2350 8.5290 8.5436 8.5885 8.6488 9.0291 9.0895 9.1546 9.1681 9.3148 9.3221 9.4706 9.5127 9.5774 9.5998 9.7300 9.7420 9.9865 9.9935 10.1435 10.1494 10.4174 10.4425 11.5980 11.6222 11.8441 11.8762 14.3337 14.3478 14.9234 14.9434 k = 0.2883-0.0026-0.2909 ( 2103 PWs) bands (ev): -3.9922 -3.9921 -3.1753 -3.1724 3.8508 3.8536 4.3008 4.3023 5.3772 5.3780 5.4544 5.4579 5.8935 5.9013 6.4073 6.4188 7.6877 7.7071 8.1929 8.2234 8.5290 8.5428 8.5916 8.6541 9.0341 9.0972 9.1673 9.1798 9.3049 9.3098 9.4654 9.5081 9.5709 9.5968 9.7309 9.7430 9.9943 9.9999 10.1221 10.1274 10.3699 10.3945 11.5894 11.6103 11.8445 11.8734 14.3328 14.3469 14.9719 14.9911 k = 0.2973-0.0027-0.3000 ( 2105 PWs) bands (ev): -3.9542 -3.9542 -3.1901 -3.1873 3.8097 3.8123 4.2329 4.2343 5.3990 5.3998 5.4818 5.4850 5.8972 5.9053 6.4092 6.4209 7.6901 7.7094 8.1808 8.2121 8.5289 8.5417 8.5956 8.6598 9.0389 9.1041 9.1781 9.1901 9.2973 9.2994 9.4595 9.5026 9.5647 9.5937 9.7290 9.7403 10.0002 10.0041 10.1062 10.1102 10.3266 10.3501 11.5794 11.5969 11.8467 11.8725 14.3283 14.3424 15.0078 15.0262 k = 0.3063-0.0028-0.3091 ( 2107 PWs) bands (ev): -3.9164 -3.9163 -3.2046 -3.2019 3.7694 3.7718 4.1662 4.1676 5.4209 5.4217 5.5090 5.5119 5.9010 5.9094 6.4111 6.4229 7.6920 7.7110 8.1696 8.2014 8.5287 8.5404 8.6003 8.6659 9.0434 9.1103 9.1860 9.1979 9.2919 9.2927 9.4530 9.4962 9.5588 9.5905 9.7236 9.7334 10.0035 10.0045 10.0965 10.0985 10.2889 10.3103 11.5681 11.5826 11.8502 11.8731 14.3210 14.3350 15.0297 15.0474 k = 0.3153-0.0029-0.3182 ( 2103 PWs) bands (ev): -3.8788 -3.8788 -3.2187 -3.2161 3.7299 3.7322 4.1011 4.1024 5.4428 5.4435 5.5360 5.5385 5.9048 5.9136 6.4130 6.4249 7.6933 7.7120 8.1593 8.1913 8.5283 8.5388 8.6058 8.6725 9.0478 9.1157 9.1904 9.2021 9.2883 9.2921 9.4459 9.4887 9.5534 9.5873 9.7148 9.7221 9.9995 10.0029 10.0931 10.0932 10.2585 10.2768 11.5558 11.5676 11.8547 11.8750 14.3114 14.3251 15.0369 15.0539 k = 0.3243-0.0030-0.3273 ( 2109 PWs) bands (ev): -3.8416 -3.8416 -3.2324 -3.2299 3.6914 3.6934 4.0378 4.0390 5.4645 5.4652 5.5627 5.5647 5.9086 5.9177 6.4148 6.4267 7.6938 7.7121 8.1499 8.1819 8.5273 8.5367 8.6119 8.6792 9.0517 9.1201 9.1911 9.2021 9.2889 9.2950 9.4382 9.4802 9.5483 9.5840 9.7026 9.7070 9.9877 9.9970 10.0941 10.0956 10.2366 10.2508 11.5427 11.5521 11.8597 11.8777 14.3001 14.3134 15.0294 15.0459 k = 0.3333-0.0031-0.3364 ( 2101 PWs) bands (ev): -3.8050 -3.8050 -3.2457 -3.2433 3.6538 3.6556 3.9766 3.9777 5.4860 5.4866 5.5890 5.5906 5.9124 5.9218 6.4166 6.4284 7.6938 7.7116 8.1418 8.1735 8.5259 8.5341 8.6186 8.6860 9.0555 9.1237 9.1890 9.1992 9.2928 9.3011 9.4301 9.4707 9.5436 9.5807 9.6879 9.6890 9.9693 9.9849 10.1010 10.1038 10.2235 10.2334 11.5290 11.5365 11.8650 11.8811 14.2874 14.3004 15.0079 15.0240 k = 0.3423-0.0031-0.3455 ( 2109 PWs) bands (ev): -3.7691 -3.7690 -3.2585 -3.2562 3.6170 3.6186 3.9177 3.9186 5.5071 5.5077 5.6147 5.6159 5.9162 5.9257 6.4183 6.4300 7.6930 7.7101 8.1347 8.1659 8.5237 8.5308 8.6256 8.6927 9.0588 9.1261 9.1853 9.1947 9.2983 9.3087 9.4214 9.4601 9.5392 9.5772 9.6689 9.6713 9.9456 9.9670 10.1124 10.1168 10.2181 10.2241 11.5150 11.5208 11.8704 11.8847 14.2739 14.2864 14.9740 14.9897 k = 0.3514-0.0032-0.3546 ( 2111 PWs) bands (ev): -3.7339 -3.7339 -3.2709 -3.2686 3.5812 3.5826 3.8614 3.8622 5.5279 5.5284 5.6397 5.6405 5.9198 5.9295 6.4200 6.4316 7.6916 7.7080 8.1289 8.1594 8.5210 8.5271 8.6329 8.6993 9.0619 9.1273 9.1811 9.1903 9.3039 9.3166 9.4125 9.4487 9.5349 9.5734 9.6481 9.6539 9.9190 9.9447 10.1277 10.1337 10.2187 10.2216 11.5008 11.5053 11.8756 11.8885 14.2598 14.2718 14.9294 14.9448 k = 0.3604-0.0033-0.3637 ( 2109 PWs) bands (ev): -3.6998 -3.6998 -3.2826 -3.2805 3.5464 3.5475 3.8080 3.8086 5.5481 5.5486 5.6641 5.6644 5.9233 5.9332 6.4217 6.4331 7.6895 7.7051 8.1244 8.1539 8.5176 8.5228 8.6405 8.7057 9.0647 9.1271 9.1771 9.1868 9.3083 9.3238 9.4037 9.4370 9.5307 9.5691 9.6275 9.6368 9.8913 9.9200 10.1458 10.1537 10.2239 10.2244 11.4867 11.4901 11.8806 11.8922 14.2455 14.2569 14.8763 14.8915 k = 0.3694-0.0034-0.3728 ( 2111 PWs) bands (ev): -3.6668 -3.6668 -3.2938 -3.2918 3.5123 3.5133 3.7578 3.7582 5.5677 5.5681 5.6875 5.6877 5.9267 5.9367 6.4235 6.4344 7.6868 7.7014 8.1210 8.1495 8.5135 8.5178 8.6480 8.7116 9.0672 9.1255 9.1736 9.1846 9.3105 9.3292 9.3954 9.4252 9.5261 9.5639 9.6081 9.6208 9.8640 9.8945 10.1658 10.1757 10.2308 10.2324 11.4726 11.4752 11.8852 11.8958 14.2313 14.2421 14.8170 14.8318 k = 0.3784-0.0035-0.3818 ( 2113 PWs) bands (ev): -3.6351 -3.6351 -3.3044 -3.3025 3.4792 3.4800 3.7110 3.7113 5.5866 5.5870 5.7097 5.7103 5.9299 5.9400 6.4252 6.4358 7.6835 7.6972 8.1189 8.1461 8.5088 8.5122 8.6556 8.7171 9.0694 9.1230 9.1712 9.1839 9.3097 9.3315 9.3880 9.4145 9.5207 9.5573 9.5908 9.6071 9.8379 9.8694 10.1865 10.1984 10.2406 10.2440 11.4587 11.4607 11.8893 11.8990 14.2173 14.2275 14.7533 14.7678 k = 0.3874-0.0035-0.3909 ( 2113 PWs) bands (ev): -3.6049 -3.6048 -3.3143 -3.3125 3.4470 3.4476 3.6678 3.6679 5.6047 5.6050 5.7308 5.7319 5.9331 5.9431 6.4269 6.4370 7.6797 7.6924 8.1179 8.1437 8.5036 8.5062 8.6629 8.7220 9.0715 9.1198 9.1698 9.1846 9.3054 9.3294 9.3818 9.4059 9.5141 9.5492 9.5767 9.5963 9.8138 9.8456 10.2064 10.2195 10.2547 10.2591 11.4452 11.4467 11.8930 11.9018 14.2038 14.2133 14.6872 14.7013 k = 0.3964-0.0036-0.4000 ( 2119 PWs) bands (ev): -3.5762 -3.5762 -3.3236 -3.3219 3.4158 3.4162 3.6283 3.6283 5.6218 5.6221 5.7507 5.7522 5.9360 5.9460 6.4286 6.4382 7.6756 7.6872 8.1179 8.1422 8.4978 8.4997 8.6700 8.7262 9.0735 9.1164 9.1696 9.1861 9.2978 9.3224 9.3764 9.3996 9.5063 9.5399 9.5662 9.5884 9.7920 9.8235 10.2239 10.2363 10.2746 10.2779 11.4320 11.4333 11.8961 11.9042 14.1910 14.1997 14.6205 14.6341 k = 0.4054-0.0037-0.4091 ( 2118 PWs) bands (ev): -3.5493 -3.5493 -3.3321 -3.3306 3.3858 3.3860 3.5926 3.5927 5.6380 5.6382 5.7695 5.7714 5.9387 5.9486 6.4303 6.4392 7.6713 7.6818 8.1189 8.1416 8.4917 8.4930 8.6768 8.7297 9.0755 9.1133 9.1705 9.1883 9.2878 9.3112 9.3712 9.3949 9.4981 9.5306 9.5592 9.5827 9.7727 9.8033 10.2387 10.2491 10.2992 10.3004 11.4194 11.4204 11.8987 11.9061 14.1789 14.1869 14.5545 14.5675 k = 0.4144-0.0038-0.4182 ( 2118 PWs) bands (ev): -3.5243 -3.5243 -3.3400 -3.3386 3.3572 3.3572 3.5607 3.5609 5.6530 5.6532 5.7869 5.7892 5.9413 5.9510 6.4320 6.4402 7.6668 7.6762 8.1207 8.1416 8.4853 8.4861 8.6832 8.7324 9.0777 9.1106 9.1725 9.1910 9.2762 9.2973 9.3655 9.3902 9.4906 9.5221 9.5548 9.5784 9.7559 9.7852 10.2512 10.2597 10.3252 10.3258 11.4072 11.4081 11.9008 11.9076 14.1677 14.1749 14.4906 14.5029 k = 0.4234-0.0039-0.4273 ( 2118 PWs) bands (ev): -3.5014 -3.5014 -3.3471 -3.3459 3.3301 3.3302 3.5326 3.5329 5.6668 5.6670 5.8028 5.8055 5.9438 5.9531 6.4336 6.4411 7.6623 7.6707 8.1231 8.1422 8.4789 8.4792 8.6892 8.7342 9.0800 9.1085 9.1753 9.1939 9.2639 9.2821 9.3589 9.3842 9.4850 9.5149 9.5523 9.5750 9.7417 9.7691 10.2619 10.2689 10.3509 10.3528 11.3958 11.3966 11.9024 11.9085 14.1574 14.1639 14.4300 14.4415 k = 0.4324-0.0040-0.4364 ( 2118 PWs) bands (ev): -3.4806 -3.4806 -3.3535 -3.3524 3.3050 3.3051 3.5082 3.5085 5.6794 5.6795 5.8173 5.8201 5.9460 5.9549 6.4351 6.4419 7.6580 7.6653 8.1259 8.1431 8.4726 8.4726 8.6946 8.7353 9.0827 9.1071 9.1790 9.1967 9.2518 9.2665 9.3514 9.3765 9.4816 9.5092 9.5510 9.5720 9.7297 9.7548 10.2713 10.2771 10.3765 10.3791 11.3851 11.3858 11.9036 11.9091 14.1482 14.1539 14.3738 14.3843 k = 0.4414-0.0040-0.4455 ( 2116 PWs) bands (ev): -3.4621 -3.4621 -3.3591 -3.3581 3.2822 3.2824 3.4872 3.4876 5.6906 5.6907 5.8302 5.8331 5.9482 5.9564 6.4366 6.4426 7.6540 7.6603 8.1291 8.1442 8.4664 8.4666 8.6997 8.7356 9.0857 9.1063 9.1832 9.1989 9.2410 9.2515 9.3433 9.3673 9.4803 9.5048 9.5504 9.5694 9.7200 9.7425 10.2795 10.2844 10.4011 10.4041 11.3752 11.3760 11.9044 11.9092 14.1400 14.1450 14.3227 14.3322 k = 0.4505-0.0041-0.4546 ( 2120 PWs) bands (ev): -3.4460 -3.4460 -3.3639 -3.3631 3.2620 3.2622 3.4696 3.4699 5.7003 5.7004 5.8414 5.8443 5.9502 5.9576 6.4380 6.4431 7.6503 7.6555 8.1324 8.1453 8.4607 8.4610 8.7043 8.7351 9.0891 9.1062 9.1876 9.1993 9.2326 9.2376 9.3349 9.3573 9.4804 9.5014 9.5504 9.5669 9.7123 9.7318 10.2866 10.2906 10.4238 10.4269 11.3664 11.3671 11.9049 11.9090 14.1330 14.1372 14.2776 14.2859 k = 0.4595-0.0042-0.4637 ( 2122 PWs) bands (ev): -3.4325 -3.4325 -3.3679 -3.3673 3.2448 3.2450 3.4552 3.4554 5.7085 5.7086 5.8509 5.8536 5.9520 5.9585 6.4392 6.4435 7.6471 7.6514 8.1356 8.1463 8.4557 8.4561 8.7084 8.7340 9.0926 9.1066 9.1914 9.1967 9.2259 9.2280 9.3269 9.3470 9.4815 9.4989 9.5509 9.5646 9.7065 9.7228 10.2927 10.2959 10.4440 10.4469 11.3587 11.3593 11.9052 11.9086 14.1272 14.1305 14.2391 14.2462 k = 0.4685-0.0043-0.4728 ( 2112 PWs) bands (ev): -3.4215 -3.4215 -3.3712 -3.3706 3.2308 3.2309 3.4438 3.4440 5.7152 5.7153 5.8587 5.8611 5.9537 5.9590 6.4404 6.4438 7.6446 7.6479 8.1387 8.1471 8.4516 8.4520 8.7123 8.7324 9.0965 9.1075 9.1919 9.1932 9.2183 9.2270 9.3200 9.3372 9.4832 9.4968 9.5518 9.5626 9.7025 9.7153 10.2977 10.3002 10.4612 10.4637 11.3523 11.3529 11.9054 11.9081 14.1226 14.1251 14.2079 14.2136 k = 0.4775-0.0044-0.4819 ( 2120 PWs) bands (ev): -3.4133 -3.4133 -3.3736 -3.3732 3.2200 3.2202 3.4353 3.4355 5.7202 5.7203 5.8647 5.8665 5.9553 5.9592 6.4414 6.4438 7.6427 7.6451 8.1414 8.1475 8.4484 8.4488 8.7158 8.7303 9.1002 9.1081 9.1866 9.1906 9.2167 9.2271 9.3147 9.3282 9.4852 9.4949 9.5528 9.5605 9.6999 9.7092 10.3015 10.3032 10.4747 10.4766 11.3474 11.3479 11.9056 11.9075 14.1191 14.1209 14.1843 14.1885 k = 0.4865-0.0045-0.4909 ( 2118 PWs) bands (ev): -3.4077 -3.4077 -3.3752 -3.3749 3.2128 3.2129 3.4297 3.4299 5.7236 5.7236 5.8688 5.8700 5.9566 5.9590 6.4422 6.4437 7.6416 7.6430 8.1437 8.1474 8.4463 8.4465 8.7191 8.7278 9.1036 9.1085 9.1827 9.1860 9.2193 9.2269 9.3120 9.3207 9.4872 9.4931 9.5540 9.5587 9.6989 9.7046 10.3042 10.3052 10.4842 10.4853 11.3441 11.3444 11.9058 11.9069 14.1169 14.1179 14.1687 14.1713 k = 0.4955-0.0045-0.5000 ( 2120 PWs) bands (ev): -3.4049 -3.4049 -3.3759 -3.3758 3.2092 3.2092 3.4270 3.4270 5.7253 5.7253 5.8711 5.8715 5.9577 5.9585 6.4429 6.4434 7.6412 7.6417 8.1455 8.1467 8.4453 8.4453 8.7222 8.7251 9.1063 9.1079 9.1812 9.1824 9.2226 9.2254 9.3121 9.3151 9.4892 9.4912 9.5553 9.5569 9.6994 9.7013 10.3057 10.3060 10.4891 10.4896 11.3425 11.3426 11.9060 11.9064 14.1159 14.1163 14.1614 14.1622 k = 0.5045 0.4909-0.0091 ( 2120 PWs) bands (ev): -3.4049 -3.4049 -3.3759 -3.3758 3.2092 3.2093 3.4269 3.4270 5.7254 5.7254 5.8712 5.8716 5.9578 5.9586 6.4426 6.4431 7.6413 7.6418 8.1454 8.1466 8.4449 8.4450 8.7220 8.7249 9.1065 9.1081 9.1812 9.1824 9.2226 9.2253 9.3124 9.3154 9.4895 9.4915 9.5550 9.5565 9.6997 9.7016 10.3057 10.3061 10.4888 10.4892 11.3427 11.3428 11.9062 11.9066 14.1159 14.1162 14.1613 14.1622 k = 0.5000 0.4954-0.0091 ( 2116 PWs) bands (ev): -3.4046 -3.4046 -3.3760 -3.3760 3.2088 3.2088 3.4266 3.4266 5.7256 5.7256 5.8717 5.8717 5.9582 5.9582 6.4429 6.4429 7.6415 7.6415 8.1461 8.1461 8.4448 8.4448 8.7235 8.7235 9.1074 9.1074 9.1815 9.1815 9.2241 9.2241 9.3136 9.3136 9.4906 9.4906 9.5558 9.5558 9.7006 9.7006 10.3061 10.3061 10.4896 10.4896 11.3425 11.3425 11.9064 11.9064 14.1158 14.1158 14.1607 14.1607 k = 0.5000 0.4954-0.0091 ( 2116 PWs) bands (ev): -3.4046 -3.4046 -3.3760 -3.3760 3.2088 3.2088 3.4266 3.4266 5.7256 5.7256 5.8717 5.8717 5.9582 5.9582 6.4429 6.4429 7.6415 7.6415 8.1461 8.1461 8.4448 8.4448 8.7235 8.7235 9.1074 9.1074 9.1815 9.1815 9.2241 9.2241 9.3136 9.3136 9.4906 9.4906 9.5558 9.5558 9.7006 9.7006 10.3061 10.3061 10.4896 10.4896 11.3425 11.3425 11.9064 11.9064 14.1158 14.1158 14.1607 14.1607 k = 0.5001 0.4956 0.0038 ( 2118 PWs) bands (ev): -3.4044 -3.4040 -3.3757 -3.3755 3.2094 3.2100 3.4274 3.4275 5.7230 5.7236 5.8708 5.8711 5.9568 5.9569 6.4414 6.4429 7.6425 7.6429 8.1442 8.1476 8.4425 8.4482 8.7227 8.7247 9.1018 9.1095 9.1674 9.1957 9.2028 9.2447 9.3100 9.3163 9.4896 9.4918 9.5546 9.5570 9.6983 9.7017 10.3017 10.3056 10.4868 10.4915 11.3390 11.3398 11.9012 11.9073 14.1215 14.1230 14.1658 14.1673 k = 0.5002 0.4957 0.0168 ( 2118 PWs) bands (ev): -3.4035 -3.4027 -3.3749 -3.3745 3.2120 3.2131 3.4298 3.4302 5.7158 5.7169 5.8685 5.8691 5.9527 5.9529 6.4382 6.4413 7.6462 7.6469 8.1420 8.1488 8.4414 8.4527 8.7223 8.7263 9.0913 9.1090 9.1536 9.1818 9.2097 9.2639 9.3056 9.3180 9.4892 9.4936 9.5535 9.5583 9.6952 9.7019 10.2927 10.3002 10.4831 10.4922 11.3292 11.3308 11.8916 11.9037 14.1400 14.1429 14.1827 14.1857 k = 0.5004 0.4958 0.0297 ( 2116 PWs) bands (ev): -3.4019 -3.4007 -3.3733 -3.3727 3.2164 3.2181 3.4340 3.4345 5.7042 5.7057 5.8646 5.8655 5.9463 5.9465 6.4335 6.4380 7.6521 7.6532 8.1396 8.1497 8.4414 8.4582 8.7220 8.7282 9.0754 9.1066 9.1375 9.1657 9.2223 9.2807 9.3012 9.3192 9.4890 9.4960 9.5523 9.5598 9.6912 9.7013 10.2795 10.2905 10.4786 10.4918 11.3136 11.3158 11.8777 11.8956 14.1709 14.1753 14.2112 14.2157 k = 0.5005 0.4959 0.0426 ( 2118 PWs) bands (ev): -3.3995 -3.3979 -3.3712 -3.3704 3.2227 3.2249 3.4399 3.4405 5.6881 5.6900 5.8588 5.8598 5.9379 5.9380 6.4272 6.4332 7.6604 7.6618 8.1370 8.1501 8.4425 8.4646 8.7214 8.7303 9.0550 9.1006 9.1182 9.1563 9.2331 9.2888 9.3020 9.3206 9.4890 9.4989 9.5511 9.5615 9.6864 9.6999 10.2627 10.2768 10.4732 10.4900 11.2923 11.2952 11.8595 11.8828 14.2138 14.2195 14.2513 14.2573 k = 0.5006 0.4960 0.0555 ( 2120 PWs) bands (ev): -3.3964 -3.3945 -3.3684 -3.3674 3.2308 3.2335 3.4475 3.4483 5.6678 5.6701 5.8507 5.8516 5.9280 5.9282 6.4194 6.4267 7.6709 7.6725 8.1342 8.1501 8.4448 8.4719 8.7203 8.7324 9.0313 9.0827 9.1064 9.1509 9.2419 9.2847 9.3084 9.3257 9.4890 9.5024 9.5496 9.5632 9.6809 9.6978 10.2430 10.2599 10.4670 10.4869 11.2661 11.2694 11.8371 11.8653 14.2681 14.2750 14.3029 14.3101 k = 0.5007 0.4961 0.0684 ( 2124 PWs) bands (ev): -3.3927 -3.3903 -3.3650 -3.3638 3.2407 3.2440 3.4567 3.4577 5.6436 5.6463 5.8395 5.8403 5.9172 5.9179 6.4099 6.4185 7.6834 7.6852 8.1313 8.1497 8.4481 8.4801 8.7178 8.7339 9.0055 9.0567 9.1008 9.1469 9.2480 9.2784 9.3092 9.3361 9.4886 9.5066 9.5478 9.5652 9.6749 9.6953 10.2213 10.2405 10.4599 10.4824 11.2354 11.2392 11.8106 11.8433 14.3332 14.3412 14.3655 14.3739 k = 0.5008 0.4963 0.0814 ( 2125 PWs) bands (ev): -3.3883 -3.3855 -3.3610 -3.3596 3.2524 3.2563 3.4677 3.4688 5.6157 5.6187 5.8248 5.8256 5.9063 5.9077 6.3988 6.4086 7.6977 7.6998 8.1284 8.1490 8.4523 8.4890 8.7132 8.7344 8.9785 9.0292 9.0961 9.1434 9.2508 9.2724 9.3072 9.3474 9.4878 9.5115 9.5457 9.5674 9.6688 9.6927 10.1984 10.2193 10.4519 10.4767 11.2010 11.2051 11.7801 11.8168 14.4083 14.4172 14.4388 14.4482 k = 0.5009 0.4964 0.0943 ( 2119 PWs) bands (ev): -3.3832 -3.3801 -3.3565 -3.3549 3.2659 3.2702 3.4803 3.4815 5.5845 5.5877 5.8062 5.8074 5.8958 5.8979 6.3861 6.3969 7.7138 7.7161 8.1255 8.1480 8.4575 8.4986 8.7055 8.7331 8.9516 9.0025 9.0916 9.1399 9.2494 9.2678 9.3040 9.3575 9.4862 9.5171 9.5434 9.5700 9.6627 9.6902 10.1751 10.1972 10.4432 10.4698 11.1633 11.1677 11.7460 11.7861 14.4927 14.5024 14.5223 14.5323 k = 0.5011 0.4965 0.1072 ( 2119 PWs) bands (ev): -3.3775 -3.3740 -3.3514 -3.3496 3.2811 3.2859 3.4946 3.4959 5.5501 5.5535 5.7839 5.7857 5.8858 5.8886 6.3717 6.3835 7.7312 7.7338 8.1228 8.1468 8.4634 8.5087 8.6936 8.7289 8.9257 8.9777 9.0869 9.1361 9.2441 9.2645 9.3000 9.3658 9.4837 9.5232 9.5410 9.5730 9.6567 9.6880 10.1519 10.1747 10.4338 10.4619 11.1229 11.1276 11.7084 11.7516 14.5858 14.5961 14.6152 14.6256 k = 0.5012 0.4966 0.1201 ( 2113 PWs) bands (ev): -3.3713 -3.3674 -3.3458 -3.3438 3.2979 3.3033 3.5106 3.5119 5.5130 5.5166 5.7587 5.7610 5.8760 5.8795 6.3555 6.3682 7.7497 7.7528 8.1202 8.1455 8.4700 8.5193 8.6766 8.7205 8.9023 8.9561 9.0823 9.1321 9.2367 9.2611 9.2953 9.3718 9.4804 9.5287 9.5398 9.5766 9.6512 9.6861 10.1294 10.1525 10.4237 10.4530 11.0805 11.0855 11.6679 11.7136 14.6869 14.6976 14.7168 14.7275 k = 0.5013 0.4967 0.1330 ( 2113 PWs) bands (ev): -3.3645 -3.3603 -3.3397 -3.3375 3.3164 3.3221 3.5282 3.5296 5.4733 5.4771 5.7309 5.7337 5.8662 5.8702 6.3375 6.3510 7.7691 7.7727 8.1179 8.1439 8.4768 8.5301 8.6541 8.7064 8.8828 8.9385 9.0777 9.1276 9.2285 9.2566 9.2898 9.3748 9.4766 9.5295 9.5437 9.5807 9.6462 9.6848 10.1081 10.1310 10.4131 10.4434 11.0365 11.0418 11.6248 11.6726 14.7952 14.8062 14.8265 14.8371 k = 0.5014 0.4968 0.1460 ( 2109 PWs) bands (ev): -3.3572 -3.3527 -3.3332 -3.3307 3.3363 3.3425 3.5475 3.5488 5.4314 5.4353 5.7012 5.7044 5.8562 5.8606 6.3177 6.3319 7.7890 7.7935 8.1160 8.1425 8.4837 8.5409 8.6263 8.6865 8.8680 8.9247 9.0730 9.1227 9.2200 9.2508 9.2832 9.3744 9.4728 9.5267 9.5518 9.5855 9.6420 9.6841 10.0881 10.1108 10.4020 10.4331 10.9914 10.9970 11.5796 11.6291 14.9100 14.9213 14.9436 14.9540 k = 0.5015 0.4970 0.1589 ( 2105 PWs) bands (ev): -3.3494 -3.3446 -3.3263 -3.3236 3.3578 3.3643 3.5683 3.5697 5.3877 5.3917 5.6700 5.6736 5.8456 5.8505 6.2960 6.3109 7.8093 7.8149 8.1145 8.1410 8.4900 8.5510 8.5944 8.6616 8.8577 8.9143 9.0684 9.1174 9.2115 9.2441 9.2755 9.3701 9.4694 9.5229 9.5616 9.5911 9.6387 9.6838 10.0697 10.0922 10.3907 10.4222 10.9456 10.9516 11.5326 11.5836 15.0306 15.0421 15.0673 15.0774 k = 0.5017 0.4971 0.1718 ( 2102 PWs) bands (ev): -3.3413 -3.3361 -3.3190 -3.3161 3.3805 3.3874 3.5909 3.5922 5.3423 5.3465 5.6377 5.6417 5.8343 5.8396 6.2724 6.2878 7.8295 7.8367 8.1137 8.1398 8.4947 8.5515 8.5677 8.6350 8.8509 8.9064 9.0638 9.1117 9.2033 9.2366 9.2667 9.3620 9.4668 9.5188 9.5724 9.5973 9.6363 9.6839 10.0529 10.0754 10.3792 10.4110 10.8995 10.9059 11.4844 11.5364 15.1563 15.1679 15.1971 15.2068 k = 0.5018 0.4972 0.1847 ( 2101 PWs) bands (ev): -3.3328 -3.3273 -3.3114 -3.3083 3.4046 3.4118 3.6150 3.6162 5.2956 5.2999 5.6049 5.6091 5.8222 5.8278 6.2469 6.2627 7.8493 7.8586 8.1135 8.1388 8.4953 8.5173 8.5702 8.6125 8.8462 8.9000 9.0590 9.1057 9.1952 9.2284 9.2567 9.3503 9.4651 9.5146 9.5841 9.6040 9.6350 9.6843 10.0375 10.0605 10.3676 10.3994 10.8533 10.8602 11.4354 11.4881 15.2865 15.2980 15.3323 15.3415 k = 0.5019 0.4973 0.1976 ( 2105 PWs) bands (ev): -3.3239 -3.3182 -3.3035 -3.3002 3.4297 3.4371 3.6408 3.6419 5.2479 5.2522 5.5718 5.5763 5.8090 5.8150 6.2194 6.2355 7.8684 7.8803 8.1142 8.1383 8.4778 8.4870 8.5688 8.6045 8.8428 8.8946 9.0540 9.0994 9.1874 9.2195 9.2458 9.3356 9.4639 9.5107 9.5964 9.6109 9.6347 9.6849 10.0235 10.0477 10.3560 10.3877 10.8074 10.8149 11.3858 11.4391 15.4205 15.4318 15.4723 15.4810 k = 0.5020 0.4974 0.2106 ( 2107 PWs) bands (ev): -3.3149 -3.3088 -3.2955 -3.2919 3.4559 3.4635 3.6681 3.6691 5.1994 5.2037 5.5388 5.5436 5.7949 5.8012 6.1899 6.2062 7.8863 7.9015 8.1161 8.1384 8.4375 8.4664 8.5660 8.6095 8.8400 8.8896 9.0488 9.0929 9.1799 9.2100 9.2342 9.3188 9.4633 9.5071 9.6089 9.6174 9.6362 9.6859 10.0108 10.0368 10.3445 10.3758 10.7621 10.7703 11.3361 11.3896 15.5577 15.5687 15.6163 15.6244 k = 0.5021 0.4976 0.2235 ( 2113 PWs) bands (ev): -3.3056 -3.2993 -3.2872 -3.2834 3.4830 3.4906 3.6970 3.6979 5.1503 5.1547 5.5062 5.5113 5.7795 5.7861 6.1586 6.1750 7.9027 7.9218 8.1190 8.1396 8.3974 8.4370 8.5679 8.6181 8.8377 8.8848 9.0433 9.0863 9.1728 9.1999 9.2223 9.3003 9.4631 9.5041 9.6179 9.6257 9.6397 9.6875 9.9994 10.0277 10.3332 10.3640 10.7176 10.7266 11.2866 11.3401 15.6975 15.7081 15.7638 15.7712 k = 0.5022 0.4977 0.2364 ( 2113 PWs) bands (ev): -3.2962 -3.2897 -3.2788 -3.2748 3.5108 3.5184 3.7274 3.7285 5.1010 5.1055 5.4745 5.4798 5.7630 5.7700 6.1255 6.1418 7.9171 7.9409 8.1230 8.1423 8.3581 8.4038 8.5730 8.6273 8.8357 8.8800 9.0374 9.0798 9.1658 9.1892 9.2105 9.2809 9.4633 9.5015 9.6206 9.6387 9.6446 9.6906 9.9893 10.0204 10.3221 10.3523 10.6743 10.6841 11.2375 11.2909 15.8394 15.8494 15.9139 15.9207 k = 0.5024 0.4978 0.2493 ( 2113 PWs) bands (ev): -3.2868 -3.2800 -3.2704 -3.2662 3.5391 3.5467 3.7592 3.7606 5.0517 5.0562 5.4438 5.4493 5.7452 5.7525 6.0907 6.1068 7.9293 7.9583 8.1277 8.1470 8.3206 8.3699 8.5794 8.6362 8.8338 8.8752 9.0312 9.0734 9.1587 9.1777 9.1992 9.2610 9.4640 9.4995 9.6209 9.6483 9.6533 9.6960 9.9803 10.0146 10.3113 10.3407 10.6323 10.6431 11.1891 11.2422 15.9828 15.9919 16.0661 16.0721 k = 0.5025 0.4979 0.2622 ( 2117 PWs) bands (ev): -3.2773 -3.2703 -3.2620 -3.2575 3.5678 3.5752 3.7924 3.7944 5.0025 5.0070 5.4146 5.4202 5.7259 5.7337 6.0544 6.0700 7.9390 7.9735 8.1322 8.1538 8.2856 8.3368 8.5863 8.6444 8.8322 8.8702 9.0248 9.0671 9.1512 9.1655 9.1888 9.2412 9.4652 9.4980 9.6200 9.6500 9.6676 9.7045 9.9724 10.0100 10.3009 10.3294 10.5918 10.6035 11.1416 11.1942 16.1270 16.1352 16.2194 16.2247 k = 0.5026 0.4980 0.2752 ( 2117 PWs) bands (ev): -3.2679 -3.2607 -3.2536 -3.2489 3.5968 3.6040 3.8271 3.8297 4.9538 4.9583 5.3869 5.3927 5.7052 5.7135 6.0168 6.0318 7.9463 7.9862 8.1355 8.1623 8.2547 8.3062 8.5932 8.6519 8.8308 8.8652 9.0185 9.0610 9.1429 9.1532 9.1794 9.2224 9.4668 9.4971 9.6181 9.6489 9.6820 9.7158 9.9657 10.0067 10.2908 10.3184 10.5531 10.5658 11.0951 11.1471 16.2714 16.2783 16.3731 16.3778 k = 0.5027 0.4981 0.2881 ( 2115 PWs) bands (ev): -3.2586 -3.2512 -3.2453 -3.2403 3.6259 3.6327 3.8630 3.8665 4.9056 4.9103 5.3611 5.3670 5.6830 5.6917 5.9782 5.9924 7.9515 7.9962 8.1354 8.1707 8.2305 8.2797 8.5999 8.6584 8.8296 8.8600 9.0123 9.0552 9.1329 9.1412 9.1709 9.2052 9.4688 9.4966 9.6153 9.6455 9.6962 9.7291 9.9602 10.0044 10.2811 10.3078 10.5165 10.5301 11.0500 11.1011 16.4151 16.4207 16.5262 16.5303 k = 0.5028 0.4983 0.3010 ( 2117 PWs) bands (ev): -3.2494 -3.2419 -3.2371 -3.2320 3.6549 3.6613 3.9002 3.9046 4.8583 4.8631 5.3374 5.3434 5.6590 5.6685 5.9389 5.9521 7.9547 8.0037 8.1284 8.1740 8.2182 8.2603 8.6062 8.6639 8.8285 8.8546 9.0067 9.0496 9.1212 9.1297 9.1633 9.1906 9.4710 9.4963 9.6116 9.6402 9.7100 9.7434 9.9561 10.0032 10.2717 10.2976 10.4820 10.4964 11.0062 11.0564 16.5574 16.5614 16.6775 16.6812 k = 0.5030 0.4984 0.3139 ( 2119 PWs) bands (ev): -3.2406 -3.2330 -3.2292 -3.2239 3.6836 3.6895 3.9386 3.9439 4.8120 4.8170 5.3159 5.3220 5.6334 5.6436 5.8993 5.9113 7.9564 8.0087 8.1134 8.1669 8.2202 8.2515 8.6122 8.6687 8.8273 8.8489 9.0017 9.0444 9.1082 9.1183 9.1564 9.1791 9.4735 9.4964 9.6068 9.6333 9.7231 9.7580 9.9536 10.0032 10.2627 10.2879 10.4497 10.4648 10.9639 11.0131 16.6973 16.6997 16.8258 16.8293 k = 0.5031 0.4985 0.3268 ( 2129 PWs) bands (ev): -3.2320 -3.2244 -3.2214 -3.2160 3.7118 3.7173 3.9778 3.9842 4.7668 4.7721 5.2969 5.3031 5.6060 5.6170 5.8599 5.8704 7.9567 8.0117 8.0936 8.1518 8.2297 8.2535 8.6178 8.6728 8.8254 8.8429 8.9973 9.0399 9.0940 9.1074 9.1503 9.1705 9.4761 9.4967 9.6010 9.6251 9.7352 9.7720 9.9531 10.0043 10.2539 10.2784 10.4200 10.4355 10.9234 10.9713 16.8333 16.8351 16.9691 16.9728 k = 0.5032 0.4986 0.3398 ( 2129 PWs) bands (ev): -3.2238 -3.2164 -3.2139 -3.2085 3.7395 3.7445 4.0179 4.0254 4.7231 4.7287 5.2804 5.2866 5.5767 5.5887 5.8211 5.8301 7.9562 8.0133 8.0728 8.1334 8.2418 8.2621 8.6235 8.6768 8.8224 8.8366 8.9933 9.0368 9.0789 9.0980 9.1453 9.1642 9.4788 9.4972 9.5943 9.6159 9.7463 9.7848 9.9552 10.0070 10.2455 10.2694 10.3929 10.4085 10.8847 10.9313 16.9635 16.9671 17.1048 17.1098 k = 0.5033 0.4987 0.3527 ( 2128 PWs) bands (ev): -3.2160 -3.2090 -3.2065 -3.2014 3.7664 3.7709 4.0584 4.0670 4.6809 4.6870 5.2664 5.2728 5.5457 5.5586 5.7834 5.7908 7.9550 8.0137 8.0526 8.1147 8.2550 8.2737 8.6292 8.6806 8.8175 8.8305 8.9892 9.0355 9.0635 9.0905 9.1414 9.1592 9.4814 9.4979 9.5866 9.6058 9.7561 9.7955 9.9604 10.0112 10.2373 10.2607 10.3685 10.3838 10.8481 10.8931 17.0875 17.0938 17.2291 17.2371 k = 0.5034 0.4988 0.3656 ( 2130 PWs) bands (ev): -3.2087 -3.2023 -3.1994 -3.1947 3.7925 3.7964 4.0990 4.1089 4.6404 4.6472 5.2551 5.2615 5.5132 5.5269 5.7474 5.7532 7.9532 8.0132 8.0338 8.0969 8.2683 8.2859 8.6351 8.6846 8.8106 8.8245 8.9846 9.0360 9.0489 9.0850 9.1384 9.1549 9.4840 9.4986 9.5780 9.5951 9.7641 9.8037 9.9689 10.0174 10.2292 10.2521 10.3466 10.3613 10.8138 10.8569 17.2040 17.2136 17.3372 17.3503 k = 0.5036 0.4990 0.3785 ( 2132 PWs) bands (ev): -3.2020 -3.1963 -3.1927 -3.1885 3.8174 3.8208 4.1395 4.1506 4.6018 4.6094 5.2463 5.2529 5.4793 5.4937 5.7134 5.7177 7.9512 8.0120 8.0169 8.0804 8.2812 8.2977 8.6414 8.6889 8.8019 8.8183 8.9794 9.0309 9.0431 9.0818 9.1362 9.1511 9.4865 9.4995 9.5688 9.5839 9.7704 9.8090 9.9808 10.0255 10.2211 10.2435 10.3275 10.3411 10.7818 10.8228 17.3117 17.3250 17.4256 17.4448 k = 0.5037 0.4991 0.3914 ( 2132 PWs) bands (ev): -3.1958 -3.1908 -3.1864 -3.1829 3.8411 3.8439 4.1791 4.1916 4.5654 4.5741 5.2400 5.2468 5.4447 5.4596 5.6817 5.6849 7.9491 8.0012 8.0112 8.0657 8.2934 8.3086 8.6483 8.6938 8.7921 8.8114 8.9739 9.0181 9.0482 9.0806 9.1345 9.1474 9.4888 9.5003 9.5591 9.5727 9.7752 9.8118 9.9957 10.0357 10.2128 10.2347 10.3109 10.3232 10.7525 10.7911 17.4090 17.4264 17.4955 17.5194 k = 0.5038 0.4992 0.4044 ( 2130 PWs) bands (ev): -3.1903 -3.1861 -3.1808 -3.1778 3.8632 3.8656 4.2175 4.2314 4.5314 4.5413 5.2361 5.2431 5.4102 5.4251 5.6529 5.6551 7.9470 7.9879 8.0098 8.0527 8.3045 8.3183 8.6559 8.6993 8.7816 8.8036 8.9685 9.0056 9.0558 9.0815 9.1330 9.1437 9.4909 9.5013 9.5492 9.5616 9.7787 9.8123 10.0131 10.0478 10.2042 10.2253 10.2969 10.3076 10.7261 10.7618 17.4944 17.5157 17.5524 17.5785 k = 0.5039 0.4993 0.4173 ( 2132 PWs) bands (ev): -3.1854 -3.1819 -3.1758 -3.1734 3.8836 3.8855 4.2540 4.2692 4.4999 4.5114 5.2343 5.2416 5.3764 5.3912 5.6270 5.6286 7.9450 7.9764 8.0084 8.0414 8.3142 8.3262 8.6641 8.7055 8.7706 8.7950 8.9636 8.9943 9.0648 9.0840 9.1314 9.1398 9.4928 9.5024 9.5394 9.5510 9.7811 9.8112 10.0322 10.0616 10.1951 10.2152 10.2853 10.2943 10.7029 10.7353 17.5668 17.5885 17.6043 17.6272 k = 0.5040 0.4994 0.4302 ( 2134 PWs) bands (ev): -3.1812 -3.1785 -3.1715 -3.1696 3.9018 3.9033 4.2876 4.3045 4.4713 4.4846 5.2344 5.2422 5.3444 5.3589 5.6044 5.6057 7.9434 7.9666 8.0073 8.0317 8.3225 8.3324 8.6730 8.7123 8.7594 8.7857 8.9595 8.9842 9.0744 9.0880 9.1294 9.1356 9.4944 9.5036 9.5301 9.5412 9.7830 9.8089 10.0526 10.0767 10.1851 10.2040 10.2760 10.2833 10.6832 10.7116 17.6245 17.6371 17.6612 17.6687 k = 0.5041 0.4995 0.4431 ( 2134 PWs) bands (ev): -3.1778 -3.1758 -3.1679 -3.1666 3.9175 3.9187 4.3178 4.3363 4.4457 4.4611 5.2362 5.2447 5.3153 5.3291 5.5856 5.5866 7.9422 7.9585 8.0065 8.0237 8.3292 8.3368 8.6826 8.7197 8.7481 8.7760 8.9567 8.9757 9.0843 9.0930 9.1267 9.1310 9.4960 9.5050 9.5216 9.5324 9.7846 9.8059 10.0735 10.0929 10.1741 10.1915 10.2690 10.2746 10.6672 10.6911 17.6659 17.6772 17.7044 17.7099 k = 0.5043 0.4997 0.4560 ( 2140 PWs) bands (ev): -3.1751 -3.1738 -3.1651 -3.1642 3.9303 3.9311 4.3439 4.3638 4.4233 4.4410 5.2397 5.2489 5.2900 5.3030 5.5709 5.5716 7.9416 7.9519 8.0063 8.0171 8.3342 8.3394 8.6926 8.7275 8.7369 8.7660 8.9554 8.9689 9.0940 9.0986 9.1232 9.1259 9.4976 9.5065 9.5144 9.5248 9.7861 9.8025 10.0944 10.1098 10.1620 10.1777 10.2641 10.2680 10.6552 10.6739 17.6965 17.7087 17.7349 17.7452 k = 0.5044 0.4998 0.4690 ( 2144 PWs) bands (ev): -3.1733 -3.1726 -3.1631 -3.1626 3.9396 3.9401 4.3656 4.3854 4.4054 4.4240 5.2450 5.2550 5.2691 5.2812 5.5607 5.5612 7.9418 7.9467 8.0067 8.0119 8.3375 8.3401 8.7030 8.7249 8.7367 8.7560 8.9556 8.9638 9.1027 9.1050 9.1189 9.1202 9.4995 9.5062 9.5104 9.5187 9.7879 9.7991 10.1146 10.1270 10.1492 10.1627 10.2612 10.2633 10.6474 10.6604 17.7199 17.7287 17.7598 17.7674 k = 0.5045 0.4999 0.4819 ( 2150 PWs) bands (ev): -3.1722 -3.1721 -3.1618 -3.1617 3.9450 3.9453 4.3832 4.3836 4.4090 4.4091 5.2523 5.2525 5.2639 5.2640 5.5553 5.5556 7.9426 7.9431 8.0079 8.0079 8.3389 8.3392 8.7138 8.7139 8.7444 8.7470 8.9572 8.9608 9.1085 9.1124 9.1131 9.1155 9.5020 9.5020 9.5116 9.5144 9.7900 9.7958 10.1329 10.1341 10.1448 10.1484 10.2600 10.2607 10.6439 10.6507 17.7356 17.7388 17.7773 17.7780 k = 0.5045 0.4999 0.4819 ( 2150 PWs) bands (ev): -3.1722 -3.1721 -3.1618 -3.1617 3.9450 3.9453 4.3832 4.3836 4.4090 4.4091 5.2523 5.2525 5.2639 5.2640 5.5553 5.5556 7.9426 7.9431 8.0079 8.0079 8.3389 8.3392 8.7138 8.7139 8.7444 8.7470 8.9572 8.9608 9.1085 9.1124 9.1131 9.1155 9.5020 9.5020 9.5116 9.5144 9.7900 9.7958 10.1329 10.1341 10.1448 10.1484 10.2600 10.2607 10.6439 10.6507 17.7356 17.7388 17.7773 17.7780 k = 0.5000 0.4954 0.4910 ( 2152 PWs) bands (ev): -3.1720 -3.1720 -3.1614 -3.1614 3.9469 3.9469 4.3837 4.3837 4.4093 4.4093 5.2511 5.2511 5.2626 5.2626 5.5539 5.5539 7.9424 7.9424 8.0075 8.0075 8.3387 8.3387 8.7136 8.7136 8.7454 8.7454 8.9592 8.9592 9.1120 9.1120 9.1131 9.1131 9.5017 9.5017 9.5126 9.5126 9.7927 9.7927 10.1348 10.1348 10.1467 10.1467 10.2597 10.2597 10.6449 10.6449 17.7416 17.7416 17.7826 17.7826 k = 0.5000-0.0046-0.0045 ( 2104 PWs) bands (ev): -3.8488 -3.8488 -3.4876 -3.4876 4.2197 4.2197 4.7391 4.7391 5.2569 5.2569 5.2807 5.2807 6.0333 6.0333 6.0612 6.0612 7.7812 7.7812 8.0915 8.0915 8.6535 8.6535 8.7475 8.7475 8.9712 8.9712 9.0969 9.0969 9.1706 9.1706 9.5675 9.5675 9.6817 9.6817 9.7574 9.7574 9.8816 9.8816 10.0949 10.0949 10.8270 10.8270 11.6011 11.6011 11.6772 11.6772 14.7086 14.7086 14.7603 14.7603 k = 0.5002 0.0046 0.0046 ( 2102 PWs) bands (ev): -3.8483 -3.8482 -3.4874 -3.4873 4.2181 4.2185 4.7336 4.7344 5.2575 5.2580 5.2832 5.2846 6.0326 6.0352 6.0600 6.0630 7.7801 7.7822 8.0887 8.0935 8.6495 8.6594 8.7433 8.7508 8.9652 8.9782 9.0877 9.1013 9.1618 9.1850 9.5651 9.5698 9.6787 9.6828 9.7554 9.7584 9.8687 9.8906 10.0847 10.1059 10.8229 10.8321 11.5813 11.6197 11.6545 11.6986 14.7101 14.7149 14.7633 14.7668 k = 0.5003 0.0138 0.0136 ( 2100 PWs) bands (ev): -3.8467 -3.8464 -3.4865 -3.4864 4.2137 4.2144 4.7183 4.7200 5.2597 5.2606 5.2915 5.2942 6.0327 6.0380 6.0595 6.0655 7.7789 7.7831 8.0851 8.0947 8.6470 8.6671 8.7384 8.7532 8.9602 8.9862 9.0772 9.0965 9.1625 9.2016 9.5625 9.5719 9.6738 9.6816 9.7523 9.7582 9.8533 9.8950 10.0765 10.1170 10.8196 10.8379 11.5606 11.6288 11.6388 11.7181 14.7193 14.7286 14.7756 14.7824 k = 0.5005 0.0229 0.0227 ( 2100 PWs) bands (ev): -3.8440 -3.8436 -3.4851 -3.4849 4.2066 4.2076 4.6947 4.6970 5.2634 5.2645 5.3046 5.3083 6.0339 6.0419 6.0597 6.0688 7.7775 7.7838 8.0809 8.0951 8.6458 8.6764 8.7329 8.7548 8.9557 8.9951 9.0673 9.0842 9.1711 9.2191 9.5596 9.5737 9.6670 9.6782 9.7481 9.7569 9.8362 9.8940 10.0710 10.1273 10.8168 10.8440 11.5397 11.6053 11.6537 11.7357 14.7363 14.7498 14.7973 14.8071 k = 0.5007 0.0321 0.0318 ( 2099 PWs) bands (ev): -3.8402 -3.8396 -3.4832 -3.4828 4.1969 4.1983 4.6642 4.6669 5.2684 5.2697 5.3207 5.3252 6.0359 6.0467 6.0609 6.0731 7.7761 7.7844 8.0763 8.0947 8.6455 8.6869 8.7272 8.7560 8.9512 9.0045 9.0589 9.0685 9.1835 9.2368 9.5566 9.5752 9.6583 9.6722 9.7431 9.7547 9.8184 9.8876 10.0684 10.1363 10.8139 10.8496 11.5192 11.5811 11.6681 11.7514 14.7609 14.7781 14.8279 14.8402 k = 0.5008 0.0413 0.0409 ( 2091 PWs) bands (ev): -3.8353 -3.8346 -3.4806 -3.4801 4.1850 4.1868 4.6284 4.6315 5.2744 5.2758 5.3382 5.3433 6.0388 6.0521 6.0638 6.0787 7.7747 7.7849 8.0713 8.0936 8.6454 8.6972 8.7229 8.7572 8.9463 9.0139 9.0494 9.0556 9.1975 9.2546 9.5533 9.5761 9.6479 9.6636 9.7376 9.7517 9.8007 9.8768 10.0682 10.1439 10.8103 10.8540 11.4996 11.5579 11.6812 11.7653 14.7929 14.8133 14.8671 14.8816 k = 0.5010 0.0505 0.0500 ( 2095 PWs) bands (ev): -3.8294 -3.8285 -3.4775 -3.4769 4.1710 4.1731 4.5887 4.5920 5.2810 5.2826 5.3554 5.3609 6.0425 6.0571 6.0692 6.0857 7.7732 7.7851 8.0662 8.0920 8.6449 8.7022 8.7247 8.7589 8.9404 9.0223 9.0323 9.0533 9.2120 9.2720 9.5496 9.5761 9.6357 9.6523 9.7316 9.7480 9.7837 9.8627 10.0694 10.1496 10.8049 10.8558 11.4818 11.5367 11.6929 11.7774 14.8321 14.8554 14.9142 14.9305 k = 0.5012 0.0596 0.0591 ( 2103 PWs) bands (ev): -3.8224 -3.8213 -3.4738 -3.4732 4.1553 4.1577 4.5461 4.5495 5.2881 5.2898 5.3712 5.3770 6.0470 6.0617 6.0774 6.0942 7.7716 7.7852 8.0610 8.0898 8.6434 8.6987 8.7355 8.7614 8.9335 9.0146 9.0290 9.0561 9.2266 9.2891 9.5454 9.5749 9.6218 9.6386 9.7256 9.7437 9.7677 9.8465 10.0711 10.1536 10.7970 10.8541 11.4663 11.5183 11.7035 11.7880 14.8779 14.9039 14.9687 14.9864 k = 0.5013 0.0688 0.0682 ( 2107 PWs) bands (ev): -3.8143 -3.8131 -3.4697 -3.4689 4.1381 4.1408 4.5015 4.5050 5.2952 5.2970 5.3846 5.3905 6.0524 6.0666 6.0879 6.1044 7.7702 7.7853 8.0560 8.0874 8.6407 8.6920 8.7497 8.7652 8.9262 8.9973 9.0339 9.0628 9.2411 9.3059 9.5407 9.5718 9.6065 9.6230 9.7200 9.7391 9.7530 9.8291 10.0727 10.1557 10.7859 10.8480 11.4536 11.5033 11.7133 11.7975 14.9299 14.9584 15.0298 15.0488 k = 0.5015 0.0780 0.0773 ( 2107 PWs) bands (ev): -3.8053 -3.8039 -3.4650 -3.4642 4.1198 4.1228 4.4556 4.4592 5.3022 5.3041 5.3951 5.4009 6.0587 6.0722 6.1005 6.1163 7.7689 7.7854 8.0511 8.0848 8.6364 8.6842 8.7641 8.7703 8.9190 8.9811 9.0380 9.0715 9.2553 9.3221 9.5355 9.5660 9.5906 9.6066 9.7152 9.7330 9.7404 9.8115 10.0738 10.1562 10.7711 10.8369 11.4438 11.4918 11.7227 11.8061 14.9876 15.0185 15.0970 15.1169 k = 0.5017 0.0872 0.0864 ( 2107 PWs) bands (ev): -3.7952 -3.7937 -3.4598 -3.4589 4.1006 4.1040 4.4091 4.4126 5.3085 5.3106 5.4022 5.4078 6.0657 6.0786 6.1146 6.1297 7.7677 7.7855 8.0465 8.0820 8.6307 8.6757 8.7730 8.7810 8.9126 8.9663 9.0420 9.0809 9.2690 9.3378 9.5294 9.5559 9.5753 9.5904 9.7112 9.7228 9.7326 9.7942 10.0742 10.1550 10.7525 10.8206 11.4367 11.4835 11.7319 11.8141 15.0501 15.0834 15.1694 15.1901 k = 0.5018 0.0963 0.0955 ( 2109 PWs) bands (ev): -3.7843 -3.7826 -3.4541 -3.4531 4.0809 4.0846 4.3623 4.3658 5.3137 5.3163 5.4058 5.4109 6.0736 6.0860 6.1302 6.1447 7.7667 7.7856 8.0422 8.0791 8.6237 8.6668 8.7775 8.7940 8.9077 8.9540 9.0457 9.0901 9.2819 9.3528 9.5222 9.5417 9.5604 9.5759 9.7056 9.7131 9.7268 9.7779 10.0735 10.1522 10.7305 10.7993 11.4317 11.4774 11.7414 11.8217 15.1168 15.1524 15.2464 15.2675 k = 0.5020 0.1055 0.1046 ( 2106 PWs) bands (ev): -3.7724 -3.7705 -3.4480 -3.4469 4.0608 4.0649 4.3156 4.3191 5.3176 5.3207 5.4061 5.4108 6.0822 6.0942 6.1470 6.1608 7.7660 7.7859 8.0381 8.0762 8.6155 8.6574 8.7802 8.8048 8.9048 8.9452 9.0492 9.0988 9.2939 9.3670 9.5127 9.5270 9.5442 9.5635 9.6939 9.7105 9.7199 9.7640 10.0718 10.1479 10.7056 10.7739 11.4278 11.4726 11.7514 11.8292 15.1863 15.2245 15.3272 15.3484 k = 0.5022 0.1147 0.1137 ( 2102 PWs) bands (ev): -3.7596 -3.7576 -3.4414 -3.4403 4.0408 4.0451 4.2695 4.2728 5.3194 5.3235 5.4034 5.4077 6.0914 6.1031 6.1646 6.1778 7.7657 7.7865 8.0343 8.0732 8.6063 8.6476 8.7808 8.8114 8.9044 8.9409 9.0523 9.1068 9.3048 9.3803 9.4991 9.5158 9.5271 9.5520 9.6804 9.7093 9.7113 9.7539 10.0690 10.1420 10.6785 10.7453 11.4240 11.4677 11.7620 11.8367 15.2571 15.2980 15.4105 15.4318 k = 0.5023 0.1239 0.1227 ( 2100 PWs) bands (ev): -3.7460 -3.7438 -3.4344 -3.4333 4.0208 4.0256 4.2241 4.2274 5.3186 5.3239 5.3984 5.4026 6.1010 6.1124 6.1827 6.1952 7.7658 7.7873 8.0307 8.0702 8.5961 8.6375 8.7792 8.8126 8.9067 8.9413 9.0549 9.1139 9.3144 9.3925 9.4837 9.5069 9.5103 9.5404 9.6664 9.6964 9.7119 9.7482 10.0650 10.1345 10.6501 10.7145 11.4191 11.4614 11.7732 11.8441 15.3266 15.3705 15.4948 15.5160 k = 0.5025 0.1330 0.1318 ( 2105 PWs) bands (ev): -3.7315 -3.7293 -3.4271 -3.4259 4.0011 4.0063 4.1798 4.1829 5.3143 5.3210 5.3919 5.3966 6.1109 6.1219 6.2008 6.2129 7.7663 7.7885 8.0272 8.0671 8.5851 8.6269 8.7755 8.8087 8.9112 8.9454 9.0573 9.1203 9.3222 9.4033 9.4692 9.4929 9.5000 9.5286 9.6519 9.6802 9.7139 9.7459 10.0600 10.1255 10.6214 10.6826 11.4120 11.4527 11.7846 11.8511 15.3912 15.4380 15.5758 15.5981 k = 0.5027 0.1422 0.1409 ( 2107 PWs) bands (ev): -3.7164 -3.7140 -3.4194 -3.4181 3.9819 3.9876 4.1369 4.1398 5.3060 5.3138 5.3854 5.3908 6.1208 6.1315 6.2186 6.2303 7.7672 7.7900 8.0238 8.0640 8.5733 8.6161 8.7701 8.8009 8.9167 8.9512 9.0600 9.1262 9.3282 9.4122 9.4569 9.4773 9.4929 9.5168 9.6373 9.6625 9.7163 9.7458 10.0540 10.1149 10.5930 10.6504 11.4021 11.4410 11.7957 11.8574 15.4448 15.4936 15.6415 15.6696 k = 0.5028 0.1514 0.1500 ( 2107 PWs) bands (ev): -3.7005 -3.6979 -3.4114 -3.4101 3.9633 3.9695 4.0955 4.0983 5.2932 5.3016 5.3798 5.3856 6.1305 6.1408 6.2357 6.2471 7.7690 7.7922 8.0205 8.0608 8.5609 8.6049 8.7635 8.7908 8.9216 8.9568 9.0637 9.1319 9.3319 9.4182 9.4479 9.4631 9.4862 9.5056 9.6227 9.6439 9.7189 9.7469 10.0471 10.1028 10.5658 10.6189 11.3888 11.4257 11.8056 11.8625 15.4797 15.5271 15.6713 15.7036 k = 0.5030 0.1606 0.1591 ( 2105 PWs) bands (ev): -3.6840 -3.6813 -3.4031 -3.4017 3.9453 3.9521 4.0562 4.0587 5.2763 5.2848 5.3753 5.3812 6.1399 6.1497 6.2515 6.2629 7.7713 7.7950 8.0172 8.0575 8.5479 8.5933 8.7560 8.7793 8.9249 8.9605 9.0692 9.1381 9.3333 9.4201 9.4410 9.4524 9.4798 9.4955 9.6082 9.6249 9.7216 9.7487 10.0395 10.0894 10.5403 10.5887 11.3718 11.4068 11.8134 11.8656 15.4906 15.5314 15.6741 15.7019 k = 0.5032 0.1697 0.1682 ( 2103 PWs) bands (ev): -3.6669 -3.6641 -3.3946 -3.3932 3.9277 3.9353 4.0192 4.0214 5.2558 5.2641 5.3716 5.3773 6.1486 6.1579 6.2659 6.2774 7.7743 7.7984 8.0139 8.0541 8.5345 8.5813 8.7476 8.7668 8.9257 8.9612 9.0768 9.1451 9.3325 9.4185 9.4310 9.4490 9.4733 9.4873 9.5941 9.6058 9.7243 9.7508 10.0315 10.0748 10.5170 10.5604 11.3509 11.3841 11.8182 11.8660 15.4821 15.5142 15.6719 15.6967 k = 0.5033 0.1789 0.1773 ( 2105 PWs) bands (ev): -3.6493 -3.6463 -3.3858 -3.3843 3.9101 3.9185 3.9852 3.9873 5.2324 5.2403 5.3682 5.3735 6.1565 6.1652 6.2782 6.2903 7.7781 7.8025 8.0106 8.0507 8.5208 8.5687 8.7384 8.7535 8.9238 8.9586 9.0864 9.1531 9.3296 9.4150 9.4195 9.4479 9.4671 9.4814 9.5808 9.5871 9.7269 9.7527 10.0232 10.0594 10.4960 10.5344 11.3261 11.3576 11.8190 11.8629 15.4650 15.4902 15.6706 15.6934 k = 0.5035 0.1881 0.1864 ( 2106 PWs) bands (ev): -3.6311 -3.6280 -3.3769 -3.3754 3.8918 3.9010 3.9555 3.9572 5.2066 5.2141 5.3647 5.3695 6.1633 6.1712 6.2883 6.3012 7.7827 7.8073 8.0074 8.0473 8.5069 8.5557 8.7286 8.7395 8.9193 8.9533 9.0975 9.1624 9.3252 9.4051 9.4142 9.4449 9.4620 9.4770 9.5684 9.5700 9.7292 9.7545 10.0148 10.0434 10.4774 10.5110 11.2976 11.3275 11.8151 11.8558 15.4483 15.4684 15.6719 15.6927 k = 0.5037 0.1973 0.1955 ( 2110 PWs) bands (ev): -3.6126 -3.6094 -3.3678 -3.3662 3.8719 3.8812 3.9315 3.9326 5.1789 5.1860 5.3609 5.3653 6.1687 6.1759 6.2959 6.3099 7.7881 7.8129 8.0041 8.0439 8.4928 8.5421 8.7181 8.7247 8.9127 8.9456 9.1093 9.1725 9.3197 9.3921 9.4119 9.4395 9.4570 9.4728 9.5538 9.5591 9.7311 9.7560 10.0061 10.0277 10.4609 10.4905 11.2655 11.2940 11.8058 11.8440 15.4369 15.4533 15.6775 15.6965 k = 0.5038 0.2064 0.2046 ( 2115 PWs) bands (ev): -3.5937 -3.5903 -3.3585 -3.3570 3.8500 3.8586 3.9136 3.9145 5.1498 5.1565 5.3566 5.3607 6.1725 6.1789 6.3007 6.3160 7.7945 7.8194 8.0009 8.0406 8.4785 8.5278 8.7064 8.7096 8.9047 8.9362 9.1211 9.1832 9.3135 9.3784 9.4098 9.4328 9.4506 9.4675 9.5422 9.5513 9.7324 9.7574 9.9967 10.0134 10.4463 10.4729 11.2301 11.2573 11.7907 11.8271 15.4334 15.4473 15.6888 15.7062 k = 0.5040 0.2156 0.2137 ( 2115 PWs) bands (ev): -3.5745 -3.5710 -3.3492 -3.3476 3.8268 3.8346 3.9002 3.9024 5.1196 5.1260 5.3521 5.3558 6.1746 6.1800 6.3025 6.3194 7.8017 7.8266 7.9978 8.0374 8.4641 8.5129 8.6918 8.6964 8.8959 8.9260 9.1322 9.1939 9.3067 9.3643 9.4075 9.4253 9.4421 9.4612 9.5351 9.5459 9.7331 9.7587 9.9855 10.0021 10.4332 10.4584 11.1918 11.2178 11.7697 11.8051 15.4393 15.4512 15.7066 15.7226 k = 0.5042 0.2248 0.2228 ( 2115 PWs) bands (ev): -3.5551 -3.5515 -3.3398 -3.3382 3.8039 3.8110 3.8909 3.8942 5.0886 5.0947 5.3470 5.3505 6.1747 6.1791 6.3012 6.3197 7.8099 7.8349 7.9949 8.0345 8.4494 8.4973 8.6751 8.6841 8.8867 8.9153 9.1421 9.2039 9.2995 9.3500 9.4030 9.4169 9.4324 9.4552 9.5325 9.5429 9.7333 9.7601 9.9725 9.9941 10.4214 10.4468 11.1508 11.1756 11.7428 11.7777 15.4552 15.4658 15.7316 15.7464 k = 0.5043 0.2340 0.2318 ( 2121 PWs) bands (ev): -3.5355 -3.5318 -3.3304 -3.3288 3.7822 3.7888 3.8847 3.8891 5.0570 5.0628 5.3416 5.3449 6.1725 6.1758 6.2965 6.3169 7.8191 7.8440 7.9921 8.0317 8.4343 8.4807 8.6579 8.6718 8.8775 8.9047 9.1499 9.2128 9.2915 9.3359 9.3922 9.4090 9.4247 9.4507 9.5330 9.5417 9.7330 9.7615 9.9593 9.9879 10.4106 10.4376 11.1076 11.1313 11.7101 11.7451 15.4812 15.4910 15.7641 15.7779 k = 0.5045 0.2431 0.2409 ( 2117 PWs) bands (ev): -3.5159 -3.5121 -3.3210 -3.3195 3.7623 3.7685 3.8812 3.8865 5.0250 5.0307 5.3358 5.3389 6.1680 6.1701 6.2884 6.3107 7.8293 7.8542 7.9895 8.0293 8.4187 8.4635 8.6407 8.6597 8.8686 8.8945 9.1553 9.2203 9.2827 9.3226 9.3757 9.4005 9.4217 9.4480 9.5355 9.5424 9.7324 9.7630 9.9469 9.9829 10.4011 10.4305 11.0627 11.0851 11.6721 11.7077 15.5173 15.5266 15.8040 15.8169 k = 0.5047 0.2523 0.2500 ( 2113 PWs) bands (ev): -3.4962 -3.4923 -3.3116 -3.3101 3.7445 3.7505 3.8801 3.8862 4.9929 4.9984 5.3297 5.3327 6.1608 6.1618 6.2770 6.3011 7.8406 7.8653 7.9872 8.0273 8.4022 8.4453 8.6241 8.6478 8.8602 8.8851 9.1576 9.2258 9.2726 9.3104 9.3568 9.3909 9.4221 9.4470 9.5393 9.5446 9.7319 9.7643 9.9357 9.9785 10.3926 10.4249 11.0164 11.0375 11.6295 11.6658 15.5632 15.5722 15.8513 15.8636 k = 0.5048 0.2615 0.2591 ( 2109 PWs) bands (ev): -3.4765 -3.4725 -3.3024 -3.3009 3.7291 3.7349 3.8814 3.8882 4.9608 4.9662 5.3234 5.3263 6.1505 6.1510 6.2621 6.2880 7.8530 7.8775 7.9851 8.0255 8.3846 8.4264 8.6083 8.6366 8.8523 8.8767 9.1562 9.2289 9.2616 9.2993 9.3378 9.3807 9.4241 9.4476 9.5440 9.5482 9.7314 9.7653 9.9258 9.9744 10.3853 10.4204 10.9691 10.9889 11.5826 11.6199 15.6184 15.6273 15.9059 15.9176 k = 0.5050 0.2707 0.2682 ( 2109 PWs) bands (ev): -3.4570 -3.4529 -3.2932 -3.2917 3.7162 3.7218 3.8848 3.8924 4.9288 4.9341 5.3168 5.3196 6.1364 6.1378 6.2439 6.2715 7.8663 7.8907 7.9831 8.0240 8.3657 8.4068 8.5939 8.6265 8.8450 8.8693 9.1508 9.2289 9.2505 9.2884 9.3202 9.3703 9.4270 9.4495 9.5494 9.5530 9.7311 9.7659 9.9175 9.9706 10.3789 10.4167 10.9214 10.9396 11.5323 11.5706 15.6824 15.6911 15.9673 15.9787 k = 0.5052 0.2798 0.2773 ( 2109 PWs) bands (ev): -3.4376 -3.4335 -3.2841 -3.2827 3.7058 3.7114 3.8905 3.8987 4.8972 4.9025 5.3100 5.3129 6.1191 6.1214 6.2227 6.2516 7.8806 7.9049 7.9814 8.0229 8.3453 8.3866 8.5811 8.6176 8.8384 8.8632 9.1417 9.2246 9.2402 9.2777 9.3052 9.3599 9.4305 9.4524 9.5559 9.5587 9.7310 9.7659 9.9107 9.9670 10.3733 10.4135 10.8735 10.8901 11.4792 11.5186 15.7545 15.7630 16.0353 16.0465 k = 0.5053 0.2890 0.2864 ( 2109 PWs) bands (ev): -3.4185 -3.4143 -3.2753 -3.2739 3.6981 3.7036 3.8983 3.9072 4.8660 4.8713 5.3032 5.3060 6.0985 6.1015 6.1987 6.2285 7.8959 7.9201 7.9799 8.0221 8.3237 8.3660 8.5703 8.6103 8.8326 8.8585 9.1292 9.2152 9.2307 9.2681 9.2929 9.3494 9.4344 9.4562 9.5634 9.5650 9.7310 9.7654 9.9055 9.9635 10.3684 10.4106 10.8261 10.8409 11.4240 11.4645 15.8339 15.8422 16.1094 16.1204 k = 0.5055 0.2982 0.2955 ( 2108 PWs) bands (ev): -3.3997 -3.3954 -3.2666 -3.2652 3.6931 3.6984 3.9082 3.9178 4.8354 4.8408 5.2963 5.2991 6.0745 6.0780 6.1723 6.2024 7.9119 7.9362 7.9786 8.0215 8.3011 8.3450 8.5616 8.6045 8.8277 8.8551 9.1141 9.2011 9.2216 9.2604 9.2821 9.3386 9.4385 9.4603 9.5711 9.5724 9.7311 9.7642 9.9019 9.9603 10.3640 10.4078 10.7793 10.7922 11.3673 11.4089 15.9200 15.9281 16.1891 16.2001 k = 0.5057 0.3074 0.3046 ( 2112 PWs) bands (ev): -3.3813 -3.3770 -3.2581 -3.2568 3.6907 3.6960 3.9201 3.9304 4.8055 4.8110 5.2894 5.2922 6.0469 6.0507 6.1438 6.1736 7.9284 7.9530 7.9776 8.0212 8.2779 8.3237 8.5550 8.6003 8.8238 8.8532 9.0972 9.1837 9.2130 9.2535 9.2722 9.3275 9.4428 9.4644 9.5777 9.5817 9.7313 9.7624 9.8999 9.9574 10.3598 10.4049 10.7336 10.7444 11.3098 11.3524 16.0121 16.0198 16.2739 16.2851 k = 0.5058 0.3165 0.3137 ( 2111 PWs) bands (ev): -3.3633 -3.3590 -3.2499 -3.2487 3.6909 3.6961 3.9340 3.9450 4.7763 4.7820 5.2825 5.2854 6.0156 6.0197 6.1137 6.1424 7.9447 7.9699 7.9783 8.0213 8.2546 8.3023 8.5506 8.5977 8.8211 8.8527 9.0794 9.1648 9.2050 9.2462 9.2629 9.3160 9.4473 9.4684 9.5840 9.5916 9.7317 9.7604 9.8993 9.9549 10.3558 10.4016 10.6893 10.6981 11.2520 11.2957 16.1094 16.1168 16.3633 16.3746 k = 0.5060 0.3257 0.3228 ( 2115 PWs) bands (ev): -3.3459 -3.3415 -3.2420 -3.2408 3.6938 3.6989 3.9497 3.9616 4.7481 4.7541 5.2758 5.2787 5.9805 5.9853 6.0822 6.1090 7.9578 7.9803 7.9888 8.0224 8.2316 8.2810 8.5481 8.5967 8.8195 8.8536 9.0610 9.1452 9.1969 9.2375 9.2543 9.3038 9.4517 9.4720 9.5896 9.6013 9.7324 9.7585 9.9001 9.9528 10.3518 10.3978 10.6467 10.6535 11.1946 11.2391 16.2112 16.2181 16.4566 16.4682 k = 0.5062 0.3349 0.3319 ( 2111 PWs) bands (ev): -3.3290 -3.3245 -3.2343 -3.2331 3.6992 3.7041 3.9673 3.9800 4.7208 4.7271 5.2692 5.2721 5.9416 5.9478 6.0495 6.0740 7.9630 7.9924 8.0030 8.0269 8.2096 8.2603 8.5476 8.5972 8.8192 8.8559 9.0428 9.1258 9.1890 9.2270 9.2463 9.2910 9.4560 9.4753 9.5943 9.6103 9.7334 9.7573 9.9021 9.9515 10.3477 10.3934 10.6058 10.6114 11.1381 11.1834 16.3168 16.3233 16.5533 16.5652 k = 0.5063 0.3441 0.3410 ( 2114 PWs) bands (ev): -3.3127 -3.3082 -3.2270 -3.2258 3.7071 3.7118 3.9866 4.0001 4.6945 4.7013 5.2627 5.2657 5.8995 5.9075 6.0157 6.0375 7.9632 8.0078 8.0110 8.0388 8.1890 8.2403 8.5488 8.5990 8.8200 8.8593 9.0249 9.1070 9.1808 9.2148 9.2386 9.2775 9.4601 9.4782 9.5976 9.6175 9.7351 9.7575 9.9052 9.9508 10.3431 10.3879 10.5665 10.5723 11.0828 11.1289 16.4254 16.4315 16.6527 16.6648 k = 0.5065 0.3532 0.3500 ( 2115 PWs) bands (ev): -3.2971 -3.2926 -3.2200 -3.2188 3.7172 3.7218 4.0074 4.0218 4.6693 4.6766 5.2565 5.2596 5.8546 5.8646 5.9808 5.9999 7.9618 8.0112 8.0260 8.0559 8.1711 8.2219 8.5516 8.6021 8.8219 8.8634 9.0079 9.0890 9.1723 9.2011 9.2310 9.2635 9.4640 9.4809 9.5992 9.6224 9.7378 9.7596 9.9092 9.9509 10.3379 10.3811 10.5290 10.5366 11.0295 11.0761 16.5365 16.5421 16.7539 16.7663 k = 0.5067 0.3624 0.3591 ( 2118 PWs) bands (ev): -3.2823 -3.2778 -3.2134 -3.2122 3.7296 3.7339 4.0297 4.0450 4.6452 4.6531 5.2505 5.2537 5.8076 5.8195 5.9451 5.9614 7.9597 8.0111 8.0404 8.0735 8.1575 8.2060 8.5558 8.6063 8.8245 8.8678 8.9925 9.0721 9.1633 9.1860 9.2232 9.2490 9.4677 9.4832 9.5990 9.6242 9.7415 9.7636 9.9143 9.9519 10.3319 10.3729 10.4938 10.5042 10.9784 11.0254 16.6492 16.6544 16.8563 16.8689 k = 0.5068 0.3716 0.3682 ( 2116 PWs) bands (ev): -3.2682 -3.2637 -3.2071 -3.2058 3.7439 3.7480 4.0533 4.0696 4.6223 4.6310 5.2449 5.2482 5.7591 5.7728 5.9086 5.9223 7.9574 8.0102 8.0492 8.0887 8.1512 8.1945 8.5614 8.6116 8.8276 8.8712 8.9798 9.0568 9.1537 9.1699 9.2153 9.2346 9.4711 9.4853 9.5968 9.6230 9.7465 9.7695 9.9204 9.9541 10.3249 10.3629 10.4613 10.4750 10.9301 10.9771 16.7627 16.7675 16.9589 16.9717 k = 0.5070 0.3808 0.3773 ( 2117 PWs) bands (ev): -3.2550 -3.2505 -3.2013 -3.1999 3.7600 3.7638 4.0779 4.0952 4.6006 4.6100 5.2396 5.2431 5.7097 5.7250 5.8717 5.8829 7.9548 8.0089 8.0501 8.0979 8.1546 8.1903 8.5682 8.6179 8.8307 8.8723 8.9710 9.0433 9.1430 9.1528 9.2067 9.2207 9.4741 9.4872 9.5929 9.6191 9.7524 9.7766 9.9277 9.9574 10.3168 10.3511 10.4316 10.4488 10.8850 10.9316 16.8764 16.8806 17.0608 17.0738 k = 0.5072 0.3899 0.3864 ( 2126 PWs) bands (ev): -3.2427 -3.2382 -3.1958 -3.1943 3.7775 3.7810 4.1034 4.1218 4.5800 4.5903 5.2347 5.2384 5.6600 5.6765 5.8345 5.8435 7.9521 8.0071 8.0439 8.0983 8.1668 8.1958 8.5760 8.6251 8.8331 8.8694 8.9677 9.0319 9.1307 9.1354 9.1973 9.2082 9.4769 9.4889 9.5875 9.6130 9.7584 9.7840 9.9362 9.9622 10.3075 10.3378 10.4047 10.4248 10.8433 10.8892 16.9891 16.9930 17.1610 17.1743 k = 0.5073 0.3991 0.3955 ( 2128 PWs) bands (ev): -3.2312 -3.2267 -3.1908 -3.1891 3.7962 3.7994 4.1296 4.1491 4.5604 4.5719 5.2304 5.2343 5.6106 5.6281 5.7975 5.8046 7.9495 8.0052 8.0339 8.0920 8.1844 8.2092 8.5850 8.6332 8.8343 8.8620 8.9700 9.0229 9.1157 9.1193 9.1869 9.1979 9.4795 9.4905 9.5810 9.6052 9.7644 9.7912 9.9462 9.9688 10.2971 10.3236 10.3805 10.4027 10.8057 10.8502 17.0997 17.1035 17.2583 17.2720 k = 0.5075 0.4083 0.4046 ( 2132 PWs) bands (ev): -3.2207 -3.2163 -3.1861 -3.1843 3.8157 3.8185 4.1563 4.1769 4.5419 4.5545 5.2267 5.2309 5.5622 5.5802 5.7612 5.7665 7.9469 8.0028 8.0230 8.0822 8.2044 8.2267 8.5948 8.6419 8.8336 8.8511 8.9765 9.0164 9.0986 9.1046 9.1767 9.1889 9.4818 9.4919 9.5734 9.5962 9.7698 9.7973 9.9580 9.9775 10.2856 10.3091 10.3586 10.3815 10.7722 10.8148 17.2067 17.2111 17.3518 17.3662 k = 0.5077 0.4175 0.4137 ( 2134 PWs) bands (ev): -3.2112 -3.2068 -3.1819 -3.1799 3.8356 3.8380 4.1832 4.2049 4.5242 4.5381 5.2236 5.2282 5.5152 5.5336 5.7259 5.7298 7.9446 7.9991 8.0133 8.0713 8.2254 8.2460 8.6055 8.6514 8.8306 8.8380 8.9848 9.0121 9.0819 9.0907 9.1674 9.1807 9.4839 9.4933 9.5653 9.5864 9.7744 9.8019 9.9717 9.9885 10.2732 10.2948 10.3388 10.3607 10.7431 10.7830 17.3081 17.3144 17.4403 17.4561 k = 0.5078 0.4266 0.4228 ( 2132 PWs) bands (ev): -3.2027 -3.1984 -3.1781 -3.1760 3.8554 3.8574 4.2101 4.2329 4.5073 4.5225 5.2215 5.2264 5.4704 5.4888 5.6923 5.6950 7.9425 7.9925 8.0072 8.0605 8.2465 8.2654 8.6170 8.6616 8.8231 8.8257 8.9906 9.0109 9.0665 9.0801 9.1592 9.1727 9.4859 9.4947 9.5567 9.5760 9.7781 9.8048 9.9871 10.0018 10.2599 10.2811 10.3208 10.3400 10.7183 10.7550 17.4016 17.4115 17.5229 17.5411 k = 0.5080 0.4358 0.4319 ( 2135 PWs) bands (ev): -3.1952 -3.1911 -3.1747 -3.1724 3.8745 3.8761 4.2368 4.2607 4.4908 4.5075 5.2203 5.2258 5.4283 5.4464 5.6610 5.6627 7.9408 7.9837 8.0044 8.0502 8.2667 8.2840 8.6292 8.6722 8.8082 8.8178 8.9887 9.0127 9.0552 9.0749 9.1518 9.1649 9.4876 9.4962 9.5479 9.5654 9.7809 9.8060 10.0042 10.0175 10.2457 10.2677 10.3043 10.3200 10.6977 10.7307 17.4849 17.4997 17.5981 17.6209 k = 0.5082 0.4450 0.4410 ( 2135 PWs) bands (ev): -3.1888 -3.1850 -3.1716 -3.1694 3.8923 3.8936 4.2631 4.2879 4.4744 4.4927 5.2204 5.2265 5.3893 5.4068 5.6325 5.6336 7.9395 7.9747 8.0030 8.0407 8.2856 8.3009 8.6420 8.6834 8.7927 8.8084 8.9814 9.0086 9.0545 9.0753 9.1451 9.1571 9.4893 9.4979 9.5392 9.5548 9.7830 9.8059 10.0228 10.0352 10.2302 10.2534 10.2898 10.3019 10.6809 10.7098 17.5558 17.5763 17.6609 17.6924 k = 0.5083 0.4542 0.4501 ( 2133 PWs) bands (ev): -3.1834 -3.1800 -3.1689 -3.1668 3.9084 3.9095 4.2888 4.3143 4.4578 4.4777 5.2221 5.2290 5.3539 5.3706 5.6076 5.6084 7.9388 7.9665 8.0026 8.0322 8.3026 8.3156 8.6555 8.6951 8.7770 8.7974 8.9725 8.9973 9.0634 9.0799 9.1388 9.1493 9.4910 9.5000 9.5307 9.5446 9.7846 9.8047 10.0429 10.0548 10.2133 10.2367 10.2779 10.2873 10.6677 10.6924 17.6136 17.6396 17.7021 17.7417 k = 0.5085 0.4633 0.4591 ( 2136 PWs) bands (ev): -3.1790 -3.1763 -3.1665 -3.1647 3.9222 3.9230 4.3139 4.3398 4.4407 4.4622 5.2258 5.2336 5.3224 5.3380 5.5868 5.5875 7.9387 7.9591 8.0028 8.0247 8.3169 8.3271 8.6694 8.7071 8.7613 8.7854 8.9646 8.9845 9.0756 9.0869 9.1325 9.1412 9.4929 9.5023 9.5226 9.5351 9.7859 9.8028 10.0642 10.0759 10.1949 10.2167 10.2692 10.2763 10.6577 10.6779 17.6592 17.6895 17.7232 17.7635 k = 0.5087 0.4725 0.4682 ( 2140 PWs) bands (ev): -3.1757 -3.1738 -3.1645 -3.1632 3.9331 3.9337 4.3381 4.3642 4.4228 4.4457 5.2318 5.2406 5.2950 5.3093 5.5708 5.5715 7.9392 7.9526 8.0038 8.0181 8.3280 8.3351 8.6839 8.7195 8.7456 8.7726 8.9590 8.9733 9.0884 9.0949 9.1261 9.1327 9.4952 9.5051 9.5151 9.5267 9.7872 9.8005 10.0866 10.0983 10.1753 10.1943 10.2637 10.2686 10.6505 10.6663 17.6939 17.7258 17.7361 17.7738 k = 0.5088 0.4817 0.4773 ( 2144 PWs) bands (ev): -3.1734 -3.1724 -3.1629 -3.1622 3.9408 3.9412 4.3613 4.3873 4.4037 4.4280 5.2406 5.2506 5.2718 5.2846 5.5603 5.5607 7.9406 7.9472 8.0054 8.0125 8.3355 8.3392 8.6987 8.7283 8.7338 8.7593 8.9566 8.9650 9.1004 9.1035 9.1195 9.1237 9.4982 9.5073 9.5092 9.5195 9.7885 9.7981 10.1097 10.1217 10.1549 10.1708 10.2608 10.2634 10.6460 10.6573 17.7192 17.7372 17.7580 17.7783 k = 0.5090 0.4909 0.4864 ( 2150 PWs) bands (ev): -3.1722 -3.1721 -3.1618 -3.1617 3.9450 3.9453 4.3832 4.3836 4.4090 4.4091 5.2523 5.2525 5.2639 5.2640 5.5553 5.5556 7.9426 7.9431 8.0079 8.0079 8.3389 8.3392 8.7138 8.7139 8.7444 8.7470 8.9572 8.9608 9.1085 9.1124 9.1131 9.1154 9.5020 9.5020 9.5116 9.5144 9.7900 9.7958 10.1329 10.1341 10.1448 10.1484 10.2600 10.2607 10.6439 10.6507 17.7356 17.7388 17.7773 17.7780 Writing output data file Ni3S2.save init_run : 0.85s CPU 0.50s WALL ( 1 calls) electrons : 230.66s CPU 155.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 230.65s CPU 155.84s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.27s CPU 0.15s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 319 calls) cegterg : 206.41s CPU 140.77s WALL ( 463 calls) Called by sum_band: Called by *egterg: h_psi : 97.62s CPU 63.39s WALL ( 7436 calls) s_psi : 12.46s CPU 7.43s WALL ( 7436 calls) g_psi : 0.18s CPU 0.12s WALL ( 6654 calls) cdiaghg : 93.90s CPU 67.27s WALL ( 6973 calls) cegterg:over : 8.79s CPU 5.24s WALL ( 6654 calls) cegterg:upda : 5.30s CPU 3.53s WALL ( 6654 calls) cegterg:last : 3.07s CPU 1.96s WALL ( 1253 calls) cdiaghg:chol : 4.97s CPU 3.65s WALL ( 6973 calls) cdiaghg:inve : 3.46s CPU 2.46s WALL ( 6973 calls) cdiaghg:para : 5.21s CPU 3.98s WALL ( 13946 calls) Called by h_psi: h_psi:vloc : 70.00s CPU 46.68s WALL ( 7436 calls) h_psi:vnl : 27.45s CPU 16.58s WALL ( 7436 calls) add_vuspsi : 17.56s CPU 10.19s WALL ( 7436 calls) General routines calbec : 9.83s CPU 6.37s WALL ( 7436 calls) fft : 0.08s CPU 0.04s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 65.71s CPU 43.70s WALL ( 801464 calls) interpolate : 0.01s CPU 0.00s WALL ( 4 calls) davcio : 0.27s CPU 0.41s WALL ( 638 calls) Parallel routines fft_scatter : 41.00s CPU 26.89s WALL ( 801487 calls) PWSCF : 4m 3.06s CPU 3m 3.99s WALL This run was terminated on: 4:30:51 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=