Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Ba2Cd.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 231 55 16 7090 813 134 Max 232 56 17 7092 833 136 Sum 8327 1987 591 255275 29697 4863 bravais-lattice index = 14 lattice parameter (alat) = 15.4548 a.u. unit-cell volume = 935.9930 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.454792 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.863572 celldm(5)= -0.863572 celldm(6)= 0.727144 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.727144 0.686485 0.000000 ) a(3) = ( -0.863572 -0.343243 0.369362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.059227 1.353687 ) b(2) = ( 0.000000 1.456696 1.353687 ) b(3) = ( 0.000000 0.000000 2.707373 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Cd 12.00 112.41100 Cd( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 317 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0000000 0.0000000 0.0255412), wk = 0.0031546 k( 3) = ( 0.0000000 0.0000000 0.0510825), wk = 0.0031546 k( 4) = ( 0.0000000 0.0000000 0.0766238), wk = 0.0031546 k( 5) = ( 0.0000000 0.0000000 0.1021650), wk = 0.0031546 k( 6) = ( 0.0000000 0.0000000 0.1277063), wk = 0.0031546 k( 7) = ( 0.0000000 0.0000000 0.1532475), wk = 0.0031546 k( 8) = ( 0.0000000 0.0000000 0.1787888), wk = 0.0031546 k( 9) = ( 0.0000000 0.0000000 0.2043300), wk = 0.0031546 k( 10) = ( 0.0000000 0.0000000 0.2298713), wk = 0.0031546 k( 11) = ( 0.0000000 0.0000000 0.2554125), wk = 0.0031546 k( 12) = ( 0.0000000 0.0000000 0.2809538), wk = 0.0031546 k( 13) = ( 0.0000000 0.0000000 0.3064951), wk = 0.0031546 k( 14) = ( 0.0000000 0.0000000 0.3320363), wk = 0.0031546 k( 15) = ( 0.0000000 0.0000000 0.3575776), wk = 0.0031546 k( 16) = ( 0.0000000 0.0000000 0.3831188), wk = 0.0031546 k( 17) = ( 0.0000000 0.0000000 0.4086601), wk = 0.0031546 k( 18) = ( 0.0000000 0.0000000 0.4342013), wk = 0.0031546 k( 19) = ( 0.0000000 0.0000000 0.4597426), wk = 0.0031546 k( 20) = ( 0.0000000 0.0000000 0.4852838), wk = 0.0031546 k( 21) = ( 0.0000000 0.0000000 0.5108251), wk = 0.0031546 k( 22) = ( 0.0000000 0.0000000 0.5363664), wk = 0.0031546 k( 23) = ( 0.0000000 0.0000000 0.5619076), wk = 0.0031546 k( 24) = ( 0.0000000 0.0000000 0.5874489), wk = 0.0031546 k( 25) = ( 0.0000000 0.0000000 0.6129901), wk = 0.0031546 k( 26) = ( 0.0000000 0.0000000 0.6385314), wk = 0.0031546 k( 27) = ( 0.0000000 0.0000000 0.6640726), wk = 0.0031546 k( 28) = ( 0.0000000 0.0000000 0.6896139), wk = 0.0031546 k( 29) = ( 0.0000000 0.0000000 0.7151551), wk = 0.0031546 k( 30) = ( 0.0000000 0.0000000 0.7406964), wk = 0.0031546 k( 31) = ( 0.0000000 0.0000000 0.7662376), wk = 0.0031546 k( 32) = ( 0.0000000 0.0000000 0.7917789), wk = 0.0031546 k( 33) = ( 0.0000000 0.0000000 0.8173201), wk = 0.0031546 k( 34) = ( 0.0000000 0.0000000 0.8428614), wk = 0.0031546 k( 35) = ( 0.0000000 0.0000000 0.8684027), wk = 0.0031546 k( 36) = ( 0.0000000 0.0000000 0.8939439), wk = 0.0031546 k( 37) = ( 0.0000000 0.0000000 0.9194852), wk = 0.0031546 k( 38) = ( 0.0000000 0.0000000 0.9450264), wk = 0.0031546 k( 39) = ( 0.0000000 0.0000000 0.9705677), wk = 0.0031546 k( 40) = ( 0.0000000 0.0000000 0.9961089), wk = 0.0031546 k( 41) = ( 0.0000000 0.0000000 1.0216502), wk = 0.0031546 k( 42) = ( 0.0000000 0.0000000 1.0471914), wk = 0.0031546 k( 43) = ( 0.0000000 0.0000000 1.0727327), wk = 0.0031546 k( 44) = ( 0.0000000 0.0000000 1.0982740), wk = 0.0031546 k( 45) = ( 0.0000000 0.0000000 1.1238152), wk = 0.0031546 k( 46) = ( 0.0000000 0.0000000 1.1493565), wk = 0.0031546 k( 47) = ( 0.0000000 0.0000000 1.1748977), wk = 0.0031546 k( 48) = ( 0.0000000 0.0000000 1.2004390), wk = 0.0031546 k( 49) = ( 0.0000000 0.0000000 1.2259802), wk = 0.0031546 k( 50) = ( 0.0000000 0.0000000 1.2515215), wk = 0.0031546 k( 51) = ( 0.0000000 0.0000000 1.2770627), wk = 0.0031546 k( 52) = ( 0.0000000 0.0000000 1.3026040), wk = 0.0031546 k( 53) = ( 0.0000000 0.0000000 1.3281453), wk = 0.0031546 k( 54) = ( 0.0000000 0.0000000 1.3536865), wk = 0.0031546 k( 55) = ( 0.0000000 0.0000000 1.3536865), wk = 0.0031546 k( 56) = ( -0.0078991 0.0198734 1.3536865), wk = 0.0031546 k( 57) = ( -0.0157981 0.0397469 1.3536865), wk = 0.0031546 k( 58) = ( -0.0236972 0.0596203 1.3536865), wk = 0.0031546 k( 59) = ( -0.0315962 0.0794937 1.3536865), wk = 0.0031546 k( 60) = ( -0.0394953 0.0993671 1.3536865), wk = 0.0031546 k( 61) = ( -0.0394953 0.0993671 1.3536865), wk = 0.0031546 k( 62) = ( -0.0462674 0.1164053 1.3353518), wk = 0.0031546 k( 63) = ( -0.0530395 0.1334434 1.3170171), wk = 0.0031546 k( 64) = ( -0.0598117 0.1504816 1.2986825), wk = 0.0031546 k( 65) = ( -0.0665838 0.1675197 1.2803478), wk = 0.0031546 k( 66) = ( -0.0733559 0.1845579 1.2620131), wk = 0.0031546 k( 67) = ( -0.0801281 0.2015960 1.2436784), wk = 0.0031546 k( 68) = ( -0.0869002 0.2186342 1.2253438), wk = 0.0031546 k( 69) = ( -0.0936723 0.2356723 1.2070091), wk = 0.0031546 k( 70) = ( -0.1004444 0.2527105 1.1886744), wk = 0.0031546 k( 71) = ( -0.1072166 0.2697486 1.1703397), wk = 0.0031546 k( 72) = ( -0.1139887 0.2867868 1.1520051), wk = 0.0031546 k( 73) = ( -0.1207608 0.3038250 1.1336704), wk = 0.0031546 k( 74) = ( -0.1275330 0.3208631 1.1153357), wk = 0.0031546 k( 75) = ( -0.1343051 0.3379012 1.0970010), wk = 0.0031546 k( 76) = ( -0.1410772 0.3549394 1.0786664), wk = 0.0031546 k( 77) = ( -0.1478493 0.3719776 1.0603317), wk = 0.0031546 k( 78) = ( -0.1546215 0.3890157 1.0419970), wk = 0.0031546 k( 79) = ( -0.1613936 0.4060539 1.0236623), wk = 0.0031546 k( 80) = ( -0.1681657 0.4230920 1.0053277), wk = 0.0031546 k( 81) = ( -0.1749379 0.4401302 0.9869930), wk = 0.0031546 k( 82) = ( -0.1817100 0.4571683 0.9686583), wk = 0.0031546 k( 83) = ( -0.1884821 0.4742065 0.9503236), wk = 0.0031546 k( 84) = ( -0.1952542 0.4912446 0.9319889), wk = 0.0031546 k( 85) = ( -0.2020264 0.5082828 0.9136543), wk = 0.0031546 k( 86) = ( -0.2087985 0.5253209 0.8953196), wk = 0.0031546 k( 87) = ( -0.2155706 0.5423591 0.8769849), wk = 0.0031546 k( 88) = ( -0.2223428 0.5593972 0.8586502), wk = 0.0031546 k( 89) = ( -0.2291149 0.5764354 0.8403155), wk = 0.0031546 k( 90) = ( -0.2358870 0.5934736 0.8219809), wk = 0.0031546 k( 91) = ( -0.2426591 0.6105117 0.8036462), wk = 0.0031546 k( 92) = ( -0.2494313 0.6275498 0.7853115), wk = 0.0031546 k( 93) = ( -0.2562034 0.6445880 0.7669768), wk = 0.0031546 k( 94) = ( -0.2629755 0.6616262 0.7486422), wk = 0.0031546 k( 95) = ( -0.2697477 0.6786643 0.7303075), wk = 0.0031546 k( 96) = ( -0.2697477 0.6786643 0.7303075), wk = 0.0031546 k( 97) = ( -0.2630039 0.6616977 0.7120498), wk = 0.0031546 k( 98) = ( -0.2562603 0.6447311 0.6937921), wk = 0.0031546 k( 99) = ( -0.2495166 0.6277645 0.6755344), wk = 0.0031546 k( 100) = ( -0.2427729 0.6107979 0.6572767), wk = 0.0031546 k( 101) = ( -0.2360292 0.5938313 0.6390191), wk = 0.0031546 k( 102) = ( -0.2292855 0.5768647 0.6207614), wk = 0.0031546 k( 103) = ( -0.2225418 0.5598981 0.6025037), wk = 0.0031546 k( 104) = ( -0.2157981 0.5429315 0.5842460), wk = 0.0031546 k( 105) = ( -0.2090544 0.5259648 0.5659883), wk = 0.0031546 k( 106) = ( -0.2023107 0.5089982 0.5477306), wk = 0.0031546 k( 107) = ( -0.1955670 0.4920316 0.5294729), wk = 0.0031546 k( 108) = ( -0.1888234 0.4750650 0.5112152), wk = 0.0031546 k( 109) = ( -0.1820797 0.4580984 0.4929576), wk = 0.0031546 k( 110) = ( -0.1753360 0.4411318 0.4746999), wk = 0.0031546 k( 111) = ( -0.1685923 0.4241652 0.4564422), wk = 0.0031546 k( 112) = ( -0.1618486 0.4071986 0.4381845), wk = 0.0031546 k( 113) = ( -0.1551049 0.3902320 0.4199268), wk = 0.0031546 k( 114) = ( -0.1483612 0.3732654 0.4016691), wk = 0.0031546 k( 115) = ( -0.1416175 0.3562988 0.3834114), wk = 0.0031546 k( 116) = ( -0.1348738 0.3393321 0.3651537), wk = 0.0031546 k( 117) = ( -0.1281301 0.3223655 0.3468961), wk = 0.0031546 k( 118) = ( -0.1213864 0.3053989 0.3286384), wk = 0.0031546 k( 119) = ( -0.1146428 0.2884323 0.3103807), wk = 0.0031546 k( 120) = ( -0.1078991 0.2714657 0.2921230), wk = 0.0031546 k( 121) = ( -0.1011554 0.2544991 0.2738653), wk = 0.0031546 k( 122) = ( -0.0944117 0.2375325 0.2556076), wk = 0.0031546 k( 123) = ( -0.0876680 0.2205659 0.2373499), wk = 0.0031546 k( 124) = ( -0.0809243 0.2035993 0.2190922), wk = 0.0031546 k( 125) = ( -0.0741806 0.1866327 0.2008346), wk = 0.0031546 k( 126) = ( -0.0674369 0.1696661 0.1825769), wk = 0.0031546 k( 127) = ( -0.0606932 0.1526995 0.1643192), wk = 0.0031546 k( 128) = ( -0.0539495 0.1357329 0.1460615), wk = 0.0031546 k( 129) = ( -0.0472058 0.1187663 0.1278038), wk = 0.0031546 k( 130) = ( -0.0404622 0.1017997 0.1095461), wk = 0.0031546 k( 131) = ( -0.0337185 0.0848330 0.0912884), wk = 0.0031546 k( 132) = ( -0.0269748 0.0678664 0.0730307), wk = 0.0031546 k( 133) = ( -0.0202311 0.0508998 0.0547731), wk = 0.0031546 k( 134) = ( -0.0134874 0.0339332 0.0365154), wk = 0.0031546 k( 135) = ( -0.0067437 0.0169666 0.0182577), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 138) = ( 0.0238095 0.0094635 -0.0000000), wk = 0.0031546 k( 139) = ( 0.0476191 0.0189271 -0.0000000), wk = 0.0031546 k( 140) = ( 0.0714286 0.0283906 -0.0000000), wk = 0.0031546 k( 141) = ( 0.0952381 0.0378541 -0.0000000), wk = 0.0031546 k( 142) = ( 0.1190476 0.0473177 -0.0000000), wk = 0.0031546 k( 143) = ( 0.1428571 0.0567812 -0.0000000), wk = 0.0031546 k( 144) = ( 0.1666667 0.0662447 -0.0000000), wk = 0.0031546 k( 145) = ( 0.1904762 0.0757083 -0.0000000), wk = 0.0031546 k( 146) = ( 0.2142857 0.0851718 -0.0000000), wk = 0.0031546 k( 147) = ( 0.2380952 0.0946353 -0.0000000), wk = 0.0031546 k( 148) = ( 0.2619048 0.1040989 -0.0000000), wk = 0.0031546 k( 149) = ( 0.2857143 0.1135624 -0.0000000), wk = 0.0031546 k( 150) = ( 0.3095238 0.1230259 -0.0000000), wk = 0.0031546 k( 151) = ( 0.3333333 0.1324895 -0.0000000), wk = 0.0031546 k( 152) = ( 0.3571429 0.1419530 -0.0000000), wk = 0.0031546 k( 153) = ( 0.3809524 0.1514165 -0.0000000), wk = 0.0031546 k( 154) = ( 0.4047619 0.1608801 -0.0000000), wk = 0.0031546 k( 155) = ( 0.4285714 0.1703436 -0.0000000), wk = 0.0031546 k( 156) = ( 0.4523810 0.1798072 -0.0000000), wk = 0.0031546 k( 157) = ( 0.4761905 0.1892707 -0.0000000), wk = 0.0031546 k( 158) = ( 0.5000000 0.1987342 -0.0000000), wk = 0.0031546 k( 159) = ( 0.5000000 0.1987342 -0.0000000), wk = 0.0031546 k( 160) = ( 0.4932279 0.2157724 0.0183347), wk = 0.0031546 k( 161) = ( 0.4864557 0.2328105 0.0366694), wk = 0.0031546 k( 162) = ( 0.4796836 0.2498487 0.0550040), wk = 0.0031546 k( 163) = ( 0.4729115 0.2668868 0.0733387), wk = 0.0031546 k( 164) = ( 0.4661394 0.2839250 0.0916734), wk = 0.0031546 k( 165) = ( 0.4593672 0.3009631 0.1100081), wk = 0.0031546 k( 166) = ( 0.4525951 0.3180013 0.1283427), wk = 0.0031546 k( 167) = ( 0.4458230 0.3350394 0.1466774), wk = 0.0031546 k( 168) = ( 0.4390508 0.3520776 0.1650121), wk = 0.0031546 k( 169) = ( 0.4322787 0.3691157 0.1833468), wk = 0.0031546 k( 170) = ( 0.4255066 0.3861539 0.2016814), wk = 0.0031546 k( 171) = ( 0.4187345 0.4031921 0.2200161), wk = 0.0031546 k( 172) = ( 0.4119623 0.4202302 0.2383508), wk = 0.0031546 k( 173) = ( 0.4051902 0.4372684 0.2566855), wk = 0.0031546 k( 174) = ( 0.3984181 0.4543065 0.2750201), wk = 0.0031546 k( 175) = ( 0.3916460 0.4713447 0.2933548), wk = 0.0031546 k( 176) = ( 0.3848738 0.4883828 0.3116895), wk = 0.0031546 k( 177) = ( 0.3781017 0.5054210 0.3300242), wk = 0.0031546 k( 178) = ( 0.3713296 0.5224591 0.3483588), wk = 0.0031546 k( 179) = ( 0.3645574 0.5394973 0.3666935), wk = 0.0031546 k( 180) = ( 0.3577853 0.5565354 0.3850282), wk = 0.0031546 k( 181) = ( 0.3510132 0.5735736 0.4033629), wk = 0.0031546 k( 182) = ( 0.3442410 0.5906117 0.4216976), wk = 0.0031546 k( 183) = ( 0.3374689 0.6076499 0.4400322), wk = 0.0031546 k( 184) = ( 0.3306968 0.6246880 0.4583669), wk = 0.0031546 k( 185) = ( 0.3239247 0.6417262 0.4767016), wk = 0.0031546 k( 186) = ( 0.3171525 0.6587644 0.4950363), wk = 0.0031546 k( 187) = ( 0.3103804 0.6758025 0.5133710), wk = 0.0031546 k( 188) = ( 0.3036083 0.6928406 0.5317056), wk = 0.0031546 k( 189) = ( 0.2968362 0.7098788 0.5500403), wk = 0.0031546 k( 190) = ( 0.2900640 0.7269170 0.5683750), wk = 0.0031546 k( 191) = ( 0.2832919 0.7439551 0.5867097), wk = 0.0031546 k( 192) = ( 0.2765198 0.7609933 0.6050443), wk = 0.0031546 k( 193) = ( 0.2697477 0.7780314 0.6233790), wk = 0.0031546 k( 194) = ( 0.2697477 0.7780314 0.6233790), wk = 0.0031546 k( 195) = ( 0.2452251 0.7735147 0.6282394), wk = 0.0031546 k( 196) = ( 0.2207026 0.7689980 0.6330998), wk = 0.0031546 k( 197) = ( 0.1961801 0.7644814 0.6379602), wk = 0.0031546 k( 198) = ( 0.1716576 0.7599647 0.6428206), wk = 0.0031546 k( 199) = ( 0.1471351 0.7554480 0.6476809), wk = 0.0031546 k( 200) = ( 0.1226126 0.7509313 0.6525413), wk = 0.0031546 k( 201) = ( 0.0980900 0.7464146 0.6574017), wk = 0.0031546 k( 202) = ( 0.0735675 0.7418979 0.6622621), wk = 0.0031546 k( 203) = ( 0.0490450 0.7373812 0.6671225), wk = 0.0031546 k( 204) = ( 0.0245225 0.7328645 0.6719829), wk = 0.0031546 k( 205) = ( 0.0000000 0.7283479 0.6768433), wk = 0.0031546 k( 206) = ( 0.0000000 0.7283479 0.6768433), wk = 0.0031546 k( 207) = ( 0.0067568 0.7113484 0.6951363), wk = 0.0031546 k( 208) = ( 0.0135135 0.6943489 0.7134294), wk = 0.0031546 k( 209) = ( 0.0202703 0.6773494 0.7317224), wk = 0.0031546 k( 210) = ( 0.0270270 0.6603499 0.7500155), wk = 0.0031546 k( 211) = ( 0.0337838 0.6433505 0.7683085), wk = 0.0031546 k( 212) = ( 0.0405405 0.6263510 0.7866016), wk = 0.0031546 k( 213) = ( 0.0472973 0.6093515 0.8048947), wk = 0.0031546 k( 214) = ( 0.0540540 0.5923520 0.8231877), wk = 0.0031546 k( 215) = ( 0.0608108 0.5753525 0.8414808), wk = 0.0031546 k( 216) = ( 0.0675676 0.5583531 0.8597739), wk = 0.0031546 k( 217) = ( 0.0743243 0.5413536 0.8780669), wk = 0.0031546 k( 218) = ( 0.0810811 0.5243541 0.8963600), wk = 0.0031546 k( 219) = ( 0.0878378 0.5073546 0.9146530), wk = 0.0031546 k( 220) = ( 0.0945946 0.4903552 0.9329461), wk = 0.0031546 k( 221) = ( 0.1013514 0.4733557 0.9512392), wk = 0.0031546 k( 222) = ( 0.1081081 0.4563562 0.9695322), wk = 0.0031546 k( 223) = ( 0.1148649 0.4393567 0.9878253), wk = 0.0031546 k( 224) = ( 0.1216216 0.4223572 1.0061183), wk = 0.0031546 k( 225) = ( 0.1283784 0.4053577 1.0244114), wk = 0.0031546 k( 226) = ( 0.1351351 0.3883583 1.0427045), wk = 0.0031546 k( 227) = ( 0.1418919 0.3713588 1.0609975), wk = 0.0031546 k( 228) = ( 0.1486486 0.3543593 1.0792906), wk = 0.0031546 k( 229) = ( 0.1554054 0.3373598 1.0975837), wk = 0.0031546 k( 230) = ( 0.1621622 0.3203604 1.1158767), wk = 0.0031546 k( 231) = ( 0.1689189 0.3033609 1.1341698), wk = 0.0031546 k( 232) = ( 0.1756757 0.2863614 1.1524628), wk = 0.0031546 k( 233) = ( 0.1824324 0.2693619 1.1707559), wk = 0.0031546 k( 234) = ( 0.1891892 0.2523624 1.1890490), wk = 0.0031546 k( 235) = ( 0.1959460 0.2353629 1.2073420), wk = 0.0031546 k( 236) = ( 0.2027027 0.2183635 1.2256351), wk = 0.0031546 k( 237) = ( 0.2094595 0.2013640 1.2439281), wk = 0.0031546 k( 238) = ( 0.2162162 0.1843645 1.2622212), wk = 0.0031546 k( 239) = ( 0.2229730 0.1673650 1.2805142), wk = 0.0031546 k( 240) = ( 0.2297297 0.1503655 1.2988073), wk = 0.0031546 k( 241) = ( 0.2364865 0.1333661 1.3171004), wk = 0.0031546 k( 242) = ( 0.2432432 0.1163666 1.3353934), wk = 0.0031546 k( 243) = ( 0.2500000 0.0993671 1.3536865), wk = 0.0031546 k( 244) = ( 0.2500000 0.0993671 1.3536865), wk = 0.0031546 k( 245) = ( 0.2708333 0.1076477 1.3447758), wk = 0.0031546 k( 246) = ( 0.2916667 0.1159283 1.3358651), wk = 0.0031546 k( 247) = ( 0.3125000 0.1242089 1.3269544), wk = 0.0031546 k( 248) = ( 0.3333333 0.1324895 1.3180437), wk = 0.0031546 k( 249) = ( 0.3541667 0.1407701 1.3091330), wk = 0.0031546 k( 250) = ( 0.3750000 0.1490507 1.3002222), wk = 0.0031546 k( 251) = ( 0.3958333 0.1573313 1.2913116), wk = 0.0031546 k( 252) = ( 0.4166667 0.1656119 1.2824009), wk = 0.0031546 k( 253) = ( 0.4375000 0.1738924 1.2734901), wk = 0.0031546 k( 254) = ( 0.4583333 0.1821730 1.2645794), wk = 0.0031546 k( 255) = ( 0.4791667 0.1904536 1.2556687), wk = 0.0031546 k( 256) = ( 0.5000000 0.1987342 1.2467580), wk = 0.0031546 k( 257) = ( 0.5000000 0.1987342 1.2467580), wk = 0.0031546 k( 258) = ( 0.5000000 0.1987342 1.2207839), wk = 0.0031546 k( 259) = ( 0.5000000 0.1987342 1.1948098), wk = 0.0031546 k( 260) = ( 0.5000000 0.1987342 1.1688356), wk = 0.0031546 k( 261) = ( 0.5000000 0.1987342 1.1428615), wk = 0.0031546 k( 262) = ( 0.5000000 0.1987342 1.1168874), wk = 0.0031546 k( 263) = ( 0.5000000 0.1987342 1.0909133), wk = 0.0031546 k( 264) = ( 0.5000000 0.1987342 1.0649391), wk = 0.0031546 k( 265) = ( 0.5000000 0.1987342 1.0389650), wk = 0.0031546 k( 266) = ( 0.5000000 0.1987342 1.0129909), wk = 0.0031546 k( 267) = ( 0.5000000 0.1987342 0.9870168), wk = 0.0031546 k( 268) = ( 0.5000000 0.1987342 0.9610426), wk = 0.0031546 k( 269) = ( 0.5000000 0.1987342 0.9350685), wk = 0.0031546 k( 270) = ( 0.5000000 0.1987342 0.9090944), wk = 0.0031546 k( 271) = ( 0.5000000 0.1987342 0.8831203), wk = 0.0031546 k( 272) = ( 0.5000000 0.1987342 0.8571461), wk = 0.0031546 k( 273) = ( 0.5000000 0.1987342 0.8311720), wk = 0.0031546 k( 274) = ( 0.5000000 0.1987342 0.8051979), wk = 0.0031546 k( 275) = ( 0.5000000 0.1987342 0.7792238), wk = 0.0031546 k( 276) = ( 0.5000000 0.1987342 0.7532496), wk = 0.0031546 k( 277) = ( 0.5000000 0.1987342 0.7272755), wk = 0.0031546 k( 278) = ( 0.5000000 0.1987342 0.7013014), wk = 0.0031546 k( 279) = ( 0.5000000 0.1987342 0.6753273), wk = 0.0031546 k( 280) = ( 0.5000000 0.1987342 0.6493531), wk = 0.0031546 k( 281) = ( 0.5000000 0.1987342 0.6233790), wk = 0.0031546 k( 282) = ( 0.5000000 0.1987342 0.5974049), wk = 0.0031546 k( 283) = ( 0.5000000 0.1987342 0.5714308), wk = 0.0031546 k( 284) = ( 0.5000000 0.1987342 0.5454566), wk = 0.0031546 k( 285) = ( 0.5000000 0.1987342 0.5194825), wk = 0.0031546 k( 286) = ( 0.5000000 0.1987342 0.4935084), wk = 0.0031546 k( 287) = ( 0.5000000 0.1987342 0.4675343), wk = 0.0031546 k( 288) = ( 0.5000000 0.1987342 0.4415601), wk = 0.0031546 k( 289) = ( 0.5000000 0.1987342 0.4155860), wk = 0.0031546 k( 290) = ( 0.5000000 0.1987342 0.3896119), wk = 0.0031546 k( 291) = ( 0.5000000 0.1987342 0.3636377), wk = 0.0031546 k( 292) = ( 0.5000000 0.1987342 0.3376636), wk = 0.0031546 k( 293) = ( 0.5000000 0.1987342 0.3116895), wk = 0.0031546 k( 294) = ( 0.5000000 0.1987342 0.2857154), wk = 0.0031546 k( 295) = ( 0.5000000 0.1987342 0.2597413), wk = 0.0031546 k( 296) = ( 0.5000000 0.1987342 0.2337671), wk = 0.0031546 k( 297) = ( 0.5000000 0.1987342 0.2077930), wk = 0.0031546 k( 298) = ( 0.5000000 0.1987342 0.1818189), wk = 0.0031546 k( 299) = ( 0.5000000 0.1987342 0.1558448), wk = 0.0031546 k( 300) = ( 0.5000000 0.1987342 0.1298706), wk = 0.0031546 k( 301) = ( 0.5000000 0.1987342 0.1038965), wk = 0.0031546 k( 302) = ( 0.5000000 0.1987342 0.0779224), wk = 0.0031546 k( 303) = ( 0.5000000 0.1987342 0.0519483), wk = 0.0031546 k( 304) = ( 0.5000000 0.1987342 0.0259741), wk = 0.0031546 k( 305) = ( 0.5000000 0.1987342 -0.0000000), wk = 0.0031546 k( 306) = ( 0.0000000 0.0000000 1.3536865), wk = 0.0031546 k( 307) = ( 0.0227273 0.0090334 1.3536865), wk = 0.0031546 k( 308) = ( 0.0454546 0.0180667 1.3536865), wk = 0.0031546 k( 309) = ( 0.0681818 0.0271001 1.3536865), wk = 0.0031546 k( 310) = ( 0.0909091 0.0361335 1.3536865), wk = 0.0031546 k( 311) = ( 0.1136364 0.0451669 1.3536865), wk = 0.0031546 k( 312) = ( 0.1363636 0.0542002 1.3536865), wk = 0.0031546 k( 313) = ( 0.1590909 0.0632336 1.3536865), wk = 0.0031546 k( 314) = ( 0.1818182 0.0722670 1.3536865), wk = 0.0031546 k( 315) = ( 0.2045454 0.0813004 1.3536865), wk = 0.0031546 k( 316) = ( 0.2272727 0.0903337 1.3536865), wk = 0.0031546 k( 317) = ( 0.2500000 0.0993671 1.3536865), wk = 0.0031546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0000000 0.0000000 0.0094340), wk = 0.0031546 k( 3) = ( 0.0000000 0.0000000 0.0188679), wk = 0.0031546 k( 4) = ( 0.0000000 0.0000000 0.0283019), wk = 0.0031546 k( 5) = ( 0.0000000 0.0000000 0.0377359), wk = 0.0031546 k( 6) = ( 0.0000000 0.0000000 0.0471698), wk = 0.0031546 k( 7) = ( 0.0000000 0.0000000 0.0566038), wk = 0.0031546 k( 8) = ( 0.0000000 0.0000000 0.0660377), wk = 0.0031546 k( 9) = ( 0.0000000 0.0000000 0.0754717), wk = 0.0031546 k( 10) = ( 0.0000000 0.0000000 0.0849057), wk = 0.0031546 k( 11) = ( 0.0000000 0.0000000 0.0943396), wk = 0.0031546 k( 12) = ( 0.0000000 0.0000000 0.1037736), wk = 0.0031546 k( 13) = ( 0.0000000 0.0000000 0.1132076), wk = 0.0031546 k( 14) = ( 0.0000000 0.0000000 0.1226415), wk = 0.0031546 k( 15) = ( 0.0000000 0.0000000 0.1320755), wk = 0.0031546 k( 16) = ( 0.0000000 0.0000000 0.1415094), wk = 0.0031546 k( 17) = ( 0.0000000 0.0000000 0.1509434), wk = 0.0031546 k( 18) = ( 0.0000000 0.0000000 0.1603774), wk = 0.0031546 k( 19) = ( 0.0000000 0.0000000 0.1698113), wk = 0.0031546 k( 20) = ( 0.0000000 0.0000000 0.1792453), wk = 0.0031546 k( 21) = ( 0.0000000 0.0000000 0.1886792), wk = 0.0031546 k( 22) = ( 0.0000000 0.0000000 0.1981132), wk = 0.0031546 k( 23) = ( 0.0000000 0.0000000 0.2075472), wk = 0.0031546 k( 24) = ( 0.0000000 0.0000000 0.2169811), wk = 0.0031546 k( 25) = ( 0.0000000 0.0000000 0.2264151), wk = 0.0031546 k( 26) = ( 0.0000000 0.0000000 0.2358491), wk = 0.0031546 k( 27) = ( 0.0000000 0.0000000 0.2452830), wk = 0.0031546 k( 28) = ( 0.0000000 0.0000000 0.2547170), wk = 0.0031546 k( 29) = ( 0.0000000 0.0000000 0.2641509), wk = 0.0031546 k( 30) = ( 0.0000000 0.0000000 0.2735849), wk = 0.0031546 k( 31) = ( 0.0000000 0.0000000 0.2830189), wk = 0.0031546 k( 32) = ( 0.0000000 0.0000000 0.2924528), wk = 0.0031546 k( 33) = ( 0.0000000 0.0000000 0.3018868), wk = 0.0031546 k( 34) = ( 0.0000000 0.0000000 0.3113207), wk = 0.0031546 k( 35) = ( 0.0000000 0.0000000 0.3207547), wk = 0.0031546 k( 36) = ( 0.0000000 0.0000000 0.3301887), wk = 0.0031546 k( 37) = ( 0.0000000 0.0000000 0.3396226), wk = 0.0031546 k( 38) = ( 0.0000000 0.0000000 0.3490566), wk = 0.0031546 k( 39) = ( 0.0000000 0.0000000 0.3584906), wk = 0.0031546 k( 40) = ( 0.0000000 0.0000000 0.3679245), wk = 0.0031546 k( 41) = ( 0.0000000 0.0000000 0.3773585), wk = 0.0031546 k( 42) = ( 0.0000000 0.0000000 0.3867925), wk = 0.0031546 k( 43) = ( 0.0000000 0.0000000 0.3962264), wk = 0.0031546 k( 44) = ( 0.0000000 0.0000000 0.4056604), wk = 0.0031546 k( 45) = ( 0.0000000 0.0000000 0.4150943), wk = 0.0031546 k( 46) = ( 0.0000000 0.0000000 0.4245283), wk = 0.0031546 k( 47) = ( 0.0000000 0.0000000 0.4339623), wk = 0.0031546 k( 48) = ( 0.0000000 0.0000000 0.4433962), wk = 0.0031546 k( 49) = ( 0.0000000 0.0000000 0.4528302), wk = 0.0031546 k( 50) = ( 0.0000000 0.0000000 0.4622641), wk = 0.0031546 k( 51) = ( 0.0000000 0.0000000 0.4716981), wk = 0.0031546 k( 52) = ( 0.0000000 0.0000000 0.4811321), wk = 0.0031546 k( 53) = ( 0.0000000 0.0000000 0.4905660), wk = 0.0031546 k( 54) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 56) = ( -0.0078991 0.0078991 0.5000000), wk = 0.0031546 k( 57) = ( -0.0157981 0.0157981 0.5000000), wk = 0.0031546 k( 58) = ( -0.0236972 0.0236972 0.5000000), wk = 0.0031546 k( 59) = ( -0.0315962 0.0315962 0.5000000), wk = 0.0031546 k( 60) = ( -0.0394953 0.0394953 0.5000000), wk = 0.0031546 k( 61) = ( -0.0394953 0.0394953 0.5000000), wk = 0.0031546 k( 62) = ( -0.0462674 0.0462674 0.4932279), wk = 0.0031546 k( 63) = ( -0.0530395 0.0530395 0.4864557), wk = 0.0031546 k( 64) = ( -0.0598117 0.0598117 0.4796836), wk = 0.0031546 k( 65) = ( -0.0665838 0.0665838 0.4729115), wk = 0.0031546 k( 66) = ( -0.0733559 0.0733559 0.4661394), wk = 0.0031546 k( 67) = ( -0.0801281 0.0801281 0.4593672), wk = 0.0031546 k( 68) = ( -0.0869002 0.0869002 0.4525951), wk = 0.0031546 k( 69) = ( -0.0936723 0.0936723 0.4458230), wk = 0.0031546 k( 70) = ( -0.1004444 0.1004444 0.4390508), wk = 0.0031546 k( 71) = ( -0.1072166 0.1072166 0.4322787), wk = 0.0031546 k( 72) = ( -0.1139887 0.1139887 0.4255066), wk = 0.0031546 k( 73) = ( -0.1207608 0.1207608 0.4187345), wk = 0.0031546 k( 74) = ( -0.1275330 0.1275330 0.4119623), wk = 0.0031546 k( 75) = ( -0.1343051 0.1343051 0.4051902), wk = 0.0031546 k( 76) = ( -0.1410772 0.1410772 0.3984181), wk = 0.0031546 k( 77) = ( -0.1478493 0.1478493 0.3916460), wk = 0.0031546 k( 78) = ( -0.1546215 0.1546215 0.3848738), wk = 0.0031546 k( 79) = ( -0.1613936 0.1613936 0.3781017), wk = 0.0031546 k( 80) = ( -0.1681657 0.1681657 0.3713296), wk = 0.0031546 k( 81) = ( -0.1749379 0.1749379 0.3645574), wk = 0.0031546 k( 82) = ( -0.1817100 0.1817100 0.3577853), wk = 0.0031546 k( 83) = ( -0.1884821 0.1884821 0.3510132), wk = 0.0031546 k( 84) = ( -0.1952542 0.1952542 0.3442410), wk = 0.0031546 k( 85) = ( -0.2020264 0.2020264 0.3374689), wk = 0.0031546 k( 86) = ( -0.2087985 0.2087985 0.3306968), wk = 0.0031546 k( 87) = ( -0.2155706 0.2155706 0.3239247), wk = 0.0031546 k( 88) = ( -0.2223428 0.2223428 0.3171525), wk = 0.0031546 k( 89) = ( -0.2291149 0.2291149 0.3103804), wk = 0.0031546 k( 90) = ( -0.2358870 0.2358870 0.3036083), wk = 0.0031546 k( 91) = ( -0.2426591 0.2426591 0.2968362), wk = 0.0031546 k( 92) = ( -0.2494313 0.2494313 0.2900640), wk = 0.0031546 k( 93) = ( -0.2562034 0.2562034 0.2832919), wk = 0.0031546 k( 94) = ( -0.2629755 0.2629755 0.2765198), wk = 0.0031546 k( 95) = ( -0.2697477 0.2697476 0.2697476), wk = 0.0031546 k( 96) = ( -0.2697477 0.2697476 0.2697476), wk = 0.0031546 k( 97) = ( -0.2630039 0.2630039 0.2630039), wk = 0.0031546 k( 98) = ( -0.2562603 0.2562603 0.2562603), wk = 0.0031546 k( 99) = ( -0.2495166 0.2495166 0.2495166), wk = 0.0031546 k( 100) = ( -0.2427729 0.2427729 0.2427729), wk = 0.0031546 k( 101) = ( -0.2360292 0.2360292 0.2360292), wk = 0.0031546 k( 102) = ( -0.2292855 0.2292855 0.2292855), wk = 0.0031546 k( 103) = ( -0.2225418 0.2225418 0.2225418), wk = 0.0031546 k( 104) = ( -0.2157981 0.2157981 0.2157981), wk = 0.0031546 k( 105) = ( -0.2090544 0.2090544 0.2090544), wk = 0.0031546 k( 106) = ( -0.2023107 0.2023107 0.2023107), wk = 0.0031546 k( 107) = ( -0.1955670 0.1955670 0.1955670), wk = 0.0031546 k( 108) = ( -0.1888234 0.1888234 0.1888233), wk = 0.0031546 k( 109) = ( -0.1820797 0.1820797 0.1820797), wk = 0.0031546 k( 110) = ( -0.1753360 0.1753360 0.1753360), wk = 0.0031546 k( 111) = ( -0.1685923 0.1685923 0.1685923), wk = 0.0031546 k( 112) = ( -0.1618486 0.1618486 0.1618486), wk = 0.0031546 k( 113) = ( -0.1551049 0.1551049 0.1551049), wk = 0.0031546 k( 114) = ( -0.1483612 0.1483612 0.1483612), wk = 0.0031546 k( 115) = ( -0.1416175 0.1416175 0.1416175), wk = 0.0031546 k( 116) = ( -0.1348738 0.1348738 0.1348738), wk = 0.0031546 k( 117) = ( -0.1281301 0.1281301 0.1281301), wk = 0.0031546 k( 118) = ( -0.1213864 0.1213864 0.1213864), wk = 0.0031546 k( 119) = ( -0.1146428 0.1146428 0.1146428), wk = 0.0031546 k( 120) = ( -0.1078991 0.1078991 0.1078991), wk = 0.0031546 k( 121) = ( -0.1011554 0.1011554 0.1011554), wk = 0.0031546 k( 122) = ( -0.0944117 0.0944117 0.0944117), wk = 0.0031546 k( 123) = ( -0.0876680 0.0876680 0.0876680), wk = 0.0031546 k( 124) = ( -0.0809243 0.0809243 0.0809243), wk = 0.0031546 k( 125) = ( -0.0741806 0.0741806 0.0741806), wk = 0.0031546 k( 126) = ( -0.0674369 0.0674369 0.0674369), wk = 0.0031546 k( 127) = ( -0.0606932 0.0606932 0.0606932), wk = 0.0031546 k( 128) = ( -0.0539495 0.0539495 0.0539495), wk = 0.0031546 k( 129) = ( -0.0472058 0.0472058 0.0472058), wk = 0.0031546 k( 130) = ( -0.0404622 0.0404622 0.0404622), wk = 0.0031546 k( 131) = ( -0.0337185 0.0337185 0.0337185), wk = 0.0031546 k( 132) = ( -0.0269748 0.0269748 0.0269748), wk = 0.0031546 k( 133) = ( -0.0202311 0.0202311 0.0202311), wk = 0.0031546 k( 134) = ( -0.0134874 0.0134874 0.0134874), wk = 0.0031546 k( 135) = ( -0.0067437 0.0067437 0.0067437), wk = 0.0031546 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 138) = ( 0.0238095 0.0238095 -0.0238095), wk = 0.0031546 k( 139) = ( 0.0476191 0.0476190 -0.0476191), wk = 0.0031546 k( 140) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0031546 k( 141) = ( 0.0952381 0.0952381 -0.0952381), wk = 0.0031546 k( 142) = ( 0.1190476 0.1190476 -0.1190476), wk = 0.0031546 k( 143) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0031546 k( 144) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0031546 k( 145) = ( 0.1904762 0.1904762 -0.1904762), wk = 0.0031546 k( 146) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0031546 k( 147) = ( 0.2380952 0.2380952 -0.2380952), wk = 0.0031546 k( 148) = ( 0.2619048 0.2619048 -0.2619048), wk = 0.0031546 k( 149) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0031546 k( 150) = ( 0.3095238 0.3095238 -0.3095238), wk = 0.0031546 k( 151) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0031546 k( 152) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0031546 k( 153) = ( 0.3809524 0.3809524 -0.3809524), wk = 0.0031546 k( 154) = ( 0.4047619 0.4047619 -0.4047619), wk = 0.0031546 k( 155) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0031546 k( 156) = ( 0.4523810 0.4523810 -0.4523810), wk = 0.0031546 k( 157) = ( 0.4761905 0.4761905 -0.4761905), wk = 0.0031546 k( 158) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031546 k( 159) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031546 k( 160) = ( 0.4932279 0.5067721 -0.4932279), wk = 0.0031546 k( 161) = ( 0.4864557 0.5135443 -0.4864557), wk = 0.0031546 k( 162) = ( 0.4796836 0.5203164 -0.4796836), wk = 0.0031546 k( 163) = ( 0.4729115 0.5270885 -0.4729115), wk = 0.0031546 k( 164) = ( 0.4661394 0.5338606 -0.4661394), wk = 0.0031546 k( 165) = ( 0.4593672 0.5406328 -0.4593672), wk = 0.0031546 k( 166) = ( 0.4525951 0.5474049 -0.4525951), wk = 0.0031546 k( 167) = ( 0.4458230 0.5541770 -0.4458230), wk = 0.0031546 k( 168) = ( 0.4390508 0.5609491 -0.4390508), wk = 0.0031546 k( 169) = ( 0.4322787 0.5677213 -0.4322787), wk = 0.0031546 k( 170) = ( 0.4255066 0.5744934 -0.4255066), wk = 0.0031546 k( 171) = ( 0.4187345 0.5812655 -0.4187345), wk = 0.0031546 k( 172) = ( 0.4119623 0.5880377 -0.4119623), wk = 0.0031546 k( 173) = ( 0.4051902 0.5948098 -0.4051902), wk = 0.0031546 k( 174) = ( 0.3984181 0.6015819 -0.3984181), wk = 0.0031546 k( 175) = ( 0.3916460 0.6083540 -0.3916460), wk = 0.0031546 k( 176) = ( 0.3848738 0.6151262 -0.3848738), wk = 0.0031546 k( 177) = ( 0.3781017 0.6218983 -0.3781017), wk = 0.0031546 k( 178) = ( 0.3713296 0.6286704 -0.3713296), wk = 0.0031546 k( 179) = ( 0.3645574 0.6354426 -0.3645574), wk = 0.0031546 k( 180) = ( 0.3577853 0.6422147 -0.3577853), wk = 0.0031546 k( 181) = ( 0.3510132 0.6489868 -0.3510132), wk = 0.0031546 k( 182) = ( 0.3442410 0.6557589 -0.3442410), wk = 0.0031546 k( 183) = ( 0.3374689 0.6625311 -0.3374689), wk = 0.0031546 k( 184) = ( 0.3306968 0.6693032 -0.3306968), wk = 0.0031546 k( 185) = ( 0.3239247 0.6760753 -0.3239247), wk = 0.0031546 k( 186) = ( 0.3171525 0.6828475 -0.3171525), wk = 0.0031546 k( 187) = ( 0.3103804 0.6896196 -0.3103804), wk = 0.0031546 k( 188) = ( 0.3036083 0.6963917 -0.3036083), wk = 0.0031546 k( 189) = ( 0.2968362 0.7031638 -0.2968362), wk = 0.0031546 k( 190) = ( 0.2900640 0.7099360 -0.2900640), wk = 0.0031546 k( 191) = ( 0.2832919 0.7167081 -0.2832919), wk = 0.0031546 k( 192) = ( 0.2765198 0.7234802 -0.2765198), wk = 0.0031546 k( 193) = ( 0.2697477 0.7302523 -0.2697476), wk = 0.0031546 k( 194) = ( 0.2697477 0.7302523 -0.2697476), wk = 0.0031546 k( 195) = ( 0.2452251 0.7093203 -0.2452251), wk = 0.0031546 k( 196) = ( 0.2207026 0.6883883 -0.2207026), wk = 0.0031546 k( 197) = ( 0.1961801 0.6674563 -0.1961801), wk = 0.0031546 k( 198) = ( 0.1716576 0.6465242 -0.1716576), wk = 0.0031546 k( 199) = ( 0.1471351 0.6255922 -0.1471351), wk = 0.0031546 k( 200) = ( 0.1226126 0.6046602 -0.1226126), wk = 0.0031546 k( 201) = ( 0.0980900 0.5837281 -0.0980901), wk = 0.0031546 k( 202) = ( 0.0735675 0.5627961 -0.0735675), wk = 0.0031546 k( 203) = ( 0.0490450 0.5418641 -0.0490450), wk = 0.0031546 k( 204) = ( 0.0245225 0.5209320 -0.0245225), wk = 0.0031546 k( 205) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031546 k( 206) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031546 k( 207) = ( 0.0067568 0.4932432 0.0067568), wk = 0.0031546 k( 208) = ( 0.0135135 0.4864865 0.0135135), wk = 0.0031546 k( 209) = ( 0.0202703 0.4797297 0.0202703), wk = 0.0031546 k( 210) = ( 0.0270270 0.4729730 0.0270270), wk = 0.0031546 k( 211) = ( 0.0337838 0.4662162 0.0337838), wk = 0.0031546 k( 212) = ( 0.0405405 0.4594595 0.0405405), wk = 0.0031546 k( 213) = ( 0.0472973 0.4527027 0.0472973), wk = 0.0031546 k( 214) = ( 0.0540540 0.4459459 0.0540541), wk = 0.0031546 k( 215) = ( 0.0608108 0.4391892 0.0608108), wk = 0.0031546 k( 216) = ( 0.0675676 0.4324324 0.0675676), wk = 0.0031546 k( 217) = ( 0.0743243 0.4256757 0.0743243), wk = 0.0031546 k( 218) = ( 0.0810811 0.4189189 0.0810811), wk = 0.0031546 k( 219) = ( 0.0878378 0.4121622 0.0878378), wk = 0.0031546 k( 220) = ( 0.0945946 0.4054054 0.0945946), wk = 0.0031546 k( 221) = ( 0.1013514 0.3986486 0.1013513), wk = 0.0031546 k( 222) = ( 0.1081081 0.3918919 0.1081081), wk = 0.0031546 k( 223) = ( 0.1148649 0.3851351 0.1148649), wk = 0.0031546 k( 224) = ( 0.1216216 0.3783784 0.1216216), wk = 0.0031546 k( 225) = ( 0.1283784 0.3716216 0.1283784), wk = 0.0031546 k( 226) = ( 0.1351351 0.3648649 0.1351351), wk = 0.0031546 k( 227) = ( 0.1418919 0.3581081 0.1418919), wk = 0.0031546 k( 228) = ( 0.1486486 0.3513514 0.1486486), wk = 0.0031546 k( 229) = ( 0.1554054 0.3445946 0.1554054), wk = 0.0031546 k( 230) = ( 0.1621622 0.3378378 0.1621622), wk = 0.0031546 k( 231) = ( 0.1689189 0.3310811 0.1689189), wk = 0.0031546 k( 232) = ( 0.1756757 0.3243243 0.1756757), wk = 0.0031546 k( 233) = ( 0.1824324 0.3175676 0.1824324), wk = 0.0031546 k( 234) = ( 0.1891892 0.3108108 0.1891892), wk = 0.0031546 k( 235) = ( 0.1959460 0.3040541 0.1959460), wk = 0.0031546 k( 236) = ( 0.2027027 0.2972973 0.2027027), wk = 0.0031546 k( 237) = ( 0.2094595 0.2905405 0.2094595), wk = 0.0031546 k( 238) = ( 0.2162162 0.2837838 0.2162162), wk = 0.0031546 k( 239) = ( 0.2229730 0.2770270 0.2229730), wk = 0.0031546 k( 240) = ( 0.2297297 0.2702703 0.2297297), wk = 0.0031546 k( 241) = ( 0.2364865 0.2635135 0.2364865), wk = 0.0031546 k( 242) = ( 0.2432432 0.2567568 0.2432432), wk = 0.0031546 k( 243) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031546 k( 244) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031546 k( 245) = ( 0.2708333 0.2708333 0.2258754), wk = 0.0031546 k( 246) = ( 0.2916667 0.2916667 0.2017508), wk = 0.0031546 k( 247) = ( 0.3125000 0.3125000 0.1776262), wk = 0.0031546 k( 248) = ( 0.3333333 0.3333333 0.1535016), wk = 0.0031546 k( 249) = ( 0.3541667 0.3541667 0.1293770), wk = 0.0031546 k( 250) = ( 0.3750000 0.3750000 0.1052523), wk = 0.0031546 k( 251) = ( 0.3958333 0.3958333 0.0811277), wk = 0.0031546 k( 252) = ( 0.4166667 0.4166667 0.0570031), wk = 0.0031546 k( 253) = ( 0.4375000 0.4375000 0.0328785), wk = 0.0031546 k( 254) = ( 0.4583333 0.4583333 0.0087539), wk = 0.0031546 k( 255) = ( 0.4791667 0.4791667 -0.0153707), wk = 0.0031546 k( 256) = ( 0.5000000 0.5000000 -0.0394953), wk = 0.0031546 k( 257) = ( 0.5000000 0.5000000 -0.0394953), wk = 0.0031546 k( 258) = ( 0.5000000 0.5000000 -0.0490891), wk = 0.0031546 k( 259) = ( 0.5000000 0.5000000 -0.0586830), wk = 0.0031546 k( 260) = ( 0.5000000 0.5000000 -0.0682768), wk = 0.0031546 k( 261) = ( 0.5000000 0.5000000 -0.0778707), wk = 0.0031546 k( 262) = ( 0.5000000 0.5000000 -0.0874645), wk = 0.0031546 k( 263) = ( 0.5000000 0.5000000 -0.0970584), wk = 0.0031546 k( 264) = ( 0.5000000 0.5000000 -0.1066522), wk = 0.0031546 k( 265) = ( 0.5000000 0.5000000 -0.1162461), wk = 0.0031546 k( 266) = ( 0.5000000 0.5000000 -0.1258399), wk = 0.0031546 k( 267) = ( 0.5000000 0.5000000 -0.1354338), wk = 0.0031546 k( 268) = ( 0.5000000 0.5000000 -0.1450276), wk = 0.0031546 k( 269) = ( 0.5000000 0.5000000 -0.1546215), wk = 0.0031546 k( 270) = ( 0.5000000 0.5000000 -0.1642153), wk = 0.0031546 k( 271) = ( 0.5000000 0.5000000 -0.1738092), wk = 0.0031546 k( 272) = ( 0.5000000 0.5000000 -0.1834030), wk = 0.0031546 k( 273) = ( 0.5000000 0.5000000 -0.1929969), wk = 0.0031546 k( 274) = ( 0.5000000 0.5000000 -0.2025907), wk = 0.0031546 k( 275) = ( 0.5000000 0.5000000 -0.2121846), wk = 0.0031546 k( 276) = ( 0.5000000 0.5000000 -0.2217784), wk = 0.0031546 k( 277) = ( 0.5000000 0.5000000 -0.2313722), wk = 0.0031546 k( 278) = ( 0.5000000 0.5000000 -0.2409661), wk = 0.0031546 k( 279) = ( 0.5000000 0.5000000 -0.2505599), wk = 0.0031546 k( 280) = ( 0.5000000 0.5000000 -0.2601538), wk = 0.0031546 k( 281) = ( 0.5000000 0.5000000 -0.2697476), wk = 0.0031546 k( 282) = ( 0.5000000 0.5000000 -0.2793415), wk = 0.0031546 k( 283) = ( 0.5000000 0.5000000 -0.2889353), wk = 0.0031546 k( 284) = ( 0.5000000 0.5000000 -0.2985292), wk = 0.0031546 k( 285) = ( 0.5000000 0.5000000 -0.3081230), wk = 0.0031546 k( 286) = ( 0.5000000 0.5000000 -0.3177169), wk = 0.0031546 k( 287) = ( 0.5000000 0.5000000 -0.3273107), wk = 0.0031546 k( 288) = ( 0.5000000 0.5000000 -0.3369046), wk = 0.0031546 k( 289) = ( 0.5000000 0.5000000 -0.3464984), wk = 0.0031546 k( 290) = ( 0.5000000 0.5000000 -0.3560923), wk = 0.0031546 k( 291) = ( 0.5000000 0.5000000 -0.3656861), wk = 0.0031546 k( 292) = ( 0.5000000 0.5000000 -0.3752800), wk = 0.0031546 k( 293) = ( 0.5000000 0.5000000 -0.3848738), wk = 0.0031546 k( 294) = ( 0.5000000 0.5000000 -0.3944677), wk = 0.0031546 k( 295) = ( 0.5000000 0.5000000 -0.4040615), wk = 0.0031546 k( 296) = ( 0.5000000 0.5000000 -0.4136554), wk = 0.0031546 k( 297) = ( 0.5000000 0.5000000 -0.4232492), wk = 0.0031546 k( 298) = ( 0.5000000 0.5000000 -0.4328431), wk = 0.0031546 k( 299) = ( 0.5000000 0.5000000 -0.4424369), wk = 0.0031546 k( 300) = ( 0.5000000 0.5000000 -0.4520308), wk = 0.0031546 k( 301) = ( 0.5000000 0.5000000 -0.4616246), wk = 0.0031546 k( 302) = ( 0.5000000 0.5000000 -0.4712185), wk = 0.0031546 k( 303) = ( 0.5000000 0.5000000 -0.4808123), wk = 0.0031546 k( 304) = ( 0.5000000 0.5000000 -0.4904061), wk = 0.0031546 k( 305) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0031546 k( 306) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031546 k( 307) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0031546 k( 308) = ( 0.0454546 0.0454545 0.4545455), wk = 0.0031546 k( 309) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0031546 k( 310) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0031546 k( 311) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0031546 k( 312) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0031546 k( 313) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0031546 k( 314) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0031546 k( 315) = ( 0.2045454 0.2045454 0.2954545), wk = 0.0031546 k( 316) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0031546 k( 317) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031546 Dense grid: 255275 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 29697 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 214, 40) NL pseudopotentials 0.17 Mb ( 107, 104) Each V/rho on FFT grid 0.95 Mb ( 62500) Each G-vector array 0.05 Mb ( 7091) G-vector shells 0.02 Mb ( 3204) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 214, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 104, 2, 40) The potential is recalculated from file : ./Ba2Cd.save/charge-density.dat Starting wfc are 38 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 4.2 secs Computing kpt #: 3 total cpu time spent up to now is 4.8 secs Computing kpt #: 4 total cpu time spent up to now is 5.4 secs Computing kpt #: 5 total cpu time spent up to now is 6.1 secs Computing kpt #: 6 total cpu time spent up to now is 6.7 secs Computing kpt #: 7 total cpu time spent up to now is 7.3 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.5 secs Computing kpt #: 10 total cpu time spent up to now is 9.1 secs Computing kpt #: 11 total cpu time spent up to now is 9.7 secs Computing kpt #: 12 total cpu time spent up to now is 10.6 secs Computing kpt #: 13 total cpu time spent up to now is 11.6 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 13.0 secs Computing kpt #: 16 total cpu time spent up to now is 13.7 secs Computing kpt #: 17 total cpu time spent up to now is 14.3 secs Computing kpt #: 18 total cpu time spent up to now is 14.9 secs Computing kpt #: 19 total cpu time spent up to now is 15.5 secs Computing kpt #: 20 total cpu time spent up to now is 16.1 secs Computing kpt #: 21 total cpu time spent up to now is 16.7 secs Computing kpt #: 22 total cpu time spent up to now is 17.3 secs Computing kpt #: 23 total cpu time spent up to now is 17.9 secs Computing kpt #: 24 total cpu time spent up to now is 18.5 secs Computing kpt #: 25 total cpu time spent up to now is 19.1 secs Computing kpt #: 26 total cpu time spent up to now is 19.7 secs Computing kpt #: 27 total cpu time spent up to now is 20.3 secs Computing kpt #: 28 total cpu time spent up to now is 20.9 secs Computing kpt #: 29 total cpu time spent up to now is 21.5 secs Computing kpt #: 30 total cpu time spent up to now is 22.1 secs Computing kpt #: 31 total cpu time spent up to now is 22.7 secs Computing kpt #: 32 total cpu time spent up to now is 23.3 secs Computing kpt #: 33 total cpu time spent up to now is 23.9 secs Computing kpt #: 34 total cpu time spent up to now is 24.5 secs Computing kpt #: 35 total cpu time spent up to now is 25.1 secs Computing kpt #: 36 total cpu time spent up to now is 25.7 secs Computing kpt #: 37 total cpu time spent up to now is 26.3 secs Computing kpt #: 38 total cpu time spent up to now is 26.9 secs Computing kpt #: 39 total cpu time spent up to now is 27.5 secs Computing kpt #: 40 total cpu time spent up to now is 28.1 secs Computing kpt #: 41 total cpu time spent up to now is 28.7 secs Computing kpt #: 42 total cpu time spent up to now is 29.3 secs Computing kpt #: 43 total cpu time spent up to now is 29.9 secs Computing kpt #: 44 total cpu time spent up to now is 30.5 secs Computing kpt #: 45 total cpu time spent up to now is 31.1 secs Computing kpt #: 46 total cpu time spent up to now is 31.7 secs Computing kpt #: 47 total cpu time spent up to now is 32.2 secs Computing kpt #: 48 total cpu time spent up to now is 32.8 secs Computing kpt #: 49 total cpu time spent up to now is 33.4 secs Computing kpt #: 50 total cpu time spent up to now is 34.0 secs Computing kpt #: 51 total cpu time spent up to now is 34.5 secs Computing kpt #: 52 total cpu time spent up to now is 35.1 secs Computing kpt #: 53 total cpu time spent up to now is 35.7 secs Computing kpt #: 54 total cpu time spent up to now is 36.2 secs Computing kpt #: 55 total cpu time spent up to now is 36.8 secs Computing kpt #: 56 total cpu time spent up to now is 37.3 secs Computing kpt #: 57 total cpu time spent up to now is 37.9 secs Computing kpt #: 58 total cpu time spent up to now is 38.5 secs Computing kpt #: 59 total cpu time spent up to now is 39.0 secs Computing kpt #: 60 total cpu time spent up to now is 39.6 secs Computing kpt #: 61 total cpu time spent up to now is 40.2 secs Computing kpt #: 62 total cpu time spent up to now is 40.7 secs Computing kpt #: 63 total cpu time spent up to now is 41.3 secs Computing kpt #: 64 total cpu time spent up to now is 41.9 secs Computing kpt #: 65 total cpu time spent up to now is 42.4 secs Computing kpt #: 66 total cpu time spent up to now is 43.0 secs Computing kpt #: 67 total cpu time spent up to now is 43.6 secs Computing kpt #: 68 total cpu time spent up to now is 44.2 secs Computing kpt #: 69 total cpu time spent up to now is 44.7 secs Computing kpt #: 70 total cpu time spent up to now is 45.3 secs Computing kpt #: 71 total cpu time spent up to now is 45.9 secs Computing kpt #: 72 total cpu time spent up to now is 46.5 secs Computing kpt #: 73 total cpu time spent up to now is 47.1 secs Computing kpt #: 74 total cpu time spent up to now is 47.6 secs Computing kpt #: 75 total cpu time spent up to now is 48.2 secs Computing kpt #: 76 total cpu time spent up to now is 48.8 secs Computing kpt #: 77 total cpu time spent up to now is 49.4 secs Computing kpt #: 78 total cpu time spent up to now is 50.0 secs Computing kpt #: 79 total cpu time spent up to now is 50.6 secs Computing kpt #: 80 total cpu time spent up to now is 51.2 secs Computing kpt #: 81 total cpu time spent up to now is 51.8 secs Computing kpt #: 82 total cpu time spent up to now is 52.4 secs Computing kpt #: 83 total cpu time spent up to now is 53.0 secs Computing kpt #: 84 total cpu time spent up to now is 53.7 secs Computing kpt #: 85 total cpu time spent up to now is 54.4 secs Computing kpt #: 86 total cpu time spent up to now is 55.1 secs Computing kpt #: 87 total cpu time spent up to now is 55.7 secs Computing kpt #: 88 total cpu time spent up to now is 56.4 secs Computing kpt #: 89 total cpu time spent up to now is 57.0 secs Computing kpt #: 90 total cpu time spent up to now is 57.6 secs Computing kpt #: 91 total cpu time spent up to now is 58.3 secs Computing kpt #: 92 total cpu time spent up to now is 59.0 secs Computing kpt #: 93 total cpu time spent up to now is 59.8 secs Computing kpt #: 94 total cpu time spent up to now is 60.5 secs Computing kpt #: 95 total cpu time spent up to now is 61.2 secs Computing kpt #: 96 total cpu time spent up to now is 61.9 secs Computing kpt #: 97 total cpu time spent up to now is 62.6 secs Computing kpt #: 98 total cpu time spent up to now is 63.4 secs Computing kpt #: 99 total cpu time spent up to now is 64.1 secs Computing kpt #: 100 total cpu time spent up to now is 64.9 secs Computing kpt #: 101 total cpu time spent up to now is 65.6 secs Computing kpt #: 102 total cpu time spent up to now is 66.3 secs Computing kpt #: 103 total cpu time spent up to now is 67.1 secs Computing kpt #: 104 total cpu time spent up to now is 67.8 secs Computing kpt #: 105 total cpu time spent up to now is 68.5 secs Computing kpt #: 106 total cpu time spent up to now is 69.2 secs Computing kpt #: 107 total cpu time spent up to now is 69.9 secs Computing kpt #: 108 total cpu time spent up to now is 70.6 secs Computing kpt #: 109 total cpu time spent up to now is 71.2 secs Computing kpt #: 110 total cpu time spent up to now is 71.9 secs Computing kpt #: 111 total cpu time spent up to now is 72.5 secs Computing kpt #: 112 total cpu time spent up to now is 73.1 secs Computing kpt #: 113 total cpu time spent up to now is 73.8 secs Computing kpt #: 114 total cpu time spent up to now is 74.4 secs Computing kpt #: 115 total cpu time spent up to now is 75.1 secs Computing kpt #: 116 total cpu time spent up to now is 75.7 secs Computing kpt #: 117 total cpu time spent up to now is 76.3 secs Computing kpt #: 118 total cpu time spent up to now is 77.0 secs Computing kpt #: 119 total cpu time spent up to now is 77.6 secs Computing kpt #: 120 total cpu time spent up to now is 78.2 secs Computing kpt #: 121 total cpu time spent up to now is 78.8 secs Computing kpt #: 122 total cpu time spent up to now is 79.3 secs Computing kpt #: 123 total cpu time spent up to now is 79.9 secs Computing kpt #: 124 total cpu time spent up to now is 80.5 secs Computing kpt #: 125 total cpu time spent up to now is 81.1 secs Computing kpt #: 126 total cpu time spent up to now is 81.7 secs Computing kpt #: 127 total cpu time spent up to now is 82.3 secs Computing kpt #: 128 total cpu time spent up to now is 82.9 secs Computing kpt #: 129 total cpu time spent up to now is 83.5 secs Computing kpt #: 130 total cpu time spent up to now is 84.1 secs Computing kpt #: 131 total cpu time spent up to now is 84.7 secs Computing kpt #: 132 total cpu time spent up to now is 85.3 secs Computing kpt #: 133 total cpu time spent up to now is 85.9 secs Computing kpt #: 134 total cpu time spent up to now is 86.6 secs Computing kpt #: 135 total cpu time spent up to now is 87.2 secs Computing kpt #: 136 total cpu time spent up to now is 87.8 secs Computing kpt #: 137 total cpu time spent up to now is 88.4 secs Computing kpt #: 138 total cpu time spent up to now is 89.0 secs Computing kpt #: 139 total cpu time spent up to now is 89.6 secs Computing kpt #: 140 total cpu time spent up to now is 90.2 secs Computing kpt #: 141 total cpu time spent up to now is 90.8 secs Computing kpt #: 142 total cpu time spent up to now is 91.4 secs Computing kpt #: 143 total cpu time spent up to now is 92.0 secs Computing kpt #: 144 total cpu time spent up to now is 92.6 secs Computing kpt #: 145 total cpu time spent up to now is 93.2 secs Computing kpt #: 146 total cpu time spent up to now is 93.8 secs Computing kpt #: 147 total cpu time spent up to now is 94.5 secs Computing kpt #: 148 total cpu time spent up to now is 95.1 secs Computing kpt #: 149 total cpu time spent up to now is 95.7 secs Computing kpt #: 150 total cpu time spent up to now is 96.3 secs Computing kpt #: 151 total cpu time spent up to now is 96.9 secs Computing kpt #: 152 total cpu time spent up to now is 97.5 secs Computing kpt #: 153 total cpu time spent up to now is 98.1 secs Computing kpt #: 154 total cpu time spent up to now is 98.7 secs Computing kpt #: 155 total cpu time spent up to now is 99.3 secs Computing kpt #: 156 total cpu time spent up to now is 99.9 secs Computing kpt #: 157 total cpu time spent up to now is 100.6 secs Computing kpt #: 158 total cpu time spent up to now is 101.3 secs Computing kpt #: 159 total cpu time spent up to now is 102.0 secs Computing kpt #: 160 total cpu time spent up to now is 102.7 secs Computing kpt #: 161 total cpu time spent up to now is 103.4 secs Computing kpt #: 162 total cpu time spent up to now is 104.1 secs Computing kpt #: 163 total cpu time spent up to now is 104.8 secs Computing kpt #: 164 total cpu time spent up to now is 105.5 secs Computing kpt #: 165 total cpu time spent up to now is 106.2 secs Computing kpt #: 166 total cpu time spent up to now is 106.9 secs Computing kpt #: 167 total cpu time spent up to now is 107.5 secs Computing kpt #: 168 total cpu time spent up to now is 108.3 secs Computing kpt #: 169 total cpu time spent up to now is 109.0 secs Computing kpt #: 170 total cpu time spent up to now is 109.7 secs Computing kpt #: 171 total cpu time spent up to now is 110.5 secs Computing kpt #: 172 total cpu time spent up to now is 111.2 secs Computing kpt #: 173 total cpu time spent up to now is 111.9 secs Computing kpt #: 174 total cpu time spent up to now is 112.5 secs Computing kpt #: 175 total cpu time spent up to now is 113.1 secs Computing kpt #: 176 total cpu time spent up to now is 113.8 secs Computing kpt #: 177 total cpu time spent up to now is 114.4 secs Computing kpt #: 178 total cpu time spent up to now is 115.1 secs Computing kpt #: 179 total cpu time spent up to now is 115.8 secs Computing kpt #: 180 total cpu time spent up to now is 116.5 secs Computing kpt #: 181 total cpu time spent up to now is 117.2 secs Computing kpt #: 182 total cpu time spent up to now is 117.8 secs Computing kpt #: 183 total cpu time spent up to now is 118.4 secs Computing kpt #: 184 total cpu time spent up to now is 119.0 secs Computing kpt #: 185 total cpu time spent up to now is 119.7 secs Computing kpt #: 186 total cpu time spent up to now is 120.4 secs Computing kpt #: 187 total cpu time spent up to now is 121.1 secs Computing kpt #: 188 total cpu time spent up to now is 121.8 secs Computing kpt #: 189 total cpu time spent up to now is 122.6 secs Computing kpt #: 190 total cpu time spent up to now is 123.3 secs Computing kpt #: 191 total cpu time spent up to now is 124.1 secs Computing kpt #: 192 total cpu time spent up to now is 124.8 secs Computing kpt #: 193 total cpu time spent up to now is 125.5 secs Computing kpt #: 194 total cpu time spent up to now is 126.2 secs Computing kpt #: 195 total cpu time spent up to now is 127.0 secs Computing kpt #: 196 total cpu time spent up to now is 127.7 secs Computing kpt #: 197 total cpu time spent up to now is 128.5 secs Computing kpt #: 198 total cpu time spent up to now is 129.2 secs Computing kpt #: 199 total cpu time spent up to now is 130.0 secs Computing kpt #: 200 total cpu time spent up to now is 130.8 secs Computing kpt #: 201 total cpu time spent up to now is 131.5 secs Computing kpt #: 202 total cpu time spent up to now is 132.2 secs Computing kpt #: 203 total cpu time spent up to now is 133.0 secs Computing kpt #: 204 total cpu time spent up to now is 133.7 secs Computing kpt #: 205 total cpu time spent up to now is 134.3 secs Computing kpt #: 206 total cpu time spent up to now is 135.0 secs Computing kpt #: 207 total cpu time spent up to now is 135.7 secs Computing kpt #: 208 total cpu time spent up to now is 136.4 secs Computing kpt #: 209 total cpu time spent up to now is 137.1 secs Computing kpt #: 210 total cpu time spent up to now is 137.9 secs Computing kpt #: 211 total cpu time spent up to now is 138.6 secs Computing kpt #: 212 total cpu time spent up to now is 139.3 secs Computing kpt #: 213 total cpu time spent up to now is 140.1 secs Computing kpt #: 214 total cpu time spent up to now is 140.8 secs Computing kpt #: 215 total cpu time spent up to now is 141.5 secs Computing kpt #: 216 total cpu time spent up to now is 142.2 secs Computing kpt #: 217 total cpu time spent up to now is 142.9 secs Computing kpt #: 218 total cpu time spent up to now is 143.5 secs Computing kpt #: 219 total cpu time spent up to now is 144.1 secs Computing kpt #: 220 total cpu time spent up to now is 144.7 secs Computing kpt #: 221 total cpu time spent up to now is 145.3 secs Computing kpt #: 222 total cpu time spent up to now is 145.9 secs Computing kpt #: 223 total cpu time spent up to now is 146.5 secs Computing kpt #: 224 total cpu time spent up to now is 147.1 secs Computing kpt #: 225 total cpu time spent up to now is 147.7 secs Computing kpt #: 226 total cpu time spent up to now is 148.3 secs Computing kpt #: 227 total cpu time spent up to now is 148.9 secs Computing kpt #: 228 total cpu time spent up to now is 149.5 secs Computing kpt #: 229 total cpu time spent up to now is 150.1 secs Computing kpt #: 230 total cpu time spent up to now is 150.7 secs Computing kpt #: 231 total cpu time spent up to now is 151.3 secs Computing kpt #: 232 total cpu time spent up to now is 152.0 secs Computing kpt #: 233 total cpu time spent up to now is 152.6 secs Computing kpt #: 234 total cpu time spent up to now is 153.2 secs Computing kpt #: 235 total cpu time spent up to now is 153.8 secs Computing kpt #: 236 total cpu time spent up to now is 154.4 secs Computing kpt #: 237 total cpu time spent up to now is 155.0 secs Computing kpt #: 238 total cpu time spent up to now is 155.6 secs Computing kpt #: 239 total cpu time spent up to now is 156.2 secs Computing kpt #: 240 total cpu time spent up to now is 156.8 secs Computing kpt #: 241 total cpu time spent up to now is 157.4 secs Computing kpt #: 242 total cpu time spent up to now is 158.0 secs Computing kpt #: 243 total cpu time spent up to now is 158.6 secs Computing kpt #: 244 total cpu time spent up to now is 159.2 secs Computing kpt #: 245 total cpu time spent up to now is 159.8 secs Computing kpt #: 246 total cpu time spent up to now is 160.4 secs Computing kpt #: 247 total cpu time spent up to now is 161.0 secs Computing kpt #: 248 total cpu time spent up to now is 161.6 secs Computing kpt #: 249 total cpu time spent up to now is 162.2 secs Computing kpt #: 250 total cpu time spent up to now is 162.8 secs Computing kpt #: 251 total cpu time spent up to now is 163.4 secs Computing kpt #: 252 total cpu time spent up to now is 164.0 secs Computing kpt #: 253 total cpu time spent up to now is 164.5 secs Computing kpt #: 254 total cpu time spent up to now is 165.1 secs Computing kpt #: 255 total cpu time spent up to now is 165.7 secs Computing kpt #: 256 total cpu time spent up to now is 166.2 secs Computing kpt #: 257 total cpu time spent up to now is 166.8 secs Computing kpt #: 258 total cpu time spent up to now is 167.4 secs Computing kpt #: 259 total cpu time spent up to now is 168.0 secs Computing kpt #: 260 total cpu time spent up to now is 168.5 secs Computing kpt #: 261 total cpu time spent up to now is 169.1 secs Computing kpt #: 262 total cpu time spent up to now is 169.7 secs Computing kpt #: 263 total cpu time spent up to now is 170.3 secs Computing kpt #: 264 total cpu time spent up to now is 171.1 secs Computing kpt #: 265 total cpu time spent up to now is 171.7 secs Computing kpt #: 266 total cpu time spent up to now is 172.3 secs Computing kpt #: 267 total cpu time spent up to now is 172.9 secs Computing kpt #: 268 total cpu time spent up to now is 173.5 secs Computing kpt #: 269 total cpu time spent up to now is 174.1 secs Computing kpt #: 270 total cpu time spent up to now is 174.7 secs Computing kpt #: 271 total cpu time spent up to now is 175.3 secs Computing kpt #: 272 total cpu time spent up to now is 175.9 secs Computing kpt #: 273 total cpu time spent up to now is 176.5 secs Computing kpt #: 274 total cpu time spent up to now is 177.2 secs Computing kpt #: 275 total cpu time spent up to now is 177.8 secs Computing kpt #: 276 total cpu time spent up to now is 178.4 secs Computing kpt #: 277 total cpu time spent up to now is 179.1 secs Computing kpt #: 278 total cpu time spent up to now is 179.7 secs Computing kpt #: 279 total cpu time spent up to now is 180.3 secs Computing kpt #: 280 total cpu time spent up to now is 180.9 secs Computing kpt #: 281 total cpu time spent up to now is 181.5 secs Computing kpt #: 282 total cpu time spent up to now is 182.2 secs Computing kpt #: 283 total cpu time spent up to now is 182.9 secs Computing kpt #: 284 total cpu time spent up to now is 183.5 secs Computing kpt #: 285 total cpu time spent up to now is 184.1 secs Computing kpt #: 286 total cpu time spent up to now is 184.7 secs Computing kpt #: 287 total cpu time spent up to now is 185.4 secs Computing kpt #: 288 total cpu time spent up to now is 186.1 secs Computing kpt #: 289 total cpu time spent up to now is 186.8 secs Computing kpt #: 290 total cpu time spent up to now is 187.5 secs Computing kpt #: 291 total cpu time spent up to now is 188.2 secs Computing kpt #: 292 total cpu time spent up to now is 188.9 secs Computing kpt #: 293 total cpu time spent up to now is 189.6 secs Computing kpt #: 294 total cpu time spent up to now is 190.4 secs Computing kpt #: 295 total cpu time spent up to now is 191.1 secs Computing kpt #: 296 total cpu time spent up to now is 191.9 secs Computing kpt #: 297 total cpu time spent up to now is 192.6 secs Computing kpt #: 298 total cpu time spent up to now is 193.4 secs Computing kpt #: 299 total cpu time spent up to now is 194.1 secs Computing kpt #: 300 total cpu time spent up to now is 194.8 secs Computing kpt #: 301 total cpu time spent up to now is 195.5 secs Computing kpt #: 302 total cpu time spent up to now is 196.2 secs Computing kpt #: 303 total cpu time spent up to now is 196.8 secs Computing kpt #: 304 total cpu time spent up to now is 197.4 secs Computing kpt #: 305 total cpu time spent up to now is 198.0 secs Computing kpt #: 306 total cpu time spent up to now is 198.6 secs Computing kpt #: 307 total cpu time spent up to now is 199.1 secs Computing kpt #: 308 total cpu time spent up to now is 199.7 secs Computing kpt #: 309 total cpu time spent up to now is 200.3 secs Computing kpt #: 310 total cpu time spent up to now is 200.9 secs Computing kpt #: 311 total cpu time spent up to now is 201.5 secs Computing kpt #: 312 total cpu time spent up to now is 202.1 secs Computing kpt #: 313 total cpu time spent up to now is 202.7 secs Computing kpt #: 314 total cpu time spent up to now is 203.3 secs Computing kpt #: 315 total cpu time spent up to now is 203.9 secs Computing kpt #: 316 total cpu time spent up to now is 204.4 secs Computing kpt #: 317 total cpu time spent up to now is 205.0 secs ethr = 3.13E-08, avg # of iterations = 19.6 total cpu time spent up to now is 205.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3669 PWs) bands (ev): -21.5329 -21.5329 -21.4896 -21.4896 -8.1635 -8.1635 -7.9978 -7.9978 -6.2876 -6.2876 -5.9344 -5.9344 -5.9318 -5.9318 -5.9076 -5.9076 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0718 -1.0718 2.5550 2.5550 5.7775 5.7775 6.7520 6.7520 7.7249 7.7249 7.9367 7.9367 8.3850 8.3850 9.0250 9.0250 k = 0.0000 0.0000 0.0255 ( 3677 PWs) bands (ev): -21.5328 -21.5328 -21.4896 -21.4896 -8.1635 -8.1635 -7.9980 -7.9980 -6.2877 -6.2877 -5.9348 -5.9348 -5.9322 -5.9322 -5.9077 -5.9077 -1.7980 -1.7980 -1.7698 -1.7698 -1.1230 -1.1230 -1.0896 -1.0896 -1.0718 -1.0718 2.5568 2.5568 5.7801 5.7801 6.7502 6.7502 7.7263 7.7263 7.9360 7.9360 8.3851 8.3851 9.0270 9.0270 k = 0.0000 0.0000 0.0511 ( 3677 PWs) bands (ev): -21.5327 -21.5327 -21.4895 -21.4895 -8.1637 -8.1637 -7.9985 -7.9985 -6.2877 -6.2877 -5.9359 -5.9359 -5.9335 -5.9335 -5.9079 -5.9079 -1.7978 -1.7978 -1.7699 -1.7699 -1.1228 -1.1228 -1.0896 -1.0896 -1.0720 -1.0720 2.5623 2.5623 5.7877 5.7877 6.7448 6.7448 7.7307 7.7307 7.9337 7.9337 8.3855 8.3855 9.0326 9.0326 k = 0.0000 0.0000 0.0766 ( 3669 PWs) bands (ev): -21.5324 -21.5324 -21.4893 -21.4893 -8.1640 -8.1640 -7.9995 -7.9995 -6.2878 -6.2878 -5.9378 -5.9378 -5.9356 -5.9356 -5.9084 -5.9084 -1.7976 -1.7976 -1.7700 -1.7700 -1.1225 -1.1225 -1.0896 -1.0896 -1.0723 -1.0723 2.5715 2.5715 5.8003 5.8003 6.7361 6.7361 7.7378 7.7378 7.9298 7.9298 8.3864 8.3864 9.0411 9.0411 k = 0.0000 0.0000 0.1022 ( 3669 PWs) bands (ev): -21.5321 -21.5321 -21.4891 -21.4891 -8.1644 -8.1644 -8.0008 -8.0008 -6.2879 -6.2879 -5.9404 -5.9404 -5.9386 -5.9386 -5.9090 -5.9090 -1.7972 -1.7972 -1.7701 -1.7701 -1.1220 -1.1220 -1.0895 -1.0895 -1.0727 -1.0727 2.5842 2.5842 5.8180 5.8180 6.7242 6.7242 7.7478 7.7478 7.9243 7.9243 8.3880 8.3880 9.0513 9.0513 k = 0.0000 0.0000 0.1277 ( 3669 PWs) bands (ev): -21.5317 -21.5317 -21.4888 -21.4888 -8.1649 -8.1649 -8.0025 -8.0025 -6.2880 -6.2880 -5.9438 -5.9438 -5.9423 -5.9423 -5.9098 -5.9098 -1.7968 -1.7968 -1.7703 -1.7703 -1.1214 -1.1214 -1.0894 -1.0894 -1.0732 -1.0732 2.6005 2.6005 5.8405 5.8405 6.7095 6.7095 7.7606 7.7606 7.9169 7.9169 8.3905 8.3905 9.0624 9.0624 k = 0.0000 0.0000 0.1532 ( 3671 PWs) bands (ev): -21.5312 -21.5312 -21.4884 -21.4884 -8.1656 -8.1656 -8.0046 -8.0046 -6.2882 -6.2882 -5.9479 -5.9479 -5.9467 -5.9467 -5.9109 -5.9109 -1.7963 -1.7963 -1.7705 -1.7705 -1.1206 -1.1206 -1.0894 -1.0894 -1.0738 -1.0738 2.6203 2.6203 5.8679 5.8679 6.6925 6.6925 7.7760 7.7760 7.9077 7.9077 8.3941 8.3941 9.0735 9.0735 k = 0.0000 0.0000 0.1788 ( 3677 PWs) bands (ev): -21.5305 -21.5305 -21.4879 -21.4879 -8.1663 -8.1663 -8.0070 -8.0070 -6.2884 -6.2884 -5.9529 -5.9529 -5.9516 -5.9516 -5.9122 -5.9122 -1.7957 -1.7957 -1.7707 -1.7707 -1.1197 -1.1197 -1.0893 -1.0893 -1.0745 -1.0745 2.6434 2.6434 5.8999 5.8999 6.6737 6.6737 7.7940 7.7940 7.8964 7.8964 8.3989 8.3989 9.0844 9.0844 k = 0.0000 0.0000 0.2043 ( 3667 PWs) bands (ev): -21.5298 -21.5298 -21.4874 -21.4874 -8.1672 -8.1672 -8.0097 -8.0097 -6.2886 -6.2886 -5.9589 -5.9589 -5.9567 -5.9567 -5.9137 -5.9137 -1.7950 -1.7950 -1.7709 -1.7709 -1.1187 -1.1187 -1.0892 -1.0892 -1.0752 -1.0752 2.6698 2.6698 5.9364 5.9364 6.6536 6.6536 7.8145 7.8145 7.8828 7.8828 8.4051 8.4051 9.0954 9.0954 k = 0.0000 0.0000 0.2299 ( 3669 PWs) bands (ev): -21.5290 -21.5290 -21.4868 -21.4868 -8.1682 -8.1682 -8.0128 -8.0128 -6.2888 -6.2888 -5.9658 -5.9658 -5.9624 -5.9624 -5.9155 -5.9155 -1.7943 -1.7943 -1.7711 -1.7711 -1.1175 -1.1175 -1.0892 -1.0892 -1.0759 -1.0759 2.6993 2.6993 5.9773 5.9773 6.6327 6.6327 7.8372 7.8372 7.8671 7.8671 8.4126 8.4126 9.1068 9.1068 k = 0.0000 0.0000 0.2554 ( 3665 PWs) bands (ev): -21.5282 -21.5282 -21.4862 -21.4862 -8.1693 -8.1693 -8.0161 -8.0161 -6.2891 -6.2891 -5.9733 -5.9733 -5.9685 -5.9685 -5.9176 -5.9176 -1.7935 -1.7935 -1.7713 -1.7713 -1.1162 -1.1162 -1.0892 -1.0892 -1.0767 -1.0767 2.7319 2.7319 6.0224 6.0224 6.6116 6.6116 7.8480 7.8480 7.8629 7.8629 8.4213 8.4213 9.1189 9.1189 k = 0.0000 0.0000 0.2810 ( 3673 PWs) bands (ev): -21.5272 -21.5272 -21.4855 -21.4855 -8.1705 -8.1705 -8.0198 -8.0198 -6.2893 -6.2893 -5.9814 -5.9814 -5.9751 -5.9751 -5.9198 -5.9198 -1.7927 -1.7927 -1.7714 -1.7714 -1.1148 -1.1148 -1.0892 -1.0892 -1.0774 -1.0774 2.7672 2.7672 6.0713 6.0713 6.5907 6.5907 7.8275 7.8275 7.8896 7.8896 8.4309 8.4309 9.1321 9.1321 k = 0.0000 0.0000 0.3065 ( 3673 PWs) bands (ev): -21.5262 -21.5262 -21.4847 -21.4847 -8.1719 -8.1719 -8.0238 -8.0238 -6.2896 -6.2896 -5.9902 -5.9902 -5.9821 -5.9821 -5.9223 -5.9223 -1.7919 -1.7919 -1.7715 -1.7715 -1.1132 -1.1132 -1.0894 -1.0894 -1.0781 -1.0781 2.8052 2.8052 6.1237 6.1237 6.5706 6.5706 7.8041 7.8041 7.9184 7.9184 8.4410 8.4410 9.1462 9.1462 k = 0.0000 0.0000 0.3320 ( 3673 PWs) bands (ev): -21.5251 -21.5251 -21.4839 -21.4839 -8.1733 -8.1733 -8.0280 -8.0280 -6.2898 -6.2898 -5.9995 -5.9995 -5.9895 -5.9895 -5.9249 -5.9249 -1.7911 -1.7911 -1.7715 -1.7715 -1.1115 -1.1115 -1.0896 -1.0896 -1.0786 -1.0786 2.8456 2.8456 6.1793 6.1793 6.5518 6.5518 7.7781 7.7781 7.9488 7.9488 8.4511 8.4511 9.1604 9.1604 k = 0.0000 0.0000 0.3576 ( 3677 PWs) bands (ev): -21.5239 -21.5239 -21.4830 -21.4830 -8.1749 -8.1749 -8.0325 -8.0325 -6.2901 -6.2901 -6.0092 -6.0092 -5.9973 -5.9973 -5.9278 -5.9278 -1.7903 -1.7903 -1.7714 -1.7714 -1.1096 -1.1096 -1.0900 -1.0900 -1.0791 -1.0791 2.8883 2.8883 6.2376 6.2376 6.5349 6.5349 7.7496 7.7496 7.9804 7.9804 8.4603 8.4603 9.1717 9.1717 k = 0.0000 0.0000 0.3831 ( 3683 PWs) bands (ev): -21.5227 -21.5227 -21.4821 -21.4821 -8.1766 -8.1766 -8.0372 -8.0372 -6.2904 -6.2904 -6.0194 -6.0194 -6.0055 -6.0055 -5.9308 -5.9308 -1.7895 -1.7895 -1.7713 -1.7713 -1.1077 -1.1077 -1.0906 -1.0906 -1.0793 -1.0793 2.9330 2.9330 6.2979 6.2979 6.5206 6.5206 7.7188 7.7188 8.0129 8.0129 8.4674 8.4674 9.1721 9.1721 k = 0.0000 0.0000 0.4087 ( 3683 PWs) bands (ev): -21.5214 -21.5214 -21.4812 -21.4812 -8.1784 -8.1784 -8.0422 -8.0422 -6.2906 -6.2906 -6.0299 -6.0299 -6.0141 -6.0141 -5.9339 -5.9339 -1.7888 -1.7888 -1.7710 -1.7710 -1.1056 -1.1056 -1.0913 -1.0913 -1.0794 -1.0794 2.9795 2.9795 6.3586 6.3586 6.5103 6.5103 7.6857 7.6857 8.0459 8.0459 8.4706 8.4706 9.1517 9.1517 k = 0.0000 0.0000 0.4342 ( 3673 PWs) bands (ev): -21.5200 -21.5200 -21.4801 -21.4801 -8.1803 -8.1803 -8.0473 -8.0473 -6.2909 -6.2909 -6.0408 -6.0408 -6.0229 -6.0229 -5.9372 -5.9372 -1.7880 -1.7880 -1.7707 -1.7707 -1.1033 -1.1033 -1.0921 -1.0921 -1.0794 -1.0794 3.0275 3.0275 6.4157 6.4157 6.5077 6.5077 7.6505 7.6505 8.0789 8.0789 8.4676 8.4676 9.1142 9.1142 k = 0.0000 0.0000 0.4597 ( 3685 PWs) bands (ev): -21.5186 -21.5186 -21.4791 -21.4791 -8.1823 -8.1823 -8.0526 -8.0526 -6.2912 -6.2912 -6.0520 -6.0520 -6.0320 -6.0320 -5.9406 -5.9406 -1.7873 -1.7873 -1.7702 -1.7702 -1.1010 -1.1010 -1.0930 -1.0930 -1.0792 -1.0792 3.0769 3.0769 6.4541 6.4541 6.5277 6.5277 7.6135 7.6135 8.1113 8.1113 8.4553 8.4553 9.0715 9.0715 k = 0.0000 0.0000 0.4853 ( 3693 PWs) bands (ev): -21.5172 -21.5172 -21.4780 -21.4780 -8.1844 -8.1844 -8.0580 -8.0580 -6.2914 -6.2914 -6.0633 -6.0633 -6.0413 -6.0413 -5.9441 -5.9441 -1.7867 -1.7867 -1.7696 -1.7696 -1.0986 -1.0986 -1.0939 -1.0939 -1.0789 -1.0789 3.1272 3.1272 6.4654 6.4654 6.5782 6.5782 7.5749 7.5749 8.1426 8.1426 8.4304 8.4304 9.0330 9.0330 k = 0.0000 0.0000 0.5108 ( 3701 PWs) bands (ev): -21.5157 -21.5157 -21.4769 -21.4769 -8.1867 -8.1867 -8.0636 -8.0636 -6.2917 -6.2917 -6.0748 -6.0748 -6.0508 -6.0508 -5.9477 -5.9477 -1.7860 -1.7860 -1.7690 -1.7690 -1.0966 -1.0966 -1.0944 -1.0944 -1.0784 -1.0784 3.1783 3.1783 6.4694 6.4694 6.6387 6.6387 7.5349 7.5349 8.1718 8.1718 8.3907 8.3907 9.0044 9.0044 k = 0.0000 0.0000 0.5364 ( 3709 PWs) bands (ev): -21.5142 -21.5142 -21.4758 -21.4758 -8.1890 -8.1890 -8.0692 -8.0692 -6.2919 -6.2919 -6.0865 -6.0865 -6.0605 -6.0605 -5.9514 -5.9514 -1.7853 -1.7853 -1.7682 -1.7682 -1.0966 -1.0966 -1.0928 -1.0928 -1.0780 -1.0780 3.2299 3.2299 6.4745 6.4745 6.7002 6.7002 7.4937 7.4937 8.1971 8.1971 8.3370 8.3370 8.9880 8.9880 k = 0.0000 0.0000 0.5619 ( 3709 PWs) bands (ev): -21.5126 -21.5126 -21.4747 -21.4747 -8.1913 -8.1913 -8.0750 -8.0750 -6.2922 -6.2922 -6.0981 -6.0981 -6.0703 -6.0703 -5.9551 -5.9551 -1.7847 -1.7847 -1.7674 -1.7674 -1.0975 -1.0975 -1.0901 -1.0901 -1.0774 -1.0774 3.2816 3.2816 6.4826 6.4826 6.7597 6.7597 7.4517 7.4517 8.2102 8.2102 8.2791 8.2791 8.9835 8.9835 k = 0.0000 0.0000 0.5874 ( 3705 PWs) bands (ev): -21.5111 -21.5111 -21.4735 -21.4735 -8.1938 -8.1938 -8.0808 -8.0808 -6.2924 -6.2924 -6.1099 -6.1099 -6.0802 -6.0802 -5.9588 -5.9588 -1.7840 -1.7840 -1.7665 -1.7665 -1.0985 -1.0985 -1.0873 -1.0873 -1.0768 -1.0768 3.3333 3.3333 6.4943 6.4943 6.8154 6.8154 7.4091 7.4091 8.1674 8.1674 8.2631 8.2631 8.9885 8.9885 k = 0.0000 0.0000 0.6130 ( 3705 PWs) bands (ev): -21.5095 -21.5095 -21.4723 -21.4723 -8.1963 -8.1963 -8.0866 -8.0866 -6.2927 -6.2927 -6.1215 -6.1215 -6.0901 -6.0901 -5.9625 -5.9625 -1.7833 -1.7833 -1.7656 -1.7656 -1.0995 -1.0995 -1.0844 -1.0844 -1.0761 -1.0761 3.3847 3.3847 6.5100 6.5100 6.8660 6.8660 7.3661 7.3661 8.0856 8.0856 8.2749 8.2749 9.0006 9.0006 k = 0.0000 0.0000 0.6385 ( 3703 PWs) bands (ev): -21.5078 -21.5078 -21.4711 -21.4711 -8.1989 -8.1989 -8.0925 -8.0925 -6.2929 -6.2929 -6.1331 -6.1331 -6.1001 -6.1001 -5.9663 -5.9663 -1.7825 -1.7825 -1.7647 -1.7647 -1.1005 -1.1005 -1.0813 -1.0813 -1.0754 -1.0754 3.4355 3.4355 6.5299 6.5299 6.9097 6.9097 7.3231 7.3231 7.9950 7.9950 8.2869 8.2869 9.0176 9.0176 k = 0.0000 0.0000 0.6641 ( 3713 PWs) bands (ev): -21.5062 -21.5062 -21.4699 -21.4699 -8.2016 -8.2016 -8.0983 -8.0983 -6.2932 -6.2932 -6.1446 -6.1446 -6.1100 -6.1100 -5.9700 -5.9700 -1.7817 -1.7817 -1.7637 -1.7637 -1.1015 -1.1015 -1.0782 -1.0782 -1.0746 -1.0746 3.4855 3.4855 6.5539 6.5539 6.9454 6.9454 7.2804 7.2804 7.9012 7.9012 8.2954 8.2954 9.0376 9.0376 k = 0.0000 0.0000 0.6896 ( 3713 PWs) bands (ev): -21.5046 -21.5046 -21.4687 -21.4687 -8.2042 -8.2042 -8.1042 -8.1042 -6.2935 -6.2935 -6.1559 -6.1559 -6.1199 -6.1199 -5.9737 -5.9737 -1.7808 -1.7808 -1.7627 -1.7627 -1.1024 -1.1024 -1.0750 -1.0750 -1.0738 -1.0738 3.5345 3.5345 6.5819 6.5819 6.9719 6.9719 7.2382 7.2382 7.8066 7.8066 8.2998 8.2998 9.0593 9.0593 k = 0.0000 0.0000 0.7152 ( 3713 PWs) bands (ev): -21.5030 -21.5030 -21.4675 -21.4675 -8.2070 -8.2070 -8.1099 -8.1099 -6.2938 -6.2938 -6.1670 -6.1670 -6.1297 -6.1297 -5.9773 -5.9773 -1.7798 -1.7798 -1.7617 -1.7617 -1.1033 -1.1033 -1.0730 -1.0730 -1.0718 -1.0718 3.5823 3.5823 6.6137 6.6137 6.9881 6.9881 7.1971 7.1971 7.7127 7.7127 8.3001 8.3001 9.0818 9.0818 k = 0.0000 0.0000 0.7407 ( 3719 PWs) bands (ev): -21.5014 -21.5014 -21.4663 -21.4663 -8.2097 -8.2097 -8.1156 -8.1156 -6.2941 -6.2941 -6.1779 -6.1779 -6.1394 -6.1394 -5.9809 -5.9809 -1.7788 -1.7788 -1.7608 -1.7608 -1.1041 -1.1041 -1.0722 -1.0722 -1.0685 -1.0685 3.6287 3.6287 6.6488 6.6488 6.9936 6.9936 7.1574 7.1574 7.6209 7.6209 8.2966 8.2966 9.1043 9.1043 k = 0.0000 0.0000 0.7662 ( 3707 PWs) bands (ev): -21.4998 -21.4998 -21.4651 -21.4651 -8.2124 -8.2124 -8.1213 -8.1213 -6.2945 -6.2945 -6.1885 -6.1885 -6.1488 -6.1488 -5.9844 -5.9844 -1.7777 -1.7777 -1.7598 -1.7598 -1.1048 -1.1048 -1.0713 -1.0713 -1.0653 -1.0653 3.6736 3.6736 6.6864 6.6864 6.9883 6.9883 7.1196 7.1196 7.5327 7.5327 8.2895 8.2895 9.1261 9.1261 k = 0.0000 0.0000 0.7918 ( 3703 PWs) bands (ev): -21.4982 -21.4982 -21.4639 -21.4639 -8.2152 -8.2152 -8.1268 -8.1268 -6.2949 -6.2949 -6.1988 -6.1988 -6.1581 -6.1581 -5.9878 -5.9878 -1.7765 -1.7765 -1.7589 -1.7589 -1.1055 -1.1055 -1.0704 -1.0704 -1.0620 -1.0620 3.7168 3.7168 6.7251 6.7251 6.9730 6.9730 7.0837 7.0837 7.4497 7.4497 8.2795 8.2795 9.1463 9.1463 k = 0.0000 0.0000 0.8173 ( 3715 PWs) bands (ev): -21.4967 -21.4967 -21.4628 -21.4628 -8.2179 -8.2179 -8.1322 -8.1322 -6.2953 -6.2953 -6.2087 -6.2087 -6.1672 -6.1672 -5.9912 -5.9912 -1.7753 -1.7753 -1.7579 -1.7579 -1.1061 -1.1061 -1.0695 -1.0695 -1.0587 -1.0587 3.7583 3.7583 6.7625 6.7625 6.9493 6.9493 7.0492 7.0492 7.3746 7.3746 8.2670 8.2670 9.1642 9.1642 k = 0.0000 0.0000 0.8429 ( 3717 PWs) bands (ev): -21.4952 -21.4952 -21.4617 -21.4617 -8.2206 -8.2206 -8.1374 -8.1374 -6.2958 -6.2958 -6.2183 -6.2183 -6.1760 -6.1760 -5.9944 -5.9944 -1.7741 -1.7741 -1.7570 -1.7570 -1.1067 -1.1067 -1.0686 -1.0686 -1.0555 -1.0555 3.7981 3.7981 6.7944 6.7944 6.9198 6.9198 7.0153 7.0153 7.3112 7.3112 8.2525 8.2525 9.1788 9.1788 k = 0.0000 0.0000 0.8684 ( 3713 PWs) bands (ev): -21.4937 -21.4937 -21.4606 -21.4606 -8.2233 -8.2233 -8.1425 -8.1425 -6.2964 -6.2964 -6.2275 -6.2275 -6.1844 -6.1844 -5.9975 -5.9975 -1.7728 -1.7728 -1.7561 -1.7561 -1.1073 -1.1073 -1.0676 -1.0676 -1.0522 -1.0522 3.8360 3.8360 6.8137 6.8137 6.8873 6.8873 6.9811 6.9811 7.2660 7.2660 8.2366 8.2366 9.1893 9.1893 k = 0.0000 0.0000 0.8939 ( 3713 PWs) bands (ev): -21.4923 -21.4923 -21.4595 -21.4595 -8.2259 -8.2259 -8.1474 -8.1474 -6.2971 -6.2971 -6.2363 -6.2363 -6.1926 -6.1926 -6.0006 -6.0006 -1.7714 -1.7714 -1.7553 -1.7553 -1.1077 -1.1077 -1.0667 -1.0667 -1.0491 -1.0491 3.8720 3.8720 6.8117 6.8117 6.8548 6.8548 6.9461 6.9461 7.2467 7.2467 8.2195 8.2195 9.1950 9.1950 k = 0.0000 0.0000 0.9195 ( 3717 PWs) bands (ev): -21.4909 -21.4909 -21.4585 -21.4585 -8.2285 -8.2285 -8.1521 -8.1521 -6.2979 -6.2979 -6.2446 -6.2446 -6.2003 -6.2003 -6.0035 -6.0035 -1.7701 -1.7701 -1.7544 -1.7544 -1.1082 -1.1082 -1.0658 -1.0658 -1.0460 -1.0460 3.9062 3.9062 6.7864 6.7864 6.8226 6.8226 6.9098 6.9098 7.2567 7.2567 8.2018 8.2018 9.1954 9.1954 k = 0.0000 0.0000 0.9450 ( 3721 PWs) bands (ev): -21.4896 -21.4896 -21.4575 -21.4575 -8.2310 -8.2310 -8.1567 -8.1567 -6.2989 -6.2989 -6.2525 -6.2525 -6.2077 -6.2077 -6.0062 -6.0062 -1.7687 -1.7687 -1.7536 -1.7536 -1.1086 -1.1086 -1.0648 -1.0648 -1.0429 -1.0429 3.9385 3.9385 6.7478 6.7478 6.7858 6.7858 6.8727 6.8727 7.2911 7.2911 8.1838 8.1838 9.1903 9.1903 k = 0.0000 0.0000 0.9706 ( 3717 PWs) bands (ev): -21.4883 -21.4883 -21.4565 -21.4565 -8.2334 -8.2334 -8.1610 -8.1610 -6.2999 -6.2999 -6.2598 -6.2598 -6.2146 -6.2146 -6.0088 -6.0088 -1.7674 -1.7674 -1.7528 -1.7528 -1.1089 -1.1089 -1.0639 -1.0639 -1.0400 -1.0400 3.9690 3.9690 6.7028 6.7028 6.7449 6.7449 6.8364 6.8364 7.3420 7.3420 8.1658 8.1658 9.1796 9.1796 k = 0.0000 0.0000 0.9961 ( 3715 PWs) bands (ev): -21.4871 -21.4871 -21.4556 -21.4556 -8.2357 -8.2357 -8.1651 -8.1651 -6.3012 -6.3012 -6.2666 -6.2666 -6.2211 -6.2211 -6.0113 -6.0113 -1.7661 -1.7661 -1.7520 -1.7520 -1.1092 -1.1092 -1.0630 -1.0630 -1.0372 -1.0372 3.9976 3.9976 6.6541 6.6541 6.7027 6.7027 6.8019 6.8019 7.4033 7.4033 8.1481 8.1481 9.1636 9.1636 k = 0.0000 0.0000 1.0217 ( 3713 PWs) bands (ev): -21.4859 -21.4859 -21.4547 -21.4547 -8.2379 -8.2379 -8.1689 -8.1689 -6.3027 -6.3027 -6.2727 -6.2727 -6.2270 -6.2270 -6.0136 -6.0136 -1.7649 -1.7649 -1.7512 -1.7512 -1.1095 -1.1095 -1.0621 -1.0621 -1.0345 -1.0345 4.0244 4.0244 6.6039 6.6039 6.6612 6.6612 6.7697 6.7697 7.4709 7.4709 8.1308 8.1308 9.1428 9.1428 k = 0.0000 0.0000 1.0472 ( 3705 PWs) bands (ev): -21.4849 -21.4849 -21.4539 -21.4539 -8.2400 -8.2400 -8.1725 -8.1725 -6.3044 -6.3044 -6.2783 -6.2783 -6.2325 -6.2325 -6.0158 -6.0158 -1.7637 -1.7637 -1.7504 -1.7504 -1.1097 -1.1097 -1.0613 -1.0613 -1.0319 -1.0319 4.0493 4.0493 6.5542 6.5542 6.6209 6.6209 6.7399 6.7399 7.5423 7.5423 8.1142 8.1142 9.1180 9.1180 k = 0.0000 0.0000 1.0727 ( 3715 PWs) bands (ev): -21.4839 -21.4839 -21.4532 -21.4532 -8.2420 -8.2420 -8.1759 -8.1759 -6.3064 -6.3064 -6.2832 -6.2832 -6.2374 -6.2374 -6.0178 -6.0178 -1.7626 -1.7626 -1.7496 -1.7496 -1.1099 -1.1099 -1.0604 -1.0604 -1.0295 -1.0295 4.0724 4.0724 6.5061 6.5061 6.5823 6.5823 6.7126 6.7126 7.6158 7.6158 8.0984 8.0984 9.0899 9.0899 k = 0.0000 0.0000 1.0983 ( 3716 PWs) bands (ev): -21.4829 -21.4829 -21.4525 -21.4525 -8.2438 -8.2438 -8.1789 -8.1789 -6.3087 -6.3087 -6.2874 -6.2874 -6.2418 -6.2418 -6.0197 -6.0197 -1.7616 -1.7616 -1.7489 -1.7489 -1.1101 -1.1101 -1.0597 -1.0597 -1.0272 -1.0272 4.0937 4.0937 6.4608 6.4608 6.5458 6.5458 6.6877 6.6877 7.6900 7.6900 8.0836 8.0836 9.0596 9.0596 k = 0.0000 0.0000 1.1238 ( 3718 PWs) bands (ev): -21.4821 -21.4821 -21.4518 -21.4518 -8.2455 -8.2455 -8.1818 -8.1818 -6.3111 -6.3111 -6.2910 -6.2910 -6.2457 -6.2457 -6.0213 -6.0213 -1.7607 -1.7607 -1.7481 -1.7481 -1.1103 -1.1103 -1.0589 -1.0589 -1.0251 -1.0251 4.1130 4.1130 6.4187 6.4187 6.5117 6.5117 6.6652 6.6652 7.7637 7.7637 8.0700 8.0700 9.0281 9.0281 k = 0.0000 0.0000 1.1494 ( 3726 PWs) bands (ev): -21.4813 -21.4813 -21.4512 -21.4512 -8.2470 -8.2470 -8.1843 -8.1843 -6.3136 -6.3136 -6.2940 -6.2940 -6.2491 -6.2491 -6.0229 -6.0229 -1.7599 -1.7599 -1.7474 -1.7474 -1.1104 -1.1104 -1.0583 -1.0583 -1.0232 -1.0232 4.1305 4.1305 6.3803 6.3803 6.4803 6.4803 6.6451 6.6451 7.8357 7.8357 8.0575 8.0575 8.9962 8.9962 k = 0.0000 0.0000 1.1749 ( 3718 PWs) bands (ev): -21.4806 -21.4806 -21.4507 -21.4507 -8.2484 -8.2484 -8.1865 -8.1865 -6.3160 -6.3160 -6.2966 -6.2966 -6.2520 -6.2520 -6.0242 -6.0242 -1.7592 -1.7592 -1.7467 -1.7467 -1.1105 -1.1105 -1.0576 -1.0576 -1.0215 -1.0215 4.1460 4.1460 6.3460 6.3460 6.4520 6.4520 6.6274 6.6274 7.9047 7.9047 8.0465 8.0465 8.9647 8.9647 k = 0.0000 0.0000 1.2004 ( 3722 PWs) bands (ev): -21.4800 -21.4800 -21.4503 -21.4503 -8.2496 -8.2496 -8.1885 -8.1885 -6.3184 -6.3184 -6.2987 -6.2987 -6.2544 -6.2544 -6.0254 -6.0254 -1.7586 -1.7586 -1.7461 -1.7461 -1.1106 -1.1106 -1.0571 -1.0571 -1.0201 -1.0201 4.1595 4.1595 6.3159 6.3159 6.4270 6.4270 6.6121 6.6121 7.9693 7.9693 8.0371 8.0371 8.9346 8.9346 k = 0.0000 0.0000 1.2260 ( 3726 PWs) bands (ev): -21.4795 -21.4795 -21.4499 -21.4499 -8.2506 -8.2506 -8.1901 -8.1901 -6.3205 -6.3205 -6.3005 -6.3005 -6.2564 -6.2564 -6.0264 -6.0264 -1.7581 -1.7581 -1.7456 -1.7456 -1.1107 -1.1107 -1.0566 -1.0566 -1.0188 -1.0188 4.1711 4.1711 6.2902 6.2902 6.4056 6.4056 6.5991 6.5991 8.0207 8.0207 8.0368 8.0368 8.9066 8.9066 k = 0.0000 0.0000 1.2515 ( 3720 PWs) bands (ev): -21.4791 -21.4791 -21.4496 -21.4496 -8.2515 -8.2515 -8.1915 -8.1915 -6.3223 -6.3223 -6.3020 -6.3020 -6.2579 -6.2579 -6.0272 -6.0272 -1.7577 -1.7577 -1.7451 -1.7451 -1.1108 -1.1108 -1.0562 -1.0562 -1.0177 -1.0177 4.1806 4.1806 6.2690 6.2690 6.3878 6.3878 6.5884 6.5884 8.0197 8.0197 8.0832 8.0832 8.8815 8.8815 k = 0.0000 0.0000 1.2771 ( 3732 PWs) bands (ev): -21.4788 -21.4788 -21.4493 -21.4493 -8.2521 -8.2521 -8.1926 -8.1926 -6.3237 -6.3237 -6.3031 -6.3031 -6.2591 -6.2591 -6.0278 -6.0278 -1.7574 -1.7574 -1.7448 -1.7448 -1.1108 -1.1108 -1.0559 -1.0559 -1.0169 -1.0169 4.1881 4.1881 6.2524 6.2524 6.3738 6.3738 6.5801 6.5801 8.0147 8.0147 8.1263 8.1263 8.8603 8.8603 k = 0.0000 0.0000 1.3026 ( 3728 PWs) bands (ev): -21.4785 -21.4785 -21.4492 -21.4492 -8.2526 -8.2526 -8.1933 -8.1933 -6.3247 -6.3247 -6.3039 -6.3039 -6.2599 -6.2599 -6.0283 -6.0283 -1.7572 -1.7572 -1.7445 -1.7445 -1.1109 -1.1109 -1.0557 -1.0557 -1.0163 -1.0163 4.1934 4.1934 6.2405 6.2405 6.3638 6.3638 6.5742 6.5742 8.0110 8.0110 8.1591 8.1591 8.8440 8.8440 k = 0.0000 0.0000 1.3281 ( 3726 PWs) bands (ev): -21.4784 -21.4784 -21.4490 -21.4490 -8.2529 -8.2529 -8.1938 -8.1938 -6.3254 -6.3254 -6.3044 -6.3044 -6.2604 -6.2604 -6.0285 -6.0285 -1.7571 -1.7571 -1.7443 -1.7443 -1.1109 -1.1109 -1.0556 -1.0556 -1.0159 -1.0159 4.1966 4.1966 6.2334 6.2334 6.3577 6.3577 6.5706 6.5706 8.0087 8.0087 8.1796 8.1796 8.8337 8.8337 k = 0.0000 0.0000 1.3537 ( 3728 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3256 -6.3256 -6.3046 -6.3046 -6.2606 -6.2606 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1977 4.1977 6.2310 6.2310 6.3557 6.3557 6.5695 6.5695 8.0079 8.0079 8.1866 8.1866 8.8301 8.8301 k = 0.0000 0.0000 1.3537 ( 3728 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3256 -6.3256 -6.3046 -6.3046 -6.2606 -6.2606 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1977 4.1977 6.2310 6.2310 6.3557 6.3557 6.5695 6.5695 8.0079 8.0079 8.1866 8.1866 8.8301 8.8301 k =-0.0079 0.0199 1.3537 ( 3720 PWs) bands (ev): -21.4784 -21.4784 -21.4490 -21.4490 -8.2529 -8.2529 -8.1939 -8.1939 -6.3255 -6.3255 -6.3044 -6.3044 -6.2604 -6.2604 -6.0287 -6.0287 -1.7571 -1.7571 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0159 -1.0159 4.1974 4.1974 6.2319 6.2319 6.3567 6.3567 6.5681 6.5681 8.0066 8.0066 8.1908 8.1908 8.8294 8.8294 k =-0.0158 0.0397 1.3537 ( 3716 PWs) bands (ev): -21.4784 -21.4784 -21.4491 -21.4491 -8.2526 -8.2526 -8.1936 -8.1936 -6.3252 -6.3252 -6.3038 -6.3038 -6.2599 -6.2599 -6.0288 -6.0288 -1.7571 -1.7571 -1.7444 -1.7444 -1.1108 -1.1108 -1.0556 -1.0556 -1.0161 -1.0161 4.1964 4.1964 6.2348 6.2348 6.3598 6.3598 6.5641 6.5641 8.0027 8.0027 8.2031 8.2031 8.8271 8.8271 k =-0.0237 0.0596 1.3537 ( 3716 PWs) bands (ev): -21.4786 -21.4786 -21.4493 -21.4493 -8.2521 -8.2521 -8.1933 -8.1933 -6.3247 -6.3247 -6.3028 -6.3028 -6.2591 -6.2591 -6.0289 -6.0289 -1.7573 -1.7573 -1.7446 -1.7446 -1.1108 -1.1108 -1.0558 -1.0558 -1.0166 -1.0166 4.1948 4.1948 6.2397 6.2397 6.3648 6.3648 6.5579 6.5579 7.9964 7.9964 8.2233 8.2233 8.8233 8.8233 k =-0.0316 0.0795 1.3537 ( 3716 PWs) bands (ev): -21.4787 -21.4787 -21.4495 -21.4495 -8.2514 -8.2514 -8.1927 -8.1927 -6.3240 -6.3240 -6.3014 -6.3014 -6.2579 -6.2579 -6.0292 -6.0292 -1.7575 -1.7575 -1.7448 -1.7448 -1.1107 -1.1107 -1.0560 -1.0560 -1.0171 -1.0171 4.1924 4.1924 6.2464 6.2464 6.3718 6.3718 6.5498 6.5498 7.9877 7.9877 8.2509 8.2509 8.8179 8.8179 k =-0.0395 0.0994 1.3537 ( 3718 PWs) bands (ev): -21.4790 -21.4790 -21.4498 -21.4498 -8.2505 -8.2505 -8.1920 -8.1920 -6.3231 -6.3231 -6.2997 -6.2997 -6.2565 -6.2565 -6.0295 -6.0295 -1.7577 -1.7577 -1.7451 -1.7451 -1.1106 -1.1106 -1.0563 -1.0563 -1.0178 -1.0178 4.1893 4.1893 6.2551 6.2551 6.3805 6.3805 6.5406 6.5406 7.9769 7.9769 8.2851 8.2851 8.8111 8.8111 k =-0.0395 0.0994 1.3537 ( 3718 PWs) bands (ev): -21.4790 -21.4790 -21.4498 -21.4498 -8.2505 -8.2505 -8.1920 -8.1920 -6.3231 -6.3231 -6.2997 -6.2997 -6.2565 -6.2565 -6.0295 -6.0295 -1.7577 -1.7577 -1.7451 -1.7451 -1.1106 -1.1106 -1.0563 -1.0563 -1.0178 -1.0178 4.1893 4.1893 6.2551 6.2551 6.3805 6.3805 6.5406 6.5406 7.9769 7.9769 8.2851 8.2851 8.8111 8.8111 k =-0.0463 0.1164 1.3354 ( 3705 PWs) bands (ev): -21.4792 -21.4792 -21.4501 -21.4501 -8.2495 -8.2495 -8.1912 -8.1912 -6.3221 -6.3221 -6.2979 -6.2979 -6.2548 -6.2548 -6.0298 -6.0298 -1.7580 -1.7580 -1.7454 -1.7454 -1.1105 -1.1105 -1.0566 -1.0566 -1.0186 -1.0186 4.1854 4.1854 6.2651 6.2651 6.3902 6.3902 6.5328 6.5328 7.9664 7.9664 8.3152 8.3152 8.8063 8.8063 k =-0.0530 0.1334 1.3170 ( 3707 PWs) bands (ev): -21.4795 -21.4795 -21.4505 -21.4505 -8.2483 -8.2483 -8.1902 -8.1902 -6.3208 -6.3208 -6.2959 -6.2959 -6.2525 -6.2525 -6.0300 -6.0300 -1.7584 -1.7584 -1.7458 -1.7458 -1.1104 -1.1104 -1.0570 -1.0570 -1.0196 -1.0196 4.1798 4.1798 6.2789 6.2789 6.4029 6.4029 6.5259 6.5259 7.9552 7.9552 8.3408 8.3408 8.8053 8.8053 k =-0.0598 0.1505 1.2987 ( 3705 PWs) bands (ev): -21.4800 -21.4800 -21.4510 -21.4510 -8.2469 -8.2469 -8.1889 -8.1889 -6.3192 -6.3192 -6.2936 -6.2936 -6.2495 -6.2495 -6.0301 -6.0301 -1.7588 -1.7588 -1.7463 -1.7463 -1.1102 -1.1102 -1.0575 -1.0575 -1.0208 -1.0208 4.1726 4.1726 6.2960 6.2960 6.4182 6.4182 6.5204 6.5204 7.9434 7.9434 8.3610 8.3610 8.8085 8.8085 k =-0.0666 0.1675 1.2803 ( 3706 PWs) bands (ev): -21.4805 -21.4805 -21.4516 -21.4516 -8.2453 -8.2453 -8.1874 -8.1874 -6.3174 -6.3174 -6.2913 -6.2913 -6.2457 -6.2457 -6.0300 -6.0300 -1.7594 -1.7594 -1.7469 -1.7469 -1.1101 -1.1101 -1.0582 -1.0582 -1.0222 -1.0222 4.1640 4.1640 6.3161 6.3161 6.4353 6.4353 6.5171 6.5171 7.9309 7.9309 8.3753 8.3753 8.8159 8.8159 k =-0.0734 0.1846 1.2620 ( 3704 PWs) bands (ev): -21.4810 -21.4810 -21.4522 -21.4522 -8.2435 -8.2435 -8.1857 -8.1857 -6.3156 -6.3156 -6.2889 -6.2889 -6.2411 -6.2411 -6.0299 -6.0299 -1.7601 -1.7601 -1.7475 -1.7475 -1.1099 -1.1099 -1.0589 -1.0589 -1.0238 -1.0238 4.1539 4.1539 6.3385 6.3385 6.4523 6.4523 6.5181 6.5181 7.9179 7.9179 8.3838 8.3838 8.8271 8.8271 k =-0.0801 0.2016 1.2437 ( 3714 PWs) bands (ev): -21.4817 -21.4817 -21.4529 -21.4529 -8.2415 -8.2415 -8.1838 -8.1838 -6.3138 -6.3138 -6.2865 -6.2865 -6.2355 -6.2355 -6.0295 -6.0295 -1.7609 -1.7609 -1.7482 -1.7482 -1.1097 -1.1097 -1.0598 -1.0598 -1.0254 -1.0254 4.1426 4.1426 6.3618 6.3618 6.4669 6.4669 6.5269 6.5269 7.9044 7.9044 8.3871 8.3871 8.8409 8.8409 k =-0.0869 0.2186 1.2253 ( 3712 PWs) bands (ev): -21.4823 -21.4823 -21.4536 -21.4536 -8.2394 -8.2394 -8.1817 -8.1817 -6.3122 -6.3122 -6.2840 -6.2840 -6.2290 -6.2290 -6.0289 -6.0289 -1.7618 -1.7618 -1.7489 -1.7489 -1.1094 -1.1094 -1.0608 -1.0608 -1.0271 -1.0271 4.1301 4.1301 6.3829 6.3829 6.4795 6.4795 6.5455 6.5455 7.8905 7.8905 8.3865 8.3865 8.8555 8.8555 k =-0.0937 0.2357 1.2070 ( 3716 PWs) bands (ev): -21.4831 -21.4831 -21.4544 -21.4544 -8.2371 -8.2371 -8.1795 -8.1795 -6.3107 -6.3107 -6.2813 -6.2813 -6.2216 -6.2216 -6.0281 -6.0281 -1.7628 -1.7628 -1.7496 -1.7496 -1.1092 -1.1092 -1.0621 -1.0621 -1.0289 -1.0289 4.1166 4.1166 6.3970 6.3970 6.4963 6.4963 6.5717 6.5717 7.8764 7.8764 8.3832 8.3832 8.8694 8.8694 k =-0.1004 0.2527 1.1887 ( 3714 PWs) bands (ev): -21.4839 -21.4839 -21.4553 -21.4553 -8.2348 -8.2348 -8.1772 -8.1772 -6.3097 -6.3097 -6.2784 -6.2784 -6.2134 -6.2134 -6.0270 -6.0270 -1.7639 -1.7639 -1.7504 -1.7504 -1.1090 -1.1090 -1.0634 -1.0634 -1.0307 -1.0307 4.1023 4.1023 6.4010 6.4010 6.5224 6.5224 6.6026 6.6026 7.8620 7.8620 8.3785 8.3785 8.8809 8.8809 k =-0.1072 0.2697 1.1703 ( 3712 PWs) bands (ev): -21.4847 -21.4847 -21.4562 -21.4562 -8.2323 -8.2323 -8.1747 -8.1747 -6.3090 -6.3090 -6.2754 -6.2754 -6.2045 -6.2045 -6.0255 -6.0255 -1.7651 -1.7651 -1.7512 -1.7512 -1.1087 -1.1087 -1.0650 -1.0650 -1.0325 -1.0325 4.0872 4.0872 6.3966 6.3966 6.5572 6.5572 6.6366 6.6366 7.8478 7.8478 8.3736 8.3736 8.8888 8.8888 k =-0.1140 0.2868 1.1520 ( 3714 PWs) bands (ev): -21.4856 -21.4856 -21.4571 -21.4571 -8.2298 -8.2298 -8.1722 -8.1722 -6.3086 -6.3086 -6.2721 -6.2721 -6.1950 -6.1950 -6.0237 -6.0237 -1.7664 -1.7664 -1.7520 -1.7520 -1.1084 -1.1084 -1.0667 -1.0667 -1.0343 -1.0343 4.0715 4.0715 6.3865 6.3865 6.5979 6.5979 6.6728 6.6728 7.8340 7.8340 8.3694 8.3694 8.8921 8.8921 k =-0.1208 0.3038 1.1337 ( 3710 PWs) bands (ev): -21.4866 -21.4866 -21.4581 -21.4581 -8.2272 -8.2272 -8.1697 -8.1697 -6.3086 -6.3086 -6.2687 -6.2687 -6.1849 -6.1849 -6.0215 -6.0215 -1.7678 -1.7678 -1.7528 -1.7528 -1.1082 -1.1082 -1.0687 -1.0687 -1.0360 -1.0360 4.0554 4.0554 6.3723 6.3723 6.6426 6.6426 6.7105 6.7105 7.8210 7.8210 8.3667 8.3667 8.8905 8.8905 k =-0.1275 0.3209 1.1153 ( 3708 PWs) bands (ev): -21.4875 -21.4875 -21.4591 -21.4591 -8.2246 -8.2246 -8.1670 -8.1670 -6.3089 -6.3089 -6.2653 -6.2653 -6.1743 -6.1743 -6.0189 -6.0189 -1.7693 -1.7693 -1.7536 -1.7536 -1.1079 -1.1079 -1.0708 -1.0708 -1.0376 -1.0376 4.0391 4.0391 6.3546 6.3546 6.6903 6.6903 6.7490 6.7490 7.8092 7.8092 8.3661 8.3661 8.8841 8.8841 k =-0.1343 0.3379 1.0970 ( 3706 PWs) bands (ev): -21.4885 -21.4885 -21.4601 -21.4601 -8.2220 -8.2220 -8.1644 -8.1644 -6.3094 -6.3094 -6.2619 -6.2619 -6.1634 -6.1634 -6.0158 -6.0158 -1.7708 -1.7708 -1.7544 -1.7544 -1.1076 -1.1076 -1.0731 -1.0731 -1.0391 -1.0391 4.0226 4.0226 6.3340 6.3340 6.7398 6.7398 6.7880 6.7880 7.7994 7.7994 8.3679 8.3679 8.8735 8.8735 k =-0.1411 0.3549 1.0787 ( 3707 PWs) bands (ev): -21.4894 -21.4894 -21.4611 -21.4611 -8.2194 -8.2194 -8.1618 -8.1618 -6.3101 -6.3101 -6.2586 -6.2586 -6.1522 -6.1522 -6.0123 -6.0123 -1.7724 -1.7724 -1.7552 -1.7552 -1.1074 -1.1074 -1.0755 -1.0755 -1.0404 -1.0404 4.0061 4.0061 6.3106 6.3106 6.7893 6.7893 6.8281 6.8281 7.7921 7.7921 8.3723 8.3723 8.8597 8.8597 k =-0.1478 0.3720 1.0603 ( 3709 PWs) bands (ev): -21.4904 -21.4904 -21.4621 -21.4621 -8.2168 -8.2168 -8.1592 -8.1592 -6.3110 -6.3110 -6.2555 -6.2555 -6.1407 -6.1407 -6.0084 -6.0084 -1.7740 -1.7740 -1.7560 -1.7560 -1.1071 -1.1071 -1.0780 -1.0780 -1.0417 -1.0417 3.9897 3.9897 6.2847 6.2847 6.8349 6.8349 6.8717 6.8717 7.7882 7.7882 8.3790 8.3790 8.8436 8.8436 k =-0.1546 0.3890 1.0420 ( 3709 PWs) bands (ev): -21.4914 -21.4914 -21.4631 -21.4631 -8.2142 -8.2142 -8.1567 -8.1567 -6.3120 -6.3120 -6.2526 -6.2526 -6.1292 -6.1292 -6.0041 -6.0041 -1.7757 -1.7757 -1.7568 -1.7568 -1.1068 -1.1068 -1.0806 -1.0806 -1.0429 -1.0429 3.9735 3.9735 6.2565 6.2565 6.8723 6.8723 6.9216 6.9216 7.7887 7.7887 8.3878 8.3878 8.8268 8.8268 k =-0.1614 0.4061 1.0237 ( 3711 PWs) bands (ev): -21.4924 -21.4924 -21.4641 -21.4641 -8.2118 -8.2118 -8.1543 -8.1543 -6.3130 -6.3130 -6.2499 -6.2499 -6.1176 -6.1176 -5.9994 -5.9994 -1.7774 -1.7774 -1.7576 -1.7576 -1.1066 -1.1066 -1.0832 -1.0832 -1.0440 -1.0440 3.9576 3.9576 6.2265 6.2265 6.9018 6.9018 6.9763 6.9763 7.7945 7.7945 8.3979 8.3979 8.8106 8.8106 k =-0.1682 0.4231 1.0053 ( 3706 PWs) bands (ev): -21.4933 -21.4933 -21.4651 -21.4651 -8.2094 -8.2094 -8.1519 -8.1519 -6.3142 -6.3142 -6.2476 -6.2476 -6.1061 -6.1061 -5.9943 -5.9943 -1.7790 -1.7790 -1.7584 -1.7584 -1.1063 -1.1063 -1.0859 -1.0859 -1.0449 -1.0449 3.9423 3.9423 6.1950 6.1950 6.9247 6.9247 7.0333 7.0333 7.8063 7.8063 8.4084 8.4084 8.7965 8.7965 k =-0.1749 0.4401 0.9870 ( 3708 PWs) bands (ev): -21.4942 -21.4942 -21.4661 -21.4661 -8.2071 -8.2071 -8.1496 -8.1496 -6.3153 -6.3153 -6.2455 -6.2455 -6.0948 -6.0948 -5.9890 -5.9890 -1.7806 -1.7806 -1.7592 -1.7592 -1.1061 -1.1061 -1.0885 -1.0885 -1.0458 -1.0458 3.9274 3.9274 6.1625 6.1625 6.9412 6.9412 7.0913 7.0913 7.8247 7.8247 8.4183 8.4183 8.7858 8.7858 k =-0.1817 0.4572 0.9687 ( 3704 PWs) bands (ev): -21.4951 -21.4951 -21.4670 -21.4670 -8.2049 -8.2049 -8.1474 -8.1474 -6.3165 -6.3165 -6.2437 -6.2437 -6.0838 -6.0838 -5.9836 -5.9836 -1.7822 -1.7822 -1.7599 -1.7599 -1.1059 -1.1059 -1.0911 -1.0911 -1.0466 -1.0466 3.9132 3.9132 6.1294 6.1294 6.9515 6.9515 7.1493 7.1493 7.8497 7.8497 8.4265 8.4265 8.7794 8.7794 k =-0.1885 0.4742 0.9503 ( 3702 PWs) bands (ev): -21.4960 -21.4960 -21.4679 -21.4679 -8.2029 -8.2029 -8.1454 -8.1454 -6.3176 -6.3176 -6.2421 -6.2421 -6.0731 -6.0731 -5.9780 -5.9780 -1.7838 -1.7838 -1.7606 -1.7606 -1.1057 -1.1057 -1.0936 -1.0936 -1.0474 -1.0474 3.8997 3.8997 6.0964 6.0964 6.9560 6.9560 7.2069 7.2069 7.8809 7.8809 8.4321 8.4321 8.7774 8.7774 k =-0.1953 0.4912 0.9320 ( 3702 PWs) bands (ev): -21.4968 -21.4968 -21.4687 -21.4687 -8.2009 -8.2009 -8.1435 -8.1435 -6.3188 -6.3188 -6.2408 -6.2408 -6.0629 -6.0629 -5.9724 -5.9724 -1.7852 -1.7852 -1.7613 -1.7613 -1.1056 -1.1056 -1.0959 -1.0959 -1.0480 -1.0480 3.8870 3.8870 6.0638 6.0638 6.9555 6.9555 7.2632 7.2632 7.9177 7.9177 8.4351 8.4351 8.7775 8.7775 k =-0.2020 0.5083 0.9137 ( 3700 PWs) bands (ev): -21.4976 -21.4976 -21.4695 -21.4695 -8.1991 -8.1991 -8.1417 -8.1417 -6.3198 -6.3198 -6.2398 -6.2398 -6.0532 -6.0532 -5.9669 -5.9669 -1.7866 -1.7866 -1.7620 -1.7620 -1.1055 -1.1055 -1.0981 -1.0981 -1.0486 -1.0486 3.8752 3.8752 6.0321 6.0321 6.9508 6.9508 7.3178 7.3178 7.9589 7.9589 8.4355 8.4355 8.7669 8.7669 k =-0.2088 0.5253 0.8953 ( 3700 PWs) bands (ev): -21.4983 -21.4983 -21.4702 -21.4702 -8.1975 -8.1975 -8.1401 -8.1401 -6.3208 -6.3208 -6.2390 -6.2390 -6.0441 -6.0441 -5.9616 -5.9616 -1.7879 -1.7879 -1.7626 -1.7626 -1.1054 -1.1054 -1.1001 -1.1001 -1.0492 -1.0492 3.8642 3.8642 6.0020 6.0020 6.9429 6.9429 7.3700 7.3700 8.0031 8.0031 8.4343 8.4343 8.7305 8.7305 k =-0.2156 0.5424 0.8770 ( 3696 PWs) bands (ev): -21.4989 -21.4989 -21.4709 -21.4709 -8.1960 -8.1960 -8.1386 -8.1386 -6.3218 -6.3218 -6.2383 -6.2383 -6.0358 -6.0358 -5.9566 -5.9566 -1.7891 -1.7891 -1.7632 -1.7632 -1.1055 -1.1055 -1.1019 -1.1019 -1.0496 -1.0496 3.8543 3.8543 5.9738 5.9738 6.9329 6.9329 7.4190 7.4190 8.0489 8.0489 8.4323 8.4323 8.6887 8.6887 k =-0.2223 0.5594 0.8587 ( 3695 PWs) bands (ev): -21.4995 -21.4995 -21.4715 -21.4715 -8.1947 -8.1947 -8.1373 -8.1373 -6.3226 -6.3226 -6.2378 -6.2378 -6.0282 -6.0282 -5.9519 -5.9519 -1.7902 -1.7902 -1.7637 -1.7637 -1.1059 -1.1059 -1.1031 -1.1031 -1.0500 -1.0500 3.8454 3.8454 5.9479 5.9479 6.9218 6.9218 7.4642 7.4642 8.0947 8.0947 8.4304 8.4304 8.6506 8.6506 k =-0.2291 0.5764 0.8403 ( 3692 PWs) bands (ev): -21.5000 -21.5000 -21.4720 -21.4720 -8.1935 -8.1935 -8.1362 -8.1362 -6.3234 -6.3234 -6.2374 -6.2374 -6.0215 -6.0215 -5.9477 -5.9477 -1.7912 -1.7912 -1.7642 -1.7642 -1.1067 -1.1067 -1.1038 -1.1038 -1.0504 -1.0504 3.8376 3.8376 5.9247 5.9247 6.9104 6.9104 7.5050 7.5050 8.1388 8.1388 8.4291 8.4291 8.6176 8.6176 k =-0.2359 0.5935 0.8220 ( 3696 PWs) bands (ev): -21.5005 -21.5005 -21.4725 -21.4725 -8.1925 -8.1925 -8.1352 -8.1352 -6.3240 -6.3240 -6.2371 -6.2371 -6.0157 -6.0157 -5.9440 -5.9440 -1.7920 -1.7920 -1.7646 -1.7646 -1.1077 -1.1077 -1.1040 -1.1040 -1.0507 -1.0507 3.8309 3.8309 5.9045 5.9045 6.8995 6.8995 7.5406 7.5406 8.1796 8.1796 8.4289 8.4289 8.5900 8.5900 k =-0.2427 0.6105 0.8036 ( 3700 PWs) bands (ev): -21.5008 -21.5008 -21.4729 -21.4729 -8.1917 -8.1917 -8.1344 -8.1344 -6.3246 -6.3246 -6.2369 -6.2369 -6.0109 -6.0109 -5.9408 -5.9408 -1.7927 -1.7927 -1.7649 -1.7649 -1.1087 -1.1087 -1.1041 -1.1041 -1.0509 -1.0509 3.8254 3.8254 5.8876 5.8876 6.8898 6.8898 7.5704 7.5704 8.2153 8.2153 8.4298 8.4298 8.5679 8.5679 k =-0.2494 0.6275 0.7853 ( 3700 PWs) bands (ev): -21.5011 -21.5011 -21.4731 -21.4731 -8.1911 -8.1911 -8.1338 -8.1338 -6.3250 -6.3250 -6.2367 -6.2367 -6.0071 -6.0071 -5.9383 -5.9383 -1.7932 -1.7932 -1.7652 -1.7652 -1.1095 -1.1095 -1.1041 -1.1041 -1.0511 -1.0511 3.8211 3.8211 5.8742 5.8742 6.8817 6.8817 7.5942 7.5942 8.2445 8.2445 8.4315 8.4315 8.5511 8.5511 k =-0.2562 0.6446 0.7670 ( 3700 PWs) bands (ev): -21.5013 -21.5013 -21.4734 -21.4734 -8.1906 -8.1906 -8.1334 -8.1334 -6.3253 -6.3253 -6.2366 -6.2366 -6.0044 -6.0044 -5.9365 -5.9365 -1.7936 -1.7936 -1.7654 -1.7654 -1.1101 -1.1101 -1.1041 -1.1041 -1.0513 -1.0513 3.8180 3.8180 5.8645 5.8645 6.8757 6.8757 7.6113 7.6113 8.2659 8.2659 8.4335 8.4335 8.5395 8.5395 k =-0.2630 0.6616 0.7486 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4735 -21.4735 -8.1904 -8.1904 -8.1331 -8.1331 -6.3255 -6.3255 -6.2366 -6.2366 -6.0027 -6.0027 -5.9354 -5.9354 -1.7938 -1.7938 -1.7655 -1.7655 -1.1104 -1.1104 -1.1041 -1.1041 -1.0513 -1.0513 3.8161 3.8161 5.8586 5.8586 6.8719 6.8719 7.6217 7.6217 8.2789 8.2789 8.4351 8.4351 8.5328 8.5328 k =-0.2697 0.6787 0.7303 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4735 -21.4735 -8.1903 -8.1903 -8.1330 -8.1330 -6.3256 -6.3256 -6.2366 -6.2366 -6.0022 -6.0022 -5.9351 -5.9351 -1.7939 -1.7939 -1.7655 -1.7655 -1.1105 -1.1105 -1.1041 -1.1041 -1.0514 -1.0514 3.8155 3.8155 5.8567 5.8567 6.8707 6.8707 7.6252 7.6252 8.2832 8.2832 8.4357 8.4357 8.5306 8.5306 k =-0.2697 0.6787 0.7303 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4735 -21.4735 -8.1903 -8.1903 -8.1330 -8.1330 -6.3256 -6.3256 -6.2366 -6.2366 -6.0022 -6.0022 -5.9351 -5.9351 -1.7939 -1.7939 -1.7655 -1.7655 -1.1105 -1.1105 -1.1041 -1.1041 -1.0514 -1.0514 3.8155 3.8155 5.8567 5.8567 6.8707 6.8707 7.6252 7.6252 8.2832 8.2832 8.4357 8.4357 8.5306 8.5306 k =-0.2630 0.6617 0.7120 ( 3714 PWs) bands (ev): -21.5016 -21.5016 -21.4731 -21.4731 -8.1921 -8.1921 -8.1329 -8.1329 -6.3288 -6.3288 -6.2373 -6.2373 -6.0034 -6.0034 -5.9327 -5.9327 -1.7940 -1.7940 -1.7653 -1.7653 -1.1105 -1.1105 -1.1043 -1.1043 -1.0508 -1.0508 3.8339 3.8339 5.8004 5.8004 6.9381 6.9381 7.6311 7.6311 8.2314 8.2314 8.4443 8.4443 8.5488 8.5488 k =-0.2563 0.6447 0.6938 ( 3708 PWs) bands (ev): -21.5017 -21.5017 -21.4727 -21.4727 -8.1937 -8.1937 -8.1324 -8.1324 -6.3315 -6.3315 -6.2372 -6.2372 -6.0046 -6.0046 -5.9304 -5.9304 -1.7940 -1.7940 -1.7652 -1.7652 -1.1105 -1.1105 -1.1044 -1.1044 -1.0504 -1.0504 3.8470 3.8470 5.7509 5.7509 7.0033 7.0033 7.6388 7.6388 8.1701 8.1701 8.4543 8.4543 8.5749 8.5749 k =-0.2495 0.6278 0.6755 ( 3710 PWs) bands (ev): -21.5019 -21.5019 -21.4724 -21.4724 -8.1951 -8.1951 -8.1315 -8.1315 -6.3337 -6.3337 -6.2362 -6.2362 -6.0058 -6.0058 -5.9283 -5.9283 -1.7940 -1.7940 -1.7651 -1.7651 -1.1105 -1.1105 -1.1044 -1.1044 -1.0503 -1.0503 3.8542 3.8542 5.7088 5.7088 7.0660 7.0660 7.6483 7.6483 8.1036 8.1036 8.4646 8.4646 8.6053 8.6053 k =-0.2428 0.6108 0.6573 ( 3710 PWs) bands (ev): -21.5023 -21.5023 -21.4721 -21.4721 -8.1962 -8.1962 -8.1301 -8.1301 -6.3353 -6.3353 -6.2344 -6.2344 -6.0070 -6.0070 -5.9262 -5.9262 -1.7939 -1.7939 -1.7651 -1.7651 -1.1105 -1.1105 -1.1043 -1.1043 -1.0504 -1.0504 3.8551 3.8551 5.6748 5.6748 7.1258 7.1258 7.6596 7.6596 8.0345 8.0345 8.4745 8.4745 8.6382 8.6382 k =-0.2360 0.5938 0.6390 ( 3710 PWs) bands (ev): -21.5027 -21.5027 -21.4720 -21.4720 -8.1969 -8.1969 -8.1283 -8.1283 -6.3365 -6.3365 -6.2317 -6.2317 -6.0081 -6.0081 -5.9242 -5.9242 -1.7938 -1.7938 -1.7652 -1.7652 -1.1104 -1.1104 -1.1040 -1.1040 -1.0507 -1.0507 3.8493 3.8493 5.6492 5.6492 7.1820 7.1820 7.6725 7.6725 7.9648 7.9648 8.4838 8.4838 8.6721 8.6721 k =-0.2293 0.5769 0.6208 ( 3722 PWs) bands (ev): -21.5032 -21.5032 -21.4719 -21.4719 -8.1975 -8.1975 -8.1262 -8.1262 -6.3371 -6.3371 -6.2282 -6.2282 -6.0093 -6.0093 -5.9224 -5.9224 -1.7936 -1.7936 -1.7653 -1.7653 -1.1103 -1.1103 -1.1037 -1.1037 -1.0513 -1.0513 3.8367 3.8367 5.6323 5.6323 7.2334 7.2334 7.6867 7.6867 7.8966 7.8966 8.4920 8.4920 8.7055 8.7055 k =-0.2225 0.5599 0.6025 ( 3726 PWs) bands (ev): -21.5037 -21.5037 -21.4720 -21.4720 -8.1978 -8.1978 -8.1236 -8.1236 -6.3373 -6.3373 -6.2238 -6.2238 -6.0103 -6.0103 -5.9206 -5.9206 -1.7934 -1.7934 -1.7655 -1.7655 -1.1102 -1.1102 -1.1033 -1.1033 -1.0521 -1.0521 3.8173 3.8173 5.6240 5.6240 7.2781 7.2781 7.7016 7.7016 7.8329 7.8329 8.4991 8.4991 8.7367 8.7367 k =-0.2158 0.5429 0.5842 ( 3722 PWs) bands (ev): -21.5044 -21.5044 -21.4721 -21.4721 -8.1978 -8.1978 -8.1206 -8.1206 -6.3370 -6.3370 -6.2186 -6.2186 -6.0113 -6.0113 -5.9190 -5.9190 -1.7932 -1.7932 -1.7657 -1.7657 -1.1101 -1.1101 -1.1027 -1.1027 -1.0531 -1.0531 3.7915 3.7915 5.6241 5.6241 7.3122 7.3122 7.7151 7.7151 7.7798 7.7798 8.5050 8.5050 8.7642 8.7642 k =-0.2091 0.5260 0.5660 ( 3710 PWs) bands (ev): -21.5051 -21.5051 -21.4723 -21.4723 -8.1976 -8.1976 -8.1172 -8.1172 -6.3362 -6.3362 -6.2127 -6.2127 -6.0122 -6.0122 -5.9175 -5.9175 -1.7929 -1.7929 -1.7660 -1.7660 -1.1100 -1.1100 -1.1021 -1.1021 -1.0543 -1.0543 3.7597 3.7597 5.6321 5.6321 7.3297 7.3297 7.7149 7.7149 7.7558 7.7558 8.5097 8.5097 8.7874 8.7874 k =-0.2023 0.5090 0.5477 ( 3708 PWs) bands (ev): -21.5059 -21.5059 -21.4725 -21.4725 -8.1971 -8.1971 -8.1135 -8.1135 -6.3350 -6.3350 -6.2059 -6.2059 -6.0129 -6.0129 -5.9161 -5.9161 -1.7925 -1.7925 -1.7664 -1.7664 -1.1099 -1.1099 -1.1014 -1.1014 -1.0557 -1.0557 3.7225 3.7225 5.6476 5.6476 7.3237 7.3237 7.7025 7.7025 7.7659 7.7659 8.5130 8.5130 8.8073 8.8073 k =-0.1956 0.4920 0.5295 ( 3696 PWs) bands (ev): -21.5068 -21.5068 -21.4729 -21.4729 -8.1965 -8.1965 -8.1095 -8.1095 -6.3334 -6.3334 -6.1984 -6.1984 -6.0135 -6.0135 -5.9149 -5.9149 -1.7922 -1.7922 -1.7668 -1.7668 -1.1098 -1.1098 -1.1006 -1.1006 -1.0572 -1.0572 3.6806 3.6806 5.6697 5.6697 7.2925 7.2925 7.7062 7.7062 7.7835 7.7835 8.5152 8.5152 8.8251 8.8251 k =-0.1888 0.4751 0.5112 ( 3700 PWs) bands (ev): -21.5078 -21.5078 -21.4733 -21.4733 -8.1956 -8.1956 -8.1052 -8.1052 -6.3315 -6.3315 -6.1902 -6.1902 -6.0138 -6.0138 -5.9138 -5.9138 -1.7918 -1.7918 -1.7672 -1.7672 -1.1096 -1.1096 -1.0997 -1.0997 -1.0589 -1.0589 3.6348 3.6348 5.6978 5.6978 7.2419 7.2419 7.7256 7.7256 7.8029 7.8029 8.5160 8.5160 8.8423 8.8423 k =-0.1821 0.4581 0.4930 ( 3700 PWs) bands (ev): -21.5088 -21.5088 -21.4738 -21.4738 -8.1946 -8.1946 -8.1006 -8.1006 -6.3293 -6.3293 -6.1813 -6.1813 -6.0139 -6.0139 -5.9128 -5.9128 -1.7914 -1.7914 -1.7677 -1.7677 -1.1095 -1.1095 -1.0987 -1.0987 -1.0608 -1.0608 3.5858 3.5858 5.7312 5.7312 7.1792 7.1792 7.7536 7.7536 7.8232 7.8232 8.5157 8.5157 8.8595 8.8595 k =-0.1753 0.4411 0.4747 ( 3696 PWs) bands (ev): -21.5098 -21.5098 -21.4743 -21.4743 -8.1934 -8.1934 -8.0958 -8.0958 -6.3268 -6.3268 -6.1718 -6.1718 -6.0138 -6.0138 -5.9119 -5.9119 -1.7910 -1.7910 -1.7682 -1.7682 -1.1094 -1.1094 -1.0977 -1.0977 -1.0627 -1.0627 3.5342 3.5342 5.7691 5.7691 7.1098 7.1098 7.7843 7.7843 7.8446 7.8446 8.5143 8.5143 8.8771 8.8771 k =-0.1686 0.4242 0.4564 ( 3704 PWs) bands (ev): -21.5110 -21.5110 -21.4749 -21.4749 -8.1921 -8.1921 -8.0908 -8.0908 -6.3241 -6.3241 -6.1616 -6.1616 -6.0133 -6.0133 -5.9111 -5.9111 -1.7906 -1.7906 -1.7688 -1.7688 -1.1094 -1.1094 -1.0966 -1.0966 -1.0647 -1.0647 3.4808 3.4808 5.8108 5.8108 7.0368 7.0368 7.8132 7.8132 7.8678 7.8678 8.5118 8.5118 8.8952 8.8952 k =-0.1618 0.4072 0.4382 ( 3708 PWs) bands (ev): -21.5121 -21.5121 -21.4756 -21.4756 -8.1907 -8.1907 -8.0856 -8.0856 -6.3212 -6.3212 -6.1510 -6.1510 -6.0125 -6.0125 -5.9104 -5.9104 -1.7902 -1.7902 -1.7693 -1.7693 -1.1093 -1.1093 -1.0954 -1.0954 -1.0668 -1.0668 3.4260 3.4260 5.8559 5.8559 6.9618 6.9618 7.8375 7.8375 7.8929 7.8929 8.5084 8.5084 8.9137 8.9137 k =-0.1551 0.3902 0.4199 ( 3708 PWs) bands (ev): -21.5133 -21.5133 -21.4763 -21.4763 -8.1892 -8.1892 -8.0803 -8.0803 -6.3183 -6.3183 -6.1398 -6.1398 -6.0113 -6.0113 -5.9099 -5.9099 -1.7899 -1.7899 -1.7699 -1.7699 -1.1094 -1.1094 -1.0942 -1.0942 -1.0689 -1.0689 3.3704 3.3704 5.9036 5.9036 6.8861 6.8861 7.8568 7.8568 7.9186 7.9186 8.5041 8.5041 8.9325 8.9325 k =-0.1484 0.3733 0.4017 ( 3712 PWs) bands (ev): -21.5145 -21.5145 -21.4770 -21.4770 -8.1876 -8.1876 -8.0749 -8.0749 -6.3153 -6.3153 -6.1282 -6.1282 -6.0098 -6.0098 -5.9094 -5.9094 -1.7896 -1.7896 -1.7704 -1.7704 -1.1094 -1.1094 -1.0930 -1.0930 -1.0710 -1.0710 3.3145 3.3145 5.9534 5.9534 6.8103 6.8103 7.8717 7.8717 7.9425 7.9425 8.4990 8.4990 8.9515 8.9515 k =-0.1416 0.3563 0.3834 ( 3708 PWs) bands (ev): -21.5157 -21.5157 -21.4778 -21.4778 -8.1860 -8.1860 -8.0695 -8.0695 -6.3124 -6.3124 -6.1163 -6.1163 -6.0078 -6.0078 -5.9090 -5.9090 -1.7894 -1.7894 -1.7709 -1.7709 -1.1096 -1.1096 -1.0917 -1.0917 -1.0731 -1.0731 3.2587 3.2587 6.0049 6.0049 6.7351 6.7351 7.8834 7.8834 7.9626 7.9626 8.4932 8.4932 8.9706 8.9706 k =-0.1349 0.3393 0.3652 ( 3702 PWs) bands (ev): -21.5169 -21.5169 -21.4785 -21.4785 -8.1843 -8.1843 -8.0641 -8.0641 -6.3095 -6.3095 -6.1040 -6.1040 -6.0054 -6.0054 -5.9087 -5.9087 -1.7893 -1.7893 -1.7714 -1.7714 -1.1098 -1.1098 -1.0904 -1.0904 -1.0751 -1.0751 3.2034 3.2034 6.0575 6.0575 6.6608 6.6608 7.8922 7.8922 7.9774 7.9774 8.4867 8.4867 8.9894 8.9894 k =-0.1281 0.3224 0.3469 ( 3696 PWs) bands (ev): -21.5182 -21.5182 -21.4793 -21.4793 -8.1826 -8.1826 -8.0587 -8.0587 -6.3067 -6.3067 -6.0915 -6.0915 -6.0026 -6.0026 -5.9085 -5.9085 -1.7893 -1.7893 -1.7718 -1.7718 -1.1101 -1.1101 -1.0891 -1.0891 -1.0770 -1.0770 3.1488 3.1488 6.1106 6.1106 6.5879 6.5879 7.8986 7.8986 7.9862 7.9862 8.4798 8.4798 9.0077 9.0077 k =-0.1214 0.3054 0.3286 ( 3696 PWs) bands (ev): -21.5194 -21.5194 -21.4801 -21.4801 -8.1809 -8.1809 -8.0533 -8.0533 -6.3041 -6.3041 -6.0789 -6.0789 -5.9993 -5.9993 -5.9084 -5.9084 -1.7894 -1.7894 -1.7721 -1.7721 -1.1104 -1.1104 -1.0878 -1.0878 -1.0788 -1.0788 3.0954 3.0954 6.1637 6.1637 6.5169 6.5169 7.9028 7.9028 7.9888 7.9888 8.4723 8.4723 9.0248 9.0248 k =-0.1146 0.2884 0.3104 ( 3700 PWs) bands (ev): -21.5206 -21.5206 -21.4810 -21.4810 -8.1793 -8.1793 -8.0481 -8.0481 -6.3016 -6.3016 -6.0663 -6.0663 -5.9957 -5.9957 -5.9083 -5.9083 -1.7896 -1.7896 -1.7723 -1.7723 -1.1109 -1.1109 -1.0866 -1.0866 -1.0804 -1.0804 3.0433 3.0433 6.2157 6.2157 6.4486 6.4486 7.9051 7.9051 7.9855 7.9855 8.4646 8.4646 9.0404 9.0404 k =-0.1079 0.2715 0.2921 ( 3692 PWs) bands (ev): -21.5218 -21.5218 -21.4818 -21.4818 -8.1776 -8.1776 -8.0430 -8.0430 -6.2994 -6.2994 -6.0536 -6.0536 -5.9917 -5.9917 -5.9082 -5.9082 -1.7899 -1.7899 -1.7724 -1.7724 -1.1116 -1.1116 -1.0855 -1.0855 -1.0816 -1.0816 2.9928 2.9928 6.2637 6.2637 6.3860 6.3860 7.9058 7.9058 7.9769 7.9769 8.4566 8.4566 9.0542 9.0542 k =-0.1012 0.2545 0.2739 ( 3696 PWs) bands (ev): -21.5230 -21.5230 -21.4826 -21.4826 -8.1761 -8.1761 -8.0380 -8.0380 -6.2974 -6.2974 -6.0411 -6.0411 -5.9874 -5.9874 -5.9083 -5.9083 -1.7903 -1.7903 -1.7724 -1.7724 -1.1123 -1.1123 -1.0850 -1.0850 -1.0822 -1.0822 2.9442 2.9442 6.2832 6.2832 6.3531 6.3531 7.9051 7.9051 7.9639 7.9639 8.4485 8.4485 9.0659 9.0659 k =-0.0944 0.2375 0.2556 ( 3692 PWs) bands (ev): -21.5241 -21.5241 -21.4834 -21.4834 -8.1746 -8.1746 -8.0333 -8.0333 -6.2956 -6.2956 -6.0288 -6.0288 -5.9829 -5.9829 -5.9083 -5.9083 -1.7909 -1.7909 -1.7723 -1.7723 -1.1131 -1.1131 -1.0854 -1.0854 -1.0817 -1.0817 2.8977 2.8977 6.2389 6.2389 6.3853 6.3853 7.9032 7.9032 7.9478 7.9478 8.4404 8.4404 9.0754 9.0754 k =-0.0877 0.2206 0.2373 ( 3684 PWs) bands (ev): -21.5252 -21.5252 -21.4841 -21.4841 -8.1731 -8.1731 -8.0287 -8.0287 -6.2940 -6.2940 -6.0169 -6.0169 -5.9781 -5.9781 -5.9084 -5.9084 -1.7915 -1.7915 -1.7722 -1.7722 -1.1140 -1.1140 -1.0861 -1.0861 -1.0806 -1.0806 2.8534 2.8534 6.1826 6.1826 6.4305 6.4305 7.8994 7.8994 7.9306 7.9306 8.4326 8.4326 9.0827 9.0827 k =-0.0809 0.2036 0.2191 ( 3684 PWs) bands (ev): -21.5263 -21.5263 -21.4849 -21.4849 -8.1717 -8.1717 -8.0244 -8.0244 -6.2927 -6.2927 -6.0053 -6.0053 -5.9733 -5.9733 -5.9085 -5.9085 -1.7922 -1.7922 -1.7720 -1.7720 -1.1150 -1.1150 -1.0869 -1.0869 -1.0795 -1.0795 2.8116 2.8116 6.1273 6.1273 6.4756 6.4756 7.8907 7.8907 7.9166 7.9166 8.4250 8.4250 9.0878 9.0878 k =-0.0742 0.1866 0.2008 ( 3680 PWs) bands (ev): -21.5273 -21.5273 -21.4856 -21.4856 -8.1705 -8.1705 -8.0203 -8.0203 -6.2916 -6.2916 -5.9943 -5.9943 -5.9684 -5.9684 -5.9086 -5.9086 -1.7929 -1.7929 -1.7718 -1.7718 -1.1160 -1.1160 -1.0875 -1.0875 -1.0784 -1.0784 2.7725 2.7725 6.0747 6.0747 6.5185 6.5185 7.8742 7.8742 7.9101 7.9101 8.4178 8.4178 9.0908 9.0908 k =-0.0674 0.1697 0.1826 ( 3676 PWs) bands (ev): -21.5282 -21.5282 -21.4862 -21.4862 -8.1693 -8.1693 -8.0166 -8.0166 -6.2906 -6.2906 -5.9839 -5.9839 -5.9636 -5.9636 -5.9087 -5.9087 -1.7936 -1.7936 -1.7715 -1.7715 -1.1170 -1.1170 -1.0880 -1.0880 -1.0774 -1.0774 2.7361 2.7361 6.0256 6.0256 6.5587 6.5587 7.8538 7.8538 7.9082 7.9082 8.4113 8.4113 9.0916 9.0916 k =-0.0607 0.1527 0.1643 ( 3680 PWs) bands (ev): -21.5290 -21.5290 -21.4868 -21.4868 -8.1682 -8.1682 -8.0131 -8.0131 -6.2899 -6.2899 -5.9743 -5.9743 -5.9588 -5.9588 -5.9088 -5.9088 -1.7943 -1.7943 -1.7713 -1.7713 -1.1180 -1.1180 -1.0884 -1.0884 -1.0764 -1.0764 2.7027 2.7027 5.9802 5.9802 6.5955 6.5955 7.8327 7.8327 7.9085 7.9085 8.4053 8.4053 9.0903 9.0903 k =-0.0539 0.1357 0.1461 ( 3664 PWs) bands (ev): -21.5298 -21.5298 -21.4874 -21.4874 -8.1672 -8.1672 -8.0100 -8.0100 -6.2893 -6.2893 -5.9654 -5.9654 -5.9543 -5.9543 -5.9088 -5.9088 -1.7950 -1.7950 -1.7710 -1.7710 -1.1190 -1.1190 -1.0888 -1.0888 -1.0755 -1.0755 2.6725 2.6725 5.9389 5.9389 6.6287 6.6287 7.8122 7.8122 7.9103 7.9103 8.4002 8.4002 9.0867 9.0867 k =-0.0472 0.1188 0.1278 ( 3670 PWs) bands (ev): -21.5305 -21.5305 -21.4879 -21.4879 -8.1663 -8.1663 -8.0072 -8.0072 -6.2888 -6.2888 -5.9575 -5.9575 -5.9500 -5.9500 -5.9088 -5.9088 -1.7957 -1.7957 -1.7708 -1.7708 -1.1199 -1.1199 -1.0890 -1.0890 -1.0746 -1.0746 2.6454 2.6454 5.9020 5.9020 6.6580 6.6580 7.7931 7.7931 7.9132 7.9132 8.3958 8.3958 9.0808 9.0808 k =-0.0405 0.1018 0.1095 ( 3676 PWs) bands (ev): -21.5311 -21.5311 -21.4884 -21.4884 -8.1656 -8.1656 -8.0047 -8.0047 -6.2884 -6.2884 -5.9507 -5.9507 -5.9460 -5.9460 -5.9088 -5.9088 -1.7963 -1.7963 -1.7705 -1.7705 -1.1207 -1.1207 -1.0892 -1.0892 -1.0739 -1.0739 2.6218 2.6218 5.8695 5.8695 6.6833 6.6833 7.7759 7.7759 7.9171 7.9171 8.3923 8.3923 9.0727 9.0727 k =-0.0337 0.0848 0.0913 ( 3679 PWs) bands (ev): -21.5317 -21.5317 -21.4887 -21.4887 -8.1649 -8.1649 -8.0026 -8.0026 -6.2881 -6.2881 -5.9450 -5.9450 -5.9424 -5.9424 -5.9086 -5.9086 -1.7968 -1.7968 -1.7703 -1.7703 -1.1214 -1.1214 -1.0894 -1.0894 -1.0732 -1.0732 2.6016 2.6016 5.8417 5.8417 6.7046 6.7046 7.7608 7.7608 7.9216 7.9216 8.3896 8.3896 9.0628 9.0628 k =-0.0270 0.0679 0.0730 ( 3679 PWs) bands (ev): -21.5321 -21.5321 -21.4891 -21.4891 -8.1644 -8.1644 -8.0009 -8.0009 -6.2879 -6.2879 -5.9408 -5.9408 -5.9390 -5.9390 -5.9084 -5.9084 -1.7972 -1.7972 -1.7701 -1.7701 -1.1220 -1.1220 -1.0895 -1.0895 -1.0727 -1.0727 2.5849 2.5849 5.8188 5.8188 6.7219 6.7219 7.7481 7.7481 7.9262 7.9262 8.3876 8.3876 9.0520 9.0520 k =-0.0202 0.0509 0.0548 ( 3679 PWs) bands (ev): -21.5324 -21.5324 -21.4893 -21.4893 -8.1640 -8.1640 -7.9995 -7.9995 -6.2878 -6.2878 -5.9379 -5.9379 -5.9359 -5.9359 -5.9082 -5.9082 -1.7976 -1.7976 -1.7700 -1.7700 -1.1225 -1.1225 -1.0896 -1.0896 -1.0723 -1.0723 2.5718 2.5718 5.8008 5.8008 6.7352 6.7352 7.7380 7.7380 7.9304 7.9304 8.3863 8.3863 9.0415 9.0415 k =-0.0135 0.0339 0.0365 ( 3685 PWs) bands (ev): -21.5327 -21.5327 -21.4895 -21.4895 -8.1637 -8.1637 -7.9986 -7.9986 -6.2877 -6.2877 -5.9360 -5.9360 -5.9336 -5.9336 -5.9079 -5.9079 -1.7978 -1.7978 -1.7699 -1.7699 -1.1228 -1.1228 -1.0896 -1.0896 -1.0720 -1.0720 2.5625 2.5625 5.7879 5.7879 6.7446 6.7446 7.7308 7.7308 7.9337 7.9337 8.3855 8.3855 9.0328 9.0328 k =-0.0067 0.0170 0.0183 ( 3673 PWs) bands (ev): -21.5328 -21.5328 -21.4896 -21.4896 -8.1635 -8.1635 -7.9980 -7.9980 -6.2877 -6.2877 -5.9348 -5.9348 -5.9322 -5.9322 -5.9077 -5.9077 -1.7980 -1.7980 -1.7698 -1.7698 -1.1230 -1.1230 -1.0896 -1.0896 -1.0718 -1.0718 2.5569 2.5569 5.7801 5.7801 6.7502 6.7502 7.7264 7.7264 7.9359 7.9359 8.3851 8.3851 9.0270 9.0270 k = 0.0000 0.0000 0.0000 ( 3669 PWs) bands (ev): -21.5329 -21.5329 -21.4896 -21.4896 -8.1635 -8.1635 -7.9978 -7.9978 -6.2876 -6.2876 -5.9344 -5.9344 -5.9318 -5.9318 -5.9076 -5.9076 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0718 -1.0718 2.5550 2.5550 5.7775 5.7775 6.7520 6.7520 7.7249 7.7249 7.9367 7.9367 8.3850 8.3850 9.0250 9.0250 k = 0.0000 0.0000 0.0000 ( 3669 PWs) bands (ev): -21.5329 -21.5329 -21.4896 -21.4896 -8.1635 -8.1635 -7.9978 -7.9978 -6.2876 -6.2876 -5.9344 -5.9344 -5.9318 -5.9318 -5.9076 -5.9076 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0718 -1.0718 2.5550 2.5550 5.7775 5.7775 6.7520 6.7520 7.7249 7.7249 7.9367 7.9367 8.3850 8.3850 9.0250 9.0250 k = 0.0238 0.0095-0.0000 ( 3669 PWs) bands (ev): -21.5328 -21.5328 -21.4897 -21.4897 -8.1632 -8.1632 -7.9980 -7.9980 -6.2872 -6.2872 -5.9363 -5.9363 -5.9299 -5.9299 -5.9081 -5.9081 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0718 -1.0718 2.5562 2.5562 5.7694 5.7694 6.7613 6.7613 7.7214 7.7214 7.9408 7.9408 8.3822 8.3822 9.0221 9.0221 k = 0.0476 0.0189-0.0000 ( 3661 PWs) bands (ev): -21.5327 -21.5327 -21.4898 -21.4898 -8.1625 -8.1625 -7.9986 -7.9986 -6.2860 -6.2860 -5.9390 -5.9390 -5.9271 -5.9271 -5.9098 -5.9098 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0718 -1.0718 2.5599 2.5599 5.7461 5.7461 6.7882 6.7882 7.7119 7.7119 7.9521 7.9521 8.3740 8.3740 9.0138 9.0138 k = 0.0714 0.0284-0.0000 ( 3653 PWs) bands (ev): -21.5324 -21.5324 -21.4901 -21.4901 -8.1614 -8.1614 -7.9996 -7.9996 -6.2840 -6.2840 -5.9418 -5.9418 -5.9243 -5.9243 -5.9124 -5.9124 -1.7980 -1.7980 -1.7698 -1.7698 -1.1231 -1.1231 -1.0897 -1.0897 -1.0717 -1.0717 2.5661 2.5661 5.7100 5.7100 6.8300 6.8300 7.6978 7.6978 7.9691 7.9691 8.3609 8.3609 9.0004 9.0004 k = 0.0952 0.0379-0.0000 ( 3656 PWs) bands (ev): -21.5321 -21.5321 -21.4904 -21.4904 -8.1597 -8.1597 -8.0010 -8.0010 -6.2813 -6.2813 -5.9446 -5.9446 -5.9216 -5.9216 -5.9161 -5.9161 -1.7980 -1.7980 -1.7699 -1.7699 -1.1231 -1.1231 -1.0897 -1.0897 -1.0717 -1.0717 2.5745 2.5745 5.6642 5.6642 6.8832 6.8832 7.6811 7.6811 7.9899 7.9899 8.3438 8.3438 8.9828 8.9828 k = 0.1190 0.0473-0.0000 ( 3660 PWs) bands (ev): -21.5317 -21.5317 -21.4909 -21.4909 -8.1577 -8.1577 -8.0027 -8.0027 -6.2777 -6.2777 -5.9473 -5.9473 -5.9209 -5.9209 -5.9188 -5.9188 -1.7980 -1.7980 -1.7699 -1.7699 -1.1231 -1.1231 -1.0898 -1.0898 -1.0717 -1.0717 2.5852 2.5852 5.6118 5.6118 6.9446 6.9446 7.6629 7.6629 8.0131 8.0131 8.3241 8.3241 8.9619 8.9619 k = 0.1429 0.0568-0.0000 ( 3676 PWs) bands (ev): -21.5312 -21.5312 -21.4914 -21.4914 -8.1552 -8.1552 -8.0049 -8.0049 -6.2734 -6.2734 -5.9499 -5.9499 -5.9265 -5.9265 -5.9161 -5.9161 -1.7980 -1.7980 -1.7699 -1.7699 -1.1231 -1.1231 -1.0899 -1.0899 -1.0717 -1.0717 2.5979 2.5979 5.5551 5.5551 7.0110 7.0110 7.6442 7.6442 8.0378 8.0378 8.3029 8.3029 8.9386 8.9386 k = 0.1667 0.0662-0.0000 ( 3676 PWs) bands (ev): -21.5305 -21.5305 -21.4920 -21.4920 -8.1523 -8.1523 -8.0073 -8.0073 -6.2684 -6.2684 -5.9524 -5.9524 -5.9331 -5.9331 -5.9136 -5.9136 -1.7980 -1.7980 -1.7699 -1.7699 -1.1231 -1.1231 -1.0899 -1.0899 -1.0717 -1.0717 2.6124 2.6124 5.4962 5.4962 7.0796 7.0796 7.6255 7.6255 8.0633 8.0633 8.2821 8.2821 8.9137 8.9137 k = 0.1905 0.0757-0.0000 ( 3692 PWs) bands (ev): -21.5299 -21.5299 -21.4927 -21.4927 -8.1490 -8.1490 -8.0102 -8.0102 -6.2627 -6.2627 -5.9549 -5.9549 -5.9404 -5.9404 -5.9111 -5.9111 -1.7980 -1.7980 -1.7700 -1.7700 -1.1231 -1.1231 -1.0900 -1.0900 -1.0717 -1.0717 2.6284 2.6284 5.4365 5.4365 7.1480 7.1480 7.6073 7.6073 8.0890 8.0890 8.2633 8.2633 8.8881 8.8881 k = 0.2143 0.0852-0.0000 ( 3696 PWs) bands (ev): -21.5291 -21.5291 -21.4935 -21.4935 -8.1454 -8.1454 -8.0133 -8.0133 -6.2564 -6.2564 -5.9572 -5.9572 -5.9485 -5.9485 -5.9087 -5.9087 -1.7980 -1.7980 -1.7700 -1.7700 -1.1231 -1.1231 -1.0901 -1.0901 -1.0717 -1.0717 2.6458 2.6458 5.3771 5.3771 7.2137 7.2137 7.5899 7.5899 8.1144 8.1144 8.2485 8.2485 8.8624 8.8624 k = 0.2381 0.0946-0.0000 ( 3704 PWs) bands (ev): -21.5283 -21.5283 -21.4943 -21.4943 -8.1414 -8.1414 -8.0168 -8.0168 -6.2495 -6.2495 -5.9594 -5.9594 -5.9573 -5.9573 -5.9065 -5.9065 -1.7980 -1.7980 -1.7700 -1.7700 -1.1231 -1.1231 -1.0901 -1.0901 -1.0717 -1.0717 2.6641 2.6641 5.3191 5.3191 7.2745 7.2745 7.5734 7.5734 8.1392 8.1392 8.2395 8.2395 8.8373 8.8373 k = 0.2619 0.1041-0.0000 ( 3704 PWs) bands (ev): -21.5274 -21.5274 -21.4952 -21.4952 -8.1372 -8.1372 -8.0206 -8.0206 -6.2420 -6.2420 -5.9666 -5.9666 -5.9614 -5.9614 -5.9045 -5.9045 -1.7980 -1.7980 -1.7701 -1.7701 -1.1231 -1.1231 -1.0902 -1.0902 -1.0716 -1.0716 2.6830 2.6830 5.2633 5.2633 7.3282 7.3282 7.5579 7.5579 8.1631 8.1631 8.2380 8.2380 8.8132 8.8132 k = 0.2857 0.1136-0.0000 ( 3704 PWs) bands (ev): -21.5265 -21.5265 -21.4961 -21.4961 -8.1327 -8.1327 -8.0245 -8.0245 -6.2341 -6.2341 -5.9763 -5.9763 -5.9632 -5.9632 -5.9025 -5.9025 -1.7980 -1.7980 -1.7701 -1.7701 -1.1231 -1.1231 -1.0903 -1.0903 -1.0716 -1.0716 2.7021 2.7021 5.2104 5.2104 7.3733 7.3733 7.5437 7.5437 8.1858 8.1858 8.2450 8.2450 8.7905 8.7905 k = 0.3095 0.1230-0.0000 ( 3704 PWs) bands (ev): -21.5256 -21.5256 -21.4971 -21.4971 -8.1281 -8.1281 -8.0287 -8.0287 -6.2259 -6.2259 -5.9863 -5.9863 -5.9649 -5.9649 -5.9008 -5.9008 -1.7980 -1.7980 -1.7702 -1.7702 -1.1231 -1.1231 -1.0904 -1.0904 -1.0716 -1.0716 2.7210 2.7210 5.1610 5.1610 7.4088 7.4088 7.5309 7.5309 8.2070 8.2070 8.2607 8.2607 8.7695 8.7695 k = 0.3333 0.1325-0.0000 ( 3704 PWs) bands (ev): -21.5247 -21.5247 -21.4980 -21.4980 -8.1233 -8.1233 -8.0331 -8.0331 -6.2175 -6.2175 -5.9963 -5.9963 -5.9665 -5.9665 -5.8992 -5.8992 -1.7980 -1.7980 -1.7702 -1.7702 -1.1231 -1.1231 -1.0904 -1.0904 -1.0716 -1.0716 2.7392 2.7392 5.1157 5.1157 7.4348 7.4348 7.5193 7.5193 8.2263 8.2263 8.2840 8.2840 8.7507 8.7507 k = 0.3571 0.1420-0.0000 ( 3692 PWs) bands (ev): -21.5237 -21.5237 -21.4989 -21.4989 -8.1184 -8.1184 -8.0375 -8.0375 -6.2091 -6.2091 -6.0063 -6.0063 -5.9678 -5.9678 -5.8979 -5.8979 -1.7980 -1.7980 -1.7702 -1.7702 -1.1231 -1.1231 -1.0905 -1.0905 -1.0716 -1.0716 2.7563 2.7563 5.0750 5.0750 7.4525 7.4525 7.5093 7.5093 8.2437 8.2437 8.3130 8.3130 8.7341 8.7341 k = 0.3810 0.1514-0.0000 ( 3704 PWs) bands (ev): -21.5229 -21.5229 -21.4998 -21.4998 -8.1136 -8.1136 -8.0420 -8.0420 -6.2008 -6.2008 -6.0159 -6.0159 -5.9689 -5.9689 -5.8967 -5.8967 -1.7980 -1.7980 -1.7702 -1.7702 -1.1231 -1.1231 -1.0906 -1.0906 -1.0716 -1.0716 2.7717 2.7717 5.0395 5.0395 7.4636 7.4636 7.5007 7.5007 8.2587 8.2587 8.3446 8.3446 8.7199 8.7199 k = 0.4048 0.1609-0.0000 ( 3704 PWs) bands (ev): -21.5221 -21.5221 -21.5006 -21.5006 -8.1090 -8.1090 -8.0463 -8.0463 -6.1931 -6.1931 -6.0248 -6.0248 -5.9699 -5.9699 -5.8957 -5.8957 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0906 -1.0906 -1.0716 -1.0716 2.7851 2.7851 5.0098 5.0098 7.4697 7.4697 7.4936 7.4936 8.2714 8.2714 8.3757 8.3757 8.7084 8.7084 k = 0.4286 0.1703-0.0000 ( 3692 PWs) bands (ev): -21.5214 -21.5214 -21.5013 -21.5013 -8.1048 -8.1048 -8.0502 -8.0502 -6.1862 -6.1862 -6.0326 -6.0326 -5.9706 -5.9706 -5.8949 -5.8949 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0906 -1.0906 -1.0716 -1.0716 2.7960 2.7960 4.9861 4.9861 7.4727 7.4727 7.4881 7.4881 8.2814 8.2814 8.4033 8.4033 8.6996 8.6996 k = 0.4524 0.1798-0.0000 ( 3692 PWs) bands (ev): -21.5208 -21.5208 -21.5019 -21.5019 -8.1013 -8.1013 -8.0536 -8.0536 -6.1807 -6.1807 -6.0388 -6.0388 -5.9712 -5.9712 -5.8944 -5.8944 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0716 -1.0715 2.8040 2.8040 4.9689 4.9689 7.4739 7.4739 7.4841 7.4841 8.2886 8.2886 8.4249 8.4249 8.6933 8.6933 k = 0.4762 0.1893-0.0000 ( 3720 PWs) bands (ev): -21.5205 -21.5205 -21.5022 -21.5022 -8.0989 -8.0989 -8.0559 -8.0559 -6.1771 -6.1771 -6.0428 -6.0428 -5.9715 -5.9715 -5.8941 -5.8941 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0715 -1.0715 2.8089 2.8089 4.9585 4.9585 7.4743 7.4743 7.4817 7.4817 8.2930 8.2930 8.4386 8.4386 8.6897 8.6897 k = 0.5000 0.1987-0.0000 ( 3708 PWs) bands (ev): -21.5204 -21.5204 -21.5023 -21.5023 -8.0980 -8.0980 -8.0567 -8.0567 -6.1759 -6.1759 -6.0442 -6.0442 -5.9716 -5.9716 -5.8940 -5.8940 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0715 -1.0715 2.8106 2.8106 4.9550 4.9550 7.4743 7.4743 7.4809 7.4809 8.2944 8.2944 8.4433 8.4433 8.6885 8.6885 k = 0.5000 0.1987-0.0000 ( 3708 PWs) bands (ev): -21.5204 -21.5204 -21.5023 -21.5023 -8.0980 -8.0980 -8.0567 -8.0567 -6.1759 -6.1759 -6.0442 -6.0442 -5.9716 -5.9716 -5.8940 -5.8940 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0715 -1.0715 2.8106 2.8106 4.9550 4.9550 7.4743 7.4743 7.4809 7.4809 8.2944 8.2944 8.4433 8.4433 8.6885 8.6885 k = 0.4932 0.2158 0.0183 ( 3708 PWs) bands (ev): -21.5203 -21.5203 -21.5023 -21.5023 -8.0981 -8.0981 -8.0568 -8.0568 -6.1760 -6.1760 -6.0443 -6.0443 -5.9719 -5.9719 -5.8943 -5.8943 -1.7979 -1.7979 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0716 -1.0716 2.8121 2.8121 4.9575 4.9575 7.4748 7.4748 7.4817 7.4817 8.2963 8.2963 8.4429 8.4429 8.6869 8.6869 k = 0.4865 0.2328 0.0367 ( 3708 PWs) bands (ev): -21.5202 -21.5202 -21.5022 -21.5022 -8.0985 -8.0985 -8.0572 -8.0572 -6.1764 -6.1764 -6.0444 -6.0444 -5.9730 -5.9730 -5.8953 -5.8953 -1.7978 -1.7978 -1.7704 -1.7704 -1.1229 -1.1229 -1.0907 -1.0907 -1.0718 -1.0718 2.8164 2.8164 4.9650 4.9650 7.4759 7.4759 7.4846 7.4846 8.3018 8.3018 8.4416 8.4416 8.6816 8.6816 k = 0.4797 0.2498 0.0550 ( 3696 PWs) bands (ev): -21.5200 -21.5200 -21.5019 -21.5019 -8.0992 -8.0992 -8.0579 -8.0579 -6.1770 -6.1770 -6.0448 -6.0448 -5.9748 -5.9748 -5.8970 -5.8970 -1.7975 -1.7975 -1.7705 -1.7705 -1.1225 -1.1225 -1.0906 -1.0906 -1.0722 -1.0722 2.8236 2.8236 4.9775 4.9775 7.4767 7.4767 7.4902 7.4902 8.3110 8.3110 8.4394 8.4394 8.6706 8.6706 k = 0.4729 0.2669 0.0733 ( 3698 PWs) bands (ev): -21.5198 -21.5198 -21.5016 -21.5016 -8.1001 -8.1001 -8.0588 -8.0588 -6.1779 -6.1779 -6.0454 -6.0454 -5.9771 -5.9771 -5.8993 -5.8993 -1.7972 -1.7972 -1.7707 -1.7707 -1.1220 -1.1220 -1.0906 -1.0906 -1.0726 -1.0726 2.8336 2.8336 4.9949 4.9949 7.4771 7.4771 7.4983 7.4983 8.3236 8.3236 8.4364 8.4364 8.6521 8.6521 k = 0.4661 0.2839 0.0917 ( 3696 PWs) bands (ev): -21.5194 -21.5194 -21.5012 -21.5012 -8.1013 -8.1013 -8.0600 -8.0600 -6.1791 -6.1791 -6.0463 -6.0463 -5.9799 -5.9799 -5.9022 -5.9022 -1.7968 -1.7968 -1.7709 -1.7709 -1.1214 -1.1214 -1.0905 -1.0905 -1.0732 -1.0732 2.8464 2.8464 5.0171 5.0171 7.4769 7.4769 7.5085 7.5085 8.3395 8.3395 8.4327 8.4327 8.6255 8.6255 k = 0.4594 0.3010 0.1100 ( 3696 PWs) bands (ev): -21.5190 -21.5190 -21.5006 -21.5006 -8.1027 -8.1027 -8.0614 -8.0614 -6.1806 -6.1806 -6.0477 -6.0477 -5.9830 -5.9830 -5.9056 -5.9056 -1.7963 -1.7963 -1.7712 -1.7712 -1.1207 -1.1207 -1.0903 -1.0903 -1.0739 -1.0739 2.8619 2.8619 5.0440 5.0440 7.4759 7.4759 7.5203 7.5203 8.3582 8.3582 8.4285 8.4285 8.5919 8.5919 k = 0.4526 0.3180 0.1283 ( 3706 PWs) bands (ev): -21.5185 -21.5185 -21.5001 -21.5001 -8.1044 -8.1044 -8.0630 -8.0630 -6.1825 -6.1825 -6.0497 -6.0497 -5.9861 -5.9861 -5.9095 -5.9095 -1.7957 -1.7957 -1.7714 -1.7714 -1.1199 -1.1199 -1.0902 -1.0902 -1.0748 -1.0748 2.8800 2.8800 5.0755 5.0755 7.4737 7.4737 7.5333 7.5333 8.3785 8.3785 8.4247 8.4247 8.5533 8.5533 k = 0.4458 0.3350 0.1467 ( 3704 PWs) bands (ev): -21.5180 -21.5180 -21.4994 -21.4994 -8.1064 -8.1064 -8.0649 -8.0649 -6.1847 -6.1847 -6.0525 -6.0525 -5.9891 -5.9891 -5.9137 -5.9137 -1.7951 -1.7951 -1.7717 -1.7717 -1.1190 -1.1190 -1.0899 -1.0899 -1.0757 -1.0757 2.9006 2.9006 5.1115 5.1115 7.4697 7.4697 7.5470 7.5470 8.3946 8.3946 8.4264 8.4264 8.5125 8.5125 k = 0.4391 0.3521 0.1650 ( 3704 PWs) bands (ev): -21.5174 -21.5174 -21.4986 -21.4986 -8.1085 -8.1085 -8.0670 -8.0670 -6.1872 -6.1872 -6.0562 -6.0562 -5.9917 -5.9917 -5.9182 -5.9182 -1.7944 -1.7944 -1.7720 -1.7720 -1.1181 -1.1181 -1.0896 -1.0896 -1.0767 -1.0767 2.9237 2.9237 5.1517 5.1517 7.4631 7.4631 7.5609 7.5609 8.3946 8.3946 8.4428 8.4428 8.4738 8.4738 k = 0.4323 0.3691 0.1833 ( 3704 PWs) bands (ev): -21.5167 -21.5167 -21.4978 -21.4978 -8.1109 -8.1109 -8.0694 -8.0694 -6.1902 -6.1902 -6.0611 -6.0611 -5.9938 -5.9938 -5.9229 -5.9229 -1.7937 -1.7937 -1.7724 -1.7724 -1.1171 -1.1171 -1.0892 -1.0892 -1.0778 -1.0778 2.9490 2.9490 5.1960 5.1960 7.4528 7.4528 7.5743 7.5743 8.3824 8.3824 8.4332 8.4332 8.4760 8.4760 k = 0.4255 0.3862 0.2017 ( 3688 PWs) bands (ev): -21.5160 -21.5160 -21.4969 -21.4969 -8.1135 -8.1135 -8.0719 -8.0719 -6.1936 -6.1936 -6.0669 -6.0669 -5.9952 -5.9952 -5.9277 -5.9277 -1.7930 -1.7930 -1.7727 -1.7727 -1.1161 -1.1161 -1.0887 -1.0887 -1.0789 -1.0789 2.9765 2.9765 5.2443 5.2443 7.4377 7.4377 7.5870 7.5870 8.3596 8.3596 8.4102 8.4102 8.5066 8.5066 k = 0.4187 0.4032 0.2200 ( 3690 PWs) bands (ev): -21.5153 -21.5153 -21.4959 -21.4959 -8.1163 -8.1163 -8.0747 -8.0747 -6.1974 -6.1974 -6.0739 -6.0739 -5.9960 -5.9960 -5.9325 -5.9325 -1.7923 -1.7923 -1.7729 -1.7729 -1.1151 -1.1151 -1.0881 -1.0881 -1.0801 -1.0801 3.0061 3.0061 5.2962 5.2962 7.4165 7.4165 7.5985 7.5985 8.3310 8.3310 8.3956 8.3956 8.5400 8.5400 k = 0.4120 0.4202 0.2384 ( 3692 PWs) bands (ev): -21.5145 -21.5145 -21.4949 -21.4949 -8.1193 -8.1193 -8.0776 -8.0776 -6.2017 -6.2017 -6.0817 -6.0817 -5.9962 -5.9962 -5.9372 -5.9372 -1.7917 -1.7917 -1.7732 -1.7732 -1.1142 -1.1142 -1.0874 -1.0874 -1.0813 -1.0813 3.0375 3.0375 5.3516 5.3516 7.3880 7.3880 7.6087 7.6087 8.3039 8.3039 8.3846 8.3846 8.5747 8.5747 k = 0.4052 0.4373 0.2567 ( 3684 PWs) bands (ev): -21.5137 -21.5137 -21.4939 -21.4939 -8.1225 -8.1225 -8.0806 -8.0806 -6.2064 -6.2064 -6.0902 -6.0902 -5.9959 -5.9959 -5.9416 -5.9416 -1.7911 -1.7911 -1.7733 -1.7733 -1.1133 -1.1133 -1.0867 -1.0867 -1.0823 -1.0823 3.0707 3.0707 5.4102 5.4102 7.3514 7.3514 7.6176 7.6176 8.2818 8.2818 8.3749 8.3749 8.6098 8.6098 k = 0.3984 0.4543 0.2750 ( 3680 PWs) bands (ev): -21.5128 -21.5128 -21.4928 -21.4928 -8.1258 -8.1258 -8.0838 -8.0838 -6.2115 -6.2115 -6.0994 -6.0994 -5.9953 -5.9953 -5.9458 -5.9458 -1.7906 -1.7906 -1.7734 -1.7734 -1.1125 -1.1125 -1.0864 -1.0864 -1.0828 -1.0828 3.1056 3.1056 5.4719 5.4719 7.3063 7.3063 7.6252 7.6252 8.2655 8.2655 8.3659 8.3659 8.6446 8.6446 k = 0.3916 0.4713 0.2934 ( 3682 PWs) bands (ev): -21.5120 -21.5120 -21.4916 -21.4916 -8.1293 -8.1293 -8.0871 -8.0871 -6.2171 -6.2171 -6.1089 -6.1089 -5.9944 -5.9944 -5.9496 -5.9496 -1.7902 -1.7902 -1.7734 -1.7734 -1.1118 -1.1118 -1.0869 -1.0869 -1.0823 -1.0823 3.1419 3.1419 5.5362 5.5362 7.2531 7.2531 7.6315 7.6315 8.2549 8.2549 8.3575 8.3575 8.6782 8.6782 k = 0.3849 0.4884 0.3117 ( 3682 PWs) bands (ev): -21.5111 -21.5111 -21.4905 -21.4905 -8.1329 -8.1329 -8.0905 -8.0905 -6.2230 -6.2230 -6.1187 -6.1187 -5.9934 -5.9934 -5.9530 -5.9530 -1.7899 -1.7899 -1.7733 -1.7733 -1.1113 -1.1113 -1.0879 -1.0879 -1.0811 -1.0811 3.1795 3.1795 5.6031 5.6031 7.1925 7.1925 7.6366 7.6366 8.2492 8.2492 8.3496 8.3496 8.7096 8.7096 k = 0.3781 0.5054 0.3300 ( 3682 PWs) bands (ev): -21.5102 -21.5102 -21.4893 -21.4893 -8.1366 -8.1366 -8.0940 -8.0940 -6.2292 -6.2292 -6.1287 -6.1287 -5.9924 -5.9924 -5.9558 -5.9558 -1.7898 -1.7898 -1.7731 -1.7731 -1.1108 -1.1108 -1.0892 -1.0892 -1.0795 -1.0795 3.2182 3.2182 5.6722 5.6722 7.1253 7.1253 7.6405 7.6405 8.2474 8.2474 8.3425 8.3425 8.7381 8.7381 k = 0.3713 0.5225 0.3484 ( 3686 PWs) bands (ev): -21.5094 -21.5094 -21.4881 -21.4881 -8.1404 -8.1404 -8.0975 -8.0975 -6.2358 -6.2358 -6.1387 -6.1387 -5.9916 -5.9916 -5.9580 -5.9580 -1.7897 -1.7897 -1.7728 -1.7728 -1.1105 -1.1105 -1.0905 -1.0905 -1.0777 -1.0777 3.2579 3.2579 5.7433 5.7433 7.0528 7.0528 7.6432 7.6432 8.2486 8.2486 8.3364 8.3364 8.7627 8.7627 k = 0.3646 0.5395 0.3667 ( 3680 PWs) bands (ev): -21.5085 -21.5085 -21.4869 -21.4869 -8.1442 -8.1442 -8.1010 -8.1010 -6.2425 -6.2425 -6.1486 -6.1486 -5.9909 -5.9909 -5.9595 -5.9595 -1.7898 -1.7898 -1.7724 -1.7724 -1.1102 -1.1102 -1.0918 -1.0918 -1.0757 -1.0757 3.2985 3.2985 5.8161 5.8161 6.9759 6.9759 7.6446 7.6446 8.2519 8.2519 8.3315 8.3315 8.7824 8.7824 k = 0.3578 0.5565 0.3850 ( 3680 PWs) bands (ev): -21.5077 -21.5077 -21.4857 -21.4857 -8.1481 -8.1481 -8.1045 -8.1045 -6.2494 -6.2494 -6.1583 -6.1583 -5.9906 -5.9906 -5.9602 -5.9602 -1.7900 -1.7900 -1.7719 -1.7719 -1.1101 -1.1101 -1.0931 -1.0931 -1.0737 -1.0737 3.3396 3.3396 5.8903 5.8903 6.8956 6.8956 7.6448 7.6448 8.2568 8.2568 8.3281 8.3281 8.7965 8.7965 k = 0.3510 0.5736 0.4034 ( 3686 PWs) bands (ev): -21.5069 -21.5069 -21.4845 -21.4845 -8.1520 -8.1520 -8.1079 -8.1079 -6.2564 -6.2564 -6.1678 -6.1678 -5.9906 -5.9906 -5.9602 -5.9602 -1.7902 -1.7902 -1.7714 -1.7714 -1.1100 -1.1100 -1.0944 -1.0944 -1.0715 -1.0715 3.3812 3.3812 5.9656 5.9656 6.8127 6.8127 7.6439 7.6439 8.2628 8.2628 8.3263 8.3263 8.8041 8.8042 k = 0.3442 0.5906 0.4217 ( 3682 PWs) bands (ev): -21.5061 -21.5061 -21.4833 -21.4833 -8.1558 -8.1558 -8.1112 -8.1112 -6.2634 -6.2634 -6.1769 -6.1769 -5.9909 -5.9909 -5.9595 -5.9595 -1.7905 -1.7905 -1.7708 -1.7708 -1.1099 -1.1099 -1.0956 -1.0956 -1.0694 -1.0694 3.4230 3.4230 6.0419 6.0419 6.7281 6.7281 7.6419 7.6419 8.2695 8.2695 8.3267 8.3267 8.8049 8.8049 k = 0.3375 0.6076 0.4400 ( 3676 PWs) bands (ev): -21.5054 -21.5054 -21.4822 -21.4822 -8.1596 -8.1596 -8.1145 -8.1145 -6.2704 -6.2704 -6.1855 -6.1855 -5.9915 -5.9915 -5.9583 -5.9583 -1.7909 -1.7909 -1.7702 -1.7702 -1.1099 -1.1099 -1.0968 -1.0968 -1.0672 -1.0672 3.4649 3.4649 6.1187 6.1187 6.6425 6.6425 7.6390 7.6390 8.2766 8.2766 8.3293 8.3293 8.7984 8.7984 k = 0.3307 0.6247 0.4584 ( 3682 PWs) bands (ev): -21.5047 -21.5047 -21.4811 -21.4811 -8.1634 -8.1634 -8.1175 -8.1175 -6.2773 -6.2773 -6.1937 -6.1937 -5.9923 -5.9923 -5.9566 -5.9566 -1.7912 -1.7912 -1.7696 -1.7696 -1.1100 -1.1100 -1.0979 -1.0979 -1.0651 -1.0651 3.5065 3.5065 6.1956 6.1956 6.5567 6.5567 7.6354 7.6354 8.2841 8.2841 8.3345 8.3345 8.7845 8.7845 k = 0.3239 0.6417 0.4767 ( 3692 PWs) bands (ev): -21.5041 -21.5041 -21.4800 -21.4800 -8.1671 -8.1671 -8.1204 -8.1204 -6.2839 -6.2839 -6.2013 -6.2013 -5.9933 -5.9933 -5.9546 -5.9546 -1.7916 -1.7916 -1.7690 -1.7690 -1.1100 -1.1100 -1.0990 -1.0990 -1.0630 -1.0630 3.5476 3.5476 6.2717 6.2717 6.4719 6.4719 7.6316 7.6316 8.2921 8.2921 8.3421 8.3421 8.7635 8.7635 k = 0.3172 0.6588 0.4950 ( 3692 PWs) bands (ev): -21.5035 -21.5035 -21.4790 -21.4790 -8.1706 -8.1706 -8.1231 -8.1231 -6.2904 -6.2904 -6.2083 -6.2083 -5.9943 -5.9943 -5.9524 -5.9524 -1.7920 -1.7920 -1.7684 -1.7684 -1.1101 -1.1101 -1.0999 -1.0999 -1.0610 -1.0610 3.5880 3.5880 6.3385 6.3385 6.3971 6.3971 7.6277 7.6277 8.3005 8.3005 8.3520 8.3520 8.7357 8.7357 k = 0.3104 0.6758 0.5134 ( 3700 PWs) bands (ev): -21.5030 -21.5030 -21.4780 -21.4780 -8.1740 -8.1740 -8.1255 -8.1255 -6.2966 -6.2966 -6.2147 -6.2147 -5.9953 -5.9953 -5.9500 -5.9500 -1.7924 -1.7924 -1.7679 -1.7679 -1.1102 -1.1102 -1.1008 -1.1008 -1.0592 -1.0592 3.6272 3.6272 6.2946 6.2946 6.4340 6.4340 7.6241 7.6241 8.3095 8.3095 8.3638 8.3638 8.7018 8.7018 k = 0.3036 0.6928 0.5317 ( 3708 PWs) bands (ev): -21.5025 -21.5025 -21.4771 -21.4771 -8.1772 -8.1772 -8.1276 -8.1276 -6.3024 -6.3024 -6.2203 -6.2203 -5.9964 -5.9964 -5.9475 -5.9475 -1.7927 -1.7927 -1.7674 -1.7674 -1.1103 -1.1103 -1.1016 -1.1016 -1.0574 -1.0574 3.6650 3.6650 6.2148 6.2148 6.5079 6.5079 7.6211 7.6211 8.3188 8.3188 8.3771 8.3771 8.6630 8.6630 k = 0.2968 0.7099 0.5500 ( 3706 PWs) bands (ev): -21.5022 -21.5022 -21.4762 -21.4762 -8.1803 -8.1803 -8.1294 -8.1294 -6.3079 -6.3079 -6.2252 -6.2252 -5.9975 -5.9975 -5.9450 -5.9450 -1.7930 -1.7930 -1.7669 -1.7669 -1.1103 -1.1103 -1.1023 -1.1023 -1.0558 -1.0558 3.7009 3.7009 6.1358 6.1358 6.5827 6.5827 7.6191 7.6191 8.3277 8.3277 8.3914 8.3914 8.6212 8.6212 k = 0.2901 0.7269 0.5684 ( 3702 PWs) bands (ev): -21.5019 -21.5019 -21.4754 -21.4754 -8.1831 -8.1831 -8.1309 -8.1309 -6.3130 -6.3130 -6.2292 -6.2292 -5.9987 -5.9987 -5.9425 -5.9425 -1.7933 -1.7933 -1.7665 -1.7665 -1.1104 -1.1104 -1.1029 -1.1029 -1.0544 -1.0544 3.7345 3.7345 6.0596 6.0596 6.6568 6.6568 7.6183 7.6183 8.3343 8.3343 8.4058 8.4058 8.5795 8.5795 k = 0.2833 0.7440 0.5867 ( 3702 PWs) bands (ev): -21.5017 -21.5017 -21.4747 -21.4747 -8.1857 -8.1857 -8.1320 -8.1320 -6.3177 -6.3177 -6.2325 -6.2325 -5.9998 -5.9998 -5.9400 -5.9400 -1.7936 -1.7936 -1.7661 -1.7661 -1.1105 -1.1105 -1.1034 -1.1034 -1.0532 -1.0532 3.7651 3.7651 5.9872 5.9872 6.7297 6.7297 7.6189 7.6189 8.3340 8.3340 8.4186 8.4186 8.5447 8.5447 k = 0.2765 0.7610 0.6050 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4741 -21.4741 -8.1881 -8.1881 -8.1327 -8.1327 -6.3219 -6.3219 -6.2350 -6.2350 -6.0010 -6.0010 -5.9375 -5.9375 -1.7938 -1.7938 -1.7658 -1.7658 -1.1105 -1.1105 -1.1038 -1.1038 -1.0522 -1.0522 3.7923 3.7923 5.9193 5.9193 6.8010 6.8010 7.6212 7.6212 8.3188 8.3188 8.4281 8.4281 8.5269 8.5269 k = 0.2697 0.7780 0.6234 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4735 -21.4735 -8.1903 -8.1903 -8.1330 -8.1330 -6.3256 -6.3256 -6.2366 -6.2366 -6.0022 -6.0022 -5.9351 -5.9351 -1.7939 -1.7939 -1.7655 -1.7655 -1.1105 -1.1105 -1.1041 -1.1041 -1.0514 -1.0514 3.8155 3.8155 5.8567 5.8567 6.8707 6.8707 7.6252 7.6252 8.2832 8.2832 8.4357 8.4357 8.5306 8.5306 k = 0.2697 0.7780 0.6234 ( 3694 PWs) bands (ev): -21.5015 -21.5015 -21.4735 -21.4735 -8.1903 -8.1903 -8.1330 -8.1330 -6.3256 -6.3256 -6.2366 -6.2366 -6.0022 -6.0022 -5.9351 -5.9351 -1.7939 -1.7939 -1.7655 -1.7655 -1.1105 -1.1105 -1.1041 -1.1041 -1.0514 -1.0514 3.8155 3.8155 5.8567 5.8567 6.8707 6.8707 7.6252 7.6252 8.2832 8.2832 8.4357 8.4357 8.5306 8.5306 k = 0.2452 0.7735 0.6282 ( 3696 PWs) bands (ev): -21.5015 -21.5015 -21.4734 -21.4734 -8.1908 -8.1908 -8.1330 -8.1330 -6.3265 -6.3265 -6.2369 -6.2369 -6.0025 -6.0025 -5.9344 -5.9344 -1.7939 -1.7939 -1.7655 -1.7655 -1.1105 -1.1105 -1.1042 -1.1042 -1.0512 -1.0512 3.8210 3.8210 5.8398 5.8398 6.8901 6.8901 7.6270 7.6270 8.2720 8.2720 8.4380 8.4380 8.5323 8.5323 k = 0.2207 0.7690 0.6331 ( 3697 PWs) bands (ev): -21.5016 -21.5016 -21.4732 -21.4732 -8.1914 -8.1914 -8.1329 -8.1329 -6.3275 -6.3275 -6.2371 -6.2371 -6.0027 -6.0027 -5.9338 -5.9338 -1.7939 -1.7939 -1.7654 -1.7654 -1.1105 -1.1105 -1.1042 -1.1042 -1.0510 -1.0510 3.8263 3.8263 5.8215 5.8215 6.9113 6.9113 7.6298 7.6298 8.2625 8.2625 8.4401 8.4401 8.5313 8.5313 k = 0.1962 0.7645 0.6380 ( 3700 PWs) bands (ev): -21.5016 -21.5016 -21.4731 -21.4731 -8.1920 -8.1920 -8.1328 -8.1328 -6.3284 -6.3284 -6.2373 -6.2373 -6.0028 -6.0028 -5.9332 -5.9332 -1.7940 -1.7940 -1.7654 -1.7654 -1.1105 -1.1105 -1.1043 -1.1043 -1.0509 -1.0509 3.8314 3.8314 5.8027 5.8027 6.9330 6.9330 7.6336 7.6336 8.2553 8.2553 8.4407 8.4407 8.5286 8.5286 k = 0.1717 0.7600 0.6428 ( 3708 PWs) bands (ev): -21.5017 -21.5017 -21.4729 -21.4729 -8.1926 -8.1926 -8.1326 -8.1326 -6.3293 -6.3293 -6.2374 -6.2374 -6.0029 -6.0029 -5.9326 -5.9326 -1.7940 -1.7940 -1.7653 -1.7653 -1.1105 -1.1105 -1.1043 -1.1043 -1.0507 -1.0507 3.8363 3.8363 5.7842 5.7842 6.9542 6.9542 7.6383 7.6383 8.2510 8.2510 8.4379 8.4379 8.5257 8.5257 k = 0.1471 0.7554 0.6477 ( 3707 PWs) bands (ev): -21.5017 -21.5017 -21.4728 -21.4728 -8.1932 -8.1932 -8.1324 -8.1324 -6.3302 -6.3302 -6.2376 -6.2376 -6.0029 -6.0029 -5.9321 -5.9321 -1.7940 -1.7940 -1.7653 -1.7653 -1.1105 -1.1105 -1.1043 -1.1043 -1.0506 -1.0506 3.8407 3.8407 5.7668 5.7668 6.9739 6.9739 7.6436 7.6436 8.2498 8.2498 8.4303 8.4303 8.5244 8.5244 k = 0.1226 0.7509 0.6525 ( 3710 PWs) bands (ev): -21.5018 -21.5018 -21.4727 -21.4727 -8.1937 -8.1937 -8.1322 -8.1322 -6.3309 -6.3309 -6.2377 -6.2377 -6.0028 -6.0028 -5.9316 -5.9316 -1.7940 -1.7940 -1.7652 -1.7652 -1.1105 -1.1105 -1.1043 -1.1043 -1.0505 -1.0505 3.8446 3.8446 5.7510 5.7510 6.9916 6.9916 7.6492 7.6492 8.2521 8.2521 8.4176 8.4176 8.5252 8.5252 k = 0.0981 0.7464 0.6574 ( 3704 PWs) bands (ev): -21.5018 -21.5018 -21.4726 -21.4726 -8.1941 -8.1941 -8.1320 -8.1320 -6.3316 -6.3316 -6.2378 -6.2378 -6.0028 -6.0028 -5.9313 -5.9313 -1.7940 -1.7940 -1.7652 -1.7652 -1.1105 -1.1105 -1.1044 -1.1044 -1.0504 -1.0504 3.8480 3.8480 5.7373 5.7373 7.0066 7.0066 7.6547 7.6547 8.2578 8.2578 8.4006 8.4006 8.5276 8.5276 k = 0.0736 0.7419 0.6623 ( 3708 PWs) bands (ev): -21.5019 -21.5019 -21.4725 -21.4725 -8.1945 -8.1945 -8.1319 -8.1319 -6.3321 -6.3321 -6.2379 -6.2379 -6.0027 -6.0027 -5.9310 -5.9310 -1.7940 -1.7940 -1.7652 -1.7652 -1.1105 -1.1105 -1.1044 -1.1044 -1.0504 -1.0504 3.8507 3.8507 5.7263 5.7263 7.0185 7.0185 7.6597 7.6597 8.2671 8.2671 8.3808 8.3808 8.5306 8.5306 k = 0.0490 0.7374 0.6671 ( 3708 PWs) bands (ev): -21.5019 -21.5019 -21.4724 -21.4724 -8.1947 -8.1947 -8.1317 -8.1317 -6.3324 -6.3324 -6.2380 -6.2380 -6.0026 -6.0026 -5.9308 -5.9308 -1.7940 -1.7940 -1.7652 -1.7652 -1.1105 -1.1105 -1.1044 -1.1044 -1.0503 -1.0503 3.8527 3.8527 5.7182 5.7182 7.0272 7.0272 7.6636 7.6636 8.2797 8.2797 8.3599 8.3599 8.5333 8.5333 k = 0.0245 0.7329 0.6720 ( 3710 PWs) bands (ev): -21.5019 -21.5019 -21.4724 -21.4724 -8.1949 -8.1949 -8.1317 -8.1317 -6.3327 -6.3327 -6.2380 -6.2380 -6.0026 -6.0026 -5.9307 -5.9307 -1.7940 -1.7940 -1.7651 -1.7651 -1.1105 -1.1105 -1.1044 -1.1044 -1.0503 -1.0503 3.8539 3.8539 5.7132 5.7132 7.0325 7.0325 7.6661 7.6661 8.2944 8.2944 8.3397 8.3397 8.5351 8.5351 k = 0.0000 0.7283 0.6768 ( 3716 PWs) bands (ev): -21.5019 -21.5019 -21.4724 -21.4724 -8.1949 -8.1949 -8.1316 -8.1316 -6.3327 -6.3327 -6.2380 -6.2380 -6.0026 -6.0026 -5.9306 -5.9306 -1.7940 -1.7940 -1.7651 -1.7651 -1.1105 -1.1105 -1.1044 -1.1044 -1.0503 -1.0503 3.8543 3.8543 5.7116 5.7116 7.0342 7.0342 7.6670 7.6670 8.3049 8.3049 8.3274 8.3274 8.5358 8.5358 k = 0.0000 0.7283 0.6768 ( 3716 PWs) bands (ev): -21.5019 -21.5019 -21.4724 -21.4724 -8.1949 -8.1949 -8.1316 -8.1316 -6.3327 -6.3327 -6.2380 -6.2380 -6.0026 -6.0026 -5.9306 -5.9306 -1.7940 -1.7940 -1.7651 -1.7651 -1.1105 -1.1105 -1.1044 -1.1044 -1.0503 -1.0503 3.8543 3.8543 5.7116 5.7116 7.0342 7.0342 7.6670 7.6670 8.3049 8.3049 8.3274 8.3274 8.5358 8.5358 k = 0.0068 0.7113 0.6951 ( 3710 PWs) bands (ev): -21.5019 -21.5019 -21.4723 -21.4723 -8.1950 -8.1950 -8.1317 -8.1317 -6.3327 -6.3327 -6.2380 -6.2380 -6.0031 -6.0031 -5.9310 -5.9310 -1.7939 -1.7939 -1.7651 -1.7651 -1.1104 -1.1104 -1.1044 -1.1044 -1.0503 -1.0503 3.8548 3.8548 5.7139 5.7139 7.0347 7.0347 7.6648 7.6648 8.3002 8.3002 8.3261 8.3261 8.5357 8.5357 k = 0.0135 0.6943 0.7134 ( 3704 PWs) bands (ev): -21.5018 -21.5018 -21.4722 -21.4722 -8.1953 -8.1953 -8.1320 -8.1320 -6.3325 -6.3325 -6.2381 -6.2381 -6.0048 -6.0048 -5.9320 -5.9320 -1.7937 -1.7937 -1.7650 -1.7650 -1.1101 -1.1101 -1.1044 -1.1044 -1.0502 -1.0502 3.8563 3.8563 5.7207 5.7207 7.0362 7.0362 7.6581 7.6581 8.2868 8.2868 8.3220 8.3220 8.5359 8.5359 k = 0.0203 0.6773 0.7317 ( 3702 PWs) bands (ev): -21.5015 -21.5015 -21.4720 -21.4720 -8.1957 -8.1957 -8.1325 -8.1325 -6.3321 -6.3321 -6.2383 -6.2383 -6.0075 -6.0075 -5.9338 -5.9338 -1.7933 -1.7933 -1.7648 -1.7648 -1.1095 -1.1095 -1.1044 -1.1044 -1.0501 -1.0501 3.8588 3.8588 5.7320 5.7320 7.0384 7.0384 7.6467 7.6467 8.2660 8.2660 8.3146 8.3146 8.5369 8.5369 k = 0.0270 0.6603 0.7500 ( 3702 PWs) bands (ev): -21.5013 -21.5013 -21.4717 -21.4717 -8.1963 -8.1963 -8.1331 -8.1331 -6.3316 -6.3316 -6.2386 -6.2386 -6.0113 -6.0113 -5.9362 -5.9362 -1.7928 -1.7928 -1.7646 -1.7646 -1.1087 -1.1087 -1.1044 -1.1044 -1.0499 -1.0499 3.8623 3.8623 5.7476 5.7476 7.0409 7.0409 7.6306 7.6306 8.2386 8.2386 8.3047 8.3047 8.5397 8.5397 k = 0.0338 0.6434 0.7683 ( 3706 PWs) bands (ev): -21.5009 -21.5009 -21.4713 -21.4713 -8.1971 -8.1971 -8.1339 -8.1339 -6.3310 -6.3310 -6.2389 -6.2389 -6.0161 -6.0161 -5.9392 -5.9392 -1.7921 -1.7921 -1.7642 -1.7642 -1.1077 -1.1077 -1.1043 -1.1043 -1.0496 -1.0496 3.8668 3.8668 5.7674 5.7674 7.0431 7.0431 7.6094 7.6094 8.2056 8.2056 8.2935 8.2935 8.5452 8.5452 k = 0.0405 0.6264 0.7866 ( 3702 PWs) bands (ev): -21.5004 -21.5004 -21.4709 -21.4709 -8.1980 -8.1980 -8.1349 -8.1349 -6.3302 -6.3302 -6.2394 -6.2394 -6.0219 -6.0219 -5.9428 -5.9428 -1.7913 -1.7913 -1.7638 -1.7638 -1.1067 -1.1067 -1.1041 -1.1041 -1.0493 -1.0493 3.8722 3.8722 5.7913 5.7913 7.0444 7.0444 7.5830 7.5830 8.1679 8.1679 8.2825 8.2825 8.5541 8.5541 k = 0.0473 0.6094 0.8049 ( 3702 PWs) bands (ev): -21.4999 -21.4999 -21.4704 -21.4704 -8.1991 -8.1991 -8.1360 -8.1360 -6.3294 -6.3294 -6.2400 -6.2400 -6.0286 -6.0286 -5.9469 -5.9469 -1.7903 -1.7903 -1.7634 -1.7634 -1.1060 -1.1060 -1.1034 -1.1034 -1.0490 -1.0490 3.8786 3.8786 5.8188 5.8188 7.0440 7.0440 7.5516 7.5516 8.1267 8.1267 8.2729 8.2729 8.5670 8.5670 k = 0.0541 0.5924 0.8232 ( 3702 PWs) bands (ev): -21.4993 -21.4993 -21.4698 -21.4698 -8.2004 -8.2004 -8.1374 -8.1374 -6.3284 -6.3284 -6.2407 -6.2407 -6.0362 -6.0362 -5.9514 -5.9514 -1.7892 -1.7892 -1.7629 -1.7629 -1.1057 -1.1057 -1.1021 -1.1021 -1.0486 -1.0486 3.8858 3.8858 5.8497 5.8497 7.0411 7.0411 7.5150 7.5150 8.0831 8.0831 8.2659 8.2659 8.5843 8.5843 k = 0.0608 0.5754 0.8415 ( 3708 PWs) bands (ev): -21.4987 -21.4987 -21.4691 -21.4691 -8.2018 -8.2018 -8.1389 -8.1389 -6.3273 -6.3273 -6.2416 -6.2416 -6.0446 -6.0446 -5.9563 -5.9563 -1.7880 -1.7880 -1.7623 -1.7623 -1.1056 -1.1056 -1.1003 -1.1003 -1.0481 -1.0481 3.8940 3.8940 5.8837 5.8837 7.0351 7.0351 7.4738 7.4738 8.0382 8.0382 8.2623 8.2623 8.6062 8.6062 k = 0.0676 0.5584 0.8598 ( 3708 PWs) bands (ev): -21.4979 -21.4979 -21.4684 -21.4684 -8.2034 -8.2034 -8.1405 -8.1405 -6.3261 -6.3261 -6.2427 -6.2427 -6.0536 -6.0536 -5.9615 -5.9615 -1.7867 -1.7867 -1.7617 -1.7617 -1.1057 -1.1057 -1.0983 -1.0983 -1.0476 -1.0476 3.9031 3.9031 5.9203 5.9203 7.0255 7.0255 7.4283 7.4283 7.9930 7.9930 8.2626 8.2626 8.6326 8.6326 k = 0.0743 0.5414 0.8781 ( 3708 PWs) bands (ev): -21.4972 -21.4972 -21.4677 -21.4677 -8.2051 -8.2051 -8.1423 -8.1423 -6.3249 -6.3249 -6.2440 -6.2440 -6.0633 -6.0633 -5.9668 -5.9668 -1.7853 -1.7853 -1.7611 -1.7611 -1.1058 -1.1058 -1.0961 -1.0961 -1.0470 -1.0470 3.9129 3.9129 5.9590 5.9590 7.0118 7.0118 7.3792 7.3792 7.9483 7.9483 8.2669 8.2669 8.6635 8.6635 k = 0.0811 0.5244 0.8964 ( 3714 PWs) bands (ev): -21.4963 -21.4963 -21.4668 -21.4668 -8.2070 -8.2070 -8.1443 -8.1443 -6.3235 -6.3235 -6.2456 -6.2456 -6.0735 -6.0735 -5.9723 -5.9723 -1.7838 -1.7838 -1.7604 -1.7604 -1.1060 -1.1060 -1.0937 -1.0937 -1.0463 -1.0463 3.9236 3.9236 5.9993 5.9993 6.9939 6.9939 7.3271 7.3271 7.9052 7.9052 8.2750 8.2750 8.6985 8.6985 k = 0.0878 0.5074 0.9147 ( 3710 PWs) bands (ev): -21.4955 -21.4955 -21.4660 -21.4660 -8.2089 -8.2089 -8.1463 -8.1463 -6.3221 -6.3221 -6.2474 -6.2474 -6.0842 -6.0842 -5.9777 -5.9777 -1.7823 -1.7823 -1.7597 -1.7597 -1.1062 -1.1062 -1.0912 -1.0912 -1.0456 -1.0456 3.9350 3.9350 6.0405 6.0405 6.9720 6.9720 7.2727 7.2727 7.8643 7.8643 8.2862 8.2862 8.7372 8.7372 k = 0.0946 0.4904 0.9329 ( 3710 PWs) bands (ev): -21.4945 -21.4945 -21.4651 -21.4651 -8.2110 -8.2110 -8.1486 -8.1486 -6.3207 -6.3207 -6.2495 -6.2495 -6.0953 -6.0953 -5.9831 -5.9831 -1.7807 -1.7807 -1.7590 -1.7590 -1.1064 -1.1064 -1.0887 -1.0887 -1.0448 -1.0448 3.9470 3.9470 6.0821 6.0821 6.9463 6.9463 7.2166 7.2166 7.8263 7.8263 8.2996 8.2996 8.7791 8.7791 k = 0.1014 0.4734 0.9512 ( 3710 PWs) bands (ev): -21.4936 -21.4936 -21.4641 -21.4641 -8.2132 -8.2132 -8.1509 -8.1509 -6.3193 -6.3193 -6.2519 -6.2519 -6.1066 -6.1066 -5.9883 -5.9883 -1.7791 -1.7791 -1.7583 -1.7583 -1.1067 -1.1067 -1.0861 -1.0861 -1.0439 -1.0439 3.9597 3.9597 6.1233 6.1233 6.9174 6.9174 7.1596 7.1596 7.7922 7.7922 8.3143 8.3143 8.8233 8.8233 k = 0.1081 0.4564 0.9695 ( 3710 PWs) bands (ev): -21.4926 -21.4926 -21.4632 -21.4632 -8.2155 -8.2155 -8.1533 -8.1533 -6.3179 -6.3179 -6.2546 -6.2546 -6.1181 -6.1181 -5.9933 -5.9933 -1.7774 -1.7774 -1.7575 -1.7575 -1.1069 -1.1069 -1.0834 -1.0834 -1.0429 -1.0429 3.9730 3.9730 6.1633 6.1633 6.8857 6.8857 7.1023 7.1023 7.7627 7.7627 8.3293 8.3293 8.8691 8.8691 k = 0.1149 0.4394 0.9878 ( 3714 PWs) bands (ev): -21.4917 -21.4917 -21.4622 -21.4622 -8.2179 -8.2179 -8.1558 -8.1558 -6.3165 -6.3165 -6.2574 -6.2574 -6.1297 -6.1297 -5.9979 -5.9979 -1.7757 -1.7757 -1.7567 -1.7567 -1.1072 -1.1072 -1.0808 -1.0808 -1.0419 -1.0419 3.9867 3.9867 6.2012 6.2012 6.8520 6.8520 7.0451 7.0451 7.7387 7.7387 8.3439 8.3439 8.9153 8.9153 k = 0.1216 0.4224 1.0061 ( 3710 PWs) bands (ev): -21.4907 -21.4907 -21.4612 -21.4612 -8.2203 -8.2203 -8.1584 -8.1584 -6.3152 -6.3152 -6.2606 -6.2606 -6.1413 -6.1413 -6.0023 -6.0023 -1.7740 -1.7740 -1.7560 -1.7560 -1.1074 -1.1074 -1.0782 -1.0782 -1.0407 -1.0407 4.0008 4.0008 6.2363 6.2363 6.8166 6.8166 6.9886 6.9886 7.7208 7.7208 8.3572 8.3572 8.9606 8.9606 k = 0.1284 0.4054 1.0244 ( 3710 PWs) bands (ev): -21.4896 -21.4896 -21.4602 -21.4602 -8.2227 -8.2227 -8.1610 -8.1610 -6.3140 -6.3140 -6.2638 -6.2638 -6.1528 -6.1528 -6.0063 -6.0063 -1.7724 -1.7724 -1.7552 -1.7552 -1.1077 -1.1077 -1.0756 -1.0756 -1.0394 -1.0394 4.0152 4.0152 6.2679 6.2679 6.7804 6.7804 6.9333 6.9333 7.7098 7.7098 8.3690 8.3690 9.0035 9.0035 k = 0.1351 0.3884 1.0427 ( 3712 PWs) bands (ev): -21.4887 -21.4887 -21.4592 -21.4592 -8.2252 -8.2252 -8.1637 -8.1637 -6.3130 -6.3130 -6.2672 -6.2672 -6.1642 -6.1642 -6.0099 -6.0099 -1.7708 -1.7708 -1.7544 -1.7544 -1.1080 -1.1080 -1.0732 -1.0732 -1.0380 -1.0380 4.0299 4.0299 6.2953 6.2953 6.7437 6.7437 6.8794 6.8794 7.7063 7.7063 8.3789 8.3789 9.0425 9.0425 k = 0.1419 0.3714 1.0610 ( 3710 PWs) bands (ev): -21.4877 -21.4877 -21.4583 -21.4583 -8.2277 -8.2277 -8.1664 -8.1664 -6.3122 -6.3122 -6.2705 -6.2705 -6.1754 -6.1754 -6.0131 -6.0131 -1.7692 -1.7692 -1.7536 -1.7536 -1.1083 -1.1083 -1.0709 -1.0709 -1.0366 -1.0366 4.0447 4.0447 6.3179 6.3179 6.7071 6.7071 6.8275 6.8275 7.7108 7.7108 8.3869 8.3869 9.0761 9.0761 k = 0.1486 0.3544 1.0793 ( 3708 PWs) bands (ev): -21.4867 -21.4867 -21.4573 -21.4573 -8.2302 -8.2302 -8.1691 -8.1691 -6.3118 -6.3118 -6.2737 -6.2737 -6.1862 -6.1862 -6.0159 -6.0159 -1.7677 -1.7677 -1.7528 -1.7528 -1.1085 -1.1085 -1.0688 -1.0688 -1.0350 -1.0350 4.0595 4.0595 6.3356 6.3356 6.6710 6.6710 6.7776 6.7776 7.7233 7.7233 8.3931 8.3931 9.1027 9.1027 k = 0.1554 0.3374 1.0976 ( 3714 PWs) bands (ev): -21.4858 -21.4858 -21.4564 -21.4564 -8.2326 -8.2326 -8.1717 -8.1717 -6.3117 -6.3117 -6.2766 -6.2766 -6.1966 -6.1966 -6.0184 -6.0184 -1.7663 -1.7663 -1.7520 -1.7520 -1.1088 -1.1088 -1.0668 -1.0668 -1.0333 -1.0333 4.0741 4.0741 6.3484 6.3484 6.6357 6.6357 6.7303 6.7303 7.7438 7.7438 8.3976 8.3976 9.1212 9.1212 k = 0.1622 0.3204 1.1159 ( 3714 PWs) bands (ev): -21.4848 -21.4848 -21.4555 -21.4555 -8.2350 -8.2350 -8.1743 -8.1743 -6.3122 -6.3122 -6.2790 -6.2790 -6.2066 -6.2066 -6.0204 -6.0204 -1.7649 -1.7649 -1.7512 -1.7512 -1.1091 -1.1091 -1.0650 -1.0650 -1.0316 -1.0316 4.0886 4.0886 6.3564 6.3564 6.6018 6.6018 6.6855 6.6855 7.7720 7.7720 8.4008 8.4008 9.1308 9.1308 k = 0.1689 0.3034 1.1342 ( 3708 PWs) bands (ev): -21.4840 -21.4840 -21.4546 -21.4546 -8.2374 -8.2374 -8.1769 -8.1769 -6.3132 -6.3132 -6.2810 -6.2810 -6.2161 -6.2161 -6.0222 -6.0222 -1.7637 -1.7637 -1.7504 -1.7504 -1.1093 -1.1093 -1.0634 -1.0634 -1.0298 -1.0298 4.1027 4.1027 6.3601 6.3601 6.5694 6.5694 6.6437 6.6437 7.8072 7.8072 8.4029 8.4029 9.1310 9.1310 k = 0.1757 0.2864 1.1525 ( 3710 PWs) bands (ev): -21.4831 -21.4831 -21.4538 -21.4538 -8.2396 -8.2396 -8.1793 -8.1793 -6.3147 -6.3147 -6.2824 -6.2824 -6.2250 -6.2250 -6.0236 -6.0236 -1.7626 -1.7626 -1.7496 -1.7496 -1.1095 -1.1095 -1.0620 -1.0620 -1.0280 -1.0280 4.1163 4.1163 6.3601 6.3601 6.5390 6.5390 6.6048 6.6048 7.8489 7.8489 8.4041 8.4041 9.1221 9.1221 k = 0.1824 0.2694 1.1708 ( 3712 PWs) bands (ev): -21.4823 -21.4823 -21.4530 -21.4530 -8.2417 -8.2417 -8.1816 -8.1816 -6.3168 -6.3168 -6.2832 -6.2832 -6.2333 -6.2333 -6.0248 -6.0248 -1.7615 -1.7615 -1.7488 -1.7488 -1.1098 -1.1098 -1.0607 -1.0607 -1.0262 -1.0262 4.1294 4.1294 6.3570 6.3570 6.5108 6.5108 6.5691 6.5691 7.8960 7.8960 8.4047 8.4047 9.1044 9.1044 k = 0.1892 0.2524 1.1890 ( 3716 PWs) bands (ev): -21.4816 -21.4816 -21.4523 -21.4523 -8.2437 -8.2437 -8.1838 -8.1838 -6.3191 -6.3191 -6.2836 -6.2836 -6.2410 -6.2410 -6.0257 -6.0257 -1.7606 -1.7606 -1.7480 -1.7480 -1.1100 -1.1100 -1.0596 -1.0596 -1.0245 -1.0245 4.1416 4.1416 6.3514 6.3514 6.4851 6.4851 6.5366 6.5366 7.9478 7.9478 8.4049 8.4049 9.0787 9.0787 k = 0.1959 0.2354 1.2073 ( 3724 PWs) bands (ev): -21.4810 -21.4810 -21.4516 -21.4516 -8.2455 -8.2455 -8.1858 -8.1858 -6.3216 -6.3216 -6.2836 -6.2836 -6.2480 -6.2480 -6.0265 -6.0265 -1.7598 -1.7598 -1.7473 -1.7473 -1.1102 -1.1102 -1.0587 -1.0587 -1.0229 -1.0229 4.1531 4.1531 6.3441 6.3441 6.4621 6.4621 6.5073 6.5073 8.0033 8.0033 8.4050 8.4050 9.0460 9.0460 k = 0.2027 0.2184 1.2256 ( 3718 PWs) bands (ev): -21.4804 -21.4804 -21.4510 -21.4510 -8.2472 -8.2472 -8.1876 -8.1876 -6.3241 -6.3241 -6.2834 -6.2834 -6.2543 -6.2543 -6.0270 -6.0270 -1.7592 -1.7592 -1.7467 -1.7467 -1.1103 -1.1103 -1.0579 -1.0579 -1.0213 -1.0213 4.1635 4.1635 6.3357 6.3357 6.4421 6.4421 6.4813 6.4813 8.0615 8.0615 8.4051 8.4051 9.0073 9.0073 k = 0.2095 0.2014 1.2439 ( 3716 PWs) bands (ev): -21.4798 -21.4798 -21.4505 -21.4505 -8.2487 -8.2487 -8.1893 -8.1893 -6.3265 -6.3265 -6.2831 -6.2831 -6.2598 -6.2598 -6.0275 -6.0275 -1.7586 -1.7586 -1.7461 -1.7461 -1.1105 -1.1105 -1.0572 -1.0572 -1.0200 -1.0200 4.1728 4.1728 6.3268 6.3268 6.4251 6.4251 6.4586 6.4586 8.1213 8.1213 8.4055 8.4055 8.9641 8.9641 k = 0.2162 0.1844 1.2622 ( 3714 PWs) bands (ev): -21.4794 -21.4794 -21.4500 -21.4500 -8.2500 -8.2500 -8.1907 -8.1907 -6.3286 -6.3286 -6.2827 -6.2827 -6.2646 -6.2646 -6.0278 -6.0278 -1.7581 -1.7581 -1.7455 -1.7455 -1.1106 -1.1106 -1.0567 -1.0567 -1.0187 -1.0187 4.1808 4.1808 6.3180 6.3180 6.4112 6.4112 6.4392 6.4392 8.1816 8.1816 8.4062 8.4062 8.9175 8.9175 k = 0.2230 0.1674 1.2805 ( 3712 PWs) bands (ev): -21.4790 -21.4790 -21.4497 -21.4497 -8.2510 -8.2510 -8.1918 -8.1918 -6.3304 -6.3304 -6.2822 -6.2822 -6.2686 -6.2686 -6.0280 -6.0280 -1.7577 -1.7577 -1.7451 -1.7451 -1.1107 -1.1107 -1.0563 -1.0563 -1.0177 -1.0177 4.1876 4.1876 6.3099 6.3099 6.4004 6.4004 6.4229 6.4229 8.2406 8.2406 8.4075 8.4075 8.8690 8.8690 k = 0.2297 0.1504 1.2988 ( 3710 PWs) bands (ev): -21.4787 -21.4787 -21.4494 -21.4494 -8.2519 -8.2519 -8.1928 -8.1928 -6.3319 -6.3319 -6.2817 -6.2817 -6.2719 -6.2719 -6.0282 -6.0282 -1.7574 -1.7574 -1.7447 -1.7447 -1.1108 -1.1108 -1.0559 -1.0559 -1.0169 -1.0169 4.1929 4.1929 6.3030 6.3030 6.3926 6.3926 6.4098 6.4098 8.2954 8.2954 8.4101 8.4101 8.8209 8.8209 k = 0.2365 0.1334 1.3171 ( 3706 PWs) bands (ev): -21.4785 -21.4785 -21.4492 -21.4492 -8.2525 -8.2525 -8.1934 -8.1934 -6.3330 -6.3330 -6.2810 -6.2810 -6.2745 -6.2745 -6.0283 -6.0283 -1.7572 -1.7572 -1.7445 -1.7445 -1.1108 -1.1108 -1.0557 -1.0557 -1.0163 -1.0163 4.1968 4.1968 6.2978 6.2978 6.3877 6.3877 6.3999 6.3999 8.3407 8.3407 8.4154 8.4154 8.7768 8.7768 k = 0.2432 0.1164 1.3354 ( 3710 PWs) bands (ev): -21.4784 -21.4784 -21.4490 -21.4490 -8.2528 -8.2528 -8.1938 -8.1938 -6.3337 -6.3337 -6.2804 -6.2804 -6.2763 -6.2763 -6.0283 -6.0283 -1.7571 -1.7571 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0160 -1.0160 4.1991 4.1991 6.2946 6.2946 6.3854 6.3854 6.3934 6.3934 8.3680 8.3680 8.4253 8.4253 8.7435 8.7435 k = 0.2500 0.0994 1.3537 ( 3712 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3339 -6.3339 -6.2800 -6.2800 -6.2771 -6.2771 -6.0283 -6.0283 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1999 4.1999 6.2934 6.2934 6.3849 6.3849 6.3909 6.3909 8.3758 8.3758 8.4317 8.4317 8.7305 8.7305 k = 0.2500 0.0994 1.3537 ( 3712 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3339 -6.3339 -6.2800 -6.2800 -6.2771 -6.2771 -6.0283 -6.0283 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1999 4.1999 6.2934 6.2934 6.3849 6.3849 6.3909 6.3909 8.3758 8.3758 8.4317 8.4317 8.7305 8.7305 k = 0.2708 0.1076 1.3448 ( 3710 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2529 -8.2529 -8.1939 -8.1939 -6.3338 -6.3338 -6.2814 -6.2814 -6.2758 -6.2758 -6.0283 -6.0283 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0159 -1.0159 4.1998 4.1998 6.2932 6.2932 6.3701 6.3701 6.4078 6.4078 8.3441 8.3441 8.4625 8.4625 8.6964 8.6964 k = 0.2917 0.1159 1.3359 ( 3707 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2529 -8.2529 -8.1939 -8.1939 -6.3334 -6.3334 -6.2839 -6.2839 -6.2734 -6.2734 -6.0284 -6.0284 -1.7571 -1.7571 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0159 -1.0159 4.1994 4.1994 6.2921 6.2921 6.3560 6.3560 6.4283 6.4283 8.2940 8.2940 8.5106 8.5106 8.6306 8.6306 k = 0.3125 0.1242 1.3270 ( 3697 PWs) bands (ev): -21.4784 -21.4784 -21.4490 -21.4490 -8.2528 -8.2528 -8.1938 -8.1938 -6.3328 -6.3328 -6.2864 -6.2864 -6.2711 -6.2711 -6.0284 -6.0284 -1.7571 -1.7571 -1.7443 -1.7443 -1.1109 -1.1109 -1.0556 -1.0556 -1.0160 -1.0160 4.1989 4.1989 6.2893 6.2893 6.3461 6.3461 6.4493 6.4493 8.2427 8.2427 8.5542 8.5542 8.5672 8.5672 k = 0.3333 0.1325 1.3180 ( 3695 PWs) bands (ev): -21.4784 -21.4784 -21.4491 -21.4491 -8.2527 -8.2527 -8.1937 -8.1937 -6.3319 -6.3319 -6.2890 -6.2890 -6.2688 -6.2688 -6.0284 -6.0284 -1.7571 -1.7571 -1.7444 -1.7444 -1.1109 -1.1109 -1.0556 -1.0556 -1.0161 -1.0161 4.1982 4.1982 6.2840 6.2840 6.3416 6.3416 6.4698 6.4698 8.1928 8.1928 8.4963 8.4963 8.6083 8.6083 k = 0.3542 0.1408 1.3091 ( 3694 PWs) bands (ev): -21.4784 -21.4784 -21.4491 -21.4491 -8.2526 -8.2526 -8.1936 -8.1936 -6.3309 -6.3309 -6.2914 -6.2914 -6.2667 -6.2667 -6.0285 -6.0285 -1.7572 -1.7572 -1.7444 -1.7444 -1.1109 -1.1109 -1.0556 -1.0556 -1.0162 -1.0162 4.1973 4.1973 6.2767 6.2767 6.3419 6.3419 6.4891 6.4891 8.1462 8.1462 8.4386 8.4386 8.6531 8.6531 k = 0.3750 0.1491 1.3002 ( 3695 PWs) bands (ev): -21.4785 -21.4785 -21.4492 -21.4492 -8.2524 -8.2524 -8.1935 -8.1935 -6.3297 -6.3297 -6.2937 -6.2937 -6.2647 -6.2647 -6.0286 -6.0286 -1.7572 -1.7572 -1.7445 -1.7445 -1.1108 -1.1108 -1.0557 -1.0557 -1.0163 -1.0163 4.1964 4.1964 6.2690 6.2690 6.3454 6.3454 6.5064 6.5064 8.1040 8.1040 8.3885 8.3885 8.6942 8.6942 k = 0.3958 0.1573 1.2913 ( 3696 PWs) bands (ev): -21.4785 -21.4785 -21.4493 -21.4493 -8.2521 -8.2521 -8.1933 -8.1933 -6.3284 -6.3284 -6.2957 -6.2957 -6.2629 -6.2629 -6.0287 -6.0287 -1.7573 -1.7573 -1.7445 -1.7445 -1.1108 -1.1108 -1.0558 -1.0558 -1.0165 -1.0165 4.1954 4.1954 6.2620 6.2620 6.3508 6.3508 6.5210 6.5210 8.0673 8.0673 8.3467 8.3467 8.7305 8.7305 k = 0.4167 0.1656 1.2824 ( 3705 PWs) bands (ev): -21.4786 -21.4786 -21.4494 -21.4494 -8.2519 -8.2519 -8.1931 -8.1931 -6.3270 -6.3270 -6.2974 -6.2974 -6.2613 -6.2613 -6.0288 -6.0288 -1.7573 -1.7573 -1.7446 -1.7446 -1.1108 -1.1108 -1.0559 -1.0559 -1.0167 -1.0167 4.1943 4.1943 6.2565 6.2565 6.3571 6.3571 6.5322 6.5322 8.0370 8.0370 8.3138 8.3138 8.7610 8.7610 k = 0.4375 0.1739 1.2735 ( 3706 PWs) bands (ev): -21.4787 -21.4787 -21.4495 -21.4495 -8.2516 -8.2516 -8.1929 -8.1929 -6.3257 -6.3257 -6.2988 -6.2988 -6.2599 -6.2599 -6.0290 -6.0290 -1.7574 -1.7574 -1.7447 -1.7447 -1.1107 -1.1107 -1.0560 -1.0560 -1.0170 -1.0170 4.1932 4.1932 6.2528 6.2528 6.3638 6.3638 6.5397 6.5397 8.0132 8.0132 8.2905 8.2905 8.7849 8.7849 k = 0.4583 0.1822 1.2646 ( 3709 PWs) bands (ev): -21.4788 -21.4788 -21.4496 -21.4496 -8.2512 -8.2512 -8.1926 -8.1926 -6.3246 -6.3246 -6.2996 -6.2996 -6.2587 -6.2587 -6.0292 -6.0292 -1.7575 -1.7575 -1.7448 -1.7448 -1.1107 -1.1107 -1.0561 -1.0561 -1.0172 -1.0172 4.1920 4.1920 6.2512 6.2512 6.3702 6.3702 6.5435 6.5435 7.9958 7.9958 8.2774 8.2774 8.8014 8.8014 k = 0.4792 0.1905 1.2557 ( 3713 PWs) bands (ev): -21.4789 -21.4789 -21.4497 -21.4497 -8.2509 -8.2509 -8.1923 -8.1923 -6.3237 -6.3237 -6.2998 -6.2998 -6.2577 -6.2577 -6.0293 -6.0293 -1.7576 -1.7576 -1.7450 -1.7450 -1.1107 -1.1107 -1.0562 -1.0562 -1.0175 -1.0175 4.1907 4.1907 6.2519 6.2519 6.3759 6.3759 6.5437 6.5437 7.9840 7.9840 8.2754 8.2754 8.8102 8.8102 k = 0.5000 0.1987 1.2468 ( 3718 PWs) bands (ev): -21.4790 -21.4790 -21.4498 -21.4498 -8.2505 -8.2505 -8.1920 -8.1920 -6.3231 -6.3231 -6.2993 -6.2993 -6.2569 -6.2569 -6.0295 -6.0295 -1.7577 -1.7577 -1.7451 -1.7451 -1.1106 -1.1106 -1.0563 -1.0563 -1.0178 -1.0178 4.1893 4.1893 6.2547 6.2547 6.3805 6.3805 6.5410 6.5410 7.9771 7.9771 8.2850 8.2850 8.8110 8.8110 k = 0.5000 0.1987 1.2468 ( 3718 PWs) bands (ev): -21.4790 -21.4790 -21.4498 -21.4498 -8.2505 -8.2505 -8.1920 -8.1920 -6.3231 -6.3231 -6.2993 -6.2993 -6.2569 -6.2569 -6.0295 -6.0295 -1.7577 -1.7577 -1.7451 -1.7451 -1.1106 -1.1106 -1.0563 -1.0563 -1.0178 -1.0178 4.1893 4.1893 6.2547 6.2547 6.3805 6.3805 6.5410 6.5410 7.9771 7.9771 8.2850 8.2850 8.8110 8.8110 k = 0.5000 0.1987 1.2208 ( 3702 PWs) bands (ev): -21.4793 -21.4793 -21.4503 -21.4503 -8.2491 -8.2491 -8.1910 -8.1910 -6.3217 -6.3217 -6.2968 -6.2968 -6.2546 -6.2546 -6.0299 -6.0299 -1.7581 -1.7581 -1.7455 -1.7455 -1.1105 -1.1105 -1.0567 -1.0567 -1.0189 -1.0189 4.1842 4.1842 6.2678 6.2678 6.3932 6.3932 6.5293 6.5293 7.9614 7.9614 8.3344 8.3344 8.8007 8.8007 k = 0.5000 0.1987 1.1948 ( 3700 PWs) bands (ev): -21.4797 -21.4797 -21.4508 -21.4508 -8.2475 -8.2475 -8.1897 -8.1897 -6.3201 -6.3201 -6.2937 -6.2937 -6.2518 -6.2518 -6.0305 -6.0305 -1.7585 -1.7585 -1.7460 -1.7460 -1.1103 -1.1103 -1.0572 -1.0572 -1.0202 -1.0202 4.1776 4.1776 6.2835 6.2835 6.4076 6.4076 6.5186 6.5186 7.9434 7.9434 8.3907 8.3907 8.7884 8.7884 k = 0.5000 0.1987 1.1688 ( 3700 PWs) bands (ev): -21.4802 -21.4802 -21.4514 -21.4514 -8.2456 -8.2456 -8.1882 -8.1882 -6.3181 -6.3181 -6.2902 -6.2902 -6.2485 -6.2485 -6.0311 -6.0311 -1.7591 -1.7591 -1.7466 -1.7466 -1.1101 -1.1101 -1.0578 -1.0578 -1.0217 -1.0217 4.1692 4.1692 6.3020 6.3020 6.4232 6.4232 6.5104 6.5104 7.9238 7.9238 8.4522 8.4522 8.7741 8.7741 k = 0.5000 0.1987 1.1429 ( 3700 PWs) bands (ev): -21.4807 -21.4807 -21.4521 -21.4521 -8.2434 -8.2434 -8.1865 -8.1865 -6.3158 -6.3158 -6.2862 -6.2862 -6.2447 -6.2447 -6.0318 -6.0318 -1.7597 -1.7597 -1.7472 -1.7472 -1.1098 -1.1098 -1.0584 -1.0584 -1.0235 -1.0235 4.1588 4.1588 6.3230 6.3230 6.4386 6.4386 6.5067 6.5067 7.9032 7.9032 8.5169 8.5169 8.7583 8.7583 k = 0.5000 0.1987 1.1169 ( 3706 PWs) bands (ev): -21.4814 -21.4814 -21.4529 -21.4529 -8.2410 -8.2410 -8.1846 -8.1846 -6.3133 -6.3133 -6.2818 -6.2818 -6.2403 -6.2403 -6.0326 -6.0326 -1.7605 -1.7605 -1.7479 -1.7479 -1.1095 -1.1095 -1.0591 -1.0591 -1.0254 -1.0254 4.1463 4.1463 6.3466 6.3466 6.4526 6.4526 6.5093 6.5093 7.8825 7.8825 8.5822 8.5822 8.7417 8.7417 k = 0.5000 0.1987 1.0909 ( 3704 PWs) bands (ev): -21.4820 -21.4820 -21.4538 -21.4538 -8.2383 -8.2383 -8.1825 -8.1825 -6.3105 -6.3105 -6.2769 -6.2769 -6.2354 -6.2354 -6.0334 -6.0334 -1.7613 -1.7613 -1.7486 -1.7486 -1.1092 -1.1092 -1.0599 -1.0599 -1.0275 -1.0275 4.1313 4.1313 6.3724 6.3724 6.4652 6.4652 6.5186 6.5186 7.8624 7.8624 8.6420 8.6420 8.7289 8.7289 k = 0.5000 0.1987 1.0649 ( 3698 PWs) bands (ev): -21.4828 -21.4828 -21.4548 -21.4548 -8.2354 -8.2354 -8.1802 -8.1802 -6.3075 -6.3075 -6.2717 -6.2717 -6.2300 -6.2300 -6.0342 -6.0342 -1.7623 -1.7623 -1.7493 -1.7493 -1.1089 -1.1089 -1.0607 -1.0607 -1.0298 -1.0298 4.1138 4.1138 6.4002 6.4002 6.4785 6.4785 6.5324 6.5324 7.8439 7.8439 8.6697 8.6697 8.7445 8.7445 k = 0.5000 0.1987 1.0390 ( 3698 PWs) bands (ev): -21.4836 -21.4836 -21.4558 -21.4558 -8.2323 -8.2323 -8.1777 -8.1777 -6.3042 -6.3042 -6.2661 -6.2661 -6.2241 -6.2241 -6.0350 -6.0350 -1.7633 -1.7633 -1.7501 -1.7501 -1.1086 -1.1086 -1.0616 -1.0616 -1.0323 -1.0323 4.0936 4.0936 6.4298 6.4298 6.4955 6.4955 6.5478 6.5478 7.8280 7.8280 8.6568 8.6568 8.7956 8.7956 k = 0.5000 0.1987 1.0130 ( 3698 PWs) bands (ev): -21.4844 -21.4844 -21.4569 -21.4569 -8.2289 -8.2289 -8.1750 -8.1750 -6.3007 -6.3007 -6.2601 -6.2601 -6.2176 -6.2176 -6.0359 -6.0359 -1.7645 -1.7645 -1.7508 -1.7508 -1.1082 -1.1082 -1.0625 -1.0625 -1.0349 -1.0349 4.0706 4.0706 6.4607 6.4607 6.5180 6.5180 6.5625 6.5625 7.8156 7.8156 8.6335 8.6335 8.8501 8.8501 k = 0.5000 0.1987 0.9870 ( 3702 PWs) bands (ev): -21.4853 -21.4853 -21.4581 -21.4581 -8.2254 -8.2254 -8.1722 -8.1722 -6.2971 -6.2971 -6.2538 -6.2538 -6.2106 -6.2106 -6.0367 -6.0367 -1.7657 -1.7657 -1.7516 -1.7516 -1.1078 -1.1078 -1.0635 -1.0635 -1.0376 -1.0376 4.0450 4.0450 6.4929 6.4929 6.5468 6.5468 6.5750 6.5750 7.8077 7.8077 8.6068 8.6068 8.8993 8.8993 k = 0.5000 0.1987 0.9610 ( 3698 PWs) bands (ev): -21.4863 -21.4863 -21.4593 -21.4593 -8.2216 -8.2216 -8.1691 -8.1691 -6.2933 -6.2933 -6.2471 -6.2471 -6.2032 -6.2032 -6.0375 -6.0375 -1.7669 -1.7669 -1.7524 -1.7524 -1.1074 -1.1074 -1.0644 -1.0644 -1.0405 -1.0405 4.0167 4.0167 6.5259 6.5259 6.5790 6.5790 6.5872 6.5872 7.8054 7.8054 8.5781 8.5781 8.9403 8.9403 k = 0.5000 0.1987 0.9351 ( 3702 PWs) bands (ev): -21.4873 -21.4873 -21.4606 -21.4606 -8.2177 -8.2177 -8.1659 -8.1659 -6.2893 -6.2893 -6.2401 -6.2401 -6.1953 -6.1953 -6.0382 -6.0382 -1.7682 -1.7682 -1.7532 -1.7532 -1.1070 -1.1070 -1.0654 -1.0654 -1.0435 -1.0435 3.9859 3.9859 6.5551 6.5551 6.5944 6.5944 6.6233 6.6233 7.8092 7.8092 8.5479 8.5479 8.9709 8.9709 k = 0.5000 0.1987 0.9091 ( 3702 PWs) bands (ev): -21.4884 -21.4884 -21.4620 -21.4620 -8.2137 -8.2137 -8.1626 -8.1626 -6.2852 -6.2852 -6.2327 -6.2327 -6.1870 -6.1870 -6.0389 -6.0389 -1.7696 -1.7696 -1.7541 -1.7541 -1.1066 -1.1066 -1.0664 -1.0664 -1.0466 -1.0466 3.9526 3.9526 6.5643 6.5643 6.6232 6.6232 6.6679 6.6679 7.8199 7.8199 8.5164 8.5164 8.9891 8.9891 k = 0.5000 0.1987 0.8831 ( 3698 PWs) bands (ev): -21.4895 -21.4895 -21.4634 -21.4634 -8.2095 -8.2095 -8.1591 -8.1591 -6.2811 -6.2811 -6.2250 -6.2250 -6.1783 -6.1783 -6.0394 -6.0394 -1.7709 -1.7709 -1.7550 -1.7550 -1.1061 -1.1061 -1.0674 -1.0674 -1.0497 -1.0497 3.9172 3.9172 6.5558 6.5558 6.6662 6.6662 6.7172 6.7172 7.8374 7.8374 8.4840 8.4840 8.9933 8.9933 k = 0.5000 0.1987 0.8571 ( 3706 PWs) bands (ev): -21.4906 -21.4906 -21.4649 -21.4649 -8.2052 -8.2052 -8.1555 -8.1555 -6.2768 -6.2768 -6.2170 -6.2170 -6.1694 -6.1694 -6.0398 -6.0398 -1.7723 -1.7723 -1.7559 -1.7559 -1.1056 -1.1056 -1.0684 -1.0684 -1.0530 -1.0530 3.8797 3.8797 6.5373 6.5373 6.7151 6.7151 6.7709 6.7709 7.8615 7.8615 8.4509 8.4509 8.9826 8.9826 k = 0.5000 0.1987 0.8312 ( 3708 PWs) bands (ev): -21.4918 -21.4918 -21.4664 -21.4664 -8.2008 -8.2008 -8.1517 -8.1517 -6.2725 -6.2725 -6.2087 -6.2087 -6.1601 -6.1601 -6.0401 -6.0401 -1.7736 -1.7736 -1.7568 -1.7568 -1.1051 -1.1051 -1.0694 -1.0694 -1.0562 -1.0562 3.8405 3.8405 6.5107 6.5107 6.7674 6.7674 6.8292 6.8292 7.8916 7.8916 8.4173 8.4173 8.9572 8.9572 k = 0.5000 0.1987 0.8052 ( 3712 PWs) bands (ev): -21.4930 -21.4930 -21.4679 -21.4679 -8.1963 -8.1963 -8.1479 -8.1479 -6.2681 -6.2681 -6.2000 -6.2000 -6.1507 -6.1507 -6.0402 -6.0402 -1.7750 -1.7750 -1.7577 -1.7577 -1.1045 -1.1045 -1.0704 -1.0704 -1.0596 -1.0596 3.7998 3.7998 6.4766 6.4766 6.8221 6.8221 6.8922 6.8922 7.9266 7.9266 8.3836 8.3836 8.9189 8.9189 k = 0.5000 0.1987 0.7792 ( 3704 PWs) bands (ev): -21.4942 -21.4942 -21.4694 -21.4694 -8.1917 -8.1917 -8.1440 -8.1440 -6.2637 -6.2637 -6.1912 -6.1912 -6.1411 -6.1411 -6.0401 -6.0401 -1.7763 -1.7763 -1.7587 -1.7587 -1.1039 -1.1039 -1.0713 -1.0713 -1.0629 -1.0629 3.7577 3.7577 6.4358 6.4358 6.8784 6.8784 6.9597 6.9597 7.9652 7.9652 8.3501 8.3501 8.8708 8.8708 k = 0.5000 0.1987 0.7532 ( 3704 PWs) bands (ev): -21.4954 -21.4954 -21.4710 -21.4710 -8.1871 -8.1871 -8.1400 -8.1400 -6.2593 -6.2593 -6.1820 -6.1820 -6.1316 -6.1316 -6.0396 -6.0396 -1.7775 -1.7775 -1.7597 -1.7597 -1.1033 -1.1033 -1.0723 -1.0723 -1.0662 -1.0662 3.7146 3.7146 6.3890 6.3890 6.9358 6.9358 7.0311 7.0311 8.0060 8.0060 8.3171 8.3171 8.8163 8.8163 k = 0.5000 0.1987 0.7273 ( 3700 PWs) bands (ev): -21.4966 -21.4966 -21.4726 -21.4726 -8.1825 -8.1825 -8.1359 -8.1359 -6.2549 -6.2549 -6.1727 -6.1727 -6.1220 -6.1220 -6.0388 -6.0388 -1.7787 -1.7787 -1.7608 -1.7608 -1.1027 -1.1027 -1.0732 -1.0732 -1.0696 -1.0696 3.6706 3.6706 6.3368 6.3368 6.9942 6.9942 7.1055 7.1055 8.0471 8.0471 8.2852 8.2852 8.7590 8.7590 k = 0.5000 0.1987 0.7013 ( 3698 PWs) bands (ev): -21.4979 -21.4979 -21.4742 -21.4742 -8.1778 -8.1778 -8.1318 -8.1318 -6.2504 -6.2504 -6.1631 -6.1631 -6.1127 -6.1127 -6.0376 -6.0376 -1.7798 -1.7798 -1.7618 -1.7618 -1.1020 -1.1020 -1.0742 -1.0742 -1.0728 -1.0728 3.6261 3.6261 6.2800 6.2800 7.0532 7.0532 7.1818 7.1818 8.0864 8.0864 8.2555 8.2555 8.7020 8.7020 k = 0.5000 0.1987 0.6753 ( 3708 PWs) bands (ev): -21.4992 -21.4992 -21.4758 -21.4758 -8.1731 -8.1731 -8.1276 -8.1276 -6.2460 -6.2460 -6.1534 -6.1534 -6.1038 -6.1038 -6.0358 -6.0358 -1.7808 -1.7808 -1.7629 -1.7629 -1.1013 -1.1013 -1.0764 -1.0764 -1.0747 -1.0747 3.5811 3.5811 6.2194 6.2194 7.1127 7.1127 7.2586 7.2586 8.1205 8.1205 8.2305 8.2306 8.6478 8.6478 k = 0.5000 0.1987 0.6494 ( 3704 PWs) bands (ev): -21.5004 -21.5004 -21.4774 -21.4774 -8.1685 -8.1685 -8.1234 -8.1234 -6.2417 -6.2417 -6.1435 -6.1435 -6.0954 -6.0954 -6.0332 -6.0332 -1.7818 -1.7818 -1.7639 -1.7639 -1.1005 -1.1005 -1.0795 -1.0795 -1.0756 -1.0756 3.5358 3.5358 6.1556 6.1556 7.1721 7.1721 7.3342 7.3342 8.1406 8.1406 8.2182 8.2182 8.5991 8.5991 k = 0.5000 0.1987 0.6234 ( 3702 PWs) bands (ev): -21.5017 -21.5017 -21.4790 -21.4790 -8.1638 -8.1638 -8.1193 -8.1193 -6.2373 -6.2373 -6.1336 -6.1336 -6.0878 -6.0878 -6.0298 -6.0298 -1.7828 -1.7828 -1.7649 -1.7649 -1.0997 -1.0997 -1.0827 -1.0827 -1.0763 -1.0763 3.4906 3.4906 6.0892 6.0892 7.2311 7.2311 7.4063 7.4063 8.1370 8.1370 8.2282 8.2282 8.5583 8.5583 k = 0.5000 0.1987 0.5974 ( 3710 PWs) bands (ev): -21.5030 -21.5030 -21.4806 -21.4806 -8.1593 -8.1593 -8.1151 -8.1151 -6.2331 -6.2331 -6.1236 -6.1236 -6.0811 -6.0811 -6.0253 -6.0253 -1.7836 -1.7836 -1.7660 -1.7660 -1.0989 -1.0989 -1.0858 -1.0858 -1.0770 -1.0770 3.4455 3.4455 6.0210 6.0210 7.2889 7.2889 7.4725 7.4725 8.1207 8.1207 8.2493 8.2493 8.5278 8.5278 k = 0.5000 0.1987 0.5714 ( 3710 PWs) bands (ev): -21.5042 -21.5042 -21.4822 -21.4822 -8.1548 -8.1548 -8.1110 -8.1110 -6.2289 -6.2289 -6.1135 -6.1135 -6.0755 -6.0755 -6.0198 -6.0198 -1.7844 -1.7844 -1.7670 -1.7670 -1.0980 -1.0980 -1.0888 -1.0888 -1.0777 -1.0777 3.4008 3.4008 5.9515 5.9515 7.3446 7.3446 7.5300 7.5300 8.1034 8.1034 8.2710 8.2710 8.5099 8.5099 k = 0.5000 0.1987 0.5455 ( 3706 PWs) bands (ev): -21.5054 -21.5054 -21.4837 -21.4837 -8.1503 -8.1503 -8.1069 -8.1069 -6.2248 -6.2248 -6.1035 -6.1035 -6.0709 -6.0709 -6.0132 -6.0132 -1.7852 -1.7852 -1.7679 -1.7679 -1.0971 -1.0971 -1.0917 -1.0917 -1.0782 -1.0782 3.3566 3.3566 5.8813 5.8813 7.3971 7.3971 7.5763 7.5763 8.0892 8.0892 8.2904 8.2904 8.5060 8.5060 k = 0.5000 0.1987 0.5195 ( 3714 PWs) bands (ev): -21.5067 -21.5067 -21.4852 -21.4852 -8.1460 -8.1460 -8.1029 -8.1029 -6.2207 -6.2207 -6.0935 -6.0935 -6.0672 -6.0672 -6.0058 -6.0058 -1.7859 -1.7859 -1.7688 -1.7688 -1.0964 -1.0964 -1.0944 -1.0944 -1.0787 -1.0787 3.3131 3.3131 5.8110 5.8110 7.4449 7.4449 7.6098 7.6098 8.0805 8.0805 8.3074 8.3074 8.5162 8.5162 k = 0.5000 0.1987 0.4935 ( 3710 PWs) bands (ev): -21.5078 -21.5078 -21.4867 -21.4867 -8.1418 -8.1418 -8.0989 -8.0989 -6.2168 -6.2168 -6.0837 -6.0837 -6.0642 -6.0642 -5.9979 -5.9979 -1.7867 -1.7867 -1.7696 -1.7696 -1.0975 -1.0975 -1.0951 -1.0951 -1.0791 -1.0791 3.2705 3.2705 5.7410 5.7410 7.4864 7.4864 7.6302 7.6302 8.0792 8.0792 8.3225 8.3225 8.5387 8.5387 k = 0.5000 0.1987 0.4675 ( 3714 PWs) bands (ev): -21.5090 -21.5090 -21.4882 -21.4882 -8.1377 -8.1377 -8.0951 -8.0951 -6.2130 -6.2130 -6.0739 -6.0739 -6.0617 -6.0617 -5.9896 -5.9896 -1.7874 -1.7874 -1.7703 -1.7703 -1.1000 -1.1000 -1.0943 -1.0943 -1.0795 -1.0795 3.2288 3.2288 5.6719 5.6719 7.5199 7.5199 7.6390 7.6390 8.0869 8.0869 8.3361 8.3361 8.5702 8.5702 k = 0.5000 0.1987 0.4416 ( 3712 PWs) bands (ev): -21.5101 -21.5101 -21.4895 -21.4895 -8.1337 -8.1337 -8.0913 -8.0913 -6.2094 -6.2094 -6.0644 -6.0644 -6.0596 -6.0596 -5.9811 -5.9811 -1.7881 -1.7881 -1.7709 -1.7709 -1.1025 -1.1025 -1.0935 -1.0935 -1.0796 -1.0796 3.1884 3.1884 5.6041 5.6041 7.5445 7.5445 7.6385 7.6385 8.1045 8.1045 8.3485 8.3485 8.6063 8.6063 k = 0.5000 0.1987 0.4156 ( 3714 PWs) bands (ev): -21.5112 -21.5112 -21.4909 -21.4909 -8.1299 -8.1299 -8.0877 -8.0877 -6.2058 -6.2058 -6.0578 -6.0578 -6.0551 -6.0551 -5.9726 -5.9726 -1.7888 -1.7888 -1.7714 -1.7714 -1.1048 -1.1048 -1.0927 -1.0927 -1.0797 -1.0797 3.1492 3.1492 5.5379 5.5379 7.5600 7.5600 7.6313 7.6313 8.1320 8.1320 8.3597 8.3597 8.6415 8.6415 k = 0.5000 0.1987 0.3896 ( 3706 PWs) bands (ev): -21.5122 -21.5122 -21.4922 -21.4922 -8.1263 -8.1263 -8.0842 -8.0842 -6.2024 -6.2024 -6.0562 -6.0562 -6.0461 -6.0461 -5.9643 -5.9643 -1.7896 -1.7896 -1.7717 -1.7717 -1.1070 -1.1070 -1.0921 -1.0921 -1.0796 -1.0796 3.1116 3.1116 5.4739 5.4739 7.5673 7.5673 7.6198 7.6198 8.1681 8.1681 8.3702 8.3702 8.6649 8.6649 k = 0.5000 0.1987 0.3636 ( 3708 PWs) bands (ev): -21.5132 -21.5132 -21.4934 -21.4934 -8.1229 -8.1229 -8.0809 -8.0809 -6.1992 -6.1992 -6.0547 -6.0547 -6.0374 -6.0374 -5.9561 -5.9561 -1.7903 -1.7903 -1.7720 -1.7720 -1.1091 -1.1091 -1.0915 -1.0915 -1.0794 -1.0794 3.0756 3.0756 5.4124 5.4124 7.5681 7.5681 7.6059 7.6059 8.2108 8.2108 8.3800 8.3800 8.6452 8.6452 k = 0.5000 0.1987 0.3377 ( 3694 PWs) bands (ev): -21.5141 -21.5141 -21.4946 -21.4946 -8.1196 -8.1196 -8.0778 -8.0778 -6.1962 -6.1962 -6.0533 -6.0533 -6.0291 -6.0291 -5.9483 -5.9483 -1.7911 -1.7911 -1.7721 -1.7721 -1.1110 -1.1110 -1.0911 -1.0911 -1.0790 -1.0790 3.0413 3.0413 5.3536 5.3536 7.5638 7.5638 7.5912 7.5912 8.2579 8.2579 8.3897 8.3897 8.6026 8.6026 k = 0.5000 0.1987 0.3117 ( 3694 PWs) bands (ev): -21.5150 -21.5150 -21.4957 -21.4957 -8.1165 -8.1165 -8.0748 -8.0748 -6.1933 -6.1933 -6.0520 -6.0520 -6.0212 -6.0212 -5.9408 -5.9408 -1.7919 -1.7919 -1.7721 -1.7721 -1.1128 -1.1128 -1.0907 -1.0907 -1.0784 -1.0784 3.0090 3.0090 5.2980 5.2980 7.5561 7.5561 7.5765 7.5765 8.3067 8.3067 8.3998 8.3998 8.5594 8.5594 k = 0.5000 0.1987 0.2857 ( 3690 PWs) bands (ev): -21.5158 -21.5158 -21.4967 -21.4967 -8.1136 -8.1136 -8.0720 -8.0720 -6.1906 -6.1906 -6.0509 -6.0509 -6.0137 -6.0137 -5.9337 -5.9337 -1.7927 -1.7927 -1.7721 -1.7721 -1.1145 -1.1145 -1.0905 -1.0905 -1.0777 -1.0777 2.9787 2.9787 5.2459 5.2459 7.5462 7.5462 7.5626 7.5626 8.3530 8.3530 8.4126 8.4126 8.5190 8.5190 k = 0.5000 0.1987 0.2597 ( 3696 PWs) bands (ev): -21.5166 -21.5166 -21.4977 -21.4977 -8.1110 -8.1110 -8.0695 -8.0695 -6.1881 -6.1881 -6.0498 -6.0498 -6.0068 -6.0068 -5.9271 -5.9271 -1.7935 -1.7935 -1.7719 -1.7719 -1.1160 -1.1160 -1.0904 -1.0904 -1.0770 -1.0770 2.9506 2.9506 5.1973 5.1973 7.5353 7.5353 7.5497 7.5497 8.3876 8.3876 8.4344 8.4344 8.4838 8.4838 k = 0.5000 0.1987 0.2338 ( 3692 PWs) bands (ev): -21.5173 -21.5173 -21.4985 -21.4985 -8.1086 -8.1086 -8.0671 -8.0671 -6.1858 -6.1858 -6.0488 -6.0488 -6.0004 -6.0004 -5.9211 -5.9211 -1.7943 -1.7943 -1.7718 -1.7718 -1.1174 -1.1174 -1.0904 -1.0904 -1.0762 -1.0762 2.9248 2.9248 5.1527 5.1527 7.5243 7.5243 7.5376 7.5376 8.4047 8.4047 8.4393 8.4393 8.4840 8.4840 k = 0.5000 0.1987 0.2078 ( 3694 PWs) bands (ev): -21.5179 -21.5179 -21.4993 -21.4993 -8.1064 -8.1064 -8.0650 -8.0650 -6.1838 -6.1838 -6.0478 -6.0478 -5.9945 -5.9945 -5.9155 -5.9155 -1.7950 -1.7950 -1.7716 -1.7716 -1.1186 -1.1186 -1.0904 -1.0904 -1.0754 -1.0754 2.9014 2.9014 5.1122 5.1122 7.5139 7.5139 7.5265 7.5265 8.4098 8.4098 8.4163 8.4163 8.5243 8.5243 k = 0.5000 0.1987 0.1818 ( 3694 PWs) bands (ev): -21.5185 -21.5185 -21.5000 -21.5000 -8.1045 -8.1045 -8.0631 -8.0631 -6.1820 -6.1820 -6.0470 -6.0470 -5.9893 -5.9893 -5.9106 -5.9106 -1.7956 -1.7956 -1.7713 -1.7713 -1.1197 -1.1197 -1.0904 -1.0904 -1.0746 -1.0746 2.8805 2.8805 5.0761 5.0761 7.5046 7.5046 7.5164 7.5164 8.3844 8.3844 8.4220 8.4220 8.5651 8.5651 k = 0.5000 0.1987 0.1558 ( 3702 PWs) bands (ev): -21.5190 -21.5190 -21.5006 -21.5006 -8.1028 -8.1028 -8.0614 -8.0614 -6.1804 -6.1804 -6.0463 -6.0463 -5.9847 -5.9847 -5.9063 -5.9063 -1.7962 -1.7962 -1.7711 -1.7711 -1.1206 -1.1206 -1.0905 -1.0905 -1.0739 -1.0739 2.8622 2.8622 5.0444 5.0444 7.4964 7.4964 7.5073 7.5073 8.3608 8.3608 8.4277 8.4277 8.6018 8.6018 k = 0.5000 0.1987 0.1299 ( 3698 PWs) bands (ev): -21.5194 -21.5194 -21.5011 -21.5011 -8.1013 -8.1013 -8.0600 -8.0600 -6.1790 -6.1790 -6.0457 -6.0457 -5.9807 -5.9807 -5.9025 -5.9025 -1.7968 -1.7968 -1.7709 -1.7709 -1.1214 -1.1214 -1.0905 -1.0905 -1.0732 -1.0732 2.8466 2.8466 5.0173 5.0173 7.4896 7.4896 7.4994 7.4994 8.3407 8.3407 8.4324 8.4324 8.6324 8.6324 k = 0.5000 0.1987 0.1039 ( 3698 PWs) bands (ev): -21.5197 -21.5197 -21.5016 -21.5016 -8.1001 -8.1001 -8.0588 -8.0588 -6.1779 -6.1779 -6.0451 -6.0451 -5.9775 -5.9775 -5.8995 -5.8995 -1.7972 -1.7972 -1.7707 -1.7707 -1.1220 -1.1220 -1.0906 -1.0906 -1.0726 -1.0726 2.8337 2.8337 4.9950 4.9950 7.4840 7.4840 7.4928 7.4928 8.3241 8.3241 8.4363 8.4363 8.6558 8.6558 k = 0.5000 0.1987 0.0779 ( 3696 PWs) bands (ev): -21.5200 -21.5200 -21.5019 -21.5019 -8.0992 -8.0992 -8.0579 -8.0579 -6.1770 -6.1770 -6.0447 -6.0447 -5.9749 -5.9749 -5.8971 -5.8971 -1.7975 -1.7975 -1.7705 -1.7705 -1.1225 -1.1225 -1.0906 -1.0906 -1.0722 -1.0722 2.8237 2.8237 4.9776 4.9776 7.4798 7.4798 7.4877 7.4877 8.3111 8.3111 8.4394 8.4394 8.6720 8.6720 k = 0.5000 0.1987 0.0519 ( 3704 PWs) bands (ev): -21.5202 -21.5202 -21.5022 -21.5022 -8.0985 -8.0985 -8.0572 -8.0572 -6.1764 -6.1764 -6.0444 -6.0444 -5.9731 -5.9731 -5.8953 -5.8953 -1.7978 -1.7978 -1.7704 -1.7704 -1.1229 -1.1229 -1.0907 -1.0907 -1.0718 -1.0718 2.8164 2.8164 4.9650 4.9650 7.4767 7.4767 7.4839 7.4839 8.3019 8.3019 8.4416 8.4416 8.6818 8.6818 k = 0.5000 0.1987 0.0260 ( 3712 PWs) bands (ev): -21.5203 -21.5203 -21.5023 -21.5023 -8.0981 -8.0981 -8.0568 -8.0568 -6.1760 -6.1760 -6.0443 -6.0443 -5.9720 -5.9720 -5.8943 -5.8943 -1.7979 -1.7979 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0716 -1.0716 2.8121 2.8121 4.9575 4.9575 7.4749 7.4749 7.4817 7.4817 8.2963 8.2963 8.4429 8.4429 8.6869 8.6869 k = 0.5000 0.1987-0.0000 ( 3708 PWs) bands (ev): -21.5204 -21.5204 -21.5023 -21.5023 -8.0980 -8.0980 -8.0567 -8.0567 -6.1759 -6.1759 -6.0442 -6.0442 -5.9716 -5.9716 -5.8940 -5.8940 -1.7980 -1.7980 -1.7703 -1.7703 -1.1231 -1.1231 -1.0907 -1.0907 -1.0715 -1.0715 2.8106 2.8106 4.9550 4.9550 7.4743 7.4743 7.4809 7.4809 8.2944 8.2944 8.4433 8.4433 8.6885 8.6885 k = 0.0000 0.0000 1.3537 ( 3728 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3256 -6.3256 -6.3046 -6.3046 -6.2606 -6.2606 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1977 4.1977 6.2310 6.2310 6.3557 6.3557 6.5695 6.5695 8.0079 8.0079 8.1866 8.1866 8.8301 8.8301 k = 0.0227 0.0090 1.3537 ( 3722 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3259 -6.3259 -6.3041 -6.3041 -6.2607 -6.2607 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1977 4.1977 6.2321 6.2321 6.3549 6.3549 6.5672 6.5672 8.0120 8.0120 8.1925 8.1925 8.8253 8.8253 k = 0.0455 0.0181 1.3537 ( 3720 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3266 -6.3266 -6.3029 -6.3029 -6.2612 -6.2612 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1979 4.1979 6.2356 6.2356 6.3528 6.3528 6.5604 6.5604 8.0244 8.0244 8.2102 8.2102 8.8110 8.8110 k = 0.0682 0.0271 1.3537 ( 3720 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3276 -6.3276 -6.3011 -6.3011 -6.2621 -6.2621 -6.0286 -6.0286 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1981 4.1981 6.2413 6.2413 6.3495 6.3495 6.5495 6.5495 8.0446 8.0446 8.2392 8.2392 8.7878 8.7878 k = 0.0909 0.0361 1.3537 ( 3718 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3288 -6.3288 -6.2988 -6.2988 -6.2632 -6.2632 -6.0285 -6.0285 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1983 4.1983 6.2490 6.2490 6.3456 6.3456 6.5350 6.5350 8.0720 8.0720 8.2793 8.2793 8.7565 8.7565 k = 0.1136 0.0452 1.3537 ( 3694 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3300 -6.3300 -6.2962 -6.2962 -6.2646 -6.2646 -6.0285 -6.0285 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1986 4.1986 6.2583 6.2583 6.3417 6.3417 6.5175 6.5175 8.1060 8.1060 8.3296 8.3296 8.7183 8.7183 k = 0.1364 0.0542 1.3537 ( 3694 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3311 -6.3311 -6.2935 -6.2935 -6.2663 -6.2663 -6.0285 -6.0285 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1990 4.1990 6.2687 6.2687 6.3389 6.3389 6.4977 6.4977 8.1457 8.1457 8.3894 8.3894 8.6743 8.6743 k = 0.1591 0.0632 1.3537 ( 3704 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3321 -6.3321 -6.2906 -6.2906 -6.2683 -6.2683 -6.0284 -6.0284 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1993 4.1993 6.2787 6.2787 6.3386 6.3386 6.4762 6.4762 8.1902 8.1902 8.4577 8.4577 8.6257 8.6257 k = 0.1818 0.0723 1.3537 ( 3708 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3328 -6.3328 -6.2876 -6.2876 -6.2705 -6.2705 -6.0284 -6.0284 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1995 4.1995 6.2867 6.2867 6.3430 6.3430 6.4538 6.4538 8.2386 8.2386 8.5330 8.5330 8.5739 8.5739 k = 0.2045 0.0813 1.3537 ( 3712 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3334 -6.3334 -6.2847 -6.2847 -6.2728 -6.2728 -6.0284 -6.0284 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1997 4.1997 6.2912 6.2912 6.3534 6.3534 6.4312 6.4312 8.2897 8.2897 8.5200 8.5200 8.6131 8.6131 k = 0.2273 0.0903 1.3537 ( 3712 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3338 -6.3338 -6.2819 -6.2819 -6.2753 -6.2753 -6.0284 -6.0284 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1999 4.1999 6.2930 6.2930 6.3688 6.3688 6.4091 6.4091 8.3412 8.3412 8.4670 8.4670 8.6897 8.6897 k = 0.2500 0.0994 1.3537 ( 3712 PWs) bands (ev): -21.4783 -21.4783 -21.4490 -21.4490 -8.2530 -8.2530 -8.1940 -8.1940 -6.3339 -6.3339 -6.2800 -6.2800 -6.2771 -6.2771 -6.0283 -6.0283 -1.7570 -1.7570 -1.7443 -1.7443 -1.1109 -1.1109 -1.0555 -1.0555 -1.0158 -1.0158 4.1999 4.1999 6.2934 6.2934 6.3849 6.3849 6.3909 6.3909 8.3758 8.3758 8.4317 8.4317 8.7305 8.7305 Writing output data file Ba2Cd.save init_run : 0.76s CPU 1.03s WALL ( 1 calls) electrons : 199.95s CPU 202.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.16s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 199.94s CPU 202.04s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.05s CPU 0.05s WALL ( 1 calls) newd : 0.17s CPU 0.30s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 317 calls) cegterg : 184.64s CPU 186.29s WALL ( 415 calls) Called by sum_band: Called by *egterg: h_psi : 150.02s CPU 151.60s WALL ( 6945 calls) s_psi : 2.88s CPU 2.85s WALL ( 6945 calls) g_psi : 0.14s CPU 0.16s WALL ( 6213 calls) cdiaghg : 34.10s CPU 34.15s WALL ( 6530 calls) cegterg:over : 3.83s CPU 3.89s WALL ( 6213 calls) cegterg:upda : 3.65s CPU 3.90s WALL ( 6213 calls) cegterg:last : 1.67s CPU 1.72s WALL ( 1236 calls) cdiaghg:chol : 2.04s CPU 2.07s WALL ( 6530 calls) cdiaghg:inve : 1.20s CPU 1.06s WALL ( 6530 calls) cdiaghg:para : 1.88s CPU 2.02s WALL ( 13060 calls) Called by h_psi: h_psi:vloc : 142.52s CPU 143.85s WALL ( 6945 calls) h_psi:vnl : 7.32s CPU 7.60s WALL ( 6945 calls) add_vuspsi : 3.44s CPU 3.67s WALL ( 6945 calls) General routines calbec : 3.87s CPU 3.91s WALL ( 6945 calls) fft : 0.06s CPU 0.07s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 115.74s CPU 116.65s WALL ( 581340 calls) interpolate : 0.02s CPU 0.02s WALL ( 4 calls) davcio : 0.12s CPU 0.17s WALL ( 634 calls) Parallel routines fft_scatter : 34.96s CPU 35.53s WALL ( 581363 calls) PWSCF : 3m32.80s CPU 3m46.94s WALL This run was terminated on: 14:15:31 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=