Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:53:35 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: ./GeP3.save/ 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 37 30 8 1018 734 116 Max 38 31 9 1021 756 122 Sum 1341 1095 319 36699 26921 4291 bravais-lattice index = 14 lattice parameter (alat) = 9.9149 a.u. unit-cell volume = 961.6584 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.914853 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.097238 celldm(5)= 0.097238 celldm(6)= 0.097238 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.097238 0.995261 0.000000 ) a(3) = ( 0.097238 0.088201 0.991345 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.097701 -0.089394 ) b(2) = ( 0.000000 1.004761 -0.089394 ) b(3) = ( 0.000000 0.000000 1.008730 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ge 4.00 72.64000 Ge( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 250 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0161290 -0.0015758 -0.0014418), wk = 0.0040000 k( 3) = ( 0.0322581 -0.0031516 -0.0028837), wk = 0.0040000 k( 4) = ( 0.0483871 -0.0047275 -0.0043255), wk = 0.0040000 k( 5) = ( 0.0645161 -0.0063033 -0.0057674), wk = 0.0040000 k( 6) = ( 0.0806452 -0.0078791 -0.0072092), wk = 0.0040000 k( 7) = ( 0.0967742 -0.0094549 -0.0086511), wk = 0.0040000 k( 8) = ( 0.1129032 -0.0110307 -0.0100929), wk = 0.0040000 k( 9) = ( 0.1290323 -0.0126066 -0.0115347), wk = 0.0040000 k( 10) = ( 0.1451613 -0.0141824 -0.0129766), wk = 0.0040000 k( 11) = ( 0.1612903 -0.0157582 -0.0144184), wk = 0.0040000 k( 12) = ( 0.1774194 -0.0173340 -0.0158603), wk = 0.0040000 k( 13) = ( 0.1935484 -0.0189098 -0.0173021), wk = 0.0040000 k( 14) = ( 0.2096774 -0.0204857 -0.0187440), wk = 0.0040000 k( 15) = ( 0.2258064 -0.0220615 -0.0201858), wk = 0.0040000 k( 16) = ( 0.2419355 -0.0236373 -0.0216276), wk = 0.0040000 k( 17) = ( 0.2580645 -0.0252131 -0.0230695), wk = 0.0040000 k( 18) = ( 0.2741936 -0.0267889 -0.0245113), wk = 0.0040000 k( 19) = ( 0.2903226 -0.0283647 -0.0259532), wk = 0.0040000 k( 20) = ( 0.3064516 -0.0299406 -0.0273950), wk = 0.0040000 k( 21) = ( 0.3225807 -0.0315164 -0.0288368), wk = 0.0040000 k( 22) = ( 0.3387097 -0.0330922 -0.0302787), wk = 0.0040000 k( 23) = ( 0.3548387 -0.0346680 -0.0317205), wk = 0.0040000 k( 24) = ( 0.3709677 -0.0362438 -0.0331624), wk = 0.0040000 k( 25) = ( 0.3870968 -0.0378197 -0.0346042), wk = 0.0040000 k( 26) = ( 0.4032258 -0.0393955 -0.0360461), wk = 0.0040000 k( 27) = ( 0.4193548 -0.0409713 -0.0374879), wk = 0.0040000 k( 28) = ( 0.4354839 -0.0425471 -0.0389297), wk = 0.0040000 k( 29) = ( 0.4516129 -0.0441229 -0.0403716), wk = 0.0040000 k( 30) = ( 0.4677419 -0.0456988 -0.0418134), wk = 0.0040000 k( 31) = ( 0.4838710 -0.0472746 -0.0432553), wk = 0.0040000 k( 32) = ( 0.5000000 -0.0488504 -0.0446971), wk = 0.0040000 k( 33) = ( 0.5000000 -0.0488504 -0.0446971), wk = 0.0040000 k( 34) = ( 0.5000000 -0.0377823 -0.0567936), wk = 0.0040000 k( 35) = ( 0.5000000 -0.0267142 -0.0688902), wk = 0.0040000 k( 36) = ( 0.5000000 -0.0156462 -0.0809867), wk = 0.0040000 k( 37) = ( 0.5000000 -0.0045781 -0.0930832), wk = 0.0040000 k( 38) = ( 0.5000000 0.0064900 -0.1051797), wk = 0.0040000 k( 39) = ( 0.5000000 0.0175580 -0.1172763), wk = 0.0040000 k( 40) = ( 0.5000000 0.0286261 -0.1293728), wk = 0.0040000 k( 41) = ( 0.5000000 0.0396942 -0.1414693), wk = 0.0040000 k( 42) = ( 0.5000000 0.0507623 -0.1535659), wk = 0.0040000 k( 43) = ( 0.5000000 0.0618303 -0.1656624), wk = 0.0040000 k( 44) = ( 0.5000000 0.0728984 -0.1777589), wk = 0.0040000 k( 45) = ( 0.5000000 0.0839665 -0.1898554), wk = 0.0040000 k( 46) = ( 0.5000000 0.0950346 -0.2019520), wk = 0.0040000 k( 47) = ( 0.5000000 0.1061026 -0.2140485), wk = 0.0040000 k( 48) = ( 0.5000000 0.1171707 -0.2261450), wk = 0.0040000 k( 49) = ( 0.5000000 0.1282388 -0.2382415), wk = 0.0040000 k( 50) = ( 0.5000000 0.1393069 -0.2503381), wk = 0.0040000 k( 51) = ( 0.5000000 0.1503749 -0.2624346), wk = 0.0040000 k( 52) = ( 0.5000000 0.1614430 -0.2745311), wk = 0.0040000 k( 53) = ( 0.5000000 0.1725111 -0.2866277), wk = 0.0040000 k( 54) = ( 0.5000000 0.1835792 -0.2987242), wk = 0.0040000 k( 55) = ( 0.5000000 0.1946472 -0.3108207), wk = 0.0040000 k( 56) = ( 0.5000000 0.2057153 -0.3229172), wk = 0.0040000 k( 57) = ( 0.5000000 0.2167834 -0.3350138), wk = 0.0040000 k( 58) = ( 0.5000000 0.2278515 -0.3471103), wk = 0.0040000 k( 59) = ( 0.5000000 0.2389195 -0.3592068), wk = 0.0040000 k( 60) = ( 0.5000000 0.2499876 -0.3713033), wk = 0.0040000 k( 61) = ( 0.5000000 0.2610557 -0.3833999), wk = 0.0040000 k( 62) = ( 0.5000000 0.2721238 -0.3954964), wk = 0.0040000 k( 63) = ( 0.5000000 0.2831918 -0.4075929), wk = 0.0040000 k( 64) = ( 0.5000000 0.2942599 -0.4196895), wk = 0.0040000 k( 65) = ( 0.5000000 0.3053280 -0.4317860), wk = 0.0040000 k( 66) = ( 0.5000000 0.3163960 -0.4438825), wk = 0.0040000 k( 67) = ( 0.5000000 0.3274641 -0.4559790), wk = 0.0040000 k( 68) = ( 0.5000000 0.3385322 -0.4680756), wk = 0.0040000 k( 69) = ( 0.5000000 0.3496003 -0.4801721), wk = 0.0040000 k( 70) = ( 0.5000000 0.3606683 -0.4922686), wk = 0.0040000 k( 71) = ( 0.5000000 0.3717364 -0.5043651), wk = 0.0040000 k( 72) = ( 0.5814063 0.4455768 0.3255767), wk = 0.0040000 k( 73) = ( 0.5712305 0.4465710 0.3367510), wk = 0.0040000 k( 74) = ( 0.5610547 0.4475652 0.3479252), wk = 0.0040000 k( 75) = ( 0.5508789 0.4485594 0.3590995), wk = 0.0040000 k( 76) = ( 0.5407031 0.4495536 0.3702738), wk = 0.0040000 k( 77) = ( 0.5305273 0.4505477 0.3814481), wk = 0.0040000 k( 78) = ( 0.5203516 0.4515419 0.3926224), wk = 0.0040000 k( 79) = ( 0.5101758 0.4525361 0.4037966), wk = 0.0040000 k( 80) = ( 0.5000000 0.4535303 0.4149709), wk = 0.0040000 k( 81) = ( 0.5000000 0.4535303 0.4149709), wk = 0.0040000 k( 82) = ( 0.4895833 0.4440817 0.4063257), wk = 0.0040000 k( 83) = ( 0.4791667 0.4346332 0.3976805), wk = 0.0040000 k( 84) = ( 0.4687500 0.4251847 0.3890352), wk = 0.0040000 k( 85) = ( 0.4583333 0.4157361 0.3803900), wk = 0.0040000 k( 86) = ( 0.4479167 0.4062876 0.3717448), wk = 0.0040000 k( 87) = ( 0.4375000 0.3968390 0.3630995), wk = 0.0040000 k( 88) = ( 0.4270833 0.3873905 0.3544543), wk = 0.0040000 k( 89) = ( 0.4166667 0.3779419 0.3458091), wk = 0.0040000 k( 90) = ( 0.4062500 0.3684934 0.3371639), wk = 0.0040000 k( 91) = ( 0.3958333 0.3590448 0.3285186), wk = 0.0040000 k( 92) = ( 0.3854167 0.3495963 0.3198734), wk = 0.0040000 k( 93) = ( 0.3750000 0.3401477 0.3112282), wk = 0.0040000 k( 94) = ( 0.3645833 0.3306992 0.3025830), wk = 0.0040000 k( 95) = ( 0.3541667 0.3212506 0.2939377), wk = 0.0040000 k( 96) = ( 0.3437500 0.3118021 0.2852925), wk = 0.0040000 k( 97) = ( 0.3333333 0.3023535 0.2766473), wk = 0.0040000 k( 98) = ( 0.3229167 0.2929050 0.2680021), wk = 0.0040000 k( 99) = ( 0.3125000 0.2834564 0.2593568), wk = 0.0040000 k( 100) = ( 0.3020833 0.2740079 0.2507116), wk = 0.0040000 k( 101) = ( 0.2916667 0.2645593 0.2420664), wk = 0.0040000 k( 102) = ( 0.2812500 0.2551108 0.2334211), wk = 0.0040000 k( 103) = ( 0.2708333 0.2456622 0.2247759), wk = 0.0040000 k( 104) = ( 0.2604167 0.2362137 0.2161307), wk = 0.0040000 k( 105) = ( 0.2500000 0.2267651 0.2074855), wk = 0.0040000 k( 106) = ( 0.2395833 0.2173166 0.1988402), wk = 0.0040000 k( 107) = ( 0.2291667 0.2078681 0.1901950), wk = 0.0040000 k( 108) = ( 0.2187500 0.1984195 0.1815498), wk = 0.0040000 k( 109) = ( 0.2083333 0.1889710 0.1729045), wk = 0.0040000 k( 110) = ( 0.1979167 0.1795224 0.1642593), wk = 0.0040000 k( 111) = ( 0.1875000 0.1700739 0.1556141), wk = 0.0040000 k( 112) = ( 0.1770833 0.1606253 0.1469689), wk = 0.0040000 k( 113) = ( 0.1666667 0.1511768 0.1383236), wk = 0.0040000 k( 114) = ( 0.1562500 0.1417282 0.1296784), wk = 0.0040000 k( 115) = ( 0.1458333 0.1322797 0.1210332), wk = 0.0040000 k( 116) = ( 0.1354167 0.1228311 0.1123880), wk = 0.0040000 k( 117) = ( 0.1250000 0.1133826 0.1037427), wk = 0.0040000 k( 118) = ( 0.1145833 0.1039340 0.0950975), wk = 0.0040000 k( 119) = ( 0.1041667 0.0944855 0.0864523), wk = 0.0040000 k( 120) = ( 0.0937500 0.0850369 0.0778070), wk = 0.0040000 k( 121) = ( 0.0833333 0.0755884 0.0691618), wk = 0.0040000 k( 122) = ( 0.0729167 0.0661398 0.0605166), wk = 0.0040000 k( 123) = ( 0.0625000 0.0566913 0.0518714), wk = 0.0040000 k( 124) = ( 0.0520833 0.0472427 0.0432261), wk = 0.0040000 k( 125) = ( 0.0416667 0.0377942 0.0345809), wk = 0.0040000 k( 126) = ( 0.0312500 0.0283456 0.0259357), wk = 0.0040000 k( 127) = ( 0.0208333 0.0188971 0.0172905), wk = 0.0040000 k( 128) = ( 0.0104167 0.0094486 0.0086452), wk = 0.0040000 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 131) = ( 0.0112024 -0.0010945 -0.0123016), wk = 0.0040000 k( 132) = ( 0.0224047 -0.0021890 -0.0246032), wk = 0.0040000 k( 133) = ( 0.0336071 -0.0032834 -0.0369048), wk = 0.0040000 k( 134) = ( 0.0448095 -0.0043779 -0.0492064), wk = 0.0040000 k( 135) = ( 0.0560118 -0.0054724 -0.0615079), wk = 0.0040000 k( 136) = ( 0.0672142 -0.0065669 -0.0738095), wk = 0.0040000 k( 137) = ( 0.0784165 -0.0076614 -0.0861111), wk = 0.0040000 k( 138) = ( 0.0896189 -0.0087558 -0.0984127), wk = 0.0040000 k( 139) = ( 0.1008213 -0.0098503 -0.1107143), wk = 0.0040000 k( 140) = ( 0.1120236 -0.0109448 -0.1230159), wk = 0.0040000 k( 141) = ( 0.1232260 -0.0120393 -0.1353175), wk = 0.0040000 k( 142) = ( 0.1344284 -0.0131338 -0.1476191), wk = 0.0040000 k( 143) = ( 0.1456307 -0.0142282 -0.1599207), wk = 0.0040000 k( 144) = ( 0.1568331 -0.0153227 -0.1722222), wk = 0.0040000 k( 145) = ( 0.1680354 -0.0164172 -0.1845238), wk = 0.0040000 k( 146) = ( 0.1792378 -0.0175117 -0.1968254), wk = 0.0040000 k( 147) = ( 0.1904402 -0.0186062 -0.2091270), wk = 0.0040000 k( 148) = ( 0.2016425 -0.0197006 -0.2214286), wk = 0.0040000 k( 149) = ( 0.2128449 -0.0207951 -0.2337302), wk = 0.0040000 k( 150) = ( 0.2240473 -0.0218896 -0.2460318), wk = 0.0040000 k( 151) = ( 0.2352496 -0.0229841 -0.2583334), wk = 0.0040000 k( 152) = ( 0.2464520 -0.0240786 -0.2706350), wk = 0.0040000 k( 153) = ( 0.2576543 -0.0251730 -0.2829365), wk = 0.0040000 k( 154) = ( 0.2688567 -0.0262675 -0.2952381), wk = 0.0040000 k( 155) = ( 0.2800591 -0.0273620 -0.3075397), wk = 0.0040000 k( 156) = ( 0.2912614 -0.0284565 -0.3198413), wk = 0.0040000 k( 157) = ( 0.3024638 -0.0295510 -0.3321429), wk = 0.0040000 k( 158) = ( 0.3136661 -0.0306454 -0.3444445), wk = 0.0040000 k( 159) = ( 0.3248685 -0.0317399 -0.3567461), wk = 0.0040000 k( 160) = ( 0.3360709 -0.0328344 -0.3690477), wk = 0.0040000 k( 161) = ( 0.3472732 -0.0339289 -0.3813493), wk = 0.0040000 k( 162) = ( 0.3584756 -0.0350234 -0.3936508), wk = 0.0040000 k( 163) = ( 0.3696780 -0.0361178 -0.4059524), wk = 0.0040000 k( 164) = ( 0.3808803 -0.0372123 -0.4182540), wk = 0.0040000 k( 165) = ( 0.3920827 -0.0383068 -0.4305556), wk = 0.0040000 k( 166) = ( 0.4032850 -0.0394013 -0.4428572), wk = 0.0040000 k( 167) = ( 0.4144874 -0.0404958 -0.4551588), wk = 0.0040000 k( 168) = ( 0.4256898 -0.0415902 -0.4674604), wk = 0.0040000 k( 169) = ( 0.4368921 -0.0426847 -0.4797620), wk = 0.0040000 k( 170) = ( 0.4480945 -0.0437792 -0.4920635), wk = 0.0040000 k( 171) = ( 0.4592969 -0.0448737 -0.5043651), wk = 0.0040000 k( 172) = ( 0.5407031 0.4086566 -0.0893942), wk = 0.0040000 k( 173) = ( 0.5305273 0.4198750 -0.0893942), wk = 0.0040000 k( 174) = ( 0.5203516 0.4310935 -0.0893942), wk = 0.0040000 k( 175) = ( 0.5101758 0.4423119 -0.0893942), wk = 0.0040000 k( 176) = ( 0.5000000 0.4535303 -0.0893942), wk = 0.0040000 k( 177) = ( 0.5000000 0.4535303 -0.0893942), wk = 0.0040000 k( 178) = ( 0.5015655 0.4549503 -0.0734338), wk = 0.0040000 k( 179) = ( 0.5031310 0.4563703 -0.0574734), wk = 0.0040000 k( 180) = ( 0.5046965 0.4577903 -0.0415130), wk = 0.0040000 k( 181) = ( 0.5062620 0.4592103 -0.0255526), wk = 0.0040000 k( 182) = ( 0.5078275 0.4606303 -0.0095921), wk = 0.0040000 k( 183) = ( 0.5093930 0.4620503 0.0063683), wk = 0.0040000 k( 184) = ( 0.5109585 0.4634704 0.0223287), wk = 0.0040000 k( 185) = ( 0.5125240 0.4648904 0.0382891), wk = 0.0040000 k( 186) = ( 0.5140896 0.4663104 0.0542496), wk = 0.0040000 k( 187) = ( 0.5156551 0.4677304 0.0702100), wk = 0.0040000 k( 188) = ( 0.5172206 0.4691504 0.0861704), wk = 0.0040000 k( 189) = ( 0.5187861 0.4705704 0.1021308), wk = 0.0040000 k( 190) = ( 0.5203516 0.4719904 0.1180912), wk = 0.0040000 k( 191) = ( 0.5219171 0.4734104 0.1340517), wk = 0.0040000 k( 192) = ( 0.5234826 0.4748304 0.1500121), wk = 0.0040000 k( 193) = ( 0.5250481 0.4762504 0.1659725), wk = 0.0040000 k( 194) = ( 0.5266136 0.4776704 0.1819329), wk = 0.0040000 k( 195) = ( 0.5281791 0.4790904 0.1978933), wk = 0.0040000 k( 196) = ( 0.5297446 0.4805104 0.2138537), wk = 0.0040000 k( 197) = ( 0.5313101 0.4819305 0.2298142), wk = 0.0040000 k( 198) = ( 0.5328756 0.4833505 0.2457746), wk = 0.0040000 k( 199) = ( 0.5344411 0.4847705 0.2617350), wk = 0.0040000 k( 200) = ( 0.5360066 0.4861905 0.2776954), wk = 0.0040000 k( 201) = ( 0.5375721 0.4876105 0.2936559), wk = 0.0040000 k( 202) = ( 0.5391376 0.4890305 0.3096163), wk = 0.0040000 k( 203) = ( 0.5407031 0.4904505 0.3255767), wk = 0.0040000 k( 204) = ( 0.5407031 0.4904505 0.3255767), wk = 0.0040000 k( 205) = ( 0.5348884 0.4851762 0.3383473), wk = 0.0040000 k( 206) = ( 0.5290737 0.4799019 0.3511179), wk = 0.0040000 k( 207) = ( 0.5232589 0.4746276 0.3638885), wk = 0.0040000 k( 208) = ( 0.5174442 0.4693532 0.3766591), wk = 0.0040000 k( 209) = ( 0.5116295 0.4640789 0.3894297), wk = 0.0040000 k( 210) = ( 0.5058147 0.4588046 0.4022003), wk = 0.0040000 k( 211) = ( 0.5000000 0.4535303 0.4149709), wk = 0.0040000 k( 212) = ( 0.5000000 -0.0488504 -0.0446971), wk = 0.0040000 k( 213) = ( 0.5021423 -0.0369154 -0.0337768), wk = 0.0040000 k( 214) = ( 0.5042845 -0.0249804 -0.0228565), wk = 0.0040000 k( 215) = ( 0.5064268 -0.0130454 -0.0119362), wk = 0.0040000 k( 216) = ( 0.5085691 -0.0011104 -0.0010160), wk = 0.0040000 k( 217) = ( 0.5107114 0.0108246 0.0099043), wk = 0.0040000 k( 218) = ( 0.5128536 0.0227597 0.0208246), wk = 0.0040000 k( 219) = ( 0.5149959 0.0346947 0.0317449), wk = 0.0040000 k( 220) = ( 0.5171382 0.0466297 0.0426652), wk = 0.0040000 k( 221) = ( 0.5192804 0.0585647 0.0535855), wk = 0.0040000 k( 222) = ( 0.5214227 0.0704997 0.0645058), wk = 0.0040000 k( 223) = ( 0.5235650 0.0824347 0.0754261), wk = 0.0040000 k( 224) = ( 0.5257072 0.0943697 0.0863463), wk = 0.0040000 k( 225) = ( 0.5278495 0.1063047 0.0972666), wk = 0.0040000 k( 226) = ( 0.5299918 0.1182397 0.1081869), wk = 0.0040000 k( 227) = ( 0.5321341 0.1301747 0.1191072), wk = 0.0040000 k( 228) = ( 0.5342763 0.1421097 0.1300275), wk = 0.0040000 k( 229) = ( 0.5364186 0.1540447 0.1409478), wk = 0.0040000 k( 230) = ( 0.5385609 0.1659797 0.1518681), wk = 0.0040000 k( 231) = ( 0.5407031 0.1779147 0.1627883), wk = 0.0040000 k( 232) = ( 0.5428454 0.1898498 0.1737086), wk = 0.0040000 k( 233) = ( 0.5449877 0.2017848 0.1846289), wk = 0.0040000 k( 234) = ( 0.5471299 0.2137198 0.1955492), wk = 0.0040000 k( 235) = ( 0.5492722 0.2256548 0.2064695), wk = 0.0040000 k( 236) = ( 0.5514145 0.2375898 0.2173898), wk = 0.0040000 k( 237) = ( 0.5535568 0.2495248 0.2283101), wk = 0.0040000 k( 238) = ( 0.5556990 0.2614598 0.2392304), wk = 0.0040000 k( 239) = ( 0.5578413 0.2733948 0.2501506), wk = 0.0040000 k( 240) = ( 0.5599836 0.2853298 0.2610709), wk = 0.0040000 k( 241) = ( 0.5621258 0.2972648 0.2719912), wk = 0.0040000 k( 242) = ( 0.5642681 0.3091998 0.2829115), wk = 0.0040000 k( 243) = ( 0.5664104 0.3211348 0.2938318), wk = 0.0040000 k( 244) = ( 0.5685526 0.3330699 0.3047521), wk = 0.0040000 k( 245) = ( 0.5706949 0.3450049 0.3156724), wk = 0.0040000 k( 246) = ( 0.5728372 0.3569399 0.3265926), wk = 0.0040000 k( 247) = ( 0.5749795 0.3688749 0.3375129), wk = 0.0040000 k( 248) = ( 0.5771217 0.3808099 0.3484332), wk = 0.0040000 k( 249) = ( 0.5792640 0.3927449 0.3593535), wk = 0.0040000 k( 250) = ( 0.5814063 0.4046799 0.3702738), wk = 0.0040000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0161290 0.0000000 -0.0000000), wk = 0.0040000 k( 3) = ( 0.0322581 0.0000000 -0.0000000), wk = 0.0040000 k( 4) = ( 0.0483871 -0.0000000 -0.0000000), wk = 0.0040000 k( 5) = ( 0.0645161 0.0000000 -0.0000000), wk = 0.0040000 k( 6) = ( 0.0806452 0.0000000 -0.0000000), wk = 0.0040000 k( 7) = ( 0.0967742 0.0000000 -0.0000000), wk = 0.0040000 k( 8) = ( 0.1129032 -0.0000000 -0.0000000), wk = 0.0040000 k( 9) = ( 0.1290323 0.0000000 -0.0000000), wk = 0.0040000 k( 10) = ( 0.1451613 -0.0000000 -0.0000000), wk = 0.0040000 k( 11) = ( 0.1612903 0.0000000 -0.0000000), wk = 0.0040000 k( 12) = ( 0.1774194 0.0000000 -0.0000000), wk = 0.0040000 k( 13) = ( 0.1935484 -0.0000000 -0.0000000), wk = 0.0040000 k( 14) = ( 0.2096774 0.0000000 -0.0000000), wk = 0.0040000 k( 15) = ( 0.2258064 -0.0000000 -0.0000000), wk = 0.0040000 k( 16) = ( 0.2419355 -0.0000000 -0.0000000), wk = 0.0040000 k( 17) = ( 0.2580645 0.0000000 -0.0000000), wk = 0.0040000 k( 18) = ( 0.2741936 0.0000000 -0.0000000), wk = 0.0040000 k( 19) = ( 0.2903226 -0.0000000 -0.0000000), wk = 0.0040000 k( 20) = ( 0.3064516 -0.0000000 -0.0000000), wk = 0.0040000 k( 21) = ( 0.3225807 0.0000000 -0.0000000), wk = 0.0040000 k( 22) = ( 0.3387097 0.0000000 -0.0000000), wk = 0.0040000 k( 23) = ( 0.3548387 0.0000000 -0.0000000), wk = 0.0040000 k( 24) = ( 0.3709677 -0.0000000 -0.0000000), wk = 0.0040000 k( 25) = ( 0.3870968 0.0000000 -0.0000000), wk = 0.0040000 k( 26) = ( 0.4032258 0.0000000 -0.0000000), wk = 0.0040000 k( 27) = ( 0.4193548 0.0000000 -0.0000000), wk = 0.0040000 k( 28) = ( 0.4354839 0.0000000 -0.0000000), wk = 0.0040000 k( 29) = ( 0.4516129 -0.0000000 -0.0000000), wk = 0.0040000 k( 30) = ( 0.4677419 0.0000000 -0.0000000), wk = 0.0040000 k( 31) = ( 0.4838710 0.0000000 -0.0000000), wk = 0.0040000 k( 32) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040000 k( 33) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040000 k( 34) = ( 0.5000000 0.0110156 -0.0110156), wk = 0.0040000 k( 35) = ( 0.5000000 0.0220313 -0.0220313), wk = 0.0040000 k( 36) = ( 0.5000000 0.0330469 -0.0330469), wk = 0.0040000 k( 37) = ( 0.5000000 0.0440625 -0.0440625), wk = 0.0040000 k( 38) = ( 0.5000000 0.0550781 -0.0550781), wk = 0.0040000 k( 39) = ( 0.5000000 0.0660938 -0.0660938), wk = 0.0040000 k( 40) = ( 0.5000000 0.0771094 -0.0771094), wk = 0.0040000 k( 41) = ( 0.5000000 0.0881250 -0.0881250), wk = 0.0040000 k( 42) = ( 0.5000000 0.0991406 -0.0991406), wk = 0.0040000 k( 43) = ( 0.5000000 0.1101562 -0.1101562), wk = 0.0040000 k( 44) = ( 0.5000000 0.1211719 -0.1211719), wk = 0.0040000 k( 45) = ( 0.5000000 0.1321875 -0.1321875), wk = 0.0040000 k( 46) = ( 0.5000000 0.1432031 -0.1432031), wk = 0.0040000 k( 47) = ( 0.5000000 0.1542187 -0.1542187), wk = 0.0040000 k( 48) = ( 0.5000000 0.1652344 -0.1652344), wk = 0.0040000 k( 49) = ( 0.5000000 0.1762500 -0.1762500), wk = 0.0040000 k( 50) = ( 0.5000000 0.1872656 -0.1872656), wk = 0.0040000 k( 51) = ( 0.5000000 0.1982812 -0.1982812), wk = 0.0040000 k( 52) = ( 0.5000000 0.2092969 -0.2092969), wk = 0.0040000 k( 53) = ( 0.5000000 0.2203125 -0.2203125), wk = 0.0040000 k( 54) = ( 0.5000000 0.2313281 -0.2313281), wk = 0.0040000 k( 55) = ( 0.5000000 0.2423437 -0.2423437), wk = 0.0040000 k( 56) = ( 0.5000000 0.2533594 -0.2533594), wk = 0.0040000 k( 57) = ( 0.5000000 0.2643750 -0.2643750), wk = 0.0040000 k( 58) = ( 0.5000000 0.2753906 -0.2753906), wk = 0.0040000 k( 59) = ( 0.5000000 0.2864062 -0.2864062), wk = 0.0040000 k( 60) = ( 0.5000000 0.2974219 -0.2974219), wk = 0.0040000 k( 61) = ( 0.5000000 0.3084375 -0.3084375), wk = 0.0040000 k( 62) = ( 0.5000000 0.3194531 -0.3194531), wk = 0.0040000 k( 63) = ( 0.5000000 0.3304687 -0.3304687), wk = 0.0040000 k( 64) = ( 0.5000000 0.3414844 -0.3414844), wk = 0.0040000 k( 65) = ( 0.5000000 0.3525000 -0.3525000), wk = 0.0040000 k( 66) = ( 0.5000000 0.3635156 -0.3635156), wk = 0.0040000 k( 67) = ( 0.5000000 0.3745312 -0.3745312), wk = 0.0040000 k( 68) = ( 0.5000000 0.3855469 -0.3855469), wk = 0.0040000 k( 69) = ( 0.5000000 0.3965625 -0.3965625), wk = 0.0040000 k( 70) = ( 0.5000000 0.4075781 -0.4075781), wk = 0.0040000 k( 71) = ( 0.5000000 0.4185937 -0.4185937), wk = 0.0040000 k( 72) = ( 0.5814063 0.5000000 0.4185937), wk = 0.0040000 k( 73) = ( 0.5712305 0.5000000 0.4287695), wk = 0.0040000 k( 74) = ( 0.5610547 0.5000000 0.4389453), wk = 0.0040000 k( 75) = ( 0.5508789 0.5000000 0.4491211), wk = 0.0040000 k( 76) = ( 0.5407031 0.5000000 0.4592969), wk = 0.0040000 k( 77) = ( 0.5305273 0.5000000 0.4694727), wk = 0.0040000 k( 78) = ( 0.5203516 0.5000000 0.4796484), wk = 0.0040000 k( 79) = ( 0.5101758 0.5000000 0.4898242), wk = 0.0040000 k( 80) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040000 k( 81) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040000 k( 82) = ( 0.4895833 0.4895833 0.4895833), wk = 0.0040000 k( 83) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0040000 k( 84) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0040000 k( 85) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0040000 k( 86) = ( 0.4479167 0.4479167 0.4479167), wk = 0.0040000 k( 87) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0040000 k( 88) = ( 0.4270833 0.4270833 0.4270833), wk = 0.0040000 k( 89) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0040000 k( 90) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0040000 k( 91) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0040000 k( 92) = ( 0.3854167 0.3854167 0.3854167), wk = 0.0040000 k( 93) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0040000 k( 94) = ( 0.3645833 0.3645833 0.3645833), wk = 0.0040000 k( 95) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0040000 k( 96) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0040000 k( 97) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0040000 k( 98) = ( 0.3229167 0.3229167 0.3229167), wk = 0.0040000 k( 99) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0040000 k( 100) = ( 0.3020833 0.3020833 0.3020833), wk = 0.0040000 k( 101) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0040000 k( 102) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0040000 k( 103) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0040000 k( 104) = ( 0.2604167 0.2604167 0.2604167), wk = 0.0040000 k( 105) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0040000 k( 106) = ( 0.2395833 0.2395833 0.2395833), wk = 0.0040000 k( 107) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0040000 k( 108) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0040000 k( 109) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0040000 k( 110) = ( 0.1979167 0.1979167 0.1979167), wk = 0.0040000 k( 111) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0040000 k( 112) = ( 0.1770833 0.1770833 0.1770833), wk = 0.0040000 k( 113) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0040000 k( 114) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0040000 k( 115) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0040000 k( 116) = ( 0.1354167 0.1354167 0.1354167), wk = 0.0040000 k( 117) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0040000 k( 118) = ( 0.1145833 0.1145833 0.1145833), wk = 0.0040000 k( 119) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0040000 k( 120) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0040000 k( 121) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0040000 k( 122) = ( 0.0729167 0.0729167 0.0729167), wk = 0.0040000 k( 123) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0040000 k( 124) = ( 0.0520833 0.0520833 0.0520833), wk = 0.0040000 k( 125) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0040000 k( 126) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0040000 k( 127) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0040000 k( 128) = ( 0.0104167 0.0104167 0.0104167), wk = 0.0040000 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 131) = ( 0.0112024 -0.0000000 -0.0112024), wk = 0.0040000 k( 132) = ( 0.0224047 0.0000000 -0.0224047), wk = 0.0040000 k( 133) = ( 0.0336071 0.0000000 -0.0336071), wk = 0.0040000 k( 134) = ( 0.0448095 0.0000000 -0.0448095), wk = 0.0040000 k( 135) = ( 0.0560118 0.0000000 -0.0560118), wk = 0.0040000 k( 136) = ( 0.0672142 0.0000000 -0.0672142), wk = 0.0040000 k( 137) = ( 0.0784165 0.0000000 -0.0784165), wk = 0.0040000 k( 138) = ( 0.0896189 0.0000000 -0.0896189), wk = 0.0040000 k( 139) = ( 0.1008213 0.0000000 -0.1008213), wk = 0.0040000 k( 140) = ( 0.1120236 -0.0000000 -0.1120236), wk = 0.0040000 k( 141) = ( 0.1232260 0.0000000 -0.1232260), wk = 0.0040000 k( 142) = ( 0.1344284 0.0000000 -0.1344284), wk = 0.0040000 k( 143) = ( 0.1456307 0.0000000 -0.1456307), wk = 0.0040000 k( 144) = ( 0.1568331 0.0000000 -0.1568331), wk = 0.0040000 k( 145) = ( 0.1680354 0.0000000 -0.1680354), wk = 0.0040000 k( 146) = ( 0.1792378 0.0000000 -0.1792378), wk = 0.0040000 k( 147) = ( 0.1904402 -0.0000000 -0.1904402), wk = 0.0040000 k( 148) = ( 0.2016425 0.0000000 -0.2016425), wk = 0.0040000 k( 149) = ( 0.2128449 0.0000000 -0.2128449), wk = 0.0040000 k( 150) = ( 0.2240473 0.0000000 -0.2240473), wk = 0.0040000 k( 151) = ( 0.2352496 0.0000000 -0.2352496), wk = 0.0040000 k( 152) = ( 0.2464520 0.0000000 -0.2464520), wk = 0.0040000 k( 153) = ( 0.2576543 0.0000000 -0.2576543), wk = 0.0040000 k( 154) = ( 0.2688567 0.0000000 -0.2688567), wk = 0.0040000 k( 155) = ( 0.2800591 0.0000000 -0.2800591), wk = 0.0040000 k( 156) = ( 0.2912614 -0.0000000 -0.2912614), wk = 0.0040000 k( 157) = ( 0.3024638 -0.0000000 -0.3024638), wk = 0.0040000 k( 158) = ( 0.3136661 0.0000000 -0.3136661), wk = 0.0040000 k( 159) = ( 0.3248685 0.0000000 -0.3248685), wk = 0.0040000 k( 160) = ( 0.3360709 0.0000000 -0.3360709), wk = 0.0040000 k( 161) = ( 0.3472732 -0.0000000 -0.3472732), wk = 0.0040000 k( 162) = ( 0.3584756 0.0000000 -0.3584756), wk = 0.0040000 k( 163) = ( 0.3696780 0.0000000 -0.3696780), wk = 0.0040000 k( 164) = ( 0.3808803 0.0000000 -0.3808803), wk = 0.0040000 k( 165) = ( 0.3920827 0.0000000 -0.3920827), wk = 0.0040000 k( 166) = ( 0.4032850 0.0000000 -0.4032850), wk = 0.0040000 k( 167) = ( 0.4144874 0.0000000 -0.4144874), wk = 0.0040000 k( 168) = ( 0.4256898 0.0000000 -0.4256898), wk = 0.0040000 k( 169) = ( 0.4368921 0.0000000 -0.4368921), wk = 0.0040000 k( 170) = ( 0.4480945 0.0000000 -0.4480945), wk = 0.0040000 k( 171) = ( 0.4592969 0.0000000 -0.4592969), wk = 0.0040000 k( 172) = ( 0.5407031 0.4592969 -0.0000000), wk = 0.0040000 k( 173) = ( 0.5305273 0.4694727 -0.0000000), wk = 0.0040000 k( 174) = ( 0.5203516 0.4796484 -0.0000000), wk = 0.0040000 k( 175) = ( 0.5101758 0.4898242 0.0000000), wk = 0.0040000 k( 176) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0040000 k( 177) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0040000 k( 178) = ( 0.5015655 0.5015655 0.0160998), wk = 0.0040000 k( 179) = ( 0.5031310 0.5031310 0.0321995), wk = 0.0040000 k( 180) = ( 0.5046965 0.5046965 0.0482993), wk = 0.0040000 k( 181) = ( 0.5062620 0.5062620 0.0643990), wk = 0.0040000 k( 182) = ( 0.5078275 0.5078275 0.0804988), wk = 0.0040000 k( 183) = ( 0.5093930 0.5093930 0.0965986), wk = 0.0040000 k( 184) = ( 0.5109585 0.5109585 0.1126983), wk = 0.0040000 k( 185) = ( 0.5125240 0.5125240 0.1287981), wk = 0.0040000 k( 186) = ( 0.5140896 0.5140896 0.1448978), wk = 0.0040000 k( 187) = ( 0.5156551 0.5156551 0.1609976), wk = 0.0040000 k( 188) = ( 0.5172206 0.5172206 0.1770973), wk = 0.0040000 k( 189) = ( 0.5187861 0.5187861 0.1931971), wk = 0.0040000 k( 190) = ( 0.5203516 0.5203516 0.2092969), wk = 0.0040000 k( 191) = ( 0.5219171 0.5219171 0.2253966), wk = 0.0040000 k( 192) = ( 0.5234826 0.5234826 0.2414964), wk = 0.0040000 k( 193) = ( 0.5250481 0.5250481 0.2575961), wk = 0.0040000 k( 194) = ( 0.5266136 0.5266136 0.2736959), wk = 0.0040000 k( 195) = ( 0.5281791 0.5281791 0.2897957), wk = 0.0040000 k( 196) = ( 0.5297446 0.5297446 0.3058954), wk = 0.0040000 k( 197) = ( 0.5313101 0.5313101 0.3219952), wk = 0.0040000 k( 198) = ( 0.5328756 0.5328756 0.3380949), wk = 0.0040000 k( 199) = ( 0.5344411 0.5344411 0.3541947), wk = 0.0040000 k( 200) = ( 0.5360066 0.5360066 0.3702944), wk = 0.0040000 k( 201) = ( 0.5375721 0.5375721 0.3863942), wk = 0.0040000 k( 202) = ( 0.5391376 0.5391376 0.4024940), wk = 0.0040000 k( 203) = ( 0.5407031 0.5407031 0.4185937), wk = 0.0040000 k( 204) = ( 0.5407031 0.5407031 0.4185937), wk = 0.0040000 k( 205) = ( 0.5348884 0.5348884 0.4302232), wk = 0.0040000 k( 206) = ( 0.5290737 0.5290737 0.4418527), wk = 0.0040000 k( 207) = ( 0.5232589 0.5232589 0.4534821), wk = 0.0040000 k( 208) = ( 0.5174442 0.5174442 0.4651116), wk = 0.0040000 k( 209) = ( 0.5116295 0.5116295 0.4767411), wk = 0.0040000 k( 210) = ( 0.5058147 0.5058147 0.4883705), wk = 0.0040000 k( 211) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0040000 k( 212) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0040000 k( 213) = ( 0.5021423 0.0120868 0.0120868), wk = 0.0040000 k( 214) = ( 0.5042845 0.0241735 0.0241735), wk = 0.0040000 k( 215) = ( 0.5064268 0.0362603 0.0362603), wk = 0.0040000 k( 216) = ( 0.5085691 0.0483470 0.0483470), wk = 0.0040000 k( 217) = ( 0.5107114 0.0604338 0.0604338), wk = 0.0040000 k( 218) = ( 0.5128536 0.0725206 0.0725206), wk = 0.0040000 k( 219) = ( 0.5149959 0.0846073 0.0846073), wk = 0.0040000 k( 220) = ( 0.5171382 0.0966941 0.0966941), wk = 0.0040000 k( 221) = ( 0.5192804 0.1087808 0.1087808), wk = 0.0040000 k( 222) = ( 0.5214227 0.1208676 0.1208676), wk = 0.0040000 k( 223) = ( 0.5235650 0.1329544 0.1329544), wk = 0.0040000 k( 224) = ( 0.5257072 0.1450411 0.1450411), wk = 0.0040000 k( 225) = ( 0.5278495 0.1571279 0.1571279), wk = 0.0040000 k( 226) = ( 0.5299918 0.1692146 0.1692146), wk = 0.0040000 k( 227) = ( 0.5321341 0.1813014 0.1813014), wk = 0.0040000 k( 228) = ( 0.5342763 0.1933882 0.1933882), wk = 0.0040000 k( 229) = ( 0.5364186 0.2054749 0.2054749), wk = 0.0040000 k( 230) = ( 0.5385609 0.2175617 0.2175617), wk = 0.0040000 k( 231) = ( 0.5407031 0.2296484 0.2296484), wk = 0.0040000 k( 232) = ( 0.5428454 0.2417352 0.2417352), wk = 0.0040000 k( 233) = ( 0.5449877 0.2538220 0.2538220), wk = 0.0040000 k( 234) = ( 0.5471299 0.2659087 0.2659087), wk = 0.0040000 k( 235) = ( 0.5492722 0.2779955 0.2779955), wk = 0.0040000 k( 236) = ( 0.5514145 0.2900822 0.2900822), wk = 0.0040000 k( 237) = ( 0.5535568 0.3021690 0.3021690), wk = 0.0040000 k( 238) = ( 0.5556990 0.3142558 0.3142558), wk = 0.0040000 k( 239) = ( 0.5578413 0.3263425 0.3263425), wk = 0.0040000 k( 240) = ( 0.5599836 0.3384293 0.3384293), wk = 0.0040000 k( 241) = ( 0.5621258 0.3505160 0.3505160), wk = 0.0040000 k( 242) = ( 0.5642681 0.3626028 0.3626028), wk = 0.0040000 k( 243) = ( 0.5664104 0.3746896 0.3746896), wk = 0.0040000 k( 244) = ( 0.5685526 0.3867763 0.3867763), wk = 0.0040000 k( 245) = ( 0.5706949 0.3988631 0.3988631), wk = 0.0040000 k( 246) = ( 0.5728372 0.4109498 0.4109498), wk = 0.0040000 k( 247) = ( 0.5749795 0.4230366 0.4230366), wk = 0.0040000 k( 248) = ( 0.5771217 0.4351233 0.4351233), wk = 0.0040000 k( 249) = ( 0.5792640 0.4472101 0.4472101), wk = 0.0040000 k( 250) = ( 0.5814063 0.4592969 0.4592969), wk = 0.0040000 Dense grid: 36699 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 26921 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 198, 46) NL pseudopotentials 0.35 Mb ( 99, 232) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.01 Mb ( 782) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 198, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.33 Mb ( 232, 2, 46) The potential is recalculated from file : ./GeP3.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.9 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.6 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.2 secs Computing kpt #: 10 total cpu time spent up to now is 5.7 secs Computing kpt #: 11 total cpu time spent up to now is 6.1 secs Computing kpt #: 12 total cpu time spent up to now is 6.5 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.4 secs Computing kpt #: 15 total cpu time spent up to now is 7.8 secs Computing kpt #: 16 total cpu time spent up to now is 8.3 secs Computing kpt #: 17 total cpu time spent up to now is 8.8 secs Computing kpt #: 18 total cpu time spent up to now is 9.2 secs Computing kpt #: 19 total cpu time spent up to now is 9.7 secs Computing kpt #: 20 total cpu time spent up to now is 10.1 secs Computing kpt #: 21 total cpu time spent up to now is 10.5 secs Computing kpt #: 22 total cpu time spent up to now is 10.9 secs Computing kpt #: 23 total cpu time spent up to now is 11.3 secs Computing kpt #: 24 total cpu time spent up to now is 11.7 secs Computing kpt #: 25 total cpu time spent up to now is 12.2 secs Computing kpt #: 26 total cpu time spent up to now is 12.6 secs Computing kpt #: 27 total cpu time spent up to now is 13.0 secs Computing kpt #: 28 total cpu time spent up to now is 13.5 secs Computing kpt #: 29 total cpu time spent up to now is 14.0 secs Computing kpt #: 30 total cpu time spent up to now is 14.5 secs Computing kpt #: 31 total cpu time spent up to now is 15.0 secs Computing kpt #: 32 total cpu time spent up to now is 15.5 secs Computing kpt #: 33 total cpu time spent up to now is 16.0 secs Computing kpt #: 34 total cpu time spent up to now is 16.4 secs Computing kpt #: 35 total cpu time spent up to now is 16.9 secs Computing kpt #: 36 total cpu time spent up to now is 17.4 secs Computing kpt #: 37 total cpu time spent up to now is 17.9 secs Computing kpt #: 38 total cpu time spent up to now is 18.4 secs Computing kpt #: 39 total cpu time spent up to now is 18.9 secs Computing kpt #: 40 total cpu time spent up to now is 19.4 secs Computing kpt #: 41 total cpu time spent up to now is 19.9 secs Computing kpt #: 42 total cpu time spent up to now is 20.3 secs Computing kpt #: 43 total cpu time spent up to now is 20.7 secs Computing kpt #: 44 total cpu time spent up to now is 21.2 secs Computing kpt #: 45 total cpu time spent up to now is 21.6 secs Computing kpt #: 46 total cpu time spent up to now is 22.0 secs Computing kpt #: 47 total cpu time spent up to now is 22.5 secs Computing kpt #: 48 total cpu time spent up to now is 22.9 secs Computing kpt #: 49 total cpu time spent up to now is 23.4 secs Computing kpt #: 50 total cpu time spent up to now is 23.8 secs Computing kpt #: 51 total cpu time spent up to now is 24.2 secs Computing kpt #: 52 total cpu time spent up to now is 24.6 secs Computing kpt #: 53 total cpu time spent up to now is 25.0 secs Computing kpt #: 54 total cpu time spent up to now is 25.4 secs Computing kpt #: 55 total cpu time spent up to now is 25.8 secs Computing kpt #: 56 total cpu time spent up to now is 26.2 secs Computing kpt #: 57 total cpu time spent up to now is 26.6 secs Computing kpt #: 58 total cpu time spent up to now is 27.0 secs Computing kpt #: 59 total cpu time spent up to now is 27.4 secs Computing kpt #: 60 total cpu time spent up to now is 27.9 secs Computing kpt #: 61 total cpu time spent up to now is 28.3 secs Computing kpt #: 62 total cpu time spent up to now is 28.8 secs Computing kpt #: 63 total cpu time spent up to now is 29.3 secs Computing kpt #: 64 total cpu time spent up to now is 29.9 secs Computing kpt #: 65 total cpu time spent up to now is 30.4 secs Computing kpt #: 66 total cpu time spent up to now is 30.9 secs Computing kpt #: 67 total cpu time spent up to now is 31.5 secs Computing kpt #: 68 total cpu time spent up to now is 32.1 secs Computing kpt #: 69 total cpu time spent up to now is 32.7 secs Computing kpt #: 70 total cpu time spent up to now is 33.3 secs Computing kpt #: 71 total cpu time spent up to now is 33.9 secs Computing kpt #: 72 total cpu time spent up to now is 34.5 secs Computing kpt #: 73 total cpu time spent up to now is 35.2 secs Computing kpt #: 74 total cpu time spent up to now is 35.9 secs Computing kpt #: 75 total cpu time spent up to now is 36.6 secs Computing kpt #: 76 total cpu time spent up to now is 37.3 secs Computing kpt #: 77 total cpu time spent up to now is 38.0 secs Computing kpt #: 78 total cpu time spent up to now is 38.7 secs Computing kpt #: 79 total cpu time spent up to now is 39.4 secs Computing kpt #: 80 total cpu time spent up to now is 40.1 secs Computing kpt #: 81 total cpu time spent up to now is 40.8 secs Computing kpt #: 82 total cpu time spent up to now is 41.5 secs Computing kpt #: 83 total cpu time spent up to now is 42.2 secs Computing kpt #: 84 total cpu time spent up to now is 43.0 secs Computing kpt #: 85 total cpu time spent up to now is 43.7 secs Computing kpt #: 86 total cpu time spent up to now is 44.4 secs Computing kpt #: 87 total cpu time spent up to now is 45.2 secs Computing kpt #: 88 total cpu time spent up to now is 45.9 secs Computing kpt #: 89 total cpu time spent up to now is 46.8 secs Computing kpt #: 90 total cpu time spent up to now is 47.6 secs Computing kpt #: 91 total cpu time spent up to now is 48.3 secs Computing kpt #: 92 total cpu time spent up to now is 49.2 secs Computing kpt #: 93 total cpu time spent up to now is 50.0 secs Computing kpt #: 94 total cpu time spent up to now is 50.9 secs Computing kpt #: 95 total cpu time spent up to now is 51.5 secs Computing kpt #: 96 total cpu time spent up to now is 52.2 secs Computing kpt #: 97 total cpu time spent up to now is 52.8 secs Computing kpt #: 98 total cpu time spent up to now is 53.4 secs Computing kpt #: 99 total cpu time spent up to now is 53.9 secs Computing kpt #: 100 total cpu time spent up to now is 54.5 secs Computing kpt #: 101 total cpu time spent up to now is 54.9 secs Computing kpt #: 102 total cpu time spent up to now is 55.3 secs Computing kpt #: 103 total cpu time spent up to now is 55.8 secs Computing kpt #: 104 total cpu time spent up to now is 56.3 secs Computing kpt #: 105 total cpu time spent up to now is 56.7 secs Computing kpt #: 106 total cpu time spent up to now is 57.1 secs Computing kpt #: 107 total cpu time spent up to now is 57.6 secs Computing kpt #: 108 total cpu time spent up to now is 58.0 secs Computing kpt #: 109 total cpu time spent up to now is 58.5 secs Computing kpt #: 110 total cpu time spent up to now is 58.9 secs Computing kpt #: 111 total cpu time spent up to now is 59.3 secs Computing kpt #: 112 total cpu time spent up to now is 59.8 secs Computing kpt #: 113 total cpu time spent up to now is 60.2 secs Computing kpt #: 114 total cpu time spent up to now is 60.6 secs Computing kpt #: 115 total cpu time spent up to now is 61.0 secs Computing kpt #: 116 total cpu time spent up to now is 61.4 secs Computing kpt #: 117 total cpu time spent up to now is 61.8 secs Computing kpt #: 118 total cpu time spent up to now is 62.2 secs Computing kpt #: 119 total cpu time spent up to now is 62.6 secs Computing kpt #: 120 total cpu time spent up to now is 63.0 secs Computing kpt #: 121 total cpu time spent up to now is 63.4 secs Computing kpt #: 122 total cpu time spent up to now is 63.9 secs Computing kpt #: 123 total cpu time spent up to now is 64.3 secs Computing kpt #: 124 total cpu time spent up to now is 64.7 secs Computing kpt #: 125 total cpu time spent up to now is 65.1 secs Computing kpt #: 126 total cpu time spent up to now is 65.5 secs Computing kpt #: 127 total cpu time spent up to now is 65.9 secs Computing kpt #: 128 total cpu time spent up to now is 66.3 secs Computing kpt #: 129 total cpu time spent up to now is 66.7 secs Computing kpt #: 130 total cpu time spent up to now is 67.1 secs Computing kpt #: 131 total cpu time spent up to now is 67.6 secs Computing kpt #: 132 total cpu time spent up to now is 68.0 secs Computing kpt #: 133 total cpu time spent up to now is 68.4 secs Computing kpt #: 134 total cpu time spent up to now is 68.8 secs Computing kpt #: 135 total cpu time spent up to now is 69.3 secs Computing kpt #: 136 total cpu time spent up to now is 69.7 secs Computing kpt #: 137 total cpu time spent up to now is 70.1 secs Computing kpt #: 138 total cpu time spent up to now is 70.5 secs Computing kpt #: 139 total cpu time spent up to now is 71.0 secs Computing kpt #: 140 total cpu time spent up to now is 71.4 secs Computing kpt #: 141 total cpu time spent up to now is 71.8 secs Computing kpt #: 142 total cpu time spent up to now is 72.3 secs Computing kpt #: 143 total cpu time spent up to now is 72.7 secs Computing kpt #: 144 total cpu time spent up to now is 73.2 secs Computing kpt #: 145 total cpu time spent up to now is 73.6 secs Computing kpt #: 146 total cpu time spent up to now is 74.1 secs Computing kpt #: 147 total cpu time spent up to now is 74.5 secs Computing kpt #: 148 total cpu time spent up to now is 75.0 secs Computing kpt #: 149 total cpu time spent up to now is 75.4 secs Computing kpt #: 150 total cpu time spent up to now is 75.9 secs Computing kpt #: 151 total cpu time spent up to now is 76.4 secs Computing kpt #: 152 total cpu time spent up to now is 76.9 secs Computing kpt #: 153 total cpu time spent up to now is 77.4 secs Computing kpt #: 154 total cpu time spent up to now is 77.9 secs Computing kpt #: 155 total cpu time spent up to now is 78.4 secs Computing kpt #: 156 total cpu time spent up to now is 78.9 secs Computing kpt #: 157 total cpu time spent up to now is 80.9 secs Computing kpt #: 158 total cpu time spent up to now is 81.4 secs Computing kpt #: 159 total cpu time spent up to now is 81.9 secs Computing kpt #: 160 total cpu time spent up to now is 82.4 secs Computing kpt #: 161 total cpu time spent up to now is 82.8 secs Computing kpt #: 162 total cpu time spent up to now is 83.2 secs Computing kpt #: 163 total cpu time spent up to now is 83.6 secs Computing kpt #: 164 total cpu time spent up to now is 84.1 secs Computing kpt #: 165 total cpu time spent up to now is 84.5 secs Computing kpt #: 166 total cpu time spent up to now is 84.9 secs Computing kpt #: 167 total cpu time spent up to now is 85.4 secs Computing kpt #: 168 total cpu time spent up to now is 85.8 secs Computing kpt #: 169 total cpu time spent up to now is 86.2 secs Computing kpt #: 170 total cpu time spent up to now is 86.6 secs Computing kpt #: 171 total cpu time spent up to now is 87.1 secs Computing kpt #: 172 total cpu time spent up to now is 87.5 secs Computing kpt #: 173 total cpu time spent up to now is 87.9 secs Computing kpt #: 174 total cpu time spent up to now is 88.3 secs Computing kpt #: 175 total cpu time spent up to now is 88.7 secs Computing kpt #: 176 total cpu time spent up to now is 89.1 secs Computing kpt #: 177 total cpu time spent up to now is 89.6 secs Computing kpt #: 178 total cpu time spent up to now is 90.0 secs Computing kpt #: 179 total cpu time spent up to now is 90.4 secs Computing kpt #: 180 total cpu time spent up to now is 90.8 secs Computing kpt #: 181 total cpu time spent up to now is 91.2 secs Computing kpt #: 182 total cpu time spent up to now is 91.6 secs Computing kpt #: 183 total cpu time spent up to now is 92.0 secs Computing kpt #: 184 total cpu time spent up to now is 92.4 secs Computing kpt #: 185 total cpu time spent up to now is 92.8 secs Computing kpt #: 186 total cpu time spent up to now is 93.2 secs Computing kpt #: 187 total cpu time spent up to now is 93.6 secs Computing kpt #: 188 total cpu time spent up to now is 94.0 secs Computing kpt #: 189 total cpu time spent up to now is 94.4 secs Computing kpt #: 190 total cpu time spent up to now is 94.9 secs Computing kpt #: 191 total cpu time spent up to now is 95.3 secs Computing kpt #: 192 total cpu time spent up to now is 95.8 secs Computing kpt #: 193 total cpu time spent up to now is 96.2 secs Computing kpt #: 194 total cpu time spent up to now is 96.7 secs Computing kpt #: 195 total cpu time spent up to now is 97.2 secs Computing kpt #: 196 total cpu time spent up to now is 97.7 secs Computing kpt #: 197 total cpu time spent up to now is 98.2 secs Computing kpt #: 198 total cpu time spent up to now is 98.7 secs Computing kpt #: 199 total cpu time spent up to now is 99.2 secs Computing kpt #: 200 total cpu time spent up to now is 99.8 secs Computing kpt #: 201 total cpu time spent up to now is 100.4 secs Computing kpt #: 202 total cpu time spent up to now is 101.1 secs Computing kpt #: 203 total cpu time spent up to now is 101.7 secs Computing kpt #: 204 total cpu time spent up to now is 102.3 secs Computing kpt #: 205 total cpu time spent up to now is 102.9 secs Computing kpt #: 206 total cpu time spent up to now is 103.5 secs Computing kpt #: 207 total cpu time spent up to now is 104.2 secs Computing kpt #: 208 total cpu time spent up to now is 104.9 secs Computing kpt #: 209 total cpu time spent up to now is 105.6 secs Computing kpt #: 210 total cpu time spent up to now is 106.3 secs Computing kpt #: 211 total cpu time spent up to now is 107.0 secs Computing kpt #: 212 total cpu time spent up to now is 107.5 secs Computing kpt #: 213 total cpu time spent up to now is 107.9 secs Computing kpt #: 214 total cpu time spent up to now is 108.4 secs Computing kpt #: 215 total cpu time spent up to now is 108.9 secs Computing kpt #: 216 total cpu time spent up to now is 109.4 secs Computing kpt #: 217 total cpu time spent up to now is 109.9 secs Computing kpt #: 218 total cpu time spent up to now is 110.4 secs Computing kpt #: 219 total cpu time spent up to now is 110.9 secs Computing kpt #: 220 total cpu time spent up to now is 111.4 secs Computing kpt #: 221 total cpu time spent up to now is 111.9 secs Computing kpt #: 222 total cpu time spent up to now is 112.4 secs Computing kpt #: 223 total cpu time spent up to now is 112.8 secs Computing kpt #: 224 total cpu time spent up to now is 113.2 secs Computing kpt #: 225 total cpu time spent up to now is 113.6 secs Computing kpt #: 226 total cpu time spent up to now is 114.1 secs Computing kpt #: 227 total cpu time spent up to now is 114.5 secs Computing kpt #: 228 total cpu time spent up to now is 114.9 secs Computing kpt #: 229 total cpu time spent up to now is 115.3 secs Computing kpt #: 230 total cpu time spent up to now is 115.7 secs Computing kpt #: 231 total cpu time spent up to now is 116.1 secs Computing kpt #: 232 total cpu time spent up to now is 116.5 secs Computing kpt #: 233 total cpu time spent up to now is 117.0 secs Computing kpt #: 234 total cpu time spent up to now is 117.5 secs Computing kpt #: 235 total cpu time spent up to now is 117.9 secs Computing kpt #: 236 total cpu time spent up to now is 118.4 secs Computing kpt #: 237 total cpu time spent up to now is 118.9 secs Computing kpt #: 238 total cpu time spent up to now is 119.4 secs Computing kpt #: 239 total cpu time spent up to now is 119.9 secs Computing kpt #: 240 total cpu time spent up to now is 120.5 secs Computing kpt #: 241 total cpu time spent up to now is 121.0 secs Computing kpt #: 242 total cpu time spent up to now is 121.6 secs Computing kpt #: 243 total cpu time spent up to now is 122.2 secs Computing kpt #: 244 total cpu time spent up to now is 122.8 secs Computing kpt #: 245 total cpu time spent up to now is 123.4 secs Computing kpt #: 246 total cpu time spent up to now is 124.0 secs Computing kpt #: 247 total cpu time spent up to now is 124.7 secs Computing kpt #: 248 total cpu time spent up to now is 125.4 secs Computing kpt #: 249 total cpu time spent up to now is 126.0 secs Computing kpt #: 250 total cpu time spent up to now is 126.6 secs ethr = 2.63E-08, avg # of iterations = 25.1 total cpu time spent up to now is 126.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3389 PWs) bands (ev): -7.4121 -7.4121 -4.5107 -4.5107 -4.5088 -4.5088 -1.6441 -1.6441 -1.1035 -1.1035 -1.0995 -1.0995 -0.5070 -0.5070 2.5657 2.5657 2.5749 2.5749 3.1150 3.1150 3.6030 3.6030 3.6939 3.6939 4.1358 4.1358 4.1536 4.1536 4.8170 4.8170 4.8785 4.8785 5.7804 5.7804 6.5092 6.5092 6.6135 6.6135 6.6643 6.6643 9.1573 9.1573 9.4741 9.4741 9.4813 9.4813 k = 0.0161-0.0016-0.0014 ( 3393 PWs) bands (ev): -7.4112 -7.4112 -4.5124 -4.5124 -4.5090 -4.5090 -1.6525 -1.6525 -1.1024 -1.1024 -1.0915 -1.0915 -0.5046 -0.5046 2.5610 2.5610 2.5713 2.5713 3.1179 3.1179 3.5785 3.5785 3.7131 3.7131 4.1377 4.1377 4.1568 4.1568 4.8211 4.8211 4.8834 4.8834 5.7612 5.7612 6.5169 6.5169 6.6179 6.6179 6.6667 6.6667 9.1619 9.1619 9.4781 9.4781 9.4860 9.4860 k = 0.0323-0.0032-0.0029 ( 3394 PWs) bands (ev): -7.4085 -7.4085 -4.5189 -4.5189 -4.5081 -4.5081 -1.6755 -1.6755 -1.1035 -1.1035 -1.0649 -1.0649 -0.4972 -0.4972 2.5437 2.5437 2.5646 2.5646 3.1259 3.1259 3.5309 3.5309 3.7449 3.7449 4.1388 4.1388 4.1711 4.1711 4.8274 4.8274 4.9039 4.9039 5.7088 5.7088 6.5252 6.5252 6.6251 6.6251 6.6891 6.6891 9.1753 9.1753 9.4874 9.4874 9.5028 9.5028 k = 0.0484-0.0047-0.0043 ( 3396 PWs) bands (ev): -7.4039 -7.4039 -4.5300 -4.5300 -4.5063 -4.5063 -1.7089 -1.7089 -1.1057 -1.1057 -1.0261 -1.0261 -0.4841 -0.4841 2.5151 2.5151 2.5555 2.5555 3.1368 3.1368 3.4780 3.4780 3.7715 3.7715 4.1378 4.1378 4.1987 4.1987 4.8281 4.8281 4.9471 4.9471 5.6339 5.6339 6.5178 6.5178 6.6194 6.6194 6.7532 6.7532 9.1969 9.1969 9.5018 9.5018 9.5324 9.5324 k = 0.0645-0.0063-0.0058 ( 3392 PWs) bands (ev): -7.3974 -7.3974 -4.5455 -4.5455 -4.5037 -4.5037 -1.7481 -1.7481 -1.1089 -1.1089 -0.9812 -0.9812 -0.4641 -0.4641 2.4788 2.4788 2.5430 2.5430 3.1481 3.1481 3.4252 3.4252 3.7876 3.7876 4.1383 4.1383 4.2376 4.2376 4.8239 4.8239 5.0111 5.0111 5.5461 5.5461 6.4961 6.4961 6.6047 6.6047 6.8453 6.8453 9.2251 9.2251 9.5228 9.5228 9.5740 9.5740 k = 0.0806-0.0079-0.0072 ( 3390 PWs) bands (ev): -7.3892 -7.3892 -4.5653 -4.5653 -4.5005 -4.5005 -1.7897 -1.7897 -1.1129 -1.1129 -0.9353 -0.9353 -0.4356 -0.4356 2.4375 2.4375 2.5264 2.5264 3.1578 3.1578 3.3753 3.3753 3.7906 3.7906 4.1432 4.1432 4.2856 4.2856 4.8179 4.8179 5.0916 5.0916 5.4517 5.4517 6.4639 6.4639 6.5851 6.5851 6.9520 6.9520 9.2581 9.2581 9.5521 9.5521 9.6269 9.6269 k = 0.0968-0.0095-0.0087 ( 3390 PWs) bands (ev): -7.3792 -7.3792 -4.5892 -4.5892 -4.4966 -4.4966 -1.8314 -1.8314 -1.1179 -1.1179 -0.8926 -0.8926 -0.3969 -0.3969 2.3937 2.3937 2.5055 2.5055 3.1643 3.1643 3.3304 3.3304 3.7794 3.7794 4.1542 4.1542 4.3403 4.3403 4.8134 4.8134 5.1834 5.1834 5.3566 5.3566 6.4235 6.4235 6.5617 6.5617 7.0670 7.0670 9.2935 9.2935 9.5913 9.5913 9.6906 9.6906 k = 0.1129-0.0110-0.0101 ( 3384 PWs) bands (ev): -7.3674 -7.3674 -4.6170 -4.6170 -4.4921 -4.4921 -1.8717 -1.8717 -1.1238 -1.1238 -0.8561 -0.8561 -0.3471 -0.3471 2.3489 2.3489 2.4802 2.4802 3.1666 3.1666 3.2919 3.2919 3.7548 3.7548 4.1713 4.1713 4.3980 4.3980 4.8139 4.8139 5.2341 5.2341 5.3130 5.3130 6.3768 6.3768 6.5351 6.5351 7.1869 7.1869 9.3292 9.3292 9.6419 9.6419 9.7647 9.7647 k = 0.1290-0.0126-0.0115 ( 3382 PWs) bands (ev): -7.3540 -7.3540 -4.6487 -4.6487 -4.4869 -4.4869 -1.9095 -1.9095 -1.1306 -1.1306 -0.8269 -0.8269 -0.2863 -0.2863 2.3045 2.3045 2.4507 2.4507 3.1641 3.1641 3.2607 3.2607 3.7188 3.7188 4.1933 4.1933 4.4533 4.4533 4.8246 4.8246 5.1491 5.1491 5.4153 5.4153 6.3252 6.3252 6.5056 6.5056 7.3097 7.3097 9.3637 9.3637 9.7046 9.7046 9.8486 9.8486 k = 0.1452-0.0142-0.0130 ( 3385 PWs) bands (ev): -7.3389 -7.3389 -4.6838 -4.6838 -4.4812 -4.4812 -1.9443 -1.9443 -1.1382 -1.1382 -0.8050 -0.8050 -0.2154 -0.2154 2.2615 2.2615 2.4176 2.4176 3.1568 3.1568 3.2371 3.2371 3.6733 3.6733 4.2180 4.2180 4.4992 4.4992 4.8522 4.8522 5.0558 5.0558 5.5356 5.5356 6.2707 6.2707 6.4733 6.4733 7.4339 7.4339 9.3964 9.3964 9.7788 9.7788 9.9416 9.9416 k = 0.1613-0.0158-0.0144 ( 3386 PWs) bands (ev): -7.3222 -7.3222 -4.7223 -4.7223 -4.4750 -4.4750 -1.9757 -1.9757 -1.1467 -1.1467 -0.7896 -0.7896 -0.1363 -0.1363 2.2207 2.2207 2.3816 2.3816 3.1445 3.1445 3.2209 3.2209 3.6204 3.6204 4.2429 4.2429 4.5302 4.5302 4.9014 4.9014 4.9668 4.9668 5.6610 5.6610 6.2160 6.2160 6.4386 6.4386 7.5583 7.5583 9.4277 9.4277 9.8631 9.8631 10.0431 10.0431 k = 0.1774-0.0173-0.0159 ( 3386 PWs) bands (ev): -7.3039 -7.3039 -4.7636 -4.7636 -4.4684 -4.4684 -2.0035 -2.0035 -1.1560 -1.1560 -0.7794 -0.7794 -0.0507 -0.0507 2.1826 2.1826 2.3437 2.3437 3.1273 3.1273 3.2119 3.2119 3.5617 3.5617 4.2646 4.2646 4.5466 4.5466 4.8830 4.8830 4.9739 4.9739 5.7859 5.7859 6.1662 6.1662 6.4016 6.4016 7.6818 7.6818 9.4580 9.4580 9.9554 9.9554 10.1525 10.1525 k = 0.1935-0.0189-0.0173 ( 3379 PWs) bands (ev): -7.2842 -7.2842 -4.8076 -4.8076 -4.4613 -4.4613 -2.0276 -2.0276 -1.1660 -1.1660 -0.7735 -0.7735 0.0398 0.0398 2.1479 2.1479 2.3050 2.3050 3.1054 3.1054 3.2092 3.2092 3.4984 3.4984 4.2787 4.2787 4.5528 4.5528 4.8121 4.8121 5.0612 5.0612 5.8941 5.8941 6.1379 6.1379 6.3629 6.3629 7.8032 7.8032 9.4880 9.4880 10.0536 10.0536 10.2691 10.2691 k = 0.2097-0.0205-0.0187 ( 3375 PWs) bands (ev): -7.2631 -7.2631 -4.8537 -4.8537 -4.4539 -4.4539 -2.0481 -2.0481 -1.1767 -1.1767 -0.7710 -0.7710 0.1337 0.1337 2.1168 2.1168 2.2666 2.2666 3.0790 3.0790 3.2123 3.2123 3.4315 3.4315 4.2794 4.2794 4.5534 4.5534 4.7569 4.7569 5.1600 5.1600 5.9389 5.9389 6.1779 6.1779 6.3229 6.3229 7.9212 7.9212 9.5181 9.5181 10.1546 10.1546 10.3922 10.3922 k = 0.2258-0.0221-0.0202 ( 3376 PWs) bands (ev): -7.2407 -7.2407 -4.9018 -4.9018 -4.4463 -4.4463 -2.0651 -2.0651 -1.1879 -1.1879 -0.7714 -0.7714 0.2302 0.2302 2.0895 2.0895 2.2293 2.2293 3.0484 3.0484 3.2202 3.2202 3.3622 3.3622 4.2614 4.2614 4.5519 4.5519 4.7216 4.7216 5.2663 5.2663 5.9185 5.9185 6.2701 6.2701 6.3014 6.3014 8.0347 8.0347 9.5485 9.5485 10.2550 10.2550 10.5211 10.5211 k = 0.2419-0.0236-0.0216 ( 3374 PWs) bands (ev): -7.2172 -7.2172 -4.9512 -4.9512 -4.4384 -4.4384 -2.0787 -2.0787 -1.1997 -1.1997 -0.7741 -0.7741 0.3282 0.3282 2.0664 2.0664 2.1940 2.1940 3.0139 3.0139 3.2303 3.2303 3.2933 3.2933 4.2237 4.2237 4.5506 4.5506 4.7052 4.7052 5.3775 5.3775 5.8814 5.8814 6.2361 6.2361 6.4300 6.4300 8.1418 8.1418 9.5792 9.5792 10.3491 10.3491 10.6551 10.6551 k = 0.2581-0.0252-0.0231 ( 3365 PWs) bands (ev): -7.1927 -7.1927 -5.0017 -5.0017 -4.4305 -4.4305 -2.0893 -2.0893 -1.2118 -1.2118 -0.7788 -0.7788 0.4271 0.4271 2.0475 2.0475 2.1613 2.1613 2.9758 2.9758 3.2069 3.2069 3.2601 3.2601 4.1707 4.1707 4.5508 4.5508 4.7012 4.7012 5.4917 5.4917 5.8464 5.8464 6.1937 6.1937 6.5739 6.5739 8.2411 8.2411 9.6103 9.6103 10.4282 10.4282 10.7930 10.7930 k = 0.2742-0.0268-0.0245 ( 3366 PWs) bands (ev): -7.1673 -7.1673 -5.0527 -5.0527 -4.4225 -4.4225 -2.0969 -2.0969 -1.2242 -1.2242 -0.7852 -0.7852 0.5263 0.5263 2.0329 2.0329 2.1318 2.1318 2.9347 2.9347 3.1366 3.1366 3.2762 3.2762 4.1086 4.1086 4.5530 4.5530 4.7014 4.7014 5.6071 5.6071 5.8203 5.8203 6.1513 6.1513 6.7201 6.7201 8.3306 8.3306 9.6415 9.6415 10.4795 10.4795 10.8911 10.8911 k = 0.2903-0.0284-0.0260 ( 3361 PWs) bands (ev): -7.1413 -7.1413 -5.1038 -5.1038 -4.4145 -4.4145 -2.1020 -2.1020 -1.2367 -1.2367 -0.7931 -0.7931 0.6252 0.6252 2.0226 2.0226 2.1057 2.1057 2.8910 2.8910 3.0620 3.0620 3.2985 3.2985 4.0426 4.0426 4.5570 4.5570 4.6992 4.6992 5.7216 5.7216 5.8073 5.8073 6.1103 6.1103 6.8655 6.8655 8.4088 8.4088 9.6725 9.6725 10.4945 10.4945 10.8932 10.8932 k = 0.3065-0.0299-0.0274 ( 3371 PWs) bands (ev): -7.1149 -7.1149 -5.1545 -5.1545 -4.4067 -4.4067 -2.1048 -2.1048 -1.2492 -1.2492 -0.8021 -0.8021 0.7235 0.7235 2.0166 2.0166 2.0832 2.0832 2.8452 2.8452 2.9866 2.9866 3.3232 3.3232 3.9767 3.9767 4.5627 4.5627 4.6897 4.6897 5.8057 5.8057 5.8356 5.8356 6.0739 6.0739 7.0073 7.0073 8.4744 8.4744 9.7028 9.7028 10.4827 10.4827 10.9186 10.9186 k = 0.3226-0.0315-0.0288 ( 3367 PWs) bands (ev): -7.0882 -7.0882 -5.2043 -5.2043 -4.3992 -4.3992 -2.1057 -2.1057 -1.2614 -1.2614 -0.8120 -0.8120 0.8205 0.8205 2.0148 2.0148 2.0646 2.0646 2.7977 2.7977 2.9113 2.9113 3.3487 3.3487 3.9140 3.9140 4.5698 4.5698 4.6706 4.6706 5.8251 5.8251 5.9254 5.9254 6.0564 6.0564 7.1424 7.1424 8.5275 8.5275 9.7323 9.7323 10.4630 10.4630 10.9482 10.9482 k = 0.3387-0.0331-0.0303 ( 3361 PWs) bands (ev): -7.0617 -7.0617 -5.2528 -5.2528 -4.3919 -4.3919 -2.1049 -2.1049 -1.2733 -1.2733 -0.8226 -0.8226 0.9159 0.9159 2.0171 2.0171 2.0498 2.0498 2.7490 2.7490 2.8364 2.8364 3.3729 3.3729 3.8576 3.8576 4.5769 4.5769 4.6424 4.6424 5.8565 5.8565 5.9497 5.9497 6.1070 6.1070 7.2668 7.2668 8.5700 8.5700 9.7606 9.7606 10.4478 10.4478 10.9687 10.9687 k = 0.3548-0.0347-0.0317 ( 3359 PWs) bands (ev): -7.0357 -7.0357 -5.2993 -5.2993 -4.3850 -4.3850 -2.1028 -2.1028 -1.2847 -1.2847 -0.8335 -0.8335 1.0091 1.0091 2.0229 2.0229 2.0392 2.0392 2.6996 2.6996 2.7624 2.7624 3.3932 3.3932 3.8112 3.8112 4.5760 4.5760 4.6135 4.6135 5.8861 5.8861 5.9435 5.9435 6.2020 6.2020 7.3755 7.3755 8.6063 8.6063 9.7882 9.7882 10.4420 10.4420 10.9739 10.9739 k = 0.3710-0.0362-0.0332 ( 3353 PWs) bands (ev): -7.0104 -7.0104 -5.3433 -5.3433 -4.3786 -4.3786 -2.0997 -2.0997 -1.2955 -1.2955 -0.8444 -0.8444 1.0997 1.0997 2.0263 2.0263 2.0380 2.0380 2.6497 2.6497 2.6900 2.6900 3.4057 3.4057 3.7794 3.7794 4.5423 4.5423 4.6102 4.6102 5.8735 5.8735 5.9839 5.9839 6.3013 6.3013 7.4625 7.4625 8.6430 8.6430 9.8152 9.8152 10.4456 10.4456 10.9612 10.9612 k = 0.3871-0.0378-0.0346 ( 3347 PWs) bands (ev): -6.9864 -6.9864 -5.3842 -5.3842 -4.3727 -4.3727 -2.0960 -2.0960 -1.3053 -1.3053 -0.8550 -0.8550 1.1868 1.1868 2.0228 2.0228 2.0504 2.0504 2.5994 2.5994 2.6201 2.6201 3.4068 3.4068 3.7666 3.7666 4.4904 4.4904 4.6190 4.6190 5.8447 5.8447 6.0496 6.0496 6.3963 6.3963 7.5222 7.5222 8.6872 8.6872 9.8422 9.8422 10.4562 10.4562 10.9295 10.9295 k = 0.4032-0.0394-0.0360 ( 3347 PWs) bands (ev): -6.9642 -6.9642 -5.4214 -5.4214 -4.3674 -4.3674 -2.0920 -2.0920 -1.3142 -1.3142 -0.8651 -0.8651 1.2697 1.2697 2.0203 2.0203 2.0677 2.0677 2.5449 2.5449 2.5579 2.5579 3.3960 3.3960 3.7737 3.7737 4.4322 4.4322 4.6296 4.6296 5.8154 5.8154 6.1235 6.1235 6.4841 6.4841 7.5521 7.5521 8.7441 8.7441 9.8691 9.8691 10.4704 10.4704 10.8790 10.8790 k = 0.4194-0.0410-0.0375 ( 3347 PWs) bands (ev): -6.9441 -6.9441 -5.4543 -5.4543 -4.3629 -4.3629 -2.0881 -2.0881 -1.3220 -1.3220 -0.8743 -0.8743 1.3471 1.3471 2.0194 2.0194 2.0883 2.0883 2.4830 2.4830 2.5078 2.5078 3.3769 3.3769 3.7979 3.7979 4.3704 4.3704 4.6401 4.6401 5.7887 5.7887 6.2004 6.2004 6.5625 6.5625 7.5541 7.5541 8.8138 8.8138 9.8960 9.8960 10.4851 10.4851 10.8119 10.8119 k = 0.4355-0.0425-0.0389 ( 3347 PWs) bands (ev): -6.9268 -6.9268 -5.4823 -5.4823 -4.3590 -4.3590 -2.0844 -2.0844 -1.3286 -1.3286 -0.8822 -0.8822 1.4174 1.4174 2.0198 2.0198 2.1115 2.1115 2.4238 2.4238 2.4622 2.4622 3.3548 3.3548 3.8345 3.8345 4.3067 4.3067 4.6497 4.6497 5.7656 5.7656 6.2760 6.2760 6.6298 6.6298 7.5346 7.5346 8.8915 8.8915 9.9227 9.9227 10.4977 10.4977 10.7338 10.7338 k = 0.4516-0.0441-0.0404 ( 3357 PWs) bands (ev): -6.9127 -6.9127 -5.5048 -5.5048 -4.3560 -4.3560 -2.0812 -2.0812 -1.3338 -1.3338 -0.8887 -0.8887 1.4782 1.4782 2.0210 2.0210 2.1363 2.1363 2.3715 2.3715 2.4202 2.4202 3.3338 3.3338 3.8797 3.8797 4.2425 4.2425 4.6578 4.6578 5.7469 5.7469 6.3452 6.3452 6.6841 6.6841 7.5030 7.5030 8.9686 8.9686 9.9486 9.9486 10.5064 10.5064 10.6534 10.6534 k = 0.4677-0.0457-0.0418 ( 3354 PWs) bands (ev): -6.9023 -6.9023 -5.5213 -5.5213 -4.3538 -4.3538 -2.0788 -2.0788 -1.3375 -1.3375 -0.8935 -0.8935 1.5263 1.5263 2.0223 2.0223 2.1608 2.1608 2.3294 2.3294 2.3836 2.3836 3.3170 3.3170 3.9306 3.9306 4.1788 4.1788 4.6640 4.6640 5.7332 5.7332 6.4022 6.4022 6.7242 6.7242 7.4695 7.4695 9.0350 9.0350 9.9723 9.9723 10.5078 10.5078 10.5846 10.5846 k = 0.4839-0.0473-0.0433 ( 3354 PWs) bands (ev): -6.8959 -6.8959 -5.5313 -5.5313 -4.3525 -4.3525 -2.0773 -2.0773 -1.3398 -1.3398 -0.8965 -0.8965 1.5576 1.5576 2.0234 2.0234 2.1810 2.1810 2.3013 2.3013 2.3563 2.3563 3.3063 3.3063 3.9840 3.9840 4.1179 4.1179 4.6678 4.6678 5.7247 5.7247 6.4404 6.4404 6.7487 6.7487 7.4442 7.4442 9.0803 9.0803 9.9904 9.9904 10.4938 10.4938 10.5488 10.5488 k = 0.5000-0.0489-0.0447 ( 3352 PWs) bands (ev): -6.8937 -6.8937 -5.5347 -5.5347 -4.3520 -4.3520 -2.0767 -2.0767 -1.3406 -1.3406 -0.8975 -0.8975 1.5685 1.5685 2.0238 2.0238 2.1895 2.1895 2.2914 2.2914 2.3457 2.3457 3.3026 3.3026 4.0220 4.0220 4.0775 4.0775 4.6691 4.6691 5.7219 5.7219 6.4539 6.4539 6.7570 6.7570 7.4347 7.4347 9.0964 9.0964 9.9975 9.9975 10.4816 10.4816 10.5424 10.5424 k = 0.5000-0.0489-0.0447 ( 3352 PWs) bands (ev): -6.8937 -6.8937 -5.5347 -5.5347 -4.3520 -4.3520 -2.0767 -2.0767 -1.3406 -1.3406 -0.8975 -0.8975 1.5685 1.5685 2.0238 2.0238 2.1895 2.1895 2.2914 2.2914 2.3457 2.3457 3.3026 3.3026 4.0220 4.0220 4.0775 4.0775 4.6691 4.6691 5.7219 5.7219 6.4539 6.4539 6.7570 6.7570 7.4347 7.4347 9.0964 9.0964 9.9975 9.9975 10.4816 10.4816 10.5424 10.5424 k = 0.5000-0.0378-0.0568 ( 3350 PWs) bands (ev): -6.8929 -6.8929 -5.5338 -5.5338 -4.3545 -4.3545 -2.0747 -2.0747 -1.3550 -1.3550 -0.8841 -0.8841 1.5660 1.5660 2.0129 2.0129 2.1615 2.1615 2.3201 2.3201 2.3588 2.3588 3.3026 3.3026 4.0218 4.0218 4.0789 4.0789 4.6699 4.6699 5.7191 5.7191 6.4534 6.4534 6.7577 6.7577 7.4382 7.4382 9.0989 9.0989 10.0036 10.0036 10.4814 10.4814 10.5473 10.5473 k = 0.5000-0.0267-0.0689 ( 3350 PWs) bands (ev): -6.8905 -6.8905 -5.5310 -5.5310 -4.3618 -4.3618 -2.0688 -2.0688 -1.3939 -1.3939 -0.8486 -0.8486 1.5585 1.5585 1.9846 1.9846 2.1115 2.1115 2.3721 2.3721 2.3941 2.3941 3.3028 3.3028 4.0212 4.0212 4.0831 4.0831 4.6721 4.6721 5.7110 5.7110 6.4518 6.4518 6.7599 6.7599 7.4484 7.4484 9.1064 9.1064 10.0222 10.0222 10.4781 10.4781 10.5647 10.5647 k = 0.5000-0.0156-0.0810 ( 3362 PWs) bands (ev): -6.8864 -6.8864 -5.5265 -5.5265 -4.3737 -4.3737 -2.0591 -2.0591 -1.4485 -1.4485 -0.7999 -0.7999 1.5461 1.5461 1.9463 1.9463 2.0602 2.0602 2.4265 2.4265 2.4432 2.4432 3.3044 3.3044 4.0205 4.0205 4.0900 4.0900 4.6760 4.6760 5.6984 5.6984 6.4487 6.4487 6.7639 6.7639 7.4650 7.4650 9.1182 9.1182 10.0531 10.0531 10.4684 10.4684 10.5974 10.5974 k = 0.5000-0.0046-0.0931 ( 3358 PWs) bands (ev): -6.8808 -6.8808 -5.5201 -5.5201 -4.3900 -4.3900 -2.0461 -2.0461 -1.5122 -1.5122 -0.7449 -0.7449 1.5285 1.5285 1.9037 1.9037 2.0121 2.0121 2.4769 2.4769 2.5004 2.5004 3.3095 3.3095 4.0199 4.0199 4.0999 4.0999 4.6819 4.6819 5.6823 5.6823 6.4439 6.4439 6.7700 6.7700 7.4872 7.4872 9.1339 9.1339 10.0964 10.0964 10.4523 10.4523 10.6450 10.6450 k = 0.5000 0.0065-0.1052 ( 3362 PWs) bands (ev): -6.8736 -6.8736 -5.5120 -5.5120 -4.4104 -4.4104 -2.0302 -2.0302 -1.5806 -1.5806 -0.6884 -0.6884 1.5055 1.5055 1.8604 1.8604 1.9690 1.9690 2.5181 2.5181 2.5637 2.5637 3.3206 3.3206 4.0201 4.0201 4.1127 4.1127 4.6900 4.6900 5.6641 5.6641 6.4368 6.4368 6.7786 6.7786 7.5142 7.5142 9.1525 9.1525 10.1520 10.1520 10.4307 10.4307 10.7053 10.7053 k = 0.5000 0.0176-0.1173 ( 3362 PWs) bands (ev): -6.8648 -6.8648 -5.5021 -5.5021 -4.4344 -4.4344 -2.0120 -2.0120 -1.6514 -1.6514 -0.6332 -0.6332 1.4759 1.4759 1.8195 1.8195 1.9321 1.9321 2.5464 2.5464 2.6310 2.6310 3.3407 3.3407 4.0213 4.0213 4.1287 4.1287 4.7007 4.7007 5.6454 5.6454 6.4273 6.4273 6.7900 6.7900 7.5453 7.5453 9.1732 9.1732 10.2194 10.2194 10.4043 10.4043 10.7749 10.7749 k = 0.5000 0.0286-0.1294 ( 3366 PWs) bands (ev): -6.8546 -6.8546 -5.4905 -5.4905 -4.4615 -4.4615 -1.9920 -1.9920 -1.7230 -1.7230 -0.5815 -0.5815 1.4386 1.4386 1.7834 1.7834 1.9020 1.9020 2.5593 2.5593 2.7008 2.7008 3.3723 3.3723 4.0244 4.0244 4.1479 4.1479 4.7144 4.7144 5.6275 5.6275 6.4151 6.4151 6.8044 6.8044 7.5796 7.5796 9.1952 9.1952 10.2982 10.2982 10.3740 10.3740 10.8455 10.8455 k = 0.5000 0.0397-0.1415 ( 3364 PWs) bands (ev): -6.8429 -6.8429 -5.4772 -5.4772 -4.4913 -4.4913 -1.9710 -1.9710 -1.7946 -1.7946 -0.5348 -0.5348 1.3922 1.3922 1.7546 1.7546 1.8792 1.8792 2.5560 2.5560 2.7720 2.7720 3.4163 3.4163 4.0298 4.0298 4.1705 4.1705 4.7313 4.7313 5.6118 5.6118 6.4004 6.4004 6.8218 6.8218 7.6166 7.6166 9.2179 9.2179 10.3399 10.3399 10.3873 10.3873 10.8875 10.8875 k = 0.5000 0.0508-0.1536 ( 3372 PWs) bands (ev): -6.8298 -6.8298 -5.4622 -5.4622 -4.5233 -4.5233 -1.9495 -1.9495 -1.8654 -1.8654 -0.4942 -0.4942 1.3357 1.3357 1.7349 1.7349 1.8633 1.8633 2.5377 2.5377 2.8439 2.8439 3.4722 3.4722 4.0382 4.0382 4.1966 4.1966 4.7516 4.7516 5.5997 5.5997 6.3834 6.3834 6.8419 6.8419 7.6558 7.6558 9.2405 9.2405 10.3031 10.3031 10.4852 10.4852 10.8787 10.8787 k = 0.5000 0.0618-0.1657 ( 3372 PWs) bands (ev): -6.8154 -6.8154 -5.4457 -5.4457 -4.5570 -4.5570 -1.9362 -1.9362 -1.9271 -1.9271 -0.4605 -0.4605 1.2693 1.2693 1.7250 1.7250 1.8533 1.8533 2.5079 2.5079 2.9158 2.9158 3.5380 3.5380 4.0501 4.0501 4.2263 4.2263 4.7757 4.7757 5.5920 5.5920 6.3643 6.3643 6.8647 6.8647 7.6967 7.6967 9.2626 9.2626 10.2637 10.2637 10.5899 10.5899 10.8482 10.8482 k = 0.5000 0.0729-0.1778 ( 3372 PWs) bands (ev): -6.7997 -6.7997 -5.4276 -5.4276 -4.5918 -4.5918 -2.0033 -2.0033 -1.9075 -1.9075 -0.4344 -0.4344 1.1939 1.1939 1.7249 1.7249 1.8470 1.8470 2.4713 2.4713 2.9870 2.9870 3.6116 3.6116 4.0659 4.0659 4.2599 4.2599 4.8037 4.8037 5.5897 5.5897 6.3437 6.3437 6.8899 6.8899 7.7390 7.7390 9.2839 9.2839 10.2223 10.2223 10.6980 10.6980 10.8104 10.8104 k = 0.5000 0.0840-0.1899 ( 3378 PWs) bands (ev): -6.7829 -6.7829 -5.4081 -5.4081 -4.6274 -4.6274 -2.0693 -2.0693 -1.8883 -1.8883 -0.4161 -0.4161 1.1105 1.1105 1.7342 1.7342 1.8400 1.8400 2.4344 2.4344 3.0570 3.0570 3.6906 3.6906 4.0860 4.0860 4.2973 4.2973 4.8356 4.8356 5.5934 5.5934 6.3220 6.3220 6.9173 6.9173 7.7827 7.7827 9.3042 9.3042 10.1793 10.1793 10.7686 10.7686 10.8050 10.8050 k = 0.5000 0.0950-0.2020 ( 3376 PWs) bands (ev): -6.7650 -6.7650 -5.3872 -5.3872 -4.6633 -4.6633 -2.1331 -2.1331 -1.8708 -1.8708 -0.4055 -0.4055 1.0203 1.0203 1.7526 1.7526 1.8262 1.8262 2.4051 2.4051 3.1254 3.1254 3.7731 3.7731 4.1104 4.1104 4.3386 4.3386 4.8718 4.8718 5.6039 5.6039 6.2996 6.2996 6.9466 6.9466 7.8276 7.8276 9.3233 9.3233 10.1350 10.1350 10.7249 10.7249 10.9009 10.9009 k = 0.5000 0.1061-0.2140 ( 3376 PWs) bands (ev): -6.7462 -6.7462 -5.3650 -5.3650 -4.6991 -4.6991 -2.1944 -2.1944 -1.8554 -1.8554 -0.4022 -0.4022 0.9243 0.9243 1.7795 1.7795 1.7986 1.7986 2.3920 2.3920 3.1917 3.1917 3.8575 3.8575 4.1391 4.1391 4.3837 4.3837 4.9122 4.9122 5.6214 5.6214 6.2771 6.2771 6.9777 6.9777 7.8737 7.8737 9.3412 9.3412 10.0899 10.0899 10.6796 10.6796 10.9697 10.9697 k = 0.5000 0.1172-0.2261 ( 3370 PWs) bands (ev): -6.7266 -6.7266 -5.3416 -5.3416 -4.7343 -4.7343 -2.2531 -2.2531 -1.8424 -1.8424 -0.4058 -0.4058 0.8233 0.8233 1.7508 1.7508 1.8157 1.8157 2.4008 2.4008 3.2558 3.2558 3.9427 3.9427 4.1720 4.1720 4.4327 4.4327 4.9569 4.9569 5.6466 5.6466 6.2548 6.2548 7.0105 7.0105 7.9209 7.9209 9.3578 9.3578 10.0443 10.0443 10.6331 10.6331 10.9888 10.9888 k = 0.5000 0.1282-0.2382 ( 3370 PWs) bands (ev): -6.7063 -6.7063 -5.3172 -5.3172 -4.7686 -4.7686 -2.3088 -2.3088 -1.8321 -1.8321 -0.4155 -0.4155 0.7183 0.7183 1.6839 1.6839 1.8594 1.8594 2.4326 2.4326 3.3176 3.3176 4.0277 4.0277 4.2085 4.2085 4.4850 4.4850 5.0059 5.0059 5.6798 5.6798 6.2334 6.2334 7.0447 7.0447 7.9693 7.9693 9.3732 9.3732 9.9985 9.9985 10.5860 10.5860 10.9533 10.9533 k = 0.5000 0.1393-0.2503 ( 3366 PWs) bands (ev): -6.6854 -6.6854 -5.2917 -5.2917 -4.8017 -4.8017 -2.3615 -2.3615 -1.8244 -1.8244 -0.4306 -0.4306 0.6099 0.6099 1.6000 1.6000 1.9111 1.9111 2.4843 2.4843 3.3772 3.3772 4.1122 4.1122 4.2482 4.2482 4.5402 4.5402 5.0590 5.0590 5.7211 5.7211 6.2133 6.2133 7.0803 7.0803 8.0189 8.0189 9.3874 9.3874 9.9528 9.9528 10.5384 10.5384 10.8820 10.8820 k = 0.5000 0.1504-0.2624 ( 3358 PWs) bands (ev): -6.6642 -6.6642 -5.2655 -5.2655 -4.8332 -4.8332 -2.4108 -2.4108 -1.8195 -1.8195 -0.4502 -0.4502 0.4988 0.4988 1.5034 1.5034 1.9704 1.9704 2.5517 2.5517 3.4348 3.4348 4.1958 4.1958 4.2903 4.2903 4.5978 4.5978 5.1161 5.1161 5.7709 5.7709 6.1951 6.1951 7.1173 7.1173 8.0697 8.0697 9.4006 9.4006 9.9073 9.9073 10.4906 10.4906 10.7920 10.7920 k = 0.5000 0.1614-0.2745 ( 3360 PWs) bands (ev): -6.6429 -6.6429 -5.2385 -5.2385 -4.8628 -4.8628 -2.4567 -2.4567 -1.8173 -1.8173 -0.4736 -0.4736 0.3856 0.3856 1.3974 1.3974 2.0368 2.0368 2.6313 2.6313 3.4907 3.4907 4.2786 4.2786 4.3344 4.3344 4.6568 4.6568 5.1767 5.1767 5.8293 5.8293 6.1794 6.1794 7.1554 7.1554 8.1218 8.1218 9.4129 9.4129 9.8625 9.8625 10.4429 10.4429 10.6924 10.6924 k = 0.5000 0.1725-0.2866 ( 3362 PWs) bands (ev): -6.6215 -6.6215 -5.2110 -5.2110 -4.8901 -4.8901 -2.4988 -2.4988 -1.8177 -1.8177 -0.5001 -0.5001 0.2709 0.2709 1.2846 1.2846 2.1099 2.1099 2.7201 2.7201 3.5452 3.5452 4.3594 4.3594 4.3813 4.3813 4.7164 4.7164 5.2403 5.2403 5.8963 5.8963 6.1669 6.1669 7.1946 7.1946 8.1752 8.1752 9.4245 9.4245 9.8183 9.8183 10.3953 10.3953 10.5873 10.5873 k = 0.5000 0.1836-0.2987 ( 3358 PWs) bands (ev): -6.6004 -6.6004 -5.1831 -5.1831 -4.9150 -4.9150 -2.5371 -2.5371 -1.8206 -1.8206 -0.5290 -0.5290 0.1552 0.1552 1.1669 1.1669 2.1892 2.1892 2.8159 2.8159 3.5988 3.5988 4.4199 4.4199 4.4489 4.4489 4.7759 4.7759 5.3062 5.3062 5.9715 5.9715 6.1586 6.1586 7.2349 7.2349 8.2298 8.2298 9.4356 9.4356 9.7752 9.7752 10.3479 10.3479 10.4791 10.4791 k = 0.5000 0.1946-0.3108 ( 3352 PWs) bands (ev): -6.5796 -6.5796 -5.1550 -5.1550 -4.9371 -4.9371 -2.5713 -2.5713 -1.8258 -1.8258 -0.5598 -0.5598 0.0391 0.0391 1.0457 1.0457 2.2742 2.2742 2.9168 2.9168 3.6518 3.6518 4.4655 4.4655 4.5320 4.5320 4.8346 4.8346 5.3731 5.3731 6.0543 6.0543 6.1558 6.1558 7.2761 7.2761 8.2858 8.2858 9.4464 9.4464 9.7332 9.7332 10.3009 10.3009 10.3693 10.3693 k = 0.5000 0.2057-0.3229 ( 3352 PWs) bands (ev): -6.5595 -6.5595 -5.1269 -5.1269 -4.9561 -4.9561 -2.6013 -2.6013 -1.8331 -1.8331 -0.5919 -0.5919 -0.0769 -0.0769 0.9222 0.9222 2.3643 2.3643 3.0214 3.0214 3.7047 3.7047 4.5091 4.5091 4.6176 4.6176 4.8920 4.8920 5.4398 5.4398 6.1385 6.1385 6.1652 6.1652 7.3181 7.3181 8.3430 8.3430 9.4571 9.4571 9.6926 9.6926 10.2525 10.2525 10.2605 10.2605 k = 0.5000 0.2168-0.3350 ( 3350 PWs) bands (ev): -6.5403 -6.5403 -5.0990 -5.0990 -4.9720 -4.9720 -2.6268 -2.6268 -1.8422 -1.8422 -0.6250 -0.6250 -0.1924 -0.1924 0.7971 0.7971 2.4588 2.4588 3.1284 3.1284 3.7578 3.7578 4.5511 4.5511 4.7055 4.7055 4.9480 4.9480 5.5047 5.5047 6.1649 6.1649 6.2467 6.2467 7.3610 7.3610 8.4014 8.4014 9.4677 9.4677 9.6535 9.6535 10.1479 10.1479 10.2084 10.2084 k = 0.5000 0.2279-0.3471 ( 3350 PWs) bands (ev): -6.5220 -6.5220 -5.0714 -5.0714 -4.9845 -4.9845 -2.6476 -2.6476 -1.8531 -1.8531 -0.6587 -0.6587 -0.3069 -0.3069 0.6712 0.6712 2.5569 2.5569 3.2366 3.2366 3.8116 3.8116 4.5911 4.5911 4.7956 4.7956 5.0029 5.0029 5.5662 5.5662 6.1845 6.1845 6.3497 6.3497 7.4045 7.4045 8.4610 8.4610 9.4784 9.4784 9.6162 9.6162 10.0382 10.0382 10.1622 10.1622 k = 0.5000 0.2389-0.3592 ( 3344 PWs) bands (ev): -6.5050 -6.5050 -5.0444 -5.0444 -4.9934 -4.9934 -2.6637 -2.6637 -1.8654 -1.8654 -0.6927 -0.6927 -0.4200 -0.4200 0.5452 0.5452 2.6578 2.6578 3.3450 3.3450 3.8662 3.8662 4.6290 4.6290 4.8876 4.8876 5.0575 5.0575 5.6226 5.6226 6.2131 6.2131 6.4586 6.4586 7.4485 7.4485 8.5216 8.5216 9.4888 9.4888 9.5811 9.5811 9.9299 9.9299 10.1163 10.1163 k = 0.5000 0.2500-0.3713 ( 3344 PWs) bands (ev): -6.4893 -6.4893 -5.0182 -5.0182 -4.9988 -4.9988 -2.6747 -2.6747 -1.8789 -1.8789 -0.7268 -0.7268 -0.5312 -0.5312 0.4196 0.4196 2.7607 2.7607 3.4527 3.4527 3.9222 3.9222 4.6647 4.6647 4.9791 4.9791 5.1143 5.1143 5.6730 5.6730 6.2517 6.2517 6.5719 6.5719 7.4930 7.4930 8.5830 8.5830 9.4974 9.4974 9.5494 9.5494 9.8239 9.8239 10.0703 10.0703 k = 0.5000 0.2611-0.3834 ( 3344 PWs) bands (ev): -6.4750 -6.4750 -5.0007 -5.0007 -4.9927 -4.9927 -2.6806 -2.6806 -1.8936 -1.8936 -0.7610 -0.7610 -0.6400 -0.6400 0.2950 0.2950 2.8647 2.8647 3.5588 3.5588 3.9796 3.9796 4.6981 4.6981 5.0644 5.0644 5.1797 5.1797 5.7171 5.7171 6.2999 6.2999 6.6887 6.6887 7.5379 7.5379 8.6451 8.6451 9.4967 9.4967 9.5268 9.5268 9.7226 9.7226 10.0240 10.0240 k = 0.5000 0.2721-0.3955 ( 3344 PWs) bands (ev): -6.4623 -6.4623 -4.9989 -4.9989 -4.9686 -4.9686 -2.6813 -2.6813 -1.9092 -1.9092 -0.7952 -0.7952 -0.7459 -0.7459 0.1720 0.1720 2.9686 2.9686 3.6626 3.6626 4.0388 4.0388 4.7294 4.7294 5.1341 5.1341 5.2631 5.2631 5.7555 5.7555 6.3564 6.3564 6.8080 6.8080 7.5829 7.5829 8.7074 8.7074 9.4768 9.4768 9.5142 9.5142 9.6353 9.6353 9.9772 9.9772 k = 0.5000 0.2832-0.4076 ( 3338 PWs) bands (ev): -6.4512 -6.4512 -4.9937 -4.9937 -4.9457 -4.9457 -2.6767 -2.6767 -1.9256 -1.9256 -0.8488 -0.8488 -0.8292 -0.8292 0.0511 0.0511 3.0714 3.0714 3.7634 3.7634 4.0998 4.0998 4.7588 4.7588 5.1878 5.1878 5.3649 5.3649 5.7894 5.7894 6.4191 6.4191 6.9287 6.9287 7.6280 7.6280 8.7695 8.7695 9.4512 9.4512 9.4671 9.4671 9.5934 9.5934 9.9297 9.9297 k = 0.5000 0.2943-0.4197 ( 3344 PWs) bands (ev): -6.4417 -6.4417 -4.9853 -4.9853 -4.9242 -4.9242 -2.6667 -2.6667 -1.9427 -1.9427 -0.9475 -0.9475 -0.8638 -0.8638 -0.0669 -0.0669 3.1719 3.1719 3.8607 3.8607 4.1627 4.1627 4.7869 4.7869 5.2320 5.2320 5.4789 5.4789 5.8198 5.8198 6.4859 6.4859 7.0500 7.0500 7.6730 7.6730 8.8307 8.8307 9.3803 9.3803 9.4286 9.4286 9.5929 9.5929 9.8815 9.8815 k = 0.5000 0.3053-0.4318 ( 3346 PWs) bands (ev): -6.4337 -6.4337 -4.9740 -4.9740 -4.9042 -4.9042 -2.6514 -2.6514 -1.9605 -1.9605 -1.0419 -1.0419 -0.8990 -0.8990 -0.1812 -0.1812 3.2690 3.2690 3.9540 3.9540 4.2269 4.2269 4.8146 4.8146 5.2705 5.2705 5.6007 5.6007 5.8477 5.8477 6.5547 6.5547 7.1709 7.1709 7.7177 7.7177 8.8899 8.8899 9.2865 9.2865 9.4074 9.4074 9.6026 9.6026 9.8328 9.8328 k = 0.5000 0.3164-0.4439 ( 3344 PWs) bands (ev): -6.4271 -6.4271 -4.9601 -4.9601 -4.8858 -4.8858 -2.6307 -2.6307 -1.9788 -1.9788 -1.1315 -1.1315 -0.9354 -0.9354 -0.2908 -0.2908 3.3615 3.3615 4.0428 4.0428 4.2918 4.2918 4.8431 4.8431 5.3048 5.3048 5.7284 5.7284 5.8737 5.8737 6.6236 6.6236 7.2902 7.2902 7.7620 7.7620 8.9456 8.9456 9.1921 9.1921 9.3897 9.3897 9.6130 9.6130 9.7841 9.7841 k = 0.5000 0.3275-0.4560 ( 3352 PWs) bands (ev): -6.4219 -6.4219 -4.9441 -4.9441 -4.8690 -4.8690 -2.6048 -2.6048 -1.9976 -1.9976 -1.2156 -1.2156 -0.9739 -0.9739 -0.3943 -0.3943 3.4484 3.4484 4.1268 4.1268 4.3558 4.3558 4.8742 4.8742 5.3355 5.3355 5.8601 5.8601 5.8987 5.8987 6.6910 6.6910 7.4070 7.4070 7.8057 7.8057 8.9948 8.9948 9.1002 9.1002 9.3762 9.3762 9.6195 9.6195 9.7363 9.7363 k = 0.5000 0.3385-0.4681 ( 3352 PWs) bands (ev): -6.4178 -6.4178 -4.9264 -4.9264 -4.8539 -4.8539 -2.5740 -2.5740 -2.0169 -2.0169 -1.2938 -1.2938 -1.0157 -1.0157 -0.4902 -0.4902 3.5290 3.5290 4.2058 4.2058 4.4169 4.4169 4.9101 4.9101 5.3629 5.3629 5.9195 5.9195 5.9977 5.9977 6.7556 6.7556 7.5202 7.5202 7.8485 7.8485 8.9985 8.9985 9.0477 9.0477 9.3677 9.3677 9.6176 9.6176 9.6911 9.6911 k = 0.5000 0.3496-0.4802 ( 3358 PWs) bands (ev): -6.4148 -6.4148 -4.9076 -4.9076 -4.8404 -4.8404 -2.5384 -2.5384 -2.0366 -2.0366 -1.3653 -1.3653 -1.0622 -1.0622 -0.5766 -0.5766 3.6026 3.6026 4.2793 4.2793 4.4722 4.4722 4.9532 4.9532 5.3871 5.3871 5.9398 5.9398 6.1359 6.1359 6.8164 6.8164 7.6285 7.6285 7.8903 7.8903 8.9141 8.9141 9.0744 9.0744 9.3648 9.3648 9.6018 9.6018 9.6502 9.6502 k = 0.5000 0.3607-0.4923 ( 3362 PWs) bands (ev): -6.4126 -6.4126 -4.8883 -4.8883 -4.8286 -4.8286 -2.4985 -2.4985 -2.0565 -2.0565 -1.4299 -1.4299 -1.1147 -1.1147 -0.6517 -0.6517 3.6688 3.6688 4.3472 4.3472 4.5194 4.5194 5.0052 5.0052 5.4081 5.4081 5.9569 5.9569 6.2754 6.2754 6.8726 6.8726 7.7307 7.7307 7.9309 7.9309 8.8280 8.8280 9.0916 9.0916 9.3663 9.3663 9.5705 9.5705 9.6134 9.6134 k = 0.5000 0.3717-0.5044 ( 3366 PWs) bands (ev): -6.4112 -6.4112 -4.8691 -4.8691 -4.8183 -4.8183 -2.4548 -2.4548 -2.0764 -2.0764 -1.4870 -1.4870 -1.1735 -1.1735 -0.7144 -0.7144 3.7275 3.7275 4.4090 4.4090 4.5570 4.5570 5.0665 5.0665 5.4261 5.4261 5.9703 5.9703 6.4143 6.4143 6.9235 6.9235 7.8256 7.8256 7.9701 7.9701 8.7445 8.7445 9.0938 9.0938 9.3682 9.3682 9.5278 9.5278 9.5801 9.5801 k = 0.5814 0.4456 0.3256 ( 3366 PWs) bands (ev): -6.4112 -6.4112 -4.8692 -4.8692 -4.8181 -4.8181 -2.4548 -2.4548 -2.0764 -2.0764 -1.4870 -1.4870 -1.1735 -1.1735 -0.7144 -0.7144 3.7276 3.7276 4.4090 4.4090 4.5570 4.5570 5.0664 5.0664 5.4262 5.4262 5.9703 5.9703 6.4142 6.4142 6.9236 6.9236 7.8256 7.8256 7.9701 7.9701 8.7445 8.7445 9.0938 9.0938 9.3683 9.3683 9.5278 9.5278 9.5801 9.5801 k = 0.5712 0.4466 0.3368 ( 3366 PWs) bands (ev): -6.4103 -6.4103 -4.8521 -4.8521 -4.8099 -4.8099 -2.4117 -2.4117 -2.0944 -2.0944 -1.5330 -1.5330 -1.2328 -1.2328 -0.7614 -0.7614 3.7751 3.7751 4.4604 4.4604 4.5834 4.5834 5.1299 5.1299 5.4402 5.4402 5.9788 5.9788 6.5401 6.5401 6.9656 6.9656 7.9056 7.9056 8.0050 8.0050 8.6705 8.6705 9.0820 9.0820 9.3651 9.3651 9.4828 9.4828 9.5543 9.5543 k = 0.5611 0.4476 0.3479 ( 3366 PWs) bands (ev): -6.4098 -6.4098 -4.8359 -4.8359 -4.8030 -4.8030 -2.3669 -2.3669 -2.1117 -2.1117 -1.5723 -1.5723 -1.2951 -1.2951 -0.7987 -0.7987 3.8163 3.8163 4.5060 4.5060 4.6028 4.6028 5.1973 5.1973 5.4517 5.4517 5.9830 5.9830 6.6615 6.6615 7.0024 7.0024 7.9773 7.9773 8.0385 8.0385 8.6004 8.6004 9.0570 9.0570 9.3535 9.3535 9.4374 9.4374 9.5313 9.5313 k = 0.5509 0.4486 0.3591 ( 3368 PWs) bands (ev): -6.4096 -6.4096 -4.8214 -4.8214 -4.7973 -4.7973 -2.3215 -2.3215 -2.1278 -2.1278 -1.6051 -1.6051 -1.3580 -1.3580 -0.8277 -0.8277 3.8511 3.8511 4.5454 4.5454 4.6166 4.6166 5.2655 5.2655 5.4610 5.4610 5.9827 5.9827 6.7754 6.7754 7.0342 7.0342 8.0395 8.0395 8.0706 8.0706 8.5349 8.5349 9.0199 9.0199 9.3347 9.3347 9.3954 9.3954 9.5078 9.5078 k = 0.5407 0.4496 0.3703 ( 3372 PWs) bands (ev): -6.4095 -6.4095 -4.8088 -4.8088 -4.7926 -4.7926 -2.2770 -2.2770 -2.1420 -2.1420 -1.6315 -1.6315 -1.4184 -1.4184 -0.8496 -0.8496 3.8796 3.8796 4.5783 4.5783 4.6262 4.6262 5.3308 5.3308 5.4684 5.4684 5.9782 5.9782 6.8781 6.8781 7.0611 7.0611 8.0912 8.0912 8.1018 8.1018 8.4749 8.4749 8.9738 8.9738 9.3135 9.3135 9.3596 9.3596 9.4879 9.4879 k = 0.5305 0.4505 0.3814 ( 3374 PWs) bands (ev): -6.4095 -6.4095 -4.7985 -4.7985 -4.7891 -4.7891 -2.2360 -2.2360 -2.1538 -2.1538 -1.6517 -1.6517 -1.4728 -1.4728 -0.8657 -0.8657 3.9017 3.9017 4.6042 4.6042 4.6327 4.6327 5.3890 5.3890 5.4741 5.4741 5.9705 5.9705 6.9642 6.9642 7.0841 7.0841 8.1284 8.1284 8.1349 8.1349 8.4217 8.4217 8.9252 8.9252 9.2943 9.2943 9.3316 9.3316 9.4737 9.4737 k = 0.5204 0.4515 0.3926 ( 3368 PWs) bands (ev): -6.4096 -6.4096 -4.7910 -4.7910 -4.7866 -4.7866 -2.2019 -2.2019 -2.1627 -2.1627 -1.6659 -1.6659 -1.5172 -1.5172 -0.8766 -0.8766 3.9176 3.9176 4.6227 4.6227 4.6371 4.6371 5.4351 5.4351 5.4788 5.4788 5.9615 5.9615 7.0266 7.0266 7.1052 7.1052 8.1554 8.1554 8.1643 8.1643 8.3770 8.3770 8.8822 8.8822 9.2790 9.2790 9.3123 9.3123 9.4638 9.4638 k = 0.5102 0.4525 0.4038 ( 3362 PWs) bands (ev): -6.4096 -6.4096 -4.7863 -4.7863 -4.7851 -4.7851 -2.1790 -2.1790 -2.1678 -2.1678 -1.6744 -1.6744 -1.5467 -1.5467 -0.8830 -0.8830 3.9271 3.9271 4.6327 4.6327 4.6406 4.6406 5.4627 5.4627 5.4845 5.4845 5.9541 5.9541 7.0601 7.0601 7.1247 7.1247 8.1755 8.1755 8.1834 8.1834 8.3445 8.3445 8.8525 8.8525 9.2691 9.2691 9.3013 9.3013 9.4565 9.4565 k = 0.5000 0.4535 0.4150 ( 3366 PWs) bands (ev): -6.4096 -6.4096 -4.7848 -4.7848 -4.7845 -4.7845 -2.1726 -2.1726 -2.1677 -2.1677 -1.6772 -1.6772 -1.5572 -1.5572 -0.8851 -0.8851 3.9303 3.9303 4.6353 4.6353 4.6425 4.6425 5.4697 5.4697 5.4891 5.4891 5.9512 5.9512 7.0695 7.0695 7.1334 7.1334 8.1830 8.1830 8.1909 8.1909 8.3318 8.3318 8.8420 8.8420 9.2656 9.2656 9.2977 9.2977 9.4535 9.4535 k = 0.5000 0.4535 0.4150 ( 3366 PWs) bands (ev): -6.4096 -6.4096 -4.7848 -4.7848 -4.7845 -4.7845 -2.1726 -2.1726 -2.1677 -2.1677 -1.6772 -1.6772 -1.5572 -1.5572 -0.8851 -0.8851 3.9303 3.9303 4.6353 4.6353 4.6425 4.6425 5.4697 5.4697 5.4891 5.4891 5.9512 5.9512 7.0695 7.0695 7.1334 7.1334 8.1830 8.1830 8.1909 8.1909 8.3318 8.3318 8.8420 8.8420 9.2656 9.2656 9.2977 9.2977 9.4535 9.4535 k = 0.4896 0.4441 0.4063 ( 3366 PWs) bands (ev): -6.4110 -6.4110 -4.7847 -4.7847 -4.7844 -4.7844 -2.1714 -2.1714 -2.1665 -2.1665 -1.6817 -1.6817 -1.5552 -1.5552 -0.8770 -0.8770 3.9292 3.9292 4.6308 4.6308 4.6380 4.6380 5.4687 5.4687 5.4880 5.4880 5.9420 5.9420 7.0653 7.0653 7.1294 7.1294 8.1747 8.1747 8.1827 8.1827 8.3208 8.3208 8.8509 8.8509 9.2669 9.2669 9.2975 9.2975 9.4679 9.4679 k = 0.4792 0.4346 0.3977 ( 3378 PWs) bands (ev): -6.4153 -6.4153 -4.7842 -4.7842 -4.7839 -4.7839 -2.1677 -2.1677 -2.1629 -2.1629 -1.6945 -1.6945 -1.5494 -1.5494 -0.8531 -0.8531 3.9259 3.9259 4.6173 4.6173 4.6246 4.6246 5.4658 5.4658 5.4848 5.4848 5.9147 5.9147 7.0531 7.0531 7.1177 7.1177 8.1506 8.1506 8.1589 8.1589 8.2898 8.2898 8.8754 8.8754 9.2732 9.2732 9.3006 9.3006 9.5075 9.5075 k = 0.4688 0.4252 0.3890 ( 3384 PWs) bands (ev): -6.4223 -6.4223 -4.7833 -4.7833 -4.7830 -4.7830 -2.1617 -2.1617 -2.1569 -2.1569 -1.7142 -1.7142 -1.5398 -1.5398 -0.8151 -0.8151 3.9204 3.9204 4.5952 4.5952 4.6026 4.6026 5.4607 5.4607 5.4793 5.4793 5.8704 5.8704 7.0336 7.0336 7.0988 7.0988 8.1121 8.1121 8.1207 8.1207 8.2433 8.2433 8.9102 8.9102 9.2883 9.2883 9.3124 9.3124 9.5658 9.5658 k = 0.4583 0.4157 0.3804 ( 3369 PWs) bands (ev): -6.4319 -6.4319 -4.7821 -4.7821 -4.7819 -4.7819 -2.1533 -2.1533 -2.1484 -2.1484 -1.7390 -1.7390 -1.5264 -1.5264 -0.7648 -0.7648 3.9129 3.9129 4.5647 4.5647 4.5722 4.5722 5.4534 5.4534 5.4715 5.4715 5.8106 5.8106 7.0077 7.0077 7.0738 7.0738 8.0612 8.0612 8.0703 8.0703 8.1856 8.1856 8.9501 8.9501 9.3138 9.3138 9.3350 9.3350 9.6369 9.6369 k = 0.4479 0.4063 0.3717 ( 3354 PWs) bands (ev): -6.4443 -6.4443 -4.7806 -4.7806 -4.7803 -4.7803 -2.1425 -2.1425 -2.1377 -2.1377 -1.7670 -1.7670 -1.5094 -1.5094 -0.7040 -0.7040 3.9033 3.9033 4.5265 4.5265 4.5341 4.5341 5.4438 5.4438 5.4611 5.4611 5.7375 5.7375 6.9766 6.9766 7.0438 7.0438 8.0005 8.0005 8.0102 8.0102 8.1197 8.1197 8.9913 8.9913 9.3490 9.3490 9.3680 9.3680 9.7166 9.7166 k = 0.4375 0.3968 0.3631 ( 3348 PWs) bands (ev): -6.4591 -6.4591 -4.7787 -4.7787 -4.7784 -4.7784 -2.1294 -2.1294 -2.1246 -2.1246 -1.7968 -1.7968 -1.4887 -1.4887 -0.6343 -0.6343 3.8916 3.8916 4.4810 4.4810 4.4887 4.4887 5.4315 5.4315 5.4482 5.4482 5.6529 5.6529 6.9416 6.9416 7.0099 7.0099 7.9322 7.9322 7.9424 7.9424 8.0478 8.0478 9.0311 9.0311 9.3922 9.3922 9.4095 9.4095 9.8033 9.8033 k = 0.4271 0.3874 0.3545 ( 3369 PWs) bands (ev): -6.4763 -6.4763 -4.7764 -4.7764 -4.7762 -4.7762 -2.1140 -2.1140 -2.1093 -2.1093 -1.8271 -1.8271 -1.4647 -1.4647 -0.5571 -0.5571 3.8781 3.8781 4.4290 4.4290 4.4369 4.4369 5.4166 5.4166 5.4326 5.4326 5.5590 5.5590 6.9037 6.9037 6.9732 6.9732 7.8582 7.8582 7.8692 7.8692 7.9711 7.9711 9.0681 9.0681 9.4413 9.4413 9.4575 9.4575 9.8964 9.8964 k = 0.4167 0.3779 0.3458 ( 3363 PWs) bands (ev): -6.4958 -6.4958 -4.7738 -4.7738 -4.7736 -4.7736 -2.0965 -2.0965 -2.0918 -2.0918 -1.8570 -1.8570 -1.4372 -1.4372 -0.4734 -0.4734 3.8628 3.8628 4.3712 4.3712 4.3791 4.3791 5.3990 5.3990 5.4142 5.4142 5.4577 5.4577 6.8638 6.8638 6.9344 6.9344 7.7804 7.7804 7.7922 7.7922 7.8906 7.8906 9.1016 9.1016 9.4941 9.4941 9.5100 9.5100 9.9947 9.9947 k = 0.4062 0.3685 0.3372 ( 3363 PWs) bands (ev): -6.5174 -6.5174 -4.7708 -4.7708 -4.7706 -4.7706 -2.0768 -2.0768 -2.0722 -2.0722 -1.8859 -1.8859 -1.4066 -1.4066 -0.3838 -0.3838 3.8459 3.8459 4.3082 4.3082 4.3163 4.3163 5.3504 5.3504 5.3788 5.3788 5.3930 5.3930 6.8226 6.8226 6.8942 6.8942 7.7002 7.7002 7.7129 7.7129 7.8070 7.8070 9.1313 9.1313 9.5491 9.5491 9.5652 9.5652 10.0954 10.0954 k = 0.3958 0.3590 0.3285 ( 3363 PWs) bands (ev): -6.5409 -6.5409 -4.7674 -4.7674 -4.7672 -4.7672 -2.0551 -2.0551 -2.0505 -2.0505 -1.9133 -1.9133 -1.3731 -1.3731 -0.2890 -0.2890 3.8273 3.8273 4.2408 4.2408 4.2489 4.2489 5.2393 5.2393 5.3557 5.3557 5.3693 5.3693 6.7806 6.7806 6.8530 6.8530 7.6187 7.6187 7.6326 7.6326 7.7208 7.7208 9.1573 9.1573 9.6047 9.6047 9.6217 9.6217 10.1955 10.1955 k = 0.3854 0.3496 0.3199 ( 3369 PWs) bands (ev): -6.5661 -6.5661 -4.7637 -4.7637 -4.7634 -4.7634 -2.0315 -2.0315 -2.0270 -2.0270 -1.9389 -1.9389 -1.3367 -1.3367 -0.1896 -0.1896 3.8074 3.8074 4.1695 4.1695 4.1778 4.1778 5.1254 5.1254 5.3301 5.3301 5.3429 5.3429 6.7380 6.7380 6.8109 6.8109 7.5370 7.5370 7.5523 7.5523 7.6324 7.6324 9.1796 9.1796 9.6603 9.6603 9.6785 9.6785 10.2912 10.2913 k = 0.3750 0.3401 0.3112 ( 3375 PWs) bands (ev): -6.5930 -6.5930 -4.7595 -4.7595 -4.7592 -4.7592 -2.0060 -2.0060 -2.0015 -2.0015 -1.9624 -1.9624 -1.2977 -1.2977 -0.0859 -0.0859 3.7861 3.7861 4.0952 4.0952 4.1035 4.1035 5.0098 5.0098 5.3020 5.3020 5.3142 5.3142 6.6947 6.6947 6.7677 6.7677 7.4559 7.4559 7.4730 7.4730 7.5421 7.5421 9.1985 9.1985 9.7152 9.7152 9.7349 9.7349 10.3790 10.3790 k = 0.3646 0.3307 0.3026 ( 3372 PWs) bands (ev): -6.6212 -6.6212 -4.7549 -4.7549 -4.7546 -4.7546 -1.9837 -1.9837 -1.9788 -1.9788 -1.9744 -1.9744 -1.2563 -1.2563 0.0217 0.0217 3.7637 3.7637 4.0185 4.0185 4.0269 4.0269 4.8938 4.8938 5.2717 5.2717 5.2832 5.2832 6.6506 6.6506 6.7234 6.7234 7.3764 7.3764 7.3957 7.3957 7.4501 7.4501 9.2141 9.2141 9.7691 9.7691 9.7905 9.7905 10.4559 10.4559 k = 0.3542 0.3213 0.2939 ( 3378 PWs) bands (ev): -6.6506 -6.6506 -4.7499 -4.7499 -4.7496 -4.7496 -2.0026 -2.0026 -1.9500 -1.9500 -1.9456 -1.9456 -1.2128 -1.2128 0.1330 0.1330 3.7402 3.7402 3.9398 3.9398 3.9484 3.9484 4.7782 4.7782 5.2393 5.2393 5.2503 5.2503 6.6054 6.6054 6.6774 6.6774 7.2992 7.2992 7.3213 7.3213 7.3569 7.3569 9.2265 9.2265 9.8219 9.8219 9.8449 9.8449 10.5203 10.5203 k = 0.3438 0.3118 0.2853 ( 3375 PWs) bands (ev): -6.6811 -6.6811 -4.7445 -4.7445 -4.7442 -4.7442 -2.0191 -2.0191 -1.9197 -1.9197 -1.9154 -1.9154 -1.1673 -1.1673 0.2475 0.2475 3.7159 3.7159 3.8600 3.8600 3.8686 3.8686 4.6639 4.6639 5.2051 5.2051 5.2156 5.2156 6.5585 6.5585 6.6292 6.6292 7.2247 7.2247 7.2505 7.2505 7.2629 7.2629 9.2357 9.2357 9.8734 9.8734 9.8979 9.8979 10.5720 10.5720 k = 0.3333 0.3024 0.2766 ( 3375 PWs) bands (ev): -6.7124 -6.7124 -4.7387 -4.7387 -4.7384 -4.7384 -2.0332 -2.0332 -1.8880 -1.8880 -1.8838 -1.8838 -1.1203 -1.1203 0.3650 0.3650 3.6908 3.6908 3.7795 3.7795 3.7882 3.7882 4.5518 4.5518 5.1694 5.1694 5.1794 5.1794 6.5094 6.5094 6.5782 6.5782 7.1513 7.1513 7.1705 7.1705 7.1843 7.1843 9.2419 9.2419 9.9236 9.9236 9.9492 9.9492 10.6104 10.6104 k = 0.3229 0.2929 0.2680 ( 3375 PWs) bands (ev): -6.7443 -6.7443 -4.7324 -4.7324 -4.7321 -4.7321 -2.0447 -2.0447 -1.8552 -1.8552 -1.8510 -1.8510 -1.0719 -1.0719 0.4852 0.4852 3.6650 3.6650 3.6988 3.6988 3.7076 3.7076 4.4427 4.4427 5.1324 5.1324 5.1419 5.1419 6.4577 6.4577 6.5240 6.5240 7.0648 7.0648 7.0949 7.0949 7.1233 7.1233 9.2448 9.2448 9.9721 9.9721 9.9985 9.9985 10.6335 10.6335 k = 0.3125 0.2835 0.2594 ( 3378 PWs) bands (ev): -6.7768 -6.7768 -4.7258 -4.7258 -4.7255 -4.7255 -2.0537 -2.0537 -1.8212 -1.8212 -1.8171 -1.8171 -1.0224 -1.0224 0.6077 0.6077 3.6183 3.6183 3.6273 3.6273 3.6391 3.6391 4.3373 4.3373 5.0943 5.0943 5.1034 5.1034 6.4027 6.4027 6.4661 6.4661 6.9683 6.9683 7.0334 7.0334 7.0679 7.0679 9.2445 9.2445 10.0185 10.0185 10.0453 10.0453 10.6393 10.6393 k = 0.3021 0.2740 0.2507 ( 3384 PWs) bands (ev): -6.8096 -6.8096 -4.7188 -4.7188 -4.7184 -4.7184 -2.0603 -2.0603 -1.7864 -1.7864 -1.7823 -1.7823 -0.9723 -0.9723 0.7322 0.7322 3.5388 3.5388 3.5479 3.5479 3.6125 3.6125 4.2363 4.2363 5.0554 5.0554 5.0640 5.0640 6.3443 6.3443 6.4046 6.4046 6.8697 6.8697 6.9787 6.9787 7.0182 7.0182 9.2407 9.2407 10.0621 10.0621 10.0887 10.0887 10.6284 10.6284 k = 0.2917 0.2646 0.2421 ( 3396 PWs) bands (ev): -6.8426 -6.8426 -4.7114 -4.7114 -4.7110 -4.7110 -2.0644 -2.0644 -1.7509 -1.7509 -1.7468 -1.7468 -0.9218 -0.9218 0.8584 0.8584 3.4606 3.4606 3.4697 3.4697 3.5858 3.5858 4.1408 4.1408 5.0158 5.0158 5.0240 5.0240 6.2823 6.2823 6.3396 6.3396 6.7699 6.7699 6.9298 6.9298 6.9742 6.9742 9.2331 9.2331 10.1019 10.1019 10.1279 10.1279 10.6026 10.6026 k = 0.2812 0.2551 0.2334 ( 3378 PWs) bands (ev): -6.8756 -6.8756 -4.7036 -4.7036 -4.7032 -4.7032 -2.0661 -2.0661 -1.7147 -1.7147 -1.7108 -1.7108 -0.8713 -0.8713 0.9857 0.9857 3.3840 3.3840 3.3932 3.3932 3.5590 3.5590 4.0513 4.0513 4.9759 4.9759 4.9836 4.9836 6.2170 6.2170 6.2713 6.2713 6.6691 6.6691 6.8866 6.8866 6.9354 6.9354 9.2213 9.2213 10.1366 10.1366 10.1613 10.1613 10.5642 10.5642 k = 0.2708 0.2457 0.2248 ( 3360 PWs) bands (ev): -6.9084 -6.9084 -4.6955 -4.6955 -4.6950 -4.6950 -2.0654 -2.0654 -1.6782 -1.6782 -1.6743 -1.6743 -0.8212 -0.8212 1.1137 1.1137 3.3094 3.3094 3.3188 3.3188 3.5323 3.5323 3.9690 3.9690 4.9356 4.9356 4.9429 4.9429 6.1487 6.1487 6.2005 6.2005 6.5672 6.5672 6.8485 6.8485 6.9015 6.9015 9.2049 9.2049 10.1646 10.1646 10.1877 10.1877 10.5149 10.5149 k = 0.2604 0.2362 0.2161 ( 3354 PWs) bands (ev): -6.9410 -6.9410 -4.6871 -4.6871 -4.6865 -4.6865 -2.0624 -2.0624 -1.6415 -1.6415 -1.6377 -1.6377 -0.7720 -0.7720 1.2418 1.2418 3.2373 3.2373 3.2467 3.2467 3.5056 3.5056 3.8948 3.8948 4.8953 4.8953 4.9020 4.9020 6.0779 6.0779 6.1276 6.1276 6.4644 6.4644 6.8151 6.8151 6.8719 6.8719 9.1833 9.1833 10.1842 10.1842 10.2055 10.2055 10.4566 10.4566 k = 0.2500 0.2268 0.2075 ( 3354 PWs) bands (ev): -6.9733 -6.9733 -4.6784 -4.6784 -4.6778 -4.6778 -2.0570 -2.0570 -1.6048 -1.6048 -1.6011 -1.6011 -0.7241 -0.7241 1.3692 1.3692 3.1679 3.1679 3.1774 3.1774 3.4793 3.4793 3.8299 3.8299 4.8551 4.8551 4.8612 4.8612 6.0052 6.0052 6.0532 6.0532 6.3607 6.3607 6.7859 6.7859 6.8460 6.8460 9.1559 9.1559 10.1939 10.1939 10.2134 10.2134 10.3913 10.3913 k = 0.2396 0.2173 0.1988 ( 3354 PWs) bands (ev): -7.0050 -7.0050 -4.6694 -4.6694 -4.6688 -4.6688 -2.0495 -2.0495 -1.5683 -1.5683 -1.5646 -1.5646 -0.6779 -0.6779 1.4953 1.4953 3.1016 3.1016 3.1112 3.1112 3.4533 3.4533 3.7754 3.7754 4.8151 4.8151 4.8205 4.8205 5.9312 5.9312 5.9780 5.9780 6.2559 6.2559 6.7603 6.7603 6.8232 6.8232 9.1218 9.1218 10.1925 10.1925 10.2110 10.2110 10.3210 10.3210 k = 0.2292 0.2079 0.1902 ( 3354 PWs) bands (ev): -7.0361 -7.0361 -4.6603 -4.6603 -4.6595 -4.6595 -2.0399 -2.0399 -1.5322 -1.5322 -1.5285 -1.5285 -0.6340 -0.6340 1.6190 1.6190 3.0386 3.0386 3.0482 3.0482 3.4277 3.4277 3.7328 3.7328 4.7753 4.7753 4.7801 4.7801 5.8564 5.8564 5.9024 5.9024 6.1502 6.1502 6.7378 6.7378 6.8032 6.8032 9.0803 9.0803 10.1789 10.1789 10.1982 10.1982 10.2483 10.2483 k = 0.2188 0.1984 0.1815 ( 3360 PWs) bands (ev): -7.0664 -7.0664 -4.6509 -4.6509 -4.6501 -4.6501 -2.0282 -2.0282 -1.4967 -1.4967 -1.4930 -1.4930 -0.5928 -0.5928 1.7393 1.7393 2.9792 2.9792 2.9889 2.9889 3.4027 3.4027 3.7034 3.7034 4.7360 4.7360 4.7399 4.7399 5.7812 5.7812 5.8270 5.8270 6.0434 6.0434 6.7180 6.7180 6.7856 6.7856 9.0306 9.0306 10.1465 10.1465 10.1761 10.1761 10.1827 10.1827 k = 0.2083 0.1890 0.1729 ( 3366 PWs) bands (ev): -7.0960 -7.0960 -4.6414 -4.6414 -4.6405 -4.6405 -2.0146 -2.0146 -1.4619 -1.4619 -1.4583 -1.4583 -0.5549 -0.5549 1.8553 1.8553 2.9236 2.9236 2.9333 2.9333 3.3784 3.3784 3.6887 3.6887 4.6971 4.6971 4.7001 4.7001 5.7062 5.7062 5.7521 5.7521 5.9357 5.9357 6.7005 6.7005 6.7700 6.7700 8.9720 8.9720 10.0817 10.0817 10.1401 10.1401 10.1460 10.1460 k = 0.1979 0.1795 0.1643 ( 3375 PWs) bands (ev): -7.1246 -7.1246 -4.6318 -4.6318 -4.6309 -4.6309 -1.9991 -1.9991 -1.4280 -1.4280 -1.4245 -1.4245 -0.5206 -0.5206 1.9658 1.9658 2.8719 2.8719 2.8818 2.8818 3.3548 3.3548 3.6903 3.6903 4.6587 4.6587 4.6607 4.6607 5.6318 5.6318 5.6781 5.6781 5.8271 5.8271 6.6850 6.6850 6.7562 6.7562 8.9038 8.9038 10.0066 10.0066 10.1014 10.1014 10.1093 10.1093 k = 0.1875 0.1701 0.1556 ( 3366 PWs) bands (ev): -7.1522 -7.1522 -4.6222 -4.6222 -4.6212 -4.6212 -1.9819 -1.9819 -1.3954 -1.3954 -1.3918 -1.3918 -0.4905 -0.4905 2.0700 2.0700 2.8245 2.8245 2.8343 2.8343 3.3319 3.3319 3.7091 3.7091 4.6208 4.6208 4.6218 4.6218 5.5582 5.5582 5.6055 5.6055 5.7176 5.7176 6.6713 6.6713 6.7439 6.7439 8.8256 8.8256 9.9312 9.9312 10.0593 10.0593 10.0676 10.0676 k = 0.1771 0.1606 0.1470 ( 3348 PWs) bands (ev): -7.1787 -7.1787 -4.6126 -4.6126 -4.6115 -4.6115 -1.9630 -1.9630 -1.3640 -1.3640 -1.3604 -1.3604 -0.4647 -0.4647 2.1675 2.1675 2.7813 2.7813 2.7911 2.7911 3.3100 3.3100 3.7460 3.7460 4.5834 4.5834 4.5836 4.5836 5.4858 5.4858 5.5347 5.5347 5.6076 5.6076 6.6592 6.6592 6.7330 6.7330 8.7373 8.7373 9.8574 9.8574 10.0140 10.0140 10.0224 10.0224 k = 0.1667 0.1512 0.1383 ( 3363 PWs) bands (ev): -7.2041 -7.2041 -4.6031 -4.6031 -4.6019 -4.6019 -1.9428 -1.9428 -1.3340 -1.3340 -1.3305 -1.3305 -0.4437 -0.4437 2.2583 2.2583 2.7424 2.7424 2.7523 2.7523 3.2889 3.2889 3.8010 3.8010 4.5455 4.5455 4.5470 4.5470 5.4142 5.4142 5.4659 5.4659 5.4977 5.4977 6.6484 6.6484 6.7234 6.7234 8.6391 8.6391 9.7859 9.7859 9.9666 9.9666 9.9750 9.9750 k = 0.1562 0.1417 0.1297 ( 3366 PWs) bands (ev): -7.2282 -7.2282 -4.5937 -4.5937 -4.5925 -4.5925 -1.9212 -1.9212 -1.3057 -1.3057 -1.3021 -1.3021 -0.4275 -0.4275 2.3430 2.3430 2.7079 2.7079 2.7177 2.7177 3.2689 3.2689 3.8736 3.8736 4.5082 4.5082 4.5110 4.5110 5.3411 5.3411 5.3908 5.3908 5.3995 5.3995 6.6388 6.6388 6.7148 6.7148 8.5314 8.5314 9.7170 9.7170 9.9181 9.9181 9.9265 9.9265 k = 0.1458 0.1323 0.1210 ( 3378 PWs) bands (ev): -7.2511 -7.2511 -4.5845 -4.5845 -4.5833 -4.5833 -1.8986 -1.8986 -1.2790 -1.2790 -1.2755 -1.2755 -0.4162 -0.4162 2.4229 2.4229 2.6777 2.6777 2.6875 2.6875 3.2499 3.2499 3.9623 3.9623 4.4714 4.4714 4.4757 4.4757 5.2536 5.2536 5.3004 5.3004 5.3359 5.3359 6.6302 6.6302 6.7071 6.7071 8.4148 8.4148 9.6511 9.6511 9.8696 9.8696 9.8778 9.8778 k = 0.1354 0.1228 0.1124 ( 3381 PWs) bands (ev): -7.2726 -7.2726 -4.5756 -4.5756 -4.5743 -4.5743 -1.8751 -1.8751 -1.2541 -1.2541 -1.2506 -1.2506 -0.4096 -0.4096 2.4994 2.4994 2.6518 2.6518 2.6615 2.6615 3.2320 3.2320 4.0652 4.0652 4.4353 4.4353 4.4411 4.4411 5.1473 5.1473 5.2314 5.2314 5.2755 5.2755 6.6226 6.6226 6.7003 6.7003 8.2900 8.2900 9.5882 9.5882 9.8218 9.8218 9.8299 9.8299 k = 0.1250 0.1134 0.1037 ( 3381 PWs) bands (ev): -7.2927 -7.2927 -4.5670 -4.5670 -4.5656 -4.5656 -1.8509 -1.8509 -1.2312 -1.2312 -1.2276 -1.2276 -0.4074 -0.4074 2.5742 2.5742 2.6300 2.6300 2.6395 2.6395 3.2152 3.2152 4.1799 4.1799 4.4000 4.4000 4.4073 4.4073 5.0362 5.0362 5.1708 5.1708 5.2186 5.2186 6.6159 6.6159 6.6943 6.6943 8.1579 8.1579 9.5287 9.5287 9.7754 9.7754 9.7834 9.7834 k = 0.1146 0.1039 0.0951 ( 3384 PWs) bands (ev): -7.3114 -7.3114 -4.5589 -4.5589 -4.5574 -4.5574 -1.8264 -1.8264 -1.2101 -1.2101 -1.2065 -1.2065 -0.4094 -0.4094 2.6115 2.6115 2.6214 2.6214 2.6493 2.6493 3.1996 3.1996 4.3028 4.3028 4.3656 4.3656 4.3750 4.3750 4.9252 4.9252 5.1153 5.1153 5.1654 5.1654 6.6099 6.6099 6.6890 6.6890 8.0193 8.0193 9.4728 9.4728 9.7310 9.7310 9.7389 9.7389 k = 0.1042 0.0945 0.0865 ( 3377 PWs) bands (ev): -7.3286 -7.3286 -4.5511 -4.5511 -4.5496 -4.5496 -1.8018 -1.8018 -1.1910 -1.1910 -1.1874 -1.1874 -0.4149 -0.4149 2.5973 2.5973 2.6070 2.6070 2.7248 2.7248 3.1853 3.1853 4.3322 4.3322 4.3412 4.3412 4.4313 4.4313 4.8191 4.8191 5.0643 5.0643 5.1163 5.1163 6.6046 6.6046 6.6843 6.6843 7.8752 7.8752 9.4206 9.4206 9.6891 9.6891 9.6970 9.6970 k = 0.0938 0.0850 0.0778 ( 3374 PWs) bands (ev): -7.3442 -7.3442 -4.5439 -4.5439 -4.5423 -4.5423 -1.7775 -1.7775 -1.1739 -1.1739 -1.1702 -1.1702 -0.4233 -0.4233 2.5862 2.5862 2.5958 2.5958 2.8026 2.8026 3.1722 3.1722 4.3002 4.3002 4.3109 4.3109 4.5362 4.5362 4.7408 4.7408 5.0180 5.0180 5.0714 5.0714 6.5999 6.5999 6.6802 6.6802 7.7266 7.7266 9.3725 9.3725 9.6502 9.6502 9.6579 9.6579 k = 0.0833 0.0756 0.0692 ( 3368 PWs) bands (ev): -7.3583 -7.3583 -4.5373 -4.5373 -4.5356 -4.5356 -1.7539 -1.7539 -1.1587 -1.1587 -1.1550 -1.1550 -0.4340 -0.4340 2.5780 2.5780 2.5875 2.5875 2.8832 2.8832 3.1605 3.1605 4.2698 4.2698 4.2817 4.2817 4.5226 4.5226 4.7862 4.7862 4.9768 4.9768 5.0310 5.0310 6.5958 6.5958 6.6767 6.6767 7.5743 7.5743 9.3286 9.3286 9.6146 9.6146 9.6222 9.6222 k = 0.0729 0.0661 0.0605 ( 3368 PWs) bands (ev): -7.3708 -7.3708 -4.5313 -4.5313 -4.5296 -4.5296 -1.7314 -1.7314 -1.1455 -1.1455 -1.1417 -1.1417 -0.4461 -0.4461 2.5723 2.5723 2.5817 2.5817 2.9669 2.9669 3.1501 3.1501 4.2414 4.2414 4.2542 4.2542 4.4273 4.4273 4.9093 4.9093 4.9485 4.9485 4.9953 4.9953 6.5921 6.5921 6.6737 6.6737 7.4195 7.4195 9.2894 9.2894 9.5825 9.5825 9.5900 9.5900 k = 0.0625 0.0567 0.0519 ( 3374 PWs) bands (ev): -7.3817 -7.3817 -4.5260 -4.5260 -4.5242 -4.5242 -1.7105 -1.7105 -1.1342 -1.1342 -1.1303 -1.1303 -0.4589 -0.4589 2.5686 2.5686 2.5779 2.5779 3.0538 3.0538 3.1412 3.1412 4.2155 4.2155 4.2284 4.2284 4.3190 4.3190 4.9042 4.9042 4.9643 4.9643 5.0696 5.0696 6.5888 6.5888 6.6711 6.6711 7.2636 7.2636 9.2549 9.2549 9.5543 9.5543 9.5617 9.5617 k = 0.0521 0.0472 0.0432 ( 3386 PWs) bands (ev): -7.3910 -7.3910 -4.5214 -4.5214 -4.5196 -4.5196 -1.6916 -1.6916 -1.1247 -1.1247 -1.1208 -1.1208 -0.4715 -0.4715 2.5665 2.5665 2.5758 2.5758 3.1299 3.1299 3.1479 3.1479 4.1925 4.1925 4.1937 4.1937 4.2194 4.2194 4.8780 4.8780 4.9380 4.9380 5.2205 5.2205 6.5856 6.5856 6.6690 6.6690 7.1083 7.1083 9.2254 9.2254 9.5301 9.5301 9.5375 9.5375 k = 0.0417 0.0378 0.0346 ( 3392 PWs) bands (ev): -7.3986 -7.3986 -4.5176 -4.5176 -4.5158 -4.5158 -1.6753 -1.6753 -1.1170 -1.1170 -1.1131 -1.1131 -0.4831 -0.4831 2.5656 2.5656 2.5748 2.5748 3.1261 3.1261 3.2391 3.2391 4.0910 4.0910 4.1728 4.1728 4.1907 4.1907 4.8561 4.8561 4.9165 4.9165 5.3709 5.3709 6.5822 6.5822 6.6673 6.6673 6.9567 6.9567 9.2011 9.2011 9.5101 9.5101 9.5174 9.5174 k = 0.0312 0.0283 0.0259 ( 3383 PWs) bands (ev): -7.4045 -7.4045 -4.5146 -4.5146 -4.5127 -4.5127 -1.6621 -1.6621 -1.1111 -1.1111 -1.1071 -1.1071 -0.4930 -0.4930 2.5653 2.5653 2.5745 2.5745 3.1213 3.1213 3.3357 3.3357 3.9803 3.9803 4.1570 4.1570 4.1745 4.1745 4.8389 4.8389 4.8999 4.8999 5.5152 5.5152 6.5774 6.5774 6.6660 6.6660 6.8141 6.8141 9.1820 9.1820 9.4944 9.4944 9.5017 9.5017 k = 0.0208 0.0189 0.0173 ( 3395 PWs) bands (ev): -7.4087 -7.4087 -4.5124 -4.5124 -4.5106 -4.5106 -1.6522 -1.6522 -1.1069 -1.1069 -1.1029 -1.1029 -0.5006 -0.5006 2.5654 2.5654 2.5746 2.5746 3.1178 3.1178 3.4346 3.4346 3.8709 3.8709 4.1453 4.1453 4.1630 4.1630 4.8267 4.8267 4.8880 4.8880 5.6446 5.6446 6.5662 6.5662 6.6651 6.6651 6.6939 6.6939 9.1683 9.1683 9.4832 9.4832 9.4904 9.4904 k = 0.0104 0.0094 0.0086 ( 3395 PWs) bands (ev): -7.4113 -7.4113 -4.5111 -4.5111 -4.5093 -4.5093 -1.6462 -1.6462 -1.1044 -1.1044 -1.1004 -1.1004 -0.5053 -0.5053 2.5656 2.5656 2.5748 2.5748 3.1157 3.1157 3.5334 3.5334 3.7656 3.7656 4.1382 4.1382 4.1560 4.1560 4.8194 4.8194 4.8809 4.8809 5.7422 5.7422 6.5342 6.5342 6.6272 6.6272 6.6645 6.6645 9.1601 9.1601 9.4764 9.4764 9.4836 9.4836 k = 0.0000 0.0000 0.0000 ( 3389 PWs) bands (ev): -7.4121 -7.4121 -4.5107 -4.5107 -4.5088 -4.5088 -1.6441 -1.6441 -1.1035 -1.1035 -1.0995 -1.0995 -0.5070 -0.5070 2.5657 2.5657 2.5749 2.5749 3.1150 3.1150 3.6030 3.6030 3.6939 3.6939 4.1358 4.1358 4.1536 4.1536 4.8170 4.8170 4.8785 4.8785 5.7804 5.7804 6.5092 6.5092 6.6135 6.6135 6.6643 6.6643 9.1573 9.1573 9.4741 9.4741 9.4813 9.4813 k = 0.0000 0.0000 0.0000 ( 3389 PWs) bands (ev): -7.4121 -7.4121 -4.5107 -4.5107 -4.5088 -4.5088 -1.6441 -1.6441 -1.1035 -1.1035 -1.0995 -1.0995 -0.5070 -0.5070 2.5657 2.5657 2.5749 2.5749 3.1150 3.1150 3.6030 3.6030 3.6939 3.6939 4.1358 4.1358 4.1536 4.1536 4.8170 4.8170 4.8785 4.8785 5.7804 5.7804 6.5092 6.5092 6.6135 6.6135 6.6643 6.6643 9.1573 9.1573 9.4741 9.4741 9.4813 9.4813 k = 0.0112-0.0011-0.0123 ( 3395 PWs) bands (ev): -7.4111 -7.4111 -4.5123 -4.5123 -4.5095 -4.5095 -1.6554 -1.6554 -1.1013 -1.1013 -1.0878 -1.0878 -0.5042 -0.5042 2.5597 2.5597 2.5689 2.5689 3.1190 3.1190 3.6074 3.6074 3.6811 3.6811 4.1384 4.1384 4.1564 4.1564 4.8220 4.8220 4.8845 4.8845 5.7675 5.7675 6.5110 6.5110 6.6153 6.6153 6.6665 6.6665 9.1629 9.1629 9.4792 9.4792 9.4870 9.4870 k = 0.0224-0.0022-0.0246 ( 3397 PWs) bands (ev): -7.4081 -7.4081 -4.5186 -4.5186 -4.5104 -4.5104 -1.6861 -1.6861 -1.0994 -1.0994 -1.0509 -1.0509 -0.4958 -0.4958 2.5417 2.5417 2.5525 2.5525 3.1302 3.1302 3.6194 3.6194 3.6448 3.6448 4.1450 4.1450 4.1661 4.1661 4.8302 4.8302 4.9083 4.9083 5.7298 5.7298 6.5155 6.5155 6.6180 6.6180 6.6753 6.6753 9.1793 9.1793 9.4924 9.4924 9.5063 9.5063 k = 0.0336-0.0033-0.0369 ( 3397 PWs) bands (ev): -7.4031 -7.4031 -4.5292 -4.5292 -4.5115 -4.5115 -1.7298 -1.7298 -1.0969 -1.0969 -0.9965 -0.9965 -0.4817 -0.4817 2.5124 2.5124 2.5284 2.5284 3.1467 3.1467 3.5863 3.5863 3.6401 3.6401 4.1532 4.1532 4.1853 4.1853 4.8328 4.8328 4.9551 4.9551 5.6707 5.6707 6.5203 6.5203 6.6181 6.6181 6.6940 6.6940 9.2060 9.2060 9.5123 9.5123 9.5407 9.5407 k = 0.0448-0.0044-0.0492 ( 3393 PWs) bands (ev): -7.3961 -7.3961 -4.5438 -4.5438 -4.5130 -4.5130 -1.7807 -1.7807 -1.0943 -1.0943 -0.9307 -0.9307 -0.4616 -0.4616 2.4740 2.4740 2.4984 2.4984 3.1659 3.1659 3.5148 3.5148 3.6627 3.6627 4.1628 4.1628 4.2149 4.2149 4.8306 4.8306 5.0198 5.0198 5.5940 5.5940 6.5222 6.5222 6.6171 6.6171 6.7217 6.7217 9.2420 9.2420 9.5395 9.5395 9.5901 9.5901 k = 0.0560-0.0055-0.0615 ( 3389 PWs) bands (ev): -7.3871 -7.3871 -4.5623 -4.5623 -4.5150 -4.5150 -1.8347 -1.8347 -1.0921 -1.0921 -0.8580 -0.8580 -0.4355 -0.4355 2.4291 2.4291 2.4645 2.4645 3.1856 3.1856 3.4327 3.4327 3.6865 3.6865 4.1744 4.1744 4.2548 4.2548 4.8257 4.8257 5.0966 5.0966 5.5032 5.5032 6.5170 6.5170 6.6198 6.6198 6.7552 6.7552 9.2862 9.2862 9.5740 9.5740 9.6547 9.6547 k = 0.0672-0.0066-0.0738 ( 3387 PWs) bands (ev): -7.3761 -7.3761 -4.5842 -4.5842 -4.5177 -4.5177 -1.8891 -1.8891 -1.0910 -1.0910 -0.7811 -0.7811 -0.4031 -0.4031 2.3796 2.3796 2.4287 2.4287 3.2038 3.2038 3.3442 3.3442 3.7091 3.7091 4.1885 4.1885 4.3048 4.3048 4.8196 4.8196 5.1816 5.1816 5.4015 5.4015 6.5020 6.5020 6.6297 6.6297 6.7923 6.7923 9.3375 9.3375 9.6155 9.6155 9.7344 9.7344 k = 0.0784-0.0077-0.0861 ( 3385 PWs) bands (ev): -7.3632 -7.3632 -4.6092 -4.6092 -4.5210 -4.5210 -1.9424 -1.9424 -1.0918 -1.0918 -0.7021 -0.7021 -0.3645 -0.3645 2.3270 2.3270 2.3927 2.3927 3.2152 3.2152 3.2561 3.2561 3.7288 3.7288 4.2055 4.2055 4.3642 4.3642 4.8130 4.8130 5.2715 5.2715 5.2922 5.2922 6.4779 6.4779 6.6470 6.6470 6.8314 6.8314 9.3952 9.3952 9.6637 9.6637 9.8291 9.8291 k = 0.0896-0.0088-0.0984 ( 3383 PWs) bands (ev): -7.3484 -7.3484 -4.6369 -4.6369 -4.5251 -4.5251 -1.9934 -1.9934 -1.0950 -1.0950 -0.6225 -0.6225 -0.3198 -0.3198 2.2724 2.2724 2.3582 2.3582 3.1518 3.1518 3.2378 3.2378 3.7443 3.7443 4.2258 4.2258 4.4315 4.4315 4.8066 4.8066 5.1755 5.1755 5.3672 5.3672 6.4463 6.4463 6.6704 6.6704 6.8718 6.8718 9.4588 9.4588 9.7184 9.7184 9.9379 9.9379 k = 0.1008-0.0099-0.1107 ( 3387 PWs) bands (ev): -7.3318 -7.3318 -4.6671 -4.6671 -4.5300 -4.5300 -2.0412 -2.0412 -1.1011 -1.1011 -0.5437 -0.5437 -0.2693 -0.2693 2.2167 2.2167 2.3267 2.3267 3.0588 3.0588 3.2457 3.2457 3.7551 3.7551 4.2493 4.2493 4.5042 4.5042 4.8009 4.8009 5.0576 5.0576 5.4643 5.4643 6.4087 6.4087 6.6990 6.6990 6.9132 6.9132 9.5278 9.5278 9.7791 9.7791 10.0598 10.0598 k = 0.1120-0.0109-0.1230 ( 3381 PWs) bands (ev): -7.3133 -7.3133 -4.6992 -4.6992 -4.5360 -4.5360 -2.0853 -2.0853 -1.1108 -1.1108 -0.4667 -0.4667 -0.2134 -0.2134 2.1605 2.1605 2.2996 2.2996 2.9665 2.9665 3.2507 3.2507 3.7606 3.7606 4.2762 4.2762 4.5765 4.5765 4.7956 4.7956 4.9447 4.9447 5.5630 5.5630 6.3659 6.3659 6.7326 6.7326 6.9556 6.9556 9.6022 9.6022 9.8455 9.8455 10.1934 10.1934 k = 0.1232-0.0120-0.1353 ( 3371 PWs) bands (ev): -7.2931 -7.2931 -4.7328 -4.7328 -4.5429 -4.5429 -2.1252 -2.1252 -1.1244 -1.1244 -0.3926 -0.3926 -0.1528 -0.1528 2.1046 2.1046 2.2781 2.2781 2.8773 2.8773 3.2520 3.2520 3.7601 3.7601 4.3063 4.3063 4.6273 4.6273 4.7837 4.7837 4.8662 4.8662 5.6621 5.6621 6.3184 6.3184 6.7712 6.7712 6.9989 6.9989 9.6818 9.6818 9.9171 9.9171 10.3366 10.3366 k = 0.1344-0.0131-0.1476 ( 3373 PWs) bands (ev): -7.2712 -7.2712 -4.7677 -4.7677 -4.5511 -4.5511 -2.1606 -2.1606 -1.1422 -1.1422 -0.3227 -0.3227 -0.0882 -0.0882 2.0493 2.0493 2.2634 2.2634 2.7926 2.7926 3.2498 3.2498 3.7526 3.7526 4.3396 4.3396 4.5953 4.5953 4.7746 4.7746 4.8756 4.8756 5.7607 5.7607 6.2670 6.2670 6.8152 6.8152 7.0435 7.0435 9.7665 9.7665 9.9933 9.9933 10.4868 10.4868 k = 0.1456-0.0142-0.1599 ( 3369 PWs) bands (ev): -7.2477 -7.2477 -4.8033 -4.8033 -4.5604 -4.5604 -2.1911 -2.1911 -1.1645 -1.1645 -0.2577 -0.2577 -0.0204 -0.0204 1.9952 1.9952 2.2565 2.2565 2.7135 2.7135 3.2443 3.2443 3.7365 3.7365 4.3758 4.3758 4.4966 4.4966 4.7832 4.7832 4.9439 4.9439 5.8571 5.8571 6.2128 6.2128 6.8650 6.8650 7.0895 7.0895 9.8561 9.8561 10.0737 10.0737 10.6400 10.6400 k = 0.1568-0.0153-0.1722 ( 3363 PWs) bands (ev): -7.2226 -7.2226 -4.8394 -4.8394 -4.5710 -4.5710 -2.2166 -2.2166 -1.1916 -1.1916 -0.1987 -0.1987 0.0497 0.0497 1.9426 1.9426 2.2581 2.2581 2.6414 2.6414 3.2361 3.2361 3.7095 3.7095 4.3862 4.3862 4.4152 4.4152 4.7932 4.7932 5.0349 5.0349 5.9472 5.9472 6.1593 6.1593 6.9211 6.9211 7.1371 7.1371 9.9504 9.9504 10.1578 10.1578 10.7893 10.7893 k = 0.1680-0.0164-0.1845 ( 3361 PWs) bands (ev): -7.1961 -7.1961 -4.8756 -4.8756 -4.5829 -4.5829 -2.2369 -2.2369 -1.2237 -1.2237 -0.1465 -0.1465 0.1211 0.1211 1.8919 1.8919 2.2690 2.2690 2.5770 2.5770 3.2256 3.2256 3.6685 3.6685 4.2821 4.2821 4.4562 4.4562 4.8057 4.8057 5.1345 5.1345 6.0098 6.0098 6.1272 6.1272 6.9842 6.9842 7.1865 7.1865 10.0492 10.0492 10.2449 10.2449 10.9220 10.9220 k = 0.1792-0.0175-0.1968 ( 3369 PWs) bands (ev): -7.1682 -7.1682 -4.9116 -4.9116 -4.5960 -4.5960 -2.2518 -2.2518 -1.2609 -1.2609 -0.1017 -0.1017 0.1926 0.1926 1.8438 1.8438 2.2894 2.2894 2.5215 2.5215 3.2135 3.2135 3.6100 3.6100 4.1901 4.1901 4.4997 4.4997 4.8218 4.8218 5.2383 5.2383 5.9887 5.9887 6.1719 6.1719 7.0548 7.0548 7.2380 7.2380 10.1523 10.1523 10.3345 10.3345 11.0181 11.0181 k = 0.1904-0.0186-0.2091 ( 3363 PWs) bands (ev): -7.1391 -7.1391 -4.9469 -4.9469 -4.6105 -4.6105 -2.2614 -2.2614 -1.3034 -1.3034 -0.0647 -0.0647 0.2631 0.2631 1.7985 1.7985 2.3192 2.3192 2.4755 2.4755 3.2002 3.2002 3.5326 3.5326 4.1144 4.1144 4.5452 4.5452 4.8422 4.8422 5.3442 5.3442 5.9278 5.9278 6.2495 6.2495 7.1336 7.1336 7.2918 7.2918 10.2593 10.2593 10.4258 10.4258 11.0613 11.0613 k = 0.2016-0.0197-0.2214 ( 3359 PWs) bands (ev): -7.1089 -7.1089 -4.9814 -4.9814 -4.6261 -4.6261 -2.2655 -2.2655 -1.3511 -1.3511 -0.0356 -0.0356 0.3315 0.3315 1.7566 1.7566 2.3580 2.3580 2.4398 2.4398 3.1864 3.1864 3.4376 3.4376 4.0551 4.0551 4.5924 4.5924 4.8671 4.8671 5.4510 5.4510 5.8580 5.8580 6.3286 6.3286 7.2207 7.2207 7.3482 7.3482 10.3698 10.3698 10.5181 10.5181 11.0574 11.0574 k = 0.2128-0.0208-0.2337 ( 3363 PWs) bands (ev): -7.0777 -7.0777 -5.0148 -5.0148 -4.6429 -4.6429 -2.2643 -2.2643 -1.4040 -1.4040 -0.0144 -0.0144 0.3964 0.3964 1.7187 1.7187 2.4020 2.4020 2.4170 2.4170 3.1728 3.1728 3.3293 3.3293 4.0096 4.0096 4.6411 4.6411 4.8966 4.8966 5.5577 5.5577 5.7844 5.7844 6.4044 6.4044 7.3161 7.3161 7.4074 7.4074 10.4833 10.4833 10.6105 10.6105 11.0233 11.0233 k = 0.2240-0.0219-0.2460 ( 3369 PWs) bands (ev): -7.0457 -7.0457 -5.0466 -5.0466 -4.6607 -4.6607 -2.2577 -2.2577 -1.4620 -1.4620 -0.0006 -0.0006 0.4566 0.4566 1.6854 1.6854 2.3984 2.3984 2.4585 2.4585 3.1600 3.1600 3.2136 3.2136 3.9747 3.9747 4.6910 4.6910 4.9308 4.9308 5.6633 5.6633 5.7086 5.7086 6.4757 6.4757 7.4192 7.4192 7.4699 7.4699 10.5991 10.5991 10.7021 10.7021 10.9716 10.9716 k = 0.2352-0.0230-0.2583 ( 3363 PWs) bands (ev): -7.0130 -7.0130 -5.0768 -5.0768 -4.6794 -4.6794 -2.2460 -2.2460 -1.5249 -1.5249 0.0063 0.0063 0.5109 0.5109 1.6574 1.6574 2.3942 2.3942 2.5126 2.5126 3.0959 3.0959 3.1496 3.1496 3.9479 3.9479 4.7419 4.7419 4.9698 4.9698 5.6310 5.6310 5.7679 5.7679 6.5424 6.5424 7.5244 7.5244 7.5410 7.5410 10.7156 10.7156 10.7915 10.7915 10.9098 10.9098 k = 0.2465-0.0241-0.2706 ( 3359 PWs) bands (ev): -6.9799 -6.9799 -5.1049 -5.1049 -4.6989 -4.6989 -2.2291 -2.2291 -1.5923 -1.5923 0.0068 0.0068 0.5583 0.5583 1.6351 1.6351 2.3995 2.3995 2.5598 2.5598 2.9880 2.9880 3.1412 3.1412 3.9277 3.9277 4.7931 4.7931 5.0133 5.0133 5.5534 5.5534 5.8698 5.8698 6.6045 6.6045 7.6001 7.6001 7.6515 7.6515 10.8119 10.8119 10.8600 10.8600 10.8782 10.8782 k = 0.2577-0.0252-0.2829 ( 3357 PWs) bands (ev): -6.9466 -6.9466 -5.1307 -5.1307 -4.7189 -4.7189 -2.2072 -2.2072 -1.6639 -1.6639 0.0016 0.0016 0.5981 0.5981 1.6192 1.6192 2.4131 2.4131 2.5780 2.5780 2.9109 2.9109 3.1369 3.1369 3.9136 3.9136 4.8439 4.8439 5.0614 5.0614 5.4767 5.4767 5.9688 5.9688 6.6624 6.6624 7.6721 7.6721 7.7750 7.7750 10.7570 10.7570 10.9510 10.9510 10.9623 10.9623 k = 0.2689-0.0263-0.2952 ( 3351 PWs) bands (ev): -6.9132 -6.9132 -5.1541 -5.1541 -4.7395 -4.7395 -2.1806 -2.1806 -1.7392 -1.7392 -0.0085 -0.0085 0.6299 0.6299 1.6100 1.6100 2.4334 2.4334 2.5359 2.5359 2.8954 2.8954 3.1377 3.1377 3.9060 3.9060 4.8928 4.8928 5.1140 5.1140 5.4028 5.4028 6.0642 6.0642 6.7162 6.7162 7.7468 7.7468 7.9041 7.9041 10.6795 10.6795 11.0216 11.0216 11.0693 11.0693 k = 0.2801-0.0274-0.3075 ( 3354 PWs) bands (ev): -6.8801 -6.8801 -5.1747 -5.1747 -4.7602 -4.7602 -2.1494 -2.1494 -1.8176 -1.8176 -0.0229 -0.0229 0.6536 0.6536 1.6076 1.6076 2.4421 2.4421 2.4583 2.4583 2.9312 2.9312 3.1454 3.1454 3.9057 3.9057 4.9367 4.9367 5.1709 5.1709 5.3354 5.3354 6.1555 6.1555 6.7662 6.7662 7.8245 7.8245 8.0375 8.0375 10.5991 10.5991 11.0634 11.0634 11.1690 11.1690 k = 0.2913-0.0285-0.3198 ( 3358 PWs) bands (ev): -6.8475 -6.8475 -5.1924 -5.1924 -4.7811 -4.7811 -2.1138 -2.1138 -1.8988 -1.8988 -0.0410 -0.0410 0.6697 0.6697 1.6120 1.6120 2.3271 2.3271 2.4844 2.4844 2.9864 2.9864 3.1613 3.1613 3.9141 3.9141 4.9689 4.9689 5.2306 5.2306 5.2836 5.2836 6.2420 6.2420 6.8125 6.8125 7.9049 7.9049 8.1742 8.1742 10.5178 10.5178 11.0537 11.0537 11.2412 11.2412 k = 0.3025-0.0296-0.3321 ( 3362 PWs) bands (ev): -6.8156 -6.8156 -5.2069 -5.2069 -4.8019 -4.8019 -2.0741 -2.0741 -1.9820 -1.9820 -0.0623 -0.0623 0.6790 0.6790 1.6226 1.6226 2.2049 2.2049 2.5098 2.5098 3.0445 3.0445 3.1868 3.1868 3.9326 3.9326 4.9768 4.9768 5.2499 5.2499 5.3035 5.3035 6.3232 6.3232 6.8550 6.8550 7.9878 7.9878 8.3133 8.3133 10.4372 10.4372 10.9943 10.9943 11.2632 11.2632 k = 0.3137-0.0306-0.3444 ( 3360 PWs) bands (ev): -6.7846 -6.7846 -5.2181 -5.2181 -4.8224 -4.8224 -2.0670 -2.0670 -2.0300 -2.0300 -0.0864 -0.0864 0.6823 0.6823 1.6391 1.6391 2.0812 2.0812 2.5319 2.5319 3.0980 3.0980 3.2225 3.2225 3.9627 3.9627 4.9526 4.9526 5.2597 5.2597 5.3731 5.3731 6.3989 6.3989 6.8936 6.8936 8.0723 8.0723 8.4537 8.4537 10.3584 10.3584 10.9162 10.9162 11.2232 11.2232 k = 0.3249-0.0317-0.3567 ( 3352 PWs) bands (ev): -6.7550 -6.7550 -5.2259 -5.2259 -4.8425 -4.8425 -2.1524 -2.1524 -1.9826 -1.9826 -0.1129 -0.1129 0.6808 0.6808 1.6607 1.6607 1.9584 1.9584 2.5493 2.5493 3.1435 3.1435 3.2678 3.2678 4.0048 4.0048 4.9062 4.9062 5.2946 5.2946 5.4489 5.4489 6.4685 6.4685 6.9281 6.9281 8.1578 8.1578 8.5940 8.5940 10.2830 10.2830 10.8339 10.8339 11.1196 11.1196 k = 0.3361-0.0328-0.3690 ( 3344 PWs) bands (ev): -6.7268 -6.7268 -5.2302 -5.2302 -4.8621 -4.8621 -2.2381 -2.2381 -1.9315 -1.9315 -0.1418 -0.1418 0.6755 0.6755 1.6867 1.6867 1.8382 1.8382 2.5616 2.5616 3.1793 3.1793 3.3209 3.3209 4.0585 4.0585 4.8516 4.8516 5.3427 5.3427 5.5300 5.5300 6.5320 6.5320 6.9581 6.9581 8.2429 8.2429 8.7325 8.7325 10.2124 10.2124 10.7515 10.7515 10.9844 10.9844 k = 0.3473-0.0339-0.3813 ( 3344 PWs) bands (ev): -6.7003 -6.7003 -5.2310 -5.2310 -4.8810 -4.8810 -2.3234 -2.3234 -1.8772 -1.8772 -0.1728 -0.1728 0.6675 0.6675 1.7154 1.7154 1.7223 1.7223 2.5691 2.5691 3.2057 3.2057 3.3791 3.3791 4.1221 4.1221 4.7971 4.7971 5.3973 5.3973 5.6161 5.6161 6.5890 6.5890 6.9832 6.9832 8.3263 8.3263 8.8670 8.8670 10.1488 10.1488 10.6700 10.6700 10.8378 10.8378 k = 0.3585-0.0350-0.3937 ( 3346 PWs) bands (ev): -6.6758 -6.6758 -5.2284 -5.2284 -4.8991 -4.8991 -2.4077 -2.4077 -1.8198 -1.8198 -0.2059 -0.2059 0.6575 0.6575 1.6086 1.6086 1.7494 1.7494 2.5725 2.5725 3.2237 3.2237 3.4389 3.4389 4.1931 4.1931 4.7478 4.7478 5.4553 5.4553 5.7073 5.7073 6.6398 6.6398 7.0030 7.0030 8.4059 8.4059 8.9938 8.9938 10.0950 10.0950 10.5887 10.5887 10.6903 10.6903 k = 0.3697-0.0361-0.4060 ( 3352 PWs) bands (ev): -6.6532 -6.6532 -5.2225 -5.2225 -4.9162 -4.9162 -2.4901 -2.4901 -1.7596 -1.7596 -0.2411 -0.2411 0.6464 0.6464 1.5010 1.5010 1.7846 1.7846 2.5729 2.5729 3.2350 3.2350 3.4961 3.4961 4.2687 4.2687 4.7073 4.7073 5.5150 5.5150 5.8035 5.8035 6.6842 6.6842 7.0171 7.0171 8.4794 8.4794 9.1074 9.1074 10.0553 10.0553 10.5067 10.5067 10.5485 10.5485 k = 0.3809-0.0372-0.4183 ( 3358 PWs) bands (ev): -6.6328 -6.6328 -5.2136 -5.2136 -4.9323 -4.9323 -2.5700 -2.5700 -1.6970 -1.6970 -0.2785 -0.2785 0.6347 0.6347 1.3991 1.3991 1.8215 1.8215 2.5710 2.5710 3.2411 3.2411 3.5465 3.5465 4.3461 4.3461 4.6787 4.6787 5.5755 5.5755 5.9044 5.9044 6.7224 6.7224 7.0252 7.0252 8.5439 8.5439 9.2001 9.2001 10.0358 10.0358 10.4136 10.4136 10.4271 10.4271 k = 0.3921-0.0383-0.4306 ( 3360 PWs) bands (ev): -6.6146 -6.6146 -5.2022 -5.2022 -4.9472 -4.9472 -2.6467 -2.6467 -1.6322 -1.6322 -0.3182 -0.3182 0.6228 0.6228 1.3036 1.3036 1.8594 1.8594 2.5677 2.5677 3.2436 3.2436 3.5864 3.5864 4.4230 4.4230 4.6647 4.6647 5.6361 5.6361 6.0095 6.0095 6.7549 6.7549 7.0269 7.0269 8.5960 8.5960 9.2626 9.2626 10.0430 10.0430 10.2972 10.2972 10.3441 10.3441 k = 0.4033-0.0394-0.4429 ( 3358 PWs) bands (ev): -6.5986 -6.5986 -5.1887 -5.1887 -4.9610 -4.9610 -2.7193 -2.7193 -1.5656 -1.5656 -0.3603 -0.3603 0.6113 0.6113 1.2152 1.2152 1.8975 1.8975 2.5636 2.5636 3.2436 3.2436 3.6134 3.6134 4.4971 4.4971 4.6664 4.6664 5.6963 5.6963 6.1180 6.1180 6.7821 6.7821 7.0221 7.0221 8.6320 8.6320 9.2889 9.2889 10.0774 10.0774 10.1998 10.1998 10.2668 10.2668 k = 0.4145-0.0405-0.4552 ( 3362 PWs) bands (ev): -6.5847 -6.5847 -5.1737 -5.1737 -4.9734 -4.9734 -2.7872 -2.7872 -1.4977 -1.4977 -0.4049 -0.4049 0.6004 0.6004 1.1347 1.1347 1.9350 1.9350 2.5591 2.5591 3.2420 3.2420 3.6267 3.6267 4.5670 4.5670 4.6830 4.6830 5.7555 5.7555 6.2285 6.2285 6.8045 6.8045 7.0112 7.0112 8.6487 8.6487 9.2816 9.2816 10.0866 10.0866 10.1705 10.1705 10.2004 10.2004 k = 0.4257-0.0416-0.4675 ( 3362 PWs) bands (ev): -6.5728 -6.5728 -5.1580 -5.1580 -4.9844 -4.9844 -2.8494 -2.8494 -1.4291 -1.4291 -0.4521 -0.4521 0.5904 0.5904 1.0627 1.0627 1.9712 1.9712 2.5546 2.5546 3.2394 3.2394 3.6278 3.6278 4.6310 4.6310 4.7118 4.7118 5.8130 5.8130 6.3393 6.3393 6.8230 6.8230 6.9945 6.9945 8.6441 8.6441 9.2500 9.2500 10.0308 10.0308 10.1422 10.1422 10.2450 10.2450 k = 0.4369-0.0427-0.4798 ( 3360 PWs) bands (ev): -6.5629 -6.5629 -5.1422 -5.1422 -4.9940 -4.9940 -2.9052 -2.9052 -1.3604 -1.3604 -0.5014 -0.5014 0.5815 0.5815 0.9997 0.9997 2.0050 2.0050 2.5505 2.5505 3.2365 3.2365 3.6199 3.6199 4.6881 4.6881 4.7485 4.7485 5.8679 5.8679 6.4474 6.4474 6.8387 6.8387 6.9730 6.9730 8.6188 8.6188 9.2050 9.2050 9.9823 9.9823 10.1030 10.1030 10.3290 10.3290 k = 0.4481-0.0438-0.4921 ( 3370 PWs) bands (ev): -6.5549 -6.5549 -5.1272 -5.1272 -5.0020 -5.0020 -2.9536 -2.9536 -1.2926 -1.2926 -0.5523 -0.5523 0.5738 0.5738 0.9462 0.9462 2.0355 2.0355 2.5469 2.5469 3.2335 3.2335 3.6064 3.6064 4.7374 4.7374 4.7883 4.7883 5.9191 5.9191 6.5488 6.5488 6.8533 6.8533 6.9485 6.9485 8.5765 8.5765 9.1554 9.1554 9.9467 9.9467 10.0787 10.0787 10.4077 10.4077 k = 0.4593-0.0449-0.5044 ( 3366 PWs) bands (ev): -6.5486 -6.5486 -5.1139 -5.1139 -5.0086 -5.0086 -2.9938 -2.9938 -1.2274 -1.2274 -0.6036 -0.6036 0.5675 0.5675 0.9028 0.9028 2.0617 2.0617 2.5439 2.5439 3.2308 3.2308 3.5908 3.5908 4.7780 4.7780 4.8266 4.8266 5.9649 5.9649 6.6374 6.6374 6.8691 6.8691 6.9230 6.9230 8.5242 8.5242 9.1084 9.1084 9.9220 9.9220 10.0667 10.0667 10.4720 10.4720 k = 0.5407 0.4087-0.0894 ( 3366 PWs) bands (ev): -6.5485 -6.5485 -5.1139 -5.1139 -5.0086 -5.0086 -2.9938 -2.9938 -1.2274 -1.2274 -0.6036 -0.6036 0.5675 0.5675 0.9028 0.9028 2.0617 2.0617 2.5439 2.5439 3.2308 3.2308 3.5908 3.5908 4.7780 4.7780 4.8266 4.8266 5.9649 5.9649 6.6374 6.6374 6.8691 6.8691 6.9230 6.9230 8.5241 8.5241 9.1084 9.1084 9.9220 9.9220 10.0667 10.0667 10.4720 10.4720 k = 0.5305 0.4199-0.0894 ( 3360 PWs) bands (ev): -6.5442 -6.5442 -5.1039 -5.1039 -5.0132 -5.0132 -3.0227 -3.0227 -1.1726 -1.1726 -0.6485 -0.6485 0.5630 0.5630 0.8722 0.8722 2.0810 2.0810 2.5418 2.5418 3.2288 3.2288 3.5774 3.5774 4.8069 4.8069 4.8568 4.8568 6.0002 6.0002 6.7001 6.7001 6.8864 6.8864 6.9022 6.9022 8.4753 8.4753 9.0719 9.0719 9.9072 9.9072 10.0631 10.0631 10.5145 10.5145 k = 0.5204 0.4311-0.0894 ( 3360 PWs) bands (ev): -6.5412 -6.5412 -5.0963 -5.0963 -5.0165 -5.0165 -3.0437 -3.0437 -1.1255 -1.1255 -0.6885 -0.6885 0.5598 0.5598 0.8503 0.8503 2.0953 2.0953 2.5403 2.5403 3.2273 3.2273 3.5665 3.5665 4.8278 4.8278 4.8801 4.8801 6.0275 6.0275 6.7412 6.7412 6.8822 6.8822 6.9102 6.9102 8.4329 8.4329 9.0442 9.0442 9.8978 9.8978 10.0633 10.0633 10.5420 10.5420 k = 0.5102 0.4423-0.0894 ( 3368 PWs) bands (ev): -6.5394 -6.5394 -5.0916 -5.0916 -5.0185 -5.0185 -3.0564 -3.0564 -1.0919 -1.0919 -0.7177 -0.7177 0.5578 0.5578 0.8371 0.8371 2.1041 2.1041 2.5394 2.5394 3.2263 3.2263 3.5594 3.5594 4.8405 4.8405 4.8948 4.8948 6.0448 6.0448 6.7624 6.7624 6.8708 6.8708 6.9288 6.9288 8.4039 8.4039 9.0269 9.0269 9.8927 9.8927 10.0646 10.0646 10.5569 10.5569 k = 0.5000 0.4535-0.0894 ( 3370 PWs) bands (ev): -6.5388 -6.5388 -5.0900 -5.0900 -5.0192 -5.0192 -3.0607 -3.0607 -1.0794 -1.0794 -0.7288 -0.7288 0.5571 0.5571 0.8327 0.8327 2.1071 2.1071 2.5391 2.5391 3.2260 3.2260 3.5570 3.5570 4.8447 4.8447 4.8998 4.8998 6.0508 6.0508 6.7686 6.7686 6.8668 6.8668 6.9364 6.9364 8.3936 8.3936 9.0210 9.0210 9.8911 9.8911 10.0653 10.0653 10.5615 10.5615 k = 0.5000 0.4535-0.0894 ( 3370 PWs) bands (ev): -6.5388 -6.5388 -5.0900 -5.0900 -5.0192 -5.0192 -3.0607 -3.0607 -1.0794 -1.0794 -0.7288 -0.7288 0.5571 0.5571 0.8327 0.8327 2.1071 2.1071 2.5391 2.5391 3.2260 3.2260 3.5570 3.5570 4.8447 4.8447 4.8998 4.8998 6.0508 6.0508 6.7686 6.7686 6.8668 6.8668 6.9364 6.9364 8.3936 8.3936 9.0210 9.0210 9.8911 9.8911 10.0653 10.0653 10.5615 10.5615 k = 0.5016 0.4550-0.0734 ( 3367 PWs) bands (ev): -6.5384 -6.5384 -5.0894 -5.0894 -5.0188 -5.0188 -3.0597 -3.0597 -1.0827 -1.0827 -0.7323 -0.7323 0.5486 0.5486 0.8282 0.8282 2.1138 2.1138 2.5431 2.5431 3.2342 3.2342 3.5644 3.5644 4.8433 4.8433 4.9020 4.9020 6.0505 6.0505 6.7713 6.7713 6.8662 6.8662 6.9387 6.9387 8.3946 8.3946 9.0218 9.0218 9.8881 9.8881 10.0616 10.0616 10.5564 10.5564 k = 0.5031 0.4564-0.0575 ( 3359 PWs) bands (ev): -6.5372 -6.5372 -5.0875 -5.0875 -5.0179 -5.0179 -3.0566 -3.0566 -1.0923 -1.0923 -0.7425 -0.7425 0.5234 0.5234 0.8146 0.8146 2.1337 2.1337 2.5548 2.5548 3.2585 3.2585 3.5864 3.5864 4.8396 4.8396 4.9081 4.9081 6.0496 6.0496 6.7793 6.7793 6.8648 6.8648 6.9454 6.9454 8.3978 8.3978 9.0241 9.0241 9.8794 9.8794 10.0506 10.0506 10.5412 10.5412 k = 0.5047 0.4578-0.0415 ( 3361 PWs) bands (ev): -6.5352 -6.5352 -5.0844 -5.0844 -5.0162 -5.0162 -3.0515 -3.0515 -1.1081 -1.1081 -0.7592 -0.7592 0.4835 0.4835 0.7916 0.7916 2.1664 2.1664 2.5742 2.5742 3.2984 3.2984 3.6222 3.6222 4.8345 4.8345 4.9172 4.9172 6.0482 6.0482 6.7926 6.7926 6.8632 6.8632 6.9558 6.9558 8.4031 8.4031 9.0279 9.0279 9.8652 9.8652 10.0329 10.0329 10.5165 10.5165 k = 0.5063 0.4592-0.0256 ( 3363 PWs) bands (ev): -6.5325 -6.5325 -5.0800 -5.0800 -5.0139 -5.0139 -3.0444 -3.0444 -1.1299 -1.1299 -0.7817 -0.7817 0.4310 0.4310 0.7590 0.7590 2.2111 2.2111 2.6009 2.6009 3.3529 3.3529 3.6707 3.6707 4.8288 4.8288 4.9286 4.9286 6.0464 6.0464 6.8108 6.8108 6.8621 6.8621 6.9695 6.9695 8.4104 8.4104 9.0331 9.0331 9.8461 9.8461 10.0090 10.0090 10.4831 10.4831 k = 0.5078 0.4606-0.0096 ( 3362 PWs) bands (ev): -6.5290 -6.5290 -5.0744 -5.0744 -5.0110 -5.0110 -3.0353 -3.0353 -1.1572 -1.1572 -0.8094 -0.8094 0.3683 0.3683 0.7172 0.7172 2.2669 2.2669 2.6343 2.6343 3.4206 3.4206 3.7306 3.7306 4.8227 4.8227 4.9418 4.9418 6.0444 6.0444 6.8330 6.8330 6.8627 6.8627 6.9861 6.9861 8.4199 8.4199 9.0397 9.0397 9.8228 9.8228 9.9799 9.9799 10.4423 10.4423 k = 0.5094 0.4621 0.0064 ( 3360 PWs) bands (ev): -6.5248 -6.5248 -5.0676 -5.0676 -5.0075 -5.0075 -3.0241 -3.0241 -1.1895 -1.1895 -0.8415 -0.8415 0.2975 0.2975 0.6666 0.6666 2.3331 2.3331 2.6740 2.6740 3.5002 3.5002 3.8006 3.8006 4.8164 4.8164 4.9567 4.9567 6.0422 6.0422 6.8519 6.8519 6.8724 6.8724 7.0054 7.0054 8.4315 8.4315 9.0474 9.0474 9.7961 9.7961 9.9463 9.9463 10.3952 10.3952 k = 0.5110 0.4635 0.0223 ( 3360 PWs) bands (ev): -6.5199 -6.5199 -5.0597 -5.0597 -5.0034 -5.0034 -3.0110 -3.0110 -1.2263 -1.2263 -0.8770 -0.8770 0.2204 0.2204 0.6084 0.6084 2.4085 2.4085 2.7192 2.7192 3.5897 3.5897 3.8795 3.8795 4.8099 4.8099 4.9733 4.9733 6.0401 6.0401 6.8571 6.8571 6.9015 6.9015 7.0273 7.0273 8.4452 8.4452 9.0562 9.0562 9.7666 9.7666 9.9094 9.9094 10.3430 10.3430 k = 0.5125 0.4649 0.0383 ( 3360 PWs) bands (ev): -6.5144 -6.5144 -5.0507 -5.0507 -4.9988 -4.9988 -2.9959 -2.9959 -1.2671 -1.2671 -0.9153 -0.9153 0.1387 0.1387 0.5434 0.5434 2.4922 2.4922 2.7694 2.7694 3.6872 3.6872 3.9663 3.9663 4.8033 4.8033 4.9914 4.9914 6.0382 6.0382 6.8596 6.8596 6.9390 6.9390 7.0518 7.0518 8.4609 8.4609 9.0657 9.0657 9.7352 9.7352 9.8700 9.8700 10.2869 10.2869 k = 0.5141 0.4663 0.0542 ( 3358 PWs) bands (ev): -6.5084 -6.5084 -5.0406 -5.0406 -4.9936 -4.9936 -2.9788 -2.9788 -1.3112 -1.3112 -0.9553 -0.9553 0.0538 0.0538 0.4730 0.4730 2.5833 2.5833 2.8238 2.8238 3.7906 3.7906 4.0604 4.0604 4.7965 4.7965 5.0110 5.0110 6.0367 6.0367 6.8625 6.8625 6.9816 6.9816 7.0790 7.0790 8.4786 8.4786 9.0758 9.0758 9.7027 9.7027 9.8291 9.8291 10.2281 10.2281 k = 0.5157 0.4677 0.0702 ( 3362 PWs) bands (ev): -6.5019 -6.5019 -5.0296 -5.0296 -4.9879 -4.9879 -2.9597 -2.9597 -1.3581 -1.3581 -0.9965 -0.9965 -0.0334 -0.0334 0.3980 0.3980 2.6809 2.6809 2.8817 2.8817 3.8977 3.8977 4.1617 4.1617 4.7894 4.7894 5.0322 5.0322 6.0357 6.0357 6.8660 6.8660 7.0287 7.0287 7.1089 7.1089 8.4984 8.4984 9.0860 9.0860 9.6696 9.6696 9.7876 9.7876 10.1677 10.1677 k = 0.5172 0.4692 0.0862 ( 3366 PWs) bands (ev): -6.4950 -6.4950 -5.0176 -5.0176 -4.9818 -4.9818 -2.9387 -2.9387 -1.4072 -1.4072 -1.0382 -1.0382 -0.1217 -0.1217 0.3195 0.3195 2.7841 2.7841 2.9423 2.9423 4.0061 4.0061 4.2703 4.2703 4.7819 4.7819 5.0548 5.0548 6.0355 6.0355 6.8703 6.8703 7.0800 7.0800 7.1416 7.1416 8.5201 8.5201 9.0959 9.0959 9.6367 9.6367 9.7462 9.7462 10.1067 10.1067 k = 0.5188 0.4706 0.1021 ( 3362 PWs) bands (ev): -6.4878 -6.4878 -5.0048 -5.0048 -4.9752 -4.9752 -2.9158 -2.9158 -1.4580 -1.4580 -1.0796 -1.0796 -0.2105 -0.2105 0.2383 0.2383 2.8922 2.8922 3.0050 3.0050 4.1134 4.1134 4.3863 4.3863 4.7742 4.7742 5.0788 5.0788 6.0362 6.0362 6.8753 6.8753 7.1352 7.1352 7.1772 7.1772 8.5438 8.5438 9.1049 9.1049 9.6045 9.6045 9.7056 9.7056 10.0463 10.0463 k = 0.5204 0.4720 0.1181 ( 3355 PWs) bands (ev): -6.4804 -6.4804 -4.9913 -4.9913 -4.9682 -4.9682 -2.8910 -2.8910 -1.5098 -1.5098 -1.1204 -1.1204 -0.2991 -0.2991 0.1554 0.1554 3.0044 3.0044 3.0691 3.0691 4.2177 4.2177 4.5096 4.5096 4.7661 4.7661 5.1041 5.1041 6.0379 6.0379 6.8811 6.8811 7.1937 7.1937 7.2161 7.2161 8.5693 8.5693 9.1123 9.1123 9.5733 9.5733 9.6664 9.6664 9.9875 9.9875 k = 0.5219 0.4734 0.1341 ( 3351 PWs) bands (ev): -6.4728 -6.4728 -4.9772 -4.9772 -4.9608 -4.9608 -2.8643 -2.8643 -1.5623 -1.5623 -1.1602 -1.1602 -0.3868 -0.3868 0.0714 0.0714 3.1198 3.1198 3.1339 3.1339 4.3178 4.3178 4.6395 4.6395 4.7579 4.7579 5.1306 5.1306 6.0410 6.0410 6.8874 6.8874 7.2520 7.2520 7.2614 7.2614 8.5965 8.5965 9.1174 9.1174 9.5438 9.5438 9.6292 9.6292 9.9315 9.9315 k = 0.5235 0.4748 0.1500 ( 3348 PWs) bands (ev): -6.4651 -6.4651 -4.9625 -4.9625 -4.9531 -4.9531 -2.8358 -2.8358 -1.6148 -1.6148 -1.1986 -1.1986 -0.4732 -0.4732 -0.0131 -0.0131 3.1987 3.1987 3.2379 3.2379 4.4129 4.4129 4.7430 4.7430 4.7816 4.7816 5.1582 5.1582 6.0456 6.0456 6.8944 6.8944 7.2997 7.2997 7.3232 7.3232 8.6252 8.6252 9.1192 9.1192 9.5161 9.5161 9.5945 9.5945 9.8793 9.8793 k = 0.5250 0.4763 0.1660 ( 3347 PWs) bands (ev): -6.4576 -6.4576 -4.9476 -4.9476 -4.9450 -4.9450 -2.8054 -2.8054 -1.6670 -1.6670 -1.2354 -1.2354 -0.5577 -0.5577 -0.0973 -0.0973 3.2631 3.2631 3.3577 3.3577 4.5027 4.5027 4.7366 4.7366 4.9194 4.9194 5.1867 5.1867 6.0520 6.0520 6.9018 6.9018 7.3475 7.3475 7.3904 7.3904 8.6552 8.6552 9.1168 9.1168 9.4906 9.4906 9.5625 9.5625 9.8319 9.8319 k = 0.5266 0.4777 0.1819 ( 3348 PWs) bands (ev): -6.4502 -6.4502 -4.9370 -4.9370 -4.9319 -4.9319 -2.7733 -2.7733 -1.7184 -1.7184 -1.2705 -1.2705 -0.6400 -0.6400 -0.1807 -0.1807 3.3263 3.3263 3.4786 3.4786 4.5870 4.5870 4.7265 4.7265 5.0634 5.0634 5.2159 5.2159 6.0606 6.0606 6.9095 6.9095 7.3979 7.3979 7.4595 7.4595 8.6859 8.6859 9.1096 9.1096 9.4676 9.4676 9.5339 9.5339 9.7901 9.7901 k = 0.5282 0.4791 0.1979 ( 3352 PWs) bands (ev): -6.4431 -6.4431 -4.9284 -4.9284 -4.9165 -4.9165 -2.7395 -2.7395 -1.7685 -1.7685 -1.3039 -1.3039 -0.7195 -0.7195 -0.2626 -0.2626 3.3881 3.3881 3.5998 3.5998 4.6655 4.6655 4.7157 4.7157 5.2078 5.2078 5.2470 5.2470 6.0720 6.0720 6.9176 6.9176 7.4511 7.4511 7.5297 7.5297 8.7167 8.7167 9.0973 9.0973 9.4473 9.4473 9.5089 9.5089 9.7542 9.7542 k = 0.5297 0.4805 0.2139 ( 3355 PWs) bands (ev): -6.4365 -6.4365 -4.9195 -4.9195 -4.9010 -4.9010 -2.7040 -2.7040 -1.8171 -1.8171 -1.3357 -1.3357 -0.7961 -0.7961 -0.3424 -0.3424 3.4478 3.4478 3.7203 3.7203 4.7039 4.7039 4.7387 4.7387 5.2735 5.2735 5.3566 5.3566 6.0869 6.0869 6.9258 6.9258 7.5069 7.5069 7.6000 7.6000 8.7460 8.7460 9.0803 9.0803 9.4297 9.4297 9.4882 9.4882 9.7235 9.7235 k = 0.5313 0.4819 0.2298 ( 3356 PWs) bands (ev): -6.4304 -6.4304 -4.9105 -4.9105 -4.8857 -4.8857 -2.6669 -2.6669 -1.8637 -1.8637 -1.3663 -1.3663 -0.8692 -0.8692 -0.4193 -0.4193 3.5051 3.5051 3.8391 3.8391 4.6919 4.6919 4.8059 4.8059 5.3035 5.3035 5.4987 5.4987 6.1069 6.1069 6.9340 6.9340 7.5651 7.5651 7.6692 7.6692 8.7717 8.7717 9.0606 9.0606 9.4152 9.4152 9.4721 9.4721 9.6970 9.6970 k = 0.5329 0.4834 0.2458 ( 3358 PWs) bands (ev): -6.4249 -6.4249 -4.9013 -4.9013 -4.8707 -4.8707 -2.6282 -2.6282 -1.9079 -1.9079 -1.3960 -1.3960 -0.9388 -0.9388 -0.4926 -0.4926 3.5596 3.5596 3.9552 3.9552 4.6792 4.6792 4.8678 4.8678 5.3324 5.3324 5.6338 5.6338 6.1349 6.1349 6.9422 6.9422 7.6253 7.6253 7.7362 7.7362 8.7896 8.7896 9.0420 9.0420 9.4037 9.4037 9.4613 9.4613 9.6727 9.6727 k = 0.5344 0.4848 0.2617 ( 3358 PWs) bands (ev): -6.4201 -6.4201 -4.8919 -4.8919 -4.8562 -4.8562 -2.5881 -2.5881 -1.9493 -1.9493 -1.4252 -1.4252 -1.0045 -1.0045 -0.5611 -0.5611 3.6110 3.6110 4.0673 4.0673 4.6662 4.6662 4.9246 4.9246 5.3603 5.3603 5.7545 5.7545 6.1760 6.1760 6.9502 6.9502 7.6867 7.6867 7.7996 7.7996 8.7939 8.7939 9.0299 9.0299 9.3954 9.3954 9.4559 9.4559 9.6489 9.6489 k = 0.5360 0.4862 0.2777 ( 3365 PWs) bands (ev): -6.4162 -6.4162 -4.8823 -4.8823 -4.8424 -4.8424 -2.5467 -2.5467 -1.9878 -1.9878 -1.4544 -1.4544 -1.0666 -1.0666 -0.6238 -0.6238 3.6590 3.6590 4.1738 4.1738 4.6528 4.6528 4.9769 4.9769 5.3868 5.3868 5.8515 5.8515 6.2379 6.2379 6.9579 6.9579 7.7487 7.7487 7.8582 7.8582 8.7802 8.7802 9.0285 9.0285 9.3901 9.3901 9.4560 9.4560 9.6247 9.6247 k = 0.5376 0.4876 0.2937 ( 3366 PWs) bands (ev): -6.4132 -6.4132 -4.8727 -4.8727 -4.8295 -4.8295 -2.5041 -2.5041 -2.0230 -2.0230 -1.4841 -1.4841 -1.1252 -1.1252 -0.6794 -0.6794 3.7033 3.7033 4.2730 4.2730 4.6391 4.6391 5.0259 5.0259 5.4115 5.4115 5.9181 5.9181 6.3246 6.3246 6.9653 6.9653 7.8101 7.8101 7.9107 7.9107 8.7494 8.7494 9.0362 9.0362 9.3873 9.3873 9.4606 9.4606 9.6003 9.6003 k = 0.5391 0.4890 0.3096 ( 3365 PWs) bands (ev): -6.4112 -6.4112 -4.8629 -4.8629 -4.8176 -4.8176 -2.4606 -2.4606 -2.0545 -2.0545 -1.5144 -1.5144 -1.1809 -1.1809 -0.7265 -0.7265 3.7438 3.7438 4.3628 4.3628 4.6254 4.6254 5.0727 5.0727 5.4339 5.4339 5.9571 5.9571 6.4305 6.4305 6.9723 6.9723 7.8694 7.8694 7.9560 7.9560 8.7064 8.7064 9.0471 9.0471 9.3862 9.3862 9.4667 9.4667 9.5775 9.5775 k = 0.5407 0.4905 0.3256 ( 3367 PWs) bands (ev): -6.4103 -6.4103 -4.8531 -4.8531 -4.8069 -4.8069 -2.4164 -2.4164 -2.0821 -2.0821 -1.5453 -1.5453 -1.2343 -1.2343 -0.7640 -0.7640 3.7802 3.7802 4.4412 4.4412 4.6117 4.6117 5.1186 5.1186 5.4536 5.4536 5.9759 5.9759 6.5448 6.5448 6.9788 6.9788 7.9249 7.9249 7.9934 7.9934 8.6556 8.6556 9.0554 9.0554 9.3856 9.3856 9.4636 9.4636 9.5590 9.5590 k = 0.5407 0.4905 0.3256 ( 3367 PWs) bands (ev): -6.4103 -6.4103 -4.8531 -4.8531 -4.8069 -4.8069 -2.4164 -2.4164 -2.0821 -2.0821 -1.5453 -1.5453 -1.2343 -1.2343 -0.7640 -0.7640 3.7802 3.7802 4.4412 4.4412 4.6117 4.6117 5.1186 5.1186 5.4536 5.4536 5.9759 5.9759 6.5448 6.5448 6.9788 6.9788 7.9249 7.9249 7.9934 7.9934 8.6556 8.6556 9.0554 9.0554 9.3856 9.3856 9.4636 9.4636 9.5590 9.5590 k = 0.5349 0.4852 0.3383 ( 3367 PWs) bands (ev): -6.4098 -6.4098 -4.8362 -4.8362 -4.8013 -4.8013 -2.3689 -2.3689 -2.1050 -2.1050 -1.5795 -1.5795 -1.2973 -1.2973 -0.8006 -0.8006 3.8194 3.8194 4.4958 4.4958 4.6182 4.6182 5.1932 5.1932 5.4595 5.4595 5.9816 5.9816 6.6657 6.6657 7.0104 7.0104 7.9897 7.9897 8.0325 8.0325 8.5913 8.5913 9.0441 9.0441 9.3580 9.3580 9.4339 9.4339 9.5292 9.5292 k = 0.5291 0.4799 0.3511 ( 3376 PWs) bands (ev): -6.4096 -6.4096 -4.8212 -4.8212 -4.7964 -4.7964 -2.3217 -2.3217 -2.1247 -2.1247 -1.6089 -1.6089 -1.3603 -1.3603 -0.8289 -0.8289 3.8530 3.8530 4.5409 4.5409 4.6241 4.6241 5.2651 5.2651 5.4650 5.4650 5.9820 5.9820 6.7792 6.7792 7.0385 7.0385 8.0469 8.0469 8.0682 8.0682 8.5295 8.5295 9.0139 9.0139 9.3334 9.3334 9.3960 9.3960 9.5044 9.5044 k = 0.5233 0.4746 0.3639 ( 3370 PWs) bands (ev): -6.4095 -6.4095 -4.8084 -4.8084 -4.7923 -4.7923 -2.2765 -2.2765 -2.1409 -2.1409 -1.6333 -1.6333 -1.4204 -1.4204 -0.8504 -0.8504 3.8807 3.8807 4.5769 4.5769 4.6293 4.6293 5.3318 5.3318 5.4701 5.4701 5.9778 5.9778 6.8811 6.8811 7.0633 7.0633 8.0947 8.0947 8.1016 8.1016 8.4718 8.4718 8.9708 8.9708 9.3119 9.3119 9.3599 9.3599 9.4858 9.4858 k = 0.5174 0.4694 0.3767 ( 3370 PWs) bands (ev): -6.4095 -6.4095 -4.7982 -4.7982 -4.7891 -4.7891 -2.2353 -2.2353 -2.1536 -2.1536 -1.6525 -1.6525 -1.4743 -1.4743 -0.8661 -0.8661 3.9023 3.9023 4.6041 4.6041 4.6337 4.6337 5.3902 5.3902 5.4746 5.4746 5.9702 5.9702 6.9662 6.9662 7.0851 7.0851 8.1290 8.1290 8.1363 8.1363 8.4200 8.4200 8.9236 8.9236 9.2935 9.2935 9.3313 9.3313 9.4728 9.4728 k = 0.5116 0.4641 0.3894 ( 3366 PWs) bands (ev): -6.4096 -6.4096 -4.7907 -4.7907 -4.7867 -4.7867 -2.2014 -2.2014 -2.1627 -2.1627 -1.6662 -1.6662 -1.5179 -1.5179 -0.8768 -0.8768 3.9178 3.9178 4.6228 4.6228 4.6373 4.6373 5.4359 5.4359 5.4789 5.4789 5.9613 5.9613 7.0276 7.0276 7.1057 7.1057 8.1558 8.1558 8.1649 8.1649 8.3762 8.3762 8.8814 8.8814 9.2787 9.2787 9.3120 9.3120 9.4635 9.4635 k = 0.5058 0.4588 0.4022 ( 3362 PWs) bands (ev): -6.4096 -6.4096 -4.7862 -4.7862 -4.7852 -4.7852 -2.1789 -2.1789 -2.1678 -2.1678 -1.6744 -1.6744 -1.5469 -1.5469 -0.8830 -0.8830 3.9272 3.9272 4.6328 4.6328 4.6406 4.6406 5.4629 5.4629 5.4845 5.4845 5.9541 5.9541 7.0603 7.0603 7.1248 7.1248 8.1756 8.1756 8.1836 8.1836 8.3443 8.3443 8.8523 8.8523 9.2690 9.2690 9.3012 9.3012 9.4565 9.4565 k = 0.5000 0.4535 0.4150 ( 3366 PWs) bands (ev): -6.4096 -6.4096 -4.7848 -4.7848 -4.7845 -4.7845 -2.1726 -2.1726 -2.1677 -2.1677 -1.6772 -1.6772 -1.5572 -1.5572 -0.8851 -0.8851 3.9303 3.9303 4.6353 4.6353 4.6425 4.6425 5.4697 5.4697 5.4891 5.4891 5.9512 5.9512 7.0695 7.0695 7.1334 7.1334 8.1830 8.1830 8.1909 8.1909 8.3318 8.3318 8.8420 8.8420 9.2656 9.2656 9.2977 9.2977 9.4535 9.4535 k = 0.5000-0.0489-0.0447 ( 3352 PWs) bands (ev): -6.8937 -6.8937 -5.5347 -5.5347 -4.3520 -4.3520 -2.0767 -2.0767 -1.3406 -1.3406 -0.8975 -0.8975 1.5685 1.5685 2.0238 2.0238 2.1895 2.1895 2.2914 2.2914 2.3457 2.3457 3.3026 3.3026 4.0220 4.0220 4.0775 4.0775 4.6691 4.6691 5.7219 5.7219 6.4539 6.4539 6.7570 6.7570 7.4347 7.4347 9.0964 9.0964 9.9975 9.9975 10.4816 10.4816 10.5424 10.5424 k = 0.5021-0.0369-0.0338 ( 3350 PWs) bands (ev): -6.8930 -6.8930 -5.5340 -5.5340 -4.3528 -4.3528 -2.0779 -2.0779 -1.3420 -1.3420 -0.8996 -0.8996 1.5650 1.5650 2.0219 2.0219 2.1890 2.1890 2.2924 2.2924 2.3513 2.3513 3.3000 3.3000 3.9597 3.9597 4.1520 4.1520 4.6703 4.6703 5.7228 5.7228 6.4531 6.4531 6.7570 6.7570 7.4377 7.4377 9.0956 9.0956 9.9979 9.9979 10.4819 10.4819 10.5453 10.5453 k = 0.5043-0.0250-0.0229 ( 3349 PWs) bands (ev): -6.8910 -6.8910 -5.5318 -5.5318 -4.3552 -4.3552 -2.0815 -2.0815 -1.3461 -1.3461 -0.9058 -0.9058 1.5539 1.5539 2.0175 2.0175 2.1884 2.1884 2.2949 2.2949 2.3676 2.3676 3.2916 3.2916 3.8921 3.8921 4.2571 4.2571 4.6739 4.6739 5.7255 5.7255 6.4506 6.4506 6.7572 6.7572 7.4465 7.4465 9.0931 9.0931 9.9992 9.9992 10.4815 10.4815 10.5554 10.5554 k = 0.5064-0.0130-0.0119 ( 3351 PWs) bands (ev): -6.8877 -6.8877 -5.5281 -5.5281 -4.3590 -4.3590 -2.0873 -2.0873 -1.3530 -1.3530 -0.9159 -0.9159 1.5334 1.5334 2.0131 2.0131 2.1892 2.1892 2.2968 2.2968 2.3933 2.3933 3.2767 3.2767 3.8431 3.8431 4.3697 4.3697 4.6798 4.6798 5.7301 5.7301 6.4467 6.4467 6.7575 6.7575 7.4610 7.4610 9.0891 9.0891 10.0015 10.0015 10.4779 10.4779 10.5747 10.5747 k = 0.5086-0.0011-0.0010 ( 3355 PWs) bands (ev): -6.8830 -6.8830 -5.5230 -5.5230 -4.3644 -4.3644 -2.0954 -2.0954 -1.3624 -1.3624 -0.9298 -0.9298 1.5018 1.5018 2.0114 2.0114 2.1927 2.1927 2.2966 2.2966 2.4268 2.4268 3.2559 3.2559 3.8158 3.8158 4.4867 4.4867 4.6883 4.6883 5.7364 5.7364 6.4418 6.4418 6.7581 6.7581 7.4807 7.4807 9.0837 9.0837 10.0048 10.0048 10.4702 10.4702 10.6040 10.6040 k = 0.5107 0.0108 0.0099 ( 3355 PWs) bands (ev): -6.8770 -6.8770 -5.5165 -5.5165 -4.3712 -4.3712 -2.1055 -2.1055 -1.3744 -1.3744 -0.9472 -0.9472 1.4580 1.4580 2.0124 2.0124 2.2000 2.2000 2.2938 2.2938 2.4668 2.4668 3.2325 3.2325 3.8095 3.8095 4.6057 4.6057 4.7001 4.7001 5.7445 5.7445 6.4363 6.4363 6.7589 6.7589 7.5053 7.5053 9.0769 9.0769 10.0091 10.0091 10.4585 10.4585 10.6423 10.6423 k = 0.5129 0.0228 0.0208 ( 3356 PWs) bands (ev): -6.8697 -6.8697 -5.5086 -5.5086 -4.3795 -4.3795 -2.1177 -2.1177 -1.3888 -1.3888 -0.9676 -0.9676 1.4021 1.4021 2.0128 2.0128 2.2116 2.2116 2.2908 2.2908 2.5124 2.5124 3.2115 3.2115 3.8211 3.8211 4.7018 4.7018 4.7386 4.7386 5.7543 5.7543 6.4307 6.4307 6.7602 6.7602 7.5343 7.5343 9.0691 9.0691 10.0144 10.0144 10.4433 10.4433 10.6886 10.6886 k = 0.5150 0.0347 0.0317 ( 3358 PWs) bands (ev): -6.8612 -6.8612 -5.4993 -5.4993 -4.3890 -4.3890 -2.1316 -2.1316 -1.4054 -1.4054 -0.9908 -0.9908 1.3354 1.3354 2.0045 2.0045 2.2278 2.2278 2.2938 2.2938 2.5631 2.5631 3.1978 3.1978 3.8465 3.8465 4.7235 4.7235 4.8546 4.8546 5.7658 5.7658 6.4255 6.4255 6.7619 6.7619 7.5672 7.5672 9.0603 9.0603 10.0205 10.0205 10.4250 10.4250 10.7419 10.7419 k = 0.5171 0.0466 0.0427 ( 3369 PWs) bands (ev): -6.8514 -6.8514 -5.4886 -5.4886 -4.3998 -4.3998 -2.1472 -2.1472 -1.4241 -1.4241 -1.0162 -1.0162 1.2596 1.2596 1.9786 1.9786 2.2488 2.2488 2.3106 2.3106 2.6181 2.6181 3.1947 3.1947 3.8824 3.8824 4.7417 4.7417 4.9758 4.9758 5.7790 5.7790 6.4214 6.4214 6.7643 6.7643 7.6034 7.6034 9.0509 9.0509 10.0269 10.0269 10.4040 10.4040 10.8010 10.8010 k = 0.5193 0.0586 0.0536 ( 3366 PWs) bands (ev): -6.8405 -6.8405 -5.4766 -5.4766 -4.4117 -4.4117 -2.1642 -2.1642 -1.4446 -1.4446 -1.0435 -1.0435 1.1762 1.1762 1.9313 1.9313 2.2748 2.2748 2.3446 2.3446 2.6770 2.6770 3.2034 3.2034 3.9261 3.9261 4.7617 4.7617 5.0961 5.0961 5.7938 5.7938 6.4189 6.4189 6.7675 6.7675 7.6426 7.6426 9.0411 9.0411 10.0331 10.0331 10.3808 10.3808 10.8649 10.8649 k = 0.5214 0.0705 0.0645 ( 3370 PWs) bands (ev): -6.8284 -6.8284 -5.4633 -5.4633 -4.4247 -4.4247 -2.1824 -2.1824 -1.4669 -1.4669 -1.0722 -1.0722 1.0869 1.0869 1.8650 1.8650 2.3056 2.3056 2.3941 2.3941 2.7395 2.7395 3.2235 3.2235 3.9758 3.9758 4.7839 4.7839 5.2144 5.2144 5.8101 5.8101 6.4187 6.4187 6.7718 6.7718 7.6843 7.6843 9.0313 9.0313 10.0383 10.0383 10.3560 10.3560 10.9317 10.9317 k = 0.5236 0.0824 0.0754 ( 3364 PWs) bands (ev): -6.8153 -6.8153 -5.4487 -5.4487 -4.4387 -4.4387 -2.2017 -2.2017 -1.4905 -1.4905 -1.1020 -1.1020 0.9929 0.9929 1.7843 1.7843 2.3412 2.3412 2.4559 2.4559 2.8050 2.8050 3.2539 3.2539 4.0301 4.0301 4.8084 4.8084 5.3294 5.3294 5.8279 5.8279 6.4216 6.4216 6.7772 6.7772 7.7280 7.7280 9.0216 9.0216 10.0414 10.0414 10.3301 10.3301 10.9205 10.9205 k = 0.5257 0.0944 0.0863 ( 3364 PWs) bands (ev): -6.8011 -6.8011 -5.4330 -5.4330 -4.4535 -4.4535 -2.2217 -2.2217 -1.5155 -1.5155 -1.1325 -1.1325 0.8954 0.8954 1.6932 1.6932 2.3811 2.3811 2.5272 2.5272 2.8733 2.8733 3.2929 3.2929 4.0883 4.0883 4.8351 4.8351 5.4402 5.4402 5.8471 5.8471 6.4284 6.4284 6.7841 6.7841 7.7735 7.7735 9.0125 9.0125 10.0411 10.0411 10.3043 10.3043 10.8875 10.8875 k = 0.5278 0.1063 0.0973 ( 3361 PWs) bands (ev): -6.7859 -6.7859 -5.4161 -5.4161 -4.4690 -4.4690 -2.2423 -2.2423 -1.5415 -1.5415 -1.1632 -1.1632 0.7952 0.7952 1.5946 1.5946 2.4252 2.4252 2.6061 2.6061 2.9438 2.9438 3.3391 3.3391 4.1498 4.1498 4.8641 4.8641 5.5455 5.5455 5.8676 5.8676 6.4401 6.4401 6.7927 6.7927 7.8203 7.8203 9.0043 9.0043 10.0360 10.0360 10.2795 10.2795 10.8520 10.8520 k = 0.5300 0.1182 0.1082 ( 3366 PWs) bands (ev): -6.7698 -6.7698 -5.3981 -5.3981 -4.4852 -4.4852 -2.2633 -2.2633 -1.5684 -1.5684 -1.1939 -1.1939 0.6931 0.6931 1.4908 1.4908 2.4732 2.4732 2.6914 2.6914 3.0163 3.0163 3.3911 3.3911 4.2142 4.2142 4.8952 4.8952 5.6438 5.6438 5.8894 5.8894 6.4579 6.4579 6.8033 6.8033 7.8683 7.8683 8.9973 8.9973 10.0247 10.0247 10.2567 10.2567 10.8140 10.8140 k = 0.5321 0.1302 0.1191 ( 3374 PWs) bands (ev): -6.7530 -6.7530 -5.3790 -5.3790 -4.5018 -4.5018 -2.2844 -2.2844 -1.5959 -1.5959 -1.2243 -1.2243 0.5898 0.5898 1.3832 1.3832 2.5249 2.5249 2.7819 2.7819 3.0905 3.0905 3.4475 3.4475 4.2814 4.2814 4.9285 4.9285 5.7336 5.7336 5.9124 5.9124 6.4833 6.4833 6.8161 6.8161 7.9169 7.9169 8.9918 8.9918 10.0067 10.0067 10.2362 10.2362 10.7736 10.7736 k = 0.5343 0.1421 0.1300 ( 3370 PWs) bands (ev): -6.7354 -6.7354 -5.3590 -5.3590 -4.5189 -4.5189 -2.3054 -2.3054 -1.6239 -1.6239 -1.2540 -1.2540 0.4858 0.4858 1.2731 1.2731 2.5798 2.5798 2.8769 2.8769 3.1659 3.1659 3.5074 3.5074 4.3512 4.3512 4.9638 4.9638 5.8134 5.8134 5.9367 5.9367 6.5173 6.5173 6.8314 6.8314 7.9661 7.9661 8.9881 8.9881 9.9820 9.9820 10.2178 10.2178 10.7307 10.7307 k = 0.5364 0.1540 0.1409 ( 3366 PWs) bands (ev): -6.7171 -6.7171 -5.3381 -5.3381 -4.5362 -4.5362 -2.3262 -2.3262 -1.6522 -1.6522 -1.2828 -1.2828 0.3818 0.3818 1.1614 1.1614 2.6376 2.6376 2.9758 2.9758 3.2422 3.2422 3.5698 3.5698 4.4236 4.4236 5.0010 5.0010 5.8821 5.8821 5.9623 5.9623 6.5611 6.5611 6.8496 6.8496 8.0155 8.0155 8.9866 8.9866 9.9516 9.9516 10.2001 10.2001 10.6854 10.6854 k = 0.5386 0.1660 0.1519 ( 3365 PWs) bands (ev): -6.6983 -6.6983 -5.3163 -5.3163 -4.5538 -4.5538 -2.3465 -2.3465 -1.6806 -1.6806 -1.3105 -1.3105 0.2782 0.2782 1.0487 1.0487 2.6980 2.6980 3.0779 3.0779 3.3190 3.3190 3.6337 3.6337 4.4988 4.4988 5.0398 5.0398 5.9392 5.9392 5.9894 5.9894 6.6146 6.6146 6.8709 6.8709 8.0647 8.0647 8.9874 8.9874 9.9169 9.9169 10.1821 10.1821 10.6376 10.6376 k = 0.5407 0.1779 0.1628 ( 3359 PWs) bands (ev): -6.6791 -6.6791 -5.2938 -5.2938 -4.5714 -4.5714 -2.3661 -2.3661 -1.7089 -1.7089 -1.3368 -1.3368 0.1753 0.1753 0.9357 0.9357 2.7606 2.7606 3.1829 3.1829 3.3962 3.3962 3.6984 3.6984 4.5767 4.5767 5.0801 5.0801 5.9852 5.9852 6.0183 6.0183 6.6771 6.6771 6.8956 6.8956 8.1137 8.1137 8.9908 8.9908 9.8794 9.8794 10.1624 10.1624 10.5872 10.5872 k = 0.5428 0.1898 0.1737 ( 3365 PWs) bands (ev): -6.6595 -6.6595 -5.2706 -5.2706 -4.5889 -4.5889 -2.3849 -2.3849 -1.7370 -1.7370 -1.3615 -1.3615 0.0736 0.0736 0.8227 0.8227 2.8248 2.8248 3.2902 3.2902 3.4734 3.4734 3.7632 3.7632 4.6573 4.6573 5.1215 5.1215 6.0219 6.0219 6.0487 6.0487 6.7471 6.7471 6.9238 6.9238 8.1621 8.1621 8.9970 8.9970 9.8402 9.8402 10.1405 10.1405 10.5341 10.5341 k = 0.5450 0.2018 0.1846 ( 3367 PWs) bands (ev): -6.6397 -6.6397 -5.2468 -5.2468 -4.6064 -4.6064 -2.4027 -2.4027 -1.7647 -1.7647 -1.3844 -1.3844 -0.0266 -0.0266 0.7102 0.7102 2.8904 2.8904 3.3992 3.3992 3.5503 3.5503 3.8275 3.8275 4.7407 4.7407 5.1635 5.1635 6.0521 6.0521 6.0799 6.0799 6.8226 6.8226 6.9560 6.9560 8.2097 8.2097 9.0061 9.0061 9.8003 9.8003 10.1160 10.1160 10.4782 10.4782 k = 0.5471 0.2137 0.1955 ( 3367 PWs) bands (ev): -6.6199 -6.6199 -5.2226 -5.2226 -4.6236 -4.6236 -2.4193 -2.4193 -1.7919 -1.7919 -1.4055 -1.4055 -0.1249 -0.1249 0.5985 0.5985 2.9568 2.9568 3.5096 3.5096 3.6268 3.6268 3.8907 3.8907 4.8269 4.8269 5.2057 5.2057 6.0779 6.0779 6.1119 6.1119 6.9017 6.9017 6.9922 6.9922 8.2563 8.2563 9.0181 9.0181 9.7604 9.7604 10.0888 10.0888 10.4197 10.4197 k = 0.5493 0.2257 0.2065 ( 3368 PWs) bands (ev): -6.6001 -6.6001 -5.1979 -5.1979 -4.6404 -4.6404 -2.4346 -2.4346 -1.8185 -1.8185 -1.4244 -1.4244 -0.2212 -0.2212 0.4879 0.4879 3.0235 3.0235 3.6207 3.6207 3.7025 3.7025 3.9524 3.9524 4.9156 4.9156 5.2475 5.2475 6.1001 6.1001 6.1457 6.1457 6.9829 6.9829 7.0328 7.0328 8.3019 8.3019 9.0327 9.0327 9.7213 9.7213 10.0591 10.0591 10.3584 10.3584 k = 0.5514 0.2376 0.2174 ( 3364 PWs) bands (ev): -6.5805 -6.5805 -5.1730 -5.1730 -4.6569 -4.6569 -2.4483 -2.4483 -1.8443 -1.8443 -1.4412 -1.4412 -0.3150 -0.3150 0.3787 0.3787 3.0901 3.0901 3.7317 3.7317 3.7776 3.7776 4.0124 4.0124 5.0067 5.0067 5.2881 5.2881 6.1195 6.1195 6.1823 6.1823 7.0629 7.0629 7.0798 7.0798 8.3462 8.3462 9.0496 9.0496 9.6834 9.6834 10.0274 10.0274 10.2946 10.2946 k = 0.5536 0.2495 0.2283 ( 3363 PWs) bands (ev): -6.5613 -6.5613 -5.1478 -5.1478 -4.6729 -4.6729 -2.4605 -2.4605 -1.8693 -1.8693 -1.4558 -1.4558 -0.4061 -0.4061 0.2712 0.2712 3.1561 3.1561 3.8402 3.8402 3.8535 3.8535 4.0706 4.0706 5.0997 5.0997 5.3268 5.3268 6.1369 6.1369 6.2220 6.2220 7.1225 7.1225 7.1513 7.1513 8.3894 8.3894 9.0683 9.0683 9.6473 9.6473 9.9941 9.9941 10.2286 10.2286 k = 0.5557 0.2615 0.2392 ( 3361 PWs) bands (ev): -6.5425 -6.5425 -5.1226 -5.1226 -4.6882 -4.6882 -2.4709 -2.4709 -1.8933 -1.8933 -1.4681 -1.4681 -0.4944 -0.4944 0.1657 0.1657 3.2210 3.2210 3.9223 3.9223 3.9524 3.9524 4.1278 4.1278 5.1942 5.1942 5.3629 5.3629 6.1532 6.1532 6.2654 6.2654 7.1758 7.1758 7.2327 7.2327 8.4313 8.4313 9.0880 9.0880 9.6132 9.6132 9.9596 9.9596 10.1607 10.1607 k = 0.5578 0.2734 0.2502 ( 3355 PWs) bands (ev): -6.5244 -6.5244 -5.0974 -5.0974 -4.7030 -4.7030 -2.4794 -2.4794 -1.9163 -1.9163 -1.4781 -1.4781 -0.5794 -0.5794 0.0625 0.0625 3.2842 3.2842 3.9941 3.9941 4.0553 4.0553 4.1860 4.1860 5.2893 5.2893 5.3957 5.3957 6.1691 6.1691 6.3127 6.3127 7.2322 7.2322 7.3138 7.3138 8.4719 8.4719 9.1076 9.1076 9.5815 9.5815 9.9246 9.9246 10.0915 10.0915 k = 0.5600 0.2853 0.2611 ( 3354 PWs) bands (ev): -6.5071 -6.5071 -5.0723 -5.0723 -4.7170 -4.7170 -2.4858 -2.4858 -1.9382 -1.9382 -1.4860 -1.4860 -0.6610 -0.6610 -0.0382 -0.0382 3.3455 3.3455 4.0640 4.0640 4.1465 4.1465 4.2515 4.2515 5.3834 5.3834 5.4256 5.4256 6.1853 6.1853 6.3641 6.3641 7.2920 7.2920 7.3935 7.3935 8.5112 8.5112 9.1257 9.1257 9.5527 9.5527 9.8891 9.8891 10.0216 10.0216 k = 0.5621 0.2973 0.2720 ( 3352 PWs) bands (ev): -6.4907 -6.4907 -5.0474 -5.0474 -4.7303 -4.7303 -2.4901 -2.4901 -1.9589 -1.9589 -1.4917 -1.4917 -0.7390 -0.7390 -0.1358 -0.1358 3.4043 3.4043 4.1322 4.1322 4.2166 4.2166 4.3328 4.3328 5.4449 5.4449 5.4824 5.4824 6.2026 6.2026 6.4195 6.4195 7.3549 7.3549 7.4715 7.4715 8.5490 8.5490 9.1408 9.1408 9.5272 9.5272 9.8533 9.8533 9.9515 9.9515 k = 0.5643 0.3092 0.2829 ( 3356 PWs) bands (ev): -6.4755 -6.4755 -5.0229 -5.0229 -4.7427 -4.7427 -2.4922 -2.4922 -1.9783 -1.9783 -1.4956 -1.4956 -0.8130 -0.8130 -0.2301 -0.2301 3.4603 3.4603 4.1985 4.1985 4.2679 4.2679 4.4268 4.4268 5.4656 5.4656 5.5726 5.5726 6.2218 6.2218 6.4787 6.4787 7.4203 7.4203 7.5473 7.5473 8.5850 8.5850 9.1509 9.1509 9.5057 9.5057 9.8167 9.8167 9.8821 9.8821 k = 0.5664 0.3211 0.2938 ( 3364 PWs) bands (ev): -6.4616 -6.4616 -4.9989 -4.9989 -4.7542 -4.7542 -2.4918 -2.4918 -1.9964 -1.9964 -1.4981 -1.4981 -0.8828 -0.8828 -0.3205 -0.3205 3.5131 3.5131 4.2627 4.2627 4.3085 4.3085 4.5246 4.5246 5.4799 5.4799 5.6598 5.6598 6.2439 6.2439 6.5412 6.5412 7.4877 7.4877 7.6205 7.6205 8.6186 8.6186 9.1545 9.1545 9.4892 9.4892 9.7781 9.7781 9.8144 9.8144 k = 0.5686 0.3331 0.3048 ( 3363 PWs) bands (ev): -6.4490 -6.4490 -4.9755 -4.9755 -4.7648 -4.7648 -2.4890 -2.4890 -2.0131 -2.0131 -1.4997 -1.4997 -0.9481 -0.9481 -0.4064 -0.4064 3.5625 3.5625 4.3242 4.3242 4.3425 4.3425 4.6218 4.6218 5.4890 5.4890 5.7406 5.7406 6.2702 6.2702 6.6063 6.6063 7.5563 7.5563 7.6905 7.6905 8.6489 8.6489 9.1503 9.1503 9.4783 9.4783 9.7341 9.7341 9.7521 9.7521 k = 0.5707 0.3450 0.3157 ( 3362 PWs) bands (ev): -6.4380 -6.4380 -4.9527 -4.9527 -4.7744 -4.7744 -2.4837 -2.4837 -2.0284 -2.0284 -1.5012 -1.5012 -1.0086 -1.0086 -0.4869 -0.4869 3.6084 3.6084 4.3697 4.3697 4.3842 4.3842 4.7164 4.7164 5.4931 5.4931 5.8123 5.8123 6.3020 6.3020 6.6728 6.6728 7.6252 7.6252 7.7567 7.7567 8.6746 8.6746 9.1388 9.1388 9.4732 9.4732 9.6765 9.6765 9.7043 9.7043 k = 0.5728 0.3569 0.3266 ( 3371 PWs) bands (ev): -6.4287 -6.4287 -4.9308 -4.9308 -4.7830 -4.7830 -2.4757 -2.4757 -2.0422 -2.0422 -1.5035 -1.5035 -1.0639 -1.0639 -0.5611 -0.5611 3.6504 3.6504 4.3934 4.3934 4.4392 4.4392 4.8071 4.8071 5.4925 5.4925 5.8724 5.8724 6.3406 6.3406 6.7398 6.7398 7.6930 7.6930 7.8182 7.8182 8.6936 8.6936 9.1215 9.1215 9.4728 9.4728 9.6152 9.6152 9.6637 9.6637 k = 0.5750 0.3689 0.3375 ( 3372 PWs) bands (ev): -6.4212 -6.4212 -4.9098 -4.9098 -4.7906 -4.7906 -2.4650 -2.4650 -2.0545 -2.0545 -1.5079 -1.5079 -1.1138 -1.1138 -0.6276 -0.6276 3.6887 3.6887 4.4121 4.4121 4.4905 4.4905 4.8933 4.8933 5.4877 5.4877 5.9189 5.9189 6.3859 6.3859 6.8055 6.8055 7.7586 7.7586 7.8740 7.8740 8.7036 8.7036 9.1016 9.1016 9.4746 9.4746 9.5558 9.5558 9.6288 9.6288 k = 0.5771 0.3808 0.3484 ( 3370 PWs) bands (ev): -6.4156 -6.4156 -4.8898 -4.8898 -4.7971 -4.7971 -2.4515 -2.4515 -2.0653 -2.0653 -1.5157 -1.5157 -1.1585 -1.1585 -0.6848 -0.6848 3.7231 3.7231 4.4261 4.4261 4.5370 4.5370 4.9743 4.9743 5.4791 5.4791 5.9513 5.9513 6.4368 6.4368 6.8685 6.8685 7.8203 7.8203 7.9228 7.9228 8.7018 8.7018 9.0824 9.0824 9.4709 9.4709 9.5029 9.5029 9.6035 9.6035 k = 0.5793 0.3927 0.3594 ( 3367 PWs) bands (ev): -6.4119 -6.4119 -4.8710 -4.8710 -4.8024 -4.8024 -2.4353 -2.4353 -2.0745 -2.0745 -1.5280 -1.5280 -1.1983 -1.1983 -0.7309 -0.7309 3.7536 3.7536 4.4358 4.4358 4.5778 4.5778 5.0495 5.0495 5.4676 5.4676 5.9700 5.9700 6.4907 6.4907 6.9269 6.9269 7.8763 7.8763 7.9631 7.9631 8.6861 8.6861 9.0665 9.0665 9.4347 9.4347 9.4791 9.4791 9.5879 9.5879 k = 0.5814 0.4047 0.3703 ( 3367 PWs) bands (ev): -6.4103 -6.4103 -4.8533 -4.8533 -4.8067 -4.8067 -2.4164 -2.4164 -2.0822 -2.0822 -1.5453 -1.5453 -1.2343 -1.2343 -0.7640 -0.7640 3.7802 3.7802 4.4411 4.4411 4.6118 4.6118 5.1186 5.1186 5.4537 5.4537 5.9759 5.9759 6.5448 6.5448 6.9789 6.9789 7.9249 7.9249 7.9934 7.9934 8.6556 8.6556 9.0554 9.0554 9.3856 9.3856 9.4636 9.4636 9.5590 9.5590 Writing output data file GeP3.save init_run : 0.20s CPU 0.29s WALL ( 1 calls) electrons : 123.29s CPU 125.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 123.29s CPU 125.17s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.07s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 250 calls) cegterg : 112.11s CPU 113.66s WALL ( 399 calls) Called by sum_band: Called by *egterg: h_psi : 62.45s CPU 63.37s WALL ( 6917 calls) s_psi : 6.12s CPU 6.19s WALL ( 6917 calls) g_psi : 0.19s CPU 0.15s WALL ( 6268 calls) cdiaghg : 40.87s CPU 41.61s WALL ( 6518 calls) cegterg:over : 3.66s CPU 3.72s WALL ( 6268 calls) cegterg:upda : 3.30s CPU 3.27s WALL ( 6268 calls) cegterg:last : 1.69s CPU 1.67s WALL ( 1086 calls) cdiaghg:chol : 2.30s CPU 2.34s WALL ( 6518 calls) cdiaghg:inve : 1.52s CPU 1.51s WALL ( 6518 calls) cdiaghg:para : 2.30s CPU 2.43s WALL ( 13036 calls) Called by h_psi: h_psi:vloc : 49.12s CPU 49.93s WALL ( 6917 calls) h_psi:vnl : 13.18s CPU 13.30s WALL ( 6917 calls) add_vuspsi : 7.53s CPU 7.50s WALL ( 6917 calls) General routines calbec : 5.61s CPU 5.78s WALL ( 6917 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 46.15s CPU 46.99s WALL ( 612172 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.13s WALL ( 500 calls) Parallel routines fft_scatter : 16.34s CPU 16.95s WALL ( 612195 calls) PWSCF : 2m12.72s CPU 2m22.87s WALL This run was terminated on: 18:55:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=