Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:25: 1 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: ./SrC2.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 50 25 7 1070 376 63 Max 51 26 8 1073 388 65 Sum 1835 921 283 38581 13715 2311 bravais-lattice index = 14 lattice parameter (alat) = 8.4317 a.u. unit-cell volume = 386.4474 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.431741 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.574867 celldm(5)= -0.574867 celldm(6)= 0.149733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.149733 0.988726 0.000000 ) a(3) = ( -0.574867 -0.494363 0.652022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.151441 0.766845 ) b(2) = ( 0.000000 1.011402 0.766845 ) b(3) = ( 0.000000 0.000000 1.533690 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 392 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.0142008), wk = 0.0025510 k( 3) = ( 0.0000000 0.0000000 0.0284017), wk = 0.0025510 k( 4) = ( 0.0000000 0.0000000 0.0426025), wk = 0.0025510 k( 5) = ( 0.0000000 0.0000000 0.0568033), wk = 0.0025510 k( 6) = ( 0.0000000 0.0000000 0.0710042), wk = 0.0025510 k( 7) = ( 0.0000000 0.0000000 0.0852050), wk = 0.0025510 k( 8) = ( 0.0000000 0.0000000 0.0994058), wk = 0.0025510 k( 9) = ( 0.0000000 0.0000000 0.1136066), wk = 0.0025510 k( 10) = ( 0.0000000 0.0000000 0.1278075), wk = 0.0025510 k( 11) = ( 0.0000000 0.0000000 0.1420083), wk = 0.0025510 k( 12) = ( 0.0000000 0.0000000 0.1562091), wk = 0.0025510 k( 13) = ( 0.0000000 0.0000000 0.1704099), wk = 0.0025510 k( 14) = ( 0.0000000 0.0000000 0.1846108), wk = 0.0025510 k( 15) = ( 0.0000000 0.0000000 0.1988116), wk = 0.0025510 k( 16) = ( 0.0000000 0.0000000 0.2130124), wk = 0.0025510 k( 17) = ( 0.0000000 0.0000000 0.2272133), wk = 0.0025510 k( 18) = ( 0.0000000 0.0000000 0.2414141), wk = 0.0025510 k( 19) = ( 0.0000000 0.0000000 0.2556149), wk = 0.0025510 k( 20) = ( 0.0000000 0.0000000 0.2698158), wk = 0.0025510 k( 21) = ( 0.0000000 0.0000000 0.2840166), wk = 0.0025510 k( 22) = ( 0.0000000 0.0000000 0.2982174), wk = 0.0025510 k( 23) = ( 0.0000000 0.0000000 0.3124182), wk = 0.0025510 k( 24) = ( 0.0000000 0.0000000 0.3266191), wk = 0.0025510 k( 25) = ( 0.0000000 0.0000000 0.3408199), wk = 0.0025510 k( 26) = ( 0.0000000 0.0000000 0.3550207), wk = 0.0025510 k( 27) = ( 0.0000000 0.0000000 0.3692216), wk = 0.0025510 k( 28) = ( 0.0000000 0.0000000 0.3834224), wk = 0.0025510 k( 29) = ( 0.0000000 0.0000000 0.3976232), wk = 0.0025510 k( 30) = ( 0.0000000 0.0000000 0.4118240), wk = 0.0025510 k( 31) = ( 0.0000000 0.0000000 0.4260249), wk = 0.0025510 k( 32) = ( 0.0000000 0.0000000 0.4402257), wk = 0.0025510 k( 33) = ( 0.0000000 0.0000000 0.4544265), wk = 0.0025510 k( 34) = ( 0.0000000 0.0000000 0.4686274), wk = 0.0025510 k( 35) = ( 0.0000000 0.0000000 0.4828282), wk = 0.0025510 k( 36) = ( 0.0000000 0.0000000 0.4970290), wk = 0.0025510 k( 37) = ( 0.0000000 0.0000000 0.5112298), wk = 0.0025510 k( 38) = ( 0.0000000 0.0000000 0.5254307), wk = 0.0025510 k( 39) = ( 0.0000000 0.0000000 0.5396315), wk = 0.0025510 k( 40) = ( 0.0000000 0.0000000 0.5538323), wk = 0.0025510 k( 41) = ( 0.0000000 0.0000000 0.5680332), wk = 0.0025510 k( 42) = ( 0.0000000 0.0000000 0.5822340), wk = 0.0025510 k( 43) = ( 0.0000000 0.0000000 0.5964348), wk = 0.0025510 k( 44) = ( 0.0000000 0.0000000 0.6106356), wk = 0.0025510 k( 45) = ( 0.0000000 0.0000000 0.6248365), wk = 0.0025510 k( 46) = ( 0.0000000 0.0000000 0.6390373), wk = 0.0025510 k( 47) = ( 0.0000000 0.0000000 0.6532381), wk = 0.0025510 k( 48) = ( 0.0000000 0.0000000 0.6674390), wk = 0.0025510 k( 49) = ( 0.0000000 0.0000000 0.6816398), wk = 0.0025510 k( 50) = ( 0.0000000 0.0000000 0.6958406), wk = 0.0025510 k( 51) = ( 0.0000000 0.0000000 0.7100414), wk = 0.0025510 k( 52) = ( 0.0000000 0.0000000 0.7242423), wk = 0.0025510 k( 53) = ( 0.0000000 0.0000000 0.7384431), wk = 0.0025510 k( 54) = ( 0.0000000 0.0000000 0.7526439), wk = 0.0025510 k( 55) = ( 0.0000000 0.0000000 0.7668448), wk = 0.0025510 k( 56) = ( 0.0000000 0.0000000 0.7668448), wk = 0.0025510 k( 57) = ( -0.0092442 0.0107495 0.7668448), wk = 0.0025510 k( 58) = ( -0.0184883 0.0214990 0.7668448), wk = 0.0025510 k( 59) = ( -0.0277325 0.0322486 0.7668448), wk = 0.0025510 k( 60) = ( -0.0369767 0.0429981 0.7668448), wk = 0.0025510 k( 61) = ( -0.0462209 0.0537476 0.7668448), wk = 0.0025510 k( 62) = ( -0.0554650 0.0644971 0.7668448), wk = 0.0025510 k( 63) = ( -0.0647092 0.0752466 0.7668448), wk = 0.0025510 k( 64) = ( -0.0739534 0.0859961 0.7668448), wk = 0.0025510 k( 65) = ( -0.0831975 0.0967457 0.7668448), wk = 0.0025510 k( 66) = ( -0.0924417 0.1074952 0.7668448), wk = 0.0025510 k( 67) = ( -0.1016859 0.1182447 0.7668448), wk = 0.0025510 k( 68) = ( -0.1109300 0.1289942 0.7668448), wk = 0.0025510 k( 69) = ( -0.1201742 0.1397437 0.7668448), wk = 0.0025510 k( 70) = ( -0.1294184 0.1504932 0.7668448), wk = 0.0025510 k( 71) = ( -0.1386625 0.1612428 0.7668448), wk = 0.0025510 k( 72) = ( -0.1479067 0.1719923 0.7668448), wk = 0.0025510 k( 73) = ( -0.1571509 0.1827418 0.7668448), wk = 0.0025510 k( 74) = ( -0.1663951 0.1934913 0.7668448), wk = 0.0025510 k( 75) = ( -0.1756392 0.2042408 0.7668448), wk = 0.0025510 k( 76) = ( -0.1848834 0.2149903 0.7668448), wk = 0.0025510 k( 77) = ( -0.1848834 0.2149903 0.7668448), wk = 0.0025510 k( 78) = ( -0.1911857 0.2223190 0.7571789), wk = 0.0025510 k( 79) = ( -0.1974881 0.2296476 0.7475131), wk = 0.0025510 k( 80) = ( -0.2037904 0.2369762 0.7378473), wk = 0.0025510 k( 81) = ( -0.2100927 0.2443048 0.7281815), wk = 0.0025510 k( 82) = ( -0.2163951 0.2516335 0.7185157), wk = 0.0025510 k( 83) = ( -0.2226974 0.2589621 0.7088498), wk = 0.0025510 k( 84) = ( -0.2289997 0.2662907 0.6991840), wk = 0.0025510 k( 85) = ( -0.2353021 0.2736193 0.6895182), wk = 0.0025510 k( 86) = ( -0.2416044 0.2809479 0.6798524), wk = 0.0025510 k( 87) = ( -0.2479067 0.2882766 0.6701866), wk = 0.0025510 k( 88) = ( -0.2542091 0.2956052 0.6605207), wk = 0.0025510 k( 89) = ( -0.2605114 0.3029338 0.6508549), wk = 0.0025510 k( 90) = ( -0.2668137 0.3102624 0.6411891), wk = 0.0025510 k( 91) = ( -0.2731160 0.3175911 0.6315233), wk = 0.0025510 k( 92) = ( -0.2794184 0.3249197 0.6218575), wk = 0.0025510 k( 93) = ( -0.2857207 0.3322483 0.6121916), wk = 0.0025510 k( 94) = ( -0.2920231 0.3395769 0.6025258), wk = 0.0025510 k( 95) = ( -0.2983254 0.3469055 0.5928600), wk = 0.0025510 k( 96) = ( -0.3046277 0.3542342 0.5831942), wk = 0.0025510 k( 97) = ( -0.3109300 0.3615628 0.5735284), wk = 0.0025510 k( 98) = ( -0.3172324 0.3688914 0.5638625), wk = 0.0025510 k( 99) = ( -0.3235347 0.3762200 0.5541967), wk = 0.0025510 k( 100) = ( -0.3298370 0.3835487 0.5445309), wk = 0.0025510 k( 101) = ( -0.3361394 0.3908773 0.5348651), wk = 0.0025510 k( 102) = ( -0.3424417 0.3982059 0.5251992), wk = 0.0025510 k( 103) = ( -0.3424417 0.3982059 0.5251992), wk = 0.0025510 k( 104) = ( -0.3359805 0.3906926 0.5152898), wk = 0.0025510 k( 105) = ( -0.3295194 0.3831793 0.5053804), wk = 0.0025510 k( 106) = ( -0.3230582 0.3756659 0.4954710), wk = 0.0025510 k( 107) = ( -0.3165970 0.3681526 0.4855616), wk = 0.0025510 k( 108) = ( -0.3101359 0.3606393 0.4756522), wk = 0.0025510 k( 109) = ( -0.3036747 0.3531260 0.4657427), wk = 0.0025510 k( 110) = ( -0.2972135 0.3456127 0.4558333), wk = 0.0025510 k( 111) = ( -0.2907524 0.3380993 0.4459239), wk = 0.0025510 k( 112) = ( -0.2842912 0.3305860 0.4360145), wk = 0.0025510 k( 113) = ( -0.2778301 0.3230727 0.4261051), wk = 0.0025510 k( 114) = ( -0.2713689 0.3155594 0.4161956), wk = 0.0025510 k( 115) = ( -0.2649077 0.3080461 0.4062862), wk = 0.0025510 k( 116) = ( -0.2584466 0.3005328 0.3963768), wk = 0.0025510 k( 117) = ( -0.2519854 0.2930194 0.3864674), wk = 0.0025510 k( 118) = ( -0.2455242 0.2855061 0.3765580), wk = 0.0025510 k( 119) = ( -0.2390631 0.2779928 0.3666485), wk = 0.0025510 k( 120) = ( -0.2326019 0.2704795 0.3567391), wk = 0.0025510 k( 121) = ( -0.2261408 0.2629662 0.3468297), wk = 0.0025510 k( 122) = ( -0.2196796 0.2554528 0.3369203), wk = 0.0025510 k( 123) = ( -0.2132184 0.2479395 0.3270109), wk = 0.0025510 k( 124) = ( -0.2067573 0.2404262 0.3171014), wk = 0.0025510 k( 125) = ( -0.2002961 0.2329129 0.3071920), wk = 0.0025510 k( 126) = ( -0.1938349 0.2253996 0.2972826), wk = 0.0025510 k( 127) = ( -0.1873738 0.2178862 0.2873732), wk = 0.0025510 k( 128) = ( -0.1809126 0.2103729 0.2774638), wk = 0.0025510 k( 129) = ( -0.1744514 0.2028596 0.2675543), wk = 0.0025510 k( 130) = ( -0.1679903 0.1953463 0.2576449), wk = 0.0025510 k( 131) = ( -0.1615291 0.1878330 0.2477355), wk = 0.0025510 k( 132) = ( -0.1550679 0.1803197 0.2378261), wk = 0.0025510 k( 133) = ( -0.1486068 0.1728063 0.2279167), wk = 0.0025510 k( 134) = ( -0.1421456 0.1652930 0.2180072), wk = 0.0025510 k( 135) = ( -0.1356845 0.1577797 0.2080978), wk = 0.0025510 k( 136) = ( -0.1292233 0.1502664 0.1981884), wk = 0.0025510 k( 137) = ( -0.1227621 0.1427531 0.1882790), wk = 0.0025510 k( 138) = ( -0.1163010 0.1352397 0.1783696), wk = 0.0025510 k( 139) = ( -0.1098398 0.1277264 0.1684601), wk = 0.0025510 k( 140) = ( -0.1033786 0.1202131 0.1585507), wk = 0.0025510 k( 141) = ( -0.0969175 0.1126998 0.1486413), wk = 0.0025510 k( 142) = ( -0.0904563 0.1051865 0.1387319), wk = 0.0025510 k( 143) = ( -0.0839951 0.0976731 0.1288225), wk = 0.0025510 k( 144) = ( -0.0775340 0.0901598 0.1189130), wk = 0.0025510 k( 145) = ( -0.0710728 0.0826465 0.1090036), wk = 0.0025510 k( 146) = ( -0.0646116 0.0751332 0.0990942), wk = 0.0025510 k( 147) = ( -0.0581505 0.0676199 0.0891848), wk = 0.0025510 k( 148) = ( -0.0516893 0.0601065 0.0792754), wk = 0.0025510 k( 149) = ( -0.0452282 0.0525932 0.0693659), wk = 0.0025510 k( 150) = ( -0.0387670 0.0450799 0.0594565), wk = 0.0025510 k( 151) = ( -0.0323058 0.0375666 0.0495471), wk = 0.0025510 k( 152) = ( -0.0258447 0.0300533 0.0396377), wk = 0.0025510 k( 153) = ( -0.0193835 0.0225400 0.0297283), wk = 0.0025510 k( 154) = ( -0.0129223 0.0150266 0.0198188), wk = 0.0025510 k( 155) = ( -0.0064612 0.0075133 0.0099094), wk = 0.0025510 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 158) = ( 0.0106383 0.0091485 0.0000000), wk = 0.0025510 k( 159) = ( 0.0212766 0.0182971 0.0000000), wk = 0.0025510 k( 160) = ( 0.0319149 0.0274456 0.0000000), wk = 0.0025510 k( 161) = ( 0.0425532 0.0365941 -0.0000000), wk = 0.0025510 k( 162) = ( 0.0531915 0.0457426 0.0000000), wk = 0.0025510 k( 163) = ( 0.0638298 0.0548912 0.0000000), wk = 0.0025510 k( 164) = ( 0.0744681 0.0640397 0.0000000), wk = 0.0025510 k( 165) = ( 0.0851064 0.0731882 -0.0000000), wk = 0.0025510 k( 166) = ( 0.0957447 0.0823367 0.0000000), wk = 0.0025510 k( 167) = ( 0.1063830 0.0914853 0.0000000), wk = 0.0025510 k( 168) = ( 0.1170213 0.1006338 -0.0000000), wk = 0.0025510 k( 169) = ( 0.1276596 0.1097823 0.0000000), wk = 0.0025510 k( 170) = ( 0.1382979 0.1189308 0.0000000), wk = 0.0025510 k( 171) = ( 0.1489362 0.1280794 0.0000000), wk = 0.0025510 k( 172) = ( 0.1595745 0.1372279 0.0000000), wk = 0.0025510 k( 173) = ( 0.1702128 0.1463764 0.0000000), wk = 0.0025510 k( 174) = ( 0.1808511 0.1555249 0.0000000), wk = 0.0025510 k( 175) = ( 0.1914894 0.1646735 0.0000000), wk = 0.0025510 k( 176) = ( 0.2021277 0.1738220 -0.0000000), wk = 0.0025510 k( 177) = ( 0.2127660 0.1829705 0.0000000), wk = 0.0025510 k( 178) = ( 0.2234043 0.1921190 0.0000000), wk = 0.0025510 k( 179) = ( 0.2340425 0.2012676 0.0000000), wk = 0.0025510 k( 180) = ( 0.2446809 0.2104161 0.0000000), wk = 0.0025510 k( 181) = ( 0.2553191 0.2195646 0.0000000), wk = 0.0025510 k( 182) = ( 0.2659574 0.2287131 0.0000000), wk = 0.0025510 k( 183) = ( 0.2765957 0.2378617 0.0000000), wk = 0.0025510 k( 184) = ( 0.2872340 0.2470102 0.0000000), wk = 0.0025510 k( 185) = ( 0.2978723 0.2561587 0.0000000), wk = 0.0025510 k( 186) = ( 0.3085106 0.2653072 0.0000000), wk = 0.0025510 k( 187) = ( 0.3191489 0.2744558 0.0000000), wk = 0.0025510 k( 188) = ( 0.3297872 0.2836043 0.0000000), wk = 0.0025510 k( 189) = ( 0.3404255 0.2927528 0.0000000), wk = 0.0025510 k( 190) = ( 0.3510638 0.3019013 0.0000000), wk = 0.0025510 k( 191) = ( 0.3617021 0.3110499 -0.0000000), wk = 0.0025510 k( 192) = ( 0.3723404 0.3201984 0.0000000), wk = 0.0025510 k( 193) = ( 0.3829787 0.3293469 0.0000000), wk = 0.0025510 k( 194) = ( 0.3936170 0.3384954 0.0000000), wk = 0.0025510 k( 195) = ( 0.4042553 0.3476440 -0.0000000), wk = 0.0025510 k( 196) = ( 0.4148936 0.3567925 0.0000000), wk = 0.0025510 k( 197) = ( 0.4255319 0.3659410 0.0000000), wk = 0.0025510 k( 198) = ( 0.4361702 0.3750895 0.0000000), wk = 0.0025510 k( 199) = ( 0.4468085 0.3842381 0.0000000), wk = 0.0025510 k( 200) = ( 0.4574468 0.3933866 0.0000000), wk = 0.0025510 k( 201) = ( 0.4680851 0.4025351 0.0000000), wk = 0.0025510 k( 202) = ( 0.4787234 0.4116836 0.0000000), wk = 0.0025510 k( 203) = ( 0.4893617 0.4208322 0.0000000), wk = 0.0025510 k( 204) = ( 0.5000000 0.4299807 0.0000000), wk = 0.0025510 k( 205) = ( 0.5000000 0.4299807 0.0000000), wk = 0.0025510 k( 206) = ( 0.4936977 0.4373093 0.0096658), wk = 0.0025510 k( 207) = ( 0.4873953 0.4446379 0.0193316), wk = 0.0025510 k( 208) = ( 0.4810930 0.4519666 0.0289975), wk = 0.0025510 k( 209) = ( 0.4747907 0.4592952 0.0386633), wk = 0.0025510 k( 210) = ( 0.4684883 0.4666238 0.0483291), wk = 0.0025510 k( 211) = ( 0.4621860 0.4739524 0.0579949), wk = 0.0025510 k( 212) = ( 0.4558837 0.4812811 0.0676607), wk = 0.0025510 k( 213) = ( 0.4495813 0.4886097 0.0773266), wk = 0.0025510 k( 214) = ( 0.4432790 0.4959383 0.0869924), wk = 0.0025510 k( 215) = ( 0.4369767 0.5032669 0.0966582), wk = 0.0025510 k( 216) = ( 0.4306743 0.5105955 0.1063240), wk = 0.0025510 k( 217) = ( 0.4243720 0.5179242 0.1159898), wk = 0.0025510 k( 218) = ( 0.4180697 0.5252528 0.1256557), wk = 0.0025510 k( 219) = ( 0.4117673 0.5325814 0.1353215), wk = 0.0025510 k( 220) = ( 0.4054650 0.5399100 0.1449873), wk = 0.0025510 k( 221) = ( 0.3991627 0.5472387 0.1546531), wk = 0.0025510 k( 222) = ( 0.3928604 0.5545673 0.1643189), wk = 0.0025510 k( 223) = ( 0.3865580 0.5618959 0.1739848), wk = 0.0025510 k( 224) = ( 0.3802557 0.5692245 0.1836506), wk = 0.0025510 k( 225) = ( 0.3739534 0.5765531 0.1933164), wk = 0.0025510 k( 226) = ( 0.3676510 0.5838818 0.2029822), wk = 0.0025510 k( 227) = ( 0.3613487 0.5912104 0.2126480), wk = 0.0025510 k( 228) = ( 0.3550464 0.5985390 0.2223139), wk = 0.0025510 k( 229) = ( 0.3487440 0.6058676 0.2319797), wk = 0.0025510 k( 230) = ( 0.3424417 0.6131963 0.2416455), wk = 0.0025510 k( 231) = ( 0.3424417 0.6131963 0.2416455), wk = 0.0025510 k( 232) = ( 0.3302116 0.6093571 0.2467090), wk = 0.0025510 k( 233) = ( 0.3179816 0.6055180 0.2517724), wk = 0.0025510 k( 234) = ( 0.3057515 0.6016789 0.2568359), wk = 0.0025510 k( 235) = ( 0.2935215 0.5978398 0.2618994), wk = 0.0025510 k( 236) = ( 0.2812914 0.5940007 0.2669628), wk = 0.0025510 k( 237) = ( 0.2690613 0.5901616 0.2720263), wk = 0.0025510 k( 238) = ( 0.2568313 0.5863224 0.2770897), wk = 0.0025510 k( 239) = ( 0.2446012 0.5824833 0.2821532), wk = 0.0025510 k( 240) = ( 0.2323711 0.5786442 0.2872167), wk = 0.0025510 k( 241) = ( 0.2201411 0.5748051 0.2922801), wk = 0.0025510 k( 242) = ( 0.2079110 0.5709660 0.2973436), wk = 0.0025510 k( 243) = ( 0.1956810 0.5671269 0.3024070), wk = 0.0025510 k( 244) = ( 0.1834509 0.5632878 0.3074705), wk = 0.0025510 k( 245) = ( 0.1712209 0.5594487 0.3125339), wk = 0.0025510 k( 246) = ( 0.1589908 0.5556095 0.3175974), wk = 0.0025510 k( 247) = ( 0.1467607 0.5517704 0.3226609), wk = 0.0025510 k( 248) = ( 0.1345307 0.5479313 0.3277243), wk = 0.0025510 k( 249) = ( 0.1223006 0.5440922 0.3327878), wk = 0.0025510 k( 250) = ( 0.1100706 0.5402531 0.3378512), wk = 0.0025510 k( 251) = ( 0.0978405 0.5364140 0.3429147), wk = 0.0025510 k( 252) = ( 0.0856104 0.5325749 0.3479782), wk = 0.0025510 k( 253) = ( 0.0733804 0.5287358 0.3530416), wk = 0.0025510 k( 254) = ( 0.0611503 0.5248966 0.3581051), wk = 0.0025510 k( 255) = ( 0.0489202 0.5210575 0.3631685), wk = 0.0025510 k( 256) = ( 0.0366902 0.5172184 0.3682320), wk = 0.0025510 k( 257) = ( 0.0244601 0.5133793 0.3732955), wk = 0.0025510 k( 258) = ( 0.0122301 0.5095402 0.3783589), wk = 0.0025510 k( 259) = ( 0.0000000 0.5057011 0.3834224), wk = 0.0025510 k( 260) = ( 0.0000000 0.5057011 0.3834224), wk = 0.0025510 k( 261) = ( 0.0064103 0.4982469 0.3932537), wk = 0.0025510 k( 262) = ( 0.0128205 0.4907928 0.4030851), wk = 0.0025510 k( 263) = ( 0.0192308 0.4833387 0.4129164), wk = 0.0025510 k( 264) = ( 0.0256410 0.4758846 0.4227478), wk = 0.0025510 k( 265) = ( 0.0320513 0.4684305 0.4325791), wk = 0.0025510 k( 266) = ( 0.0384615 0.4609763 0.4424104), wk = 0.0025510 k( 267) = ( 0.0448718 0.4535222 0.4522418), wk = 0.0025510 k( 268) = ( 0.0512821 0.4460681 0.4620731), wk = 0.0025510 k( 269) = ( 0.0576923 0.4386140 0.4719045), wk = 0.0025510 k( 270) = ( 0.0641026 0.4311599 0.4817358), wk = 0.0025510 k( 271) = ( 0.0705128 0.4237057 0.4915672), wk = 0.0025510 k( 272) = ( 0.0769231 0.4162516 0.5013985), wk = 0.0025510 k( 273) = ( 0.0833333 0.4087975 0.5112298), wk = 0.0025510 k( 274) = ( 0.0897436 0.4013434 0.5210612), wk = 0.0025510 k( 275) = ( 0.0961538 0.3938893 0.5308925), wk = 0.0025510 k( 276) = ( 0.1025641 0.3864351 0.5407239), wk = 0.0025510 k( 277) = ( 0.1089744 0.3789810 0.5505552), wk = 0.0025510 k( 278) = ( 0.1153846 0.3715269 0.5603866), wk = 0.0025510 k( 279) = ( 0.1217949 0.3640728 0.5702179), wk = 0.0025510 k( 280) = ( 0.1282051 0.3566186 0.5800492), wk = 0.0025510 k( 281) = ( 0.1346154 0.3491645 0.5898806), wk = 0.0025510 k( 282) = ( 0.1410256 0.3417104 0.5997119), wk = 0.0025510 k( 283) = ( 0.1474359 0.3342563 0.6095433), wk = 0.0025510 k( 284) = ( 0.1538461 0.3268022 0.6193746), wk = 0.0025510 k( 285) = ( 0.1602564 0.3193480 0.6292060), wk = 0.0025510 k( 286) = ( 0.1666667 0.3118939 0.6390373), wk = 0.0025510 k( 287) = ( 0.1730769 0.3044398 0.6488686), wk = 0.0025510 k( 288) = ( 0.1794872 0.2969857 0.6587000), wk = 0.0025510 k( 289) = ( 0.1858974 0.2895316 0.6685313), wk = 0.0025510 k( 290) = ( 0.1923077 0.2820774 0.6783627), wk = 0.0025510 k( 291) = ( 0.1987180 0.2746233 0.6881940), wk = 0.0025510 k( 292) = ( 0.2051282 0.2671692 0.6980254), wk = 0.0025510 k( 293) = ( 0.2115385 0.2597151 0.7078567), wk = 0.0025510 k( 294) = ( 0.2179487 0.2522610 0.7176881), wk = 0.0025510 k( 295) = ( 0.2243590 0.2448068 0.7275194), wk = 0.0025510 k( 296) = ( 0.2307692 0.2373527 0.7373507), wk = 0.0025510 k( 297) = ( 0.2371795 0.2298986 0.7471821), wk = 0.0025510 k( 298) = ( 0.2435897 0.2224445 0.7570134), wk = 0.0025510 k( 299) = ( 0.2500000 0.2149904 0.7668448), wk = 0.0025510 k( 300) = ( 0.2500000 0.2149904 0.7668448), wk = 0.0025510 k( 301) = ( 0.2580645 0.2219255 0.7576979), wk = 0.0025510 k( 302) = ( 0.2661290 0.2288607 0.7485510), wk = 0.0025510 k( 303) = ( 0.2741936 0.2357959 0.7394041), wk = 0.0025510 k( 304) = ( 0.2822581 0.2427310 0.7302572), wk = 0.0025510 k( 305) = ( 0.2903226 0.2496662 0.7211103), wk = 0.0025510 k( 306) = ( 0.2983871 0.2566014 0.7119634), wk = 0.0025510 k( 307) = ( 0.3064516 0.2635366 0.7028165), wk = 0.0025510 k( 308) = ( 0.3145161 0.2704717 0.6936696), wk = 0.0025510 k( 309) = ( 0.3225807 0.2774069 0.6845227), wk = 0.0025510 k( 310) = ( 0.3306452 0.2843421 0.6753758), wk = 0.0025510 k( 311) = ( 0.3387097 0.2912773 0.6662289), wk = 0.0025510 k( 312) = ( 0.3467742 0.2982124 0.6570820), wk = 0.0025510 k( 313) = ( 0.3548387 0.3051476 0.6479351), wk = 0.0025510 k( 314) = ( 0.3629032 0.3120828 0.6387882), wk = 0.0025510 k( 315) = ( 0.3709677 0.3190179 0.6296413), wk = 0.0025510 k( 316) = ( 0.3790323 0.3259531 0.6204945), wk = 0.0025510 k( 317) = ( 0.3870968 0.3328883 0.6113475), wk = 0.0025510 k( 318) = ( 0.3951613 0.3398235 0.6022007), wk = 0.0025510 k( 319) = ( 0.4032258 0.3467586 0.5930538), wk = 0.0025510 k( 320) = ( 0.4112903 0.3536938 0.5839069), wk = 0.0025510 k( 321) = ( 0.4193548 0.3606290 0.5747600), wk = 0.0025510 k( 322) = ( 0.4274193 0.3675641 0.5656131), wk = 0.0025510 k( 323) = ( 0.4354839 0.3744993 0.5564662), wk = 0.0025510 k( 324) = ( 0.4435484 0.3814345 0.5473193), wk = 0.0025510 k( 325) = ( 0.4516129 0.3883697 0.5381724), wk = 0.0025510 k( 326) = ( 0.4596774 0.3953048 0.5290255), wk = 0.0025510 k( 327) = ( 0.4677419 0.4022400 0.5198786), wk = 0.0025510 k( 328) = ( 0.4758064 0.4091752 0.5107317), wk = 0.0025510 k( 329) = ( 0.4838710 0.4161104 0.5015848), wk = 0.0025510 k( 330) = ( 0.4919355 0.4230455 0.4924379), wk = 0.0025510 k( 331) = ( 0.5000000 0.4299807 0.4832910), wk = 0.0025510 k( 332) = ( 0.5000000 0.4299807 0.4832910), wk = 0.0025510 k( 333) = ( 0.5000000 0.4299807 0.4694827), wk = 0.0025510 k( 334) = ( 0.5000000 0.4299807 0.4556744), wk = 0.0025510 k( 335) = ( 0.5000000 0.4299807 0.4418661), wk = 0.0025510 k( 336) = ( 0.5000000 0.4299807 0.4280578), wk = 0.0025510 k( 337) = ( 0.5000000 0.4299807 0.4142495), wk = 0.0025510 k( 338) = ( 0.5000000 0.4299807 0.4004411), wk = 0.0025510 k( 339) = ( 0.5000000 0.4299807 0.3866328), wk = 0.0025510 k( 340) = ( 0.5000000 0.4299807 0.3728245), wk = 0.0025510 k( 341) = ( 0.5000000 0.4299807 0.3590162), wk = 0.0025510 k( 342) = ( 0.5000000 0.4299807 0.3452079), wk = 0.0025510 k( 343) = ( 0.5000000 0.4299807 0.3313996), wk = 0.0025510 k( 344) = ( 0.5000000 0.4299807 0.3175912), wk = 0.0025510 k( 345) = ( 0.5000000 0.4299807 0.3037829), wk = 0.0025510 k( 346) = ( 0.5000000 0.4299807 0.2899746), wk = 0.0025510 k( 347) = ( 0.5000000 0.4299807 0.2761663), wk = 0.0025510 k( 348) = ( 0.5000000 0.4299807 0.2623580), wk = 0.0025510 k( 349) = ( 0.5000000 0.4299807 0.2485497), wk = 0.0025510 k( 350) = ( 0.5000000 0.4299807 0.2347414), wk = 0.0025510 k( 351) = ( 0.5000000 0.4299807 0.2209330), wk = 0.0025510 k( 352) = ( 0.5000000 0.4299807 0.2071247), wk = 0.0025510 k( 353) = ( 0.5000000 0.4299807 0.1933164), wk = 0.0025510 k( 354) = ( 0.5000000 0.4299807 0.1795081), wk = 0.0025510 k( 355) = ( 0.5000000 0.4299807 0.1656998), wk = 0.0025510 k( 356) = ( 0.5000000 0.4299807 0.1518915), wk = 0.0025510 k( 357) = ( 0.5000000 0.4299807 0.1380831), wk = 0.0025510 k( 358) = ( 0.5000000 0.4299807 0.1242748), wk = 0.0025510 k( 359) = ( 0.5000000 0.4299807 0.1104665), wk = 0.0025510 k( 360) = ( 0.5000000 0.4299807 0.0966582), wk = 0.0025510 k( 361) = ( 0.5000000 0.4299807 0.0828499), wk = 0.0025510 k( 362) = ( 0.5000000 0.4299807 0.0690416), wk = 0.0025510 k( 363) = ( 0.5000000 0.4299807 0.0552333), wk = 0.0025510 k( 364) = ( 0.5000000 0.4299807 0.0414249), wk = 0.0025510 k( 365) = ( 0.5000000 0.4299807 0.0276166), wk = 0.0025510 k( 366) = ( 0.5000000 0.4299807 0.0138083), wk = 0.0025510 k( 367) = ( 0.5000000 0.4299807 0.0000000), wk = 0.0025510 k( 368) = ( 0.0000000 0.0000000 0.7668448), wk = 0.0025510 k( 369) = ( 0.0104167 0.0089579 0.7668448), wk = 0.0025510 k( 370) = ( 0.0208333 0.0179159 0.7668448), wk = 0.0025510 k( 371) = ( 0.0312500 0.0268738 0.7668448), wk = 0.0025510 k( 372) = ( 0.0416667 0.0358317 0.7668448), wk = 0.0025510 k( 373) = ( 0.0520833 0.0447897 0.7668448), wk = 0.0025510 k( 374) = ( 0.0625000 0.0537476 0.7668448), wk = 0.0025510 k( 375) = ( 0.0729167 0.0627055 0.7668448), wk = 0.0025510 k( 376) = ( 0.0833333 0.0716634 0.7668448), wk = 0.0025510 k( 377) = ( 0.0937500 0.0806214 0.7668448), wk = 0.0025510 k( 378) = ( 0.1041667 0.0895793 0.7668448), wk = 0.0025510 k( 379) = ( 0.1145833 0.0985372 0.7668448), wk = 0.0025510 k( 380) = ( 0.1250000 0.1074952 0.7668448), wk = 0.0025510 k( 381) = ( 0.1354167 0.1164531 0.7668448), wk = 0.0025510 k( 382) = ( 0.1458333 0.1254110 0.7668448), wk = 0.0025510 k( 383) = ( 0.1562500 0.1343690 0.7668448), wk = 0.0025510 k( 384) = ( 0.1666667 0.1433269 0.7668448), wk = 0.0025510 k( 385) = ( 0.1770833 0.1522848 0.7668448), wk = 0.0025510 k( 386) = ( 0.1875000 0.1612428 0.7668448), wk = 0.0025510 k( 387) = ( 0.1979167 0.1702007 0.7668448), wk = 0.0025510 k( 388) = ( 0.2083333 0.1791586 0.7668448), wk = 0.0025510 k( 389) = ( 0.2187500 0.1881166 0.7668448), wk = 0.0025510 k( 390) = ( 0.2291667 0.1970745 0.7668448), wk = 0.0025510 k( 391) = ( 0.2395833 0.2060324 0.7668448), wk = 0.0025510 k( 392) = ( 0.2500000 0.2149904 0.7668448), wk = 0.0025510 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 2) = ( 0.0000000 0.0000000 0.0092593), wk = 0.0025510 k( 3) = ( 0.0000000 0.0000000 0.0185185), wk = 0.0025510 k( 4) = ( 0.0000000 0.0000000 0.0277778), wk = 0.0025510 k( 5) = ( 0.0000000 0.0000000 0.0370370), wk = 0.0025510 k( 6) = ( 0.0000000 0.0000000 0.0462963), wk = 0.0025510 k( 7) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0025510 k( 8) = ( 0.0000000 0.0000000 0.0648148), wk = 0.0025510 k( 9) = ( 0.0000000 0.0000000 0.0740741), wk = 0.0025510 k( 10) = ( 0.0000000 0.0000000 0.0833333), wk = 0.0025510 k( 11) = ( 0.0000000 0.0000000 0.0925926), wk = 0.0025510 k( 12) = ( 0.0000000 0.0000000 0.1018518), wk = 0.0025510 k( 13) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0025510 k( 14) = ( 0.0000000 0.0000000 0.1203704), wk = 0.0025510 k( 15) = ( 0.0000000 0.0000000 0.1296296), wk = 0.0025510 k( 16) = ( 0.0000000 0.0000000 0.1388889), wk = 0.0025510 k( 17) = ( 0.0000000 0.0000000 0.1481482), wk = 0.0025510 k( 18) = ( 0.0000000 0.0000000 0.1574074), wk = 0.0025510 k( 19) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0025510 k( 20) = ( 0.0000000 0.0000000 0.1759259), wk = 0.0025510 k( 21) = ( 0.0000000 0.0000000 0.1851852), wk = 0.0025510 k( 22) = ( 0.0000000 0.0000000 0.1944444), wk = 0.0025510 k( 23) = ( 0.0000000 0.0000000 0.2037037), wk = 0.0025510 k( 24) = ( 0.0000000 0.0000000 0.2129630), wk = 0.0025510 k( 25) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0025510 k( 26) = ( 0.0000000 0.0000000 0.2314815), wk = 0.0025510 k( 27) = ( 0.0000000 0.0000000 0.2407407), wk = 0.0025510 k( 28) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0025510 k( 29) = ( 0.0000000 0.0000000 0.2592593), wk = 0.0025510 k( 30) = ( 0.0000000 0.0000000 0.2685185), wk = 0.0025510 k( 31) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0025510 k( 32) = ( 0.0000000 0.0000000 0.2870370), wk = 0.0025510 k( 33) = ( 0.0000000 0.0000000 0.2962963), wk = 0.0025510 k( 34) = ( 0.0000000 0.0000000 0.3055556), wk = 0.0025510 k( 35) = ( 0.0000000 0.0000000 0.3148148), wk = 0.0025510 k( 36) = ( 0.0000000 0.0000000 0.3240741), wk = 0.0025510 k( 37) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0025510 k( 38) = ( 0.0000000 0.0000000 0.3425926), wk = 0.0025510 k( 39) = ( 0.0000000 0.0000000 0.3518519), wk = 0.0025510 k( 40) = ( 0.0000000 0.0000000 0.3611111), wk = 0.0025510 k( 41) = ( 0.0000000 0.0000000 0.3703704), wk = 0.0025510 k( 42) = ( 0.0000000 0.0000000 0.3796296), wk = 0.0025510 k( 43) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0025510 k( 44) = ( 0.0000000 0.0000000 0.3981481), wk = 0.0025510 k( 45) = ( 0.0000000 0.0000000 0.4074074), wk = 0.0025510 k( 46) = ( 0.0000000 0.0000000 0.4166667), wk = 0.0025510 k( 47) = ( 0.0000000 0.0000000 0.4259259), wk = 0.0025510 k( 48) = ( 0.0000000 0.0000000 0.4351852), wk = 0.0025510 k( 49) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0025510 k( 50) = ( 0.0000000 0.0000000 0.4537037), wk = 0.0025510 k( 51) = ( 0.0000000 0.0000000 0.4629630), wk = 0.0025510 k( 52) = ( 0.0000000 0.0000000 0.4722222), wk = 0.0025510 k( 53) = ( 0.0000000 0.0000000 0.4814815), wk = 0.0025510 k( 54) = ( 0.0000000 0.0000000 0.4907407), wk = 0.0025510 k( 55) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 56) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 57) = ( -0.0092442 0.0092442 0.5000000), wk = 0.0025510 k( 58) = ( -0.0184883 0.0184883 0.5000000), wk = 0.0025510 k( 59) = ( -0.0277325 0.0277325 0.5000000), wk = 0.0025510 k( 60) = ( -0.0369767 0.0369767 0.5000000), wk = 0.0025510 k( 61) = ( -0.0462209 0.0462208 0.5000000), wk = 0.0025510 k( 62) = ( -0.0554650 0.0554650 0.5000000), wk = 0.0025510 k( 63) = ( -0.0647092 0.0647092 0.5000000), wk = 0.0025510 k( 64) = ( -0.0739534 0.0739534 0.5000000), wk = 0.0025510 k( 65) = ( -0.0831975 0.0831975 0.5000000), wk = 0.0025510 k( 66) = ( -0.0924417 0.0924417 0.5000000), wk = 0.0025510 k( 67) = ( -0.1016859 0.1016859 0.5000000), wk = 0.0025510 k( 68) = ( -0.1109300 0.1109300 0.5000000), wk = 0.0025510 k( 69) = ( -0.1201742 0.1201742 0.5000000), wk = 0.0025510 k( 70) = ( -0.1294184 0.1294184 0.5000000), wk = 0.0025510 k( 71) = ( -0.1386625 0.1386625 0.5000000), wk = 0.0025510 k( 72) = ( -0.1479067 0.1479067 0.5000000), wk = 0.0025510 k( 73) = ( -0.1571509 0.1571509 0.5000000), wk = 0.0025510 k( 74) = ( -0.1663951 0.1663951 0.5000000), wk = 0.0025510 k( 75) = ( -0.1756392 0.1756392 0.5000000), wk = 0.0025510 k( 76) = ( -0.1848834 0.1848834 0.5000000), wk = 0.0025510 k( 77) = ( -0.1848834 0.1848834 0.5000000), wk = 0.0025510 k( 78) = ( -0.1911857 0.1911857 0.4936977), wk = 0.0025510 k( 79) = ( -0.1974881 0.1974881 0.4873953), wk = 0.0025510 k( 80) = ( -0.2037904 0.2037904 0.4810930), wk = 0.0025510 k( 81) = ( -0.2100927 0.2100927 0.4747907), wk = 0.0025510 k( 82) = ( -0.2163951 0.2163951 0.4684883), wk = 0.0025510 k( 83) = ( -0.2226974 0.2226974 0.4621860), wk = 0.0025510 k( 84) = ( -0.2289997 0.2289997 0.4558837), wk = 0.0025510 k( 85) = ( -0.2353021 0.2353021 0.4495813), wk = 0.0025510 k( 86) = ( -0.2416044 0.2416044 0.4432790), wk = 0.0025510 k( 87) = ( -0.2479067 0.2479067 0.4369767), wk = 0.0025510 k( 88) = ( -0.2542091 0.2542091 0.4306743), wk = 0.0025510 k( 89) = ( -0.2605114 0.2605114 0.4243720), wk = 0.0025510 k( 90) = ( -0.2668137 0.2668137 0.4180697), wk = 0.0025510 k( 91) = ( -0.2731160 0.2731160 0.4117673), wk = 0.0025510 k( 92) = ( -0.2794184 0.2794184 0.4054650), wk = 0.0025510 k( 93) = ( -0.2857207 0.2857207 0.3991627), wk = 0.0025510 k( 94) = ( -0.2920231 0.2920231 0.3928604), wk = 0.0025510 k( 95) = ( -0.2983254 0.2983254 0.3865580), wk = 0.0025510 k( 96) = ( -0.3046277 0.3046277 0.3802557), wk = 0.0025510 k( 97) = ( -0.3109300 0.3109300 0.3739534), wk = 0.0025510 k( 98) = ( -0.3172324 0.3172324 0.3676510), wk = 0.0025510 k( 99) = ( -0.3235347 0.3235347 0.3613487), wk = 0.0025510 k( 100) = ( -0.3298370 0.3298370 0.3550464), wk = 0.0025510 k( 101) = ( -0.3361394 0.3361394 0.3487440), wk = 0.0025510 k( 102) = ( -0.3424417 0.3424417 0.3424417), wk = 0.0025510 k( 103) = ( -0.3424417 0.3424417 0.3424417), wk = 0.0025510 k( 104) = ( -0.3359805 0.3359805 0.3359805), wk = 0.0025510 k( 105) = ( -0.3295194 0.3295194 0.3295194), wk = 0.0025510 k( 106) = ( -0.3230582 0.3230582 0.3230582), wk = 0.0025510 k( 107) = ( -0.3165970 0.3165970 0.3165970), wk = 0.0025510 k( 108) = ( -0.3101359 0.3101359 0.3101359), wk = 0.0025510 k( 109) = ( -0.3036747 0.3036747 0.3036747), wk = 0.0025510 k( 110) = ( -0.2972135 0.2972135 0.2972135), wk = 0.0025510 k( 111) = ( -0.2907524 0.2907524 0.2907524), wk = 0.0025510 k( 112) = ( -0.2842912 0.2842912 0.2842912), wk = 0.0025510 k( 113) = ( -0.2778301 0.2778301 0.2778301), wk = 0.0025510 k( 114) = ( -0.2713689 0.2713689 0.2713689), wk = 0.0025510 k( 115) = ( -0.2649077 0.2649077 0.2649077), wk = 0.0025510 k( 116) = ( -0.2584466 0.2584466 0.2584466), wk = 0.0025510 k( 117) = ( -0.2519854 0.2519854 0.2519854), wk = 0.0025510 k( 118) = ( -0.2455242 0.2455242 0.2455242), wk = 0.0025510 k( 119) = ( -0.2390631 0.2390631 0.2390631), wk = 0.0025510 k( 120) = ( -0.2326019 0.2326019 0.2326019), wk = 0.0025510 k( 121) = ( -0.2261408 0.2261407 0.2261408), wk = 0.0025510 k( 122) = ( -0.2196796 0.2196796 0.2196796), wk = 0.0025510 k( 123) = ( -0.2132184 0.2132184 0.2132184), wk = 0.0025510 k( 124) = ( -0.2067573 0.2067572 0.2067573), wk = 0.0025510 k( 125) = ( -0.2002961 0.2002961 0.2002961), wk = 0.0025510 k( 126) = ( -0.1938349 0.1938349 0.1938349), wk = 0.0025510 k( 127) = ( -0.1873738 0.1873738 0.1873738), wk = 0.0025510 k( 128) = ( -0.1809126 0.1809126 0.1809126), wk = 0.0025510 k( 129) = ( -0.1744514 0.1744514 0.1744514), wk = 0.0025510 k( 130) = ( -0.1679903 0.1679903 0.1679903), wk = 0.0025510 k( 131) = ( -0.1615291 0.1615291 0.1615291), wk = 0.0025510 k( 132) = ( -0.1550679 0.1550679 0.1550679), wk = 0.0025510 k( 133) = ( -0.1486068 0.1486068 0.1486068), wk = 0.0025510 k( 134) = ( -0.1421456 0.1421456 0.1421456), wk = 0.0025510 k( 135) = ( -0.1356845 0.1356844 0.1356845), wk = 0.0025510 k( 136) = ( -0.1292233 0.1292233 0.1292233), wk = 0.0025510 k( 137) = ( -0.1227621 0.1227621 0.1227621), wk = 0.0025510 k( 138) = ( -0.1163010 0.1163010 0.1163010), wk = 0.0025510 k( 139) = ( -0.1098398 0.1098398 0.1098398), wk = 0.0025510 k( 140) = ( -0.1033786 0.1033786 0.1033786), wk = 0.0025510 k( 141) = ( -0.0969175 0.0969175 0.0969175), wk = 0.0025510 k( 142) = ( -0.0904563 0.0904563 0.0904563), wk = 0.0025510 k( 143) = ( -0.0839951 0.0839951 0.0839951), wk = 0.0025510 k( 144) = ( -0.0775340 0.0775340 0.0775340), wk = 0.0025510 k( 145) = ( -0.0710728 0.0710728 0.0710728), wk = 0.0025510 k( 146) = ( -0.0646116 0.0646116 0.0646116), wk = 0.0025510 k( 147) = ( -0.0581505 0.0581505 0.0581505), wk = 0.0025510 k( 148) = ( -0.0516893 0.0516893 0.0516893), wk = 0.0025510 k( 149) = ( -0.0452282 0.0452281 0.0452282), wk = 0.0025510 k( 150) = ( -0.0387670 0.0387670 0.0387670), wk = 0.0025510 k( 151) = ( -0.0323058 0.0323058 0.0323058), wk = 0.0025510 k( 152) = ( -0.0258447 0.0258447 0.0258447), wk = 0.0025510 k( 153) = ( -0.0193835 0.0193835 0.0193835), wk = 0.0025510 k( 154) = ( -0.0129223 0.0129223 0.0129223), wk = 0.0025510 k( 155) = ( -0.0064612 0.0064612 0.0064612), wk = 0.0025510 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025510 k( 158) = ( 0.0106383 0.0106383 -0.0106383), wk = 0.0025510 k( 159) = ( 0.0212766 0.0212766 -0.0212766), wk = 0.0025510 k( 160) = ( 0.0319149 0.0319149 -0.0319149), wk = 0.0025510 k( 161) = ( 0.0425532 0.0425532 -0.0425532), wk = 0.0025510 k( 162) = ( 0.0531915 0.0531915 -0.0531915), wk = 0.0025510 k( 163) = ( 0.0638298 0.0638298 -0.0638298), wk = 0.0025510 k( 164) = ( 0.0744681 0.0744681 -0.0744681), wk = 0.0025510 k( 165) = ( 0.0851064 0.0851064 -0.0851064), wk = 0.0025510 k( 166) = ( 0.0957447 0.0957447 -0.0957447), wk = 0.0025510 k( 167) = ( 0.1063830 0.1063830 -0.1063830), wk = 0.0025510 k( 168) = ( 0.1170213 0.1170213 -0.1170213), wk = 0.0025510 k( 169) = ( 0.1276596 0.1276596 -0.1276596), wk = 0.0025510 k( 170) = ( 0.1382979 0.1382979 -0.1382979), wk = 0.0025510 k( 171) = ( 0.1489362 0.1489362 -0.1489362), wk = 0.0025510 k( 172) = ( 0.1595745 0.1595745 -0.1595745), wk = 0.0025510 k( 173) = ( 0.1702128 0.1702128 -0.1702128), wk = 0.0025510 k( 174) = ( 0.1808511 0.1808511 -0.1808511), wk = 0.0025510 k( 175) = ( 0.1914894 0.1914894 -0.1914894), wk = 0.0025510 k( 176) = ( 0.2021277 0.2021277 -0.2021277), wk = 0.0025510 k( 177) = ( 0.2127660 0.2127660 -0.2127660), wk = 0.0025510 k( 178) = ( 0.2234043 0.2234043 -0.2234043), wk = 0.0025510 k( 179) = ( 0.2340425 0.2340425 -0.2340425), wk = 0.0025510 k( 180) = ( 0.2446809 0.2446809 -0.2446809), wk = 0.0025510 k( 181) = ( 0.2553191 0.2553191 -0.2553191), wk = 0.0025510 k( 182) = ( 0.2659574 0.2659574 -0.2659574), wk = 0.0025510 k( 183) = ( 0.2765957 0.2765957 -0.2765957), wk = 0.0025510 k( 184) = ( 0.2872340 0.2872340 -0.2872340), wk = 0.0025510 k( 185) = ( 0.2978723 0.2978723 -0.2978723), wk = 0.0025510 k( 186) = ( 0.3085106 0.3085106 -0.3085106), wk = 0.0025510 k( 187) = ( 0.3191489 0.3191489 -0.3191489), wk = 0.0025510 k( 188) = ( 0.3297872 0.3297872 -0.3297872), wk = 0.0025510 k( 189) = ( 0.3404255 0.3404255 -0.3404255), wk = 0.0025510 k( 190) = ( 0.3510638 0.3510638 -0.3510638), wk = 0.0025510 k( 191) = ( 0.3617021 0.3617021 -0.3617021), wk = 0.0025510 k( 192) = ( 0.3723404 0.3723404 -0.3723404), wk = 0.0025510 k( 193) = ( 0.3829787 0.3829787 -0.3829787), wk = 0.0025510 k( 194) = ( 0.3936170 0.3936170 -0.3936170), wk = 0.0025510 k( 195) = ( 0.4042553 0.4042553 -0.4042553), wk = 0.0025510 k( 196) = ( 0.4148936 0.4148936 -0.4148936), wk = 0.0025510 k( 197) = ( 0.4255319 0.4255319 -0.4255319), wk = 0.0025510 k( 198) = ( 0.4361702 0.4361702 -0.4361702), wk = 0.0025510 k( 199) = ( 0.4468085 0.4468085 -0.4468085), wk = 0.0025510 k( 200) = ( 0.4574468 0.4574468 -0.4574468), wk = 0.0025510 k( 201) = ( 0.4680851 0.4680851 -0.4680851), wk = 0.0025510 k( 202) = ( 0.4787234 0.4787234 -0.4787234), wk = 0.0025510 k( 203) = ( 0.4893617 0.4893617 -0.4893617), wk = 0.0025510 k( 204) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025510 k( 205) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025510 k( 206) = ( 0.4936977 0.5063023 -0.4936977), wk = 0.0025510 k( 207) = ( 0.4873953 0.5126047 -0.4873953), wk = 0.0025510 k( 208) = ( 0.4810930 0.5189070 -0.4810930), wk = 0.0025510 k( 209) = ( 0.4747907 0.5252093 -0.4747907), wk = 0.0025510 k( 210) = ( 0.4684883 0.5315117 -0.4684883), wk = 0.0025510 k( 211) = ( 0.4621860 0.5378140 -0.4621860), wk = 0.0025510 k( 212) = ( 0.4558837 0.5441163 -0.4558837), wk = 0.0025510 k( 213) = ( 0.4495813 0.5504187 -0.4495813), wk = 0.0025510 k( 214) = ( 0.4432790 0.5567210 -0.4432790), wk = 0.0025510 k( 215) = ( 0.4369767 0.5630233 -0.4369767), wk = 0.0025510 k( 216) = ( 0.4306743 0.5693257 -0.4306743), wk = 0.0025510 k( 217) = ( 0.4243720 0.5756280 -0.4243720), wk = 0.0025510 k( 218) = ( 0.4180697 0.5819303 -0.4180697), wk = 0.0025510 k( 219) = ( 0.4117673 0.5882327 -0.4117673), wk = 0.0025510 k( 220) = ( 0.4054650 0.5945350 -0.4054650), wk = 0.0025510 k( 221) = ( 0.3991627 0.6008373 -0.3991627), wk = 0.0025510 k( 222) = ( 0.3928604 0.6071396 -0.3928604), wk = 0.0025510 k( 223) = ( 0.3865580 0.6134420 -0.3865580), wk = 0.0025510 k( 224) = ( 0.3802557 0.6197443 -0.3802557), wk = 0.0025510 k( 225) = ( 0.3739534 0.6260466 -0.3739534), wk = 0.0025510 k( 226) = ( 0.3676510 0.6323490 -0.3676510), wk = 0.0025510 k( 227) = ( 0.3613487 0.6386513 -0.3613487), wk = 0.0025510 k( 228) = ( 0.3550464 0.6449536 -0.3550464), wk = 0.0025510 k( 229) = ( 0.3487440 0.6512560 -0.3487440), wk = 0.0025510 k( 230) = ( 0.3424417 0.6575583 -0.3424417), wk = 0.0025510 k( 231) = ( 0.3424417 0.6575583 -0.3424417), wk = 0.0025510 k( 232) = ( 0.3302116 0.6519312 -0.3302116), wk = 0.0025510 k( 233) = ( 0.3179816 0.6463041 -0.3179816), wk = 0.0025510 k( 234) = ( 0.3057515 0.6406770 -0.3057515), wk = 0.0025510 k( 235) = ( 0.2935215 0.6350500 -0.2935215), wk = 0.0025510 k( 236) = ( 0.2812914 0.6294229 -0.2812914), wk = 0.0025510 k( 237) = ( 0.2690613 0.6237958 -0.2690613), wk = 0.0025510 k( 238) = ( 0.2568313 0.6181687 -0.2568313), wk = 0.0025510 k( 239) = ( 0.2446012 0.6125416 -0.2446012), wk = 0.0025510 k( 240) = ( 0.2323711 0.6069146 -0.2323711), wk = 0.0025510 k( 241) = ( 0.2201411 0.6012875 -0.2201411), wk = 0.0025510 k( 242) = ( 0.2079110 0.5956604 -0.2079110), wk = 0.0025510 k( 243) = ( 0.1956810 0.5900333 -0.1956810), wk = 0.0025510 k( 244) = ( 0.1834509 0.5844062 -0.1834509), wk = 0.0025510 k( 245) = ( 0.1712209 0.5787791 -0.1712208), wk = 0.0025510 k( 246) = ( 0.1589908 0.5731521 -0.1589908), wk = 0.0025510 k( 247) = ( 0.1467607 0.5675250 -0.1467607), wk = 0.0025510 k( 248) = ( 0.1345307 0.5618979 -0.1345307), wk = 0.0025510 k( 249) = ( 0.1223006 0.5562708 -0.1223006), wk = 0.0025510 k( 250) = ( 0.1100706 0.5506437 -0.1100706), wk = 0.0025510 k( 251) = ( 0.0978405 0.5450167 -0.0978405), wk = 0.0025510 k( 252) = ( 0.0856104 0.5393896 -0.0856104), wk = 0.0025510 k( 253) = ( 0.0733804 0.5337625 -0.0733804), wk = 0.0025510 k( 254) = ( 0.0611503 0.5281354 -0.0611503), wk = 0.0025510 k( 255) = ( 0.0489202 0.5225083 -0.0489202), wk = 0.0025510 k( 256) = ( 0.0366902 0.5168812 -0.0366902), wk = 0.0025510 k( 257) = ( 0.0244601 0.5112542 -0.0244601), wk = 0.0025510 k( 258) = ( 0.0122301 0.5056271 -0.0122301), wk = 0.0025510 k( 259) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025510 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025510 k( 261) = ( 0.0064103 0.4935897 0.0064103), wk = 0.0025510 k( 262) = ( 0.0128205 0.4871795 0.0128205), wk = 0.0025510 k( 263) = ( 0.0192308 0.4807692 0.0192308), wk = 0.0025510 k( 264) = ( 0.0256410 0.4743590 0.0256410), wk = 0.0025510 k( 265) = ( 0.0320513 0.4679487 0.0320513), wk = 0.0025510 k( 266) = ( 0.0384615 0.4615385 0.0384615), wk = 0.0025510 k( 267) = ( 0.0448718 0.4551282 0.0448718), wk = 0.0025510 k( 268) = ( 0.0512821 0.4487179 0.0512821), wk = 0.0025510 k( 269) = ( 0.0576923 0.4423077 0.0576923), wk = 0.0025510 k( 270) = ( 0.0641026 0.4358974 0.0641026), wk = 0.0025510 k( 271) = ( 0.0705128 0.4294872 0.0705128), wk = 0.0025510 k( 272) = ( 0.0769231 0.4230769 0.0769231), wk = 0.0025510 k( 273) = ( 0.0833333 0.4166667 0.0833333), wk = 0.0025510 k( 274) = ( 0.0897436 0.4102564 0.0897436), wk = 0.0025510 k( 275) = ( 0.0961538 0.4038461 0.0961539), wk = 0.0025510 k( 276) = ( 0.1025641 0.3974359 0.1025641), wk = 0.0025510 k( 277) = ( 0.1089744 0.3910256 0.1089744), wk = 0.0025510 k( 278) = ( 0.1153846 0.3846154 0.1153846), wk = 0.0025510 k( 279) = ( 0.1217949 0.3782051 0.1217949), wk = 0.0025510 k( 280) = ( 0.1282051 0.3717949 0.1282051), wk = 0.0025510 k( 281) = ( 0.1346154 0.3653846 0.1346154), wk = 0.0025510 k( 282) = ( 0.1410256 0.3589744 0.1410256), wk = 0.0025510 k( 283) = ( 0.1474359 0.3525641 0.1474359), wk = 0.0025510 k( 284) = ( 0.1538461 0.3461538 0.1538462), wk = 0.0025510 k( 285) = ( 0.1602564 0.3397436 0.1602564), wk = 0.0025510 k( 286) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0025510 k( 287) = ( 0.1730769 0.3269231 0.1730769), wk = 0.0025510 k( 288) = ( 0.1794872 0.3205128 0.1794872), wk = 0.0025510 k( 289) = ( 0.1858974 0.3141026 0.1858974), wk = 0.0025510 k( 290) = ( 0.1923077 0.3076923 0.1923077), wk = 0.0025510 k( 291) = ( 0.1987180 0.3012820 0.1987180), wk = 0.0025510 k( 292) = ( 0.2051282 0.2948718 0.2051282), wk = 0.0025510 k( 293) = ( 0.2115385 0.2884615 0.2115385), wk = 0.0025510 k( 294) = ( 0.2179487 0.2820513 0.2179487), wk = 0.0025510 k( 295) = ( 0.2243590 0.2756410 0.2243590), wk = 0.0025510 k( 296) = ( 0.2307692 0.2692308 0.2307692), wk = 0.0025510 k( 297) = ( 0.2371795 0.2628205 0.2371795), wk = 0.0025510 k( 298) = ( 0.2435897 0.2564103 0.2435897), wk = 0.0025510 k( 299) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025510 k( 300) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025510 k( 301) = ( 0.2580645 0.2580645 0.2359715), wk = 0.0025510 k( 302) = ( 0.2661290 0.2661290 0.2219430), wk = 0.0025510 k( 303) = ( 0.2741936 0.2741936 0.2079145), wk = 0.0025510 k( 304) = ( 0.2822581 0.2822581 0.1938860), wk = 0.0025510 k( 305) = ( 0.2903226 0.2903226 0.1798575), wk = 0.0025510 k( 306) = ( 0.2983871 0.2983871 0.1658290), wk = 0.0025510 k( 307) = ( 0.3064516 0.3064516 0.1518005), wk = 0.0025510 k( 308) = ( 0.3145161 0.3145161 0.1377720), wk = 0.0025510 k( 309) = ( 0.3225807 0.3225807 0.1237435), wk = 0.0025510 k( 310) = ( 0.3306452 0.3306452 0.1097150), wk = 0.0025510 k( 311) = ( 0.3387097 0.3387097 0.0956865), wk = 0.0025510 k( 312) = ( 0.3467742 0.3467742 0.0816580), wk = 0.0025510 k( 313) = ( 0.3548387 0.3548387 0.0676295), wk = 0.0025510 k( 314) = ( 0.3629032 0.3629032 0.0536010), wk = 0.0025510 k( 315) = ( 0.3709677 0.3709677 0.0395726), wk = 0.0025510 k( 316) = ( 0.3790323 0.3790323 0.0255440), wk = 0.0025510 k( 317) = ( 0.3870968 0.3870968 0.0115156), wk = 0.0025510 k( 318) = ( 0.3951613 0.3951613 -0.0025129), wk = 0.0025510 k( 319) = ( 0.4032258 0.4032258 -0.0165414), wk = 0.0025510 k( 320) = ( 0.4112903 0.4112903 -0.0305699), wk = 0.0025510 k( 321) = ( 0.4193548 0.4193548 -0.0445984), wk = 0.0025510 k( 322) = ( 0.4274193 0.4274193 -0.0586269), wk = 0.0025510 k( 323) = ( 0.4354839 0.4354839 -0.0726554), wk = 0.0025510 k( 324) = ( 0.4435484 0.4435484 -0.0866839), wk = 0.0025510 k( 325) = ( 0.4516129 0.4516129 -0.1007124), wk = 0.0025510 k( 326) = ( 0.4596774 0.4596774 -0.1147409), wk = 0.0025510 k( 327) = ( 0.4677419 0.4677419 -0.1287694), wk = 0.0025510 k( 328) = ( 0.4758064 0.4758064 -0.1427979), wk = 0.0025510 k( 329) = ( 0.4838710 0.4838710 -0.1568264), wk = 0.0025510 k( 330) = ( 0.4919355 0.4919355 -0.1708549), wk = 0.0025510 k( 331) = ( 0.5000000 0.5000000 -0.1848834), wk = 0.0025510 k( 332) = ( 0.5000000 0.5000000 -0.1848834), wk = 0.0025510 k( 333) = ( 0.5000000 0.5000000 -0.1938867), wk = 0.0025510 k( 334) = ( 0.5000000 0.5000000 -0.2028901), wk = 0.0025510 k( 335) = ( 0.5000000 0.5000000 -0.2118934), wk = 0.0025510 k( 336) = ( 0.5000000 0.5000000 -0.2208967), wk = 0.0025510 k( 337) = ( 0.5000000 0.5000000 -0.2299001), wk = 0.0025510 k( 338) = ( 0.5000000 0.5000000 -0.2389034), wk = 0.0025510 k( 339) = ( 0.5000000 0.5000000 -0.2479067), wk = 0.0025510 k( 340) = ( 0.5000000 0.5000000 -0.2569100), wk = 0.0025510 k( 341) = ( 0.5000000 0.5000000 -0.2659134), wk = 0.0025510 k( 342) = ( 0.5000000 0.5000000 -0.2749167), wk = 0.0025510 k( 343) = ( 0.5000000 0.5000000 -0.2839200), wk = 0.0025510 k( 344) = ( 0.5000000 0.5000000 -0.2929234), wk = 0.0025510 k( 345) = ( 0.5000000 0.5000000 -0.3019267), wk = 0.0025510 k( 346) = ( 0.5000000 0.5000000 -0.3109300), wk = 0.0025510 k( 347) = ( 0.5000000 0.5000000 -0.3199334), wk = 0.0025510 k( 348) = ( 0.5000000 0.5000000 -0.3289367), wk = 0.0025510 k( 349) = ( 0.5000000 0.5000000 -0.3379400), wk = 0.0025510 k( 350) = ( 0.5000000 0.5000000 -0.3469434), wk = 0.0025510 k( 351) = ( 0.5000000 0.5000000 -0.3559467), wk = 0.0025510 k( 352) = ( 0.5000000 0.5000000 -0.3649500), wk = 0.0025510 k( 353) = ( 0.5000000 0.5000000 -0.3739534), wk = 0.0025510 k( 354) = ( 0.5000000 0.5000000 -0.3829567), wk = 0.0025510 k( 355) = ( 0.5000000 0.5000000 -0.3919600), wk = 0.0025510 k( 356) = ( 0.5000000 0.5000000 -0.4009634), wk = 0.0025510 k( 357) = ( 0.5000000 0.5000000 -0.4099667), wk = 0.0025510 k( 358) = ( 0.5000000 0.5000000 -0.4189700), wk = 0.0025510 k( 359) = ( 0.5000000 0.5000000 -0.4279733), wk = 0.0025510 k( 360) = ( 0.5000000 0.5000000 -0.4369767), wk = 0.0025510 k( 361) = ( 0.5000000 0.5000000 -0.4459800), wk = 0.0025510 k( 362) = ( 0.5000000 0.5000000 -0.4549833), wk = 0.0025510 k( 363) = ( 0.5000000 0.5000000 -0.4639867), wk = 0.0025510 k( 364) = ( 0.5000000 0.5000000 -0.4729900), wk = 0.0025510 k( 365) = ( 0.5000000 0.5000000 -0.4819933), wk = 0.0025510 k( 366) = ( 0.5000000 0.5000000 -0.4909967), wk = 0.0025510 k( 367) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0025510 k( 368) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0025510 k( 369) = ( 0.0104167 0.0104167 0.4895833), wk = 0.0025510 k( 370) = ( 0.0208333 0.0208333 0.4791667), wk = 0.0025510 k( 371) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0025510 k( 372) = ( 0.0416667 0.0416667 0.4583333), wk = 0.0025510 k( 373) = ( 0.0520833 0.0520833 0.4479167), wk = 0.0025510 k( 374) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0025510 k( 375) = ( 0.0729167 0.0729167 0.4270833), wk = 0.0025510 k( 376) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0025510 k( 377) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0025510 k( 378) = ( 0.1041667 0.1041667 0.3958333), wk = 0.0025510 k( 379) = ( 0.1145833 0.1145833 0.3854167), wk = 0.0025510 k( 380) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0025510 k( 381) = ( 0.1354167 0.1354167 0.3645833), wk = 0.0025510 k( 382) = ( 0.1458333 0.1458333 0.3541667), wk = 0.0025510 k( 383) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0025510 k( 384) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0025510 k( 385) = ( 0.1770833 0.1770833 0.3229167), wk = 0.0025510 k( 386) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0025510 k( 387) = ( 0.1979167 0.1979167 0.3020833), wk = 0.0025510 k( 388) = ( 0.2083333 0.2083333 0.2916667), wk = 0.0025510 k( 389) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0025510 k( 390) = ( 0.2291667 0.2291667 0.2708333), wk = 0.0025510 k( 391) = ( 0.2395833 0.2395833 0.2604167), wk = 0.0025510 k( 392) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025510 Dense grid: 38581 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 13715 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 94, 26) NL pseudopotentials 0.04 Mb ( 47, 62) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1073) G-vector shells 0.00 Mb ( 484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 94, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./SrC2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.8 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.5 secs Computing kpt #: 10 total cpu time spent up to now is 4.6 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 4.8 secs Computing kpt #: 13 total cpu time spent up to now is 5.0 secs Computing kpt #: 14 total cpu time spent up to now is 5.1 secs Computing kpt #: 15 total cpu time spent up to now is 5.2 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.4 secs Computing kpt #: 18 total cpu time spent up to now is 5.5 secs Computing kpt #: 19 total cpu time spent up to now is 5.7 secs Computing kpt #: 20 total cpu time spent up to now is 5.8 secs Computing kpt #: 21 total cpu time spent up to now is 5.9 secs Computing kpt #: 22 total cpu time spent up to now is 6.0 secs Computing kpt #: 23 total cpu time spent up to now is 6.1 secs Computing kpt #: 24 total cpu time spent up to now is 6.3 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.6 secs Computing kpt #: 28 total cpu time spent up to now is 6.7 secs Computing kpt #: 29 total cpu time spent up to now is 6.9 secs Computing kpt #: 30 total cpu time spent up 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62 total cpu time spent up to now is 11.7 secs Computing kpt #: 63 total cpu time spent up to now is 11.8 secs Computing kpt #: 64 total cpu time spent up to now is 12.0 secs Computing kpt #: 65 total cpu time spent up to now is 12.1 secs Computing kpt #: 66 total cpu time spent up to now is 12.2 secs Computing kpt #: 67 total cpu time spent up to now is 12.4 secs Computing kpt #: 68 total cpu time spent up to now is 12.5 secs Computing kpt #: 69 total cpu time spent up to now is 12.6 secs Computing kpt #: 70 total cpu time spent up to now is 12.8 secs Computing kpt #: 71 total cpu time spent up to now is 12.9 secs Computing kpt #: 72 total cpu time spent up to now is 13.0 secs Computing kpt #: 73 total cpu time spent up to now is 13.2 secs Computing kpt #: 74 total cpu time spent up to now is 13.3 secs Computing kpt #: 75 total cpu time spent up to now is 13.4 secs Computing kpt #: 76 total cpu time spent up to now is 13.5 secs Computing kpt #: 77 total cpu time spent up to now is 13.6 secs Computing kpt #: 78 total cpu time spent up to now is 13.8 secs Computing kpt #: 79 total cpu time spent up to now is 13.9 secs Computing kpt #: 80 total cpu time spent up to now is 14.0 secs Computing kpt #: 81 total cpu time spent up to now is 14.1 secs Computing kpt #: 82 total cpu time spent up to now is 14.2 secs Computing kpt #: 83 total cpu time spent up to now is 14.3 secs Computing kpt #: 84 total cpu time spent up to now is 14.5 secs Computing kpt #: 85 total cpu time spent up to now is 14.6 secs Computing kpt #: 86 total cpu time spent up to now is 14.7 secs Computing kpt #: 87 total cpu time spent up to now is 14.8 secs Computing kpt #: 88 total cpu time spent up to now is 15.0 secs Computing kpt #: 89 total cpu time spent up to now is 15.1 secs Computing kpt #: 90 total cpu time spent up to now is 15.2 secs Computing kpt #: 91 total cpu time spent up to now is 15.3 secs Computing kpt #: 92 total cpu time spent up to now is 15.4 secs Computing kpt #: 93 total cpu 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total cpu time spent up to now is 30.8 secs Computing kpt #: 217 total cpu time spent up to now is 30.9 secs Computing kpt #: 218 total cpu time spent up to now is 31.1 secs Computing kpt #: 219 total cpu time spent up to now is 31.2 secs Computing kpt #: 220 total cpu time spent up to now is 31.3 secs Computing kpt #: 221 total cpu time spent up to now is 31.4 secs Computing kpt #: 222 total cpu time spent up to now is 31.6 secs Computing kpt #: 223 total cpu time spent up to now is 31.7 secs Computing kpt #: 224 total cpu time spent up to now is 31.8 secs Computing kpt #: 225 total cpu time spent up to now is 31.9 secs Computing kpt #: 226 total cpu time spent up to now is 32.1 secs Computing kpt #: 227 total cpu time spent up to now is 32.2 secs Computing kpt #: 228 total cpu time spent up to now is 32.3 secs Computing kpt #: 229 total cpu time spent up to now is 32.5 secs Computing kpt #: 230 total cpu time spent up to now is 32.6 secs Computing kpt #: 231 total cpu time spent up to now is 32.8 secs Computing kpt #: 232 total cpu time spent up to now is 33.0 secs Computing kpt #: 233 total cpu time spent up to now is 33.1 secs Computing kpt #: 234 total cpu time spent up to now is 33.2 secs Computing kpt #: 235 total cpu time spent up to now is 33.4 secs Computing kpt #: 236 total cpu time spent up to now is 33.5 secs Computing kpt #: 237 total cpu time spent up to now is 33.6 secs Computing kpt #: 238 total cpu time spent up to now is 33.8 secs Computing kpt #: 239 total cpu time spent up to now is 33.9 secs Computing kpt #: 240 total cpu time spent up to now is 34.0 secs Computing kpt #: 241 total cpu time spent up to now is 34.1 secs Computing kpt #: 242 total cpu time spent up to now is 34.3 secs Computing kpt #: 243 total cpu time spent up to now is 34.4 secs Computing kpt #: 244 total cpu time spent up to now is 34.5 secs Computing kpt #: 245 total cpu time spent up to now is 34.6 secs Computing kpt #: 246 total cpu time spent up to now is 34.7 secs Computing kpt #: 247 total cpu time spent up to now is 34.9 secs Computing kpt #: 248 total cpu time spent up to now is 35.0 secs Computing kpt #: 249 total cpu time spent up to now is 35.1 secs Computing kpt #: 250 total cpu time spent up to now is 35.2 secs Computing kpt #: 251 total cpu time spent up to now is 35.4 secs Computing kpt #: 252 total cpu time spent up to now is 35.5 secs Computing kpt #: 253 total cpu time spent up to now is 35.6 secs Computing kpt #: 254 total cpu time spent up to now is 35.7 secs Computing kpt #: 255 total cpu time spent up to now is 35.9 secs Computing kpt #: 256 total cpu time spent up to now is 36.0 secs Computing kpt #: 257 total cpu time spent up to now is 36.1 secs Computing kpt #: 258 total cpu time spent up to now is 36.3 secs Computing kpt #: 259 total cpu time spent up to now is 36.4 secs Computing kpt #: 260 total cpu time spent up to now is 36.5 secs Computing kpt #: 261 total cpu time spent up to now is 36.6 secs Computing kpt #: 262 total cpu time spent up to now is 36.8 secs Computing kpt #: 263 total cpu time spent up to now is 36.9 secs Computing kpt #: 264 total cpu time spent up to now is 37.0 secs Computing kpt #: 265 total cpu time spent up to now is 37.2 secs Computing kpt #: 266 total cpu time spent up to now is 37.3 secs Computing kpt #: 267 total cpu time spent up to now is 37.4 secs Computing kpt #: 268 total cpu time spent up to now is 37.6 secs Computing kpt #: 269 total cpu time spent up to now is 37.7 secs Computing kpt #: 270 total cpu time spent up to now is 37.8 secs Computing kpt #: 271 total cpu time spent up to now is 38.0 secs Computing kpt #: 272 total cpu time spent up to now is 38.1 secs Computing kpt #: 273 total cpu time spent up to now is 38.2 secs Computing kpt #: 274 total cpu time spent up to now is 38.4 secs Computing kpt #: 275 total cpu time spent up to now is 38.5 secs Computing kpt #: 276 total cpu time spent up to now is 38.6 secs Computing kpt #: 277 total cpu time spent up to now is 38.8 secs Computing kpt #: 278 total cpu time spent up to now is 38.9 secs Computing kpt #: 279 total cpu time spent up to now is 39.0 secs Computing kpt #: 280 total cpu time spent up to now is 39.2 secs Computing kpt #: 281 total cpu time spent up to now is 39.3 secs Computing kpt #: 282 total cpu time spent up to now is 39.4 secs Computing kpt #: 283 total cpu time spent up to now is 39.5 secs Computing kpt #: 284 total cpu time spent up to now is 39.7 secs Computing kpt #: 285 total cpu time spent up to now is 39.8 secs Computing kpt #: 286 total cpu time spent up to now is 39.9 secs Computing kpt #: 287 total cpu time spent up to now is 40.1 secs Computing kpt #: 288 total cpu time spent up to now is 40.2 secs Computing kpt #: 289 total cpu time spent up to now is 40.3 secs Computing kpt #: 290 total cpu time spent up to now is 40.5 secs Computing kpt #: 291 total cpu time spent up to now is 40.6 secs Computing kpt #: 292 total cpu time spent up to now is 40.8 secs Computing kpt #: 293 total cpu time spent up to now is 40.9 secs Computing kpt #: 294 total cpu time spent up to now is 41.0 secs Computing kpt #: 295 total cpu time spent up to now is 41.2 secs Computing kpt #: 296 total cpu time spent up to now is 41.3 secs Computing kpt #: 297 total cpu time spent up to now is 41.4 secs Computing kpt #: 298 total cpu time spent up to now is 41.5 secs Computing kpt #: 299 total cpu time spent up to now is 41.7 secs Computing kpt #: 300 total cpu time spent up to now is 41.8 secs Computing kpt #: 301 total cpu time spent up to now is 41.9 secs Computing kpt #: 302 total cpu time spent up to now is 42.0 secs Computing kpt #: 303 total cpu time spent up to now is 42.2 secs Computing kpt #: 304 total cpu time spent up to now is 42.3 secs Computing kpt #: 305 total cpu time spent up to now is 42.4 secs Computing kpt #: 306 total cpu time spent up to now is 42.6 secs Computing kpt #: 307 total cpu time spent up to now is 42.7 secs Computing kpt #: 308 total cpu time spent up to now is 42.8 secs Computing kpt #: 309 total cpu time spent up to now is 43.0 secs Computing kpt #: 310 total cpu time spent up to now is 43.1 secs Computing kpt #: 311 total cpu time spent up to now is 43.2 secs Computing kpt #: 312 total cpu time spent up to now is 43.4 secs Computing kpt #: 313 total cpu time spent up to now is 43.5 secs Computing kpt #: 314 total cpu time spent up to now is 43.6 secs Computing kpt #: 315 total cpu time spent up to now is 43.8 secs Computing kpt #: 316 total cpu time spent up to now is 43.9 secs Computing kpt #: 317 total cpu time spent up to now is 44.0 secs Computing kpt #: 318 total cpu time spent up to now is 44.2 secs Computing kpt #: 319 total cpu time spent up to now is 44.3 secs Computing kpt #: 320 total cpu time spent up to now is 44.4 secs Computing kpt #: 321 total cpu time spent up to now is 44.5 secs Computing kpt #: 322 total cpu time spent up to now is 44.7 secs Computing kpt #: 323 total cpu time spent up to now is 44.8 secs Computing kpt #: 324 total cpu time spent up to now is 44.9 secs Computing kpt #: 325 total cpu time spent up to now is 45.0 secs Computing kpt #: 326 total cpu time spent up to now is 45.2 secs Computing kpt #: 327 total cpu time spent up to now is 45.3 secs Computing kpt #: 328 total cpu time spent up to now is 45.4 secs Computing kpt #: 329 total cpu time spent up to now is 45.5 secs Computing kpt #: 330 total cpu time spent up to now is 45.6 secs Computing kpt #: 331 total cpu time spent up to now is 45.7 secs Computing kpt #: 332 total cpu time spent up to now is 45.9 secs Computing kpt #: 333 total cpu time spent up to now is 46.0 secs Computing kpt #: 334 total cpu time spent up to now is 46.1 secs Computing kpt #: 335 total cpu time spent up to now is 46.2 secs Computing kpt #: 336 total cpu time spent up to now is 46.3 secs Computing kpt #: 337 total cpu time spent up to now is 46.4 secs Computing kpt #: 338 total cpu time spent up to now is 46.5 secs Computing kpt #: 339 total cpu time spent up to now is 46.7 secs Computing kpt #: 340 total cpu time spent up to now is 46.8 secs Computing kpt #: 341 total cpu time spent up to now is 46.9 secs Computing kpt #: 342 total cpu time spent up to now is 47.0 secs Computing kpt #: 343 total cpu time spent up to now is 47.1 secs Computing kpt #: 344 total cpu time spent up to now is 47.2 secs Computing kpt #: 345 total cpu time spent up to now is 47.3 secs Computing kpt #: 346 total cpu time spent up to now is 47.4 secs Computing kpt #: 347 total cpu time spent up to now is 47.6 secs Computing kpt #: 348 total cpu time spent up to now is 47.7 secs Computing kpt #: 349 total cpu time spent up to now is 47.8 secs Computing kpt #: 350 total cpu time spent up to now is 47.9 secs Computing kpt #: 351 total cpu time spent up to now is 48.0 secs Computing kpt #: 352 total cpu time spent up to now is 48.1 secs Computing kpt #: 353 total cpu time spent up to now is 48.3 secs Computing kpt #: 354 total cpu time spent up to now is 48.4 secs Computing kpt #: 355 total cpu time spent up to now is 48.5 secs Computing kpt #: 356 total cpu time spent up to now is 48.6 secs Computing kpt #: 357 total cpu time spent up to now is 48.8 secs Computing kpt #: 358 total cpu time spent up to now is 48.9 secs Computing kpt #: 359 total cpu time spent up to now is 49.0 secs Computing kpt #: 360 total cpu time spent up to now is 49.1 secs Computing kpt #: 361 total cpu time spent up to now is 49.3 secs Computing kpt #: 362 total cpu time spent up to now is 49.4 secs Computing kpt #: 363 total cpu time spent up to now is 49.5 secs Computing kpt #: 364 total cpu time spent up to now is 49.7 secs Computing kpt #: 365 total cpu time spent up to now is 49.8 secs Computing kpt #: 366 total cpu time spent up to now is 50.0 secs Computing kpt #: 367 total cpu time spent up to now is 50.1 secs Computing kpt #: 368 total cpu time spent up to now is 50.2 secs Computing kpt #: 369 total cpu time spent up to now is 50.4 secs Computing kpt #: 370 total cpu time spent up to now is 50.5 secs Computing kpt #: 371 total cpu time spent up to now is 50.7 secs Computing kpt #: 372 total cpu time spent up to now is 50.8 secs Computing kpt #: 373 total cpu time spent up to now is 50.9 secs Computing kpt #: 374 total cpu time spent up to now is 51.1 secs Computing kpt #: 375 total cpu time spent up to now is 51.2 secs Computing kpt #: 376 total cpu time spent up to now is 51.3 secs Computing kpt #: 377 total cpu time spent up to now is 51.5 secs Computing kpt #: 378 total cpu time spent up to now is 51.6 secs Computing kpt #: 379 total cpu time spent up to now is 51.8 secs Computing kpt #: 380 total cpu time spent up to now is 51.9 secs Computing kpt #: 381 total cpu time spent up to now is 52.0 secs Computing kpt #: 382 total cpu time spent up to now is 52.5 secs Computing kpt #: 383 total cpu time spent up to now is 52.7 secs Computing kpt #: 384 total cpu time spent up to now is 52.8 secs Computing kpt #: 385 total cpu time spent up to now is 52.9 secs Computing kpt #: 386 total cpu time spent up to now is 53.0 secs Computing kpt #: 387 total cpu time spent up to now is 53.2 secs Computing kpt #: 388 total cpu time spent up to now is 53.3 secs Computing kpt #: 389 total cpu time spent up to now is 53.4 secs Computing kpt #: 390 total cpu time spent up to now is 53.5 secs Computing kpt #: 391 total cpu time spent up to now is 53.7 secs Computing kpt #: 392 total cpu time spent up to now is 53.8 secs ethr = 5.56E-08, avg # of iterations = 16.7 total cpu time spent up to now is 53.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -28.4873 -28.4873 -11.2275 -11.2275 -10.1130 -10.1130 -10.0281 -10.0281 -7.9651 -7.9651 2.6077 2.6077 2.6880 2.6880 3.6496 3.6496 3.6715 3.6715 8.5586 8.5586 8.5698 8.5698 9.4031 9.4031 10.1801 10.1801 k = 0.0000 0.0000 0.0142 ( 1677 PWs) bands (ev): -28.4872 -28.4872 -11.2277 -11.2277 -10.1134 -10.1134 -10.0283 -10.0283 -7.9643 -7.9643 2.6071 2.6071 2.6873 2.6873 3.6486 3.6486 3.6705 3.6705 8.5582 8.5582 8.5709 8.5709 9.4061 9.4061 10.1835 10.1835 k = 0.0000 0.0000 0.0284 ( 1681 PWs) bands (ev): -28.4872 -28.4872 -11.2283 -11.2283 -10.1146 -10.1146 -10.0288 -10.0288 -7.9616 -7.9616 2.6053 2.6053 2.6851 2.6851 3.6458 3.6458 3.6678 3.6678 8.5527 8.5527 8.5788 8.5788 9.4151 9.4151 10.1937 10.1937 k = 0.0000 0.0000 0.0426 ( 1691 PWs) bands (ev): -28.4871 -28.4871 -11.2293 -11.2293 -10.1166 -10.1166 -10.0295 -10.0295 -7.9573 -7.9573 2.6022 2.6022 2.6816 2.6816 3.6409 3.6409 3.6636 3.6636 8.5407 8.5407 8.5947 8.5947 9.4301 9.4301 10.2103 10.2103 k = 0.0000 0.0000 0.0568 ( 1691 PWs) bands (ev): -28.4869 -28.4869 -11.2306 -11.2306 -10.1195 -10.1195 -10.0306 -10.0306 -7.9514 -7.9514 2.5978 2.5978 2.6767 2.6767 3.6338 3.6338 3.6584 3.6584 8.5234 8.5234 8.6177 8.6177 9.4510 9.4510 10.2330 10.2330 k = 0.0000 0.0000 0.0710 ( 1695 PWs) bands (ev): -28.4867 -28.4867 -11.2323 -11.2323 -10.1231 -10.1231 -10.0319 -10.0319 -7.9439 -7.9439 2.5921 2.5921 2.6704 2.6704 3.6245 3.6245 3.6525 3.6525 8.5012 8.5012 8.6474 8.6474 9.4778 9.4778 10.2614 10.2614 k = 0.0000 0.0000 0.0852 ( 1691 PWs) bands (ev): -28.4865 -28.4865 -11.2343 -11.2343 -10.1274 -10.1274 -10.0335 -10.0335 -7.9349 -7.9349 2.5849 2.5849 2.6630 2.6630 3.6135 3.6135 3.6461 3.6461 8.4746 8.4746 8.6835 8.6835 9.5104 9.5104 10.2946 10.2946 k = 0.0000 0.0000 0.0994 ( 1703 PWs) bands (ev): -28.4862 -28.4862 -11.2367 -11.2367 -10.1325 -10.1325 -10.0352 -10.0352 -7.9245 -7.9245 2.5762 2.5762 2.6543 2.6543 3.6013 3.6013 3.6390 3.6390 8.4437 8.4437 8.7259 8.7259 9.5487 9.5487 10.3321 10.3321 k = 0.0000 0.0000 0.1136 ( 1707 PWs) bands (ev): -28.4859 -28.4859 -11.2394 -11.2394 -10.1382 -10.1382 -10.0371 -10.0371 -7.9130 -7.9130 2.5659 2.5659 2.6445 2.6445 3.5884 3.5884 3.6315 3.6315 8.4090 8.4090 8.7746 8.7746 9.5925 9.5925 10.3731 10.3731 k = 0.0000 0.0000 0.1278 ( 1709 PWs) bands (ev): -28.4856 -28.4856 -11.2424 -11.2424 -10.1445 -10.1445 -10.0391 -10.0391 -7.9005 -7.9005 2.5541 2.5541 2.6338 2.6338 3.5753 3.5753 3.6233 3.6233 8.3707 8.3707 8.8293 8.8293 9.6418 9.6418 10.4168 10.4168 k = 0.0000 0.0000 0.1420 ( 1709 PWs) bands (ev): -28.4852 -28.4852 -11.2457 -11.2457 -10.1513 -10.1513 -10.0413 -10.0413 -7.8870 -7.8870 2.5407 2.5407 2.6222 2.6222 3.5626 3.5626 3.6147 3.6147 8.3292 8.3292 8.8900 8.8900 9.6964 9.6964 10.4626 10.4626 k = 0.0000 0.0000 0.1562 ( 1705 PWs) bands (ev): -28.4848 -28.4848 -11.2492 -11.2492 -10.1586 -10.1586 -10.0435 -10.0435 -7.8729 -7.8729 2.5258 2.5258 2.6098 2.6098 3.5509 3.5509 3.6056 3.6056 8.2847 8.2847 8.9565 8.9565 9.7562 9.7562 10.5099 10.5099 k = 0.0000 0.0000 0.1704 ( 1705 PWs) bands (ev): -28.4844 -28.4844 -11.2530 -11.2530 -10.1662 -10.1662 -10.0459 -10.0459 -7.8582 -7.8582 2.5094 2.5094 2.5967 2.5967 3.5405 3.5405 3.5961 3.5961 8.2377 8.2377 9.0285 9.0285 9.8209 9.8209 10.5580 10.5580 k = 0.0000 0.0000 0.1846 ( 1713 PWs) bands (ev): -28.4839 -28.4839 -11.2569 -11.2569 -10.1741 -10.1741 -10.0483 -10.0483 -7.8432 -7.8432 2.4917 2.4917 2.5831 2.5831 3.5316 3.5316 3.5862 3.5862 8.1884 8.1884 9.1059 9.1059 9.8905 9.8905 10.6066 10.6066 k = 0.0000 0.0000 0.1988 ( 1721 PWs) bands (ev): -28.4834 -28.4834 -11.2611 -11.2611 -10.1823 -10.1823 -10.0508 -10.0508 -7.8281 -7.8281 2.4730 2.4730 2.5689 2.5689 3.5248 3.5248 3.5761 3.5761 8.1373 8.1373 9.1886 9.1886 9.9646 9.9646 10.6554 10.6554 k = 0.0000 0.0000 0.2130 ( 1721 PWs) bands (ev): -28.4829 -28.4829 -11.2654 -11.2654 -10.1905 -10.1905 -10.0533 -10.0533 -7.8129 -7.8129 2.4534 2.4534 2.5545 2.5545 3.5200 3.5200 3.5659 3.5659 8.0846 8.0846 9.2763 9.2763 10.0432 10.0432 10.7042 10.7042 k = 0.0000 0.0000 0.2272 ( 1729 PWs) bands (ev): -28.4823 -28.4823 -11.2698 -11.2698 -10.1989 -10.1989 -10.0559 -10.0559 -7.7980 -7.7980 2.4334 2.4334 2.5397 2.5397 3.5173 3.5173 3.5555 3.5555 8.0306 8.0306 9.3688 9.3688 10.1261 10.1261 10.7529 10.7529 k = 0.0000 0.0000 0.2414 ( 1729 PWs) bands (ev): -28.4817 -28.4817 -11.2743 -11.2743 -10.2072 -10.2072 -10.0586 -10.0586 -7.7834 -7.7834 2.4132 2.4132 2.5249 2.5249 3.5168 3.5168 3.5452 3.5452 7.9756 7.9756 9.4660 9.4660 10.2130 10.2130 10.8014 10.8014 k = 0.0000 0.0000 0.2556 ( 1721 PWs) bands (ev): -28.4811 -28.4811 -11.2788 -11.2788 -10.2154 -10.2154 -10.0613 -10.0613 -7.7693 -7.7693 2.3934 2.3934 2.5100 2.5100 3.5179 3.5179 3.5355 3.5355 7.9199 7.9199 9.5676 9.5676 10.3037 10.3037 10.8497 10.8497 k = 0.0000 0.0000 0.2698 ( 1725 PWs) bands (ev): -28.4805 -28.4805 -11.2834 -11.2834 -10.2235 -10.2235 -10.0641 -10.0641 -7.7559 -7.7559 2.3741 2.3741 2.4951 2.4951 3.5180 3.5180 3.5291 3.5291 7.8636 7.8636 9.6733 9.6733 10.3980 10.3980 10.8978 10.8978 k = 0.0000 0.0000 0.2840 ( 1723 PWs) bands (ev): -28.4799 -28.4799 -11.2880 -11.2880 -10.2313 -10.2313 -10.0668 -10.0668 -7.7433 -7.7433 2.3558 2.3558 2.4803 2.4803 3.5111 3.5111 3.5317 3.5317 7.8072 7.8072 9.7830 9.7830 10.4956 10.4956 10.9459 10.9459 k = 0.0000 0.0000 0.2982 ( 1727 PWs) bands (ev): -28.4792 -28.4792 -11.2926 -11.2926 -10.2390 -10.2390 -10.0696 -10.0696 -7.7316 -7.7316 2.3388 2.3388 2.4658 2.4658 3.5017 3.5017 3.5390 3.5390 7.7507 7.7507 9.8964 9.8964 10.5964 10.5964 10.9939 10.9939 k = 0.0000 0.0000 0.3124 ( 1723 PWs) bands (ev): -28.4785 -28.4785 -11.2971 -11.2971 -10.2463 -10.2463 -10.0725 -10.0725 -7.7210 -7.7210 2.3236 2.3236 2.4515 2.4515 3.4921 3.4921 3.5485 3.5485 7.6944 7.6944 10.0134 10.0134 10.7000 10.7000 11.0419 11.0419 k = 0.0000 0.0000 0.3266 ( 1723 PWs) bands (ev): -28.4779 -28.4779 -11.3015 -11.3015 -10.2533 -10.2533 -10.0753 -10.0753 -7.7115 -7.7115 2.3103 2.3103 2.4375 2.4375 3.4826 3.4826 3.5598 3.5598 7.6384 7.6384 10.1334 10.1334 10.8063 10.8063 11.0900 11.0900 k = 0.0000 0.0000 0.3408 ( 1723 PWs) bands (ev): -28.4772 -28.4772 -11.3058 -11.3058 -10.2600 -10.2600 -10.0782 -10.0782 -7.7033 -7.7033 2.2993 2.2993 2.4239 2.4239 3.4734 3.4734 3.5725 3.5725 7.5831 7.5831 10.2562 10.2562 10.9149 10.9149 11.1382 11.1382 k = 0.0000 0.0000 0.3550 ( 1723 PWs) bands (ev): -28.4765 -28.4765 -11.3100 -11.3100 -10.2663 -10.2663 -10.0810 -10.0810 -7.6964 -7.6964 2.2907 2.2907 2.4108 2.4108 3.4645 3.4645 3.5866 3.5866 7.5284 7.5284 10.3816 10.3816 11.0254 11.0254 11.1865 11.1865 k = 0.0000 0.0000 0.3692 ( 1717 PWs) bands (ev): -28.4758 -28.4758 -11.3141 -11.3141 -10.2722 -10.2722 -10.0838 -10.0838 -7.6908 -7.6908 2.2848 2.2848 2.3982 2.3982 3.4560 3.4560 3.6018 3.6018 7.4745 7.4745 10.5090 10.5090 11.1375 11.1375 11.2353 11.2353 k = 0.0000 0.0000 0.3834 ( 1713 PWs) bands (ev): -28.4751 -28.4751 -11.3180 -11.3180 -10.2776 -10.2776 -10.0866 -10.0866 -7.6866 -7.6866 2.2816 2.2816 2.3861 2.3861 3.4479 3.4479 3.6180 3.6180 7.4217 7.4217 10.6380 10.6380 11.2491 11.2491 11.2862 11.2862 k = 0.0000 0.0000 0.3976 ( 1717 PWs) bands (ev): -28.4744 -28.4744 -11.3218 -11.3218 -10.2827 -10.2827 -10.0894 -10.0894 -7.6838 -7.6838 2.2812 2.2812 2.3745 2.3745 3.4402 3.4402 3.6350 3.6350 7.3699 7.3699 10.7678 10.7678 11.3275 11.3275 11.3715 11.3715 k = 0.0000 0.0000 0.4118 ( 1715 PWs) bands (ev): -28.4737 -28.4737 -11.3253 -11.3253 -10.2872 -10.2872 -10.0921 -10.0921 -7.6824 -7.6824 2.2836 2.2836 2.3636 2.3636 3.4329 3.4329 3.6527 3.6527 7.3194 7.3194 10.8977 10.8977 11.3778 11.3778 11.4858 11.4858 k = 0.0000 0.0000 0.4260 ( 1715 PWs) bands (ev): -28.4730 -28.4730 -11.3287 -11.3287 -10.2914 -10.2914 -10.0948 -10.0948 -7.6823 -7.6823 2.2888 2.2888 2.3534 2.3534 3.4260 3.4260 3.6709 3.6709 7.2702 7.2702 11.0266 11.0266 11.4266 11.4266 11.6020 11.6020 k = 0.0000 0.0000 0.4402 ( 1715 PWs) bands (ev): -28.4723 -28.4723 -11.3318 -11.3318 -10.2951 -10.2951 -10.0974 -10.0974 -7.6836 -7.6836 2.2966 2.2966 2.3442 2.3442 3.4197 3.4197 3.6894 3.6894 7.2224 7.2224 11.1527 11.1527 11.4749 11.4749 11.7187 11.7187 k = 0.0000 0.0000 0.4544 ( 1715 PWs) bands (ev): -28.4716 -28.4716 -11.3348 -11.3348 -10.2984 -10.2984 -10.0999 -10.0999 -7.6861 -7.6861 2.3061 2.3061 2.3364 2.3364 3.4137 3.4137 3.7082 3.7082 7.1762 7.1762 11.2736 11.2736 11.5228 11.5228 11.8353 11.8353 k = 0.0000 0.0000 0.4686 ( 1715 PWs) bands (ev): -28.4709 -28.4709 -11.3375 -11.3375 -10.3013 -10.3013 -10.1024 -10.1024 -7.6898 -7.6898 2.3138 2.3138 2.3339 2.3339 3.4083 3.4083 3.7271 3.7271 7.1315 7.1315 11.3856 11.3856 11.5703 11.5703 11.9513 11.9513 k = 0.0000 0.0000 0.4828 ( 1711 PWs) bands (ev): -28.4703 -28.4703 -11.3401 -11.3401 -10.3037 -10.3037 -10.1048 -10.1048 -7.6946 -7.6946 2.3121 2.3121 2.3437 2.3437 3.4032 3.4032 3.7460 3.7460 7.0885 7.0885 11.4833 11.4833 11.6172 11.6172 12.0662 12.0662 k = 0.0000 0.0000 0.4970 ( 1715 PWs) bands (ev): -28.4697 -28.4697 -11.3424 -11.3424 -10.3058 -10.3058 -10.1071 -10.1071 -7.7003 -7.7003 2.3062 2.3062 2.3606 2.3606 3.3986 3.3986 3.7647 3.7647 7.0472 7.0472 11.5595 11.5595 11.6633 11.6633 12.1795 12.1795 k = 0.0000 0.0000 0.5112 ( 1717 PWs) bands (ev): -28.4691 -28.4691 -11.3446 -11.3446 -10.3075 -10.3075 -10.1092 -10.1092 -7.7070 -7.7070 2.2999 2.2999 2.3806 2.3806 3.3944 3.3944 3.7832 3.7832 7.0078 7.0078 11.6079 11.6079 11.7085 11.7085 12.2905 12.2905 k = 0.0000 0.0000 0.5254 ( 1717 PWs) bands (ev): -28.4685 -28.4685 -11.3465 -11.3465 -10.3088 -10.3088 -10.1113 -10.1113 -7.7145 -7.7145 2.2938 2.2938 2.4027 2.4027 3.3906 3.3906 3.8012 3.8012 6.9701 6.9701 11.6268 11.6268 11.7524 11.7524 12.3987 12.3987 k = 0.0000 0.0000 0.5396 ( 1721 PWs) bands (ev): -28.4679 -28.4679 -11.3483 -11.3483 -10.3099 -10.3099 -10.1133 -10.1133 -7.7226 -7.7226 2.2881 2.2881 2.4264 2.4264 3.3871 3.3871 3.8188 3.8188 6.9345 6.9345 11.6206 11.6206 11.7950 11.7950 12.5040 12.5040 k = 0.0000 0.0000 0.5538 ( 1721 PWs) bands (ev): -28.4673 -28.4673 -11.3498 -11.3498 -10.3106 -10.3106 -10.1151 -10.1151 -7.7311 -7.7311 2.2829 2.2829 2.4514 2.4514 3.3841 3.3841 3.8357 3.8357 6.9007 6.9007 11.5973 11.5973 11.8359 11.8359 12.6071 12.6071 k = 0.0000 0.0000 0.5680 ( 1721 PWs) bands (ev): -28.4668 -28.4668 -11.3512 -11.3512 -10.3111 -10.3111 -10.1168 -10.1168 -7.7400 -7.7400 2.2781 2.2781 2.4773 2.4773 3.3813 3.3813 3.8520 3.8520 6.8690 6.8690 11.5637 11.5637 11.8750 11.8750 12.7075 12.7075 k = 0.0000 0.0000 0.5822 ( 1717 PWs) bands (ev): -28.4663 -28.4663 -11.3525 -11.3525 -10.3113 -10.3113 -10.1184 -10.1184 -7.7492 -7.7492 2.2738 2.2738 2.5038 2.5038 3.3790 3.3790 3.8675 3.8675 6.8393 6.8393 11.5249 11.5249 11.9118 11.9118 12.8039 12.8039 k = 0.0000 0.0000 0.5964 ( 1717 PWs) bands (ev): -28.4659 -28.4659 -11.3536 -11.3536 -10.3114 -10.3114 -10.1199 -10.1199 -7.7583 -7.7583 2.2699 2.2699 2.5304 2.5304 3.3769 3.3769 3.8821 3.8821 6.8116 6.8116 11.4841 11.4841 11.9461 11.9461 12.8952 12.8952 k = 0.0000 0.0000 0.6106 ( 1718 PWs) bands (ev): -28.4655 -28.4655 -11.3546 -11.3546 -10.3113 -10.3113 -10.1212 -10.1212 -7.7674 -7.7674 2.2665 2.2665 2.5567 2.5567 3.3750 3.3750 3.8957 3.8957 6.7861 6.7861 11.4434 11.4434 11.9775 11.9775 12.9810 12.9810 k = 0.0000 0.0000 0.6248 ( 1718 PWs) bands (ev): -28.4651 -28.4651 -11.3554 -11.3554 -10.3110 -10.3110 -10.1224 -10.1224 -7.7763 -7.7763 2.2634 2.2634 2.5825 2.5825 3.3735 3.3735 3.9083 3.9083 6.7627 6.7627 11.4040 11.4040 12.0058 12.0058 13.0609 13.0609 k = 0.0000 0.0000 0.6390 ( 1716 PWs) bands (ev): -28.4647 -28.4647 -11.3561 -11.3561 -10.3107 -10.3107 -10.1235 -10.1235 -7.7848 -7.7848 2.2607 2.2607 2.6072 2.6072 3.3721 3.3721 3.9199 3.9199 6.7414 6.7414 11.3670 11.3670 12.0308 12.0308 13.1343 13.1343 k = 0.0000 0.0000 0.6532 ( 1718 PWs) bands (ev): -28.4644 -28.4644 -11.3567 -11.3567 -10.3103 -10.3103 -10.1244 -10.1244 -7.7928 -7.7928 2.2584 2.2584 2.6306 2.6306 3.3710 3.3710 3.9303 3.9303 6.7223 6.7223 11.3328 11.3328 12.0522 12.0522 13.2008 13.2009 k = 0.0000 0.0000 0.6674 ( 1718 PWs) bands (ev): -28.4641 -28.4641 -11.3572 -11.3572 -10.3099 -10.3099 -10.1252 -10.1252 -7.8001 -7.8001 2.2564 2.2564 2.6522 2.6522 3.3700 3.3700 3.9396 3.9396 6.7055 6.7055 11.3019 11.3019 12.0700 12.0700 13.2599 13.2599 k = 0.0000 0.0000 0.6816 ( 1718 PWs) bands (ev): -28.4638 -28.4638 -11.3577 -11.3577 -10.3094 -10.3094 -10.1259 -10.1259 -7.8067 -7.8067 2.2547 2.2547 2.6717 2.6717 3.3692 3.3692 3.9476 3.9476 6.6908 6.6908 11.2746 11.2746 12.0844 12.0844 13.3092 13.3092 k = 0.0000 0.0000 0.6958 ( 1710 PWs) bands (ev): -28.4636 -28.4636 -11.3580 -11.3580 -10.3090 -10.3090 -10.1265 -10.1265 -7.8125 -7.8125 2.2533 2.2533 2.6888 2.6888 3.3686 3.3686 3.9545 3.9545 6.6784 6.6784 11.2513 11.2513 12.0955 12.0955 13.3322 13.3322 k = 0.0000 0.0000 0.7100 ( 1710 PWs) bands (ev): -28.4634 -28.4634 -11.3583 -11.3583 -10.3087 -10.3087 -10.1270 -10.1270 -7.8174 -7.8174 2.2521 2.2521 2.7033 2.7033 3.3681 3.3681 3.9601 3.9601 6.6682 6.6682 11.2320 11.2320 12.1037 12.1037 13.3250 13.3250 k = 0.0000 0.0000 0.7242 ( 1712 PWs) bands (ev): -28.4633 -28.4633 -11.3585 -11.3585 -10.3083 -10.3083 -10.1274 -10.1274 -7.8213 -7.8213 2.2513 2.2513 2.7147 2.7147 3.3677 3.3677 3.9645 3.9645 6.6603 6.6603 11.2168 11.2168 12.1094 12.1094 13.3166 13.3166 k = 0.0000 0.0000 0.7384 ( 1718 PWs) bands (ev): -28.4632 -28.4632 -11.3586 -11.3586 -10.3081 -10.3081 -10.1276 -10.1276 -7.8241 -7.8241 2.2507 2.2507 2.7230 2.7230 3.3675 3.3675 3.9675 3.9675 6.6546 6.6546 11.2058 11.2058 12.1131 12.1131 13.3108 13.3108 k = 0.0000 0.0000 0.7526 ( 1724 PWs) bands (ev): -28.4631 -28.4631 -11.3587 -11.3587 -10.3080 -10.3080 -10.1278 -10.1278 -7.8258 -7.8258 2.2503 2.2503 2.7280 2.7280 3.3673 3.3673 3.9694 3.9694 6.6512 6.6512 11.1992 11.1992 12.1152 12.1152 13.3076 13.3076 k = 0.0000 0.0000 0.7668 ( 1720 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1278 -10.1278 -7.8264 -7.8264 2.2502 2.2502 2.7298 2.7298 3.3673 3.3673 3.9700 3.9700 6.6501 6.6501 11.1971 11.1971 12.1158 12.1158 13.3066 13.3066 k = 0.0000 0.0000 0.7668 ( 1720 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1278 -10.1278 -7.8264 -7.8264 2.2502 2.2502 2.7298 2.7298 3.3673 3.3673 3.9700 3.9700 6.6501 6.6501 11.1971 11.1971 12.1158 12.1158 13.3066 13.3066 k =-0.0092 0.0107 0.7668 ( 1728 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3080 -10.3080 -10.1280 -10.1280 -7.8258 -7.8258 2.2487 2.2487 2.7300 2.7300 3.3641 3.3641 3.9717 3.9717 6.6542 6.6542 11.1978 11.1978 12.1190 12.1190 13.3058 13.3058 k =-0.0185 0.0215 0.7668 ( 1722 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3082 -10.3082 -10.1284 -10.1284 -7.8238 -7.8238 2.2444 2.2444 2.7307 2.7307 3.3551 3.3551 3.9768 3.9768 6.6667 6.6667 11.2000 11.2000 12.1283 12.1283 13.2821 13.2821 k =-0.0277 0.0322 0.7668 ( 1714 PWs) bands (ev): -28.4632 -28.4632 -11.3589 -11.3589 -10.3084 -10.3084 -10.1291 -10.1291 -7.8205 -7.8205 2.2372 2.2372 2.7320 2.7320 3.3403 3.3403 3.9849 3.9849 6.6874 6.6874 11.2037 11.2037 12.1435 12.1435 13.1892 13.1892 k =-0.0370 0.0430 0.7668 ( 1714 PWs) bands (ev): -28.4633 -28.4633 -11.3591 -11.3591 -10.3088 -10.3088 -10.1301 -10.1301 -7.8161 -7.8161 2.2274 2.2274 2.7337 2.7337 3.3204 3.3204 3.9955 3.9955 6.7162 6.7162 11.2088 11.2088 12.1638 12.1638 13.0910 13.0910 k =-0.0462 0.0537 0.7668 ( 1714 PWs) bands (ev): -28.4633 -28.4633 -11.3592 -11.3592 -10.3093 -10.3093 -10.1314 -10.1314 -7.8105 -7.8105 2.2149 2.2149 2.7359 2.7359 3.2961 3.2961 4.0083 4.0083 6.7529 6.7529 11.2154 11.2154 12.1885 12.1885 12.9898 12.9898 k =-0.0555 0.0645 0.7668 ( 1716 PWs) bands (ev): -28.4634 -28.4634 -11.3594 -11.3594 -10.3098 -10.3098 -10.1329 -10.1329 -7.8038 -7.8038 2.2000 2.2000 2.7386 2.7386 3.2680 3.2680 4.0228 4.0228 6.7975 6.7975 11.2234 11.2234 12.2163 12.2163 12.8855 12.8855 k =-0.0647 0.0752 0.7668 ( 1720 PWs) bands (ev): -28.4636 -28.4636 -11.3596 -11.3596 -10.3104 -10.3104 -10.1347 -10.1347 -7.7961 -7.7961 2.1829 2.1829 2.7419 2.7419 3.2368 3.2368 4.0386 4.0386 6.8496 6.8496 11.2327 11.2327 12.2457 12.2457 12.7783 12.7783 k =-0.0740 0.0860 0.7668 ( 1718 PWs) bands (ev): -28.4637 -28.4637 -11.3598 -11.3598 -10.3111 -10.3111 -10.1366 -10.1366 -7.7875 -7.7875 2.1637 2.1637 2.7457 2.7457 3.2033 3.2033 4.0553 4.0553 6.9091 6.9091 11.2435 11.2435 12.2752 12.2752 12.6682 12.6682 k =-0.0832 0.0967 0.7668 ( 1718 PWs) bands (ev): -28.4639 -28.4639 -11.3600 -11.3600 -10.3117 -10.3117 -10.1387 -10.1387 -7.7781 -7.7781 2.1427 2.1427 2.7501 2.7501 3.1679 3.1679 4.0727 4.0727 6.9756 6.9756 11.2557 11.2557 12.3027 12.3027 12.5556 12.5556 k =-0.0924 0.1075 0.7668 ( 1716 PWs) bands (ev): -28.4640 -28.4640 -11.3602 -11.3602 -10.3123 -10.3123 -10.1410 -10.1410 -7.7681 -7.7681 2.1201 2.1201 2.7549 2.7549 3.1313 3.1313 4.0907 4.0907 7.0490 7.0490 11.2692 11.2692 12.3255 12.3255 12.4412 12.4412 k =-0.1017 0.1182 0.7668 ( 1716 PWs) bands (ev): -28.4642 -28.4642 -11.3604 -11.3604 -10.3129 -10.3129 -10.1433 -10.1433 -7.7577 -7.7577 2.0961 2.0961 2.7604 2.7604 3.0939 3.0939 4.1089 4.1089 7.1290 7.1290 11.2840 11.2840 12.3114 12.3114 12.3561 12.3561 k =-0.1109 0.1290 0.7668 ( 1716 PWs) bands (ev): -28.4644 -28.4644 -11.3605 -11.3605 -10.3135 -10.3135 -10.1458 -10.1458 -7.7468 -7.7468 2.0709 2.0709 2.7664 2.7664 3.0562 3.0562 4.1275 4.1275 7.2152 7.2152 11.3001 11.3001 12.1972 12.1972 12.3620 12.3620 k =-0.1202 0.1397 0.7668 ( 1704 PWs) bands (ev): -28.4646 -28.4646 -11.3607 -11.3607 -10.3139 -10.3139 -10.1483 -10.1483 -7.7357 -7.7357 2.0448 2.0448 2.7731 2.7731 3.0189 3.0189 4.1462 4.1462 7.3075 7.3075 11.3174 11.3174 12.0749 12.0749 12.3667 12.3667 k =-0.1294 0.1505 0.7668 ( 1702 PWs) bands (ev): -28.4649 -28.4649 -11.3607 -11.3607 -10.3142 -10.3142 -10.1509 -10.1509 -7.7246 -7.7246 2.0180 2.0180 2.7803 2.7803 2.9821 2.9821 4.1650 4.1650 7.4055 7.4055 11.3359 11.3359 11.9500 11.9500 12.3647 12.3647 k =-0.1387 0.1612 0.7668 ( 1702 PWs) bands (ev): -28.4651 -28.4651 -11.3607 -11.3607 -10.3144 -10.3144 -10.1534 -10.1534 -7.7136 -7.7136 1.9906 1.9906 2.7881 2.7881 2.9465 2.9465 4.1838 4.1838 7.5090 7.5090 11.3556 11.3556 11.8232 11.8232 12.3558 12.3558 k =-0.1479 0.1720 0.7668 ( 1706 PWs) bands (ev): -28.4654 -28.4654 -11.3607 -11.3607 -10.3144 -10.3144 -10.1560 -10.1560 -7.7028 -7.7028 1.9628 1.9628 2.7965 2.7965 2.9123 2.9123 4.2028 4.2028 7.6177 7.6177 11.3764 11.3764 11.6948 11.6948 12.3408 12.3408 k =-0.1572 0.1827 0.7668 ( 1702 PWs) bands (ev): -28.4656 -28.4656 -11.3605 -11.3605 -10.3142 -10.3142 -10.1586 -10.1586 -7.6924 -7.6924 1.9349 1.9349 2.8053 2.8053 2.8802 2.8802 4.2217 4.2217 7.7314 7.7314 11.3981 11.3981 11.5651 11.5651 12.3203 12.3203 k =-0.1664 0.1935 0.7668 ( 1698 PWs) bands (ev): -28.4659 -28.4659 -11.3603 -11.3603 -10.3137 -10.3137 -10.1611 -10.1611 -7.6825 -7.6825 1.9069 1.9069 2.8139 2.8139 2.8510 2.8510 4.2407 4.2407 7.8499 7.8499 11.4177 11.4177 11.4375 11.4375 12.2952 12.2952 k =-0.1756 0.2042 0.7668 ( 1702 PWs) bands (ev): -28.4662 -28.4662 -11.3600 -11.3600 -10.3130 -10.3130 -10.1636 -10.1636 -7.6733 -7.6733 1.8791 1.8791 2.8139 2.8139 2.8335 2.8335 4.2596 4.2596 7.9729 7.9729 11.3017 11.3017 11.4456 11.4456 12.2662 12.2662 k =-0.1849 0.2150 0.7668 ( 1702 PWs) bands (ev): -28.4665 -28.4665 -11.3595 -11.3595 -10.3120 -10.3120 -10.1660 -10.1660 -7.6649 -7.6649 1.8514 1.8514 2.7933 2.7933 2.8400 2.8400 4.2784 4.2784 8.1002 8.1002 11.1697 11.1697 11.4702 11.4702 12.2340 12.2340 k =-0.1849 0.2150 0.7668 ( 1702 PWs) bands (ev): -28.4665 -28.4665 -11.3595 -11.3595 -10.3120 -10.3120 -10.1660 -10.1660 -7.6649 -7.6649 1.8514 1.8514 2.7933 2.7933 2.8400 2.8400 4.2784 4.2784 8.1002 8.1002 11.1697 11.1697 11.4702 11.4702 12.2340 12.2340 k =-0.1912 0.2223 0.7572 ( 1702 PWs) bands (ev): -28.4667 -28.4667 -11.3592 -11.3592 -10.3113 -10.3113 -10.1674 -10.1674 -7.6594 -7.6594 1.8329 1.8329 2.7749 2.7749 2.8500 2.8500 4.2909 4.2909 8.1897 8.1897 11.0801 11.0801 11.4884 11.4884 12.2127 12.2127 k =-0.1975 0.2296 0.7475 ( 1704 PWs) bands (ev): -28.4670 -28.4670 -11.3589 -11.3589 -10.3107 -10.3107 -10.1685 -10.1685 -7.6539 -7.6539 1.8149 1.8149 2.7542 2.7542 2.8623 2.8623 4.3028 4.3028 8.2818 8.2818 10.9920 10.9920 11.5087 11.5087 12.1948 12.1948 k =-0.2038 0.2370 0.7378 ( 1700 PWs) bands (ev): -28.4672 -28.4672 -11.3585 -11.3585 -10.3103 -10.3103 -10.1693 -10.1693 -7.6484 -7.6484 1.7973 1.7973 2.7332 2.7332 2.8749 2.8749 4.3140 4.3140 8.3765 8.3765 10.9057 10.9057 11.5313 11.5313 12.1805 12.1805 k =-0.2101 0.2443 0.7282 ( 1704 PWs) bands (ev): -28.4675 -28.4675 -11.3583 -11.3583 -10.3101 -10.3101 -10.1696 -10.1696 -7.6429 -7.6429 1.7802 1.7802 2.7123 2.7123 2.8874 2.8874 4.3246 4.3246 8.4736 8.4736 10.8215 10.8215 11.5557 11.5557 12.1700 12.1700 k =-0.2164 0.2516 0.7185 ( 1705 PWs) bands (ev): -28.4677 -28.4677 -11.3580 -11.3580 -10.3101 -10.3101 -10.1695 -10.1695 -7.6375 -7.6375 1.7637 1.7637 2.6920 2.6920 2.8995 2.8995 4.3345 4.3345 8.5729 8.5729 10.7396 10.7396 11.5821 11.5821 12.1635 12.1635 k =-0.2227 0.2590 0.7088 ( 1703 PWs) bands (ev): -28.4680 -28.4680 -11.3578 -11.3578 -10.3103 -10.3103 -10.1690 -10.1690 -7.6321 -7.6321 1.7478 1.7478 2.6721 2.6721 2.9113 2.9113 4.3437 4.3437 8.6744 8.6744 10.6603 10.6603 11.6102 11.6102 12.1610 12.1610 k =-0.2290 0.2663 0.6992 ( 1703 PWs) bands (ev): -28.4682 -28.4682 -11.3576 -11.3576 -10.3108 -10.3108 -10.1681 -10.1681 -7.6268 -7.6268 1.7326 1.7326 2.6530 2.6530 2.9225 2.9225 4.3524 4.3524 8.7780 8.7780 10.5837 10.5837 11.6398 11.6398 12.1625 12.1625 k =-0.2353 0.2736 0.6895 ( 1704 PWs) bands (ev): -28.4685 -28.4685 -11.3574 -11.3574 -10.3114 -10.3114 -10.1669 -10.1669 -7.6217 -7.6217 1.7180 1.7180 2.6345 2.6345 2.9333 2.9333 4.3603 4.3603 8.8834 8.8834 10.5102 10.5102 11.6707 11.6707 12.1682 12.1682 k =-0.2416 0.2809 0.6799 ( 1704 PWs) bands (ev): -28.4687 -28.4687 -11.3573 -11.3573 -10.3122 -10.3122 -10.1653 -10.1653 -7.6168 -7.6168 1.7041 1.7041 2.6167 2.6167 2.9435 2.9435 4.3677 4.3677 8.9906 8.9906 10.4398 10.4398 11.7026 11.7026 12.1778 12.1778 k =-0.2479 0.2883 0.6702 ( 1702 PWs) bands (ev): -28.4690 -28.4690 -11.3572 -11.3572 -10.3132 -10.3132 -10.1635 -10.1635 -7.6121 -7.6121 1.6910 1.6910 2.5998 2.5998 2.9532 2.9532 4.3745 4.3745 9.0993 9.0993 10.3727 10.3727 11.7351 11.7351 12.1914 12.1914 k =-0.2542 0.2956 0.6605 ( 1707 PWs) bands (ev): -28.4692 -28.4692 -11.3572 -11.3572 -10.3143 -10.3143 -10.1614 -10.1614 -7.6075 -7.6075 1.6786 1.6786 2.5836 2.5836 2.9624 2.9624 4.3808 4.3808 9.2094 9.2094 10.3092 10.3092 11.7676 11.7676 12.2088 12.2088 k =-0.2605 0.3029 0.6509 ( 1703 PWs) bands (ev): -28.4695 -28.4695 -11.3572 -11.3572 -10.3155 -10.3155 -10.1592 -10.1592 -7.6032 -7.6032 1.6669 1.6669 2.5685 2.5685 2.9711 2.9711 4.3864 4.3864 9.3207 9.3207 10.2493 10.2493 11.7992 11.7992 12.2298 12.2298 k =-0.2668 0.3103 0.6412 ( 1701 PWs) bands (ev): -28.4697 -28.4697 -11.3572 -11.3572 -10.3168 -10.3168 -10.1568 -10.1568 -7.5992 -7.5992 1.6561 1.6561 2.5542 2.5542 2.9791 2.9791 4.3916 4.3916 9.4328 9.4328 10.1933 10.1933 11.8289 11.8289 12.2543 12.2543 k =-0.2731 0.3176 0.6315 ( 1703 PWs) bands (ev): -28.4699 -28.4699 -11.3572 -11.3572 -10.3181 -10.3181 -10.1544 -10.1544 -7.5955 -7.5955 1.6460 1.6460 2.5409 2.5409 2.9866 2.9866 4.3962 4.3962 9.5454 9.5454 10.1412 10.1412 11.8547 11.8547 12.2819 12.2819 k =-0.2794 0.3249 0.6219 ( 1703 PWs) bands (ev): -28.4701 -28.4701 -11.3572 -11.3572 -10.3194 -10.3194 -10.1520 -10.1520 -7.5920 -7.5920 1.6368 1.6368 2.5286 2.5286 2.9935 2.9935 4.4003 4.4003 9.6582 9.6582 10.0931 10.0931 11.8742 11.8742 12.3123 12.3123 k =-0.2857 0.3322 0.6122 ( 1704 PWs) bands (ev): -28.4703 -28.4703 -11.3573 -11.3573 -10.3206 -10.3206 -10.1496 -10.1496 -7.5888 -7.5888 1.6284 1.6284 2.5173 2.5173 2.9999 2.9999 4.4040 4.4040 9.7706 9.7706 10.0493 10.0493 11.8838 11.8838 12.3450 12.3450 k =-0.2920 0.3396 0.6025 ( 1701 PWs) bands (ev): -28.4705 -28.4705 -11.3574 -11.3574 -10.3218 -10.3218 -10.1473 -10.1473 -7.5859 -7.5859 1.6208 1.6208 2.5072 2.5072 3.0056 3.0056 4.4072 4.4072 9.8820 9.8820 10.0099 10.0099 11.8794 11.8794 12.3795 12.3795 k =-0.2983 0.3469 0.5929 ( 1697 PWs) bands (ev): -28.4706 -28.4706 -11.3575 -11.3575 -10.3229 -10.3229 -10.1452 -10.1452 -7.5834 -7.5834 1.6141 1.6141 2.4981 2.4981 3.0107 3.0107 4.4100 4.4100 9.9743 9.9743 9.9918 9.9918 11.8573 11.8573 12.4147 12.4147 k =-0.3046 0.3542 0.5832 ( 1699 PWs) bands (ev): -28.4708 -28.4708 -11.3576 -11.3576 -10.3239 -10.3239 -10.1433 -10.1433 -7.5811 -7.5811 1.6083 1.6083 2.4902 2.4902 3.0151 3.0151 4.4124 4.4124 9.9441 9.9441 10.0977 10.0977 11.8172 11.8172 12.4495 12.4495 k =-0.3109 0.3616 0.5735 ( 1703 PWs) bands (ev): -28.4709 -28.4709 -11.3576 -11.3576 -10.3248 -10.3248 -10.1416 -10.1416 -7.5792 -7.5792 1.6034 1.6034 2.4835 2.4835 3.0189 3.0189 4.4143 4.4143 9.9180 9.9180 10.1988 10.1988 11.7630 11.7630 12.4817 12.4817 k =-0.3172 0.3689 0.5639 ( 1707 PWs) bands (ev): -28.4710 -28.4710 -11.3577 -11.3577 -10.3255 -10.3255 -10.1402 -10.1402 -7.5777 -7.5777 1.5993 1.5993 2.4779 2.4779 3.0220 3.0220 4.4159 4.4159 9.8967 9.8967 10.2924 10.2924 11.7012 11.7012 12.5102 12.5102 k =-0.3235 0.3762 0.5542 ( 1703 PWs) bands (ev): -28.4711 -28.4711 -11.3578 -11.3578 -10.3261 -10.3261 -10.1390 -10.1390 -7.5765 -7.5765 1.5962 1.5962 2.4736 2.4736 3.0244 3.0244 4.4171 4.4171 9.8800 9.8800 10.3747 10.3747 11.6399 11.6399 12.5369 12.5369 k =-0.3298 0.3835 0.5445 ( 1703 PWs) bands (ev): -28.4711 -28.4711 -11.3578 -11.3578 -10.3265 -10.3265 -10.1382 -10.1382 -7.5756 -7.5756 1.5939 1.5939 2.4705 2.4705 3.0261 3.0261 4.4180 4.4180 9.8680 9.8680 10.4406 10.4406 11.5871 11.5871 12.5613 12.5613 k =-0.3361 0.3909 0.5349 ( 1702 PWs) bands (ev): -28.4712 -28.4712 -11.3578 -11.3578 -10.3268 -10.3268 -10.1377 -10.1377 -7.5751 -7.5751 1.5926 1.5926 2.4687 2.4687 3.0271 3.0271 4.4185 4.4185 9.8608 9.8608 10.4841 10.4841 11.5508 11.5508 12.5788 12.5788 k =-0.3424 0.3982 0.5252 ( 1702 PWs) bands (ev): -28.4712 -28.4712 -11.3578 -11.3578 -10.3269 -10.3269 -10.1375 -10.1375 -7.5749 -7.5749 1.5921 1.5921 2.4680 2.4680 3.0274 3.0274 4.4187 4.4187 9.8584 9.8584 10.4993 10.4993 11.5378 11.5378 12.5850 12.5850 k =-0.3424 0.3982 0.5252 ( 1702 PWs) bands (ev): -28.4712 -28.4712 -11.3578 -11.3578 -10.3269 -10.3269 -10.1375 -10.1375 -7.5749 -7.5749 1.5921 1.5921 2.4680 2.4680 3.0274 3.0274 4.4187 4.4187 9.8584 9.8584 10.4993 10.4993 11.5378 11.5378 12.5850 12.5850 k =-0.3360 0.3907 0.5153 ( 1706 PWs) bands (ev): -28.4711 -28.4711 -11.3605 -11.3605 -10.3328 -10.3328 -10.1341 -10.1341 -7.5621 -7.5621 1.6104 1.6104 2.4275 2.4275 3.0136 3.0136 4.3959 4.3959 9.9763 9.9763 10.4003 10.4003 11.4490 11.4490 12.6197 12.6197 k =-0.3295 0.3832 0.5054 ( 1710 PWs) bands (ev): -28.4709 -28.4709 -11.3631 -11.3631 -10.3382 -10.3382 -10.1307 -10.1307 -7.5500 -7.5500 1.6294 1.6294 2.3888 2.3888 3.0006 3.0006 4.3724 4.3724 10.0953 10.0953 10.3031 10.3031 11.3592 11.3592 12.6405 12.6405 k =-0.3231 0.3757 0.4955 ( 1706 PWs) bands (ev): -28.4709 -28.4709 -11.3654 -11.3654 -10.3431 -10.3431 -10.1273 -10.1273 -7.5386 -7.5386 1.6491 1.6491 2.3521 2.3521 2.9888 2.9888 4.3483 4.3483 10.2071 10.2071 10.2158 10.2158 11.2687 11.2687 12.6627 12.6627 k =-0.3166 0.3682 0.4856 ( 1710 PWs) bands (ev): -28.4708 -28.4708 -11.3676 -11.3676 -10.3475 -10.3475 -10.1239 -10.1239 -7.5282 -7.5282 1.6695 1.6695 2.3174 2.3174 2.9781 2.9781 4.3235 4.3235 10.1146 10.1146 10.3348 10.3348 11.1779 11.1779 12.6869 12.6869 k =-0.3101 0.3606 0.4757 ( 1706 PWs) bands (ev): -28.4708 -28.4708 -11.3696 -11.3696 -10.3513 -10.3513 -10.1205 -10.1205 -7.5186 -7.5186 1.6907 1.6907 2.2849 2.2849 2.9685 2.9685 4.2982 4.2982 10.0235 10.0235 10.4539 10.4539 11.0870 11.0870 12.7132 12.7132 k =-0.3037 0.3531 0.4657 ( 1710 PWs) bands (ev): -28.4708 -28.4708 -11.3713 -11.3713 -10.3546 -10.3546 -10.1170 -10.1170 -7.5101 -7.5101 1.7124 1.7125 2.2547 2.2547 2.9603 2.9603 4.2724 4.2724 9.9346 9.9346 10.5718 10.5718 10.9963 10.9963 12.7415 12.7415 k =-0.2972 0.3456 0.4558 ( 1710 PWs) bands (ev): -28.4708 -28.4708 -11.3728 -11.3728 -10.3574 -10.3574 -10.1137 -10.1137 -7.5026 -7.5026 1.7349 1.7349 2.2269 2.2269 2.9534 2.9534 4.2462 4.2462 9.8481 9.8481 10.6874 10.6874 10.9060 10.9060 12.7719 12.7719 k =-0.2908 0.3381 0.4459 ( 1710 PWs) bands (ev): -28.4708 -28.4708 -11.3739 -11.3739 -10.3597 -10.3597 -10.1103 -10.1103 -7.4962 -7.4962 1.7580 1.7580 2.2016 2.2016 2.9480 2.9480 4.2195 4.2195 9.7639 9.7639 10.7976 10.7976 10.8187 10.8187 12.8044 12.8044 k =-0.2843 0.3306 0.4360 ( 1710 PWs) bands (ev): -28.4709 -28.4709 -11.3747 -11.3747 -10.3613 -10.3613 -10.1070 -10.1070 -7.4910 -7.4910 1.7818 1.7818 2.1789 2.1789 2.9440 2.9440 4.1926 4.1926 9.6823 9.6823 10.7266 10.7266 10.9093 10.9093 12.8391 12.8391 k =-0.2778 0.3231 0.4261 ( 1714 PWs) bands (ev): -28.4710 -28.4710 -11.3752 -11.3752 -10.3624 -10.3624 -10.1038 -10.1038 -7.4869 -7.4869 1.8061 1.8061 2.1587 2.1587 2.9415 2.9415 4.1653 4.1653 9.6031 9.6031 10.6384 10.6384 11.0127 11.0127 12.8760 12.8760 k =-0.2714 0.3156 0.4162 ( 1714 PWs) bands (ev): -28.4711 -28.4711 -11.3753 -11.3753 -10.3630 -10.3630 -10.1006 -10.1006 -7.4840 -7.4840 1.8310 1.8310 2.1412 2.1412 2.9406 2.9406 4.1380 4.1380 9.5265 9.5265 10.5512 10.5512 11.1099 11.1099 12.9150 12.9150 k =-0.2649 0.3080 0.4063 ( 1714 PWs) bands (ev): -28.4713 -28.4713 -11.3750 -11.3750 -10.3630 -10.3630 -10.0975 -10.0975 -7.4824 -7.4824 1.8565 1.8565 2.1264 2.1264 2.9412 2.9412 4.1104 4.1104 9.4526 9.4526 10.4650 10.4650 11.1996 11.1996 12.9561 12.9561 k =-0.2584 0.3005 0.3964 ( 1714 PWs) bands (ev): -28.4715 -28.4715 -11.3744 -11.3744 -10.3625 -10.3625 -10.0944 -10.0944 -7.4820 -7.4820 1.8824 1.8824 2.1143 2.1143 2.9435 2.9435 4.0829 4.0829 9.3813 9.3813 10.3800 10.3800 11.2803 11.2803 12.9993 12.9993 k =-0.2520 0.2930 0.3865 ( 1718 PWs) bands (ev): -28.4717 -28.4717 -11.3734 -11.3734 -10.3614 -10.3614 -10.0914 -10.0914 -7.4829 -7.4829 1.9089 1.9089 2.1049 2.1049 2.9474 2.9474 4.0553 4.0553 9.3128 9.3128 10.2963 10.2963 11.3508 11.3508 13.0444 13.0444 k =-0.2455 0.2855 0.3766 ( 1718 PWs) bands (ev): -28.4720 -28.4720 -11.3719 -11.3719 -10.3598 -10.3598 -10.0885 -10.0885 -7.4851 -7.4851 1.9357 1.9357 2.0982 2.0982 2.9529 2.9529 4.0278 4.0278 9.2471 9.2471 10.2140 10.2140 11.4096 11.4096 13.0665 13.0665 k =-0.2391 0.2780 0.3666 ( 1722 PWs) bands (ev): -28.4723 -28.4723 -11.3701 -11.3701 -10.3576 -10.3576 -10.0857 -10.0857 -7.4886 -7.4886 1.9629 1.9629 2.0941 2.0941 2.9600 2.9600 4.0005 4.0005 9.1841 9.1841 10.1332 10.1332 11.4555 11.4555 12.9683 12.9683 k =-0.2326 0.2705 0.3567 ( 1726 PWs) bands (ev): -28.4726 -28.4726 -11.3678 -11.3678 -10.3549 -10.3549 -10.0830 -10.0830 -7.4933 -7.4933 1.9904 1.9904 2.0927 2.0927 2.9688 2.9688 3.9735 3.9735 9.1241 9.1241 10.0539 10.0539 11.4875 11.4875 12.8618 12.8618 k =-0.2261 0.2630 0.3468 ( 1722 PWs) bands (ev): -28.4729 -28.4729 -11.3652 -11.3652 -10.3517 -10.3517 -10.0804 -10.0804 -7.4992 -7.4992 2.0183 2.0183 2.0938 2.0938 2.9792 2.9792 3.9468 3.9468 9.0669 9.0669 9.9763 9.9763 11.5045 11.5045 12.7525 12.7525 k =-0.2197 0.2555 0.3369 ( 1726 PWs) bands (ev): -28.4733 -28.4733 -11.3622 -11.3622 -10.3479 -10.3479 -10.0778 -10.0778 -7.5064 -7.5064 2.0463 2.0463 2.0975 2.0975 2.9912 2.9912 3.9204 3.9204 9.0127 9.0127 9.9003 9.9003 11.5059 11.5059 12.6427 12.6427 k =-0.2132 0.2479 0.3270 ( 1730 PWs) bands (ev): -28.4737 -28.4737 -11.3588 -11.3588 -10.3436 -10.3436 -10.0754 -10.0754 -7.5148 -7.5148 2.0745 2.0745 2.1037 2.1037 3.0047 3.0047 3.8946 3.8946 8.9614 8.9614 9.8260 9.8260 11.4916 11.4916 12.5341 12.5341 k =-0.2068 0.2404 0.3171 ( 1730 PWs) bands (ev): -28.4741 -28.4741 -11.3551 -11.3551 -10.3389 -10.3389 -10.0731 -10.0731 -7.5243 -7.5243 2.1028 2.1028 2.1122 2.1122 3.0197 3.0197 3.8693 3.8693 8.9131 8.9131 9.7535 9.7535 11.4619 11.4619 12.4279 12.4279 k =-0.2003 0.2329 0.3072 ( 1726 PWs) bands (ev): -28.4746 -28.4746 -11.3511 -11.3511 -10.3336 -10.3336 -10.0708 -10.0708 -7.5350 -7.5350 2.1227 2.1227 2.1314 2.1314 3.0362 3.0362 3.8447 3.8447 8.8678 8.8678 9.6829 9.6829 11.4174 11.4174 12.3245 12.3245 k =-0.1938 0.2254 0.2973 ( 1730 PWs) bands (ev): -28.4751 -28.4751 -11.3468 -11.3468 -10.3278 -10.3278 -10.0687 -10.0687 -7.5467 -7.5467 2.1355 2.1355 2.1597 2.1597 3.0541 3.0541 3.8208 3.8208 8.8255 8.8255 9.6141 9.6141 11.3597 11.3597 12.2241 12.2241 k =-0.1874 0.2179 0.2874 ( 1730 PWs) bands (ev): -28.4756 -28.4756 -11.3421 -11.3421 -10.3215 -10.3215 -10.0666 -10.0666 -7.5595 -7.5595 2.1503 2.1503 2.1880 2.1880 3.0733 3.0733 3.7978 3.7978 8.7862 8.7862 9.5473 9.5473 11.2904 11.2904 12.1265 12.1265 k =-0.1809 0.2104 0.2775 ( 1734 PWs) bands (ev): -28.4761 -28.4761 -11.3373 -11.3373 -10.3148 -10.3148 -10.0646 -10.0646 -7.5733 -7.5733 2.1669 2.1669 2.2161 2.2161 3.0938 3.0938 3.7756 3.7756 8.7499 8.7499 9.4825 9.4825 11.2117 11.2117 12.0309 12.0309 k =-0.1745 0.2029 0.2676 ( 1734 PWs) bands (ev): -28.4766 -28.4766 -11.3322 -11.3322 -10.3077 -10.3077 -10.0628 -10.0628 -7.5879 -7.5879 2.1851 2.1851 2.2440 2.2440 3.1155 3.1155 3.7545 3.7545 8.7166 8.7166 9.4196 9.4196 11.1255 11.1255 11.9368 11.9368 k =-0.1680 0.1953 0.2576 ( 1730 PWs) bands (ev): -28.4771 -28.4771 -11.3269 -11.3269 -10.3001 -10.3001 -10.0610 -10.0610 -7.6034 -7.6034 2.2049 2.2049 2.2716 2.2716 3.1384 3.1384 3.7345 3.7345 8.6862 8.6862 9.3588 9.3588 11.0340 11.0340 11.8437 11.8437 k =-0.1615 0.1878 0.2477 ( 1726 PWs) bands (ev): -28.4777 -28.4777 -11.3215 -11.3215 -10.2920 -10.2920 -10.0593 -10.0593 -7.6196 -7.6196 2.2259 2.2259 2.2989 2.2989 3.1622 3.1622 3.7157 3.7157 8.6587 8.6587 9.3001 9.3001 10.9389 10.9389 11.7509 11.7509 k =-0.1551 0.1803 0.2378 ( 1722 PWs) bands (ev): -28.4782 -28.4782 -11.3160 -11.3160 -10.2836 -10.2836 -10.0576 -10.0576 -7.6364 -7.6364 2.2480 2.2480 2.3257 2.3257 3.1869 3.1869 3.6982 3.6982 8.6341 8.6341 9.2435 9.2435 10.8417 10.8417 11.6583 11.6583 k =-0.1486 0.1728 0.2279 ( 1722 PWs) bands (ev): -28.4788 -28.4788 -11.3104 -11.3104 -10.2749 -10.2749 -10.0561 -10.0561 -7.6539 -7.6539 2.2709 2.2709 2.3520 2.3520 3.2124 3.2124 3.6821 3.6821 8.6123 8.6123 9.1890 9.1890 10.7437 10.7437 11.5658 11.5658 k =-0.1421 0.1653 0.2180 ( 1722 PWs) bands (ev): -28.4793 -28.4793 -11.3048 -11.3048 -10.2658 -10.2658 -10.0546 -10.0546 -7.6719 -7.6719 2.2945 2.2945 2.3778 2.3778 3.2385 3.2385 3.6675 3.6675 8.5933 8.5933 9.1366 9.1366 10.6458 10.6458 11.4735 11.4735 k =-0.1357 0.1578 0.2081 ( 1722 PWs) bands (ev): -28.4799 -28.4799 -11.2991 -11.2991 -10.2565 -10.2565 -10.0531 -10.0531 -7.6902 -7.6902 2.3184 2.3184 2.4029 2.4029 3.2650 3.2650 3.6544 3.6544 8.5769 8.5769 9.0865 9.0865 10.5491 10.5491 11.3815 11.3815 k =-0.1292 0.1503 0.1982 ( 1718 PWs) bands (ev): -28.4805 -28.4805 -11.2935 -11.2935 -10.2469 -10.2469 -10.0518 -10.0518 -7.7089 -7.7089 2.3425 2.3425 2.4273 2.4273 3.2920 3.2920 3.6430 3.6430 8.5631 8.5631 9.0385 9.0385 10.4540 10.4540 11.2902 11.2902 k =-0.1228 0.1428 0.1883 ( 1720 PWs) bands (ev): -28.4810 -28.4810 -11.2880 -11.2880 -10.2372 -10.2372 -10.0504 -10.0504 -7.7277 -7.7277 2.3665 2.3665 2.4509 2.4509 3.3192 3.3192 3.6333 3.6333 8.5517 8.5517 8.9928 8.9928 10.3613 10.3613 11.1999 11.1999 k =-0.1163 0.1352 0.1784 ( 1716 PWs) bands (ev): -28.4816 -28.4816 -11.2825 -11.2825 -10.2273 -10.2273 -10.0491 -10.0491 -7.7466 -7.7466 2.3901 2.3901 2.4737 2.4737 3.3465 3.3465 3.6253 3.6253 8.5426 8.5426 8.9493 8.9493 10.2713 10.2713 11.1110 11.1110 k =-0.1098 0.1277 0.1685 ( 1720 PWs) bands (ev): -28.4821 -28.4821 -11.2772 -11.2772 -10.2174 -10.2174 -10.0478 -10.0478 -7.7654 -7.7654 2.4132 2.4132 2.4956 2.4956 3.3736 3.3736 3.6190 3.6190 8.5357 8.5357 8.9081 8.9081 10.1844 10.1844 11.0238 11.0238 k =-0.1034 0.1202 0.1586 ( 1716 PWs) bands (ev): -28.4826 -28.4826 -11.2720 -11.2720 -10.2075 -10.2075 -10.0465 -10.0465 -7.7841 -7.7841 2.4355 2.4355 2.5165 2.5165 3.4005 3.4005 3.6146 3.6146 8.5308 8.5308 8.8691 8.8691 10.1010 10.1010 10.9388 10.9388 k =-0.0969 0.1127 0.1486 ( 1712 PWs) bands (ev): -28.4831 -28.4831 -11.2670 -11.2670 -10.1977 -10.1977 -10.0453 -10.0453 -7.8025 -7.8025 2.4568 2.4568 2.5364 2.5364 3.4270 3.4270 3.6119 3.6119 8.5278 8.5278 8.8324 8.8324 10.0214 10.0214 10.8565 10.8565 k =-0.0905 0.1052 0.1387 ( 1708 PWs) bands (ev): -28.4836 -28.4836 -11.2623 -11.2623 -10.1880 -10.1880 -10.0440 -10.0440 -7.8205 -7.8205 2.4770 2.4770 2.5553 2.5553 3.4528 3.4528 3.6109 3.6109 8.5264 8.5264 8.7981 8.7981 9.9458 9.9458 10.7772 10.7772 k =-0.0840 0.0977 0.1288 ( 1706 PWs) bands (ev): -28.4841 -28.4841 -11.2577 -11.2577 -10.1787 -10.1787 -10.0427 -10.0427 -7.8379 -7.8379 2.4958 2.4958 2.5730 2.5730 3.4778 3.4778 3.6115 3.6115 8.5265 8.5265 8.7660 8.7660 9.8743 9.8743 10.7013 10.7013 k =-0.0775 0.0902 0.1189 ( 1698 PWs) bands (ev): -28.4845 -28.4845 -11.2535 -11.2535 -10.1697 -10.1697 -10.0414 -10.0414 -7.8547 -7.8547 2.5133 2.5133 2.5896 2.5896 3.5018 3.5018 3.6136 3.6136 8.5279 8.5279 8.7364 8.7364 9.8073 9.8073 10.6293 10.6293 k =-0.0711 0.0826 0.1090 ( 1698 PWs) bands (ev): -28.4849 -28.4849 -11.2495 -11.2495 -10.1611 -10.1611 -10.0400 -10.0400 -7.8708 -7.8708 2.5292 2.5292 2.6050 2.6050 3.5246 3.5246 3.6169 3.6169 8.5303 8.5303 8.7090 8.7090 9.7449 9.7449 10.5615 10.5615 k =-0.0646 0.0751 0.0991 ( 1702 PWs) bands (ev): -28.4853 -28.4853 -11.2458 -11.2458 -10.1530 -10.1530 -10.0386 -10.0386 -7.8860 -7.8860 2.5436 2.5436 2.6191 2.6191 3.5460 3.5460 3.6212 3.6212 8.5334 8.5334 8.6840 8.6840 9.6873 9.6873 10.4983 10.4983 k =-0.0582 0.0676 0.0892 ( 1706 PWs) bands (ev): -28.4857 -28.4857 -11.2424 -11.2424 -10.1456 -10.1456 -10.0372 -10.0372 -7.9001 -7.9001 2.5563 2.5563 2.6320 2.6320 3.5658 3.5658 3.6264 3.6264 8.5372 8.5372 8.6614 8.6614 9.6345 9.6345 10.4401 10.4401 k =-0.0517 0.0601 0.0793 ( 1706 PWs) bands (ev): -28.4860 -28.4860 -11.2393 -11.2393 -10.1388 -10.1388 -10.0357 -10.0357 -7.9131 -7.9131 2.5676 2.5676 2.6436 2.6436 3.5839 3.5839 3.6323 3.6323 8.5412 8.5412 8.6411 8.6411 9.5869 9.5869 10.3871 10.3871 k =-0.0452 0.0526 0.0694 ( 1706 PWs) bands (ev): -28.4863 -28.4863 -11.2366 -11.2366 -10.1328 -10.1328 -10.0343 -10.0343 -7.9249 -7.9249 2.5774 2.5774 2.6539 2.6539 3.6000 3.6000 3.6386 3.6386 8.5454 8.5454 8.6233 8.6233 9.5444 9.5444 10.3397 10.3397 k =-0.0388 0.0451 0.0595 ( 1698 PWs) bands (ev): -28.4865 -28.4865 -11.2342 -11.2342 -10.1275 -10.1275 -10.0329 -10.0329 -7.9353 -7.9353 2.5857 2.5857 2.6629 2.6629 3.6138 3.6138 3.6452 3.6452 8.5495 8.5495 8.6078 8.6078 9.5073 9.5073 10.2980 10.2980 k =-0.0323 0.0376 0.0495 ( 1693 PWs) bands (ev): -28.4868 -28.4868 -11.2322 -11.2322 -10.1230 -10.1230 -10.0316 -10.0316 -7.9442 -7.9442 2.5926 2.5926 2.6706 2.6706 3.6253 3.6253 3.6518 3.6518 8.5532 8.5532 8.5949 8.5949 9.4757 9.4757 10.2624 10.2624 k =-0.0258 0.0301 0.0396 ( 1685 PWs) bands (ev): -28.4869 -28.4869 -11.2305 -11.2305 -10.1194 -10.1194 -10.0305 -10.0305 -7.9516 -7.9516 2.5981 2.5981 2.6768 2.6768 3.6345 3.6345 3.6580 3.6580 8.5563 8.5563 8.5845 8.5845 9.4497 9.4497 10.2330 10.2330 k =-0.0194 0.0225 0.0297 ( 1685 PWs) bands (ev): -28.4871 -28.4871 -11.2292 -11.2292 -10.1166 -10.1166 -10.0295 -10.0295 -7.9575 -7.9575 2.6024 2.6024 2.6817 2.6817 3.6413 3.6413 3.6635 3.6635 8.5584 8.5584 8.5769 8.5769 9.4293 9.4294 10.2099 10.2099 k =-0.0129 0.0150 0.0198 ( 1681 PWs) bands (ev): -28.4872 -28.4872 -11.2283 -11.2283 -10.1146 -10.1146 -10.0287 -10.0287 -7.9617 -7.9617 2.6054 2.6054 2.6852 2.6852 3.6459 3.6459 3.6679 3.6679 8.5592 8.5592 8.5722 8.5722 9.4148 9.4148 10.1934 10.1934 k =-0.0065 0.0075 0.0099 ( 1677 PWs) bands (ev): -28.4872 -28.4872 -11.2277 -11.2277 -10.1134 -10.1134 -10.0283 -10.0283 -7.9643 -7.9643 2.6072 2.6072 2.6873 2.6873 3.6487 3.6487 3.6706 3.6706 8.5589 8.5589 8.5702 8.5702 9.4060 9.4060 10.1834 10.1834 k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -28.4873 -28.4873 -11.2275 -11.2275 -10.1130 -10.1130 -10.0281 -10.0281 -7.9651 -7.9651 2.6077 2.6077 2.6880 2.6880 3.6496 3.6496 3.6715 3.6715 8.5586 8.5586 8.5698 8.5698 9.4031 9.4031 10.1801 10.1801 k = 0.0000 0.0000 0.0000 ( 1677 PWs) bands (ev): -28.4873 -28.4873 -11.2275 -11.2275 -10.1130 -10.1130 -10.0281 -10.0281 -7.9651 -7.9651 2.6077 2.6077 2.6880 2.6880 3.6496 3.6496 3.6715 3.6715 8.5586 8.5586 8.5698 8.5698 9.4031 9.4031 10.1801 10.1801 k = 0.0106 0.0091 0.0000 ( 1677 PWs) bands (ev): -28.4872 -28.4872 -11.2276 -11.2276 -10.1130 -10.1130 -10.0284 -10.0284 -7.9648 -7.9648 2.5546 2.5546 2.7424 2.7424 3.6490 3.6490 3.6709 3.6709 8.5616 8.5616 8.5728 8.5728 9.4011 9.4011 10.1815 10.1815 k = 0.0213 0.0183 0.0000 ( 1685 PWs) bands (ev): -28.4872 -28.4872 -11.2280 -11.2280 -10.1132 -10.1132 -10.0292 -10.0292 -7.9638 -7.9638 2.4762 2.4762 2.8245 2.8245 3.6473 3.6473 3.6693 3.6693 8.5707 8.5707 8.5819 8.5819 9.3951 9.3951 10.1856 10.1856 k = 0.0319 0.0274 0.0000 ( 1693 PWs) bands (ev): -28.4871 -28.4871 -11.2285 -11.2285 -10.1135 -10.1135 -10.0306 -10.0306 -7.9622 -7.9622 2.3966 2.3966 2.9103 2.9103 3.6445 3.6445 3.6665 3.6665 8.5858 8.5858 8.5970 8.5970 9.3853 9.3853 10.1925 10.1925 k = 0.0426 0.0366-0.0000 ( 1705 PWs) bands (ev): -28.4870 -28.4870 -11.2292 -11.2292 -10.1139 -10.1139 -10.0324 -10.0324 -7.9600 -7.9600 2.3180 2.3180 2.9973 2.9973 3.6405 3.6405 3.6626 3.6626 8.6068 8.6068 8.6181 8.6181 9.3717 9.3717 10.2021 10.2021 k = 0.0532 0.0457 0.0000 ( 1705 PWs) bands (ev): -28.4869 -28.4869 -11.2301 -11.2301 -10.1144 -10.1144 -10.0348 -10.0348 -7.9572 -7.9572 2.2413 2.2413 3.0850 3.0850 3.6356 3.6356 3.6578 3.6578 8.6338 8.6338 8.6452 8.6452 9.3545 9.3545 10.2144 10.2144 k = 0.0638 0.0549 0.0000 ( 1709 PWs) bands (ev): -28.4868 -28.4868 -11.2312 -11.2312 -10.1150 -10.1150 -10.0377 -10.0377 -7.9538 -7.9538 2.1668 2.1668 3.1728 3.1728 3.6295 3.6295 3.6519 3.6519 8.6666 8.6666 8.6780 8.6780 9.3339 9.3339 10.2292 10.2292 k = 0.0745 0.0640 0.0000 ( 1701 PWs) bands (ev): -28.4866 -28.4866 -11.2324 -11.2324 -10.1158 -10.1158 -10.0410 -10.0410 -7.9499 -7.9499 2.0945 2.0945 3.2604 3.2604 3.6228 3.6228 3.6453 3.6453 8.7051 8.7051 8.7166 8.7166 9.3101 9.3101 10.2466 10.2466 k = 0.0851 0.0732-0.0000 ( 1709 PWs) bands (ev): -28.4864 -28.4864 -11.2339 -11.2339 -10.1166 -10.1166 -10.0447 -10.0447 -7.9456 -7.9456 2.0247 2.0247 3.3476 3.3476 3.6152 3.6152 3.6378 3.6378 8.7492 8.7492 8.7608 8.7608 9.2833 9.2833 10.2663 10.2663 k = 0.0957 0.0823 0.0000 ( 1705 PWs) bands (ev): -28.4862 -28.4862 -11.2355 -11.2355 -10.1176 -10.1176 -10.0489 -10.0489 -7.9408 -7.9408 1.9576 1.9576 3.4339 3.4339 3.6069 3.6069 3.6295 3.6295 8.7989 8.7989 8.8106 8.8106 9.2539 9.2539 10.2884 10.2884 k = 0.1064 0.0915 0.0000 ( 1705 PWs) bands (ev): -28.4859 -28.4859 -11.2373 -11.2373 -10.1186 -10.1186 -10.0533 -10.0533 -7.9357 -7.9357 1.8933 1.8933 3.5185 3.5185 3.5987 3.5987 3.6206 3.6206 8.8539 8.8539 8.8657 8.8657 9.2221 9.2221 10.3125 10.3125 k = 0.1170 0.1006-0.0000 ( 1705 PWs) bands (ev): -28.4857 -28.4857 -11.2393 -11.2393 -10.1197 -10.1197 -10.0581 -10.0581 -7.9303 -7.9303 1.8320 1.8320 3.5810 3.5810 3.6106 3.6106 3.6111 3.6111 8.9141 8.9141 8.9259 8.9259 9.1882 9.1882 10.3387 10.3387 k = 0.1277 0.1098 0.0000 ( 1705 PWs) bands (ev): -28.4854 -28.4854 -11.2413 -11.2413 -10.1210 -10.1210 -10.0632 -10.0632 -7.9247 -7.9247 1.7738 1.7738 3.5754 3.5754 3.6011 3.6011 3.6885 3.6885 8.9793 8.9793 8.9912 8.9912 9.1525 9.1525 10.3665 10.3665 k = 0.1383 0.1189 0.0000 ( 1705 PWs) bands (ev): -28.4851 -28.4851 -11.2436 -11.2436 -10.1223 -10.1223 -10.0685 -10.0685 -7.9190 -7.9190 1.7187 1.7187 3.5652 3.5652 3.5906 3.5906 3.7687 3.7687 9.0495 9.0495 9.0605 9.0605 9.1161 9.1161 10.3959 10.3959 k = 0.1489 0.1281 0.0000 ( 1705 PWs) bands (ev): -28.4847 -28.4847 -11.2459 -11.2459 -10.1236 -10.1236 -10.0740 -10.0740 -7.9131 -7.9131 1.6669 1.6669 3.5543 3.5543 3.5799 3.5799 3.8472 3.8472 9.0747 9.0747 9.1243 9.1243 9.1383 9.1383 10.4266 10.4266 k = 0.1596 0.1372 0.0000 ( 1705 PWs) bands (ev): -28.4844 -28.4844 -11.2483 -11.2483 -10.1251 -10.1251 -10.0797 -10.0797 -7.9073 -7.9073 1.6185 1.6185 3.5430 3.5430 3.5689 3.5689 3.9233 3.9233 9.0358 9.0358 9.2038 9.2038 9.2171 9.2171 10.4582 10.4582 k = 0.1702 0.1464 0.0000 ( 1705 PWs) bands (ev): -28.4840 -28.4840 -11.2508 -11.2508 -10.1266 -10.1266 -10.0855 -10.0855 -7.9015 -7.9015 1.5734 1.5734 3.5314 3.5314 3.5577 3.5577 3.9969 3.9969 8.9955 8.9955 9.2875 9.2875 9.3009 9.3009 10.4904 10.4904 k = 0.1809 0.1555 0.0000 ( 1705 PWs) bands (ev): -28.4837 -28.4837 -11.2535 -11.2535 -10.1281 -10.1281 -10.0913 -10.0913 -7.8957 -7.8957 1.5317 1.5317 3.5198 3.5198 3.5464 3.5464 4.0675 4.0675 8.9545 8.9545 9.3754 9.3754 9.3889 9.3889 10.5228 10.5228 k = 0.1915 0.1647 0.0000 ( 1705 PWs) bands (ev): -28.4833 -28.4833 -11.2561 -11.2561 -10.1297 -10.1297 -10.0972 -10.0972 -7.8902 -7.8902 1.4934 1.4934 3.5081 3.5081 3.5352 3.5352 4.1350 4.1350 8.9132 8.9132 9.4673 9.4673 9.4810 9.4810 10.5552 10.5552 k = 0.2021 0.1738-0.0000 ( 1705 PWs) bands (ev): -28.4829 -28.4829 -11.2589 -11.2589 -10.1314 -10.1314 -10.1031 -10.1031 -7.8848 -7.8848 1.4586 1.4586 3.4964 3.4964 3.5239 3.5239 4.1992 4.1992 8.8717 8.8717 9.5629 9.5629 9.5768 9.5768 10.5870 10.5870 k = 0.2128 0.1830 0.0000 ( 1713 PWs) bands (ev): -28.4825 -28.4825 -11.2616 -11.2616 -10.1331 -10.1331 -10.1090 -10.1090 -7.8797 -7.8797 1.4272 1.4272 3.4848 3.4848 3.5128 3.5128 4.2598 4.2598 8.8304 8.8304 9.6621 9.6621 9.6762 9.6762 10.6178 10.6178 k = 0.2234 0.1921 0.0000 ( 1713 PWs) bands (ev): -28.4821 -28.4821 -11.2644 -11.2644 -10.1348 -10.1348 -10.1148 -10.1148 -7.8748 -7.8748 1.3993 1.3993 3.4734 3.4734 3.5019 3.5019 4.3167 4.3167 8.7893 8.7893 9.7645 9.7645 9.7789 9.7789 10.6474 10.6474 k = 0.2340 0.2013 0.0000 ( 1713 PWs) bands (ev): -28.4817 -28.4817 -11.2672 -11.2672 -10.1365 -10.1365 -10.1205 -10.1205 -7.8703 -7.8703 1.3747 1.3747 3.4622 3.4622 3.4911 3.4911 4.3697 4.3697 8.7487 8.7487 9.8701 9.8701 9.8847 9.8847 10.6752 10.6752 k = 0.2447 0.2104 0.0000 ( 1713 PWs) bands (ev): -28.4812 -28.4812 -11.2700 -11.2700 -10.1383 -10.1383 -10.1262 -10.1262 -7.8661 -7.8661 1.3534 1.3534 3.4513 3.4513 3.4807 3.4807 4.4187 4.4187 8.7086 8.7086 9.9784 9.9784 9.9933 9.9933 10.7010 10.7010 k = 0.2553 0.2196 0.0000 ( 1717 PWs) bands (ev): -28.4808 -28.4808 -11.2728 -11.2728 -10.1400 -10.1400 -10.1317 -10.1317 -7.8623 -7.8623 1.3353 1.3353 3.4407 3.4407 3.4705 3.4705 4.4636 4.4636 8.6693 8.6693 10.0894 10.0894 10.1045 10.1045 10.7245 10.7245 k = 0.2660 0.2287 0.0000 ( 1717 PWs) bands (ev): -28.4804 -28.4804 -11.2756 -11.2756 -10.1418 -10.1418 -10.1370 -10.1370 -7.8589 -7.8589 1.3203 1.3203 3.4304 3.4304 3.4607 3.4607 4.5044 4.5044 8.6309 8.6309 10.2026 10.2026 10.2180 10.2180 10.7455 10.7455 k = 0.2766 0.2379 0.0000 ( 1717 PWs) bands (ev): -28.4800 -28.4800 -11.2783 -11.2783 -10.1435 -10.1435 -10.1422 -10.1422 -7.8559 -7.8559 1.3083 1.3083 3.4205 3.4205 3.4513 3.4513 4.5410 4.5410 8.5935 8.5935 10.3177 10.3177 10.3334 10.3334 10.7638 10.7638 k = 0.2872 0.2470 0.0000 ( 1709 PWs) bands (ev): -28.4796 -28.4796 -11.2810 -11.2810 -10.1471 -10.1471 -10.1452 -10.1452 -7.8532 -7.8532 1.2991 1.2991 3.4110 3.4110 3.4422 3.4422 4.5736 4.5736 8.5573 8.5573 10.4345 10.4345 10.4504 10.4504 10.7796 10.7796 k = 0.2979 0.2562 0.0000 ( 1709 PWs) bands (ev): -28.4792 -28.4792 -11.2836 -11.2836 -10.1519 -10.1519 -10.1469 -10.1469 -7.8510 -7.8510 1.2927 1.2927 3.4019 3.4019 3.4336 3.4336 4.6021 4.6021 8.5222 8.5222 10.5525 10.5525 10.5687 10.5687 10.7928 10.7928 k = 0.3085 0.2653 0.0000 ( 1705 PWs) bands (ev): -28.4788 -28.4788 -11.2861 -11.2861 -10.1564 -10.1564 -10.1486 -10.1486 -7.8491 -7.8491 1.2888 1.2888 3.3932 3.3932 3.4254 3.4254 4.6265 4.6265 8.4885 8.4885 10.6712 10.6712 10.6879 10.6879 10.8038 10.8038 k = 0.3191 0.2745 0.0000 ( 1705 PWs) bands (ev): -28.4784 -28.4784 -11.2886 -11.2886 -10.1608 -10.1608 -10.1502 -10.1502 -7.8475 -7.8475 1.2871 1.2871 3.3850 3.3850 3.4176 3.4176 4.6472 4.6472 8.4562 8.4562 10.7875 10.7875 10.8075 10.8075 10.8154 10.8154 k = 0.3298 0.2836 0.0000 ( 1713 PWs) bands (ev): -28.4781 -28.4781 -11.2910 -11.2910 -10.1649 -10.1649 -10.1517 -10.1517 -7.8464 -7.8464 1.2876 1.2876 3.3773 3.3773 3.4103 3.4103 4.6641 4.6641 8.4253 8.4253 10.8169 10.8169 10.9118 10.9118 10.9271 10.9271 k = 0.3404 0.2928 0.0000 ( 1705 PWs) bands (ev): -28.4777 -28.4777 -11.2932 -11.2932 -10.1687 -10.1687 -10.1532 -10.1532 -7.8454 -7.8454 1.2899 1.2899 3.3700 3.3700 3.4035 3.4035 4.6777 4.6777 8.3960 8.3960 10.8222 10.8222 11.0302 11.0302 11.0461 11.0461 k = 0.3511 0.3019 0.0000 ( 1705 PWs) bands (ev): -28.4774 -28.4774 -11.2954 -11.2954 -10.1723 -10.1723 -10.1547 -10.1547 -7.8448 -7.8448 1.2939 1.2939 3.3633 3.3633 3.3971 3.3971 4.6882 4.6882 8.3683 8.3683 10.8257 10.8257 11.1478 11.1478 11.1639 11.1639 k = 0.3617 0.3110-0.0000 ( 1705 PWs) bands (ev): -28.4770 -28.4770 -11.2974 -11.2974 -10.1757 -10.1757 -10.1560 -10.1560 -7.8444 -7.8444 1.2993 1.2993 3.3570 3.3570 3.3912 3.3912 4.6957 4.6957 8.3423 8.3423 10.8280 10.8280 11.2636 11.2636 11.2798 11.2798 k = 0.3723 0.3202 0.0000 ( 1705 PWs) bands (ev): -28.4767 -28.4767 -11.2993 -11.2993 -10.1788 -10.1788 -10.1573 -10.1573 -7.8443 -7.8443 1.3058 1.3058 3.3513 3.3513 3.3858 3.3858 4.7007 4.7007 8.3181 8.3181 10.8293 10.8293 11.3769 11.3769 11.3930 11.3930 k = 0.3830 0.3293 0.0000 ( 1701 PWs) bands (ev): -28.4764 -28.4764 -11.3011 -11.3011 -10.1816 -10.1816 -10.1585 -10.1585 -7.8443 -7.8443 1.3131 1.3131 3.3460 3.3460 3.3809 3.3809 4.7036 4.7036 8.2956 8.2956 10.8300 10.8300 11.4868 11.4868 11.5028 11.5028 k = 0.3936 0.3385 0.0000 ( 1701 PWs) bands (ev): -28.4762 -28.4762 -11.3028 -11.3028 -10.1842 -10.1842 -10.1597 -10.1597 -7.8445 -7.8445 1.3210 1.3210 3.3412 3.3412 3.3763 3.3763 4.7045 4.7045 8.2749 8.2749 10.8303 10.8303 11.5924 11.5924 11.6083 11.6083 k = 0.4043 0.3476-0.0000 ( 1709 PWs) bands (ev): -28.4759 -28.4759 -11.3043 -11.3043 -10.1866 -10.1866 -10.1607 -10.1607 -7.8448 -7.8448 1.3292 1.3292 3.3368 3.3368 3.3723 3.3723 4.7039 4.7039 8.2561 8.2561 10.8302 10.8302 11.6927 11.6927 11.7083 11.7083 k = 0.4149 0.3568 0.0000 ( 1697 PWs) bands (ev): -28.4757 -28.4757 -11.3056 -11.3056 -10.1886 -10.1886 -10.1616 -10.1616 -7.8451 -7.8451 1.3374 1.3374 3.3330 3.3330 3.3687 3.3687 4.7024 4.7024 8.2392 8.2392 10.8300 10.8300 11.7868 11.7868 11.8019 11.8019 k = 0.4255 0.3659 0.0000 ( 1697 PWs) bands (ev): -28.4755 -28.4755 -11.3068 -11.3068 -10.1905 -10.1905 -10.1625 -10.1625 -7.8455 -7.8455 1.3454 1.3454 3.3296 3.3296 3.3655 3.3655 4.6999 4.6999 8.2242 8.2242 10.8297 10.8297 11.8733 11.8733 11.8879 11.8879 k = 0.4362 0.3751 0.0000 ( 1697 PWs) bands (ev): -28.4753 -28.4753 -11.3079 -11.3079 -10.1921 -10.1921 -10.1632 -10.1632 -7.8459 -7.8459 1.3529 1.3529 3.3267 3.3267 3.3628 3.3628 4.6969 4.6969 8.2112 8.2112 10.8294 10.8294 11.9513 11.9513 11.9649 11.9649 k = 0.4468 0.3842 0.0000 ( 1713 PWs) bands (ev): -28.4752 -28.4752 -11.3088 -11.3088 -10.1934 -10.1934 -10.1638 -10.1638 -7.8463 -7.8463 1.3597 1.3597 3.3242 3.3242 3.3605 3.3605 4.6936 4.6936 8.2001 8.2001 10.8291 10.8291 12.0194 12.0194 12.0308 12.0308 k = 0.4574 0.3934 0.0000 ( 1717 PWs) bands (ev): -28.4750 -28.4750 -11.3095 -11.3095 -10.1945 -10.1945 -10.1644 -10.1644 -7.8467 -7.8467 1.3655 1.3655 3.3221 3.3221 3.3585 3.3585 4.6907 4.6907 8.1910 8.1910 10.8288 10.8288 12.0744 12.0744 12.0768 12.0768 k = 0.4681 0.4025 0.0000 ( 1717 PWs) bands (ev): -28.4750 -28.4750 -11.3101 -11.3101 -10.1954 -10.1954 -10.1648 -10.1648 -7.8470 -7.8470 1.3703 1.3703 3.3206 3.3206 3.3571 3.3571 4.6881 4.6881 8.1840 8.1840 10.8286 10.8286 12.0857 12.0857 12.1224 12.1224 k = 0.4787 0.4117 0.0000 ( 1721 PWs) bands (ev): -28.4749 -28.4749 -11.3105 -11.3105 -10.1960 -10.1960 -10.1651 -10.1651 -7.8472 -7.8472 1.3737 1.3737 3.3195 3.3195 3.3560 3.3560 4.6861 4.6861 8.1789 8.1789 10.8285 10.8285 12.0906 12.0906 12.1556 12.1556 k = 0.4894 0.4208 0.0000 ( 1722 PWs) bands (ev): -28.4748 -28.4748 -11.3108 -11.3108 -10.1963 -10.1963 -10.1652 -10.1652 -7.8474 -7.8474 1.3759 1.3759 3.3188 3.3188 3.3554 3.3554 4.6849 4.6849 8.1759 8.1759 10.8284 10.8284 12.0934 12.0934 12.1757 12.1757 k = 0.5000 0.4300 0.0000 ( 1726 PWs) bands (ev): -28.4748 -28.4748 -11.3108 -11.3108 -10.1965 -10.1965 -10.1653 -10.1653 -7.8474 -7.8474 1.3766 1.3766 3.3186 3.3186 3.3552 3.3552 4.6844 4.6844 8.1748 8.1748 10.8283 10.8283 12.0943 12.0943 12.1824 12.1824 k = 0.5000 0.4300 0.0000 ( 1726 PWs) bands (ev): -28.4748 -28.4748 -11.3108 -11.3108 -10.1965 -10.1965 -10.1653 -10.1653 -7.8474 -7.8474 1.3766 1.3766 3.3186 3.3186 3.3552 3.3552 4.6844 4.6844 8.1748 8.1748 10.8283 10.8283 12.0943 12.0943 12.1824 12.1824 k = 0.4937 0.4373 0.0097 ( 1722 PWs) bands (ev): -28.4748 -28.4748 -11.3109 -11.3109 -10.1965 -10.1965 -10.1656 -10.1656 -7.8468 -7.8468 1.3769 1.3769 3.3171 3.3171 3.3537 3.3537 4.6841 4.6841 8.1781 8.1781 10.8319 10.8319 12.0968 12.0968 12.1818 12.1818 k = 0.4874 0.4446 0.0193 ( 1718 PWs) bands (ev): -28.4748 -28.4748 -11.3112 -11.3112 -10.1966 -10.1966 -10.1665 -10.1665 -7.8447 -7.8447 1.3779 1.3779 3.3123 3.3123 3.3492 3.3492 4.6831 4.6831 8.1877 8.1877 10.8424 10.8424 12.1045 12.1045 12.1793 12.1793 k = 0.4811 0.4520 0.0290 ( 1712 PWs) bands (ev): -28.4747 -28.4747 -11.3117 -11.3117 -10.1968 -10.1968 -10.1679 -10.1679 -7.8414 -7.8414 1.3796 1.3796 3.3039 3.3039 3.3425 3.3425 4.6814 4.6814 8.2037 8.2037 10.8600 10.8600 12.1172 12.1172 12.1728 12.1728 k = 0.4748 0.4593 0.0387 ( 1712 PWs) bands (ev): -28.4747 -28.4747 -11.3123 -11.3123 -10.1973 -10.1973 -10.1697 -10.1697 -7.8368 -7.8368 1.3820 1.3820 3.2912 3.2912 3.3343 3.3343 4.6789 4.6789 8.2260 8.2260 10.8845 10.8845 12.1343 12.1343 12.1621 12.1621 k = 0.4685 0.4666 0.0483 ( 1712 PWs) bands (ev): -28.4746 -28.4746 -11.3131 -11.3131 -10.1982 -10.1982 -10.1716 -10.1716 -7.8309 -7.8309 1.3850 1.3850 3.2738 3.2738 3.3250 3.3250 4.6757 4.6757 8.2546 8.2546 10.9157 10.9157 12.1410 12.1410 12.1611 12.1611 k = 0.4622 0.4740 0.0580 ( 1712 PWs) bands (ev): -28.4745 -28.4745 -11.3141 -11.3141 -10.1998 -10.1998 -10.1735 -10.1735 -7.8239 -7.8239 1.3888 1.3888 3.2518 3.2518 3.3151 3.3151 4.6717 4.6717 8.2892 8.2892 10.9537 10.9537 12.1194 12.1194 12.1862 12.1862 k = 0.4559 0.4813 0.0677 ( 1708 PWs) bands (ev): -28.4744 -28.4744 -11.3152 -11.3152 -10.2023 -10.2023 -10.1748 -10.1748 -7.8157 -7.8157 1.3932 1.3932 3.2257 3.2257 3.3044 3.3044 4.6668 4.6668 8.3297 8.3297 10.9981 10.9981 12.0888 12.0888 12.2085 12.2085 k = 0.4496 0.4886 0.0773 ( 1706 PWs) bands (ev): -28.4742 -28.4742 -11.3166 -11.3166 -10.2059 -10.2059 -10.1756 -10.1756 -7.8065 -7.8065 1.3983 1.3983 3.1957 3.1957 3.2928 3.2928 4.6612 4.6612 8.3760 8.3760 11.0489 11.0489 12.0492 12.0492 12.2168 12.2168 k = 0.4433 0.4959 0.0870 ( 1698 PWs) bands (ev): -28.4741 -28.4741 -11.3181 -11.3181 -10.2107 -10.2107 -10.1756 -10.1756 -7.7962 -7.7962 1.4040 1.4040 3.1625 3.1625 3.2803 3.2803 4.6547 4.6547 8.4279 8.4279 11.1058 11.1058 11.9996 11.9996 12.2225 12.2225 k = 0.4370 0.5033 0.0967 ( 1702 PWs) bands (ev): -28.4739 -28.4739 -11.3198 -11.3198 -10.2163 -10.2163 -10.1751 -10.1751 -7.7851 -7.7851 1.4105 1.4105 3.1264 3.1264 3.2670 3.2670 4.6471 4.6471 8.4852 8.4852 11.1686 11.1686 11.9394 11.9394 12.2266 12.2266 k = 0.4307 0.5106 0.1063 ( 1694 PWs) bands (ev): -28.4738 -28.4738 -11.3216 -11.3216 -10.2227 -10.2227 -10.1740 -10.1740 -7.7732 -7.7732 1.4177 1.4177 3.0879 3.0879 3.2529 3.2529 4.6386 4.6386 8.5478 8.5478 11.2370 11.2370 11.8690 11.8690 12.2287 12.2287 k = 0.4244 0.5179 0.1160 ( 1694 PWs) bands (ev): -28.4736 -28.4736 -11.3236 -11.3236 -10.2296 -10.2296 -10.1726 -10.1726 -7.7605 -7.7605 1.4255 1.4255 3.0471 3.0471 3.2381 3.2381 4.6292 4.6292 8.6154 8.6154 11.3107 11.3107 11.7897 11.7897 12.2275 12.2275 k = 0.4181 0.5253 0.1257 ( 1696 PWs) bands (ev): -28.4734 -28.4734 -11.3257 -11.3257 -10.2370 -10.2370 -10.1709 -10.1709 -7.7472 -7.7472 1.4341 1.4341 3.0046 3.0046 3.2226 3.2226 4.6187 4.6187 8.6878 8.6878 11.3895 11.3895 11.7029 11.7029 12.2215 12.2215 k = 0.4118 0.5326 0.1353 ( 1690 PWs) bands (ev): -28.4732 -28.4732 -11.3280 -11.3280 -10.2447 -10.2447 -10.1689 -10.1689 -7.7333 -7.7333 1.4433 1.4433 2.9608 2.9608 3.2066 3.2066 4.6073 4.6073 8.7649 8.7649 11.4728 11.4728 11.6105 11.6105 12.2088 12.2088 k = 0.4055 0.5399 0.1450 ( 1686 PWs) bands (ev): -28.4730 -28.4730 -11.3304 -11.3304 -10.2527 -10.2527 -10.1667 -10.1667 -7.7191 -7.7191 1.4533 1.4533 2.9158 2.9158 3.1901 3.1901 4.5949 4.5949 8.8465 8.8465 11.5122 11.5122 11.5622 11.5622 12.1877 12.1877 k = 0.3992 0.5472 0.1547 ( 1690 PWs) bands (ev): -28.4728 -28.4728 -11.3329 -11.3329 -10.2607 -10.2607 -10.1643 -10.1643 -7.7045 -7.7045 1.4640 1.4640 2.8701 2.8701 3.1733 3.1733 4.5814 4.5814 8.9323 8.9323 11.4132 11.4132 11.6533 11.6533 12.1567 12.1567 k = 0.3929 0.5546 0.1643 ( 1694 PWs) bands (ev): -28.4726 -28.4726 -11.3355 -11.3355 -10.2688 -10.2688 -10.1617 -10.1617 -7.6897 -7.6897 1.4754 1.4754 2.8239 2.8239 3.1563 3.1563 4.5670 4.5670 9.0221 9.0221 11.3117 11.3117 11.7488 11.7488 12.1152 12.1152 k = 0.3866 0.5619 0.1740 ( 1694 PWs) bands (ev): -28.4724 -28.4724 -11.3382 -11.3382 -10.2768 -10.2768 -10.1590 -10.1590 -7.6748 -7.6748 1.4874 1.4874 2.7775 2.7775 3.1393 3.1393 4.5516 4.5516 9.1158 9.1158 11.2090 11.2090 11.8476 11.8476 12.0639 12.0639 k = 0.3803 0.5692 0.1837 ( 1694 PWs) bands (ev): -28.4722 -28.4722 -11.3410 -11.3410 -10.2847 -10.2847 -10.1562 -10.1562 -7.6598 -7.6598 1.5003 1.5003 2.7311 2.7311 3.1222 3.1222 4.5353 4.5353 9.2131 9.2131 11.1057 11.1057 11.9492 11.9492 12.0041 12.0041 k = 0.3740 0.5766 0.1933 ( 1692 PWs) bands (ev): -28.4720 -28.4720 -11.3438 -11.3438 -10.2925 -10.2925 -10.1533 -10.1533 -7.6449 -7.6449 1.5138 1.5138 2.6852 2.6852 3.1054 3.1054 4.5180 4.5180 9.3138 9.3138 11.0026 11.0026 11.9368 11.9368 12.0535 12.0535 k = 0.3677 0.5839 0.2030 ( 1700 PWs) bands (ev): -28.4718 -28.4718 -11.3467 -11.3467 -10.3000 -10.3000 -10.1503 -10.1503 -7.6303 -7.6303 1.5280 1.5280 2.6397 2.6397 3.0888 3.0888 4.4998 4.4998 9.4176 9.4176 10.8999 10.8999 11.8640 11.8640 12.1595 12.1595 k = 0.3613 0.5912 0.2126 ( 1702 PWs) bands (ev): -28.4716 -28.4716 -11.3495 -11.3495 -10.3073 -10.3073 -10.1472 -10.1472 -7.6158 -7.6158 1.5430 1.5430 2.5951 2.5951 3.0726 3.0726 4.4807 4.4807 9.5242 9.5242 10.7980 10.7980 11.7868 11.7868 12.2669 12.2669 k = 0.3550 0.5985 0.2223 ( 1706 PWs) bands (ev): -28.4715 -28.4715 -11.3523 -11.3523 -10.3142 -10.3142 -10.1440 -10.1440 -7.6017 -7.6017 1.5586 1.5586 2.5514 2.5514 3.0569 3.0569 4.4608 4.4608 9.6335 9.6335 10.6971 10.6971 11.7062 11.7062 12.3751 12.3751 k = 0.3487 0.6059 0.2320 ( 1706 PWs) bands (ev): -28.4713 -28.4713 -11.3551 -11.3551 -10.3207 -10.3207 -10.1408 -10.1408 -7.5881 -7.5881 1.5750 1.5750 2.5090 2.5090 3.0418 3.0418 4.4401 4.4401 9.7450 9.7450 10.5975 10.5975 11.6230 11.6230 12.4832 12.4832 k = 0.3424 0.6132 0.2416 ( 1702 PWs) bands (ev): -28.4712 -28.4712 -11.3578 -11.3578 -10.3269 -10.3269 -10.1375 -10.1375 -7.5749 -7.5749 1.5921 1.5921 2.4680 2.4680 3.0274 3.0274 4.4187 4.4187 9.8584 9.8584 10.4993 10.4993 11.5378 11.5378 12.5850 12.5850 k = 0.3424 0.6132 0.2416 ( 1702 PWs) bands (ev): -28.4712 -28.4712 -11.3578 -11.3578 -10.3269 -10.3269 -10.1375 -10.1375 -7.5749 -7.5749 1.5921 1.5921 2.4680 2.4680 3.0274 3.0274 4.4187 4.4187 9.8584 9.8584 10.4993 10.4993 11.5378 11.5378 12.5850 12.5850 k = 0.3302 0.6094 0.2467 ( 1706 PWs) bands (ev): -28.4711 -28.4711 -11.3592 -11.3592 -10.3300 -10.3300 -10.1357 -10.1357 -7.5682 -7.5682 1.5998 1.5998 2.4482 2.4482 3.0203 3.0203 4.4078 4.4078 9.9186 9.9186 10.4498 10.4498 11.4937 11.4937 12.6027 12.6027 k = 0.3180 0.6055 0.2518 ( 1705 PWs) bands (ev): -28.4711 -28.4711 -11.3605 -11.3605 -10.3330 -10.3330 -10.1336 -10.1336 -7.5616 -7.5616 1.6044 1.6044 2.4312 2.4312 3.0134 3.0134 4.3983 4.3983 9.9791 9.9791 10.4036 10.4036 11.4517 11.4517 12.5980 12.5980 k = 0.3058 0.6017 0.2568 ( 1701 PWs) bands (ev): -28.4710 -28.4710 -11.3618 -11.3618 -10.3359 -10.3359 -10.1314 -10.1314 -7.5550 -7.5550 1.6056 1.6056 2.4173 2.4173 3.0069 3.0069 4.3901 4.3901 10.0388 10.0388 10.3620 10.3620 11.4119 11.4119 12.5835 12.5835 k = 0.2935 0.5978 0.2619 ( 1701 PWs) bands (ev): -28.4710 -28.4710 -11.3631 -11.3631 -10.3387 -10.3387 -10.1290 -10.1290 -7.5485 -7.5485 1.6032 1.6032 2.4067 2.4067 3.0006 3.0006 4.3832 4.3832 10.0950 10.0950 10.3274 10.3274 11.3747 11.3747 12.5608 12.5608 k = 0.2813 0.5940 0.2670 ( 1697 PWs) bands (ev): -28.4710 -28.4710 -11.3643 -11.3643 -10.3414 -10.3414 -10.1264 -10.1264 -7.5421 -7.5421 1.5972 1.5972 2.3995 2.3995 2.9946 2.9946 4.3776 4.3776 10.1407 10.1407 10.3070 10.3070 11.3401 11.3401 12.5307 12.5307 k = 0.2691 0.5902 0.2720 ( 1699 PWs) bands (ev): -28.4710 -28.4710 -11.3655 -11.3655 -10.3441 -10.3441 -10.1237 -10.1237 -7.5358 -7.5358 1.5877 1.5877 2.3955 2.3955 2.9889 2.9889 4.3733 4.3733 10.1607 10.1607 10.3157 10.3157 11.3083 11.3083 12.4943 12.4943 k = 0.2568 0.5863 0.2771 ( 1702 PWs) bands (ev): -28.4710 -28.4710 -11.3666 -11.3666 -10.3466 -10.3466 -10.1208 -10.1208 -7.5296 -7.5296 1.5749 1.5749 2.3946 2.3946 2.9834 2.9834 4.3703 4.3703 10.1522 10.1522 10.3560 10.3560 11.2793 11.2793 12.4525 12.4525 k = 0.2446 0.5825 0.2822 ( 1704 PWs) bands (ev): -28.4710 -28.4710 -11.3678 -11.3678 -10.3490 -10.3490 -10.1179 -10.1179 -7.5236 -7.5236 1.5593 1.5593 2.3965 2.3965 2.9782 2.9782 4.3686 4.3686 10.1315 10.1315 10.4114 10.4114 11.2532 11.2532 12.4065 12.4065 k = 0.2324 0.5786 0.2872 ( 1706 PWs) bands (ev): -28.4711 -28.4711 -11.3689 -11.3689 -10.3513 -10.3513 -10.1149 -10.1149 -7.5177 -7.5177 1.5411 1.5411 2.4008 2.4008 2.9733 2.9733 4.3680 4.3680 10.1081 10.1081 10.4722 10.4722 11.2300 11.2300 12.3574 12.3574 k = 0.2201 0.5748 0.2923 ( 1706 PWs) bands (ev): -28.4711 -28.4711 -11.3699 -11.3699 -10.3535 -10.3535 -10.1118 -10.1118 -7.5119 -7.5119 1.5210 1.5210 2.4072 2.4072 2.9686 2.9686 4.3684 4.3684 10.0852 10.0852 10.5348 10.5348 11.2097 11.2097 12.3060 12.3060 k = 0.2079 0.5710 0.2973 ( 1706 PWs) bands (ev): -28.4712 -28.4712 -11.3710 -11.3710 -10.3556 -10.3556 -10.1087 -10.1087 -7.5063 -7.5063 1.4994 1.4994 2.4153 2.4153 2.9642 2.9642 4.3698 4.3698 10.0640 10.0640 10.5974 10.5974 11.1923 11.1923 12.2535 12.2535 k = 0.1957 0.5671 0.3024 ( 1703 PWs) bands (ev): -28.4712 -28.4712 -11.3720 -11.3720 -10.3576 -10.3576 -10.1057 -10.1057 -7.5009 -7.5009 1.4768 1.4768 2.4245 2.4245 2.9600 2.9600 4.3721 4.3721 10.0450 10.0450 10.6592 10.6592 11.1778 11.1778 12.2008 12.2008 k = 0.1835 0.5633 0.3075 ( 1706 PWs) bands (ev): -28.4712 -28.4712 -11.3729 -11.3729 -10.3594 -10.3594 -10.1026 -10.1026 -7.4958 -7.4958 1.4536 1.4536 2.4346 2.4346 2.9561 2.9561 4.3750 4.3750 10.0282 10.0282 10.7195 10.7195 11.1661 11.1661 12.1487 12.1487 k = 0.1712 0.5594 0.3125 ( 1711 PWs) bands (ev): -28.4713 -28.4713 -11.3739 -11.3739 -10.3611 -10.3611 -10.0997 -10.0997 -7.4908 -7.4908 1.4302 1.4302 2.4452 2.4452 2.9524 2.9524 4.3785 4.3785 10.0137 10.0137 10.7775 10.7775 11.1571 11.1571 12.0983 12.0983 k = 0.1590 0.5556 0.3176 ( 1711 PWs) bands (ev): -28.4714 -28.4714 -11.3748 -11.3748 -10.3627 -10.3627 -10.0968 -10.0968 -7.4862 -7.4862 1.4070 1.4070 2.4561 2.4561 2.9489 2.9489 4.3826 4.3826 10.0016 10.0016 10.8327 10.8327 11.1507 11.1507 12.0502 12.0502 k = 0.1468 0.5518 0.3227 ( 1713 PWs) bands (ev): -28.4714 -28.4714 -11.3756 -11.3756 -10.3642 -10.3642 -10.0940 -10.0940 -7.4817 -7.4817 1.3844 1.3844 2.4669 2.4669 2.9457 2.9457 4.3870 4.3870 9.9915 9.9915 10.8843 10.8843 11.1468 11.1468 12.0055 12.0055 k = 0.1345 0.5479 0.3277 ( 1711 PWs) bands (ev): -28.4715 -28.4715 -11.3764 -11.3764 -10.3656 -10.3656 -10.0913 -10.0913 -7.4776 -7.4776 1.3626 1.3626 2.4775 2.4775 2.9428 2.9428 4.3916 4.3916 9.9835 9.9835 10.9318 10.9318 11.1451 11.1451 11.9646 11.9646 k = 0.1223 0.5441 0.3328 ( 1713 PWs) bands (ev): -28.4715 -28.4715 -11.3772 -11.3772 -10.3668 -10.3668 -10.0888 -10.0888 -7.4737 -7.4737 1.3420 1.3420 2.4876 2.4876 2.9401 2.9401 4.3963 4.3963 9.9773 9.9773 10.9743 10.9743 11.1456 11.1456 11.9285 11.9285 k = 0.1101 0.5403 0.3379 ( 1712 PWs) bands (ev): -28.4716 -28.4716 -11.3778 -11.3778 -10.3679 -10.3679 -10.0864 -10.0864 -7.4702 -7.4702 1.3226 1.3226 2.4972 2.4972 2.9377 2.9377 4.4010 4.4010 9.9728 9.9728 11.0115 11.0115 11.1479 11.1479 11.8975 11.8975 k = 0.0978 0.5364 0.3429 ( 1712 PWs) bands (ev): -28.4716 -28.4716 -11.3785 -11.3785 -10.3689 -10.3689 -10.0843 -10.0843 -7.4670 -7.4670 1.3048 1.3048 2.5061 2.5061 2.9355 2.9355 4.4056 4.4056 9.9696 9.9696 11.0429 11.0429 11.1517 11.1517 11.8721 11.8721 k = 0.0856 0.5326 0.3480 ( 1712 PWs) bands (ev): -28.4716 -28.4716 -11.3790 -11.3790 -10.3698 -10.3698 -10.0823 -10.0823 -7.4641 -7.4641 1.2887 1.2887 2.5142 2.5142 2.9336 2.9336 4.4099 4.4099 9.9676 9.9676 11.0684 11.0684 11.1567 11.1567 11.8522 11.8522 k = 0.0734 0.5287 0.3530 ( 1711 PWs) bands (ev): -28.4717 -28.4717 -11.3795 -11.3795 -10.3705 -10.3705 -10.0806 -10.0806 -7.4616 -7.4616 1.2745 1.2745 2.5213 2.5213 2.9319 2.9319 4.4138 4.4138 9.9665 9.9665 11.0882 11.0882 11.1624 11.1624 11.8376 11.8376 k = 0.0612 0.5249 0.3581 ( 1713 PWs) bands (ev): -28.4717 -28.4717 -11.3800 -11.3800 -10.3712 -10.3712 -10.0791 -10.0791 -7.4595 -7.4595 1.2622 1.2622 2.5274 2.5274 2.9304 2.9304 4.4173 4.4173 9.9661 9.9661 11.1028 11.1028 11.1684 11.1684 11.8276 11.8276 k = 0.0489 0.5211 0.3632 ( 1715 PWs) bands (ev): -28.4717 -28.4717 -11.3803 -11.3803 -10.3717 -10.3717 -10.0779 -10.0779 -7.4577 -7.4577 1.2521 1.2521 2.5326 2.5326 2.9293 2.9293 4.4203 4.4203 9.9662 9.9662 11.1130 11.1130 11.1743 11.1743 11.8213 11.8213 k = 0.0367 0.5172 0.3682 ( 1721 PWs) bands (ev): -28.4718 -28.4718 -11.3806 -11.3806 -10.3721 -10.3721 -10.0770 -10.0770 -7.4563 -7.4563 1.2441 1.2441 2.5365 2.5365 2.9283 2.9283 4.4227 4.4227 9.9665 9.9665 11.1197 11.1197 11.1796 11.1796 11.8179 11.8179 k = 0.0245 0.5134 0.3733 ( 1719 PWs) bands (ev): -28.4718 -28.4718 -11.3808 -11.3808 -10.3724 -10.3724 -10.0763 -10.0763 -7.4553 -7.4553 1.2383 1.2383 2.5394 2.5394 2.9277 2.9277 4.4244 4.4244 9.9668 9.9668 11.1237 11.1237 11.1838 11.1838 11.8162 11.8162 k = 0.0122 0.5095 0.3784 ( 1718 PWs) bands (ev): -28.4718 -28.4718 -11.3809 -11.3809 -10.3725 -10.3725 -10.0758 -10.0758 -7.4547 -7.4547 1.2349 1.2349 2.5412 2.5412 2.9273 2.9273 4.4255 4.4255 9.9671 9.9671 11.1258 11.1258 11.1865 11.1865 11.8155 11.8155 k = 0.0000 0.5057 0.3834 ( 1718 PWs) bands (ev): -28.4718 -28.4718 -11.3810 -11.3810 -10.3726 -10.3726 -10.0757 -10.0757 -7.4545 -7.4545 1.2337 1.2337 2.5418 2.5418 2.9272 2.9272 4.4259 4.4259 9.9672 9.9672 11.1264 11.1264 11.1874 11.1874 11.8153 11.8153 k = 0.0000 0.5057 0.3834 ( 1718 PWs) bands (ev): -28.4718 -28.4718 -11.3810 -11.3810 -10.3726 -10.3726 -10.0757 -10.0757 -7.4545 -7.4545 1.2337 1.2337 2.5418 2.5418 2.9272 2.9272 4.4259 4.4259 9.9672 9.9672 11.1264 11.1264 11.1874 11.1874 11.8153 11.8153 k = 0.0064 0.4982 0.3933 ( 1716 PWs) bands (ev): -28.4718 -28.4718 -11.3809 -11.3809 -10.3725 -10.3725 -10.0758 -10.0758 -7.4550 -7.4550 1.2346 1.2346 2.5425 2.5425 2.9272 2.9272 4.4261 4.4261 9.9622 9.9622 11.0530 11.0530 11.2532 11.2532 11.8255 11.8255 k = 0.0128 0.4908 0.4031 ( 1720 PWs) bands (ev): -28.4717 -28.4717 -11.3807 -11.3807 -10.3723 -10.3723 -10.0763 -10.0763 -7.4566 -7.4566 1.2371 1.2371 2.5445 2.5445 2.9274 2.9274 4.4269 4.4269 9.9472 9.9472 10.9509 10.9509 11.3320 11.3320 11.8560 11.8560 k = 0.0192 0.4833 0.4129 ( 1720 PWs) bands (ev): -28.4717 -28.4717 -11.3804 -11.3804 -10.3718 -10.3718 -10.0770 -10.0770 -7.4592 -7.4592 1.2414 1.2414 2.5479 2.5479 2.9277 2.9277 4.4282 4.4282 9.9231 9.9231 10.8443 10.8443 11.4001 11.4001 11.9068 11.9068 k = 0.0256 0.4759 0.4227 ( 1718 PWs) bands (ev): -28.4716 -28.4716 -11.3800 -11.3800 -10.3712 -10.3712 -10.0781 -10.0781 -7.4628 -7.4628 1.2473 1.2473 2.5527 2.5527 2.9281 2.9281 4.4300 4.4300 9.8906 9.8906 10.7355 10.7355 11.4567 11.4567 11.9762 11.9762 k = 0.0321 0.4684 0.4326 ( 1716 PWs) bands (ev): -28.4714 -28.4714 -11.3795 -11.3795 -10.3705 -10.3705 -10.0794 -10.0794 -7.4674 -7.4674 1.2548 1.2548 2.5587 2.5587 2.9286 2.9286 4.4324 4.4324 9.8507 9.8507 10.6258 10.6258 11.5039 11.5039 12.0606 12.0606 k = 0.0385 0.4610 0.4424 ( 1716 PWs) bands (ev): -28.4713 -28.4713 -11.3788 -11.3788 -10.3695 -10.3695 -10.0810 -10.0810 -7.4729 -7.4729 1.2639 1.2639 2.5660 2.5660 2.9291 2.9291 4.4353 4.4353 9.8046 9.8046 10.5161 10.5161 11.5452 11.5452 12.1556 12.1556 k = 0.0449 0.4535 0.4522 ( 1718 PWs) bands (ev): -28.4711 -28.4711 -11.3781 -11.3781 -10.3684 -10.3684 -10.0828 -10.0828 -7.4794 -7.4794 1.2746 1.2746 2.5745 2.5745 2.9298 2.9298 4.4386 4.4386 9.7534 9.7534 10.4068 10.4068 11.5834 11.5834 12.2571 12.2571 k = 0.0513 0.4461 0.4621 ( 1720 PWs) bands (ev): -28.4709 -28.4709 -11.3773 -11.3773 -10.3672 -10.3672 -10.0848 -10.0848 -7.4868 -7.4868 1.2867 1.2867 2.5842 2.5842 2.9305 2.9305 4.4424 4.4424 9.6981 9.6981 10.2984 10.2984 11.6207 11.6207 12.3589 12.3589 k = 0.0577 0.4386 0.4719 ( 1718 PWs) bands (ev): -28.4707 -28.4707 -11.3765 -11.3765 -10.3658 -10.3658 -10.0871 -10.0871 -7.4950 -7.4950 1.3002 1.3002 2.5950 2.5950 2.9314 2.9314 4.4466 4.4466 9.6398 9.6398 10.1914 10.1914 11.6586 11.6586 12.4464 12.4464 k = 0.0641 0.4312 0.4817 ( 1718 PWs) bands (ev): -28.4705 -28.4705 -11.3755 -11.3755 -10.3642 -10.3642 -10.0895 -10.0895 -7.5041 -7.5041 1.3150 1.3150 2.6069 2.6069 2.9324 2.9324 4.4513 4.4513 9.5791 9.5791 10.0859 10.0859 11.6979 11.6979 12.5294 12.5294 k = 0.0705 0.4237 0.4916 ( 1718 PWs) bands (ev): -28.4702 -28.4702 -11.3746 -11.3746 -10.3625 -10.3625 -10.0921 -10.0921 -7.5138 -7.5138 1.3311 1.3311 2.6197 2.6197 2.9334 2.9334 4.4564 4.4564 9.5169 9.5169 9.9822 9.9822 11.7392 11.7392 12.6132 12.6132 k = 0.0769 0.4163 0.5014 ( 1720 PWs) bands (ev): -28.4699 -28.4699 -11.3735 -11.3735 -10.3606 -10.3606 -10.0948 -10.0948 -7.5243 -7.5243 1.3482 1.3482 2.6334 2.6334 2.9344 2.9344 4.4618 4.4618 9.4538 9.4538 9.8806 9.8806 11.7830 11.7830 12.6968 12.6968 k = 0.0833 0.4088 0.5112 ( 1716 PWs) bands (ev): -28.4696 -28.4696 -11.3725 -11.3725 -10.3586 -10.3586 -10.0976 -10.0976 -7.5354 -7.5354 1.3665 1.3665 2.6478 2.6478 2.9357 2.9357 4.4676 4.4676 9.3903 9.3903 9.7813 9.7813 11.8294 11.8294 12.7771 12.7771 k = 0.0897 0.4013 0.5211 ( 1716 PWs) bands (ev): -28.4693 -28.4693 -11.3715 -11.3715 -10.3565 -10.3565 -10.1005 -10.1005 -7.5471 -7.5471 1.3856 1.3856 2.6630 2.6630 2.9369 2.9369 4.4737 4.4737 9.3269 9.3269 9.6844 9.6844 11.8785 11.8785 12.8495 12.8495 k = 0.0962 0.3939 0.5309 ( 1716 PWs) bands (ev): -28.4690 -28.4690 -11.3704 -11.3704 -10.3542 -10.3542 -10.1034 -10.1034 -7.5593 -7.5593 1.4056 1.4056 2.6788 2.6788 2.9382 2.9382 4.4800 4.4800 9.2640 9.2640 9.5901 9.5901 11.9306 11.9306 12.9056 12.9056 k = 0.1026 0.3864 0.5407 ( 1716 PWs) bands (ev): -28.4687 -28.4687 -11.3694 -11.3694 -10.3519 -10.3519 -10.1064 -10.1064 -7.5718 -7.5718 1.4262 1.4262 2.6950 2.6950 2.9396 2.9396 4.4866 4.4866 9.2019 9.2019 9.4986 9.4986 11.9855 11.9855 12.9366 12.9366 k = 0.1090 0.3790 0.5506 ( 1712 PWs) bands (ev): -28.4683 -28.4683 -11.3684 -11.3684 -10.3494 -10.3494 -10.1094 -10.1094 -7.5847 -7.5847 1.4475 1.4475 2.7116 2.7116 2.9410 2.9410 4.4934 4.4934 9.1409 9.1409 9.4100 9.4100 12.0433 12.0433 12.9411 12.9411 k = 0.1154 0.3715 0.5604 ( 1714 PWs) bands (ev): -28.4680 -28.4680 -11.3674 -11.3674 -10.3468 -10.3468 -10.1123 -10.1123 -7.5979 -7.5979 1.4692 1.4692 2.7284 2.7284 2.9424 2.9424 4.5003 4.5003 9.0812 9.0812 9.3244 9.3244 12.1039 12.1039 12.9267 12.9267 k = 0.1218 0.3641 0.5702 ( 1718 PWs) bands (ev): -28.4676 -28.4676 -11.3665 -11.3665 -10.3442 -10.3442 -10.1151 -10.1151 -7.6112 -7.6112 1.4912 1.4912 2.7453 2.7453 2.9439 2.9439 4.5074 4.5074 9.0232 9.0232 9.2420 9.2420 12.1673 12.1673 12.9015 12.9015 k = 0.1282 0.3566 0.5800 ( 1718 PWs) bands (ev): -28.4673 -28.4673 -11.3656 -11.3656 -10.3415 -10.3415 -10.1179 -10.1179 -7.6247 -7.6247 1.5134 1.5134 2.7622 2.7622 2.9455 2.9455 4.5145 4.5145 8.9669 8.9669 9.1630 9.1630 12.2332 12.2332 12.8708 12.8708 k = 0.1346 0.3492 0.5899 ( 1718 PWs) bands (ev): -28.4669 -28.4669 -11.3648 -11.3648 -10.3388 -10.3388 -10.1206 -10.1206 -7.6381 -7.6381 1.5356 1.5356 2.7790 2.7790 2.9471 2.9471 4.5217 4.5217 8.9127 8.9127 9.0874 9.0874 12.3017 12.3017 12.8375 12.8375 k = 0.1410 0.3417 0.5997 ( 1716 PWs) bands (ev): -28.4666 -28.4666 -11.3641 -11.3641 -10.3361 -10.3361 -10.1232 -10.1232 -7.6515 -7.6515 1.5578 1.5578 2.7955 2.7955 2.9487 2.9487 4.5288 4.5288 8.8605 8.8605 9.0153 9.0153 12.3723 12.3723 12.8033 12.8033 k = 0.1474 0.3343 0.6095 ( 1712 PWs) bands (ev): -28.4662 -28.4662 -11.3634 -11.3634 -10.3334 -10.3334 -10.1257 -10.1257 -7.6647 -7.6647 1.5797 1.5797 2.8116 2.8116 2.9504 2.9504 4.5359 4.5359 8.8107 8.8107 8.9468 8.9468 12.4449 12.4449 12.7692 12.7692 k = 0.1538 0.3268 0.6194 ( 1714 PWs) bands (ev): -28.4659 -28.4659 -11.3628 -11.3628 -10.3307 -10.3307 -10.1280 -10.1280 -7.6776 -7.6776 1.6012 1.6012 2.8270 2.8270 2.9522 2.9522 4.5428 4.5428 8.7633 8.7633 8.8821 8.8821 12.5188 12.5188 12.7361 12.7361 k = 0.1603 0.3193 0.6292 ( 1716 PWs) bands (ev): -28.4656 -28.4656 -11.3622 -11.3622 -10.3280 -10.3280 -10.1301 -10.1301 -7.6902 -7.6902 1.6223 1.6223 2.8419 2.8419 2.9541 2.9541 4.5496 4.5496 8.7184 8.7184 8.8212 8.8212 12.5922 12.5922 12.7060 12.7060 k = 0.1667 0.3119 0.6390 ( 1714 PWs) bands (ev): -28.4653 -28.4653 -11.3617 -11.3617 -10.3254 -10.3254 -10.1321 -10.1321 -7.7024 -7.7024 1.6426 1.6426 2.8559 2.8559 2.9561 2.9561 4.5562 4.5562 8.6761 8.6761 8.7642 8.7642 12.6463 12.6463 12.6974 12.6974 k = 0.1731 0.3044 0.6489 ( 1718 PWs) bands (ev): -28.4650 -28.4650 -11.3613 -11.3613 -10.3229 -10.3229 -10.1339 -10.1339 -7.7141 -7.7141 1.6622 1.6622 2.8690 2.8690 2.9582 2.9582 4.5624 4.5624 8.6366 8.6366 8.7112 8.7112 12.6328 12.6328 12.7584 12.7584 k = 0.1795 0.2970 0.6587 ( 1718 PWs) bands (ev): -28.4647 -28.4647 -11.3610 -11.3610 -10.3205 -10.3205 -10.1356 -10.1356 -7.7251 -7.7251 1.6808 1.6808 2.8809 2.8809 2.9605 2.9605 4.5685 4.5685 8.5999 8.5999 8.6623 8.6623 12.6069 12.6069 12.8332 12.8332 k = 0.1859 0.2895 0.6685 ( 1720 PWs) bands (ev): -28.4644 -28.4644 -11.3607 -11.3607 -10.3182 -10.3182 -10.1371 -10.1371 -7.7355 -7.7355 1.6984 1.6984 2.8917 2.8917 2.9631 2.9631 4.5741 4.5741 8.5661 8.5661 8.6174 8.6174 12.5814 12.5814 12.9079 12.9079 k = 0.1923 0.2821 0.6784 ( 1724 PWs) bands (ev): -28.4642 -28.4642 -11.3604 -11.3604 -10.3161 -10.3161 -10.1384 -10.1384 -7.7452 -7.7452 1.7148 1.7148 2.9011 2.9011 2.9658 2.9658 4.5794 4.5794 8.5353 8.5353 8.5767 8.5767 12.5576 12.5576 12.9797 12.9797 k = 0.1987 0.2746 0.6882 ( 1722 PWs) bands (ev): -28.4640 -28.4640 -11.3602 -11.3602 -10.3142 -10.3142 -10.1396 -10.1396 -7.7540 -7.7540 1.7298 1.7298 2.9092 2.9092 2.9689 2.9689 4.5842 4.5842 8.5075 8.5075 8.5403 8.5403 12.5358 12.5358 13.0451 13.0451 k = 0.2051 0.2672 0.6980 ( 1720 PWs) bands (ev): -28.4638 -28.4638 -11.3601 -11.3601 -10.3125 -10.3125 -10.1405 -10.1405 -7.7620 -7.7620 1.7434 1.7434 2.9159 2.9159 2.9721 2.9721 4.5886 4.5886 8.4829 8.4829 8.5080 8.5080 12.5163 12.5163 13.0988 13.0988 k = 0.2115 0.2597 0.7079 ( 1714 PWs) bands (ev): -28.4636 -28.4636 -11.3600 -11.3600 -10.3109 -10.3109 -10.1414 -10.1414 -7.7690 -7.7690 1.7554 1.7554 2.9214 2.9214 2.9753 2.9753 4.5925 4.5925 8.4614 8.4614 8.4801 8.4801 12.4992 12.4992 13.1333 13.1333 k = 0.2179 0.2523 0.7177 ( 1712 PWs) bands (ev): -28.4634 -28.4634 -11.3599 -11.3599 -10.3096 -10.3096 -10.1421 -10.1421 -7.7750 -7.7750 1.7657 1.7657 2.9256 2.9256 2.9785 2.9785 4.5958 4.5958 8.4430 8.4430 8.4565 8.4565 12.4846 12.4846 13.1473 13.1473 k = 0.2244 0.2448 0.7275 ( 1710 PWs) bands (ev): -28.4633 -28.4633 -11.3598 -11.3598 -10.3085 -10.3085 -10.1426 -10.1426 -7.7800 -7.7800 1.7743 1.7743 2.9288 2.9288 2.9814 2.9814 4.5986 4.5986 8.4278 8.4278 8.4373 8.4373 12.4725 12.4725 13.1488 13.1488 k = 0.2308 0.2374 0.7374 ( 1702 PWs) bands (ev): -28.4632 -28.4632 -11.3598 -11.3598 -10.3076 -10.3076 -10.1431 -10.1431 -7.7839 -7.7839 1.7811 1.7811 2.9312 2.9312 2.9839 2.9839 4.6008 4.6008 8.4158 8.4158 8.4226 8.4226 12.4631 12.4631 13.1456 13.1456 k = 0.2372 0.2299 0.7472 ( 1702 PWs) bands (ev): -28.4632 -28.4632 -11.3597 -11.3597 -10.3070 -10.3070 -10.1433 -10.1433 -7.7867 -7.7867 1.7860 1.7860 2.9327 2.9327 2.9858 2.9858 4.6024 4.6024 8.4068 8.4068 8.4124 8.4124 12.4563 12.4563 13.1417 13.1417 k = 0.2436 0.2224 0.7570 ( 1704 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3066 -10.3066 -10.1435 -10.1435 -7.7884 -7.7884 1.7889 1.7889 2.9336 2.9336 2.9869 2.9869 4.6033 4.6033 8.4012 8.4012 8.4065 8.4065 12.4523 12.4523 13.1389 13.1389 k = 0.2500 0.2150 0.7668 ( 1704 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1436 -10.1436 -7.7890 -7.7890 1.7899 1.7899 2.9338 2.9338 2.9872 2.9872 4.6036 4.6036 8.3993 8.3993 8.4046 8.4046 12.4509 12.4509 13.1379 13.1379 k = 0.2500 0.2150 0.7668 ( 1704 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1436 -10.1436 -7.7890 -7.7890 1.7899 1.7899 2.9338 2.9338 2.9872 2.9872 4.6036 4.6036 8.3993 8.3993 8.4046 8.4046 12.4509 12.4509 13.1379 13.1379 k = 0.2581 0.2219 0.7577 ( 1705 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1435 -10.1435 -7.7889 -7.7889 1.7904 1.7904 2.9302 2.9302 2.9910 2.9910 4.6021 4.6021 8.3068 8.3068 8.5004 8.5004 12.4500 12.4500 13.1392 13.1392 k = 0.2661 0.2289 0.7486 ( 1705 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3067 -10.3067 -10.1433 -10.1433 -7.7884 -7.7884 1.7919 1.7919 2.9217 2.9217 2.9999 2.9999 4.5976 4.5976 8.2162 8.2162 8.6010 8.6010 12.4477 12.4477 13.1428 13.1428 k = 0.2742 0.2358 0.7394 ( 1708 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3070 -10.3070 -10.1431 -10.1431 -7.7876 -7.7876 1.7943 1.7943 2.9112 2.9112 3.0107 3.0107 4.5901 4.5901 8.1301 8.1301 8.7039 8.7039 12.4443 12.4443 13.1482 13.1482 k = 0.2823 0.2427 0.7303 ( 1714 PWs) bands (ev): -28.4632 -28.4632 -11.3597 -11.3597 -10.3074 -10.3074 -10.1427 -10.1427 -7.7866 -7.7866 1.7976 1.7976 2.9002 2.9002 3.0221 3.0221 4.5799 4.5799 8.0487 8.0487 8.8088 8.8088 12.4403 12.4403 13.1551 13.1551 k = 0.2903 0.2497 0.7211 ( 1713 PWs) bands (ev): -28.4632 -28.4632 -11.3598 -11.3598 -10.3079 -10.3079 -10.1423 -10.1423 -7.7851 -7.7851 1.8017 1.8017 2.8893 2.8893 3.0334 3.0334 4.5672 4.5672 7.9725 7.9725 8.9156 8.9156 12.4360 12.4360 13.1631 13.1631 k = 0.2984 0.2566 0.7120 ( 1713 PWs) bands (ev): -28.4633 -28.4633 -11.3598 -11.3598 -10.3085 -10.3085 -10.1418 -10.1418 -7.7834 -7.7834 1.8065 1.8065 2.8787 2.8787 3.0441 3.0441 4.5520 4.5520 7.9013 7.9013 9.0242 9.0242 12.4316 12.4316 13.1720 13.1720 k = 0.3065 0.2635 0.7028 ( 1715 PWs) bands (ev): -28.4634 -28.4634 -11.3598 -11.3598 -10.3091 -10.3091 -10.1414 -10.1414 -7.7814 -7.7814 1.8120 1.8120 2.8686 2.8686 3.0540 3.0540 4.5347 4.5347 7.8356 7.8356 9.1343 9.1343 12.4275 12.4275 13.1816 13.1816 k = 0.3145 0.2705 0.6937 ( 1715 PWs) bands (ev): -28.4634 -28.4634 -11.3599 -11.3599 -10.3098 -10.3098 -10.1410 -10.1410 -7.7790 -7.7790 1.8182 1.8182 2.8591 2.8591 3.0630 3.0630 4.5156 4.5156 7.7754 7.7754 9.2460 9.2460 12.4238 12.4238 13.1920 13.1920 k = 0.3226 0.2774 0.6845 ( 1719 PWs) bands (ev): -28.4635 -28.4635 -11.3599 -11.3599 -10.3105 -10.3105 -10.1406 -10.1406 -7.7764 -7.7764 1.8248 1.8248 2.8502 2.8502 3.0706 3.0706 4.4949 4.4949 7.7208 7.7208 9.3589 9.3589 12.4205 12.4205 13.2021 13.2021 k = 0.3306 0.2843 0.6754 ( 1717 PWs) bands (ev): -28.4636 -28.4636 -11.3600 -11.3600 -10.3112 -10.3112 -10.1404 -10.1404 -7.7733 -7.7733 1.8319 1.8319 2.8420 2.8420 3.0768 3.0768 4.4730 4.4730 7.6721 7.6721 9.4730 9.4730 12.4176 12.4176 13.1532 13.1532 k = 0.3387 0.2913 0.6662 ( 1719 PWs) bands (ev): -28.4637 -28.4637 -11.3601 -11.3601 -10.3119 -10.3119 -10.1402 -10.1402 -7.7700 -7.7700 1.8394 1.8394 2.8344 2.8344 3.0814 3.0814 4.4503 4.4503 7.6293 7.6293 9.5879 9.5879 12.4152 12.4152 13.0868 13.0868 k = 0.3468 0.2982 0.6571 ( 1717 PWs) bands (ev): -28.4638 -28.4638 -11.3601 -11.3601 -10.3127 -10.3127 -10.1402 -10.1402 -7.7664 -7.7664 1.8472 1.8472 2.8276 2.8276 3.0841 3.0841 4.4271 4.4271 7.5927 7.5927 9.7034 9.7034 12.4131 12.4131 13.0148 13.0148 k = 0.3548 0.3051 0.6479 ( 1716 PWs) bands (ev): -28.4639 -28.4639 -11.3602 -11.3602 -10.3133 -10.3133 -10.1403 -10.1403 -7.7625 -7.7625 1.8552 1.8552 2.8215 2.8215 3.0847 3.0847 4.4038 4.4038 7.5622 7.5622 9.8194 9.8194 12.4111 12.4111 12.9379 12.9379 k = 0.3629 0.3121 0.6388 ( 1719 PWs) bands (ev): -28.4640 -28.4640 -11.3603 -11.3603 -10.3140 -10.3140 -10.1406 -10.1406 -7.7583 -7.7583 1.8632 1.8632 2.8161 2.8161 3.0831 3.0831 4.3809 4.3809 7.5380 7.5380 9.9354 9.9354 12.4092 12.4092 12.8567 12.8567 k = 0.3710 0.3190 0.6296 ( 1715 PWs) bands (ev): -28.4641 -28.4641 -11.3604 -11.3604 -10.3146 -10.3146 -10.1410 -10.1410 -7.7539 -7.7539 1.8712 1.8712 2.8114 2.8114 3.0790 3.0790 4.3588 4.3588 7.5203 7.5203 10.0512 10.0512 12.4069 12.4069 12.7717 12.7717 k = 0.3790 0.3260 0.6205 ( 1714 PWs) bands (ev): -28.4642 -28.4642 -11.3605 -11.3605 -10.3151 -10.3151 -10.1417 -10.1417 -7.7491 -7.7491 1.8789 1.8789 2.8075 2.8075 3.0725 3.0725 4.3377 4.3377 7.5089 7.5089 10.1664 10.1664 12.4042 12.4042 12.6835 12.6835 k = 0.3871 0.3329 0.6113 ( 1712 PWs) bands (ev): -28.4644 -28.4644 -11.3605 -11.3605 -10.3155 -10.3155 -10.1425 -10.1425 -7.7442 -7.7442 1.8864 1.8864 2.8043 2.8043 3.0634 3.0634 4.3182 4.3182 7.5041 7.5041 10.2807 10.2807 12.4005 12.4005 12.5927 12.5927 k = 0.3952 0.3398 0.6022 ( 1714 PWs) bands (ev): -28.4645 -28.4645 -11.3606 -11.3606 -10.3158 -10.3158 -10.1435 -10.1435 -7.7390 -7.7390 1.8934 1.8934 2.8018 2.8018 3.0518 3.0518 4.3004 4.3004 7.5057 7.5057 10.3935 10.3935 12.3947 12.3947 12.5008 12.5008 k = 0.4032 0.3468 0.5931 ( 1712 PWs) bands (ev): -28.4646 -28.4646 -11.3607 -11.3607 -10.3161 -10.3161 -10.1447 -10.1447 -7.7336 -7.7336 1.8997 1.8997 2.8001 2.8001 3.0377 3.0377 4.2847 4.2847 7.5139 7.5139 10.5043 10.5043 12.3763 12.3763 12.4187 12.4187 k = 0.4113 0.3537 0.5839 ( 1712 PWs) bands (ev): -28.4647 -28.4647 -11.3607 -11.3607 -10.3162 -10.3162 -10.1461 -10.1461 -7.7281 -7.7281 1.9052 1.9052 2.7992 2.7992 3.0213 3.0213 4.2713 4.2713 7.5286 7.5286 10.6125 10.6125 12.2984 12.2984 12.3934 12.3934 k = 0.4194 0.3606 0.5748 ( 1714 PWs) bands (ev): -28.4649 -28.4649 -11.3607 -11.3607 -10.3163 -10.3163 -10.1476 -10.1476 -7.7224 -7.7224 1.9096 1.9096 2.7989 2.7989 3.0030 3.0030 4.2602 4.2602 7.5498 7.5498 10.7175 10.7175 12.2023 12.2023 12.3839 12.3839 k = 0.4274 0.3676 0.5656 ( 1714 PWs) bands (ev): -28.4650 -28.4650 -11.3608 -11.3608 -10.3162 -10.3162 -10.1493 -10.1493 -7.7166 -7.7166 1.9127 1.9127 2.7994 2.7994 2.9829 2.9829 4.2515 4.2515 7.5774 7.5774 10.8186 10.8186 12.1038 12.1038 12.3747 12.3747 k = 0.4355 0.3745 0.5565 ( 1712 PWs) bands (ev): -28.4652 -28.4652 -11.3607 -11.3607 -10.3161 -10.3161 -10.1511 -10.1511 -7.7107 -7.7107 1.9144 1.9144 2.8007 2.8007 2.9615 2.9615 4.2453 4.2453 7.6114 7.6114 10.9149 10.9149 12.0046 12.0046 12.3645 12.3645 k = 0.4435 0.3814 0.5473 ( 1712 PWs) bands (ev): -28.4653 -28.4653 -11.3607 -11.3607 -10.3158 -10.3158 -10.1530 -10.1530 -7.7048 -7.7048 1.9144 1.9144 2.8026 2.8026 2.9393 2.9393 4.2416 4.2416 7.6517 7.6517 11.0054 11.0054 11.9053 11.9053 12.3530 12.3530 k = 0.4516 0.3884 0.5382 ( 1708 PWs) bands (ev): -28.4655 -28.4655 -11.3606 -11.3606 -10.3155 -10.3155 -10.1549 -10.1549 -7.6988 -7.6988 1.9125 1.9125 2.8053 2.8053 2.9168 2.9168 4.2403 4.2403 7.6983 7.6983 11.0890 11.0890 11.8065 11.8065 12.3402 12.3402 k = 0.4597 0.3953 0.5290 ( 1712 PWs) bands (ev): -28.4656 -28.4656 -11.3606 -11.3606 -10.3151 -10.3151 -10.1569 -10.1569 -7.6929 -7.6929 1.9084 1.9084 2.8085 2.8085 2.8943 2.8943 4.2413 4.2413 7.7508 7.7508 11.1643 11.1643 11.7091 11.7091 12.3259 12.3259 k = 0.4677 0.4022 0.5199 ( 1712 PWs) bands (ev): -28.4658 -28.4658 -11.3604 -11.3604 -10.3146 -10.3146 -10.1588 -10.1588 -7.6871 -7.6871 1.9020 1.9020 2.8123 2.8123 2.8726 2.8726 4.2446 4.2446 7.8094 7.8094 11.2288 11.2288 11.6150 11.6150 12.3103 12.3103 k = 0.4758 0.4092 0.5107 ( 1711 PWs) bands (ev): -28.4660 -28.4660 -11.3603 -11.3603 -10.3140 -10.3140 -10.1608 -10.1608 -7.6813 -7.6813 1.8932 1.8932 2.8162 2.8162 2.8525 2.8525 4.2501 4.2501 7.8738 7.8738 11.2769 11.2769 11.5292 11.5292 12.2932 12.2932 k = 0.4839 0.4161 0.5016 ( 1705 PWs) bands (ev): -28.4661 -28.4661 -11.3601 -11.3601 -10.3134 -10.3134 -10.1626 -10.1626 -7.6756 -7.6756 1.8819 1.8819 2.8175 2.8175 2.8370 2.8370 4.2576 4.2576 7.9438 7.9438 11.2910 11.2910 11.4687 11.4687 12.2748 12.2748 k = 0.4919 0.4230 0.4924 ( 1703 PWs) bands (ev): -28.4663 -28.4663 -11.3598 -11.3598 -10.3127 -10.3127 -10.1644 -10.1644 -7.6701 -7.6701 1.8679 1.8679 2.8079 2.8079 2.8347 2.8347 4.2671 4.2671 8.0193 8.0193 11.2478 11.2478 11.4566 11.4566 12.2550 12.2550 k = 0.5000 0.4300 0.4833 ( 1702 PWs) bands (ev): -28.4665 -28.4665 -11.3595 -11.3595 -10.3120 -10.3120 -10.1660 -10.1660 -7.6649 -7.6649 1.8514 1.8514 2.7933 2.7933 2.8400 2.8400 4.2784 4.2784 8.1002 8.1002 11.1697 11.1697 11.4702 11.4702 12.2340 12.2340 k = 0.5000 0.4300 0.4833 ( 1702 PWs) bands (ev): -28.4665 -28.4665 -11.3595 -11.3595 -10.3120 -10.3120 -10.1660 -10.1660 -7.6649 -7.6649 1.8514 1.8514 2.7933 2.7933 2.8400 2.8400 4.2784 4.2784 8.1002 8.1002 11.1697 11.1697 11.4702 11.4702 12.2340 12.2340 k = 0.5000 0.4300 0.4695 ( 1706 PWs) bands (ev): -28.4668 -28.4668 -11.3590 -11.3590 -10.3107 -10.3107 -10.1683 -10.1683 -7.6576 -7.6576 1.8249 1.8249 2.7722 2.7722 2.8508 2.8508 4.2967 4.2967 8.2280 8.2280 11.0407 11.0407 11.4950 11.4950 12.2002 12.2002 k = 0.5000 0.4300 0.4557 ( 1706 PWs) bands (ev): -28.4671 -28.4671 -11.3583 -11.3583 -10.3092 -10.3092 -10.1704 -10.1704 -7.6512 -7.6512 1.7988 1.7988 2.7537 2.7537 2.8628 2.8628 4.3150 4.3150 8.3595 8.3595 10.9117 10.9117 11.5205 11.5205 12.1644 12.1644 k = 0.5000 0.4300 0.4419 ( 1702 PWs) bands (ev): -28.4675 -28.4675 -11.3575 -11.3575 -10.3073 -10.3073 -10.1725 -10.1725 -7.6459 -7.6459 1.7731 1.7731 2.7381 2.7381 2.8755 2.8755 4.3332 4.3332 8.4945 8.4945 10.7830 10.7830 11.5467 11.5467 12.1270 12.1270 k = 0.5000 0.4300 0.4281 ( 1706 PWs) bands (ev): -28.4678 -28.4678 -11.3566 -11.3566 -10.3051 -10.3051 -10.1745 -10.1745 -7.6417 -7.6417 1.7481 1.7481 2.7258 2.7258 2.8890 2.8890 4.3513 4.3513 8.6328 8.6328 10.6548 10.6548 11.5735 11.5735 12.0883 12.0883 k = 0.5000 0.4300 0.4142 ( 1696 PWs) bands (ev): -28.4681 -28.4681 -11.3556 -11.3556 -10.3025 -10.3025 -10.1764 -10.1764 -7.6387 -7.6387 1.7238 1.7238 2.7168 2.7168 2.9031 2.9031 4.3694 4.3694 8.7741 8.7741 10.5273 10.5273 11.6008 11.6008 12.0486 12.0486 k = 0.5000 0.4300 0.4004 ( 1696 PWs) bands (ev): -28.4684 -28.4684 -11.3544 -11.3544 -10.2996 -10.2996 -10.1782 -10.1782 -7.6369 -7.6369 1.7001 1.7001 2.7113 2.7113 2.9179 2.9179 4.3872 4.3872 8.9184 8.9184 10.4008 10.4008 11.6285 11.6285 12.0081 12.0081 k = 0.5000 0.4300 0.3866 ( 1696 PWs) bands (ev): -28.4688 -28.4688 -11.3531 -11.3531 -10.2964 -10.2964 -10.1798 -10.1798 -7.6363 -7.6363 1.6772 1.6772 2.7094 2.7094 2.9332 2.9332 4.4048 4.4048 9.0653 9.0653 10.2756 10.2756 11.6564 11.6564 11.9670 11.9670 k = 0.5000 0.4300 0.3728 ( 1696 PWs) bands (ev): -28.4691 -28.4691 -11.3517 -11.3517 -10.2929 -10.2929 -10.1814 -10.1814 -7.6370 -7.6370 1.6551 1.6551 2.7110 2.7110 2.9492 2.9492 4.4222 4.4222 9.2148 9.2148 10.1518 10.1518 11.6846 11.6846 11.9253 11.9253 k = 0.5000 0.4300 0.3590 ( 1700 PWs) bands (ev): -28.4694 -28.4694 -11.3502 -11.3502 -10.2890 -10.2890 -10.1828 -10.1828 -7.6390 -7.6390 1.6338 1.6338 2.7161 2.7161 2.9657 2.9657 4.4394 4.4394 9.3666 9.3666 10.0298 10.0298 11.7129 11.7129 11.8833 11.8833 k = 0.5000 0.4300 0.3452 ( 1696 PWs) bands (ev): -28.4698 -28.4698 -11.3486 -11.3486 -10.2847 -10.2847 -10.1841 -10.1841 -7.6422 -7.6422 1.6134 1.6134 2.7248 2.7248 2.9827 2.9827 4.4562 4.4562 9.5205 9.5205 9.9097 9.9097 11.7410 11.7410 11.8411 11.8411 k = 0.5000 0.4300 0.3314 ( 1696 PWs) bands (ev): -28.4701 -28.4701 -11.3468 -11.3468 -10.2802 -10.2802 -10.1853 -10.1853 -7.6467 -7.6467 1.5938 1.5938 2.7369 2.7369 3.0003 3.0003 4.4728 4.4728 9.6763 9.6763 9.7918 9.7918 11.7675 11.7675 11.8000 11.8000 k = 0.5000 0.4300 0.3176 ( 1704 PWs) bands (ev): -28.4704 -28.4704 -11.3450 -11.3450 -10.2754 -10.2754 -10.1864 -10.1864 -7.6523 -7.6523 1.5751 1.5751 2.7521 2.7521 3.0182 3.0182 4.4889 4.4889 9.6762 9.6762 9.8338 9.8338 11.7522 11.7522 11.8002 11.8002 k = 0.5000 0.4300 0.3038 ( 1704 PWs) bands (ev): -28.4707 -28.4707 -11.3431 -11.3431 -10.2703 -10.2703 -10.1874 -10.1874 -7.6590 -7.6590 1.5573 1.5573 2.7707 2.7707 3.0365 3.0365 4.5046 4.5046 9.5633 9.5633 9.9927 9.9927 11.7094 11.7094 11.8271 11.8271 k = 0.5000 0.4300 0.2900 ( 1700 PWs) bands (ev): -28.4710 -28.4710 -11.3411 -11.3411 -10.2649 -10.2649 -10.1882 -10.1882 -7.6667 -7.6667 1.5404 1.5404 2.7922 2.7922 3.0551 3.0551 4.5200 4.5200 9.4532 9.4532 10.1529 10.1529 11.6653 11.6653 11.8545 11.8545 k = 0.5000 0.4300 0.2762 ( 1700 PWs) bands (ev): -28.4714 -28.4714 -11.3391 -11.3391 -10.2594 -10.2594 -10.1890 -10.1890 -7.6754 -7.6754 1.5244 1.5244 2.8165 2.8165 3.0740 3.0740 4.5348 4.5348 9.3462 9.3462 10.3138 10.3138 11.6205 11.6205 11.8815 11.8815 k = 0.5000 0.4300 0.2624 ( 1706 PWs) bands (ev): -28.4717 -28.4717 -11.3371 -11.3371 -10.2536 -10.2536 -10.1896 -10.1896 -7.6848 -7.6848 1.5093 1.5093 2.8432 2.8432 3.0930 3.0930 4.5491 4.5491 9.2425 9.2425 10.4753 10.4753 11.5749 11.5749 11.9080 11.9080 k = 0.5000 0.4300 0.2485 ( 1696 PWs) bands (ev): -28.4719 -28.4719 -11.3350 -11.3350 -10.2477 -10.2477 -10.1901 -10.1901 -7.6950 -7.6950 1.4951 1.4951 2.8723 2.8723 3.1122 3.1122 4.5628 4.5628 9.1423 9.1423 10.6370 10.6370 11.5285 11.5285 11.9339 11.9339 k = 0.5000 0.4300 0.2347 ( 1696 PWs) bands (ev): -28.4722 -28.4722 -11.3329 -11.3329 -10.2418 -10.2418 -10.1905 -10.1905 -7.7058 -7.7058 1.4817 1.4817 2.9032 2.9032 3.1313 3.1313 4.5759 4.5759 9.0458 9.0458 10.7983 10.7983 11.4812 11.4812 11.9590 11.9590 k = 0.5000 0.4300 0.2209 ( 1700 PWs) bands (ev): -28.4725 -28.4725 -11.3308 -11.3308 -10.2357 -10.2357 -10.1908 -10.1908 -7.7171 -7.7171 1.4692 1.4692 2.9357 2.9357 3.1503 3.1503 4.5883 4.5883 8.9532 8.9532 10.9586 10.9586 11.4329 11.4329 11.9833 11.9833 k = 0.5000 0.4300 0.2071 ( 1704 PWs) bands (ev): -28.4728 -28.4728 -11.3288 -11.3288 -10.2298 -10.2298 -10.1909 -10.1909 -7.7287 -7.7287 1.4576 1.4576 2.9695 2.9695 3.1691 3.1691 4.6001 4.6001 8.8649 8.8649 11.1174 11.1174 11.3837 11.3837 12.0065 12.0065 k = 0.5000 0.4300 0.1933 ( 1708 PWs) bands (ev): -28.4730 -28.4730 -11.3268 -11.3268 -10.2239 -10.2239 -10.1909 -10.1909 -7.7405 -7.7405 1.4468 1.4468 3.0041 3.0041 3.1875 3.1875 4.6112 4.6112 8.7809 8.7809 11.2734 11.2734 11.3338 11.3338 12.0287 12.0287 k = 0.5000 0.4300 0.1795 ( 1706 PWs) bands (ev): -28.4733 -28.4733 -11.3248 -11.3248 -10.2182 -10.2182 -10.1906 -10.1906 -7.7523 -7.7523 1.4368 1.4368 3.0391 3.0391 3.2056 3.2056 4.6215 4.6215 8.7015 8.7015 11.2826 11.2826 11.4262 11.4262 12.0497 12.0497 k = 0.5000 0.4300 0.1657 ( 1706 PWs) bands (ev): -28.4735 -28.4735 -11.3230 -11.3230 -10.2130 -10.2130 -10.1901 -10.1901 -7.7640 -7.7640 1.4277 1.4277 3.0740 3.0740 3.2231 3.2231 4.6310 4.6310 8.6269 8.6269 11.2315 11.2315 11.5729 11.5729 12.0694 12.0694 k = 0.5000 0.4300 0.1519 ( 1696 PWs) bands (ev): -28.4737 -28.4737 -11.3212 -11.3212 -10.2083 -10.2083 -10.1891 -10.1891 -7.7754 -7.7754 1.4193 1.4193 3.1085 3.1085 3.2400 3.2400 4.6399 4.6399 8.5573 8.5573 11.1804 11.1804 11.7116 11.7116 12.0879 12.0879 k = 0.5000 0.4300 0.1381 ( 1696 PWs) bands (ev): -28.4739 -28.4739 -11.3195 -11.3195 -10.2044 -10.2044 -10.1876 -10.1876 -7.7864 -7.7864 1.4118 1.4118 3.1419 3.1419 3.2560 3.2560 4.6478 4.6478 8.4930 8.4930 11.1299 11.1299 11.8383 11.8383 12.1049 12.1049 k = 0.5000 0.4300 0.1243 ( 1700 PWs) bands (ev): -28.4741 -28.4741 -11.3179 -11.3179 -10.2016 -10.2016 -10.1852 -10.1852 -7.7969 -7.7969 1.4050 1.4050 3.1738 3.1738 3.2713 3.2713 4.6550 4.6550 8.4340 8.4340 11.0808 11.0808 11.9483 11.9483 12.1205 12.1205 k = 0.5000 0.4300 0.1105 ( 1710 PWs) bands (ev): -28.4742 -28.4742 -11.3165 -11.3165 -10.1997 -10.1997 -10.1823 -10.1823 -7.8067 -7.8067 1.3989 1.3989 3.2035 3.2035 3.2855 3.2855 4.6614 4.6614 8.3807 8.3807 11.0339 11.0339 12.0366 12.0366 12.1345 12.1345 k = 0.5000 0.4300 0.0967 ( 1710 PWs) bands (ev): -28.4744 -28.4744 -11.3152 -11.3152 -10.1985 -10.1985 -10.1790 -10.1790 -7.8157 -7.8157 1.3936 1.3936 3.2308 3.2308 3.2989 3.2989 4.6669 4.6669 8.3333 8.3333 10.9899 10.9899 12.1003 12.1003 12.1470 12.1470 k = 0.5000 0.4300 0.0828 ( 1714 PWs) bands (ev): -28.4745 -28.4745 -11.3141 -11.3141 -10.1977 -10.1977 -10.1758 -10.1758 -7.8238 -7.8238 1.3891 1.3891 3.2549 3.2549 3.3112 3.3112 4.6716 4.6716 8.2917 8.2917 10.9499 10.9499 12.1406 12.1406 12.1575 12.1575 k = 0.5000 0.4300 0.0690 ( 1716 PWs) bands (ev): -28.4746 -28.4746 -11.3131 -11.3131 -10.1972 -10.1972 -10.1728 -10.1728 -7.8308 -7.8308 1.3852 1.3852 3.2754 3.2754 3.3226 3.3226 4.6756 4.6756 8.2563 8.2563 10.9144 10.9144 12.1569 12.1569 12.1614 12.1614 k = 0.5000 0.4300 0.0552 ( 1716 PWs) bands (ev): -28.4747 -28.4747 -11.3123 -11.3123 -10.1969 -10.1969 -10.1702 -10.1702 -7.8367 -7.8367 1.3821 1.3821 3.2918 3.2918 3.3330 3.3330 4.6788 4.6788 8.2271 8.2271 10.8843 10.8843 12.1364 12.1364 12.1710 12.1710 k = 0.5000 0.4300 0.0414 ( 1720 PWs) bands (ev): -28.4747 -28.4747 -11.3117 -11.3117 -10.1967 -10.1967 -10.1681 -10.1681 -7.8413 -7.8413 1.3797 1.3797 3.3040 3.3040 3.3419 3.3419 4.6813 4.6813 8.2043 8.2043 10.8602 10.8602 12.1180 12.1180 12.1767 12.1767 k = 0.5000 0.4300 0.0276 ( 1720 PWs) bands (ev): -28.4748 -28.4748 -11.3112 -11.3112 -10.1966 -10.1966 -10.1665 -10.1665 -7.8447 -7.8447 1.3780 1.3780 3.3123 3.3123 3.3491 3.3491 4.6830 4.6830 8.1880 8.1880 10.8426 10.8426 12.1048 12.1048 12.1802 12.1802 k = 0.5000 0.4300 0.0138 ( 1724 PWs) bands (ev): -28.4748 -28.4748 -11.3109 -11.3109 -10.1965 -10.1965 -10.1656 -10.1656 -7.8467 -7.8467 1.3769 1.3769 3.3170 3.3170 3.3536 3.3536 4.6841 4.6841 8.1781 8.1781 10.8319 10.8319 12.0969 12.0969 12.1819 12.1819 k = 0.5000 0.4300 0.0000 ( 1726 PWs) bands (ev): -28.4748 -28.4748 -11.3108 -11.3108 -10.1965 -10.1965 -10.1653 -10.1653 -7.8474 -7.8474 1.3766 1.3766 3.3186 3.3186 3.3552 3.3552 4.6844 4.6844 8.1748 8.1748 10.8283 10.8283 12.0943 12.0943 12.1824 12.1824 k = 0.0000 0.0000 0.7668 ( 1720 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1278 -10.1278 -7.8264 -7.8264 2.2502 2.2502 2.7298 2.7298 3.3673 3.3673 3.9700 3.9700 6.6501 6.6501 11.1971 11.1971 12.1158 12.1158 13.3066 13.3066 k = 0.0104 0.0090 0.7668 ( 1720 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1279 -10.1279 -7.8262 -7.8262 2.2476 2.2476 2.7302 2.7302 3.3661 3.3661 3.9734 3.9734 6.6537 6.6537 11.1846 11.1846 12.1167 12.1167 13.3061 13.3061 k = 0.0208 0.0179 0.7668 ( 1718 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1281 -10.1281 -7.8257 -7.8257 2.2398 2.2398 2.7313 2.7313 3.3624 3.3624 3.9833 3.9833 6.6648 6.6648 11.1481 11.1481 12.1195 12.1195 13.3048 13.3048 k = 0.0312 0.0269 0.7668 ( 1714 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3079 -10.3079 -10.1284 -10.1284 -7.8249 -7.8249 2.2272 2.2272 2.7331 2.7331 3.3563 3.3563 3.9995 3.9995 6.6831 6.6831 11.0896 11.0896 12.1240 12.1240 13.3026 13.3026 k = 0.0417 0.0358 0.7668 ( 1714 PWs) bands (ev): -28.4631 -28.4631 -11.3588 -11.3588 -10.3078 -10.3078 -10.1289 -10.1289 -7.8238 -7.8238 2.2103 2.2103 2.7358 2.7358 3.3480 3.3480 4.0213 4.0213 6.7086 6.7086 11.0122 11.0122 12.1304 12.1304 13.2996 13.2996 k = 0.0521 0.0448 0.7668 ( 1718 PWs) bands (ev): -28.4631 -28.4631 -11.3589 -11.3589 -10.3078 -10.3078 -10.1294 -10.1294 -7.8225 -7.8225 2.1895 2.1895 2.7392 2.7392 3.3374 3.3374 4.0482 4.0482 6.7411 6.7411 10.9192 10.9192 12.1386 12.1386 13.2957 13.2957 k = 0.0625 0.0537 0.7668 ( 1710 PWs) bands (ev): -28.4631 -28.4631 -11.3589 -11.3589 -10.3077 -10.3077 -10.1301 -10.1301 -7.8209 -7.8209 2.1656 2.1656 2.7433 2.7433 3.3249 3.3249 4.0795 4.0795 6.7805 6.7805 10.8135 10.8135 12.1485 12.1485 13.2910 13.2910 k = 0.0729 0.0627 0.7668 ( 1718 PWs) bands (ev): -28.4631 -28.4631 -11.3589 -11.3589 -10.3077 -10.3077 -10.1309 -10.1309 -7.8191 -7.8191 2.1391 2.1391 2.7482 2.7482 3.3105 3.3105 4.1143 4.1143 6.8265 6.8265 10.6980 10.6980 12.1602 12.1602 13.2856 13.2856 k = 0.0833 0.0717 0.7668 ( 1718 PWs) bands (ev): -28.4631 -28.4631 -11.3590 -11.3590 -10.3076 -10.3076 -10.1317 -10.1317 -7.8171 -7.8171 2.1108 2.1108 2.7540 2.7540 3.2945 3.2945 4.1518 4.1518 6.8789 6.8789 10.5748 10.5748 12.1736 12.1736 13.2794 13.2794 k = 0.0938 0.0806 0.7668 ( 1716 PWs) bands (ev): -28.4631 -28.4631 -11.3591 -11.3591 -10.3075 -10.3075 -10.1327 -10.1327 -7.8149 -7.8149 2.0813 2.0813 2.7606 2.7606 3.2771 3.2771 4.1913 4.1913 6.9376 6.9376 10.4458 10.4458 12.1887 12.1887 13.2724 13.2724 k = 0.1042 0.0896 0.7668 ( 1716 PWs) bands (ev): -28.4631 -28.4631 -11.3591 -11.3591 -10.3075 -10.3075 -10.1336 -10.1336 -7.8126 -7.8126 2.0512 2.0512 2.7679 2.7679 3.2584 3.2584 4.2319 4.2319 7.0022 7.0022 10.3125 10.3125 12.2053 12.2053 13.2647 13.2647 k = 0.1146 0.0985 0.7668 ( 1712 PWs) bands (ev): -28.4631 -28.4631 -11.3592 -11.3592 -10.3074 -10.3074 -10.1347 -10.1347 -7.8101 -7.8101 2.0211 2.0211 2.7762 2.7762 3.2388 3.2388 4.2731 4.2731 7.0725 7.0725 10.1761 10.1761 12.2235 12.2235 13.2563 13.2563 k = 0.1250 0.1075 0.7668 ( 1722 PWs) bands (ev): -28.4631 -28.4631 -11.3592 -11.3592 -10.3073 -10.3073 -10.1357 -10.1357 -7.8077 -7.8077 1.9914 1.9914 2.7852 2.7852 3.2182 3.2182 4.3139 4.3139 7.1483 7.1483 10.0375 10.0375 12.2430 12.2430 13.2473 13.2473 k = 0.1354 0.1165 0.7668 ( 1726 PWs) bands (ev): -28.4631 -28.4631 -11.3593 -11.3593 -10.3072 -10.3072 -10.1367 -10.1367 -7.8053 -7.8053 1.9626 1.9626 2.7950 2.7950 3.1971 3.1971 4.3539 4.3539 7.2293 7.2293 9.8976 9.8976 12.2636 12.2636 13.2376 13.2376 k = 0.1458 0.1254 0.7668 ( 1726 PWs) bands (ev): -28.4631 -28.4631 -11.3594 -11.3594 -10.3071 -10.3071 -10.1377 -10.1377 -7.8029 -7.8029 1.9352 1.9352 2.8056 2.8056 3.1755 3.1755 4.3925 4.3925 7.3153 7.3153 9.7570 9.7570 12.2853 12.2853 13.2273 13.2273 k = 0.1562 0.1344 0.7668 ( 1730 PWs) bands (ev): -28.4631 -28.4631 -11.3594 -11.3594 -10.3070 -10.3070 -10.1387 -10.1387 -7.8006 -7.8006 1.9094 1.9094 2.8170 2.8170 3.1537 3.1537 4.4291 4.4291 7.4061 7.4061 9.6162 9.6162 12.3076 12.3076 13.2164 13.2164 k = 0.1667 0.1433 0.7668 ( 1730 PWs) bands (ev): -28.4631 -28.4631 -11.3595 -11.3595 -10.3069 -10.3069 -10.1396 -10.1396 -7.7984 -7.7984 1.8856 1.8856 2.8292 2.8292 3.1318 3.1318 4.4632 4.4632 7.5013 7.5013 9.4757 9.4757 12.3303 12.3303 13.2052 13.2052 k = 0.1771 0.1523 0.7668 ( 1728 PWs) bands (ev): -28.4631 -28.4631 -11.3595 -11.3595 -10.3068 -10.3068 -10.1405 -10.1405 -7.7964 -7.7964 1.8640 1.8640 2.8422 2.8422 3.1099 3.1099 4.4944 4.4944 7.6009 7.6009 9.3359 9.3359 12.3528 12.3528 13.1936 13.1936 k = 0.1875 0.1612 0.7668 ( 1728 PWs) bands (ev): -28.4631 -28.4631 -11.3596 -11.3596 -10.3067 -10.3067 -10.1413 -10.1413 -7.7946 -7.7946 1.8449 1.8449 2.8559 2.8559 3.0882 3.0882 4.5223 4.5223 7.7046 7.7046 9.1971 9.1971 12.3746 12.3746 13.1820 13.1820 k = 0.1979 0.1702 0.7668 ( 1728 PWs) bands (ev): -28.4631 -28.4631 -11.3596 -11.3596 -10.3067 -10.3067 -10.1419 -10.1419 -7.7929 -7.7929 1.8284 1.8284 2.8703 2.8703 3.0669 3.0669 4.5464 4.5464 7.8122 7.8122 9.0597 9.0597 12.3951 12.3951 13.1707 13.1707 k = 0.2083 0.1792 0.7668 ( 1716 PWs) bands (ev): -28.4631 -28.4631 -11.3596 -11.3596 -10.3066 -10.3066 -10.1425 -10.1425 -7.7915 -7.7915 1.8147 1.8147 2.8852 2.8852 3.0463 3.0463 4.5667 4.5667 7.9236 7.9236 8.9239 8.9239 12.4136 12.4136 13.1602 13.1602 k = 0.2188 0.1881 0.7668 ( 1704 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1430 -10.1430 -7.7904 -7.7904 1.8039 1.8039 2.9004 2.9004 3.0266 3.0266 4.5828 4.5828 8.0384 8.0384 8.7901 8.7901 12.4291 12.4291 13.1511 13.1511 k = 0.2292 0.1971 0.7668 ( 1706 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1433 -10.1433 -7.7897 -7.7897 1.7962 1.7962 2.9153 2.9153 3.0085 3.0085 4.5943 4.5943 8.1565 8.1565 8.6583 8.6583 12.4409 12.4409 13.1440 13.1440 k = 0.2396 0.2060 0.7668 ( 1706 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1435 -10.1435 -7.7892 -7.7892 1.7915 1.7915 2.9280 2.9280 2.9937 2.9937 4.6013 4.6013 8.2777 8.2777 8.5288 8.5288 12.4484 12.4484 13.1394 13.1394 k = 0.2500 0.2150 0.7668 ( 1704 PWs) bands (ev): -28.4631 -28.4631 -11.3597 -11.3597 -10.3065 -10.3065 -10.1436 -10.1436 -7.7890 -7.7890 1.7899 1.7899 2.9338 2.9338 2.9872 2.9872 4.6036 4.6036 8.3993 8.3993 8.4046 8.4046 12.4509 12.4509 13.1379 13.1379 Writing output data file SrC2.save init_run : 0.22s CPU 0.80s WALL ( 1 calls) electrons : 47.41s CPU 50.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.15s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 47.40s CPU 50.35s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 392 calls) cegterg : 43.36s CPU 44.24s WALL ( 416 calls) Called by sum_band: Called by *egterg: h_psi : 21.15s CPU 22.23s WALL ( 7365 calls) s_psi : 0.66s CPU 0.72s WALL ( 7365 calls) g_psi : 0.08s CPU 0.05s WALL ( 6557 calls) cdiaghg : 21.04s CPU 20.84s WALL ( 6949 calls) cegterg:over : 1.24s CPU 1.32s WALL ( 6557 calls) cegterg:upda : 0.96s CPU 0.99s WALL ( 6557 calls) cegterg:last : 0.43s CPU 0.51s WALL ( 1220 calls) cdiaghg:chol : 0.93s CPU 1.05s WALL ( 6949 calls) cdiaghg:inve : 0.36s CPU 0.39s WALL ( 6949 calls) cdiaghg:para : 1.28s CPU 1.33s WALL ( 13898 calls) Called by h_psi: h_psi:vloc : 19.54s CPU 20.42s WALL ( 7365 calls) h_psi:vnl : 1.58s CPU 1.79s WALL ( 7365 calls) add_vuspsi : 0.74s CPU 0.91s WALL ( 7365 calls) General routines calbec : 0.81s CPU 0.85s WALL ( 7365 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.15s CPU 18.85s WALL ( 424404 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.11s WALL ( 784 calls) Parallel routines fft_scatter : 9.20s CPU 9.57s WALL ( 424427 calls) PWSCF : 0m55.49s CPU 1m25.28s WALL This run was terminated on: 16:26:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=