Program PWSCF v.5.1.1 starts on 12Jun2016 at 21:40:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaGe3Pt.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 32 9 2278 521 85 Max 85 33 10 2281 538 88 Sum 4061 1547 453 109401 25463 4141 bravais-lattice index = 14 lattice parameter (alat) = 11.4297 a.u. unit-cell volume = 719.0148 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.429714 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.715324 celldm(5)= -0.715324 celldm(6)= 0.430649 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.430649 0.902520 0.000000 ) a(3) = ( -0.715324 -0.451260 0.533550 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.477163 0.937119 ) b(2) = ( 0.000000 1.108009 0.937119 ) b(3) = ( 0.000000 0.000000 1.874239 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Pt 10.00 195.08400 Pt( 1.00) 2 Sym. Ops. (no 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 inv. 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 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0000000 0.0191249), wk = 0.0030769 k( 3) = ( 0.0000000 0.0000000 0.0382498), wk = 0.0030769 k( 4) = ( 0.0000000 0.0000000 0.0573746), wk = 0.0030769 k( 5) = ( 0.0000000 0.0000000 0.0764996), wk = 0.0030769 k( 6) = ( 0.0000000 0.0000000 0.0956244), wk = 0.0030769 k( 7) = ( 0.0000000 0.0000000 0.1147493), wk = 0.0030769 k( 8) = ( 0.0000000 0.0000000 0.1338742), wk = 0.0030769 k( 9) = ( 0.0000000 0.0000000 0.1529991), wk = 0.0030769 k( 10) = ( 0.0000000 0.0000000 0.1721240), wk = 0.0030769 k( 11) = ( 0.0000000 0.0000000 0.1912489), wk = 0.0030769 k( 12) = ( 0.0000000 0.0000000 0.2103738), wk = 0.0030769 k( 13) = ( 0.0000000 0.0000000 0.2294986), wk = 0.0030769 k( 14) = ( 0.0000000 0.0000000 0.2486235), wk = 0.0030769 k( 15) = ( 0.0000000 0.0000000 0.2677484), wk = 0.0030769 k( 16) = ( 0.0000000 0.0000000 0.2868733), wk = 0.0030769 k( 17) = ( 0.0000000 0.0000000 0.3059982), wk = 0.0030769 k( 18) = ( 0.0000000 0.0000000 0.3251231), wk = 0.0030769 k( 19) = ( 0.0000000 0.0000000 0.3442480), wk = 0.0030769 k( 20) = ( 0.0000000 0.0000000 0.3633728), wk = 0.0030769 k( 21) = ( 0.0000000 0.0000000 0.3824977), wk = 0.0030769 k( 22) = ( 0.0000000 0.0000000 0.4016226), wk = 0.0030769 k( 23) = ( 0.0000000 0.0000000 0.4207475), wk = 0.0030769 k( 24) = ( 0.0000000 0.0000000 0.4398724), wk = 0.0030769 k( 25) = ( 0.0000000 0.0000000 0.4589973), wk = 0.0030769 k( 26) = ( 0.0000000 0.0000000 0.4781222), wk = 0.0030769 k( 27) = ( 0.0000000 0.0000000 0.4972470), wk = 0.0030769 k( 28) = ( 0.0000000 0.0000000 0.5163719), wk = 0.0030769 k( 29) = ( 0.0000000 0.0000000 0.5354968), wk = 0.0030769 k( 30) = ( 0.0000000 0.0000000 0.5546217), wk = 0.0030769 k( 31) = ( 0.0000000 0.0000000 0.5737466), wk = 0.0030769 k( 32) = ( 0.0000000 0.0000000 0.5928715), wk = 0.0030769 k( 33) = ( 0.0000000 0.0000000 0.6119964), wk = 0.0030769 k( 34) = ( 0.0000000 0.0000000 0.6311212), wk = 0.0030769 k( 35) = ( 0.0000000 0.0000000 0.6502461), wk = 0.0030769 k( 36) = ( 0.0000000 0.0000000 0.6693710), wk = 0.0030769 k( 37) = ( 0.0000000 0.0000000 0.6884959), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.7076208), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.7267457), wk = 0.0030769 k( 40) = ( 0.0000000 0.0000000 0.7458706), wk = 0.0030769 k( 41) = ( 0.0000000 0.0000000 0.7649955), wk = 0.0030769 k( 42) = ( 0.0000000 0.0000000 0.7841203), wk = 0.0030769 k( 43) = ( 0.0000000 0.0000000 0.8032452), wk = 0.0030769 k( 44) = ( 0.0000000 0.0000000 0.8223701), wk = 0.0030769 k( 45) = ( 0.0000000 0.0000000 0.8414950), wk = 0.0030769 k( 46) = ( 0.0000000 0.0000000 0.8606199), wk = 0.0030769 k( 47) = ( 0.0000000 0.0000000 0.8797448), wk = 0.0030769 k( 48) = ( 0.0000000 0.0000000 0.8988697), wk = 0.0030769 k( 49) = ( 0.0000000 0.0000000 0.9179945), wk = 0.0030769 k( 50) = ( 0.0000000 0.0000000 0.9371194), wk = 0.0030769 k( 51) = ( 0.0000000 0.0000000 0.9371194), wk = 0.0030769 k( 52) = ( -0.0099492 0.0157711 0.9371194), wk = 0.0030769 k( 53) = ( -0.0198983 0.0315423 0.9371194), wk = 0.0030769 k( 54) = ( -0.0298475 0.0473135 0.9371194), wk = 0.0030769 k( 55) = ( -0.0397967 0.0630846 0.9371194), wk = 0.0030769 k( 56) = ( -0.0497459 0.0788558 0.9371194), wk = 0.0030769 k( 57) = ( -0.0596950 0.0946269 0.9371194), wk = 0.0030769 k( 58) = ( -0.0696442 0.1103981 0.9371194), wk = 0.0030769 k( 59) = ( -0.0795934 0.1261693 0.9371194), wk = 0.0030769 k( 60) = ( -0.0895426 0.1419404 0.9371194), wk = 0.0030769 k( 61) = ( -0.0994917 0.1577116 0.9371194), wk = 0.0030769 k( 62) = ( -0.0994917 0.1577116 0.9371194), wk = 0.0030769 k( 63) = ( -0.1066437 0.1690486 0.9237150), wk = 0.0030769 k( 64) = ( -0.1137956 0.1803857 0.9103106), wk = 0.0030769 k( 65) = ( -0.1209475 0.1917227 0.8969061), wk = 0.0030769 k( 66) = ( -0.1280995 0.2030598 0.8835017), wk = 0.0030769 k( 67) = ( -0.1352514 0.2143968 0.8700973), wk = 0.0030769 k( 68) = ( -0.1424033 0.2257338 0.8566928), wk = 0.0030769 k( 69) = ( -0.1495553 0.2370709 0.8432884), wk = 0.0030769 k( 70) = ( -0.1567072 0.2484079 0.8298840), wk = 0.0030769 k( 71) = ( -0.1638591 0.2597450 0.8164795), wk = 0.0030769 k( 72) = ( -0.1710111 0.2710820 0.8030751), wk = 0.0030769 k( 73) = ( -0.1781630 0.2824191 0.7896707), wk = 0.0030769 k( 74) = ( -0.1853149 0.2937561 0.7762663), wk = 0.0030769 k( 75) = ( -0.1924669 0.3050932 0.7628618), wk = 0.0030769 k( 76) = ( -0.1996188 0.3164302 0.7494574), wk = 0.0030769 k( 77) = ( -0.2067707 0.3277673 0.7360530), wk = 0.0030769 k( 78) = ( -0.2139227 0.3391043 0.7226485), wk = 0.0030769 k( 79) = ( -0.2210746 0.3504414 0.7092441), wk = 0.0030769 k( 80) = ( -0.2282265 0.3617784 0.6958397), wk = 0.0030769 k( 81) = ( -0.2353785 0.3731154 0.6824352), wk = 0.0030769 k( 82) = ( -0.2425304 0.3844525 0.6690308), wk = 0.0030769 k( 83) = ( -0.2496823 0.3957895 0.6556264), wk = 0.0030769 k( 84) = ( -0.2568343 0.4071266 0.6422219), wk = 0.0030769 k( 85) = ( -0.2639862 0.4184636 0.6288175), wk = 0.0030769 k( 86) = ( -0.2711381 0.4298007 0.6154131), wk = 0.0030769 k( 87) = ( -0.2782901 0.4411377 0.6020087), wk = 0.0030769 k( 88) = ( -0.2854420 0.4524748 0.5886042), wk = 0.0030769 k( 89) = ( -0.2925939 0.4638118 0.5751998), wk = 0.0030769 k( 90) = ( -0.2997459 0.4751489 0.5617954), wk = 0.0030769 k( 91) = ( -0.2997459 0.4751489 0.5617954), wk = 0.0030769 k( 92) = ( -0.2926091 0.4638358 0.5484193), wk = 0.0030769 k( 93) = ( -0.2854723 0.4525227 0.5350432), wk = 0.0030769 k( 94) = ( -0.2783354 0.4412097 0.5216671), wk = 0.0030769 k( 95) = ( -0.2711986 0.4298966 0.5082910), wk = 0.0030769 k( 96) = ( -0.2640618 0.4185835 0.4949150), wk = 0.0030769 k( 97) = ( -0.2569250 0.4072704 0.4815389), wk = 0.0030769 k( 98) = ( -0.2497882 0.3959574 0.4681628), wk = 0.0030769 k( 99) = ( -0.2426514 0.3846443 0.4547867), wk = 0.0030769 k( 100) = ( -0.2355146 0.3733312 0.4414106), wk = 0.0030769 k( 101) = ( -0.2283778 0.3620182 0.4280346), wk = 0.0030769 k( 102) = ( -0.2212410 0.3507051 0.4146585), wk = 0.0030769 k( 103) = ( -0.2141042 0.3393920 0.4012824), wk = 0.0030769 k( 104) = ( -0.2069674 0.3280790 0.3879063), wk = 0.0030769 k( 105) = ( -0.1998306 0.3167659 0.3745302), wk = 0.0030769 k( 106) = ( -0.1926938 0.3054528 0.3611542), wk = 0.0030769 k( 107) = ( -0.1855570 0.2941398 0.3477781), wk = 0.0030769 k( 108) = ( -0.1784202 0.2828267 0.3344020), wk = 0.0030769 k( 109) = ( -0.1712834 0.2715136 0.3210259), wk = 0.0030769 k( 110) = ( -0.1641466 0.2602006 0.3076498), wk = 0.0030769 k( 111) = ( -0.1570097 0.2488875 0.2942738), wk = 0.0030769 k( 112) = ( -0.1498729 0.2375744 0.2808977), wk = 0.0030769 k( 113) = ( -0.1427361 0.2262614 0.2675216), wk = 0.0030769 k( 114) = ( -0.1355993 0.2149483 0.2541455), wk = 0.0030769 k( 115) = ( -0.1284625 0.2036352 0.2407694), wk = 0.0030769 k( 116) = ( -0.1213257 0.1923222 0.2273934), wk = 0.0030769 k( 117) = ( -0.1141889 0.1810091 0.2140173), wk = 0.0030769 k( 118) = ( -0.1070521 0.1696960 0.2006412), wk = 0.0030769 k( 119) = ( -0.0999153 0.1583830 0.1872651), wk = 0.0030769 k( 120) = ( -0.0927785 0.1470699 0.1738890), wk = 0.0030769 k( 121) = ( -0.0856417 0.1357568 0.1605130), wk = 0.0030769 k( 122) = ( -0.0785049 0.1244437 0.1471369), wk = 0.0030769 k( 123) = ( -0.0713681 0.1131307 0.1337608), wk = 0.0030769 k( 124) = ( -0.0642313 0.1018176 0.1203847), wk = 0.0030769 k( 125) = ( -0.0570944 0.0905045 0.1070086), wk = 0.0030769 k( 126) = ( -0.0499576 0.0791915 0.0936326), wk = 0.0030769 k( 127) = ( -0.0428208 0.0678784 0.0802565), wk = 0.0030769 k( 128) = ( -0.0356840 0.0565653 0.0668804), wk = 0.0030769 k( 129) = ( -0.0285472 0.0452523 0.0535043), wk = 0.0030769 k( 130) = ( -0.0214104 0.0339392 0.0401282), wk = 0.0030769 k( 131) = ( -0.0142736 0.0226261 0.0267522), wk = 0.0030769 k( 132) = ( -0.0071368 0.0113131 0.0133761), wk = 0.0030769 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 135) = ( 0.0161290 0.0101749 0.0000000), wk = 0.0030769 k( 136) = ( 0.0322581 0.0203499 0.0000000), wk = 0.0030769 k( 137) = ( 0.0483871 0.0305248 0.0000000), wk = 0.0030769 k( 138) = ( 0.0645161 0.0406998 0.0000000), wk = 0.0030769 k( 139) = ( 0.0806452 0.0508747 0.0000000), wk = 0.0030769 k( 140) = ( 0.0967742 0.0610496 0.0000000), wk = 0.0030769 k( 141) = ( 0.1129032 0.0712246 0.0000000), wk = 0.0030769 k( 142) = ( 0.1290323 0.0813995 0.0000000), wk = 0.0030769 k( 143) = ( 0.1451613 0.0915745 0.0000000), wk = 0.0030769 k( 144) = ( 0.1612903 0.1017494 0.0000000), wk = 0.0030769 k( 145) = ( 0.1774194 0.1119243 0.0000000), wk = 0.0030769 k( 146) = ( 0.1935484 0.1220993 0.0000000), wk = 0.0030769 k( 147) = ( 0.2096774 0.1322742 0.0000000), wk = 0.0030769 k( 148) = ( 0.2258064 0.1424491 0.0000000), wk = 0.0030769 k( 149) = ( 0.2419355 0.1526241 0.0000000), wk = 0.0030769 k( 150) = ( 0.2580645 0.1627990 0.0000000), wk = 0.0030769 k( 151) = ( 0.2741936 0.1729740 0.0000000), wk = 0.0030769 k( 152) = ( 0.2903226 0.1831489 0.0000000), wk = 0.0030769 k( 153) = ( 0.3064516 0.1933238 0.0000000), wk = 0.0030769 k( 154) = ( 0.3225807 0.2034988 0.0000000), wk = 0.0030769 k( 155) = ( 0.3387097 0.2136737 0.0000000), wk = 0.0030769 k( 156) = ( 0.3548387 0.2238487 0.0000000), wk = 0.0030769 k( 157) = ( 0.3709677 0.2340236 0.0000000), wk = 0.0030769 k( 158) = ( 0.3870968 0.2441985 0.0000000), wk = 0.0030769 k( 159) = ( 0.4032258 0.2543735 0.0000000), wk = 0.0030769 k( 160) = ( 0.4193548 0.2645484 0.0000000), wk = 0.0030769 k( 161) = ( 0.4354839 0.2747234 0.0000000), wk = 0.0030769 k( 162) = ( 0.4516129 0.2848983 0.0000000), wk = 0.0030769 k( 163) = ( 0.4677419 0.2950732 0.0000000), wk = 0.0030769 k( 164) = ( 0.4838710 0.3052482 0.0000000), wk = 0.0030769 k( 165) = ( 0.5000000 0.3154231 0.0000000), wk = 0.0030769 k( 166) = ( 0.5000000 0.3154231 0.0000000), wk = 0.0030769 k( 167) = ( 0.4928481 0.3267602 0.0134044), wk = 0.0030769 k( 168) = ( 0.4856961 0.3380972 0.0268089), wk = 0.0030769 k( 169) = ( 0.4785442 0.3494343 0.0402133), wk = 0.0030769 k( 170) = ( 0.4713923 0.3607713 0.0536177), wk = 0.0030769 k( 171) = ( 0.4642403 0.3721084 0.0670222), wk = 0.0030769 k( 172) = ( 0.4570884 0.3834454 0.0804266), wk = 0.0030769 k( 173) = ( 0.4499365 0.3947824 0.0938310), wk = 0.0030769 k( 174) = ( 0.4427845 0.4061195 0.1072355), wk = 0.0030769 k( 175) = ( 0.4356326 0.4174565 0.1206399), wk = 0.0030769 k( 176) = ( 0.4284807 0.4287936 0.1340443), wk = 0.0030769 k( 177) = ( 0.4213287 0.4401306 0.1474487), wk = 0.0030769 k( 178) = ( 0.4141768 0.4514677 0.1608532), wk = 0.0030769 k( 179) = ( 0.4070249 0.4628047 0.1742576), wk = 0.0030769 k( 180) = ( 0.3998729 0.4741418 0.1876620), wk = 0.0030769 k( 181) = ( 0.3927210 0.4854788 0.2010665), wk = 0.0030769 k( 182) = ( 0.3855691 0.4968159 0.2144709), wk = 0.0030769 k( 183) = ( 0.3784171 0.5081529 0.2278753), wk = 0.0030769 k( 184) = ( 0.3712652 0.5194900 0.2412798), wk = 0.0030769 k( 185) = ( 0.3641133 0.5308270 0.2546842), wk = 0.0030769 k( 186) = ( 0.3569613 0.5421640 0.2680886), wk = 0.0030769 k( 187) = ( 0.3498094 0.5535011 0.2814931), wk = 0.0030769 k( 188) = ( 0.3426575 0.5648381 0.2948975), wk = 0.0030769 k( 189) = ( 0.3355055 0.5761752 0.3083019), wk = 0.0030769 k( 190) = ( 0.3283536 0.5875122 0.3217064), wk = 0.0030769 k( 191) = ( 0.3212017 0.5988493 0.3351108), wk = 0.0030769 k( 192) = ( 0.3140497 0.6101863 0.3485152), wk = 0.0030769 k( 193) = ( 0.3068978 0.6215234 0.3619196), wk = 0.0030769 k( 194) = ( 0.2997459 0.6328604 0.3753241), wk = 0.0030769 k( 195) = ( 0.2997459 0.6328604 0.3753241), wk = 0.0030769 k( 196) = ( 0.2821138 0.6282218 0.3808085), wk = 0.0030769 k( 197) = ( 0.2644817 0.6235833 0.3862930), wk = 0.0030769 k( 198) = ( 0.2468495 0.6189447 0.3917774), wk = 0.0030769 k( 199) = ( 0.2292174 0.6143061 0.3972619), wk = 0.0030769 k( 200) = ( 0.2115853 0.6096676 0.4027463), wk = 0.0030769 k( 201) = ( 0.1939532 0.6050290 0.4082308), wk = 0.0030769 k( 202) = ( 0.1763211 0.6003904 0.4137152), wk = 0.0030769 k( 203) = ( 0.1586890 0.5957518 0.4191997), wk = 0.0030769 k( 204) = ( 0.1410569 0.5911132 0.4246841), wk = 0.0030769 k( 205) = ( 0.1234248 0.5864747 0.4301686), wk = 0.0030769 k( 206) = ( 0.1057927 0.5818361 0.4356530), wk = 0.0030769 k( 207) = ( 0.0881606 0.5771975 0.4411375), wk = 0.0030769 k( 208) = ( 0.0705284 0.5725589 0.4466219), wk = 0.0030769 k( 209) = ( 0.0528963 0.5679204 0.4521064), wk = 0.0030769 k( 210) = ( 0.0352642 0.5632818 0.4575908), wk = 0.0030769 k( 211) = ( 0.0176321 0.5586432 0.4630753), wk = 0.0030769 k( 212) = ( 0.0000000 0.5540046 0.4685597), wk = 0.0030769 k( 213) = ( 0.0000000 0.5540046 0.4685597), wk = 0.0030769 k( 214) = ( 0.0071429 0.5426820 0.4819471), wk = 0.0030769 k( 215) = ( 0.0142857 0.5313593 0.4953345), wk = 0.0030769 k( 216) = ( 0.0214286 0.5200367 0.5087220), wk = 0.0030769 k( 217) = ( 0.0285714 0.5087140 0.5221094), wk = 0.0030769 k( 218) = ( 0.0357143 0.4973913 0.5354968), wk = 0.0030769 k( 219) = ( 0.0428571 0.4860687 0.5488842), wk = 0.0030769 k( 220) = ( 0.0500000 0.4747460 0.5622717), wk = 0.0030769 k( 221) = ( 0.0571429 0.4634234 0.5756591), wk = 0.0030769 k( 222) = ( 0.0642857 0.4521007 0.5890465), wk = 0.0030769 k( 223) = ( 0.0714286 0.4407780 0.6024339), wk = 0.0030769 k( 224) = ( 0.0785714 0.4294554 0.6158213), wk = 0.0030769 k( 225) = ( 0.0857143 0.4181327 0.6292088), wk = 0.0030769 k( 226) = ( 0.0928571 0.4068101 0.6425962), wk = 0.0030769 k( 227) = ( 0.1000000 0.3954874 0.6559836), wk = 0.0030769 k( 228) = ( 0.1071429 0.3841647 0.6693710), wk = 0.0030769 k( 229) = ( 0.1142857 0.3728421 0.6827584), wk = 0.0030769 k( 230) = ( 0.1214286 0.3615194 0.6961459), wk = 0.0030769 k( 231) = ( 0.1285714 0.3501968 0.7095333), wk = 0.0030769 k( 232) = ( 0.1357143 0.3388741 0.7229207), wk = 0.0030769 k( 233) = ( 0.1428571 0.3275515 0.7363081), wk = 0.0030769 k( 234) = ( 0.1500000 0.3162288 0.7496955), wk = 0.0030769 k( 235) = ( 0.1571429 0.3049061 0.7630830), wk = 0.0030769 k( 236) = ( 0.1642857 0.2935835 0.7764704), wk = 0.0030769 k( 237) = ( 0.1714286 0.2822608 0.7898578), wk = 0.0030769 k( 238) = ( 0.1785714 0.2709382 0.8032452), wk = 0.0030769 k( 239) = ( 0.1857143 0.2596155 0.8166327), wk = 0.0030769 k( 240) = ( 0.1928571 0.2482928 0.8300201), wk = 0.0030769 k( 241) = ( 0.2000000 0.2369702 0.8434075), wk = 0.0030769 k( 242) = ( 0.2071429 0.2256475 0.8567949), wk = 0.0030769 k( 243) = ( 0.2142857 0.2143249 0.8701823), wk = 0.0030769 k( 244) = ( 0.2214286 0.2030022 0.8835697), wk = 0.0030769 k( 245) = ( 0.2285714 0.1916795 0.8969572), wk = 0.0030769 k( 246) = ( 0.2357143 0.1803569 0.9103446), wk = 0.0030769 k( 247) = ( 0.2428571 0.1690342 0.9237320), wk = 0.0030769 k( 248) = ( 0.2500000 0.1577116 0.9371194), wk = 0.0030769 k( 249) = ( 0.2500000 0.1577116 0.9371194), wk = 0.0030769 k( 250) = ( 0.2631579 0.1660122 0.9273051), wk = 0.0030769 k( 251) = ( 0.2763158 0.1743128 0.9174909), wk = 0.0030769 k( 252) = ( 0.2894737 0.1826134 0.9076766), wk = 0.0030769 k( 253) = ( 0.3026316 0.1909140 0.8978623), wk = 0.0030769 k( 254) = ( 0.3157895 0.1992146 0.8880480), wk = 0.0030769 k( 255) = ( 0.3289474 0.2075152 0.8782338), wk = 0.0030769 k( 256) = ( 0.3421053 0.2158158 0.8684195), wk = 0.0030769 k( 257) = ( 0.3552632 0.2241164 0.8586052), wk = 0.0030769 k( 258) = ( 0.3684211 0.2324170 0.8487909), wk = 0.0030769 k( 259) = ( 0.3815789 0.2407176 0.8389767), wk = 0.0030769 k( 260) = ( 0.3947368 0.2490183 0.8291624), wk = 0.0030769 k( 261) = ( 0.4078947 0.2573189 0.8193481), wk = 0.0030769 k( 262) = ( 0.4210526 0.2656195 0.8095338), wk = 0.0030769 k( 263) = ( 0.4342105 0.2739201 0.7997195), wk = 0.0030769 k( 264) = ( 0.4473684 0.2822207 0.7899053), wk = 0.0030769 k( 265) = ( 0.4605263 0.2905213 0.7800910), wk = 0.0030769 k( 266) = ( 0.4736842 0.2988219 0.7702767), wk = 0.0030769 k( 267) = ( 0.4868421 0.3071225 0.7604624), wk = 0.0030769 k( 268) = ( 0.5000000 0.3154231 0.7506481), wk = 0.0030769 k( 269) = ( 0.5000000 0.3154231 0.7506481), wk = 0.0030769 k( 270) = ( 0.5000000 0.3154231 0.7314007), wk = 0.0030769 k( 271) = ( 0.5000000 0.3154231 0.7121534), wk = 0.0030769 k( 272) = ( 0.5000000 0.3154231 0.6929060), wk = 0.0030769 k( 273) = ( 0.5000000 0.3154231 0.6736586), wk = 0.0030769 k( 274) = ( 0.5000000 0.3154231 0.6544112), wk = 0.0030769 k( 275) = ( 0.5000000 0.3154231 0.6351638), wk = 0.0030769 k( 276) = ( 0.5000000 0.3154231 0.6159164), wk = 0.0030769 k( 277) = ( 0.5000000 0.3154231 0.5966690), wk = 0.0030769 k( 278) = ( 0.5000000 0.3154231 0.5774216), wk = 0.0030769 k( 279) = ( 0.5000000 0.3154231 0.5581743), wk = 0.0030769 k( 280) = ( 0.5000000 0.3154231 0.5389269), wk = 0.0030769 k( 281) = ( 0.5000000 0.3154231 0.5196795), wk = 0.0030769 k( 282) = ( 0.5000000 0.3154231 0.5004321), wk = 0.0030769 k( 283) = ( 0.5000000 0.3154231 0.4811847), wk = 0.0030769 k( 284) = ( 0.5000000 0.3154231 0.4619373), wk = 0.0030769 k( 285) = ( 0.5000000 0.3154231 0.4426899), wk = 0.0030769 k( 286) = ( 0.5000000 0.3154231 0.4234425), wk = 0.0030769 k( 287) = ( 0.5000000 0.3154231 0.4041951), wk = 0.0030769 k( 288) = ( 0.5000000 0.3154231 0.3849478), wk = 0.0030769 k( 289) = ( 0.5000000 0.3154231 0.3657004), wk = 0.0030769 k( 290) = ( 0.5000000 0.3154231 0.3464530), wk = 0.0030769 k( 291) = ( 0.5000000 0.3154231 0.3272056), wk = 0.0030769 k( 292) = ( 0.5000000 0.3154231 0.3079582), wk = 0.0030769 k( 293) = ( 0.5000000 0.3154231 0.2887108), wk = 0.0030769 k( 294) = ( 0.5000000 0.3154231 0.2694634), wk = 0.0030769 k( 295) = ( 0.5000000 0.3154231 0.2502160), wk = 0.0030769 k( 296) = ( 0.5000000 0.3154231 0.2309687), wk = 0.0030769 k( 297) = ( 0.5000000 0.3154231 0.2117213), wk = 0.0030769 k( 298) = ( 0.5000000 0.3154231 0.1924739), wk = 0.0030769 k( 299) = ( 0.5000000 0.3154231 0.1732265), wk = 0.0030769 k( 300) = ( 0.5000000 0.3154231 0.1539791), wk = 0.0030769 k( 301) = ( 0.5000000 0.3154231 0.1347317), wk = 0.0030769 k( 302) = ( 0.5000000 0.3154231 0.1154843), wk = 0.0030769 k( 303) = ( 0.5000000 0.3154231 0.0962369), wk = 0.0030769 k( 304) = ( 0.5000000 0.3154231 0.0769896), wk = 0.0030769 k( 305) = ( 0.5000000 0.3154231 0.0577422), wk = 0.0030769 k( 306) = ( 0.5000000 0.3154231 0.0384948), wk = 0.0030769 k( 307) = ( 0.5000000 0.3154231 0.0192474), wk = 0.0030769 k( 308) = ( 0.5000000 0.3154231 0.0000000), wk = 0.0030769 k( 309) = ( 0.0000000 0.0000000 0.9371194), wk = 0.0030769 k( 310) = ( 0.0156250 0.0098570 0.9371194), wk = 0.0030769 k( 311) = ( 0.0312500 0.0197139 0.9371194), wk = 0.0030769 k( 312) = ( 0.0468750 0.0295709 0.9371194), wk = 0.0030769 k( 313) = ( 0.0625000 0.0394279 0.9371194), wk = 0.0030769 k( 314) = ( 0.0781250 0.0492849 0.9371194), wk = 0.0030769 k( 315) = ( 0.0937500 0.0591418 0.9371194), wk = 0.0030769 k( 316) = ( 0.1093750 0.0689988 0.9371194), wk = 0.0030769 k( 317) = ( 0.1250000 0.0788558 0.9371194), wk = 0.0030769 k( 318) = ( 0.1406250 0.0887128 0.9371194), wk = 0.0030769 k( 319) = ( 0.1562500 0.0985697 0.9371194), wk = 0.0030769 k( 320) = ( 0.1718750 0.1084267 0.9371194), wk = 0.0030769 k( 321) = ( 0.1875000 0.1182837 0.9371194), wk = 0.0030769 k( 322) = ( 0.2031250 0.1281406 0.9371194), wk = 0.0030769 k( 323) = ( 0.2187500 0.1379976 0.9371194), wk = 0.0030769 k( 324) = ( 0.2343750 0.1478546 0.9371194), wk = 0.0030769 k( 325) = ( 0.2500000 0.1577116 0.9371194), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0030769 k( 3) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0030769 k( 4) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0030769 k( 5) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0030769 k( 6) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0030769 k( 7) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0030769 k( 8) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030769 k( 9) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0030769 k( 10) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0030769 k( 11) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0030769 k( 12) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0030769 k( 13) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0030769 k( 14) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0030769 k( 15) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030769 k( 16) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0030769 k( 17) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0030769 k( 18) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0030769 k( 19) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0030769 k( 20) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0030769 k( 21) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0030769 k( 22) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030769 k( 23) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0030769 k( 24) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0030769 k( 25) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0030769 k( 26) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0030769 k( 27) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0030769 k( 28) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0030769 k( 29) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030769 k( 30) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0030769 k( 31) = ( 0.0000000 0.0000000 0.3061224), wk = 0.0030769 k( 32) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0030769 k( 33) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0030769 k( 34) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0030769 k( 35) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0030769 k( 36) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030769 k( 37) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0030769 k( 40) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0030769 k( 41) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0030769 k( 42) = ( 0.0000000 0.0000000 0.4183673), wk = 0.0030769 k( 43) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030769 k( 44) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0030769 k( 45) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0030769 k( 46) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0030769 k( 47) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0030769 k( 48) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0030769 k( 49) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0030769 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 52) = ( -0.0099492 0.0099492 0.5000000), wk = 0.0030769 k( 53) = ( -0.0198983 0.0198983 0.5000000), wk = 0.0030769 k( 54) = ( -0.0298475 0.0298475 0.5000000), wk = 0.0030769 k( 55) = ( -0.0397967 0.0397967 0.5000000), wk = 0.0030769 k( 56) = ( -0.0497459 0.0497459 0.5000000), wk = 0.0030769 k( 57) = ( -0.0596950 0.0596950 0.5000000), wk = 0.0030769 k( 58) = ( -0.0696442 0.0696442 0.5000000), wk = 0.0030769 k( 59) = ( -0.0795934 0.0795934 0.5000000), wk = 0.0030769 k( 60) = ( -0.0895426 0.0895426 0.5000000), wk = 0.0030769 k( 61) = ( -0.0994917 0.0994917 0.5000000), wk = 0.0030769 k( 62) = ( -0.0994917 0.0994917 0.5000000), wk = 0.0030769 k( 63) = ( -0.1066437 0.1066437 0.4928481), wk = 0.0030769 k( 64) = ( -0.1137956 0.1137956 0.4856961), wk = 0.0030769 k( 65) = ( -0.1209475 0.1209475 0.4785442), wk = 0.0030769 k( 66) = ( -0.1280995 0.1280995 0.4713923), wk = 0.0030769 k( 67) = ( -0.1352514 0.1352514 0.4642403), wk = 0.0030769 k( 68) = ( -0.1424033 0.1424033 0.4570884), wk = 0.0030769 k( 69) = ( -0.1495553 0.1495553 0.4499365), wk = 0.0030769 k( 70) = ( -0.1567072 0.1567072 0.4427845), wk = 0.0030769 k( 71) = ( -0.1638591 0.1638591 0.4356326), wk = 0.0030769 k( 72) = ( -0.1710111 0.1710111 0.4284807), wk = 0.0030769 k( 73) = ( -0.1781630 0.1781630 0.4213287), wk = 0.0030769 k( 74) = ( -0.1853149 0.1853149 0.4141768), wk = 0.0030769 k( 75) = ( -0.1924669 0.1924669 0.4070249), wk = 0.0030769 k( 76) = ( -0.1996188 0.1996188 0.3998729), wk = 0.0030769 k( 77) = ( -0.2067707 0.2067707 0.3927210), wk = 0.0030769 k( 78) = ( -0.2139227 0.2139227 0.3855691), wk = 0.0030769 k( 79) = ( -0.2210746 0.2210746 0.3784171), wk = 0.0030769 k( 80) = ( -0.2282265 0.2282265 0.3712652), wk = 0.0030769 k( 81) = ( -0.2353785 0.2353785 0.3641133), wk = 0.0030769 k( 82) = ( -0.2425304 0.2425304 0.3569613), wk = 0.0030769 k( 83) = ( -0.2496823 0.2496823 0.3498094), wk = 0.0030769 k( 84) = ( -0.2568343 0.2568343 0.3426575), wk = 0.0030769 k( 85) = ( -0.2639862 0.2639862 0.3355055), wk = 0.0030769 k( 86) = ( -0.2711381 0.2711381 0.3283536), wk = 0.0030769 k( 87) = ( -0.2782901 0.2782901 0.3212017), wk = 0.0030769 k( 88) = ( -0.2854420 0.2854420 0.3140497), wk = 0.0030769 k( 89) = ( -0.2925939 0.2925939 0.3068978), wk = 0.0030769 k( 90) = ( -0.2997459 0.2997459 0.2997459), wk = 0.0030769 k( 91) = ( -0.2997459 0.2997459 0.2997459), wk = 0.0030769 k( 92) = ( -0.2926091 0.2926091 0.2926091), wk = 0.0030769 k( 93) = ( -0.2854723 0.2854723 0.2854723), wk = 0.0030769 k( 94) = ( -0.2783354 0.2783354 0.2783355), wk = 0.0030769 k( 95) = ( -0.2711986 0.2711986 0.2711986), wk = 0.0030769 k( 96) = ( -0.2640618 0.2640618 0.2640618), wk = 0.0030769 k( 97) = ( -0.2569250 0.2569250 0.2569250), wk = 0.0030769 k( 98) = ( -0.2497882 0.2497882 0.2497882), wk = 0.0030769 k( 99) = ( -0.2426514 0.2426514 0.2426514), wk = 0.0030769 k( 100) = ( -0.2355146 0.2355146 0.2355146), wk = 0.0030769 k( 101) = ( -0.2283778 0.2283778 0.2283778), wk = 0.0030769 k( 102) = ( -0.2212410 0.2212410 0.2212410), wk = 0.0030769 k( 103) = ( -0.2141042 0.2141042 0.2141042), wk = 0.0030769 k( 104) = ( -0.2069674 0.2069674 0.2069674), wk = 0.0030769 k( 105) = ( -0.1998306 0.1998306 0.1998306), wk = 0.0030769 k( 106) = ( -0.1926938 0.1926938 0.1926938), wk = 0.0030769 k( 107) = ( -0.1855570 0.1855570 0.1855570), wk = 0.0030769 k( 108) = ( -0.1784202 0.1784202 0.1784202), wk = 0.0030769 k( 109) = ( -0.1712834 0.1712834 0.1712834), wk = 0.0030769 k( 110) = ( -0.1641466 0.1641465 0.1641466), wk = 0.0030769 k( 111) = ( -0.1570097 0.1570097 0.1570097), wk = 0.0030769 k( 112) = ( -0.1498729 0.1498729 0.1498729), wk = 0.0030769 k( 113) = ( -0.1427361 0.1427361 0.1427361), wk = 0.0030769 k( 114) = ( -0.1355993 0.1355993 0.1355993), wk = 0.0030769 k( 115) = ( -0.1284625 0.1284625 0.1284625), wk = 0.0030769 k( 116) = ( -0.1213257 0.1213257 0.1213257), wk = 0.0030769 k( 117) = ( -0.1141889 0.1141889 0.1141889), wk = 0.0030769 k( 118) = ( -0.1070521 0.1070521 0.1070521), wk = 0.0030769 k( 119) = ( -0.0999153 0.0999153 0.0999153), wk = 0.0030769 k( 120) = ( -0.0927785 0.0927785 0.0927785), wk = 0.0030769 k( 121) = ( -0.0856417 0.0856417 0.0856417), wk = 0.0030769 k( 122) = ( -0.0785049 0.0785049 0.0785049), wk = 0.0030769 k( 123) = ( -0.0713681 0.0713681 0.0713681), wk = 0.0030769 k( 124) = ( -0.0642313 0.0642313 0.0642313), wk = 0.0030769 k( 125) = ( -0.0570944 0.0570944 0.0570944), wk = 0.0030769 k( 126) = ( -0.0499576 0.0499576 0.0499577), wk = 0.0030769 k( 127) = ( -0.0428208 0.0428208 0.0428208), wk = 0.0030769 k( 128) = ( -0.0356840 0.0356840 0.0356840), wk = 0.0030769 k( 129) = ( -0.0285472 0.0285472 0.0285472), wk = 0.0030769 k( 130) = ( -0.0214104 0.0214104 0.0214104), wk = 0.0030769 k( 131) = ( -0.0142736 0.0142736 0.0142736), wk = 0.0030769 k( 132) = ( -0.0071368 0.0071368 0.0071368), wk = 0.0030769 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 135) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0030769 k( 136) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0030769 k( 137) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0030769 k( 138) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0030769 k( 139) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0030769 k( 140) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0030769 k( 141) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0030769 k( 142) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0030769 k( 143) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0030769 k( 144) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0030769 k( 145) = ( 0.1774194 0.1774193 -0.1774194), wk = 0.0030769 k( 146) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0030769 k( 147) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0030769 k( 148) = ( 0.2258064 0.2258064 -0.2258064), wk = 0.0030769 k( 149) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0030769 k( 150) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0030769 k( 151) = ( 0.2741936 0.2741935 -0.2741935), wk = 0.0030769 k( 152) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0030769 k( 153) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0030769 k( 154) = ( 0.3225807 0.3225807 -0.3225806), wk = 0.0030769 k( 155) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0030769 k( 156) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0030769 k( 157) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0030769 k( 158) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0030769 k( 159) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0030769 k( 160) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0030769 k( 161) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0030769 k( 162) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0030769 k( 163) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0030769 k( 164) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0030769 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 166) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 167) = ( 0.4928481 0.5071519 -0.4928481), wk = 0.0030769 k( 168) = ( 0.4856961 0.5143039 -0.4856961), wk = 0.0030769 k( 169) = ( 0.4785442 0.5214558 -0.4785442), wk = 0.0030769 k( 170) = ( 0.4713923 0.5286077 -0.4713923), wk = 0.0030769 k( 171) = ( 0.4642403 0.5357597 -0.4642403), wk = 0.0030769 k( 172) = ( 0.4570884 0.5429116 -0.4570884), wk = 0.0030769 k( 173) = ( 0.4499365 0.5500635 -0.4499365), wk = 0.0030769 k( 174) = ( 0.4427845 0.5572155 -0.4427845), wk = 0.0030769 k( 175) = ( 0.4356326 0.5643674 -0.4356326), wk = 0.0030769 k( 176) = ( 0.4284807 0.5715193 -0.4284807), wk = 0.0030769 k( 177) = ( 0.4213287 0.5786713 -0.4213287), wk = 0.0030769 k( 178) = ( 0.4141768 0.5858232 -0.4141768), wk = 0.0030769 k( 179) = ( 0.4070249 0.5929751 -0.4070249), wk = 0.0030769 k( 180) = ( 0.3998729 0.6001271 -0.3998729), wk = 0.0030769 k( 181) = ( 0.3927210 0.6072790 -0.3927210), wk = 0.0030769 k( 182) = ( 0.3855691 0.6144309 -0.3855691), wk = 0.0030769 k( 183) = ( 0.3784171 0.6215829 -0.3784171), wk = 0.0030769 k( 184) = ( 0.3712652 0.6287348 -0.3712652), wk = 0.0030769 k( 185) = ( 0.3641133 0.6358867 -0.3641133), wk = 0.0030769 k( 186) = ( 0.3569613 0.6430387 -0.3569613), wk = 0.0030769 k( 187) = ( 0.3498094 0.6501906 -0.3498094), wk = 0.0030769 k( 188) = ( 0.3426575 0.6573425 -0.3426575), wk = 0.0030769 k( 189) = ( 0.3355055 0.6644945 -0.3355055), wk = 0.0030769 k( 190) = ( 0.3283536 0.6716464 -0.3283536), wk = 0.0030769 k( 191) = ( 0.3212017 0.6787983 -0.3212017), wk = 0.0030769 k( 192) = ( 0.3140497 0.6859503 -0.3140497), wk = 0.0030769 k( 193) = ( 0.3068978 0.6931022 -0.3068978), wk = 0.0030769 k( 194) = ( 0.2997459 0.7002541 -0.2997459), wk = 0.0030769 k( 195) = ( 0.2997459 0.7002541 -0.2997459), wk = 0.0030769 k( 196) = ( 0.2821138 0.6884745 -0.2821138), wk = 0.0030769 k( 197) = ( 0.2644817 0.6766948 -0.2644816), wk = 0.0030769 k( 198) = ( 0.2468495 0.6649152 -0.2468495), wk = 0.0030769 k( 199) = ( 0.2292174 0.6531355 -0.2292174), wk = 0.0030769 k( 200) = ( 0.2115853 0.6413559 -0.2115853), wk = 0.0030769 k( 201) = ( 0.1939532 0.6295762 -0.1939532), wk = 0.0030769 k( 202) = ( 0.1763211 0.6177965 -0.1763211), wk = 0.0030769 k( 203) = ( 0.1586890 0.6060169 -0.1586890), wk = 0.0030769 k( 204) = ( 0.1410569 0.5942372 -0.1410569), wk = 0.0030769 k( 205) = ( 0.1234248 0.5824576 -0.1234248), wk = 0.0030769 k( 206) = ( 0.1057927 0.5706779 -0.1057927), wk = 0.0030769 k( 207) = ( 0.0881606 0.5588983 -0.0881605), wk = 0.0030769 k( 208) = ( 0.0705284 0.5471186 -0.0705284), wk = 0.0030769 k( 209) = ( 0.0528963 0.5353390 -0.0528963), wk = 0.0030769 k( 210) = ( 0.0352642 0.5235593 -0.0352642), wk = 0.0030769 k( 211) = ( 0.0176321 0.5117797 -0.0176321), wk = 0.0030769 k( 212) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 213) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 214) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0030769 k( 215) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0030769 k( 216) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0030769 k( 217) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0030769 k( 218) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0030769 k( 219) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0030769 k( 220) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0030769 k( 221) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0030769 k( 222) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0030769 k( 223) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0030769 k( 224) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0030769 k( 225) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0030769 k( 226) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0030769 k( 227) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0030769 k( 228) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0030769 k( 229) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0030769 k( 230) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0030769 k( 231) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0030769 k( 232) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0030769 k( 233) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0030769 k( 234) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0030769 k( 235) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0030769 k( 236) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0030769 k( 237) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0030769 k( 238) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0030769 k( 239) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0030769 k( 240) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0030769 k( 241) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0030769 k( 242) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0030769 k( 243) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0030769 k( 244) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0030769 k( 245) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0030769 k( 246) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0030769 k( 247) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0030769 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 250) = ( 0.2631579 0.2631579 0.2316057), wk = 0.0030769 k( 251) = ( 0.2763158 0.2763158 0.2132114), wk = 0.0030769 k( 252) = ( 0.2894737 0.2894737 0.1948171), wk = 0.0030769 k( 253) = ( 0.3026316 0.3026316 0.1764228), wk = 0.0030769 k( 254) = ( 0.3157895 0.3157895 0.1580285), wk = 0.0030769 k( 255) = ( 0.3289474 0.3289474 0.1396342), wk = 0.0030769 k( 256) = ( 0.3421053 0.3421053 0.1212399), wk = 0.0030769 k( 257) = ( 0.3552632 0.3552632 0.1028456), wk = 0.0030769 k( 258) = ( 0.3684211 0.3684210 0.0844513), wk = 0.0030769 k( 259) = ( 0.3815789 0.3815789 0.0660570), wk = 0.0030769 k( 260) = ( 0.3947368 0.3947368 0.0476627), wk = 0.0030769 k( 261) = ( 0.4078947 0.4078947 0.0292684), wk = 0.0030769 k( 262) = ( 0.4210526 0.4210526 0.0108741), wk = 0.0030769 k( 263) = ( 0.4342105 0.4342105 -0.0075202), wk = 0.0030769 k( 264) = ( 0.4473684 0.4473684 -0.0259145), wk = 0.0030769 k( 265) = ( 0.4605263 0.4605263 -0.0443088), wk = 0.0030769 k( 266) = ( 0.4736842 0.4736842 -0.0627031), wk = 0.0030769 k( 267) = ( 0.4868421 0.4868421 -0.0810974), wk = 0.0030769 k( 268) = ( 0.5000000 0.5000000 -0.0994917), wk = 0.0030769 k( 269) = ( 0.5000000 0.5000000 -0.0994917), wk = 0.0030769 k( 270) = ( 0.5000000 0.5000000 -0.1097612), wk = 0.0030769 k( 271) = ( 0.5000000 0.5000000 -0.1200306), wk = 0.0030769 k( 272) = ( 0.5000000 0.5000000 -0.1303001), wk = 0.0030769 k( 273) = ( 0.5000000 0.5000000 -0.1405695), wk = 0.0030769 k( 274) = ( 0.5000000 0.5000000 -0.1508390), wk = 0.0030769 k( 275) = ( 0.5000000 0.5000000 -0.1611084), wk = 0.0030769 k( 276) = ( 0.5000000 0.5000000 -0.1713778), wk = 0.0030769 k( 277) = ( 0.5000000 0.5000000 -0.1816473), wk = 0.0030769 k( 278) = ( 0.5000000 0.5000000 -0.1919167), wk = 0.0030769 k( 279) = ( 0.5000000 0.5000000 -0.2021862), wk = 0.0030769 k( 280) = ( 0.5000000 0.5000000 -0.2124556), wk = 0.0030769 k( 281) = ( 0.5000000 0.5000000 -0.2227250), wk = 0.0030769 k( 282) = ( 0.5000000 0.5000000 -0.2329945), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 -0.2432639), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 -0.2535334), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 -0.2638028), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 -0.2740723), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 -0.2843417), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 -0.2946111), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 -0.3048806), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 -0.3151500), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 -0.3254195), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 -0.3356889), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 -0.3459584), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 -0.3562278), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 -0.3664972), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 -0.3767667), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 -0.3870361), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 -0.3973056), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 -0.4075750), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 -0.4178445), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 -0.4281139), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 -0.4383833), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 -0.4486528), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 -0.4589222), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 -0.4691917), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 -0.4794611), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 -0.4897306), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 309) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 310) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0030769 k( 311) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0030769 k( 312) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0030769 k( 313) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030769 k( 314) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0030769 k( 315) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0030769 k( 316) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0030769 k( 317) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030769 k( 318) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0030769 k( 319) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0030769 k( 320) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0030769 k( 321) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030769 k( 322) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0030769 k( 323) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0030769 k( 324) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0030769 k( 325) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 Dense grid: 109401 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 25463 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 142, 40) NL pseudopotentials 0.12 Mb ( 71, 111) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1077) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 142, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 111, 2, 40) The potential is recalculated from file : ./BaGe3Pt.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 45.5 secs Computing kpt #: 2 total cpu time spent up to now is 47.3 secs Computing kpt #: 3 total cpu time spent up to now is 49.2 secs Computing kpt #: 4 total cpu time spent up to now is 51.3 secs Computing kpt #: 5 total cpu time spent up to now is 53.2 secs Computing kpt #: 6 total cpu time spent up to now is 55.0 secs Computing kpt #: 7 total cpu time spent up to now is 56.7 secs Computing kpt #: 8 total cpu time spent up to now is 58.1 secs Computing kpt #: 9 total cpu time spent up to now is 59.5 secs Computing kpt #: 10 total cpu time spent up to now is 60.8 secs Computing kpt #: 11 total cpu time spent up to now is 62.0 secs Computing kpt #: 12 total cpu time spent up to now is 63.2 secs Computing kpt #: 13 total cpu time spent up to now is 64.4 secs Computing kpt #: 14 total cpu time spent up to now is 65.6 secs Computing kpt #: 15 total cpu time spent up to now is 66.8 secs Computing kpt #: 16 total cpu time spent up to now is 68.0 secs Computing kpt #: 17 total cpu time spent up to now is 69.4 secs Computing kpt #: 18 total cpu time spent up to now is 70.6 secs Computing kpt #: 19 total cpu time spent up to now is 71.8 secs Computing kpt #: 20 total cpu time spent up to now is 73.0 secs Computing kpt #: 21 total cpu time spent up to now is 74.3 secs Computing kpt #: 22 total cpu time spent up to now is 75.5 secs Computing kpt #: 23 total cpu time spent up to now is 76.8 secs Computing kpt #: 24 total cpu time spent up to now is 78.2 secs Computing kpt #: 25 total cpu time spent up to now is 79.6 secs Computing kpt #: 26 total cpu time spent up to now is 81.0 secs Computing kpt #: 27 total cpu time spent up to now is 82.7 secs Computing kpt #: 28 total cpu time spent up to now is 84.6 secs Computing kpt #: 29 total cpu time spent up to now is 86.7 secs Computing kpt #: 30 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 89.6 secs Computing kpt #: 31 total cpu time spent up to now is 91.6 secs Computing kpt #: 32 total cpu time spent up to now is 93.7 secs Computing kpt #: 33 total cpu time spent up to now is 95.5 secs Computing kpt #: 34 total cpu time spent up to now is 97.2 secs Computing kpt #: 35 total cpu time spent up to now is 98.9 secs Computing kpt #: 36 total cpu time spent up to now is 100.6 secs Computing kpt #: 37 total cpu time spent up to now is 102.2 secs Computing kpt #: 38 total cpu time spent up to now is 103.8 secs Computing kpt #: 39 total cpu time spent up to now is 105.3 secs Computing kpt #: 40 total cpu time spent up to now is 106.8 secs Computing kpt #: 41 total cpu time spent up to now is 108.5 secs Computing kpt #: 42 total cpu time spent up to now is 110.0 secs Computing kpt #: 43 total cpu time spent up to now is 111.5 secs Computing kpt #: 44 total cpu time spent up to now is 113.0 secs Computing kpt #: 45 total cpu time spent up to now is 114.5 secs Computing kpt #: 46 total cpu time spent up to now is 116.0 secs Computing kpt #: 47 total cpu time spent up to now is 117.5 secs Computing kpt #: 48 total cpu time spent up to now is 118.9 secs Computing kpt #: 49 total cpu time spent up to now is 120.4 secs Computing kpt #: 50 total cpu time spent up to now is 121.8 secs Computing kpt #: 51 total cpu time spent up to now is 123.1 secs Computing kpt #: 52 total cpu time spent up to now is 124.3 secs Computing kpt #: 53 total cpu time spent up to now is 125.6 secs Computing kpt #: 54 total cpu time spent up to now is 126.9 secs Computing kpt #: 55 total cpu time spent up to now is 128.2 secs Computing kpt #: 56 total cpu time spent up to now is 129.5 secs Computing kpt #: 57 total cpu time spent up to now is 130.8 secs Computing kpt #: 58 total cpu time spent up to now is 132.1 secs Computing kpt #: 59 total cpu time spent up to now is 133.4 secs Computing kpt #: 60 total cpu time spent up to now is 134.6 secs Computing kpt #: 61 total cpu time spent up to now is 135.9 secs Computing kpt #: 62 total cpu time spent up to now is 137.2 secs Computing kpt #: 63 total cpu time spent up to now is 138.5 secs Computing kpt #: 64 total cpu time spent up to now is 139.9 secs Computing kpt #: 65 total cpu time spent up to now is 141.3 secs Computing kpt #: 66 total cpu time spent up to now is 142.6 secs Computing kpt #: 67 total cpu time spent up to now is 143.8 secs Computing kpt #: 68 total cpu time spent up to now is 145.2 secs Computing kpt #: 69 total cpu time spent up to now is 146.5 secs Computing kpt #: 70 total cpu time spent up to now is 148.0 secs Computing kpt #: 71 total cpu time spent up to now is 149.3 secs Computing kpt #: 72 total cpu time spent up to now is 150.7 secs Computing kpt #: 73 total cpu time spent up to now is 152.1 secs Computing kpt #: 74 total cpu time spent up to now is 153.5 secs Computing kpt #: 75 total cpu time spent up to now is 154.9 secs Computing kpt #: 76 total cpu time spent up to now is 156.5 secs Computing kpt #: 77 total cpu time spent up to now is 158.0 secs Computing kpt #: 78 total cpu time spent up to now is 159.6 secs Computing kpt #: 79 total cpu time spent up to now is 161.2 secs Computing kpt #: 80 total cpu time spent up to now is 162.9 secs Computing kpt #: 81 total cpu time spent up to now is 164.6 secs Computing kpt #: 82 total cpu time spent up to now is 166.2 secs Computing kpt #: 83 total cpu time spent up to now is 167.9 secs Computing kpt #: 84 total cpu time spent up to now is 169.6 secs Computing kpt #: 85 total cpu time spent up to now is 171.3 secs Computing kpt #: 86 total cpu time spent up to now is 173.0 secs Computing kpt #: 87 total cpu time spent up to now is 174.7 secs Computing kpt #: 88 total cpu time spent up to now is 176.5 secs Computing kpt #: 89 total cpu time spent up to now is 178.1 secs Computing kpt #: 90 total cpu time spent up to now is 179.8 secs Computing kpt #: 91 total cpu time spent up to now is 181.5 secs Computing kpt #: 92 total cpu time spent up to now is 183.2 secs Computing kpt #: 93 total cpu time spent up to now is 185.0 secs Computing kpt #: 94 total cpu time spent up to now is 186.7 secs Computing kpt #: 95 total cpu time spent up to now is 188.4 secs Computing kpt #: 96 total cpu time spent up to now is 190.0 secs Computing kpt #: 97 total cpu time spent up to now is 192.0 secs Computing kpt #: 98 total cpu time spent up to now is 193.7 secs Computing kpt #: 99 total cpu time spent up to now is 195.2 secs Computing kpt #: 100 total cpu time spent up to now is 196.7 secs Computing kpt #: 101 total cpu time spent up to now is 198.2 secs Computing kpt #: 102 total cpu time spent up to now is 199.8 secs Computing kpt #: 103 total cpu time spent up to now is 201.4 secs Computing kpt #: 104 total cpu time spent up to now is 203.2 secs Computing kpt #: 105 total cpu time spent up to now is 204.9 secs Computing kpt #: 106 total cpu time spent up to now is 206.5 secs Computing kpt #: 107 total cpu time spent up to now is 208.1 secs Computing kpt #: 108 total cpu time spent up to now is 209.7 secs Computing kpt #: 109 total cpu time spent up to now is 211.1 secs Computing kpt #: 110 total cpu time spent up to now is 212.5 secs Computing kpt #: 111 total cpu time spent up to now is 213.8 secs Computing kpt #: 112 total cpu time spent up to now is 215.0 secs Computing kpt #: 113 total cpu time spent up to now is 216.2 secs Computing kpt #: 114 total cpu time spent up to now is 217.4 secs Computing kpt #: 115 total cpu time spent up to now is 218.7 secs Computing kpt #: 116 total cpu time spent up to now is 219.9 secs Computing kpt #: 117 total cpu time spent up to now is 221.1 secs Computing kpt #: 118 total cpu time spent up to now is 222.3 secs Computing kpt #: 119 total cpu time spent up to now is 223.6 secs Computing kpt #: 120 total cpu time spent up to now is 224.9 secs Computing kpt #: 121 total cpu time spent up to now is 226.9 secs Computing kpt #: 122 total cpu time spent up to now is 229.0 secs Computing kpt #: 123 total cpu time spent up to now is 231.0 secs Computing kpt #: 124 total cpu time spent up to now is 232.4 secs Computing kpt #: 125 total cpu time spent up to now is 233.7 secs Computing kpt #: 126 total cpu time spent up to now is 235.1 secs Computing kpt #: 127 total cpu time spent up to now is 236.7 secs Computing kpt #: 128 total cpu time spent up to now is 238.3 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 241.2 secs Computing kpt #: 130 total cpu time spent up to now is 243.2 secs Computing kpt #: 131 total cpu time spent up to now is 245.2 secs Computing kpt #: 132 total cpu time spent up to now is 247.4 secs Computing kpt #: 133 total cpu time spent up to now is 249.1 secs Computing kpt #: 134 total cpu time spent up to now is 250.9 secs Computing kpt #: 135 total cpu time spent up to now is 252.8 secs Computing kpt #: 136 total cpu time spent up to now is 254.7 secs Computing kpt #: 137 total cpu time spent up to now is 256.5 secs Computing kpt #: 138 total cpu time spent up to now is 259.6 secs Computing kpt #: 139 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 262.4 secs Computing kpt #: 140 total cpu time spent up to now is 264.2 secs Computing kpt #: 141 total cpu time spent up to now is 266.1 secs Computing kpt #: 142 total cpu time spent up to now is 267.5 secs Computing kpt #: 143 total cpu time spent up to now is 269.0 secs Computing kpt #: 144 total cpu time spent up to now is 270.6 secs Computing kpt #: 145 total cpu time spent up to now is 272.7 secs Computing kpt #: 146 total cpu time spent up to now is 274.0 secs Computing kpt #: 147 total cpu time spent up to now is 275.6 secs Computing kpt #: 148 total cpu time spent up to now is 277.2 secs Computing kpt #: 149 total cpu time spent up to now is 278.7 secs Computing kpt #: 150 total cpu time spent up to now is 280.3 secs Computing kpt #: 151 total cpu time spent up to now is 281.7 secs Computing kpt #: 152 total cpu time spent up to now is 283.2 secs Computing kpt #: 153 total cpu time spent up to now is 284.6 secs Computing kpt #: 154 total cpu time spent up to now is 286.0 secs Computing kpt #: 155 total cpu time spent up to now is 287.4 secs Computing kpt #: 156 total cpu time spent up to now is 288.8 secs Computing kpt #: 157 total cpu time spent up to now is 290.3 secs Computing kpt #: 158 total cpu time spent up to now is 291.9 secs Computing kpt #: 159 total cpu time spent up to now is 293.4 secs Computing kpt #: 160 total cpu time spent up to now is 295.1 secs Computing kpt #: 161 total cpu time spent up to now is 296.8 secs Computing kpt #: 162 total cpu time spent up to now is 298.4 secs Computing kpt #: 163 total cpu time spent up to now is 300.1 secs Computing kpt #: 164 total cpu time spent up to now is 301.9 secs Computing kpt #: 165 total cpu time spent up to now is 303.5 secs Computing kpt #: 166 total cpu time spent up to now is 305.1 secs Computing kpt #: 167 total cpu time spent up to now is 306.9 secs Computing kpt #: 168 total cpu time spent up to now is 308.7 secs Computing kpt #: 169 total cpu time spent up to now is 310.5 secs Computing kpt #: 170 total cpu time spent up to now is 312.5 secs Computing kpt #: 171 total cpu time spent up to now is 314.4 secs Computing kpt #: 172 total cpu time spent up to now is 316.2 secs Computing kpt #: 173 total cpu time spent up to now is 318.3 secs Computing kpt #: 174 total cpu time spent up to now is 320.1 secs Computing kpt #: 175 total cpu time spent up to now is 321.8 secs Computing kpt #: 176 total cpu time spent up to now is 323.4 secs Computing kpt #: 177 total cpu time spent up to now is 324.9 secs Computing kpt #: 178 total cpu time spent up to now is 326.4 secs Computing kpt #: 179 total cpu time spent up to now is 327.8 secs Computing kpt #: 180 total cpu time spent up to now is 329.2 secs Computing kpt #: 181 total cpu time spent up to now is 330.7 secs Computing kpt #: 182 total cpu time spent up to now is 332.2 secs Computing kpt #: 183 total cpu time spent up to now is 333.7 secs Computing kpt #: 184 total cpu time spent up to now is 335.2 secs Computing kpt #: 185 total cpu time spent up to now is 336.9 secs Computing kpt #: 186 total cpu time spent up to now is 338.5 secs Computing kpt #: 187 total cpu time spent up to now is 340.0 secs Computing kpt #: 188 total cpu time spent up to now is 341.5 secs Computing kpt #: 189 total cpu time spent up to now is 343.2 secs Computing kpt #: 190 total cpu time spent up to now is 344.8 secs Computing kpt #: 191 total cpu time spent up to now is 346.4 secs Computing kpt #: 192 total cpu time spent up to now is 348.1 secs Computing kpt #: 193 total cpu time spent up to now is 349.9 secs Computing kpt #: 194 total cpu time spent up to now is 351.6 secs Computing kpt #: 195 total cpu time spent up to now is 353.3 secs Computing kpt #: 196 total cpu time spent up to now is 354.9 secs Computing kpt #: 197 total cpu time spent up to now is 356.4 secs Computing kpt #: 198 total cpu time spent up to now is 357.8 secs Computing kpt #: 199 total cpu time spent up to now is 359.1 secs Computing kpt #: 200 total cpu time spent up to now is 360.3 secs Computing kpt #: 201 total cpu time spent up to now is 361.6 secs Computing kpt #: 202 total cpu time spent up to now is 362.8 secs Computing kpt #: 203 total cpu time spent up to now is 364.1 secs Computing kpt #: 204 total cpu time spent up to now is 365.3 secs Computing kpt #: 205 total cpu time spent up to now is 366.5 secs Computing kpt #: 206 total cpu time spent up to now is 367.8 secs Computing kpt #: 207 total cpu time spent up to now is 369.0 secs Computing kpt #: 208 total cpu time spent up to now is 370.2 secs Computing kpt #: 209 total cpu time spent up to now is 371.4 secs Computing kpt #: 210 total cpu time spent up to now is 372.7 secs Computing kpt #: 211 total cpu time spent up to now is 374.0 secs Computing kpt #: 212 total cpu time spent up to now is 375.3 secs Computing kpt #: 213 total cpu time spent up to now is 376.7 secs Computing kpt #: 214 total cpu time spent up to now is 378.0 secs Computing kpt #: 215 total cpu time spent up to now is 379.2 secs Computing kpt #: 216 total cpu time spent up to now is 380.4 secs Computing kpt #: 217 total cpu time spent up to now is 381.7 secs Computing kpt #: 218 total cpu time spent up to now is 382.9 secs Computing kpt #: 219 total cpu time spent up to now is 384.3 secs Computing kpt #: 220 total cpu time spent up to now is 385.6 secs Computing kpt #: 221 total cpu time spent up to now is 386.9 secs Computing kpt #: 222 total cpu time spent up to now is 388.3 secs Computing kpt #: 223 total cpu time spent up to now is 389.7 secs Computing kpt #: 224 total cpu time spent up to now is 391.2 secs Computing kpt #: 225 total cpu time spent up to now is 392.9 secs Computing kpt #: 226 total cpu time spent up to now is 394.7 secs Computing kpt #: 227 total cpu time spent up to now is 396.4 secs Computing kpt #: 228 total cpu time spent up to now is 398.0 secs Computing kpt #: 229 total cpu time spent up to now is 399.5 secs Computing kpt #: 230 total cpu time spent up to now is 400.9 secs Computing kpt #: 231 total cpu time spent up to now is 402.4 secs Computing kpt #: 232 total cpu time spent up to now is 403.7 secs Computing kpt #: 233 total cpu time spent up to now is 405.1 secs Computing kpt #: 234 total cpu time spent up to now is 406.3 secs Computing kpt #: 235 total cpu time spent up to now is 407.6 secs Computing kpt #: 236 total cpu time spent up to now is 408.9 secs Computing kpt #: 237 total cpu time spent up to now is 410.2 secs Computing kpt #: 238 total cpu time spent up to now is 411.5 secs Computing kpt #: 239 total cpu time spent up to now is 412.8 secs Computing kpt #: 240 total cpu time spent up to now is 414.0 secs Computing kpt #: 241 total cpu time spent up to now is 415.3 secs Computing kpt #: 242 total cpu time spent up to now is 416.6 secs Computing kpt #: 243 total cpu time spent up to now is 417.9 secs Computing kpt #: 244 total cpu time spent up to now is 419.2 secs Computing kpt #: 245 total cpu time spent up to now is 420.5 secs Computing kpt #: 246 total cpu time spent up to now is 421.8 secs Computing kpt #: 247 total cpu time spent up to now is 423.0 secs Computing kpt #: 248 total cpu time spent up to now is 424.3 secs Computing kpt #: 249 total cpu time spent up to now is 425.5 secs Computing kpt #: 250 total cpu time spent up to now is 426.8 secs Computing kpt #: 251 total cpu time spent up to now is 428.0 secs Computing kpt #: 252 total cpu time spent up to now is 429.3 secs Computing kpt #: 253 total cpu time spent up to now is 430.5 secs Computing kpt #: 254 total cpu time spent up to now is 431.8 secs Computing kpt #: 255 total cpu time spent up to now is 433.1 secs Computing kpt #: 256 total cpu time spent up to now is 434.4 secs Computing kpt #: 257 total cpu time spent up to now is 435.6 secs Computing kpt #: 258 total cpu time spent up to now is 436.9 secs Computing kpt #: 259 total cpu time spent up to now is 438.2 secs Computing kpt #: 260 total cpu time spent up to now is 439.4 secs Computing kpt #: 261 total cpu time spent up to now is 440.8 secs Computing kpt #: 262 total cpu time spent up to now is 442.0 secs Computing kpt #: 263 total cpu time spent up to now is 443.3 secs Computing kpt #: 264 total cpu time spent up to now is 444.6 secs Computing kpt #: 265 total cpu time spent up to now is 445.8 secs Computing kpt #: 266 total cpu time spent up to now is 447.1 secs Computing kpt #: 267 total cpu time spent up to now is 448.4 secs Computing kpt #: 268 total cpu time spent up to now is 449.6 secs Computing kpt #: 269 total cpu time spent up to now is 450.9 secs Computing kpt #: 270 total cpu time spent up to now is 452.2 secs Computing kpt #: 271 total cpu time spent up to now is 453.6 secs Computing kpt #: 272 total cpu time spent up to now is 454.8 secs Computing kpt #: 273 total cpu time spent up to now is 456.1 secs Computing kpt #: 274 total cpu time spent up to now is 457.4 secs Computing kpt #: 275 total cpu time spent up to now is 458.7 secs Computing kpt #: 276 total cpu time spent up to now is 459.9 secs Computing kpt #: 277 total cpu time spent up to now is 461.3 secs Computing kpt #: 278 total cpu time spent up to now is 462.6 secs Computing kpt #: 279 total cpu time spent up to now is 463.9 secs Computing kpt #: 280 total cpu time spent up to now is 465.1 secs Computing kpt #: 281 total cpu time spent up to now is 466.4 secs Computing kpt #: 282 total cpu time spent up to now is 467.7 secs Computing kpt #: 283 total cpu time spent up to now is 469.1 secs Computing kpt #: 284 total cpu time spent up to now is 470.4 secs Computing kpt #: 285 total cpu time spent up to now is 471.7 secs Computing kpt #: 286 total cpu time spent up to now is 473.0 secs Computing kpt #: 287 total cpu time spent up to now is 474.3 secs Computing kpt #: 288 total cpu time spent up to now is 475.7 secs Computing kpt #: 289 total cpu time spent up to now is 477.3 secs Computing kpt #: 290 total cpu time spent up to now is 478.8 secs Computing kpt #: 291 total cpu time spent up to now is 480.1 secs Computing kpt #: 292 total cpu time spent up to now is 481.3 secs Computing kpt #: 293 total cpu time spent up to now is 482.7 secs Computing kpt #: 294 total cpu time spent up to now is 484.0 secs Computing kpt #: 295 total cpu time spent up to now is 485.3 secs Computing kpt #: 296 total cpu time spent up to now is 486.8 secs Computing kpt #: 297 total cpu time spent up to now is 488.2 secs Computing kpt #: 298 total cpu time spent up to now is 489.6 secs Computing kpt #: 299 total cpu time spent up to now is 491.1 secs Computing kpt #: 300 total cpu time spent up to now is 492.6 secs Computing kpt #: 301 total cpu time spent up to now is 494.1 secs Computing kpt #: 302 total cpu time spent up to now is 495.6 secs Computing kpt #: 303 total cpu time spent up to now is 497.1 secs Computing kpt #: 304 total cpu time spent up to now is 499.2 secs Computing kpt #: 305 total cpu time spent up to now is 500.8 secs Computing kpt #: 306 total cpu time spent up to now is 502.7 secs Computing kpt #: 307 total cpu time spent up to now is 504.4 secs Computing kpt #: 308 total cpu time spent up to now is 506.0 secs Computing kpt #: 309 total cpu time spent up to now is 507.3 secs Computing kpt #: 310 total cpu time spent up to now is 508.7 secs Computing kpt #: 311 total cpu time spent up to now is 509.9 secs Computing kpt #: 312 total cpu time spent up to now is 511.3 secs Computing kpt #: 313 total cpu time spent up to now is 512.5 secs Computing kpt #: 314 total cpu time spent up to now is 513.8 secs Computing kpt #: 315 total cpu time spent up to now is 515.0 secs Computing kpt #: 316 total cpu time spent up to now is 516.4 secs Computing kpt #: 317 total cpu time spent up to now is 517.7 secs Computing kpt #: 318 total cpu time spent up to now is 518.9 secs Computing kpt #: 319 total cpu time spent up to now is 520.1 secs Computing kpt #: 320 total cpu time spent up to now is 521.4 secs Computing kpt #: 321 total cpu time spent up to now is 522.6 secs Computing kpt #: 322 total cpu time spent up to now is 523.9 secs Computing kpt #: 323 total cpu time spent up to now is 525.1 secs Computing kpt #: 324 total cpu time spent up to now is 527.0 secs Computing kpt #: 325 total cpu time spent up to now is 529.0 secs ethr = 3.13E-11, avg # of iterations = 37.1 total cpu time spent up to now is 529.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -17.1274 -17.1274 -3.8778 -3.8778 -2.0428 -2.0428 -1.8093 -1.8093 -1.4458 -1.4458 2.7726 2.7726 3.1344 3.1344 5.1071 5.1071 5.3813 5.3813 6.4537 6.4537 6.5495 6.5495 7.1428 7.1428 7.2768 7.2768 8.2886 8.2886 8.5429 8.5429 10.4038 10.4038 10.9069 10.9069 11.2333 11.2333 11.6528 11.6528 14.2779 14.2779 k = 0.0000 0.0000 0.0191 ( 3207 PWs) bands (ev): -17.1274 -17.1274 -3.8794 -3.8766 -2.0519 -2.0349 -1.8119 -1.8115 -1.4482 -1.4347 2.7670 2.7735 3.1325 3.1354 5.1031 5.1090 5.3677 5.3932 6.4492 6.4612 6.5446 6.5563 7.1248 7.1596 7.2792 7.2806 8.2712 8.3108 8.5395 8.5513 10.3858 10.3940 10.8804 10.8862 11.2507 11.2585 11.6512 11.6699 14.2842 14.2862 k = 0.0000 0.0000 0.0382 ( 3199 PWs) bands (ev): -17.1273 -17.1273 -3.8814 -3.8759 -2.0622 -2.0280 -1.8196 -1.8175 -1.4417 -1.4158 2.7566 2.7695 3.1296 3.1354 5.0973 5.1082 5.3525 5.4039 6.4476 6.4715 6.5412 6.5651 7.1077 7.1729 7.2861 7.2924 8.2590 8.3374 8.5413 8.5645 10.3414 10.3591 10.8186 10.8272 11.3022 11.3156 11.6645 11.6990 14.3036 14.3050 k = 0.0000 0.0000 0.0574 ( 3195 PWs) bands (ev): -17.1271 -17.1271 -3.8838 -3.8757 -2.0734 -2.0223 -1.8318 -1.8263 -1.4267 -1.3904 2.7417 2.7608 3.1257 3.1342 5.0901 5.1047 5.3356 5.4137 6.4485 6.4839 6.5390 6.5760 7.0931 7.1817 7.2962 7.3126 8.2526 8.3680 8.5483 8.5823 10.2748 10.3041 10.7361 10.7455 11.3730 11.3912 11.6892 11.7348 14.3227 14.3260 k = 0.0000 0.0000 0.0765 ( 3195 PWs) bands (ev): -17.1269 -17.1269 -3.8866 -3.8759 -2.0856 -2.0178 -1.8477 -1.8367 -1.4043 -1.3598 2.7225 2.7473 3.1210 3.1318 5.0820 5.0985 5.3174 5.4231 6.4516 6.4974 6.5374 6.5892 7.0820 7.1869 7.3089 7.3396 8.2523 8.4023 8.5607 8.6045 10.1907 10.2341 10.6415 10.6514 11.4548 11.4780 11.7212 11.7724 14.3072 14.3150 k = 0.0000 0.0000 0.0956 ( 3195 PWs) bands (ev): -17.1266 -17.1266 -3.8897 -3.8765 -2.0986 -2.0143 -1.8660 -1.8477 -1.3757 -1.3250 2.6992 2.7293 3.1153 3.1282 5.0731 5.0897 5.2986 5.4324 6.4561 6.5107 6.5356 6.6049 7.0750 7.1899 7.3234 7.3711 8.2587 8.4403 8.5783 8.6308 10.0929 10.1533 10.5400 10.5511 11.5426 11.5724 11.7579 11.8087 14.2397 14.2504 k = 0.0000 0.0000 0.1147 ( 3191 PWs) bands (ev): -17.1262 -17.1262 -3.8932 -3.8776 -2.1121 -2.0119 -1.8857 -1.8589 -1.3421 -1.2867 2.6721 2.7070 3.1087 3.1232 5.0635 5.0787 5.2800 5.4419 6.4613 6.5226 6.5333 6.6235 7.0725 7.1917 7.3393 7.4052 8.2724 8.4819 8.6009 8.6611 9.9846 10.0646 10.4355 10.4489 11.6315 11.6721 11.7999 11.8422 14.1456 14.1618 k = 0.0000 0.0000 0.1339 ( 3189 PWs) bands (ev): -17.1258 -17.1258 -3.8969 -3.8791 -2.1259 -2.0107 -1.9057 -1.8699 -1.3042 -1.2456 2.6416 2.6806 3.1011 3.1166 5.0532 5.0662 5.2622 5.4518 6.4659 6.5306 6.5320 6.6446 7.0742 7.1928 7.3562 7.4403 8.2937 8.5271 8.6278 8.6951 9.8684 9.9702 10.3312 10.3476 11.7138 11.7748 11.8525 11.8734 14.0374 14.0607 k = 0.0000 0.0000 0.1530 ( 3199 PWs) bands (ev): -17.1253 -17.1253 -3.9010 -3.8810 -2.1398 -2.0110 -1.9254 -1.8805 -1.2628 -1.2021 2.6079 2.6506 3.0924 3.1085 5.0422 5.0528 5.2463 5.4621 6.4679 6.5287 6.5385 6.6676 7.0797 7.1936 7.3734 7.4752 8.3227 8.5758 8.6584 8.7323 9.7468 9.8722 10.2294 10.2490 11.7791 11.8694 11.9128 11.9249 13.9203 13.9514 k = 0.0000 0.0000 0.1721 ( 3205 PWs) bands (ev): -17.1248 -17.1248 -3.9053 -3.8833 -2.1537 -2.0131 -1.9436 -1.8907 -1.2184 -1.1564 2.5714 2.6171 3.0827 3.0988 5.0303 5.0391 5.2330 5.4731 6.4651 6.5292 6.5422 6.6915 7.0882 7.1939 7.3906 7.5087 8.3594 8.6275 8.6922 8.7723 9.6228 9.7726 10.1317 10.1540 11.8267 11.9117 12.0046 12.0175 13.7976 13.8367 k = 0.0000 0.0000 0.1912 ( 3201 PWs) bands (ev): -17.1242 -17.1242 -3.9097 -3.8860 -2.1672 -2.0180 -1.9593 -1.9004 -1.1714 -1.1089 2.5325 2.5805 3.0719 3.0873 5.0175 5.0257 5.2228 5.4846 6.4564 6.5329 6.5431 6.7150 7.0986 7.1939 7.4072 7.5402 8.4030 8.6790 8.7307 8.8144 9.4996 9.6741 10.0393 10.0629 11.8648 11.9354 12.1156 12.1219 13.6717 13.7190 k = 0.0000 0.0000 0.2104 ( 3197 PWs) bands (ev): -17.1236 -17.1235 -3.9144 -3.8890 -2.1803 -2.0264 -1.9714 -1.9097 -1.1221 -1.0598 2.4915 2.5414 3.0599 3.0740 5.0038 5.0130 5.2160 5.4966 6.4424 6.5389 6.5414 6.7371 7.1097 7.1934 7.4228 7.5691 8.4521 8.7218 8.7798 8.8569 9.3813 9.5800 9.9529 9.9762 11.8994 11.9565 12.2305 12.2326 13.5446 13.6000 k = 0.0000 0.0000 0.2295 ( 3199 PWs) bands (ev): -17.1229 -17.1229 -3.9192 -3.8923 -2.1927 -2.0383 -1.9797 -1.9186 -1.0707 -1.0092 2.4487 2.4999 3.0466 3.0590 4.9897 5.0014 5.2126 5.5093 6.4245 6.5374 6.5461 6.7565 7.1204 7.1924 7.4371 7.5950 8.5044 8.7504 8.8418 8.8958 9.2750 9.4939 9.8735 9.8942 11.9331 11.9772 12.3470 12.3477 13.4181 13.4812 k = 0.0000 0.0000 0.2486 ( 3199 PWs) bands (ev): -17.1221 -17.1221 -3.9240 -3.8960 -2.2044 -2.0525 -1.9853 -1.9271 -1.0174 -0.9572 2.4044 2.4565 3.0322 3.0422 4.9755 4.9911 5.2125 5.5226 6.4036 6.5312 6.5534 6.7721 7.1294 7.1910 7.4497 7.6179 8.5567 8.7658 8.9108 8.9189 9.1960 9.4199 9.8025 9.8175 11.9676 11.9988 12.4637 12.4666 13.2937 13.3641 k = 0.0000 0.0000 0.2677 ( 3193 PWs) bands (ev): -17.1214 -17.1213 -3.9290 -3.8999 -2.2153 -2.0677 -1.9894 -1.9354 -0.9625 -0.9039 2.3589 2.4115 3.0164 3.0235 4.9614 4.9823 5.2154 5.5364 6.3803 6.5229 6.5604 6.7829 7.1357 7.1891 7.4604 7.6377 8.6038 8.7677 8.9043 8.9815 9.1704 9.3615 9.7427 9.7476 12.0037 12.0224 12.5815 12.5871 13.1737 13.2497 k = 0.0000 0.0000 0.2869 ( 3193 PWs) bands (ev): -17.1205 -17.1205 -3.9340 -3.9040 -2.2252 -2.0830 -1.9928 -1.9434 -0.9060 -0.8495 2.3126 2.3653 2.9993 3.0032 4.9479 4.9749 5.2208 5.5507 6.3550 6.5127 6.5666 6.7879 7.1385 7.1870 7.4690 7.6544 8.6366 8.7556 8.8592 9.0479 9.1968 9.3200 9.6877 9.6992 12.0421 12.0486 12.6975 12.7086 13.0617 13.1395 k = 0.0000 0.0000 0.3060 ( 3193 PWs) bands (ev): -17.1197 -17.1197 -3.9390 -3.9083 -2.2343 -2.0980 -1.9959 -1.9512 -0.8482 -0.7939 2.2657 2.3182 2.9809 2.9812 4.9352 4.9688 5.2284 5.5656 6.3280 6.5007 6.5720 6.7861 7.1370 7.1845 7.4755 7.6683 8.6387 8.7313 8.8250 9.1019 9.2433 9.2932 9.6447 9.6804 12.0783 12.0828 12.7968 12.8301 12.9739 13.0356 k = 0.0000 0.0000 0.3251 ( 3197 PWs) bands (ev): -17.1188 -17.1188 -3.9439 -3.9127 -2.2424 -2.1123 -1.9989 -1.9588 -0.7890 -0.7374 2.2184 2.2705 2.9577 2.9611 4.9233 4.9639 5.2380 5.5809 6.2995 6.4869 6.5763 6.7768 7.1309 7.1820 7.4797 7.6794 8.6036 8.6990 8.8216 9.1340 9.2763 9.2816 9.6331 9.6958 12.1115 12.1255 12.7951 12.9159 12.9746 12.9961 k = 0.0000 0.0000 0.3442 ( 3187 PWs) bands (ev): -17.1179 -17.1179 -3.9488 -3.9172 -2.2495 -2.1258 -2.0019 -1.9663 -0.7286 -0.6799 2.1710 2.2224 2.9326 2.9401 4.9122 4.9598 5.2491 5.5965 6.2695 6.4715 6.5797 6.7596 7.1202 7.1796 7.4817 7.6879 8.5526 8.6636 8.8325 9.1386 9.2659 9.2903 9.6690 9.7489 12.1483 12.1685 12.7188 12.8378 13.0860 13.1047 k = 0.0000 0.0000 0.3634 ( 3187 PWs) bands (ev): -17.1169 -17.1169 -3.9536 -3.9219 -2.2557 -2.1385 -2.0050 -1.9735 -0.6672 -0.6216 2.1238 2.1742 2.9062 2.9176 4.9019 4.9561 5.2616 5.6124 6.2381 6.4547 6.5822 6.7345 7.1053 7.1774 7.4815 7.6942 8.5020 8.6288 8.8429 9.1185 9.2600 9.2699 9.7494 9.8340 12.1878 12.2083 12.6446 12.7568 13.2106 13.2270 k = 0.0000 0.0000 0.3825 ( 3187 PWs) bands (ev): -17.1160 -17.1160 -3.9582 -3.9265 -2.2610 -2.1503 -2.0082 -1.9806 -0.6047 -0.5625 2.0768 2.1261 2.8785 2.8939 4.8920 4.9523 5.2751 5.6286 6.2054 6.4364 6.5840 6.7019 7.0870 7.1757 7.4792 7.6985 8.4575 8.5970 8.8474 9.0824 9.2342 9.2551 9.8586 9.9421 12.2280 12.2376 12.5904 12.6874 13.3366 13.3531 k = 0.0000 0.0000 0.4016 ( 3187 PWs) bands (ev): -17.1150 -17.1150 -3.9628 -3.9312 -2.2653 -2.1612 -2.0115 -1.9876 -0.5414 -0.5026 2.0302 2.0783 2.8495 2.8687 4.8825 4.9481 5.2895 5.6448 6.1714 6.4169 6.5852 6.6629 7.0661 7.1747 7.4748 7.7012 8.4203 8.5693 8.8446 9.0383 9.1930 9.2476 9.9853 10.0661 12.2460 12.2648 12.5688 12.6345 13.4632 13.4808 k = 0.0000 0.0000 0.4207 ( 3190 PWs) bands (ev): -17.1140 -17.1140 -3.9672 -3.9359 -2.2687 -2.1712 -2.0149 -1.9944 -0.4771 -0.4420 1.9844 2.0311 2.8194 2.8421 4.8730 4.9430 5.3044 5.6612 6.1363 6.3961 6.5864 6.6191 7.0439 7.1743 7.4684 7.7026 8.3898 8.5459 8.8345 8.9906 9.1504 9.2355 10.1239 10.2018 12.2299 12.2915 12.5839 12.6051 13.5899 13.6095 k = 0.0000 0.0000 0.4399 ( 3194 PWs) bands (ev): -17.1130 -17.1130 -3.9714 -3.9405 -2.2713 -2.1803 -2.0184 -2.0010 -0.4122 -0.3809 1.9393 1.9846 2.7882 2.8142 4.8632 4.9364 5.3196 5.6774 6.1002 6.3742 6.5721 6.5877 7.0213 7.1746 7.4601 7.7030 8.3648 8.5265 8.8180 8.9418 9.1077 9.2179 10.2713 10.3464 12.1997 12.3020 12.6051 12.6254 13.7165 13.7386 k = 0.0000 0.0000 0.4590 ( 3192 PWs) bands (ev): -17.1121 -17.1120 -3.9754 -3.9451 -2.2731 -2.1885 -2.0220 -2.0075 -0.3465 -0.3191 1.8951 1.9390 2.7559 2.7847 4.8527 4.9279 5.3349 5.6937 6.0632 6.3511 6.5241 6.5897 6.9996 7.1758 7.4501 7.7025 8.3437 8.5102 8.7968 8.8934 9.0648 9.1942 10.4256 10.4983 12.1674 12.2977 12.6322 12.6807 13.8427 13.8678 k = 0.0000 0.0000 0.4781 ( 3200 PWs) bands (ev): -17.1111 -17.1111 -3.9792 -3.9495 -2.2741 -2.1958 -2.0256 -2.0138 -0.2803 -0.2568 1.8520 1.8943 2.7226 2.7537 4.8413 4.9173 5.3500 5.7097 6.0256 6.3268 6.4771 6.5927 6.9793 7.1778 7.4383 7.7010 8.3251 8.4964 8.7726 8.8463 9.0209 9.1642 10.5857 10.6561 12.1401 12.2876 12.6764 12.7417 13.9680 13.9967 k = 0.0000 0.0000 0.4972 ( 3192 PWs) bands (ev): -17.1101 -17.1101 -3.9828 -3.9539 -2.2745 -2.2023 -2.0293 -2.0200 -0.2135 -0.1941 1.8101 1.8508 2.6881 2.7211 4.8287 4.9043 5.3646 5.7256 5.9876 6.3010 6.4332 6.5973 6.9612 7.1807 7.4250 7.6986 8.3075 8.4841 8.7469 8.8010 8.9755 9.1280 10.7506 10.8190 12.1213 12.2795 12.7282 12.8036 14.0921 14.1250 k = 0.0000 0.0000 0.5164 ( 3192 PWs) bands (ev): -17.1091 -17.1091 -3.9861 -3.9581 -2.2742 -2.2080 -2.0331 -2.0259 -0.1463 -0.1310 1.7694 1.8085 2.6526 2.6869 4.8148 4.8889 5.3785 5.7413 5.9495 6.2735 6.3942 6.6036 6.9456 7.1843 7.4104 7.6951 8.2899 8.4725 8.7212 8.7580 8.9277 9.0860 10.9196 10.9864 12.1127 12.2779 12.7812 12.8628 14.2144 14.2521 k = 0.0000 0.0000 0.5355 ( 3196 PWs) bands (ev): -17.1081 -17.1081 -3.9893 -3.9622 -2.2733 -2.2129 -2.0368 -2.0317 -0.0787 -0.0676 1.7301 1.7675 2.6159 2.6509 4.7995 4.8711 5.3914 5.7566 5.9116 6.2447 6.3612 6.6118 6.9328 7.1887 7.3946 7.6904 8.2718 8.4608 8.6965 8.7178 8.8775 9.0384 11.0921 11.1574 12.1154 12.2851 12.8309 12.9164 14.3342 14.3770 k = 0.0000 0.0000 0.5546 ( 3188 PWs) bands (ev): -17.1072 -17.1072 -3.9922 -3.9661 -2.2718 -2.2171 -2.0406 -2.0372 -0.0108 -0.0039 1.6923 1.7280 2.5781 2.6130 4.7828 4.8512 5.4029 5.7713 5.8743 6.2152 6.3347 6.6219 6.9229 7.1938 7.3781 7.6842 8.2527 8.4483 8.6733 8.6808 8.8248 8.9858 11.2674 11.3316 12.1295 12.3022 12.8741 12.9621 14.4479 14.4653 k = 0.0000 0.0000 0.5737 ( 3188 PWs) bands (ev): -17.1063 -17.1062 -3.9949 -3.9698 -2.2699 -2.2206 -2.0443 -2.0425 0.0572 0.0601 1.6559 1.6900 2.5390 2.5733 4.7650 4.8296 5.4128 5.7845 5.8389 6.1865 6.3140 6.6337 6.9161 7.1997 7.3609 7.6764 8.2326 8.4345 8.6472 8.6518 8.7698 8.9289 11.4449 11.5084 12.1551 12.3293 12.9086 12.9979 14.4663 14.4775 k = 0.0000 0.0000 0.5929 ( 3194 PWs) bands (ev): -17.1054 -17.1053 -3.9973 -3.9734 -2.2677 -2.2234 -2.0480 -2.0476 0.1242 0.1254 1.6211 1.6535 2.4986 2.5317 4.7462 4.8068 5.4209 5.7861 5.8152 6.1597 6.2985 6.6468 6.9126 7.2061 7.3435 7.6669 8.2116 8.4188 8.6173 8.6321 8.7129 8.8682 11.6241 11.6872 12.1920 12.3665 12.9328 13.0226 14.4736 14.4877 k = 0.0000 0.0000 0.6120 ( 3192 PWs) bands (ev): -17.1045 -17.1045 -3.9995 -3.9768 -2.2650 -2.2256 -2.0525 -2.0516 0.1884 0.1935 1.5880 1.6187 2.4570 2.4882 4.7269 4.7833 5.4269 5.7583 5.8212 6.1357 6.2878 6.6603 6.9127 7.2131 7.3263 7.6557 8.1902 8.4010 8.5910 8.6139 8.6549 8.8047 11.8043 11.8674 12.2397 12.4132 12.9465 13.0357 14.4822 14.4991 k = 0.0000 0.0000 0.6311 ( 3192 PWs) bands (ev): -17.1036 -17.1036 -4.0015 -3.9800 -2.2621 -2.2273 -2.0570 -2.0551 0.2526 0.2616 1.5565 1.5856 2.4140 2.4428 4.7073 4.7595 5.4307 5.7245 5.8337 6.1148 6.2813 6.6735 6.9167 7.2206 7.3096 7.6427 8.1684 8.3813 8.5679 8.5963 8.5970 8.7392 11.9846 12.0483 12.2977 12.4689 12.9503 13.0377 14.4919 14.5116 k = 0.0000 0.0000 0.6502 ( 3196 PWs) bands (ev): -17.1028 -17.1028 -4.0033 -3.9830 -2.2590 -2.2285 -2.0613 -2.0586 0.3167 0.3294 1.5268 1.5542 2.3698 2.3955 4.6881 4.7361 5.4322 5.6907 5.8465 6.0973 6.2788 6.6854 6.9249 7.2283 7.2939 7.6281 8.1465 8.3601 8.5383 8.5469 8.5811 8.6731 12.1638 12.2289 12.3658 12.5324 12.9459 13.0298 14.5023 14.5250 k = 0.0000 0.0000 0.6694 ( 3194 PWs) bands (ev): -17.1021 -17.1020 -4.0049 -3.9859 -2.2558 -2.2292 -2.0653 -2.0619 0.3807 0.3969 1.4989 1.5246 2.3243 2.3465 4.6694 4.7135 5.4315 5.6577 5.8591 6.0829 6.2801 6.6950 6.9376 7.2363 7.2798 7.6122 8.1245 8.3379 8.4814 8.5251 8.5661 8.6094 12.3382 12.4077 12.4455 12.6025 12.9362 13.0140 14.5131 14.5387 k = 0.0000 0.0000 0.6885 ( 3194 PWs) bands (ev): -17.1013 -17.1013 -4.0063 -3.9886 -2.2525 -2.2296 -2.0690 -2.0650 0.4445 0.4639 1.4728 1.4969 2.2776 2.2960 4.6518 4.6921 5.4287 5.6258 5.8712 6.0713 6.2848 6.7015 6.9547 7.2444 7.2677 7.5951 8.1022 8.3153 8.4270 8.4933 8.5517 8.5576 12.4871 12.5551 12.5794 12.6790 12.9266 12.9928 14.5236 14.5523 k = 0.0000 0.0000 0.7076 ( 3194 PWs) bands (ev): -17.1006 -17.1006 -4.0075 -3.9911 -2.2492 -2.2296 -2.0724 -2.0680 0.5079 0.5302 1.4485 1.4710 2.2299 2.2442 4.6354 4.6721 5.4241 5.5951 5.8827 6.0622 6.2927 6.7046 6.9758 7.2524 7.2581 7.5774 8.0790 8.2928 8.3759 8.4406 8.5286 8.5380 12.5874 12.7048 12.7137 12.7899 12.9286 12.9702 14.5331 14.5648 k = 0.0000 0.0000 0.7267 ( 3196 PWs) bands (ev): -17.1000 -17.1000 -4.0085 -3.9934 -2.2459 -2.2294 -2.0754 -2.0708 0.5708 0.5957 1.4260 1.4469 2.1813 2.1913 4.6205 4.6538 5.4181 5.5657 5.8938 6.0550 6.3034 6.7040 7.0002 7.2514 7.2601 7.5594 8.0546 8.2709 8.3294 8.3775 8.5122 8.5249 12.6716 12.7480 12.8813 12.9435 12.9536 12.9689 14.5406 14.5756 k = 0.0000 0.0000 0.7459 ( 3196 PWs) bands (ev): -17.0994 -17.0994 -4.0093 -3.9956 -2.2427 -2.2289 -2.0782 -2.0734 0.6330 0.6600 1.4055 1.4248 2.1320 2.1377 4.6073 4.6373 5.4111 5.5380 5.9043 6.0494 6.3167 6.6999 7.0271 7.2480 7.2674 7.5415 8.0286 8.2497 8.2883 8.3128 8.5003 8.5125 12.7353 12.7494 12.9553 13.0254 13.0491 13.1208 14.5451 14.5833 k = 0.0000 0.0000 0.7650 ( 3192 PWs) bands (ev): -17.0989 -17.0988 -4.0100 -3.9976 -2.2398 -2.2284 -2.0805 -2.0759 0.6943 0.7229 1.3868 1.4045 2.0824 2.0839 4.5958 4.6226 5.4035 5.5120 5.9143 6.0447 6.3322 6.6924 7.0556 7.2481 7.2741 7.5240 8.0008 8.2283 8.2505 8.2532 8.4904 8.5008 12.7327 12.7589 13.0019 13.1123 13.2091 13.2822 14.5455 14.5871 k = 0.0000 0.0000 0.7841 ( 3204 PWs) bands (ev): -17.0984 -17.0983 -4.0105 -3.9994 -2.2370 -2.2277 -2.0826 -2.0781 0.7543 0.7840 1.3700 1.3862 2.0304 2.0329 4.5860 4.6098 5.3958 5.4878 5.9240 6.0406 6.3496 6.6819 7.0848 7.2517 7.2800 7.5071 7.9718 8.1844 8.2143 8.2242 8.4818 8.4900 12.7100 12.7494 13.0835 13.2062 13.3625 13.4373 14.5408 14.5858 k = 0.0000 0.0000 0.8032 ( 3208 PWs) bands (ev): -17.0979 -17.0979 -4.0108 -4.0012 -2.2344 -2.2270 -2.0843 -2.0801 0.8127 0.8427 1.3551 1.3697 1.9779 1.9840 4.5779 4.5986 5.3885 5.4657 5.9334 6.0366 6.3686 6.6685 7.1141 7.2588 7.2849 7.4909 7.9427 8.1267 8.1967 8.2007 8.4742 8.4802 12.6862 12.7270 13.1798 13.3016 13.5075 13.5839 14.5302 14.5788 k = 0.0000 0.0000 0.8224 ( 3196 PWs) bands (ev): -17.0975 -17.0975 -4.0110 -4.0027 -2.2321 -2.2263 -2.0857 -2.0819 0.8689 0.8983 1.3421 1.3550 1.9273 1.9363 4.5714 4.5892 5.3818 5.4457 5.9426 6.0324 6.3889 6.6528 7.1426 7.2691 7.2886 7.4752 7.9150 8.0720 8.1816 8.1819 8.4675 8.4715 12.6636 12.7014 13.2798 13.3948 13.6428 13.7204 14.5135 14.5654 k = 0.0000 0.0000 0.8415 ( 3194 PWs) bands (ev): -17.0972 -17.0972 -4.0110 -4.0041 -2.2302 -2.2256 -2.0868 -2.0835 0.9219 0.9498 1.3310 1.3422 1.8797 1.8908 4.5663 4.5812 5.3763 5.4279 5.9517 6.0277 6.4104 6.6349 7.1698 7.2822 7.2908 7.4598 7.8905 8.0217 8.1672 8.1686 8.4616 8.4640 12.6436 12.6764 13.3780 13.4820 13.7674 13.8454 14.4904 14.5455 k = 0.0000 0.0000 0.8606 ( 3198 PWs) bands (ev): -17.0969 -17.0969 -4.0109 -4.0054 -2.2285 -2.2251 -2.0876 -2.0848 0.9708 0.9959 1.3217 1.3311 1.8368 1.8488 4.5627 4.5746 5.3722 5.4124 5.9606 6.0224 6.4327 6.6152 7.1950 7.2913 7.2978 7.4441 7.8706 7.9766 8.1558 8.1578 8.4567 8.4579 12.6270 12.6539 13.4698 13.5594 13.8806 13.9578 14.4612 14.5190 k = 0.0000 0.0000 0.8797 ( 3194 PWs) bands (ev): -17.0967 -17.0967 -4.0107 -4.0065 -2.2271 -2.2247 -2.0881 -2.0860 1.0138 1.0347 1.3143 1.3217 1.8004 1.8117 4.5604 4.5693 5.3697 5.3993 5.9695 6.0165 6.4556 6.5942 7.2179 7.2896 7.3153 7.4277 7.8568 7.9373 8.1473 8.1492 8.4527 8.4531 12.6144 12.6348 13.5512 13.6228 13.9817 14.0562 14.4269 14.4860 k = 0.0000 0.0000 0.8989 ( 3200 PWs) bands (ev): -17.0966 -17.0966 -4.0103 -4.0076 -2.2260 -2.2245 -2.0884 -2.0869 1.0488 1.0640 1.3090 1.3142 1.7728 1.7818 4.5592 4.5652 5.3691 5.3886 5.9782 6.0099 6.4789 6.5722 7.2378 7.2855 7.3341 7.4105 7.8502 7.9045 8.1415 8.1428 8.4497 8.4498 12.6061 12.6199 13.6178 13.6680 14.0700 14.1376 14.3903 14.4472 k = 0.0000 0.0000 0.9180 ( 3192 PWs) bands (ev): -17.0965 -17.0965 -4.0098 -4.0084 -2.2252 -2.2245 -2.0884 -2.0876 1.0732 1.0813 1.3061 1.3088 1.7563 1.7613 4.5591 4.5621 5.3706 5.3803 5.9866 6.0026 6.5025 6.5493 7.2547 7.2784 7.3536 7.3922 7.8516 7.8790 8.1382 8.1389 8.4478 8.4479 12.6024 12.6093 13.6655 13.6914 14.1431 14.1913 14.3622 14.4050 k = 0.0000 0.0000 0.9371 ( 3180 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2247 -2.2247 -2.0881 -2.0881 1.0845 1.0845 1.3060 1.3060 1.7524 1.7524 4.5601 4.5601 5.3743 5.3743 5.9948 5.9948 6.5260 6.5260 7.2682 7.2682 7.3731 7.3731 7.8612 7.8612 8.1373 8.1373 8.4472 8.4472 12.6035 12.6035 13.6906 13.6906 14.1919 14.1919 14.3683 14.3683 k = 0.0000 0.0000 0.9371 ( 3180 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2247 -2.2247 -2.0881 -2.0881 1.0845 1.0845 1.3060 1.3060 1.7524 1.7524 4.5601 4.5601 5.3743 5.3743 5.9948 5.9948 6.5260 6.5260 7.2682 7.2682 7.3731 7.3731 7.8612 7.8612 8.1373 8.1373 8.4472 8.4472 12.6035 12.6035 13.6906 13.6906 14.1919 14.1919 14.3683 14.3683 k =-0.0099 0.0158 0.9371 ( 3188 PWs) bands (ev): -17.0965 -17.0965 -4.0101 -4.0083 -2.2257 -2.2235 -2.0924 -2.0848 1.0751 1.0766 1.3108 1.3177 1.7512 1.7548 4.5627 4.5658 5.3650 5.3837 5.9807 6.0079 6.5217 6.5278 7.2654 7.2669 7.3653 7.3823 7.8590 7.8697 8.0944 8.1816 8.3992 8.4973 12.6008 12.6012 13.6855 13.6856 14.1797 14.1992 14.3564 14.3567 k =-0.0199 0.0315 0.9371 ( 3192 PWs) bands (ev): -17.0966 -17.0965 -4.0110 -4.0073 -2.2264 -2.2219 -2.0977 -2.0825 1.0523 1.0531 1.3306 1.3420 1.7512 1.7585 4.5735 4.5797 5.3559 5.3931 5.9656 6.0198 6.5146 6.5272 7.2590 7.2608 7.3596 7.3920 7.8632 7.8839 8.0533 8.2267 8.3540 8.5491 12.5932 12.5942 13.6701 13.6702 14.1627 14.1998 14.3229 14.3233 k =-0.0298 0.0473 0.9371 ( 3194 PWs) bands (ev): -17.0967 -17.0967 -4.0118 -4.0064 -2.2268 -2.2200 -2.1040 -2.0812 1.0192 1.0215 1.3601 1.3736 1.7526 1.7634 4.5920 4.6019 5.3470 5.4026 5.9497 6.0305 6.5048 6.5244 7.2496 7.2499 7.3564 7.4019 7.8735 7.9023 8.0157 8.2683 8.3165 8.6024 12.5809 12.5825 13.6436 13.6438 14.1396 14.1883 14.2711 14.2759 k =-0.0398 0.0631 0.9371 ( 3188 PWs) bands (ev): -17.0969 -17.0968 -4.0127 -4.0054 -2.2268 -2.2179 -2.1113 -2.0809 0.9792 0.9862 1.3954 1.4090 1.7552 1.7696 4.6178 4.6320 5.3384 5.4121 5.9330 6.0400 6.4923 6.5196 7.2350 7.2375 7.3556 7.4116 7.8893 7.9174 7.9884 8.2612 8.3323 8.6573 12.5640 12.5666 13.6044 13.6053 14.1069 14.1514 14.2088 14.2300 k =-0.0497 0.0789 0.9371 ( 3196 PWs) bands (ev): -17.0971 -17.0971 -4.0135 -4.0045 -2.2266 -2.2154 -2.1195 -2.0814 0.9354 0.9482 1.4343 1.4465 1.7593 1.7769 4.6502 4.6695 5.3300 5.4217 5.9157 6.0484 6.4771 6.5128 7.2170 7.2228 7.3567 7.4213 7.9081 7.9096 7.9925 8.2278 8.3804 8.7137 12.5429 12.5468 13.5508 13.5527 14.0582 14.0852 14.1466 14.1932 k =-0.0597 0.0946 0.9371 ( 3192 PWs) bands (ev): -17.0974 -17.0973 -4.0143 -4.0035 -2.2260 -2.2125 -2.1287 -2.0829 0.8891 0.9086 1.4757 1.4854 1.7647 1.7855 4.6884 4.7139 5.3221 5.4313 5.8981 6.0556 6.4593 6.5044 7.1969 7.2056 7.3594 7.4308 7.8788 7.9330 8.0232 8.1978 8.4326 8.7715 12.5181 12.5235 13.4805 13.4840 13.9924 14.0065 14.0904 14.1525 k =-0.0696 0.1104 0.9371 ( 3188 PWs) bands (ev): -17.0977 -17.0977 -4.0151 -4.0025 -2.2252 -2.2094 -2.1389 -2.0852 0.8412 0.8680 1.5189 1.5252 1.7715 1.7953 4.7315 4.7645 5.3145 5.4408 5.8803 6.0617 6.4392 6.4943 7.1757 7.1860 7.3637 7.4404 7.8457 7.9569 8.0642 8.1756 8.4874 8.8309 12.4901 12.4973 13.3920 13.3972 13.9190 13.9266 14.0350 14.1010 k =-0.0796 0.1262 0.9371 ( 3188 PWs) bands (ev): -17.0981 -17.0980 -4.0158 -4.0015 -2.2240 -2.2059 -2.1499 -2.0884 0.7923 0.8267 1.5637 1.5657 1.7797 1.8064 4.7785 4.8203 5.3075 5.4504 5.8625 6.0668 6.4169 6.4825 7.1543 7.1642 7.3695 7.4498 7.8129 7.9773 8.1111 8.1657 8.5446 8.8919 12.4592 12.4684 13.2851 13.2924 13.8465 13.8504 13.9746 14.0382 k =-0.0895 0.1419 0.9371 ( 3184 PWs) bands (ev): -17.0985 -17.0984 -4.0166 -4.0005 -2.2225 -2.2021 -2.1617 -2.0923 0.7428 0.7850 1.6068 1.6097 1.7895 1.8187 4.8283 4.8806 5.3011 5.4599 5.8451 6.0710 6.3928 6.4689 7.1335 7.1403 7.3771 7.4589 7.7815 7.9900 8.1628 8.1729 8.6042 8.9545 12.4260 12.4374 13.1618 13.1711 13.7781 13.7787 13.9076 13.9661 k =-0.0995 0.1577 0.9371 ( 3188 PWs) bands (ev): -17.0990 -17.0989 -4.0173 -3.9994 -2.2207 -2.1981 -2.1741 -2.0969 0.6931 0.7433 1.6483 1.6567 1.8007 1.8322 4.8796 4.9441 5.2954 5.4694 5.8282 6.0745 6.3672 6.4533 7.1141 7.1145 7.3868 7.4675 7.7522 7.9946 8.1980 8.2185 8.6664 9.0188 12.3909 12.4046 13.0251 13.0365 13.7105 13.7135 13.8347 13.8877 k =-0.0995 0.1577 0.9371 ( 3188 PWs) bands (ev): -17.0990 -17.0989 -4.0173 -3.9994 -2.2207 -2.1981 -2.1741 -2.0969 0.6931 0.7433 1.6483 1.6567 1.8007 1.8322 4.8796 4.9441 5.2954 5.4694 5.8282 6.0745 6.3672 6.4533 7.1141 7.1145 7.3868 7.4675 7.7522 7.9946 8.1980 8.2185 8.6664 9.0188 12.3909 12.4046 13.0251 13.0365 13.7105 13.7135 13.8347 13.8877 k =-0.1066 0.1690 0.9237 ( 3193 PWs) bands (ev): -17.0993 -17.0993 -4.0177 -3.9987 -2.2203 -2.1955 -2.1823 -2.1001 0.6571 0.7134 1.6631 1.6809 1.8235 1.8551 4.9169 4.9913 5.2926 5.4767 5.8167 6.0762 6.3467 6.4421 7.0843 7.1121 7.3943 7.4728 7.7335 7.9952 8.2249 8.2651 8.7126 9.0659 12.3653 12.3815 12.9142 12.9275 13.6572 13.6701 13.7805 13.8329 k =-0.1138 0.1804 0.9103 ( 3191 PWs) bands (ev): -17.0997 -17.0997 -4.0182 -3.9980 -2.2231 -2.1935 -2.1878 -2.1024 0.6211 0.6837 1.6556 1.6828 1.8714 1.9009 4.9541 5.0391 5.2917 5.4850 5.8061 6.0768 6.3243 6.4314 7.0514 7.1133 7.4011 7.4774 7.7177 7.9950 8.2588 8.3203 8.7600 9.1136 12.3404 12.3601 12.7886 12.8038 13.6036 13.6226 13.7274 13.7816 k =-0.1209 0.1917 0.8969 ( 3192 PWs) bands (ev): -17.1002 -17.1001 -4.0186 -3.9972 -2.2302 -2.1912 -2.1906 -2.1033 0.5854 0.6547 1.6378 1.6715 1.9322 1.9595 4.9907 5.0868 5.2931 5.4942 5.7967 6.0762 6.3008 6.4209 7.0160 7.1183 7.4066 7.4819 7.7052 7.9953 8.2993 8.3827 8.8083 9.1616 12.3158 12.3399 12.6518 12.6691 13.5509 13.5714 13.6767 13.7317 k =-0.1281 0.2031 0.8835 ( 3194 PWs) bands (ev): -17.1007 -17.1006 -4.0189 -3.9966 -2.2406 -2.1940 -2.1866 -2.1025 0.5503 0.6264 1.6157 1.6545 1.9986 2.0244 5.0265 5.1331 5.2975 5.5041 5.7888 6.0743 6.2771 6.4106 6.9788 7.1269 7.4099 7.4870 7.6961 7.9965 8.3460 8.4514 8.8572 9.2094 12.2893 12.3194 12.5081 12.5286 13.4985 13.5178 13.6288 13.6828 k =-0.1353 0.2144 0.8701 ( 3192 PWs) bands (ev): -17.1012 -17.1011 -4.0192 -3.9960 -2.2528 -2.1982 -2.1810 -2.0999 0.5162 0.5990 1.5918 1.6350 2.0676 2.0922 5.0611 5.1761 5.3061 5.5146 5.7827 6.0710 6.2535 6.4009 6.9402 7.1386 7.4105 7.4936 7.6907 7.9989 8.3986 8.5258 8.9064 9.2570 12.2491 12.2857 12.3727 12.3968 13.4461 13.4629 13.5838 13.6350 k =-0.1424 0.2257 0.8567 ( 3190 PWs) bands (ev): -17.1018 -17.1017 -4.0195 -3.9955 -2.2659 -2.2038 -2.1743 -2.0957 0.4832 0.5726 1.5672 1.6143 2.1376 2.1616 5.0942 5.2129 5.3213 5.5254 5.7788 6.0665 6.2304 6.3923 6.9007 7.1525 7.4085 7.5022 7.6892 8.0025 8.4568 8.6053 8.9558 9.3037 12.1528 12.1745 12.3076 12.3228 13.3934 13.4079 13.5413 13.5890 k =-0.1496 0.2371 0.8433 ( 3188 PWs) bands (ev): -17.1023 -17.1022 -4.0198 -3.9951 -2.2796 -2.2107 -2.1667 -2.0901 0.4514 0.5472 1.5423 1.5931 2.2079 2.2314 5.1256 5.2406 5.3450 5.5365 5.7775 6.0608 6.2082 6.3851 6.8608 7.1679 7.4046 7.5125 7.6918 8.0074 8.5203 8.6893 9.0051 9.3494 12.0048 12.0213 12.2806 12.3025 13.3405 13.3537 13.5011 13.5452 k =-0.1567 0.2484 0.8299 ( 3188 PWs) bands (ev): -17.1029 -17.1028 -4.0201 -3.9948 -2.2935 -2.2187 -2.1585 -2.0834 0.4210 0.5230 1.5176 1.5719 2.2780 2.3012 5.1553 5.2595 5.3759 5.5477 5.7792 6.0544 6.1871 6.3798 6.8209 7.1832 7.4004 7.5241 7.6986 8.0135 8.5889 8.7773 9.0539 9.3934 11.8436 11.8607 12.2654 12.2925 13.2880 13.3010 13.4631 13.5039 k =-0.1639 0.2597 0.8165 ( 3180 PWs) bands (ev): -17.1035 -17.1034 -4.0204 -3.9946 -2.3075 -2.2274 -2.1497 -2.0759 0.3919 0.4999 1.4932 1.5508 2.3472 2.3702 5.1830 5.2729 5.4093 5.5594 5.7842 6.0479 6.1674 6.3764 6.7815 7.1968 7.3974 7.5367 7.7097 8.0205 8.6623 8.8687 9.1022 9.4352 11.6792 11.6980 12.2557 12.2863 13.2367 13.2500 13.4270 13.4654 k =-0.1710 0.2711 0.8031 ( 3176 PWs) bands (ev): -17.1041 -17.1040 -4.0206 -3.9945 -2.3215 -2.2366 -2.1404 -2.0677 0.3644 0.4779 1.4694 1.5300 2.4151 2.4382 5.2087 5.2836 5.4410 5.5719 5.7933 6.0417 6.1495 6.3749 6.7430 7.2070 7.3978 7.5498 7.7252 8.0285 8.7401 8.9626 9.1500 9.4741 11.5147 11.5357 12.2497 12.2829 13.1873 13.2014 13.3926 13.4296 k =-0.1782 0.2824 0.7897 ( 3180 PWs) bands (ev): -17.1047 -17.1046 -4.0209 -3.9946 -2.3353 -2.2461 -2.1307 -2.0592 0.3383 0.4571 1.4464 1.5096 2.4815 2.5046 5.2322 5.2931 5.4677 5.5859 5.8068 6.0365 6.1336 6.3751 6.7058 7.2118 7.4032 7.5635 7.7450 8.0372 8.8217 9.0573 9.1980 9.5095 11.3519 11.3757 12.2466 12.2814 13.1397 13.1563 13.3598 13.3967 k =-0.1853 0.2938 0.7763 ( 3176 PWs) bands (ev): -17.1054 -17.1053 -4.0212 -3.9947 -2.3489 -2.2557 -2.1207 -2.0504 0.3138 0.4375 1.4241 1.4899 2.5458 2.5690 5.2530 5.3022 5.4876 5.6018 5.8253 6.0329 6.1200 6.3769 6.6702 7.2105 7.4147 7.5779 7.7685 8.0465 8.9066 9.1487 9.2494 9.5403 11.1926 11.2199 12.2457 12.2812 13.0937 13.1157 13.3282 13.3666 k =-0.1925 0.3051 0.7629 ( 3174 PWs) bands (ev): -17.1060 -17.1059 -4.0214 -3.9950 -2.3621 -2.2653 -2.1104 -2.0416 0.2909 0.4191 1.4028 1.4708 2.6078 2.6310 5.2706 5.3118 5.5001 5.6192 5.8490 6.0310 6.1090 6.3797 6.6367 7.2035 7.4318 7.5930 7.7953 8.0564 8.9936 9.2259 9.3137 9.5656 11.0385 11.0703 12.2460 12.2814 13.0487 13.0809 13.2977 13.3394 k =-0.1996 0.3164 0.7495 ( 3182 PWs) bands (ev): -17.1066 -17.1064 -4.0217 -3.9954 -2.3748 -2.2748 -2.1000 -2.0328 0.2695 0.4018 1.3824 1.4525 2.6671 2.6903 5.2841 5.3226 5.5061 5.6373 5.8775 6.0310 6.1011 6.3830 6.6060 7.1919 7.4537 7.6093 7.8247 8.0666 9.0803 9.2813 9.3972 9.5851 10.8917 10.9293 12.2461 12.2806 13.0047 13.0528 13.2680 13.3151 k =-0.2068 0.3278 0.7361 ( 3173 PWs) bands (ev): -17.1071 -17.1070 -4.0220 -3.9958 -2.3871 -2.2841 -2.0896 -2.0241 0.2497 0.3858 1.3632 1.4351 2.7235 2.7466 5.2934 5.3348 5.5072 5.6552 5.9101 6.0325 6.0970 6.3859 6.5787 7.1767 7.4793 7.6271 7.8561 8.0770 9.1618 9.3267 9.4842 9.6025 10.7552 10.7995 12.2436 12.2774 12.9619 13.0323 13.2388 13.2937 k =-0.2139 0.3391 0.7226 ( 3174 PWs) bands (ev): -17.1077 -17.1076 -4.0223 -3.9964 -2.3987 -2.2930 -2.0792 -2.0157 0.2314 0.3710 1.3451 1.4186 2.7765 2.7994 5.2995 5.3472 5.5048 5.6724 5.9451 6.0348 6.0980 6.3873 6.5561 7.1589 7.5079 7.6467 7.8887 8.0875 9.2266 9.3769 9.5391 9.6430 10.6327 10.6842 12.2353 12.2694 12.9212 13.0203 13.2098 13.2755 k =-0.2211 0.3504 0.7092 ( 3170 PWs) bands (ev): -17.1082 -17.1081 -4.0226 -3.9970 -2.4097 -2.3015 -2.0690 -2.0077 0.2147 0.3573 1.3283 1.4031 2.8261 2.8486 5.3034 5.3586 5.5003 5.6888 5.9804 6.0372 6.1057 6.3857 6.5394 7.1390 7.5390 7.6685 7.9217 8.0979 9.2622 9.4392 9.5424 9.7235 10.5293 10.5866 12.2175 12.2537 12.8851 13.0180 13.1802 13.2607 k =-0.2282 0.3618 0.6958 ( 3180 PWs) bands (ev): -17.1087 -17.1086 -4.0228 -3.9976 -2.4199 -2.3096 -2.0592 -2.0001 0.1995 0.3448 1.3127 1.3886 2.8720 2.8939 5.3060 5.3680 5.4948 5.7043 6.0129 6.0394 6.1220 6.3801 6.5297 7.1175 7.5723 7.6928 7.9544 8.1081 9.2688 9.4713 9.5596 9.8111 10.4520 10.5090 12.1861 12.2269 12.8581 13.0260 13.1502 13.2496 k =-0.2354 0.3731 0.6824 ( 3178 PWs) bands (ev): -17.1092 -17.1090 -4.0231 -3.9982 -2.4293 -2.3170 -2.0497 -1.9931 0.1859 0.3335 1.2985 1.3753 2.9139 2.9350 5.3078 5.3747 5.4896 5.7188 6.0373 6.0438 6.1483 6.3704 6.5269 7.0947 7.6076 7.7197 7.9863 8.1178 9.2524 9.4310 9.6326 9.8911 10.4092 10.4528 12.1378 12.1870 12.8451 13.0446 13.1210 13.2410 k =-0.2425 0.3845 0.6690 ( 3176 PWs) bands (ev): -17.1096 -17.1095 -4.0233 -3.9989 -2.4379 -2.3238 -2.0408 -1.9867 0.1738 0.3234 1.2857 1.3633 2.9518 2.9719 5.3090 5.3782 5.4854 5.7324 6.0421 6.0614 6.1834 6.3580 6.5297 7.0708 7.6449 7.7491 8.0166 8.1269 9.2168 9.3652 9.7097 9.9587 10.4045 10.4204 12.0713 12.1344 12.8486 13.0724 13.0960 13.2233 k =-0.2497 0.3958 0.6556 ( 3177 PWs) bands (ev): -17.1100 -17.1099 -4.0235 -3.9995 -2.4456 -2.3300 -2.0325 -1.9810 0.1631 0.3145 1.2742 1.3525 2.9856 3.0045 5.3102 5.3784 5.4830 5.7448 6.0445 6.0767 6.2238 6.3445 6.5362 7.0460 7.6839 7.7809 8.0447 8.1351 9.1657 9.2873 9.7734 10.0178 10.3973 10.4491 11.9891 12.0707 12.8679 13.0734 13.1099 13.2112 k =-0.2568 0.4071 0.6422 ( 3171 PWs) bands (ev): -17.1103 -17.1102 -4.0237 -4.0001 -2.4523 -2.3354 -2.0250 -1.9759 0.1539 0.3068 1.2643 1.3430 3.0151 3.0326 5.3113 5.3758 5.4821 5.7560 6.0471 6.0885 6.2656 6.3321 6.5447 7.0209 7.7243 7.8144 8.0703 8.1423 9.1039 9.2037 9.8173 10.0753 10.4005 10.5147 11.8962 11.9978 12.9000 13.0593 13.1424 13.2157 k =-0.2640 0.4185 0.6288 ( 3171 PWs) bands (ev): -17.1106 -17.1105 -4.0239 -4.0007 -2.4581 -2.3401 -2.0184 -1.9717 0.1462 0.3003 1.2558 1.3349 3.0402 3.0563 5.3127 5.3713 5.4824 5.7658 6.0500 6.0975 6.3003 6.3278 6.5541 6.9958 7.7653 7.8485 8.0927 8.1482 9.0375 9.1196 9.8438 10.1291 10.4251 10.5947 11.7987 11.9181 12.9399 13.0512 13.1579 13.2458 k =-0.2711 0.4298 0.6154 ( 3175 PWs) bands (ev): -17.1109 -17.1107 -4.0240 -4.0011 -2.4629 -2.3440 -2.0128 -1.9682 0.1399 0.2949 1.2488 1.3282 3.0610 3.0755 5.3143 5.3657 5.4834 5.7742 6.0530 6.1038 6.3026 6.3551 6.5631 6.9718 7.8058 7.8818 8.1117 8.1524 8.9727 9.0395 9.8596 10.1706 10.4728 10.6776 11.7032 11.8346 12.9803 13.0504 13.1641 13.2772 k =-0.2783 0.4411 0.6020 ( 3175 PWs) bands (ev): -17.1111 -17.1109 -4.0241 -4.0015 -2.4666 -2.3470 -2.0083 -1.9655 0.1350 0.2907 1.2434 1.3229 3.0773 3.0902 5.3162 5.3599 5.4845 5.7809 6.0560 6.1079 6.2962 6.3887 6.5711 6.9500 7.8437 7.9119 8.1269 8.1550 8.9158 8.9679 9.8693 10.1971 10.5379 10.7537 11.6177 11.7511 13.0082 13.0617 13.1738 13.2843 k =-0.2854 0.4525 0.5886 ( 3175 PWs) bands (ev): -17.1112 -17.1110 -4.0242 -4.0018 -2.4693 -2.3492 -2.0050 -1.9636 0.1315 0.2878 1.2395 1.3192 3.0890 3.1007 5.3182 5.3547 5.4854 5.7859 6.0586 6.1101 6.2911 6.4160 6.5773 6.9323 7.8758 7.9361 8.1382 8.1558 8.8727 8.9091 9.8753 10.2120 10.6073 10.8132 11.5521 11.6734 13.0183 13.0804 13.1932 13.2783 k =-0.2926 0.4638 0.5752 ( 3179 PWs) bands (ev): -17.1113 -17.1111 -4.0242 -4.0020 -2.4709 -2.3505 -2.0030 -1.9625 0.1295 0.2860 1.2371 1.3169 3.0962 3.1069 5.3199 5.3510 5.4860 5.7889 6.0603 6.1110 6.2880 6.4339 6.5813 6.9205 7.8981 7.9518 8.1456 8.1551 8.8486 8.8675 9.8787 10.2195 10.6639 10.8477 11.5161 11.6117 13.0212 13.0921 13.2192 13.2670 k =-0.2997 0.4751 0.5618 ( 3187 PWs) bands (ev): -17.1113 -17.1112 -4.0242 -4.0020 -2.4714 -2.3509 -2.0023 -1.9621 0.1288 0.2854 1.2363 1.3161 3.0985 3.1090 5.3205 5.3496 5.4862 5.7899 6.0610 6.1112 6.2870 6.4400 6.5827 6.9164 7.9061 7.9573 8.1486 8.1541 8.8464 8.8469 9.8798 10.2218 10.6868 10.8576 11.5077 11.5854 13.0219 13.0955 13.2371 13.2558 k =-0.2997 0.4751 0.5618 ( 3187 PWs) bands (ev): -17.1113 -17.1112 -4.0242 -4.0020 -2.4714 -2.3509 -2.0023 -1.9621 0.1288 0.2854 1.2363 1.3161 3.0985 3.1090 5.3205 5.3496 5.4862 5.7899 6.0610 6.1112 6.2870 6.4400 6.5827 6.9164 7.9061 7.9573 8.1486 8.1541 8.8464 8.8469 9.8798 10.2218 10.6868 10.8576 11.5077 11.5854 13.0219 13.0955 13.2371 13.2558 k =-0.2926 0.4638 0.5484 ( 3183 PWs) bands (ev): -17.1110 -17.1109 -4.0230 -4.0030 -2.4635 -2.3523 -1.9962 -1.9598 0.1517 0.3096 1.1638 1.2495 3.1415 3.1553 5.3278 5.3435 5.5155 5.7705 6.0533 6.1221 6.3046 6.4464 6.5584 6.9184 7.9473 7.9568 8.0611 8.0837 8.8816 8.8861 9.7884 10.1273 10.5909 10.7666 11.5131 11.5907 13.0700 13.1547 13.2963 13.3151 k =-0.2855 0.4525 0.5350 ( 3183 PWs) bands (ev): -17.1107 -17.1106 -4.0216 -4.0039 -2.4554 -2.3543 -1.9894 -1.9570 0.1737 0.3329 1.0940 1.1859 3.1819 3.1996 5.3344 5.3364 5.5477 5.7512 6.0441 6.1336 6.3221 6.4547 6.5362 6.9222 7.9046 7.9803 7.9914 8.0732 8.9147 8.9261 9.7000 10.0342 10.4963 10.6760 11.5221 11.5987 13.1139 13.2079 13.3506 13.3691 k =-0.2783 0.4412 0.5217 ( 3187 PWs) bands (ev): -17.1105 -17.1104 -4.0200 -4.0047 -2.4471 -2.3565 -1.9821 -1.9538 0.1938 0.3536 1.0286 1.1266 3.2196 3.2413 5.3282 5.3399 5.5831 5.7319 6.0334 6.1462 6.3394 6.4645 6.5159 6.9278 7.8269 7.9084 8.0367 8.0970 8.9451 8.9661 9.6157 9.9429 10.4032 10.5864 11.5345 11.6094 13.1537 13.2554 13.3980 13.4163 k =-0.2712 0.4299 0.5083 ( 3183 PWs) bands (ev): -17.1104 -17.1103 -4.0180 -4.0053 -2.4387 -2.3589 -1.9746 -1.9505 0.2105 0.3696 0.9704 1.0734 3.2540 3.2802 5.3188 5.3440 5.6219 5.7125 6.0214 6.1602 6.3560 6.4755 6.4978 6.9350 7.7481 7.8445 8.0846 8.1308 8.9712 9.0054 9.5370 9.8538 10.3119 10.4978 11.5503 11.6231 13.1899 13.2979 13.4376 13.4562 k =-0.2641 0.4186 0.4949 ( 3187 PWs) bands (ev): -17.1103 -17.1102 -4.0158 -4.0057 -2.4300 -2.3613 -1.9670 -1.9471 0.2219 0.3774 0.9229 1.0284 3.2850 3.3160 5.3080 5.3465 5.6644 5.6929 6.0078 6.1760 6.3715 6.4821 6.4873 6.9437 7.6739 7.7893 8.1347 8.1692 8.9903 9.0432 9.4665 9.7676 10.2226 10.4106 11.5693 11.6398 13.2227 13.3354 13.4700 13.4899 k =-0.2569 0.4073 0.4815 ( 3187 PWs) bands (ev): -17.1103 -17.1102 -4.0133 -4.0059 -2.4210 -2.3636 -1.9596 -1.9436 0.2258 0.3732 0.8903 0.9938 3.3123 3.3482 5.2960 5.3471 5.6734 5.7106 5.9927 6.1938 6.3857 6.4690 6.4997 6.9540 7.6062 7.7432 8.1867 8.2108 8.9986 9.0786 9.4078 9.6851 10.1356 10.3248 11.5916 11.6595 13.2524 13.3679 13.4967 13.5185 k =-0.2498 0.3960 0.4682 ( 3195 PWs) bands (ev): -17.1103 -17.1102 -4.0105 -4.0057 -2.4118 -2.3656 -1.9523 -1.9402 0.2202 0.3538 0.8758 0.9720 3.3358 3.3767 5.2828 5.3453 5.6538 5.7603 5.9760 6.2137 6.3977 6.4593 6.5126 6.9657 7.5456 7.7063 8.2407 8.2547 8.9912 9.1098 9.3654 9.6079 10.0511 10.2408 11.6173 11.6824 13.2792 13.3949 13.5193 13.5424 k =-0.2427 0.3846 0.4548 ( 3193 PWs) bands (ev): -17.1104 -17.1104 -4.0073 -4.0052 -2.4024 -2.3674 -1.9454 -1.9369 0.2039 0.3189 0.8800 0.9644 3.3553 3.4013 5.2684 5.3409 5.6344 5.8127 5.9581 6.2354 6.4068 6.4543 6.5257 6.9787 7.4928 7.6787 8.2965 8.3006 8.9655 9.1337 9.3419 9.5385 9.9695 10.1586 11.6462 11.7085 13.3031 13.4152 13.5395 13.5617 k =-0.2355 0.3733 0.4414 ( 3189 PWs) bands (ev): -17.1106 -17.1105 -4.0044 -4.0038 -2.3926 -2.3687 -1.9389 -1.9338 0.1767 0.2712 0.9004 0.9711 3.3710 3.4219 5.2532 5.3336 5.6154 5.8651 5.9413 6.2583 6.4125 6.4551 6.5392 6.9929 7.4479 7.6604 8.3479 8.3540 8.9236 9.1456 9.3346 9.4814 9.8913 10.0784 11.6784 11.7377 13.3236 13.4272 13.5590 13.5764 k =-0.2284 0.3620 0.4280 ( 3193 PWs) bands (ev): -17.1108 -17.1108 -4.0032 -4.0000 -2.3825 -2.3695 -1.9329 -1.9310 0.1395 0.2141 0.9335 0.9912 3.3827 3.4384 5.2372 5.3234 5.5969 5.8936 5.9489 6.2809 6.4173 6.4607 6.5529 7.0083 7.4111 7.6512 8.3961 8.4129 8.8712 9.1390 9.3377 9.4429 9.8172 10.0004 11.7137 11.7701 13.3399 13.4292 13.5792 13.5869 k =-0.2212 0.3507 0.4147 ( 3185 PWs) bands (ev): -17.1111 -17.1111 -4.0016 -3.9958 -2.3720 -2.3697 -1.9286 -1.9274 0.0942 0.1509 0.9762 1.0230 3.3906 3.4508 5.2206 5.3102 5.5790 5.8778 6.0007 6.3010 6.4254 6.4689 6.5672 7.0245 7.3825 7.6510 8.4442 8.4729 8.8138 9.1105 9.3454 9.4260 9.7479 9.9249 11.7521 11.8055 13.3501 13.4198 13.5944 13.6011 k =-0.2141 0.3394 0.4013 ( 3197 PWs) bands (ev): -17.1115 -17.1114 -3.9996 -3.9913 -2.3694 -2.3611 -1.9265 -1.9224 0.0427 0.0839 1.0262 1.0646 3.3950 3.4591 5.2036 5.2943 5.5618 5.8526 6.0612 6.3165 6.4399 6.4785 6.5819 7.0415 7.3621 7.6594 8.4906 8.5338 8.7559 9.0643 9.3533 9.4260 9.6849 9.8522 11.7932 11.8437 13.3520 13.3991 13.6011 13.6246 k =-0.2070 0.3281 0.3879 ( 3195 PWs) bands (ev): -17.1119 -17.1118 -3.9973 -3.9865 -2.3683 -2.3497 -1.9249 -1.9180 -0.0133 0.0147 1.0819 1.1142 3.3960 3.4635 5.1865 5.2760 5.5453 5.8245 6.1229 6.3269 6.4603 6.4901 6.5974 7.0590 7.3499 7.6762 8.5314 8.5949 8.7027 9.0084 9.3583 9.4351 9.6297 9.7825 11.8366 11.8842 13.3432 13.3677 13.6055 13.6439 k =-0.1998 0.3168 0.3745 ( 3195 PWs) bands (ev): -17.1123 -17.1123 -3.9945 -3.9815 -2.3665 -2.3379 -1.9236 -1.9141 -0.0725 -0.0557 1.1423 1.1705 3.3938 3.4641 5.1694 5.2558 5.5293 5.7950 6.1836 6.3338 6.4798 6.5085 6.6139 7.0764 7.3461 7.7010 8.5536 8.6549 8.6675 8.9490 9.3579 9.4471 9.5846 9.7165 11.8816 11.9264 13.3226 13.3272 13.5253 13.5447 k =-0.1927 0.3055 0.3612 ( 3189 PWs) bands (ev): -17.1128 -17.1128 -3.9914 -3.9762 -2.3639 -2.3255 -1.9228 -1.9107 -0.1337 -0.1266 1.2066 1.2322 3.3888 3.4612 5.1524 5.2342 5.5138 5.7645 6.2416 6.3390 6.4923 6.5371 6.6314 7.0936 7.3508 7.7333 8.5358 8.6712 8.7106 8.8919 9.3512 9.4586 9.5509 9.6549 11.9271 11.9691 13.2791 13.2904 13.3897 13.4101 k =-0.1856 0.2941 0.3478 ( 3191 PWs) bands (ev): -17.1134 -17.1133 -3.9880 -3.9706 -2.3605 -2.3126 -1.9225 -1.9078 -0.1974 -0.1961 1.2742 1.2984 3.3811 3.4550 5.1358 5.2117 5.4988 5.7338 6.2954 6.3441 6.5008 6.5708 6.6500 7.1099 7.3639 7.7726 8.4953 8.6954 8.7476 8.8521 9.3401 9.4674 9.5282 9.5988 11.9715 12.0109 13.2248 13.2359 13.2722 13.2821 k =-0.1784 0.2828 0.3344 ( 3197 PWs) bands (ev): -17.1140 -17.1139 -3.9842 -3.9649 -2.3562 -2.2990 -1.9225 -1.9054 -0.2678 -0.2592 1.3447 1.3684 3.3712 3.4459 5.1197 5.1888 5.4841 5.7032 6.3437 6.3497 6.5076 6.6059 6.6695 7.1252 7.3849 7.8181 8.4526 8.7182 8.7302 8.8654 9.3291 9.4722 9.5141 9.5500 12.0122 12.0492 13.1261 13.1516 13.1798 13.2149 k =-0.1713 0.2715 0.3210 ( 3193 PWs) bands (ev): -17.1146 -17.1146 -3.9801 -3.9590 -2.3510 -2.2849 -1.9230 -1.9033 -0.3376 -0.3224 1.4175 1.4416 3.3592 3.4340 5.1043 5.1662 5.4697 5.6731 6.3561 6.3857 6.5134 6.6408 6.6895 7.1394 7.4125 7.8683 8.4146 8.6835 8.7319 8.9053 9.3225 9.4720 9.5060 9.5112 12.0458 12.0805 13.0195 13.0498 13.1197 13.1668 k =-0.1641 0.2602 0.3076 ( 3201 PWs) bands (ev): -17.1152 -17.1152 -3.9758 -3.9531 -2.3449 -2.2701 -1.9239 -1.9016 -0.4065 -0.3855 1.4924 1.5173 3.3456 3.4199 5.0897 5.1441 5.4557 5.6439 6.3637 6.4211 6.5182 6.6746 6.7093 7.1527 7.4447 7.9210 8.3847 8.6359 8.7339 8.9416 9.3212 9.4663 9.4859 9.5042 12.0673 12.1003 12.9308 12.9592 13.0685 13.1206 k =-0.1570 0.2489 0.2943 ( 3207 PWs) bands (ev): -17.1159 -17.1159 -3.9712 -3.9471 -2.3378 -2.2547 -1.9252 -1.9002 -0.4745 -0.4482 1.5690 1.5952 3.3305 3.4037 5.0762 5.1230 5.4420 5.6160 6.3723 6.4501 6.5222 6.7068 6.7278 7.1653 7.4784 7.9725 8.3661 8.5957 8.7241 8.9652 9.3208 9.4534 9.4796 9.5119 12.0717 12.1038 12.8637 12.8838 13.0287 13.0800 k =-0.1499 0.2376 0.2809 ( 3205 PWs) bands (ev): -17.1166 -17.1166 -3.9664 -3.9410 -2.3297 -2.2386 -1.9267 -1.8991 -0.5412 -0.5102 1.6469 1.6746 3.3143 3.3859 5.0637 5.1032 5.4287 5.5895 6.3819 6.4735 6.5255 6.7369 6.7441 7.1774 7.5097 8.0169 8.3620 8.5696 8.7044 8.9721 9.3147 9.4334 9.4945 9.5336 12.0562 12.0884 12.8166 12.8197 13.0083 13.0509 k =-0.1427 0.2263 0.2675 ( 3199 PWs) bands (ev): -17.1174 -17.1174 -3.9613 -3.9350 -2.3206 -2.2217 -1.9286 -1.8981 -0.6068 -0.5713 1.7258 1.7552 3.2973 3.3667 5.0525 5.0851 5.4158 5.5648 6.3923 6.4921 6.5281 6.7574 6.7651 7.1891 7.5346 8.0461 8.3754 8.5655 8.6777 8.9630 9.2984 9.4068 9.5290 9.5710 12.0222 12.0553 12.7601 12.7810 13.0137 13.0415 k =-0.1356 0.2149 0.2541 ( 3195 PWs) bands (ev): -17.1181 -17.1181 -3.9562 -3.9291 -2.3106 -2.2042 -1.9307 -1.8971 -0.6710 -0.6316 1.8052 1.8365 3.2797 3.3466 5.0426 5.0688 5.4033 5.5418 6.4033 6.5066 6.5302 6.7672 6.7911 7.2005 7.5501 8.0534 8.4079 8.5897 8.6466 8.9415 9.2721 9.3733 9.5792 9.6215 11.9747 12.0092 12.7008 12.7459 13.0448 13.0582 k =-0.1285 0.2036 0.2408 ( 3193 PWs) bands (ev): -17.1188 -17.1188 -3.9509 -3.9233 -2.2995 -2.1861 -1.9330 -1.8963 -0.7338 -0.6908 1.8847 1.9180 3.2619 3.3258 5.0343 5.0547 5.3914 5.5208 6.4146 6.5176 6.5319 6.7732 6.8152 7.2114 7.5552 8.0380 8.4586 8.6138 8.6422 8.9122 9.2381 9.3333 9.6405 9.6816 11.9202 11.9558 12.6407 12.7059 13.0972 13.1003 k =-0.1213 0.1923 0.2274 ( 3197 PWs) bands (ev): -17.1196 -17.1196 -3.9456 -3.9177 -2.2874 -2.1673 -1.9354 -1.8953 -0.7951 -0.7488 1.9639 1.9992 3.2441 3.3048 5.0276 5.0429 5.3800 5.5019 6.4257 6.5258 6.5334 6.7753 6.8375 7.2219 7.5505 8.0051 8.5190 8.5868 8.7164 8.8793 9.1988 9.2871 9.7094 9.7484 11.8635 11.8998 12.5801 12.6609 13.1624 13.1655 k =-0.1142 0.1810 0.2140 ( 3197 PWs) bands (ev): -17.1203 -17.1203 -3.9403 -3.9123 -2.2744 -2.1479 -1.9378 -1.8942 -0.8549 -0.8056 2.0424 2.0795 3.2265 3.2837 5.0226 5.0335 5.3692 5.4850 6.4363 6.5316 6.5352 6.7735 6.8583 7.2317 7.5380 7.9608 8.5281 8.6231 8.7963 8.8543 9.1577 9.2356 9.7833 9.8198 11.8079 11.8445 12.5191 12.6124 13.2388 13.2454 k =-0.1071 0.1697 0.2006 ( 3189 PWs) bands (ev): -17.1211 -17.1210 -3.9349 -3.9072 -2.2606 -2.1281 -1.9401 -1.8929 -0.9130 -0.8612 2.1196 2.1584 3.2096 3.2630 5.0194 5.0269 5.3590 5.4702 6.4458 6.5353 6.5376 6.7677 6.8777 7.2405 7.5201 7.9093 8.4974 8.7047 8.7940 8.9212 9.1203 9.1802 9.8605 9.8943 11.7555 11.7921 12.4580 12.5614 13.3252 13.3338 k =-0.0999 0.1584 0.1873 ( 3189 PWs) bands (ev): -17.1218 -17.1218 -3.9296 -3.9023 -2.2458 -2.1079 -1.9422 -1.8912 -0.9695 -0.9153 2.1949 2.2352 3.1934 3.2429 5.0181 5.0230 5.3496 5.4575 6.4535 6.5372 6.5411 6.7580 6.8960 7.2481 7.4988 7.8534 8.4640 8.7585 8.7810 9.0257 9.0997 9.1248 9.9398 9.9708 11.7072 11.7435 12.3965 12.5082 13.4189 13.4284 k =-0.0928 0.1471 0.1739 ( 3193 PWs) bands (ev): -17.1225 -17.1224 -3.9244 -3.8978 -2.2304 -2.0878 -1.9438 -1.8891 -1.0242 -0.9681 2.2678 2.3093 3.1783 3.2237 5.0185 5.0220 5.3410 5.4468 6.4590 6.5377 6.5460 6.7447 6.9135 7.2540 7.4759 7.7950 8.4313 8.7211 8.8229 9.0499 9.1209 9.1555 10.0202 10.0484 11.6632 11.6991 12.3344 12.4528 13.5175 13.5274 k =-0.0856 0.1358 0.1605 ( 3201 PWs) bands (ev): -17.1231 -17.1231 -3.9193 -3.8937 -2.2143 -2.0682 -1.9444 -1.8865 -1.0770 -1.0194 2.3377 2.3800 3.1645 3.2058 5.0208 5.0237 5.3332 5.4382 6.4621 6.5369 6.5523 6.7279 6.9304 7.2580 7.4528 7.7353 8.3999 8.6837 8.8175 8.9913 9.1960 9.2728 10.1009 10.1264 11.6235 11.6590 12.2713 12.3947 13.6195 13.6294 k =-0.0785 0.1244 0.1471 ( 3201 PWs) bands (ev): -17.1238 -17.1237 -3.9144 -3.8899 -2.1978 -2.0498 -1.9433 -1.8832 -1.1278 -1.0692 2.4040 2.4466 3.1523 3.1895 5.0248 5.0282 5.3265 5.4314 6.4631 6.5351 6.5595 6.7079 6.9469 7.2595 7.4304 7.6752 8.3704 8.6468 8.7855 8.9301 9.3039 9.3962 10.1814 10.2040 11.5877 11.6229 12.2068 12.3334 13.7234 13.7330 k =-0.0714 0.1131 0.1338 ( 3205 PWs) bands (ev): -17.1244 -17.1243 -3.9096 -3.8866 -2.1809 -2.0339 -1.9395 -1.8792 -1.1764 -1.1173 2.4661 2.5084 3.1420 3.1750 5.0304 5.0352 5.3210 5.4263 6.4624 6.5325 6.5669 6.6853 6.9633 7.2584 7.4095 7.6158 8.3431 8.6103 8.7448 8.8702 9.4266 9.5218 10.2610 10.2806 11.5552 11.5903 12.1406 12.2684 13.8278 13.8369 k =-0.0642 0.1018 0.1204 ( 3209 PWs) bands (ev): -17.1249 -17.1249 -3.9051 -3.8837 -2.1640 -2.0219 -1.9316 -1.8742 -1.2226 -1.1637 2.5232 2.5647 3.1336 3.1626 5.0374 5.0444 5.3170 5.4228 6.4606 6.5292 6.5737 6.6605 6.9797 7.2543 7.3903 7.5581 8.3183 8.5742 8.7034 8.8133 9.5558 9.6478 10.3392 10.3557 11.5254 11.5605 12.0725 12.1993 13.9313 13.9397 k =-0.0571 0.0905 0.1070 ( 3201 PWs) bands (ev): -17.1254 -17.1254 -3.9008 -3.8812 -2.1471 -2.0147 -1.9191 -1.8683 -1.2663 -1.2082 2.5749 2.6147 3.1275 3.1526 5.0455 5.0554 5.3147 5.4205 6.4581 6.5254 6.5790 6.6346 6.9964 7.2476 7.3726 7.5033 8.2966 8.5383 8.6646 8.7606 9.6874 9.7728 10.4156 10.4287 11.4975 11.5327 12.0028 12.1262 14.0322 14.0398 k =-0.0500 0.0792 0.0936 ( 3197 PWs) bands (ev): -17.1259 -17.1258 -3.8967 -3.8792 -2.1307 -2.0117 -1.9028 -1.8613 -1.3069 -1.2506 2.6206 2.6579 3.1236 3.1450 5.0543 5.0672 5.3145 5.4190 6.4552 6.5211 6.5823 6.6087 7.0135 7.2385 7.3562 7.4523 8.2784 8.5026 8.6302 8.7131 9.8185 9.8948 10.4899 10.4993 11.4705 11.5055 11.9323 12.0496 14.1288 14.1353 k =-0.0428 0.0679 0.0803 ( 3197 PWs) bands (ev): -17.1263 -17.1262 -3.8930 -3.8776 -2.1149 -2.0118 -1.8844 -1.8532 -1.3441 -1.2905 2.6602 2.6940 3.1219 3.1399 5.0635 5.0791 5.3169 5.4178 6.4523 6.5157 6.5831 6.5845 7.0310 7.2278 7.3406 7.4065 8.2645 8.4670 8.6011 8.6714 9.9460 10.0117 10.5621 10.5676 11.4429 11.4772 11.8626 11.9710 14.2189 14.2241 k =-0.0357 0.0566 0.0669 ( 3197 PWs) bands (ev): -17.1266 -17.1266 -3.8895 -3.8765 -2.1000 -2.0139 -1.8654 -1.8443 -1.3771 -1.3278 2.6933 2.7229 3.1222 3.1369 5.0728 5.0900 5.3223 5.4162 6.4497 6.5083 6.5643 6.5814 7.0492 7.2159 7.3254 7.3668 8.2553 8.4319 8.5777 8.6359 10.0667 10.1206 10.6326 10.6340 11.4130 11.4454 11.7967 11.8928 14.3003 14.3034 k =-0.0285 0.0453 0.0535 ( 3197 PWs) bands (ev): -17.1269 -17.1269 -3.8864 -3.8759 -2.0861 -2.0175 -1.8473 -1.8349 -1.4052 -1.3617 2.7202 2.7447 3.1240 3.1357 5.0818 5.0989 5.3306 5.4134 6.4477 6.4977 6.5507 6.5771 7.0678 7.2031 7.3109 7.3340 8.2512 8.3979 8.5600 8.6064 10.1763 10.2176 10.6993 10.7020 11.3786 11.4069 11.7389 11.8191 14.3619 14.3681 k =-0.0214 0.0339 0.0401 ( 3189 PWs) bands (ev): -17.1271 -17.1271 -3.8837 -3.8757 -2.0734 -2.0223 -1.8315 -1.8256 -1.4272 -1.3915 2.7412 2.7601 3.1268 3.1355 5.0900 5.1051 5.3416 5.4089 6.4466 6.4846 6.5441 6.5708 7.0869 7.1896 7.2976 7.3087 8.2525 8.3658 8.5479 8.5827 10.2693 10.2983 10.7643 10.7703 11.3376 11.3599 11.6939 11.7546 14.3373 14.3449 k =-0.0143 0.0226 0.0268 ( 3199 PWs) bands (ev): -17.1273 -17.1273 -3.8813 -3.8759 -2.0620 -2.0281 -1.8193 -1.8174 -1.4419 -1.4163 2.7567 2.7695 3.1298 3.1357 5.0972 5.1085 5.3545 5.4021 6.4469 6.4719 6.5427 6.5634 7.1060 7.1752 7.2866 7.2909 8.2593 8.3364 8.5412 8.5644 10.3406 10.3583 10.8278 10.8352 11.2914 11.3065 11.6645 11.7042 14.3043 14.3090 k =-0.0071 0.0113 0.0134 ( 3199 PWs) bands (ev): -17.1274 -17.1274 -3.8794 -3.8767 -2.0518 -2.0350 -1.8117 -1.8115 -1.4483 -1.4349 2.7670 2.7735 3.1325 3.1354 5.1031 5.1091 5.3682 5.3928 6.4491 6.4613 6.5448 6.5560 7.1248 7.1597 7.2792 7.2804 8.2714 8.3105 8.5395 8.5512 10.3860 10.3942 10.8817 10.8872 11.2495 11.2574 11.6510 11.6703 14.2840 14.2864 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -17.1274 -17.1274 -3.8778 -3.8778 -2.0428 -2.0428 -1.8093 -1.8093 -1.4458 -1.4458 2.7726 2.7726 3.1344 3.1344 5.1071 5.1071 5.3813 5.3813 6.4537 6.4537 6.5495 6.5495 7.1428 7.1428 7.2768 7.2768 8.2886 8.2886 8.5429 8.5429 10.4038 10.4038 10.9069 10.9069 11.2333 11.2333 11.6528 11.6528 14.2779 14.2779 k = 0.0000 0.0000 0.0000 ( 3219 PWs) bands (ev): -17.1274 -17.1274 -3.8778 -3.8778 -2.0428 -2.0428 -1.8093 -1.8093 -1.4458 -1.4458 2.7726 2.7726 3.1344 3.1344 5.1071 5.1071 5.3813 5.3813 6.4537 6.4537 6.5495 6.5495 7.1428 7.1428 7.2768 7.2768 8.2886 8.2886 8.5429 8.5429 10.4038 10.4038 10.9069 10.9069 11.2333 11.2333 11.6528 11.6528 14.2779 14.2779 k = 0.0161 0.0102 0.0000 ( 3219 PWs) bands (ev): -17.1274 -17.1274 -3.8782 -3.8782 -2.0466 -2.0466 -1.8093 -1.8093 -1.4402 -1.4402 2.7722 2.7722 3.1310 3.1310 5.1075 5.1075 5.3820 5.3820 6.4489 6.4489 6.5498 6.5498 7.1531 7.1531 7.2781 7.2781 8.2867 8.2867 8.5409 8.5409 10.4077 10.4077 10.9106 10.9106 11.2343 11.2343 11.6508 11.6508 14.2775 14.2775 k = 0.0323 0.0203 0.0000 ( 3179 PWs) bands (ev): -17.1274 -17.1274 -3.8794 -3.8794 -2.0576 -2.0576 -1.8095 -1.8095 -1.4239 -1.4239 2.7710 2.7710 3.1206 3.1206 5.1087 5.1087 5.3843 5.3843 6.4354 6.4354 6.5508 6.5508 7.1831 7.1831 7.2819 7.2819 8.2809 8.2809 8.5349 8.5349 10.4194 10.4194 10.9217 10.9217 11.2375 11.2375 11.6447 11.6447 14.2763 14.2763 k = 0.0484 0.0305 0.0000 ( 3179 PWs) bands (ev): -17.1273 -17.1273 -3.8814 -3.8814 -2.0747 -2.0747 -1.8097 -1.8097 -1.3979 -1.3979 2.7689 2.7689 3.1036 3.1036 5.1107 5.1107 5.3881 5.3881 6.4150 6.4150 6.5524 6.5524 7.2304 7.2304 7.2882 7.2882 8.2716 8.2716 8.5251 8.5251 10.4386 10.4386 10.9399 10.9399 11.2429 11.2429 11.6348 11.6348 14.2743 14.2743 k = 0.0645 0.0407 0.0000 ( 3179 PWs) bands (ev): -17.1273 -17.1273 -3.8841 -3.8841 -2.0963 -2.0963 -1.8101 -1.8101 -1.3639 -1.3639 2.7661 2.7661 3.0803 3.0803 5.1134 5.1134 5.3933 5.3933 6.3902 6.3902 6.5546 6.5546 7.2922 7.2922 7.2971 7.2971 8.2592 8.2592 8.5116 8.5116 10.4650 10.4650 10.9650 10.9650 11.2505 11.2505 11.6213 11.6213 14.2713 14.2713 k = 0.0806 0.0509 0.0000 ( 3175 PWs) bands (ev): -17.1272 -17.1272 -3.8876 -3.8876 -2.1212 -2.1212 -1.8105 -1.8105 -1.3232 -1.3232 2.7625 2.7625 3.0510 3.0510 5.1169 5.1169 5.4000 5.4000 6.3628 6.3628 6.5574 6.5574 7.3083 7.3083 7.3658 7.3658 8.2443 8.2443 8.4950 8.4950 10.4982 10.4982 10.9963 10.9963 11.2605 11.2605 11.6048 11.6048 14.2499 14.2499 k = 0.0968 0.0610 0.0000 ( 3183 PWs) bands (ev): -17.1271 -17.1271 -3.8918 -3.8918 -2.1480 -2.1480 -1.8111 -1.8111 -1.2773 -1.2773 2.7582 2.7582 3.0163 3.0163 5.1211 5.1211 5.4081 5.4081 6.3345 6.3345 6.5607 6.5607 7.3218 7.3218 7.4485 7.4485 8.2279 8.2279 8.4754 8.4754 10.5377 10.5377 11.0335 11.0335 11.2729 11.2729 11.5856 11.5856 14.1549 14.1549 k = 0.1129 0.0712 0.0000 ( 3183 PWs) bands (ev): -17.1270 -17.1270 -3.8966 -3.8966 -2.1759 -2.1759 -1.8117 -1.8117 -1.2272 -1.2272 2.7532 2.7532 2.9768 2.9768 5.1259 5.1259 5.4174 5.4174 6.3060 6.3060 6.5645 6.5645 7.3376 7.3376 7.5379 7.5379 8.2112 8.2112 8.4533 8.4533 10.5828 10.5828 11.0757 11.0757 11.2880 11.2880 11.5646 11.5646 14.0548 14.0548 k = 0.1290 0.0814 0.0000 ( 3183 PWs) bands (ev): -17.1269 -17.1269 -3.9020 -3.9020 -2.2040 -2.2040 -1.8124 -1.8124 -1.1737 -1.1737 2.7477 2.7477 2.9330 2.9330 5.1312 5.1312 5.4279 5.4279 6.2780 6.2780 6.5687 6.5687 7.3555 7.3555 7.6309 7.6309 8.1965 8.1965 8.4292 8.4292 10.6330 10.6330 11.1220 11.1220 11.3063 11.3063 11.5423 11.5423 13.9518 13.9518 k = 0.1452 0.0916 0.0000 ( 3191 PWs) bands (ev): -17.1267 -17.1267 -3.9079 -3.9079 -2.2320 -2.2320 -1.8132 -1.8132 -1.1175 -1.1175 2.7416 2.7416 2.8856 2.8856 5.1370 5.1370 5.4396 5.4396 6.2509 6.2509 6.5732 6.5732 7.3753 7.3753 7.7228 7.7228 8.1876 8.1876 8.4034 8.4034 10.6876 10.6876 11.1712 11.1712 11.3281 11.3281 11.5195 11.5195 13.8478 13.8478 k = 0.1613 0.1017 0.0000 ( 3212 PWs) bands (ev): -17.1266 -17.1266 -3.9144 -3.9144 -2.2594 -2.2594 -1.8141 -1.8141 -1.0593 -1.0593 2.7351 2.7351 2.8352 2.8352 5.1432 5.1432 5.4523 5.4523 6.2248 6.2248 6.5780 6.5780 7.3969 7.3969 7.8058 7.8058 8.1920 8.1920 8.3764 8.3764 10.7458 10.7458 11.2218 11.2218 11.3546 11.3546 11.4970 11.4970 13.7441 13.7441 k = 0.1774 0.1119 0.0000 ( 3212 PWs) bands (ev): -17.1265 -17.1265 -3.9212 -3.9212 -2.2859 -2.2859 -1.8150 -1.8150 -0.9994 -0.9994 2.7282 2.7282 2.7823 2.7823 5.1496 5.1496 5.4659 5.4659 6.1999 6.1999 6.5831 6.5831 7.4201 7.4201 7.8673 7.8673 8.2216 8.2216 8.3485 8.3485 10.8071 10.8071 11.2717 11.2717 11.3873 11.3873 11.4757 11.4757 13.6419 13.6419 k = 0.1935 0.1221 0.0000 ( 3212 PWs) bands (ev): -17.1263 -17.1263 -3.9283 -3.9283 -2.3113 -2.3113 -1.8159 -1.8159 -0.9383 -0.9383 2.7210 2.7210 2.7276 2.7276 5.1560 5.1560 5.4803 5.4803 6.1762 6.1762 6.5884 6.5884 7.4446 7.4446 7.8980 7.8980 8.2851 8.2851 8.3202 8.3202 10.8706 10.8706 11.3186 11.3186 11.4275 11.4275 11.4564 11.4564 13.5422 13.5422 k = 0.2097 0.1323 0.0000 ( 3200 PWs) bands (ev): -17.1261 -17.1261 -3.9357 -3.9357 -2.3356 -2.3356 -1.8169 -1.8169 -0.8764 -0.8764 2.6716 2.6716 2.7135 2.7135 5.1624 5.1624 5.4954 5.4954 6.1538 6.1538 6.5939 6.5939 7.4702 7.4702 7.9025 7.9025 8.2918 8.2918 8.3774 8.3774 10.9354 10.9354 11.3615 11.3615 11.4401 11.4401 11.4756 11.4756 13.4458 13.4458 k = 0.2258 0.1424 0.0000 ( 3200 PWs) bands (ev): -17.1260 -17.1260 -3.9433 -3.9433 -2.3585 -2.3585 -1.8179 -1.8179 -0.8141 -0.8141 2.6149 2.6149 2.7060 2.7060 5.1686 5.1686 5.5109 5.5109 6.1327 6.1327 6.5995 6.5995 7.4967 7.4967 7.8918 7.8918 8.2636 8.2636 8.4870 8.4870 11.0008 11.0008 11.4016 11.4016 11.4278 11.4278 11.5296 11.5296 13.3535 13.3535 k = 0.2419 0.1526 0.0000 ( 3208 PWs) bands (ev): -17.1258 -17.1258 -3.9510 -3.9510 -2.3801 -2.3801 -1.8190 -1.8190 -0.7517 -0.7517 2.5578 2.5578 2.6983 2.6983 5.1744 5.1744 5.5268 5.5268 6.1131 6.1131 6.6051 6.6051 7.5236 7.5236 7.8733 7.8733 8.2359 8.2359 8.6056 8.6056 11.0656 11.0656 11.4208 11.4208 11.4409 11.4409 11.5865 11.5865 13.2660 13.2660 k = 0.2581 0.1628 0.0000 ( 3200 PWs) bands (ev): -17.1256 -17.1256 -3.9587 -3.9587 -2.4004 -2.4004 -1.8200 -1.8200 -0.6897 -0.6897 2.5009 2.5009 2.6907 2.6907 5.1797 5.1797 5.5428 5.5428 6.0948 6.0948 6.6108 6.6108 7.5508 7.5508 7.8510 7.8510 8.2090 8.2090 8.7283 8.7283 11.1286 11.1286 11.4201 11.4201 11.4808 11.4808 11.6438 11.6438 13.1838 13.1838 k = 0.2742 0.1730 0.0000 ( 3200 PWs) bands (ev): -17.1255 -17.1255 -3.9663 -3.9663 -2.4192 -2.4192 -1.8210 -1.8210 -0.6283 -0.6283 2.4446 2.4446 2.6832 2.6832 5.1844 5.1844 5.5589 5.5589 6.0781 6.0781 6.6165 6.6165 7.5778 7.5778 7.8270 7.8270 8.1831 8.1831 8.8522 8.8522 11.1886 11.1886 11.4272 11.4272 11.5224 11.5224 11.6994 11.6994 13.1076 13.1076 k = 0.2903 0.1831 0.0000 ( 3192 PWs) bands (ev): -17.1253 -17.1253 -3.9738 -3.9738 -2.4366 -2.4366 -1.8220 -1.8220 -0.5679 -0.5679 2.3894 2.3894 2.6759 2.6759 5.1883 5.1883 5.5749 5.5749 6.0629 6.0629 6.6221 6.6221 7.6043 7.6043 7.8025 7.8025 8.1586 8.1586 8.9751 8.9751 11.2444 11.2444 11.4432 11.4432 11.5660 11.5660 11.7515 11.7515 13.0380 13.0380 k = 0.3065 0.1933 0.0000 ( 3192 PWs) bands (ev): -17.1251 -17.1251 -3.9810 -3.9810 -2.4526 -2.4526 -1.8230 -1.8230 -0.5091 -0.5091 2.3355 2.3355 2.6688 2.6688 5.1914 5.1914 5.5905 5.5905 6.0493 6.0493 6.6276 6.6276 7.6299 7.6299 7.7782 7.7782 8.1356 8.1356 9.0949 9.0949 11.2960 11.2960 11.4681 11.4681 11.6120 11.6120 11.7987 11.7987 12.9755 12.9755 k = 0.3226 0.2035 0.0000 ( 3192 PWs) bands (ev): -17.1250 -17.1250 -3.9880 -3.9880 -2.4673 -2.4673 -1.8239 -1.8239 -0.4521 -0.4521 2.2836 2.2836 2.6620 2.6620 5.1936 5.1936 5.6056 5.6056 6.0373 6.0373 6.6330 6.6330 7.6544 7.6544 7.7546 7.7546 8.1143 8.1143 9.2100 9.2100 11.3448 11.3448 11.5005 11.5005 11.6604 11.6604 11.8396 11.8396 12.9204 12.9204 k = 0.3387 0.2137 0.0000 ( 3188 PWs) bands (ev): -17.1248 -17.1248 -3.9946 -3.9946 -2.4805 -2.4805 -1.8248 -1.8248 -0.3975 -0.3975 2.2339 2.2339 2.6555 2.6555 5.1950 5.1950 5.6201 5.6201 6.0269 6.0269 6.6382 6.6382 7.6773 7.6773 7.7322 7.7322 8.0950 8.0950 9.3186 9.3186 11.3937 11.3937 11.5371 11.5371 11.7110 11.7110 11.8734 11.8734 12.8731 12.8731 k = 0.3548 0.2238 0.0000 ( 3188 PWs) bands (ev): -17.1247 -17.1247 -4.0008 -4.0008 -2.4924 -2.4924 -1.8257 -1.8257 -0.3457 -0.3457 2.1870 2.1870 2.6495 2.6495 5.1957 5.1957 5.6338 5.6338 6.0181 6.0181 6.6431 6.6431 7.6983 7.6983 7.7112 7.7112 8.0779 8.0779 9.4194 9.4194 11.4458 11.4458 11.5750 11.5750 11.7634 11.7634 11.9003 11.9003 12.8331 12.8331 k = 0.3710 0.2340 0.0000 ( 3196 PWs) bands (ev): -17.1245 -17.1245 -4.0064 -4.0064 -2.5030 -2.5030 -1.8265 -1.8265 -0.2973 -0.2973 2.1432 2.1432 2.6440 2.6440 5.1956 5.1956 5.6465 5.6465 6.0106 6.0106 6.6478 6.6478 7.6917 7.6917 7.7171 7.7171 8.0631 8.0631 9.5109 9.5109 11.5025 11.5025 11.6122 11.6122 11.8161 11.8161 11.9214 11.9214 12.7997 12.7997 k = 0.3871 0.2442 0.0000 ( 3192 PWs) bands (ev): -17.1244 -17.1244 -4.0116 -4.0116 -2.5123 -2.5123 -1.8272 -1.8272 -0.2528 -0.2528 2.1030 2.1030 2.6390 2.6390 5.1950 5.1950 5.6580 5.6580 6.0046 6.0046 6.6521 6.6521 7.6742 7.6742 7.7334 7.7334 8.0507 8.0507 9.5921 9.5921 11.5620 11.5620 11.6503 11.6503 11.8653 11.8653 11.9410 11.9410 12.7707 12.7707 k = 0.4032 0.2544 0.0000 ( 3212 PWs) bands (ev): -17.1243 -17.1243 -4.0162 -4.0162 -2.5203 -2.5203 -1.8278 -1.8278 -0.2127 -0.2127 2.0668 2.0668 2.6346 2.6346 5.1940 5.1940 5.6684 5.6684 5.9997 5.9997 6.6559 6.6559 7.6586 7.6586 7.7472 7.7472 8.0406 8.0406 9.6624 9.6624 11.6155 11.6155 11.6976 11.6976 11.8996 11.8996 11.9708 11.9708 12.7410 12.7410 k = 0.4194 0.2645 0.0000 ( 3208 PWs) bands (ev): -17.1242 -17.1242 -4.0201 -4.0201 -2.5270 -2.5270 -1.8283 -1.8283 -0.1775 -0.1775 2.0352 2.0352 2.6308 2.6308 5.1927 5.1927 5.6773 5.6773 5.9960 5.9960 6.6593 6.6593 7.6452 7.6452 7.7583 7.7583 8.0328 8.0328 9.7215 9.7215 11.6514 11.6514 11.7652 11.7652 11.9134 11.9134 12.0168 12.0168 12.7009 12.7009 k = 0.4355 0.2747 0.0000 ( 3196 PWs) bands (ev): -17.1242 -17.1242 -4.0234 -4.0234 -2.5325 -2.5325 -1.8288 -1.8288 -0.1479 -0.1479 2.0086 2.0086 2.6277 2.6277 5.1914 5.1914 5.6848 5.6848 5.9931 5.9931 6.6622 6.6622 7.6341 7.6341 7.7670 7.7670 8.0271 8.0271 9.7692 9.7692 11.6727 11.6727 11.8490 11.8490 11.9168 11.9168 12.0682 12.0682 12.6404 12.6404 k = 0.4516 0.2849 0.0000 ( 3196 PWs) bands (ev): -17.1241 -17.1241 -4.0259 -4.0259 -2.5367 -2.5367 -1.8291 -1.8291 -0.1242 -0.1242 1.9874 1.9874 2.6252 2.6252 5.1902 5.1902 5.6907 5.6907 5.9911 5.9911 6.6645 6.6645 7.6253 7.6253 7.7733 7.7733 8.0232 8.0232 9.8058 9.8058 11.6861 11.6861 11.9166 11.9166 11.9413 11.9413 12.1170 12.1170 12.5617 12.5617 k = 0.4677 0.2951 0.0000 ( 3196 PWs) bands (ev): -17.1241 -17.1241 -4.0278 -4.0278 -2.5398 -2.5398 -1.8294 -1.8294 -0.1070 -0.1070 1.9719 1.9719 2.6234 2.6234 5.1892 5.1892 5.6950 5.6950 5.9897 5.9897 6.6661 6.6661 7.6190 7.6190 7.7775 7.7775 8.0207 8.0207 9.8316 9.8316 11.6943 11.6943 11.9152 11.9152 12.0369 12.0369 12.1577 12.1577 12.4737 12.4737 k = 0.4839 0.3052 0.0000 ( 3188 PWs) bands (ev): -17.1240 -17.1240 -4.0289 -4.0289 -2.5416 -2.5416 -1.8295 -1.8295 -0.0965 -0.0965 1.9625 1.9625 2.6224 2.6224 5.1886 5.1886 5.6975 5.6975 5.9890 5.9890 6.6671 6.6671 7.6152 7.6152 7.7799 7.7799 8.0193 8.0193 9.8470 9.8470 11.6988 11.6988 11.9139 11.9139 12.1281 12.1281 12.1852 12.1852 12.3866 12.3866 k = 0.5000 0.3154 0.0000 ( 3180 PWs) bands (ev): -17.1240 -17.1240 -4.0293 -4.0293 -2.5422 -2.5422 -1.8296 -1.8296 -0.0930 -0.0930 1.9594 1.9594 2.6220 2.6220 5.1884 5.1884 5.6984 5.6984 5.9887 5.9887 6.6675 6.6675 7.6140 7.6140 7.7807 7.7807 8.0189 8.0189 9.8521 9.8521 11.7003 11.7003 11.9134 11.9134 12.1800 12.1800 12.1949 12.1949 12.3360 12.3360 k = 0.5000 0.3154 0.0000 ( 3180 PWs) bands (ev): -17.1240 -17.1240 -4.0293 -4.0293 -2.5422 -2.5422 -1.8296 -1.8296 -0.0930 -0.0930 1.9594 1.9594 2.6220 2.6220 5.1884 5.1884 5.6984 5.6984 5.9887 5.9887 6.6675 6.6675 7.6140 7.6140 7.7807 7.7807 8.0189 8.0189 9.8521 9.8521 11.7003 11.7003 11.9134 11.9134 12.1800 12.1800 12.1949 12.1949 12.3360 12.3360 k = 0.4928 0.3268 0.0134 ( 3180 PWs) bands (ev): -17.1240 -17.1240 -4.0306 -4.0278 -2.5465 -2.5373 -1.8303 -1.8303 -0.0985 -0.0870 1.9580 1.9639 2.6185 2.6233 5.1883 5.1888 5.6833 5.7129 5.9840 5.9938 6.6587 6.6739 7.5918 7.6199 7.7465 7.8244 7.9841 8.0540 9.8504 9.8700 11.6785 11.6891 11.8911 11.8968 12.1794 12.1837 12.2004 12.2259 12.3308 12.3542 k = 0.4857 0.3381 0.0268 ( 3176 PWs) bands (ev): -17.1239 -17.1239 -4.0316 -4.0261 -2.5503 -2.5318 -1.8324 -1.8323 -0.1033 -0.0804 1.9596 1.9713 2.6128 2.6224 5.1886 5.1895 5.6675 5.7269 5.9798 5.9989 6.6473 6.6781 7.5536 7.6128 7.7235 7.8717 7.9520 8.0880 9.8649 9.9038 11.6174 11.6385 11.8623 11.8672 12.1757 12.1912 12.2216 12.2574 12.3546 12.3855 k = 0.4785 0.3494 0.0402 ( 3198 PWs) bands (ev): -17.1238 -17.1237 -4.0325 -4.0243 -2.5535 -2.5258 -1.8359 -1.8357 -0.1074 -0.0734 1.9641 1.9818 2.6049 2.6192 5.1891 5.1906 5.6511 5.7406 5.9762 6.0040 6.6331 6.6802 7.5051 7.5949 7.7079 7.9056 7.9377 8.1203 9.8946 9.9526 11.5180 11.5491 11.8523 11.8529 12.1698 12.1970 12.2359 12.2585 12.4111 12.4280 k = 0.4714 0.3608 0.0536 ( 3202 PWs) bands (ev): -17.1236 -17.1235 -4.0332 -4.0223 -2.5562 -2.5193 -1.8408 -1.8402 -0.1108 -0.0660 1.9714 1.9949 2.5949 2.6140 5.1900 5.1921 5.6340 5.7540 5.9736 6.0088 6.6158 6.6803 7.4521 7.5676 7.6957 7.8892 7.9769 8.1504 9.9385 10.0152 11.3948 11.4367 11.8528 11.8572 12.1592 12.2010 12.2392 12.2487 12.4720 12.4730 k = 0.4642 0.3721 0.0670 ( 3202 PWs) bands (ev): -17.1233 -17.1233 -4.0337 -4.0202 -2.5583 -2.5122 -1.8470 -1.8457 -0.1134 -0.0581 1.9812 2.0107 2.5828 2.6066 5.1912 5.1940 5.6163 5.7672 5.9719 6.0133 6.5955 6.6786 7.3983 7.5324 7.6846 7.8690 8.0228 8.1785 9.9945 10.0900 11.2591 11.3132 11.8612 11.8705 12.1407 12.1991 12.2383 12.2383 12.5135 12.5262 k = 0.4571 0.3834 0.0804 ( 3202 PWs) bands (ev): -17.1230 -17.1230 -4.0340 -4.0180 -2.5599 -2.5047 -1.8545 -1.8522 -0.1152 -0.0499 1.9931 2.0286 2.5687 2.5974 5.1926 5.1964 5.5982 5.7805 5.9714 6.0173 6.5718 6.6750 7.3458 7.4912 7.6738 7.8523 8.0672 8.2047 10.0602 10.1752 11.1165 11.1848 11.8747 11.8888 12.1127 12.1867 12.2299 12.2401 12.5470 12.5718 k = 0.4499 0.3948 0.0938 ( 3198 PWs) bands (ev): -17.1227 -17.1226 -4.0342 -4.0158 -2.5609 -2.4966 -1.8631 -1.8595 -0.1161 -0.0413 2.0066 2.0482 2.5530 2.5865 5.1944 5.1994 5.5799 5.7938 5.9720 6.0207 6.5451 6.6697 7.2960 7.4461 7.6631 7.8388 8.1095 8.2295 10.1321 10.2689 10.9700 11.0560 11.8908 11.9089 12.0773 12.1657 12.2225 12.2441 12.5700 12.6043 k = 0.4428 0.4061 0.1072 ( 3190 PWs) bands (ev): -17.1223 -17.1222 -4.0342 -4.0135 -2.5613 -2.4881 -1.8728 -1.8673 -0.1161 -0.0324 2.0210 2.0688 2.5362 2.5745 5.1965 5.2029 5.5615 5.8073 5.9738 6.0236 6.5154 6.6627 7.2492 7.3989 7.6525 7.8280 8.1497 8.2533 10.2044 10.3687 10.8212 10.9316 11.9068 11.9237 12.0429 12.1413 12.2142 12.2471 12.5639 12.5996 k = 0.4356 0.4175 0.1206 ( 3194 PWs) bands (ev): -17.1218 -17.1217 -4.0340 -4.0112 -2.5613 -2.4791 -1.8833 -1.8757 -0.1150 -0.0231 2.0353 2.0894 2.5189 2.5620 5.1989 5.2072 5.5432 5.8210 5.9767 6.0260 6.4832 6.6541 7.2058 7.3511 7.6425 7.8191 8.1881 8.2764 10.2666 10.4721 10.6718 10.8209 11.9126 11.9182 12.0310 12.1191 12.2039 12.2467 12.5349 12.5593 k = 0.4285 0.4288 0.1340 ( 3196 PWs) bands (ev): -17.1213 -17.1212 -4.0338 -4.0090 -2.5606 -2.4698 -1.8945 -1.8843 -0.1130 -0.0134 2.0483 2.1085 2.5026 2.5501 5.2017 5.2121 5.5253 5.8350 5.9807 6.0277 6.4492 6.6439 7.1656 7.3039 7.6334 7.8118 8.2249 8.2992 10.2965 10.5139 10.5849 10.7435 11.8683 11.9183 12.0505 12.1056 12.1914 12.2421 12.5011 12.5023 k = 0.4213 0.4401 0.1474 ( 3192 PWs) bands (ev): -17.1208 -17.1207 -4.0335 -4.0068 -2.5595 -2.4601 -1.9063 -1.8931 -0.1100 -0.0033 2.0582 2.1238 2.4891 2.5402 5.2049 5.2179 5.5080 5.8493 5.9857 6.0288 6.4142 6.6322 7.1279 7.2583 7.6255 7.8058 8.2605 8.3219 10.2661 10.3670 10.6855 10.7246 11.8095 11.9015 12.0835 12.1035 12.1782 12.2360 12.4333 12.4638 k = 0.4142 0.4515 0.1609 ( 3188 PWs) bands (ev): -17.1203 -17.1201 -4.0331 -4.0048 -2.5578 -2.4502 -1.9184 -1.9019 -0.1058 0.0073 2.0630 2.1324 2.4811 2.5341 5.2086 5.2246 5.4914 5.8639 5.9917 6.0292 6.3791 6.6190 7.0924 7.2149 7.6195 7.8012 8.2952 8.3449 10.1790 10.2168 10.7565 10.7850 11.7471 11.8691 12.1053 12.1160 12.1701 12.2366 12.3585 12.4204 k = 0.4070 0.4628 0.1743 ( 3194 PWs) bands (ev): -17.1197 -17.1196 -4.0327 -4.0029 -2.5555 -2.4401 -1.9307 -1.9106 -0.1006 0.0183 2.0607 2.1315 2.4815 2.5337 5.2126 5.2323 5.4757 5.8787 5.9985 6.0289 6.3448 6.6045 7.0583 7.1741 7.6155 7.7978 8.3291 8.3683 10.0621 10.0672 10.8067 10.8760 11.6870 11.8255 12.0992 12.1203 12.1866 12.2534 12.2903 12.3722 k = 0.3999 0.4741 0.1877 ( 3198 PWs) bands (ev): -17.1191 -17.1189 -4.0322 -4.0012 -2.5528 -2.4299 -1.9429 -1.9189 -0.0942 0.0299 2.0496 2.1189 2.4920 2.5404 5.2172 5.2410 5.4610 5.8936 6.0059 6.0276 6.3122 6.5890 7.0251 7.1363 7.6141 7.7957 8.3625 8.3923 9.9187 9.9325 10.8515 10.9535 11.6344 11.7743 12.0814 12.0881 12.1997 12.2702 12.2862 12.3285 k = 0.3927 0.4855 0.2011 ( 3187 PWs) bands (ev): -17.1185 -17.1183 -4.0317 -3.9997 -2.5495 -2.4198 -1.9548 -1.9268 -0.0866 0.0422 2.0288 2.0948 2.5126 2.5551 5.2222 5.2508 5.4473 5.9083 6.0140 6.0251 6.2824 6.5724 6.9924 7.1016 7.6155 7.7951 8.3957 8.4170 9.7717 9.7972 10.8765 11.0124 11.5939 11.7188 12.0226 12.0497 12.1971 12.2938 12.3125 12.3389 k = 0.3856 0.4968 0.2145 ( 3177 PWs) bands (ev): -17.1178 -17.1177 -4.0312 -3.9985 -2.5458 -2.4098 -1.9662 -1.9342 -0.0778 0.0551 1.9984 2.0605 2.5418 2.5774 5.2277 5.2618 5.4348 5.9224 6.0213 6.0226 6.2564 6.5553 6.9597 7.0702 7.6198 7.7961 8.4288 8.4426 9.6265 9.6596 10.8739 11.0482 11.5665 11.6623 11.9396 12.0000 12.2148 12.2944 12.3703 12.3939 k = 0.3784 0.5082 0.2279 ( 3177 PWs) bands (ev): -17.1172 -17.1170 -4.0308 -3.9975 -2.5416 -2.4000 -1.9769 -1.9410 -0.0677 0.0688 1.9595 2.0180 2.5775 2.6065 5.2337 5.2738 5.4234 5.9349 6.0170 6.0310 6.2352 6.5377 6.9268 7.0421 7.6272 7.7987 8.4619 8.4691 9.4835 9.5213 10.8429 11.0578 11.5481 11.6081 11.8526 11.9347 12.2529 12.3228 12.4343 12.4579 k = 0.3713 0.5195 0.2413 ( 3179 PWs) bands (ev): -17.1166 -17.1164 -4.0303 -3.9968 -2.5370 -2.3908 -1.9867 -1.9470 -0.0563 0.0833 1.9129 1.9689 2.6181 2.6412 5.2402 5.2870 5.4131 5.9435 6.0135 6.0396 6.2192 6.5202 6.8937 7.0171 7.6378 7.8032 8.4952 8.4966 9.3431 9.3834 10.7888 11.0410 11.5289 11.5587 11.7695 11.8604 12.3090 12.3725 12.5030 12.5292 k = 0.3641 0.5308 0.2547 ( 3177 PWs) bands (ev): -17.1159 -17.1158 -4.0298 -3.9964 -2.5319 -2.3822 -1.9953 -1.9523 -0.0436 0.0988 1.8601 1.9146 2.6623 2.6803 5.2472 5.3013 5.4039 5.9451 6.0139 6.0478 6.2089 6.5031 6.8605 6.9953 7.6516 7.8097 8.5252 8.5288 9.2056 9.2465 10.7180 11.0006 11.4962 11.5141 11.6999 11.7833 12.3795 12.4354 12.5758 12.6074 k = 0.3570 0.5422 0.2681 ( 3181 PWs) bands (ev): -17.1153 -17.1151 -4.0294 -3.9963 -2.5264 -2.3743 -2.0025 -1.9567 -0.0295 0.1152 1.8018 1.8560 2.7091 2.7228 5.2546 5.3166 5.3957 5.9381 6.0202 6.0554 6.2039 6.4869 6.8271 6.9765 7.6685 7.8182 8.5547 8.5627 9.0716 9.1113 10.6363 10.9411 11.4396 11.4710 11.6526 11.7085 12.4597 12.5048 12.6521 12.6909 k = 0.3498 0.5535 0.2815 ( 3173 PWs) bands (ev): -17.1147 -17.1145 -4.0289 -3.9964 -2.5206 -2.3674 -2.0083 -1.9602 -0.0140 0.1328 1.7392 1.7940 2.7578 2.7679 5.2624 5.3329 5.3886 5.9246 6.0306 6.0621 6.2038 6.4721 6.7938 6.9605 7.6884 7.8289 8.5849 8.5971 8.9417 8.9782 10.5476 10.8679 11.3615 11.4237 11.6251 11.6420 12.5452 12.5765 12.7310 12.7763 k = 0.3427 0.5648 0.2949 ( 3167 PWs) bands (ev): -17.1141 -17.1140 -4.0285 -3.9967 -2.5144 -2.3616 -2.0123 -1.9629 0.0028 0.1514 1.6729 1.7293 2.8079 2.8146 5.2705 5.3500 5.3827 5.9075 6.0427 6.0676 6.2078 6.4593 6.7608 6.9472 7.7113 7.8419 8.6143 8.6318 8.8178 8.8478 10.4547 10.7852 11.2717 11.3659 11.5898 11.6086 12.6322 12.6481 12.8111 12.8589 k = 0.3355 0.5762 0.3083 ( 3169 PWs) bands (ev): -17.1136 -17.1134 -4.0280 -3.9973 -2.5078 -2.3570 -2.0147 -1.9647 0.0210 0.1711 1.6038 1.6624 2.8586 2.8625 5.2788 5.3657 5.3800 5.8886 6.0551 6.0714 6.2153 6.4488 6.7283 6.9364 7.7371 7.8572 8.6297 8.6660 8.7134 8.7214 10.3592 10.6965 11.1765 11.2955 11.5535 11.5975 12.7181 12.7182 12.8904 12.9344 k = 0.3284 0.5875 0.3217 ( 3165 PWs) bands (ev): -17.1130 -17.1129 -4.0274 -3.9980 -2.5010 -2.3535 -2.0153 -1.9657 0.0405 0.1920 1.5323 1.5939 2.9098 2.9109 5.2873 5.3682 5.3921 5.8690 6.0672 6.0734 6.2259 6.4411 6.6966 6.9281 7.7656 7.8747 8.5573 8.5952 8.7028 8.7038 10.2626 10.6039 11.0790 11.2152 11.5303 11.5899 12.7860 12.8018 12.9669 13.0029 k = 0.3212 0.5988 0.3351 ( 3165 PWs) bands (ev): -17.1125 -17.1124 -4.0268 -3.9989 -2.4940 -2.3513 -2.0142 -1.9659 0.0613 0.2140 1.4591 1.5244 2.9592 2.9608 5.2959 5.3643 5.4123 5.8490 6.0733 6.0788 6.2388 6.4363 6.6660 6.9220 7.7969 7.8944 8.4499 8.4758 8.7336 8.7393 10.1656 10.5092 10.9806 11.1291 11.5161 11.5850 12.8509 12.8822 13.0396 13.0675 k = 0.3140 0.6102 0.3485 ( 3173 PWs) bands (ev): -17.1121 -17.1119 -4.0261 -3.9999 -2.4867 -2.3502 -2.0115 -1.9653 0.0831 0.2371 1.3850 1.4544 3.0069 3.0112 5.3044 5.3598 5.4349 5.8292 6.0712 6.0899 6.2537 6.4347 6.6366 6.9181 7.8308 7.9158 8.3440 8.3609 8.7695 8.7753 10.0691 10.4134 10.8821 11.0398 11.5085 11.5826 12.9121 12.9585 13.1086 13.1308 k = 0.3069 0.6215 0.3619 ( 3177 PWs) bands (ev): -17.1117 -17.1115 -4.0252 -4.0010 -2.4792 -2.3501 -2.0075 -1.9640 0.1057 0.2610 1.3104 1.3848 3.0535 3.0608 5.3126 5.3550 5.4594 5.8094 6.0670 6.1006 6.2699 6.4360 6.6088 6.9163 7.8672 7.9380 8.2433 8.2523 8.8073 8.8113 9.9736 10.3174 10.7841 10.9490 11.5060 11.5827 12.9692 13.0299 13.1742 13.1938 k = 0.2997 0.6329 0.3753 ( 3187 PWs) bands (ev): -17.1113 -17.1112 -4.0242 -4.0020 -2.4714 -2.3509 -2.0023 -1.9621 0.1288 0.2854 1.2363 1.3161 3.0985 3.1090 5.3205 5.3496 5.4862 5.7899 6.0610 6.1112 6.2870 6.4400 6.5827 6.9164 7.9061 7.9573 8.1486 8.1541 8.8464 8.8469 9.8798 10.2218 10.6868 10.8576 11.5077 11.5854 13.0219 13.0955 13.2371 13.2558 k = 0.2997 0.6329 0.3753 ( 3187 PWs) bands (ev): -17.1113 -17.1112 -4.0242 -4.0020 -2.4714 -2.3509 -2.0023 -1.9621 0.1288 0.2854 1.2363 1.3161 3.0985 3.1090 5.3205 5.3496 5.4862 5.7899 6.0610 6.1112 6.2870 6.4400 6.5827 6.9164 7.9061 7.9573 8.1486 8.1541 8.8464 8.8469 9.8798 10.2218 10.6868 10.8576 11.5077 11.5854 13.0219 13.0955 13.2371 13.2558 k = 0.2821 0.6282 0.3808 ( 3185 PWs) bands (ev): -17.1112 -17.1110 -4.0237 -4.0024 -2.4680 -2.3515 -1.9995 -1.9610 0.1375 0.2942 1.2066 1.2884 3.1171 3.1287 5.3235 5.3472 5.4982 5.7827 6.0582 6.1153 6.2933 6.4413 6.5739 6.9175 7.9233 7.9622 8.1092 8.1162 8.8632 8.8641 9.8460 10.1852 10.6474 10.8196 11.5097 11.5872 13.0124 13.0949 13.2423 13.2479 k = 0.2645 0.6236 0.3863 ( 3179 PWs) bands (ev): -17.1111 -17.1109 -4.0231 -4.0028 -2.4643 -2.3524 -1.9957 -1.9592 0.1450 0.3007 1.1777 1.2608 3.1363 3.1489 5.3262 5.3447 5.5112 5.7770 6.0556 6.1185 6.2980 6.4409 6.5683 6.9199 7.9410 7.9598 8.0670 8.0819 8.8833 8.8851 9.8204 10.1535 10.6086 10.7808 11.5129 11.5898 12.9576 13.0508 13.1989 13.2123 k = 0.2468 0.6189 0.3918 ( 3177 PWs) bands (ev): -17.1109 -17.1108 -4.0225 -4.0032 -2.4603 -2.3536 -1.9911 -1.9569 0.1512 0.3047 1.1501 1.2336 3.1560 3.1692 5.3285 5.3421 5.5253 5.7731 6.0533 6.1209 6.3011 6.4389 6.5657 6.9230 7.9371 7.9538 8.0282 8.0647 8.9069 8.9090 9.8021 10.1263 10.5707 10.7416 11.5175 11.5933 12.8799 12.9803 13.1343 13.1605 k = 0.2292 0.6143 0.3973 ( 3175 PWs) bands (ev): -17.1108 -17.1107 -4.0217 -4.0036 -2.4560 -2.3551 -1.9858 -1.9541 0.1563 0.3064 1.1242 1.2072 3.1759 3.1895 5.3303 5.3396 5.5403 5.7710 6.0511 6.1222 6.3029 6.4353 6.5658 6.9266 7.8918 7.9391 8.0159 8.0682 8.9339 8.9356 9.7904 10.1032 10.5341 10.7024 11.5237 11.5979 12.7916 12.8959 13.0656 13.0993 k = 0.2116 0.6097 0.4027 ( 3180 PWs) bands (ev): -17.1108 -17.1106 -4.0210 -4.0040 -2.4515 -2.3569 -1.9798 -1.9508 0.1603 0.3057 1.1001 1.1817 3.1958 3.2094 5.3315 5.3371 5.5562 5.7706 6.0493 6.1224 6.3039 6.4304 6.5681 6.9301 7.8345 7.8958 8.0319 8.0830 8.9637 8.9643 9.7841 10.0836 10.4993 10.6636 11.5316 11.6039 12.6991 12.8045 12.9981 13.0359 k = 0.1940 0.6050 0.4082 ( 3176 PWs) bands (ev): -17.1107 -17.1106 -4.0202 -4.0044 -2.4469 -2.3591 -1.9733 -1.9471 0.1635 0.3028 1.0783 1.1574 3.2152 3.2287 5.3322 5.3348 5.5732 5.7716 6.0477 6.1215 6.3047 6.4243 6.5723 6.9331 7.7727 7.8452 8.0557 8.1029 8.9948 8.9957 9.7824 10.0668 10.4664 10.6256 11.5410 11.6111 12.6061 12.7106 12.9342 12.9738 k = 0.1763 0.6004 0.4137 ( 3178 PWs) bands (ev): -17.1106 -17.1105 -4.0194 -4.0048 -2.4422 -2.3615 -1.9665 -1.9431 0.1660 0.2978 1.0589 1.1344 3.2341 3.2472 5.3323 5.3326 5.5909 5.7739 6.0465 6.1193 6.3057 6.4173 6.5781 6.9348 7.7101 7.7932 8.0816 8.1250 9.0265 9.0292 9.7844 10.0520 10.4360 10.5887 11.5520 11.6196 12.5150 12.6169 12.8750 12.9148 k = 0.1587 0.5958 0.4192 ( 3178 PWs) bands (ev): -17.1105 -17.1105 -4.0185 -4.0053 -2.4375 -2.3642 -1.9595 -1.9390 0.1680 0.2909 1.0420 1.1130 3.2521 3.2646 5.3305 5.3320 5.6095 5.7771 6.0456 6.1160 6.3073 6.4097 6.5854 6.9345 7.6493 7.7419 8.1082 8.1482 9.0586 9.0634 9.7894 10.0385 10.4084 10.5532 11.5644 11.6289 12.4280 12.5257 12.8212 12.8598 k = 0.1411 0.5911 0.4247 ( 3178 PWs) bands (ev): -17.1105 -17.1104 -4.0177 -4.0059 -2.4327 -2.3672 -1.9525 -1.9349 0.1698 0.2825 1.0277 1.0933 3.2690 3.2806 5.3286 5.3314 5.6286 5.7806 6.0451 6.1115 6.3096 6.4017 6.5943 6.9313 7.5925 7.6922 8.1347 8.1712 9.0907 9.0975 9.7969 10.0256 10.3840 10.5194 11.5778 11.6389 12.3466 12.4385 12.7731 12.8094 k = 0.1234 0.5865 0.4302 ( 3179 PWs) bands (ev): -17.1104 -17.1104 -4.0169 -4.0064 -2.4280 -2.3703 -1.9458 -1.9308 0.1715 0.2728 1.0161 1.0752 3.2845 3.2952 5.3269 5.3304 5.6481 5.7841 6.0450 6.1062 6.3126 6.3935 6.6049 6.9242 7.5416 7.6452 8.1604 8.1934 9.1219 9.1305 9.8064 10.0128 10.3630 10.4876 11.5918 11.6490 12.2724 12.3568 12.7309 12.7641 k = 0.1058 0.5818 0.4357 ( 3176 PWs) bands (ev): -17.1104 -17.1103 -4.0160 -4.0070 -2.4233 -2.3737 -1.9394 -1.9270 0.1734 0.2622 1.0070 1.0590 3.2986 3.3080 5.3255 5.3293 5.6677 5.7870 6.0454 6.1001 6.3164 6.3854 6.6176 6.9125 7.4983 7.6013 8.1846 8.2139 9.1516 9.1614 9.8175 9.9997 10.3460 10.4580 11.6061 11.6586 12.2066 12.2820 12.6946 12.7240 k = 0.0882 0.5772 0.4411 ( 3174 PWs) bands (ev): -17.1104 -17.1103 -4.0152 -4.0076 -2.4186 -2.3772 -1.9336 -1.9235 0.1758 0.2511 1.0003 1.0445 3.3109 3.3190 5.3244 5.3281 5.6871 5.7888 6.0463 6.0935 6.3206 6.3775 6.6329 6.8956 7.4640 7.5611 8.2068 8.2320 9.1788 9.1891 9.8300 9.9858 10.3332 10.4308 11.6202 11.6671 12.1505 12.2152 12.6642 12.6894 k = 0.0705 0.5726 0.4466 ( 3183 PWs) bands (ev): -17.1103 -17.1103 -4.0144 -4.0083 -2.4140 -2.3808 -1.9284 -1.9206 0.1788 0.2400 0.9960 1.0319 3.3214 3.3280 5.3236 5.3268 5.7059 5.7889 6.0479 6.0866 6.3252 6.3700 6.6512 6.8735 7.4394 7.5251 8.2264 8.2473 9.2029 9.2128 9.8436 9.9712 10.3247 10.4060 11.6336 11.6738 12.1048 12.1576 12.6399 12.6605 k = 0.0529 0.5679 0.4521 ( 3176 PWs) bands (ev): -17.1103 -17.1103 -4.0136 -4.0090 -2.4095 -2.3846 -1.9241 -1.9184 0.1828 0.2291 0.9938 1.0210 3.3299 3.3349 5.3230 5.3257 5.7236 5.7870 6.0501 6.0798 6.3299 6.3629 6.6726 6.8469 7.4243 7.4936 8.2430 8.2590 9.2231 9.2317 9.8584 9.9558 10.3208 10.3839 11.6459 11.6781 12.0704 12.1104 12.6216 12.6372 k = 0.0353 0.5633 0.4576 ( 3172 PWs) bands (ev): -17.1103 -17.1103 -4.0128 -4.0097 -2.4051 -2.3885 -1.9207 -1.9170 0.1877 0.2189 0.9936 1.0120 3.3362 3.3396 5.3228 5.3247 5.7399 5.7827 6.0531 6.0732 6.3347 6.3564 6.6973 6.8173 7.4184 7.4670 8.2560 8.2669 9.2387 9.2450 9.8739 9.9397 10.3214 10.3646 11.6569 11.6795 12.0475 12.0742 12.6094 12.6198 k = 0.0176 0.5586 0.4631 ( 3174 PWs) bands (ev): -17.1103 -17.1103 -4.0120 -4.0105 -2.4008 -2.3925 -1.9183 -1.9164 0.1938 0.2094 0.9955 1.0047 3.3404 3.3422 5.3229 5.3238 5.7542 5.7758 6.0570 6.0671 6.3397 6.3504 6.7249 6.7861 7.4205 7.4456 8.2651 8.2706 9.2491 9.2524 9.8901 9.9233 10.3264 10.3484 11.6660 11.6777 12.0363 12.0496 12.6030 12.6083 k = 0.0000 0.5540 0.4686 ( 3176 PWs) bands (ev): -17.1103 -17.1103 -4.0112 -4.0112 -2.3966 -2.3966 -1.9169 -1.9169 0.2010 0.2010 0.9992 0.9992 3.3424 3.3424 5.3232 5.3232 5.7663 5.7663 6.0616 6.0616 6.3449 6.3449 6.7548 6.7548 7.4299 7.4299 8.2700 8.2700 9.2537 9.2537 9.9066 9.9066 10.3355 10.3355 11.6731 11.6731 12.0370 12.0370 12.6027 12.6027 k = 0.0000 0.5540 0.4686 ( 3176 PWs) bands (ev): -17.1103 -17.1103 -4.0112 -4.0112 -2.3966 -2.3966 -1.9169 -1.9169 0.2010 0.2010 0.9992 0.9992 3.3424 3.3424 5.3232 5.3232 5.7663 5.7663 6.0616 6.0616 6.3449 6.3449 6.7548 6.7548 7.4299 7.4299 8.2700 8.2700 9.2537 9.2537 9.9066 9.9066 10.3355 10.3355 11.6731 11.6731 12.0370 12.0370 12.6027 12.6027 k = 0.0071 0.5427 0.4819 ( 3172 PWs) bands (ev): -17.1103 -17.1103 -4.0119 -4.0105 -2.3970 -2.3955 -1.9199 -1.9149 0.1988 0.2056 0.9958 1.0037 3.3370 3.3420 5.3092 5.3366 5.7541 5.7772 6.0451 6.0738 6.3374 6.3545 6.7266 6.7844 7.4217 7.4361 8.2663 8.2720 9.2491 9.2611 9.8717 9.9290 10.3104 10.3651 11.6759 11.6848 12.0166 12.0575 12.5951 12.6270 k = 0.0143 0.5314 0.4953 ( 3184 PWs) bands (ev): -17.1102 -17.1102 -4.0125 -4.0096 -2.3966 -2.3936 -1.9241 -1.9141 0.1989 0.2125 0.9938 1.0094 3.3258 3.3358 5.2945 5.3491 5.7409 5.7867 6.0241 6.0815 6.3327 6.3653 6.7007 6.8145 7.4116 7.4403 8.2610 8.2721 9.2447 9.2723 9.8313 9.9328 10.2951 10.3945 11.6933 11.7097 11.9983 12.0770 12.6058 12.6657 k = 0.0214 0.5200 0.5087 ( 3182 PWs) bands (ev): -17.1100 -17.1100 -4.0130 -4.0088 -2.3954 -2.3909 -1.9293 -1.9145 0.2014 0.2216 0.9930 1.0162 3.3090 3.3237 5.2794 5.3607 5.7269 5.7943 5.9991 6.0853 6.3303 6.3770 6.6783 6.8444 7.3999 7.4427 8.2543 8.2704 9.2363 9.2867 9.7919 9.9167 10.2925 10.4215 11.7243 11.7456 11.9851 12.0965 12.6347 12.7165 k = 0.0286 0.5087 0.5221 ( 3184 PWs) bands (ev): -17.1098 -17.1098 -4.0135 -4.0078 -2.3935 -2.3875 -1.9355 -1.9160 0.2062 0.2329 0.9934 1.0242 3.2866 3.3057 5.2638 5.3712 5.7123 5.7997 5.9700 6.0863 6.3293 6.3896 6.6604 6.8735 7.3869 7.4434 8.2465 8.2671 9.2188 9.3024 9.7579 9.8860 10.3016 10.4457 11.7659 11.7886 11.9811 12.1191 12.6803 12.7771 k = 0.0357 0.4974 0.5355 ( 3184 PWs) bands (ev): -17.1096 -17.1096 -4.0138 -4.0068 -2.3909 -2.3834 -1.9426 -1.9185 0.2134 0.2463 0.9953 1.0333 3.2588 3.2819 5.2477 5.3802 5.6974 5.8027 5.9372 6.0855 6.3279 6.4039 6.6477 6.9016 7.3729 7.4427 8.2378 8.2624 9.1885 9.3158 9.7300 9.8499 10.3202 10.4687 11.8121 11.8325 11.9934 12.1495 12.7402 12.8459 k = 0.0429 0.4861 0.5489 ( 3186 PWs) bands (ev): -17.1093 -17.1093 -4.0141 -4.0058 -2.3875 -2.3786 -1.9506 -1.9221 0.2228 0.2619 0.9985 1.0436 3.2257 3.2525 5.2312 5.3876 5.6824 5.8025 5.9016 6.0838 6.3250 6.4208 6.6403 6.9284 7.3583 7.4410 8.2285 8.2567 9.1445 9.3225 9.7033 9.8186 10.3482 10.4935 11.8521 11.8714 12.0324 12.1930 12.8120 12.9214 k = 0.0500 0.4747 0.5623 ( 3192 PWs) bands (ev): -17.1090 -17.1090 -4.0144 -4.0048 -2.3834 -2.3731 -1.9593 -1.9267 0.2344 0.2793 1.0031 1.0549 3.1877 3.2176 5.2140 5.3929 5.6675 5.7969 5.8657 6.0818 6.3208 6.4406 6.6376 6.9536 7.3436 7.4385 8.2189 8.2501 9.0887 9.3172 9.6727 9.7972 10.3877 10.5239 11.8767 11.9063 12.1007 12.2523 12.8934 13.0028 k = 0.0571 0.4634 0.5757 ( 3192 PWs) bands (ev): -17.1086 -17.1086 -4.0145 -4.0038 -2.3787 -2.3670 -1.9686 -1.9322 0.2483 0.2987 1.0092 1.0673 3.1448 3.1773 5.1959 5.3958 5.6533 5.7780 5.8381 6.0795 6.3163 6.4633 6.6389 6.9773 7.3292 7.4356 8.2090 8.2429 9.0244 9.2961 9.6389 9.7815 10.4413 10.5639 11.8923 11.9365 12.1899 12.3267 12.9829 13.0892 k = 0.0643 0.4521 0.5890 ( 3188 PWs) bands (ev): -17.1082 -17.1082 -4.0146 -4.0028 -2.3732 -2.3603 -1.9785 -1.9385 0.2643 0.3199 1.0168 1.0808 3.0975 3.1320 5.1768 5.3960 5.6399 5.7397 5.8259 6.0764 6.3132 6.4887 6.6431 6.9994 7.3155 7.4326 8.1990 8.2354 8.9549 9.2589 9.6039 9.7642 10.5108 10.6170 11.9060 11.9623 12.2921 12.4128 13.0792 13.1802 k = 0.0714 0.4408 0.6024 ( 3186 PWs) bands (ev): -17.1077 -17.1077 -4.0147 -4.0018 -2.3672 -2.3531 -1.9887 -1.9455 0.2824 0.3427 1.0259 1.0953 3.0459 3.0820 5.1561 5.3931 5.6279 5.6902 5.8219 6.0723 6.3128 6.5163 6.6495 7.0198 7.3028 7.4296 8.1891 8.2277 8.8825 9.2083 9.5673 9.7406 10.5961 10.6852 11.9205 11.9857 12.4023 12.5068 13.1814 13.2756 k = 0.0786 0.4295 0.6158 ( 3182 PWs) bands (ev): -17.1072 -17.1072 -4.0147 -4.0009 -2.3607 -2.3454 -1.9993 -1.9532 0.3025 0.3671 1.0366 1.1109 2.9905 3.0275 5.1333 5.3869 5.6167 5.6360 5.8215 6.0671 6.3156 6.5455 6.6579 7.0388 7.2913 7.4269 8.1793 8.2199 8.8092 9.1483 9.5270 9.7092 10.6960 10.7688 11.9365 12.0081 12.5171 12.6055 13.2885 13.3752 k = 0.0857 0.4181 0.6292 ( 3178 PWs) bands (ev): -17.1067 -17.1067 -4.0147 -4.0001 -2.3536 -2.3372 -2.0100 -1.9614 0.3246 0.3929 1.0490 1.1275 2.9316 2.9691 5.1080 5.3772 5.5765 5.6098 5.8236 6.0608 6.3218 6.5756 6.6683 7.0563 7.2815 7.4246 8.1697 8.2121 8.7361 9.0825 9.4820 9.6702 10.8086 10.8670 11.9541 12.0303 12.6337 12.7065 13.3988 13.4779 k = 0.0929 0.4068 0.6426 ( 3182 PWs) bands (ev): -17.1061 -17.1061 -4.0147 -3.9993 -2.3460 -2.3287 -2.0207 -1.9700 0.3485 0.4201 1.0629 1.1452 2.8695 2.9071 5.0793 5.3625 5.5195 5.6024 5.8280 6.0537 6.3311 6.6049 6.6819 7.0726 7.2734 7.4229 8.1603 8.2046 8.6642 9.0136 9.4322 9.6245 10.9317 10.9783 11.9727 12.0528 12.7493 12.8082 13.5058 13.5746 k = 0.1000 0.3955 0.6560 ( 3188 PWs) bands (ev): -17.1055 -17.1055 -4.0146 -3.9987 -2.3380 -2.3199 -2.0314 -1.9790 0.3742 0.4485 1.0786 1.1638 2.8048 2.8419 5.0471 5.3392 5.4679 5.5967 5.8346 6.0463 6.3430 6.6307 6.7010 7.0875 7.2672 7.4218 8.1511 8.1972 8.5943 8.9431 9.3783 9.5736 11.0633 11.1005 11.9919 12.0755 12.8612 12.9101 13.5489 13.6094 k = 0.1071 0.3842 0.6694 ( 3188 PWs) bands (ev): -17.1049 -17.1049 -4.0146 -3.9982 -2.3297 -2.3108 -2.0419 -1.9882 0.4016 0.4781 1.0959 1.1834 2.7377 2.7741 5.0109 5.3005 5.4301 5.5922 5.8432 6.0390 6.3567 6.6506 6.7276 7.1014 7.2629 7.4215 8.1422 8.1902 8.5268 8.8724 9.3210 9.5184 11.2014 11.2318 12.0112 12.0980 12.9659 13.0119 13.5191 13.5722 k = 0.1143 0.3728 0.6828 ( 3186 PWs) bands (ev): -17.1043 -17.1043 -4.0145 -3.9978 -2.3212 -2.3016 -2.0521 -1.9975 0.4307 0.5086 1.1148 1.2038 2.6687 2.7039 4.9708 5.2451 5.4086 5.5887 5.8536 6.0321 6.3718 6.6651 6.7609 7.1143 7.2607 7.4218 8.1335 8.1834 8.4623 8.8023 9.2612 9.4602 11.3443 11.3699 12.0300 12.1201 13.0601 13.1130 13.4826 13.5374 k = 0.1214 0.3615 0.6961 ( 3192 PWs) bands (ev): -17.1037 -17.1037 -4.0145 -3.9975 -2.3124 -2.2924 -2.0618 -2.0069 0.4614 0.5401 1.1353 1.2251 2.5981 2.6320 4.9270 5.1795 5.3979 5.5859 5.8654 6.0257 6.3877 6.6760 6.7985 7.1262 7.2605 7.4230 8.1250 8.1770 8.4012 8.7334 9.1997 9.3996 11.4896 11.5124 12.0484 12.1418 13.1410 13.2103 13.4504 13.5159 k = 0.1286 0.3502 0.7095 ( 3196 PWs) bands (ev): -17.1031 -17.1031 -4.0144 -3.9973 -2.3035 -2.2832 -2.0711 -2.0162 0.4935 0.5724 1.1573 1.2470 2.5265 2.5586 4.8801 5.1089 5.3935 5.5837 5.8785 6.0199 6.4042 6.6851 6.8384 7.1374 7.2622 7.4251 8.1167 8.1709 8.3438 8.6663 9.1372 9.3376 11.6339 11.6559 12.0678 12.1640 13.2033 13.2980 13.4299 13.5161 k = 0.1357 0.3389 0.7229 ( 3198 PWs) bands (ev): -17.1025 -17.1025 -4.0143 -3.9973 -2.2946 -2.2742 -2.0796 -2.0253 0.5272 0.6055 1.1807 1.2696 2.4541 2.4843 4.8305 5.0361 5.3934 5.5819 5.8924 6.0148 6.4208 6.6929 6.8793 7.1481 7.2655 7.4280 8.1085 8.1650 8.2907 8.6013 9.0743 9.2747 11.7701 11.7940 12.0934 12.1906 13.2422 13.3549 13.4439 13.5450 k = 0.1429 0.3276 0.7363 ( 3184 PWs) bands (ev): -17.1018 -17.1018 -4.0143 -3.9975 -2.2858 -2.2655 -2.0875 -2.0342 0.5622 0.6394 1.2053 1.2927 2.3813 2.4094 4.7790 4.9624 5.3963 5.5806 5.9067 6.0105 6.4373 6.6999 6.9201 7.1585 7.2703 7.4319 8.1002 8.1590 8.2427 8.5391 9.0115 9.2115 11.8813 11.9136 12.1409 12.2326 13.2622 13.3669 13.5082 13.5988 k = 0.1500 0.3162 0.7497 ( 3190 PWs) bands (ev): -17.1012 -17.1012 -4.0142 -3.9977 -2.2772 -2.2572 -2.0945 -2.0428 0.5986 0.6740 1.2309 1.3161 2.3085 2.3342 4.7264 4.8890 5.4018 5.5796 5.9212 6.0069 6.4537 6.7062 6.9600 7.1692 7.2762 7.4368 8.0914 8.1518 8.2015 8.4799 8.9493 9.1482 11.9440 11.9935 12.2327 12.3091 13.2748 13.3724 13.5859 13.6665 k = 0.1571 0.3049 0.7631 ( 3186 PWs) bands (ev): -17.1007 -17.1007 -4.0141 -3.9981 -2.2688 -2.2495 -2.1005 -2.0509 0.6362 0.7092 1.2574 1.3397 2.2360 2.2592 4.6732 4.8167 5.4094 5.5788 5.9354 6.0040 6.4697 6.7119 6.9978 7.1806 7.2827 7.4424 8.0816 8.1394 8.1720 8.4243 8.8880 9.0853 11.9648 12.0275 12.3616 12.4249 13.2888 13.3840 13.6644 13.7393 k = 0.1643 0.2936 0.7765 ( 3194 PWs) bands (ev): -17.1001 -17.1001 -4.0140 -3.9987 -2.2608 -2.2424 -2.1055 -2.0585 0.6751 0.7451 1.2843 1.3631 2.1642 2.1848 4.6203 4.7460 5.4187 5.5782 5.9491 6.0017 6.4854 6.7168 7.0324 7.1936 7.2897 7.4487 8.0695 8.1194 8.1582 8.3728 8.8280 9.0230 11.9645 12.0323 12.5057 12.5631 13.3085 13.4033 13.7417 13.8127 k = 0.1714 0.2823 0.7899 ( 3192 PWs) bands (ev): -17.0996 -17.0996 -4.0139 -3.9993 -2.2532 -2.2362 -2.1095 -2.0656 0.7151 0.7816 1.3114 1.3862 2.0933 2.1113 4.5684 4.6777 5.4294 5.5776 5.9619 6.0000 6.5007 6.7210 7.0629 7.2085 7.2968 7.4550 8.0543 8.1015 8.1518 8.3260 8.7697 8.9616 11.9539 12.0217 12.6539 12.7094 13.3349 13.4300 13.8172 13.8846 k = 0.1786 0.2709 0.8032 ( 3192 PWs) bands (ev): -17.0991 -17.0991 -4.0138 -4.0000 -2.2462 -2.2309 -2.1123 -2.0721 0.7562 0.8188 1.3382 1.4086 2.0237 2.0390 4.5181 4.6124 5.4412 5.5771 5.9735 5.9988 6.5159 6.7241 7.0887 7.2254 7.3042 7.4608 8.0377 8.0896 8.1473 8.2844 8.7135 8.9013 11.9378 12.0025 12.8010 12.8568 13.3676 13.4628 13.8903 13.9540 k = 0.1857 0.2596 0.8166 ( 3194 PWs) bands (ev): -17.0986 -17.0986 -4.0136 -4.0009 -2.2398 -2.2264 -2.1140 -2.0780 0.7983 0.8565 1.3643 1.4299 1.9558 1.9687 4.4702 4.5507 5.4537 5.5766 5.9836 5.9981 6.5308 6.7262 7.1102 7.2432 7.3121 7.4651 8.0233 8.0823 8.1435 8.2485 8.6597 8.8422 11.9187 11.9785 12.9442 13.0013 13.4056 13.5003 13.9606 14.0201 k = 0.1929 0.2483 0.8300 ( 3194 PWs) bands (ev): -17.0982 -17.0982 -4.0134 -4.0018 -2.2341 -2.2229 -2.1148 -2.0831 0.8413 0.8947 1.3891 1.4497 1.8897 1.9007 4.4253 4.4932 5.4668 5.5759 5.9921 5.9979 6.5458 6.7268 7.1284 7.2598 7.3214 7.4672 8.0133 8.0781 8.1399 8.2186 8.6088 8.7846 11.8983 11.9522 13.0808 13.1399 13.4473 13.5408 14.0276 14.0824 k = 0.2000 0.2370 0.8434 ( 3188 PWs) bands (ev): -17.0978 -17.0978 -4.0131 -4.0027 -2.2292 -2.2202 -2.1147 -2.0876 0.8849 0.9331 1.4120 1.4674 1.8260 1.8362 4.3840 4.4405 5.4799 5.5750 5.9977 5.9993 6.5608 6.7257 7.1448 7.2730 7.3326 7.4662 8.0083 8.0771 8.1359 8.1948 8.5615 8.7287 11.8781 11.9255 13.2087 13.2701 13.4910 13.5827 14.0908 14.1402 k = 0.2071 0.2256 0.8568 ( 3188 PWs) bands (ev): -17.0974 -17.0974 -4.0128 -4.0037 -2.2251 -2.2183 -2.1139 -2.0914 0.9288 0.9715 1.4321 1.4822 1.7653 1.7760 4.3471 4.3931 5.4929 5.5739 5.9985 6.0042 6.5759 6.7228 7.1605 7.2816 7.3456 7.4617 8.0086 8.0794 8.1311 8.1769 8.5185 8.6747 11.8590 11.8996 13.3257 13.3893 13.5348 13.6241 14.1494 14.1929 k = 0.2143 0.2143 0.8702 ( 3184 PWs) bands (ev): -17.0971 -17.0971 -4.0123 -4.0046 -2.2217 -2.2169 -2.1127 -2.0946 0.9724 1.0093 1.4486 1.4930 1.7093 1.7214 4.3151 4.3516 5.5054 5.5723 5.9994 6.0076 6.5913 6.7180 7.1763 7.2860 7.3590 7.4541 8.0133 8.0848 8.1254 8.1647 8.4808 8.6231 11.8419 11.8756 13.4295 13.4948 13.5773 13.6632 14.2025 14.2395 k = 0.2214 0.2030 0.8836 ( 3190 PWs) bands (ev): -17.0969 -17.0969 -4.0119 -4.0056 -2.2191 -2.2160 -2.1112 -2.0973 1.0148 1.0454 1.4601 1.4976 1.6611 1.6741 4.2885 4.3165 5.5172 5.5701 6.0006 6.0095 6.6067 6.7111 7.1925 7.2868 7.3716 7.4442 8.0216 8.0918 8.1200 8.1567 8.4499 8.5744 11.8276 11.8544 13.5181 13.5821 13.6187 13.6981 14.2490 14.2792 k = 0.2286 0.1917 0.8970 ( 3200 PWs) bands (ev): -17.0967 -17.0967 -4.0113 -4.0066 -2.2171 -2.2154 -2.1096 -2.0995 1.0546 1.0785 1.4651 1.4933 1.6251 1.6365 4.2678 4.2881 5.5280 5.5673 6.0021 6.0102 6.6222 6.7024 7.2092 7.2843 7.3825 7.4332 8.0325 8.0951 8.1191 8.1515 8.4277 8.5294 11.8166 11.8366 13.5893 13.6367 13.6693 13.7273 14.2879 14.3109 k = 0.2357 0.1804 0.9103 ( 3206 PWs) bands (ev): -17.0966 -17.0966 -4.0107 -4.0075 -2.2158 -2.2150 -2.1079 -2.1014 1.0892 1.1057 1.4634 1.4798 1.6042 1.6110 4.2536 4.2667 5.5376 5.5636 6.0038 6.0099 6.6374 6.6919 7.2260 7.2785 7.3914 7.4226 8.0450 8.0906 8.1251 8.1474 8.4164 8.4893 11.8094 11.8227 13.6415 13.6647 13.7195 13.7492 14.3179 14.3333 k = 0.2429 0.1690 0.9237 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0100 -4.0084 -2.2150 -2.2148 -2.1063 -2.1031 1.1147 1.1232 1.4583 1.4645 1.5954 1.5975 4.2461 4.2526 5.5460 5.5589 6.0056 6.0088 6.6523 6.6798 7.2422 7.2693 7.3988 7.4133 8.0580 8.0817 8.1328 8.1436 8.4175 8.4559 11.8063 11.8129 13.6735 13.6807 13.7520 13.7625 14.3380 14.3457 k = 0.2500 0.1577 0.9371 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2147 -2.2147 -2.1047 -2.1047 1.1268 1.1268 1.4567 1.4567 1.5933 1.5933 4.2457 4.2457 5.5530 5.5530 6.0073 6.0073 6.6666 6.6666 7.2570 7.2570 7.4057 7.4057 8.0706 8.0706 8.1390 8.1390 8.4312 8.4312 11.8074 11.8074 13.6851 13.6851 13.7650 13.7650 14.3473 14.3473 k = 0.2500 0.1577 0.9371 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2147 -2.2147 -2.1047 -2.1047 1.1268 1.1268 1.4567 1.4567 1.5933 1.5933 4.2457 4.2457 5.5530 5.5530 6.0073 6.0073 6.6666 6.6666 7.2570 7.2570 7.4057 7.4057 8.0706 8.0706 8.1390 8.1390 8.4312 8.4312 11.8074 11.8074 13.6851 13.6851 13.7650 13.7650 14.3473 14.3473 k = 0.2632 0.1660 0.9273 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0096 -4.0088 -2.2148 -2.2148 -2.1055 -2.1037 1.1222 1.1265 1.4542 1.4576 1.5963 1.5964 4.2469 4.2502 5.5484 5.5557 6.0060 6.0085 6.6589 6.6721 7.2502 7.2638 7.4013 7.4097 8.0620 8.0719 8.1360 8.1457 8.4208 8.4437 11.8111 11.8144 13.6814 13.6832 13.7640 13.7683 14.3440 14.3477 k = 0.2763 0.1743 0.9175 ( 3210 PWs) bands (ev): -17.0965 -17.0965 -4.0100 -4.0083 -2.2152 -2.2150 -2.1063 -2.1024 1.1130 1.1209 1.4511 1.4586 1.6034 1.6046 4.2537 4.2601 5.5414 5.5569 6.0035 6.0103 6.6501 6.6741 7.2440 7.2698 7.3955 7.4142 8.0497 8.0651 8.1313 8.1582 8.4108 8.4616 11.8254 11.8316 13.6727 13.6753 13.7663 13.7740 14.3373 14.3439 k = 0.2895 0.1826 0.9077 ( 3202 PWs) bands (ev): -17.0965 -17.0965 -4.0104 -4.0079 -2.2159 -2.2153 -2.1072 -2.1007 1.0997 1.1103 1.4490 1.4606 1.6132 1.6162 4.2662 4.2755 5.5322 5.5568 6.0000 6.0126 6.6403 6.6726 7.2384 7.2747 7.3888 7.4190 8.0357 8.0546 8.1233 8.1708 8.4026 8.4845 11.8495 11.8582 13.6602 13.6631 13.7715 13.7815 14.3263 14.3351 k = 0.3026 0.1909 0.8979 ( 3198 PWs) bands (ev): -17.0966 -17.0966 -4.0108 -4.0074 -2.2167 -2.2156 -2.1081 -2.0989 1.0831 1.0950 1.4487 1.4637 1.6250 1.6301 4.2841 4.2962 5.5210 5.5554 5.9953 6.0153 6.6297 6.6675 7.2335 7.2779 7.3818 7.4240 8.0210 8.0427 8.1121 8.1802 8.3979 8.5116 11.8825 11.8932 13.6449 13.6480 13.7797 13.7904 14.3104 14.3206 k = 0.3158 0.1992 0.8880 ( 3202 PWs) bands (ev): -17.0966 -17.0966 -4.0113 -4.0069 -2.2177 -2.2159 -2.1093 -2.0969 1.0639 1.0757 1.4507 1.4681 1.6380 1.6453 4.3074 4.3221 5.5081 5.5526 5.9895 6.0184 6.6182 6.6590 7.2292 7.2788 7.3751 7.4289 8.0062 8.0306 8.0989 8.1845 8.3980 8.5418 11.9231 11.9354 13.6274 13.6306 13.7910 13.8009 14.2889 14.3001 k = 0.3289 0.2075 0.8782 ( 3195 PWs) bands (ev): -17.0967 -17.0967 -4.0117 -4.0063 -2.2187 -2.2161 -2.1108 -2.0949 1.0428 1.0533 1.4548 1.4736 1.6518 1.6613 4.3357 4.3528 5.4937 5.5486 5.9824 6.0218 6.6062 6.6473 7.2252 7.2769 7.3693 7.4336 7.9911 8.0188 8.0852 8.1838 8.4033 8.5742 11.9698 11.9832 13.6080 13.6112 13.8057 13.8132 14.2620 14.2734 k = 0.3421 0.2158 0.8684 ( 3199 PWs) bands (ev): -17.0968 -17.0968 -4.0121 -4.0058 -2.2198 -2.2162 -2.1126 -2.0930 1.0204 1.0284 1.4609 1.4802 1.6659 1.6776 4.3686 4.3881 5.4780 5.5433 5.9742 6.0254 6.5936 6.6326 7.2213 7.2718 7.3650 7.4379 7.9755 8.0076 8.0726 8.1791 8.4131 8.6080 12.0211 12.0351 13.5865 13.5899 13.8244 13.8278 14.2296 14.2409 k = 0.3553 0.2241 0.8586 ( 3201 PWs) bands (ev): -17.0969 -17.0969 -4.0125 -4.0053 -2.2208 -2.2161 -2.1148 -2.0913 0.9970 1.0017 1.4688 1.4878 1.6802 1.6940 4.4058 4.4275 5.4613 5.5370 5.9648 6.0292 6.5808 6.6152 7.2173 7.2634 7.3623 7.4418 7.9587 7.9973 8.0630 8.1724 8.4262 8.6425 12.0752 12.0894 13.5628 13.5663 13.8448 13.8469 14.1925 14.2032 k = 0.3684 0.2324 0.8488 ( 3199 PWs) bands (ev): -17.0970 -17.0970 -4.0129 -4.0047 -2.2217 -2.2159 -2.1176 -2.0898 0.9732 0.9739 1.4783 1.4963 1.6944 1.7103 4.4465 4.4704 5.4437 5.5295 5.9543 6.0332 6.5677 6.5954 7.2128 7.2524 7.3609 7.4452 7.9407 7.9883 8.0574 8.1653 8.4414 8.6773 12.1302 12.1442 13.5366 13.5403 13.8639 13.8730 14.1516 14.1614 k = 0.3816 0.2407 0.8390 ( 3199 PWs) bands (ev): -17.0972 -17.0972 -4.0134 -4.0042 -2.2224 -2.2154 -2.1209 -2.0887 0.9453 0.9493 1.4893 1.5059 1.7083 1.7261 4.4903 4.5164 5.4256 5.5212 5.9428 6.0374 6.5547 6.5736 7.2078 7.2393 7.3605 7.4480 7.9214 7.9810 8.0564 8.1590 8.4580 8.7120 12.1842 12.1978 13.5072 13.5112 13.8839 13.9013 14.1082 14.1170 k = 0.3947 0.2490 0.8292 ( 3195 PWs) bands (ev): -17.0973 -17.0973 -4.0138 -4.0037 -2.2230 -2.2146 -2.1247 -2.0879 0.9163 0.9253 1.5019 1.5165 1.7218 1.7415 4.5364 4.5649 5.4071 5.5122 5.9304 6.0417 6.5417 6.5502 7.2018 7.2248 7.3609 7.4503 7.9012 7.9756 8.0601 8.1544 8.4754 8.7466 12.2356 12.2486 13.4741 13.4786 13.9028 13.9289 14.0642 14.0726 k = 0.4079 0.2573 0.8193 ( 3190 PWs) bands (ev): -17.0975 -17.0975 -4.0143 -4.0031 -2.2234 -2.2135 -2.1292 -2.0876 0.8871 0.9015 1.5160 1.5282 1.7347 1.7562 4.5842 4.6152 5.3886 5.5028 5.9173 6.0462 6.5256 6.5291 7.1949 7.2096 7.3620 7.4520 7.8806 7.9726 8.0682 8.1517 8.4936 8.7809 12.2827 12.2950 13.4366 13.4416 13.9162 13.9480 14.0228 14.0342 k = 0.4211 0.2656 0.8095 ( 3195 PWs) bands (ev): -17.0977 -17.0976 -4.0147 -4.0026 -2.2235 -2.2121 -2.1343 -2.0877 0.8581 0.8779 1.5315 1.5412 1.7469 1.7701 4.6327 4.6665 5.3703 5.4933 5.9036 6.0508 6.5002 6.5168 7.1868 7.1940 7.3636 7.4534 7.8601 7.9720 8.0804 8.1512 8.5127 8.8148 12.3239 12.3356 13.3942 13.3998 13.9154 13.9401 13.9907 14.0175 k = 0.4342 0.2739 0.7997 ( 3199 PWs) bands (ev): -17.0978 -17.0978 -4.0152 -4.0021 -2.2234 -2.2103 -2.1399 -2.0883 0.8294 0.8546 1.5485 1.5554 1.7583 1.7831 4.6811 4.7182 5.3526 5.4841 5.8897 6.0555 6.4748 6.5049 7.1776 7.1787 7.3658 7.4546 7.8398 7.9737 8.0964 8.1527 8.5329 8.8485 12.3581 12.3694 13.3463 13.3527 13.8928 13.9058 13.9733 14.0182 k = 0.4474 0.2822 0.7899 ( 3195 PWs) bands (ev): -17.0980 -17.0980 -4.0156 -4.0015 -2.2231 -2.2082 -2.1461 -2.0894 0.8010 0.8317 1.5671 1.5710 1.7689 1.7952 4.7283 4.7692 5.3360 5.4760 5.8759 6.0603 6.4497 6.4936 7.1638 7.1671 7.3687 7.4559 7.8201 7.9774 8.1157 8.1563 8.5546 8.8820 12.3840 12.3952 13.2928 13.3000 13.8578 13.8652 13.9590 14.0132 k = 0.4605 0.2905 0.7801 ( 3191 PWs) bands (ev): -17.0982 -17.0982 -4.0160 -4.0010 -2.2226 -2.2058 -2.1528 -2.0909 0.7731 0.8091 1.5871 1.5880 1.7786 1.8063 4.7730 4.8187 5.3210 5.4695 5.8625 6.0649 6.4257 6.4828 7.1497 7.1557 7.3723 7.4575 7.8012 7.9823 8.1381 8.1623 8.5782 8.9155 12.4009 12.4122 13.2336 13.2419 13.8204 13.8245 13.9379 13.9955 k = 0.4737 0.2988 0.7703 ( 3189 PWs) bands (ev): -17.0985 -17.0984 -4.0165 -4.0005 -2.2219 -2.2031 -2.1599 -2.0928 0.7458 0.7868 1.6063 1.6086 1.7874 1.8164 4.8142 4.8654 5.3083 5.4655 5.8499 6.0692 6.4035 6.4726 7.1367 7.1432 7.3765 7.4597 7.7832 7.9874 8.1631 8.1709 8.6042 8.9490 12.4079 12.4197 13.1693 13.1786 13.7836 13.7852 13.9083 13.9658 k = 0.4868 0.3071 0.7605 ( 3182 PWs) bands (ev): -17.0987 -17.0987 -4.0169 -3.9999 -2.2210 -2.2004 -2.1672 -2.0951 0.7189 0.7647 1.6262 1.6315 1.7951 1.8254 4.8505 4.9080 5.2989 5.4647 5.8384 6.0728 6.3840 6.4630 7.1250 7.1300 7.3814 7.4627 7.7664 7.9916 8.1827 8.1905 8.6330 8.9828 12.4047 12.4173 13.1002 13.1106 13.7474 13.7482 13.8724 13.9280 k = 0.5000 0.3154 0.7506 ( 3188 PWs) bands (ev): -17.0990 -17.0989 -4.0172 -3.9994 -2.2200 -2.1979 -2.1742 -2.0976 0.6926 0.7427 1.6474 1.6559 1.8019 1.8334 4.8809 4.9453 5.2938 5.4678 5.8287 6.0752 6.3680 6.4540 7.1146 7.1161 7.3867 7.4666 7.7509 7.9936 8.1983 8.2199 8.6648 9.0169 12.3909 12.4047 13.0271 13.0386 13.7112 13.7142 13.8333 13.8864 k = 0.5000 0.3154 0.7506 ( 3188 PWs) bands (ev): -17.0990 -17.0989 -4.0172 -3.9994 -2.2200 -2.1979 -2.1742 -2.0976 0.6926 0.7427 1.6474 1.6559 1.8019 1.8334 4.8809 4.9453 5.2938 5.4678 5.8287 6.0752 6.3680 6.4540 7.1146 7.1161 7.3867 7.4666 7.7509 7.9936 8.1983 8.2199 8.6648 9.0169 12.3909 12.4047 13.0271 13.0386 13.7112 13.7142 13.8333 13.8864 k = 0.5000 0.3154 0.7314 ( 3190 PWs) bands (ev): -17.0995 -17.0994 -4.0180 -3.9983 -2.2179 -2.1958 -2.1854 -2.1030 0.6415 0.6998 1.6905 1.7052 1.8152 1.8486 4.9342 5.0128 5.2892 5.4775 5.8121 6.0781 6.3404 6.4357 7.0877 7.0970 7.3989 7.4747 7.7235 7.9942 8.2394 8.2814 8.7317 9.0851 12.3529 12.3692 12.8753 12.8891 13.6420 13.6496 13.7539 13.8029 k = 0.5000 0.3154 0.7122 ( 3190 PWs) bands (ev): -17.1000 -17.1000 -4.0186 -3.9973 -2.2156 -2.2052 -2.1853 -2.1088 0.5908 0.6574 1.7335 1.7551 1.8303 1.8653 4.9865 5.0804 5.2865 5.4870 5.7968 6.0805 6.3119 6.4150 7.0579 7.0828 7.4134 7.4813 7.7000 7.9967 8.2904 8.3465 8.8014 9.1553 12.3132 12.3325 12.7158 12.7323 13.5716 13.5845 13.6733 13.7200 k = 0.5000 0.3154 0.6929 ( 3190 PWs) bands (ev): -17.1007 -17.1006 -4.0193 -3.9962 -2.2198 -2.2133 -2.1802 -2.1150 0.5410 0.6155 1.7756 1.8051 1.8477 1.8833 5.0365 5.1450 5.2876 5.4962 5.7830 6.0825 6.2834 6.3917 7.0272 7.0725 7.4296 7.4860 7.6820 8.0049 8.3486 8.4150 8.8740 9.2273 12.2714 12.2945 12.5514 12.5715 13.4977 13.5151 13.5961 13.6410 k = 0.5000 0.3154 0.6737 ( 3192 PWs) bands (ev): -17.1013 -17.1012 -4.0199 -3.9952 -2.2355 -2.2112 -2.1741 -2.1212 0.4923 0.5745 1.8156 1.8545 1.8686 1.9030 5.0832 5.1990 5.2987 5.5049 5.7711 6.0843 6.2554 6.3660 6.9959 7.0665 7.4456 7.4884 7.6724 8.0211 8.4122 8.4867 8.9494 9.3014 12.2244 12.2536 12.3856 12.4120 13.4193 13.4379 13.5261 13.5675 k = 0.5000 0.3154 0.6544 ( 3190 PWs) bands (ev): -17.1020 -17.1019 -4.0205 -3.9942 -2.2517 -2.2097 -2.1675 -2.1269 0.4449 0.5345 1.8507 1.8953 1.9012 1.9262 5.1256 5.2295 5.3311 5.5129 5.7613 6.0860 6.2290 6.3381 6.9645 7.0646 7.4579 7.4884 7.6759 8.0469 8.4805 8.5614 9.0277 9.3773 12.1553 12.1846 12.2454 12.2724 13.3370 13.3540 13.4631 13.4997 k = 0.5000 0.3154 0.6352 ( 3194 PWs) bands (ev): -17.1027 -17.1026 -4.0211 -3.9932 -2.2684 -2.2093 -2.1603 -2.1317 0.3990 0.4956 1.8793 1.9290 1.9364 1.9612 5.1630 5.2397 5.3801 5.5201 5.7537 6.0871 6.2057 6.3087 6.9333 7.0664 7.4630 7.4860 7.6975 8.0830 8.5528 8.6389 9.1087 9.4552 12.0261 12.0286 12.1911 12.1921 13.2524 13.2663 13.4047 13.4362 k = 0.5000 0.3154 0.6159 ( 3184 PWs) bands (ev): -17.1035 -17.1034 -4.0217 -3.9923 -2.2855 -2.2106 -2.1526 -2.1346 0.3548 0.4581 1.9040 1.9615 1.9667 2.0060 5.1952 5.2425 5.4315 5.5266 5.7481 6.0869 6.1875 6.2784 6.9027 7.0711 7.4596 7.4814 7.7390 8.1299 8.6287 8.7192 9.1924 9.5348 11.8577 11.8649 12.1441 12.1515 13.1673 13.1774 13.3488 13.3757 k = 0.5000 0.3154 0.5967 ( 3184 PWs) bands (ev): -17.1042 -17.1041 -4.0222 -3.9914 -2.3028 -2.2143 -2.1443 -2.1353 0.3124 0.4219 1.9275 1.9856 2.0053 2.0511 5.2220 5.2429 5.4787 5.5325 5.7441 6.0837 6.1774 6.2483 6.8731 7.0780 7.4501 7.4750 7.7991 8.1878 8.7080 8.8020 9.2787 9.6160 11.6854 11.6971 12.1039 12.1140 13.0830 13.0884 13.2946 13.3174 k = 0.5000 0.3154 0.5774 ( 3180 PWs) bands (ev): -17.1050 -17.1049 -4.0227 -3.9906 -2.3202 -2.2205 -2.1355 -2.1333 0.2720 0.3873 1.9509 2.0101 2.0431 2.0943 5.2427 5.2437 5.5191 5.5386 5.7411 6.0766 6.1772 6.2192 6.8448 7.0863 7.4371 7.4673 7.8755 8.2566 8.7905 8.8871 9.3673 9.6988 11.5135 11.5281 12.0671 12.0779 13.0002 13.0002 13.2416 13.2606 k = 0.5000 0.3154 0.5582 ( 3182 PWs) bands (ev): -17.1059 -17.1058 -4.0233 -3.9899 -2.3376 -2.2288 -2.1290 -2.1262 0.2337 0.3542 1.9747 2.0353 2.0791 2.1350 5.2422 5.2603 5.5453 5.5517 5.7386 6.0667 6.1864 6.1919 6.8179 7.0952 7.4225 7.4587 7.9662 8.3360 8.8760 8.9745 9.4581 9.7827 11.3429 11.3594 12.0326 12.0429 12.9132 12.9195 13.1897 13.2052 k = 0.5000 0.3154 0.5389 ( 3182 PWs) bands (ev): -17.1067 -17.1066 -4.0238 -3.9893 -2.3550 -2.2389 -2.1228 -2.1164 0.1976 0.3227 1.9990 2.0613 2.1127 2.1724 5.2417 5.2723 5.5532 5.5766 5.7363 6.0562 6.1674 6.2033 6.7927 7.1044 7.4076 7.4497 8.0697 8.4257 8.9643 9.0639 9.5509 9.8675 11.1740 11.1920 12.0003 12.0094 12.8274 12.8413 13.1389 13.1509 k = 0.5000 0.3154 0.5197 ( 3178 PWs) bands (ev): -17.1076 -17.1075 -4.0243 -3.9888 -2.3721 -2.2503 -2.1150 -2.1061 0.1636 0.2928 2.0238 2.0879 2.1434 2.2060 5.2412 5.2802 5.5626 5.5948 5.7345 6.0463 6.1460 6.2258 6.7695 7.1135 7.3933 7.4404 8.1847 8.5252 9.0553 9.1552 9.6454 9.9528 11.0074 11.0264 11.9703 11.9774 12.7432 12.7656 13.0892 13.0979 k = 0.5000 0.3154 0.5004 ( 3182 PWs) bands (ev): -17.1085 -17.1083 -4.0248 -3.9884 -2.3890 -2.2627 -2.1059 -2.0953 0.1318 0.2646 2.0489 2.1151 2.1708 2.2354 5.2405 5.2844 5.5728 5.6077 5.7341 6.0377 6.1281 6.2526 6.7484 7.1221 7.3802 7.4313 8.3099 8.6338 9.1488 9.2478 9.7412 10.0380 10.8439 10.8631 11.9427 11.9473 12.6605 12.6928 13.0408 13.0463 k = 0.5000 0.3154 0.4812 ( 3182 PWs) bands (ev): -17.1094 -17.1092 -4.0253 -3.9882 -2.4054 -2.2757 -2.0958 -2.0840 0.1022 0.2379 2.0743 2.1428 2.1948 2.2603 5.2396 5.2856 5.5828 5.6170 5.7371 6.0302 6.1136 6.2826 6.7297 7.1300 7.3688 7.4226 8.4441 8.7505 9.2446 9.3414 9.8379 10.1223 10.6843 10.7026 11.9177 11.9193 12.5794 12.6230 12.9938 12.9960 k = 0.5000 0.3154 0.4619 ( 3174 PWs) bands (ev): -17.1102 -17.1101 -4.0258 -3.9882 -2.4214 -2.2892 -2.0848 -2.0723 0.0748 0.2129 2.0995 2.1709 2.2151 2.2802 5.2384 5.2843 5.5903 5.6245 5.7460 6.0239 6.1026 6.3146 6.7138 7.1370 7.3596 7.4144 8.5862 8.8745 9.3427 9.4348 9.9351 10.2041 10.5307 10.5452 11.8938 11.8956 12.5002 12.5563 12.9475 12.9484 k = 0.5000 0.3154 0.4427 ( 3174 PWs) bands (ev): -17.1111 -17.1110 -4.0263 -3.9883 -2.4368 -2.3030 -2.0731 -2.0603 0.0496 0.1893 2.1241 2.1993 2.2321 2.2951 5.2369 5.2812 5.5937 5.6315 5.7632 6.0185 6.0945 6.3478 6.7014 7.1429 7.3532 7.4070 8.7350 9.0045 9.4428 9.5261 10.0321 10.2754 10.3918 10.3922 11.8711 11.8765 12.4231 12.4931 12.9008 12.9048 k = 0.5000 0.3154 0.4234 ( 3182 PWs) bands (ev): -17.1120 -17.1119 -4.0269 -3.9887 -2.4514 -2.3170 -2.0606 -2.0478 0.0265 0.1673 2.1475 2.2278 2.2462 2.3049 5.2350 5.2767 5.5927 5.6389 5.7896 6.0138 6.0891 6.3813 6.6931 7.1476 7.3500 7.4005 8.8895 9.1389 9.5442 9.6105 10.1277 10.2295 10.2438 10.3796 11.8514 11.8608 12.3484 12.4338 12.8561 12.8631 k = 0.5000 0.3154 0.4042 ( 3186 PWs) bands (ev): -17.1129 -17.1128 -4.0274 -3.9892 -2.4654 -2.3311 -2.0477 -2.0351 0.0054 0.1466 2.1681 2.2563 2.2587 2.3096 5.2327 5.2712 5.5883 5.6473 5.8240 6.0096 6.0863 6.4140 6.6903 7.1511 7.3501 7.3950 9.0486 9.2756 9.6452 9.6746 10.1017 10.1243 10.2234 10.4468 11.8353 11.8487 12.2769 12.3789 12.8138 12.8235 k = 0.5000 0.3154 0.3849 ( 3194 PWs) bands (ev): -17.1138 -17.1136 -4.0280 -3.9900 -2.4784 -2.3451 -2.0342 -2.0220 -0.0137 0.1273 2.1838 2.2717 2.2842 2.3098 5.2302 5.2651 5.5821 5.6570 5.8649 6.0058 6.0861 6.4441 6.6949 7.1535 7.3539 7.3907 9.2108 9.4105 9.6864 9.7371 9.9809 10.0722 10.3142 10.5125 11.8230 11.8406 12.2096 12.3294 12.7740 12.7861 k = 0.5000 0.3154 0.3657 ( 3194 PWs) bands (ev): -17.1146 -17.1145 -4.0286 -3.9909 -2.4906 -2.3590 -2.0204 -2.0088 -0.0309 0.1093 2.1926 2.2876 2.3010 2.3162 5.2274 5.2586 5.5752 5.6679 5.9099 6.0023 6.0893 6.4697 6.7092 7.1552 7.3613 7.3877 9.3737 9.5300 9.6253 9.7674 9.9436 10.0988 10.4010 10.5709 11.8149 11.8366 12.1479 12.2862 12.7369 12.7512 k = 0.5000 0.3154 0.3465 ( 3194 PWs) bands (ev): -17.1155 -17.1153 -4.0292 -3.9921 -2.5019 -2.3727 -2.0063 -1.9954 -0.0462 0.0924 2.1938 2.2932 2.3070 2.3425 5.2245 5.2520 5.5687 5.6798 5.9551 5.9990 6.0982 6.4893 6.7348 7.1568 7.3721 7.3860 9.4889 9.5614 9.5700 9.7718 10.0251 10.1733 10.4821 10.6200 11.8113 11.8367 12.0938 12.2505 12.7027 12.7189 k = 0.5000 0.3154 0.3272 ( 3190 PWs) bands (ev): -17.1163 -17.1162 -4.0299 -3.9935 -2.5122 -2.3861 -1.9921 -1.9820 -0.0598 0.0765 2.1884 2.2800 2.3293 2.3697 5.2215 5.2454 5.5630 5.6922 5.9938 5.9958 6.1183 6.5031 6.7721 7.1588 7.3859 7.3861 9.3863 9.4711 9.7181 9.8696 10.1373 10.2664 10.5560 10.6583 11.8124 11.8409 12.0502 12.2237 12.6716 12.6891 k = 0.5000 0.3154 0.3080 ( 3186 PWs) bands (ev): -17.1171 -17.1170 -4.0305 -3.9951 -2.5214 -2.3991 -1.9777 -1.9685 -0.0717 0.0617 2.1780 2.2633 2.3532 2.3964 5.2185 5.2390 5.5586 5.7050 5.9927 6.0189 6.1555 6.5124 6.8197 7.1620 7.3872 7.4031 9.2624 9.3538 9.8828 9.9840 10.2589 10.3652 10.6223 10.6859 11.8185 11.8484 12.0206 12.2066 12.6437 12.6621 k = 0.5000 0.3154 0.2887 ( 3192 PWs) bands (ev): -17.1179 -17.1177 -4.0311 -3.9969 -2.5296 -2.4118 -1.9634 -1.9551 -0.0821 0.0478 2.1638 2.2436 2.3778 2.4224 5.2156 5.2327 5.5557 5.7175 5.9895 6.0314 6.2074 6.5191 6.8757 7.1670 7.3903 7.4231 9.1377 9.2336 10.0466 10.0904 10.3847 10.4601 10.6819 10.7073 11.8296 11.8580 12.0088 12.1998 12.6190 12.6377 k = 0.5000 0.3154 0.2695 ( 3196 PWs) bands (ev): -17.1186 -17.1185 -4.0318 -3.9989 -2.5368 -2.4241 -1.9492 -1.9419 -0.0909 0.0347 2.1470 2.2217 2.4025 2.4475 5.2127 5.2268 5.5545 5.7293 5.9864 6.0369 6.2669 6.5247 6.9386 7.1745 7.3952 7.4460 9.0148 9.1152 10.1805 10.2073 10.5106 10.5330 10.7384 10.7396 11.8463 11.8695 12.0169 12.2027 12.5974 12.6158 k = 0.5000 0.3154 0.2502 ( 3196 PWs) bands (ev): -17.1193 -17.1192 -4.0323 -4.0010 -2.5430 -2.4359 -1.9353 -1.9290 -0.0982 0.0223 2.1282 2.1980 2.4268 2.4714 5.2100 5.2212 5.5551 5.7402 5.9833 6.0389 6.3291 6.5303 7.0068 7.1853 7.4020 7.4719 8.8950 9.0002 10.2467 10.3634 10.5579 10.6308 10.8045 10.8048 11.8690 11.8844 12.0438 12.2139 12.5788 12.5962 k = 0.5000 0.3154 0.2310 ( 3196 PWs) bands (ev): -17.1200 -17.1199 -4.0329 -4.0032 -2.5481 -2.4472 -1.9217 -1.9163 -0.1043 0.0106 2.1082 2.1732 2.4505 2.4940 5.2074 5.2160 5.5576 5.7498 5.9802 6.0389 6.3906 6.5364 7.0791 7.2001 7.4108 7.5008 8.7788 8.8894 10.2830 10.5132 10.5404 10.7402 10.8874 10.9009 11.8982 11.9048 12.0859 12.2314 12.5626 12.5782 k = 0.5000 0.3154 0.2117 ( 3200 PWs) bands (ev): -17.1206 -17.1205 -4.0333 -4.0056 -2.5523 -2.4580 -1.9087 -1.9042 -0.1090 -0.0006 2.0877 2.1479 2.4734 2.5153 5.2049 5.2113 5.5619 5.7577 5.9773 6.0376 6.4491 6.5435 7.1543 7.2195 7.4220 7.5328 8.6668 8.7831 10.2879 10.4965 10.6585 10.8409 10.9875 11.0090 11.9313 11.9344 12.1392 12.2532 12.5484 12.5611 k = 0.5000 0.3154 0.1925 ( 3204 PWs) bands (ev): -17.1212 -17.1211 -4.0337 -4.0080 -2.5554 -2.4682 -1.8962 -1.8926 -0.1125 -0.0111 2.0672 2.1226 2.4952 2.5349 5.2025 5.2070 5.5681 5.7637 5.9746 6.0353 6.5026 6.5518 7.2309 7.2441 7.4356 7.5683 8.5592 8.6817 10.2663 10.4394 10.7960 10.9397 11.0953 11.1193 11.9631 11.9769 12.2000 12.2775 12.5350 12.5437 k = 0.5000 0.3154 0.1732 ( 3200 PWs) bands (ev): -17.1217 -17.1216 -4.0340 -4.0105 -2.5576 -2.4780 -1.8845 -1.8816 -0.1148 -0.0213 2.0473 2.0977 2.5157 2.5529 5.2003 5.2031 5.5760 5.7675 5.9724 6.0323 6.5495 6.5614 7.2741 7.3070 7.4524 7.6072 8.4564 8.5856 10.2253 10.3729 10.9268 11.0399 11.2028 11.2274 11.9986 12.0242 12.2637 12.3033 12.5209 12.5242 k = 0.5000 0.3154 0.1540 ( 3204 PWs) bands (ev): -17.1222 -17.1221 -4.0342 -4.0129 -2.5590 -2.4873 -1.8737 -1.8715 -0.1160 -0.0309 2.0285 2.0738 2.5349 2.5691 5.1982 5.1997 5.5855 5.7690 5.9708 6.0286 6.5722 6.5890 7.3091 7.3800 7.4737 7.6495 8.3587 8.4949 10.1720 10.3006 11.0511 11.1411 11.3063 11.3307 12.0356 12.0729 12.3252 12.3303 12.5008 12.5041 k = 0.5000 0.3154 0.1347 ( 3200 PWs) bands (ev): -17.1226 -17.1225 -4.0342 -4.0153 -2.5594 -2.4960 -1.8638 -1.8622 -0.1162 -0.0402 2.0113 2.0513 2.5525 2.5833 5.1963 5.1967 5.5966 5.7679 5.9699 6.0244 6.5840 6.6205 7.3483 7.4437 7.5036 7.6949 8.2662 8.4102 10.1122 10.2254 11.1689 11.2417 11.4051 11.4282 12.0725 12.1182 12.3584 12.3774 12.4719 12.4825 k = 0.5000 0.3154 0.1155 ( 3196 PWs) bands (ev): -17.1230 -17.1229 -4.0340 -4.0177 -2.5591 -2.5042 -1.8551 -1.8539 -0.1154 -0.0490 1.9959 2.0306 2.5683 2.5955 5.1943 5.1945 5.6090 5.7642 5.9700 6.0198 6.5966 6.6443 7.3906 7.4890 7.5492 7.7427 8.1793 8.3320 10.0506 10.1501 11.2799 11.3395 11.4994 11.5198 12.1073 12.1549 12.3859 12.4088 12.4391 12.4541 k = 0.5000 0.3154 0.0962 ( 3204 PWs) bands (ev): -17.1233 -17.1232 -4.0337 -4.0200 -2.5580 -2.5118 -1.8475 -1.8467 -0.1136 -0.0574 1.9829 2.0120 2.5824 2.6055 5.1922 5.1929 5.6225 5.7580 5.9711 6.0149 6.6097 6.6610 7.4345 7.5219 7.6022 7.7916 8.0984 8.2608 9.9916 10.0775 11.3833 11.4323 11.5901 11.6060 12.1386 12.1796 12.3864 12.4061 12.4192 12.4273 k = 0.5000 0.3154 0.0770 ( 3204 PWs) bands (ev): -17.1236 -17.1235 -4.0332 -4.0222 -2.5561 -2.5190 -1.8411 -1.8406 -0.1110 -0.0655 1.9723 1.9958 2.5945 2.6133 5.1906 5.1915 5.6370 5.7495 5.9732 6.0097 6.6230 6.6715 7.4785 7.5520 7.6498 7.8394 8.0244 8.1973 9.9388 10.0105 11.4780 11.5175 11.6777 11.6875 12.1647 12.1919 12.3393 12.3738 12.4083 12.4147 k = 0.5000 0.3154 0.0577 ( 3200 PWs) bands (ev): -17.1238 -17.1237 -4.0326 -4.0242 -2.5536 -2.5256 -1.8362 -1.8358 -0.1076 -0.0731 1.9645 1.9823 2.6047 2.6189 5.1895 5.1903 5.6521 5.7390 5.9761 6.0044 6.6358 6.6766 7.5210 7.5809 7.6878 7.8802 7.9618 8.1423 9.8958 9.9517 11.5617 11.5919 11.7612 11.7639 12.1832 12.1934 12.2888 12.3249 12.3748 12.4020 k = 0.5000 0.3154 0.0385 ( 3178 PWs) bands (ev): -17.1239 -17.1239 -4.0317 -4.0261 -2.5504 -2.5317 -1.8325 -1.8324 -0.1034 -0.0802 1.9597 1.9716 2.6126 2.6223 5.1887 5.1894 5.6676 5.7267 5.9797 5.9990 6.6479 6.6771 7.5600 7.6057 7.7171 7.8739 7.9497 8.0955 9.8656 9.9042 11.6308 11.6514 11.8330 11.8366 12.1875 12.1900 12.2412 12.2728 12.3439 12.3779 k = 0.5000 0.3154 0.0192 ( 3180 PWs) bands (ev): -17.1240 -17.1240 -4.0306 -4.0278 -2.5466 -2.5372 -1.8303 -1.8303 -0.0985 -0.0869 1.9580 1.9639 2.6184 2.6233 5.1884 5.1887 5.6831 5.7130 5.9840 5.9938 6.6586 6.6738 7.5925 7.6189 7.7451 7.8257 7.9830 8.0554 9.8506 9.8703 11.6793 11.6898 11.8879 11.8935 12.1805 12.1843 12.2055 12.2241 12.3305 12.3536 k = 0.5000 0.3154 0.0000 ( 3180 PWs) bands (ev): -17.1240 -17.1240 -4.0293 -4.0293 -2.5422 -2.5422 -1.8296 -1.8296 -0.0930 -0.0930 1.9594 1.9594 2.6220 2.6220 5.1884 5.1884 5.6984 5.6984 5.9887 5.9887 6.6675 6.6675 7.6140 7.6140 7.7807 7.7807 8.0189 8.0189 9.8521 9.8521 11.7003 11.7003 11.9134 11.9134 12.1800 12.1800 12.1949 12.1949 12.3360 12.3360 k = 0.0000 0.0000 0.9371 ( 3180 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2247 -2.2247 -2.0881 -2.0881 1.0845 1.0845 1.3060 1.3060 1.7524 1.7524 4.5601 4.5601 5.3743 5.3743 5.9948 5.9948 6.5260 6.5260 7.2682 7.2682 7.3731 7.3731 7.8612 7.8612 8.1373 8.1373 8.4472 8.4472 12.6035 12.6035 13.6906 13.6906 14.1919 14.1919 14.3683 14.3683 k = 0.0156 0.0099 0.9371 ( 3188 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2247 -2.2247 -2.0882 -2.0882 1.0849 1.0849 1.3069 1.3069 1.7513 1.7513 4.5562 4.5562 5.3770 5.3770 5.9950 5.9950 6.5273 6.5273 7.2685 7.2685 7.3731 7.3731 7.8624 7.8624 8.1381 8.1381 8.4467 8.4467 12.5942 12.5942 13.6903 13.6903 14.1870 14.1870 14.3679 14.3679 k = 0.0312 0.0197 0.9371 ( 3182 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2244 -2.2244 -2.0887 -2.0887 1.0861 1.0861 1.3097 1.3097 1.7483 1.7483 4.5447 4.5447 5.3847 5.3847 5.9954 5.9954 6.5312 6.5312 7.2693 7.2693 7.3732 7.3732 7.8660 7.8660 8.1403 8.1403 8.4454 8.4454 12.5672 12.5672 13.6893 13.6893 14.1726 14.1726 14.3668 14.3668 k = 0.0469 0.0296 0.9371 ( 3186 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2240 -2.2240 -2.0894 -2.0894 1.0880 1.0880 1.3144 1.3144 1.7432 1.7432 4.5267 4.5267 5.3968 5.3968 5.9960 5.9960 6.5374 6.5374 7.2705 7.2705 7.3735 7.3735 7.8721 7.8721 8.1439 8.1439 8.4432 8.4432 12.5242 12.5242 13.6876 13.6876 14.1499 14.1499 14.3653 14.3653 k = 0.0625 0.0394 0.9371 ( 3196 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2235 -2.2235 -2.0904 -2.0904 1.0906 1.0906 1.3208 1.3208 1.7362 1.7362 4.5033 4.5033 5.4121 5.4121 5.9968 5.9968 6.5459 6.5459 7.2718 7.2718 7.3741 7.3741 7.8804 7.8804 8.1487 8.1487 8.4403 8.4403 12.4679 12.4679 13.6854 13.6854 14.1203 14.1203 14.3635 14.3635 k = 0.0781 0.0493 0.9371 ( 3200 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2228 -2.2228 -2.0915 -2.0915 1.0938 1.0938 1.3290 1.3290 1.7274 1.7274 4.4761 4.4761 5.4294 5.4294 5.9979 5.9979 6.5563 6.5563 7.2729 7.2729 7.3753 7.3753 7.8911 7.8911 8.1543 8.1543 8.4370 8.4370 12.4017 12.4017 13.6827 13.6827 14.0857 14.0857 14.3616 14.3616 k = 0.0938 0.0591 0.9371 ( 3198 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2220 -2.2220 -2.0929 -2.0929 1.0974 1.0974 1.3387 1.3387 1.7170 1.7170 4.4465 4.4465 5.4475 5.4475 5.9990 5.9990 6.5683 6.5683 7.2734 7.2734 7.3771 7.3771 7.9039 7.9039 8.1602 8.1602 8.4334 8.4334 12.3287 12.3287 13.6797 13.6797 14.0479 14.0479 14.3597 14.3597 k = 0.1094 0.0690 0.9371 ( 3186 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2211 -2.2211 -2.0944 -2.0944 1.1013 1.1013 1.3499 1.3499 1.7050 1.7050 4.4158 4.4158 5.4656 5.4656 6.0002 6.0002 6.5813 6.5813 7.2733 7.2733 7.3797 7.3797 7.9188 7.9188 8.1659 8.1659 8.4299 8.4299 12.2522 12.2522 13.6766 13.6766 14.0085 14.0085 14.3577 14.3577 k = 0.1250 0.0789 0.9371 ( 3190 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2201 -2.2201 -2.0960 -2.0960 1.1055 1.1055 1.3624 1.3624 1.6917 1.6917 4.3853 4.3853 5.4829 5.4829 6.0014 6.0014 6.5950 6.5950 7.2723 7.2723 7.3829 7.3829 7.9355 7.9355 8.1708 8.1708 8.4269 8.4269 12.1752 12.1752 13.6739 13.6739 13.9691 13.9691 14.3558 14.3558 k = 0.1406 0.0887 0.9371 ( 3188 PWs) bands (ev): -17.0964 -17.0964 -4.0092 -4.0092 -2.2192 -2.2192 -2.0976 -2.0976 1.1096 1.1096 1.3760 1.3760 1.6773 1.6773 4.3560 4.3560 5.4988 5.4988 6.0026 6.0026 6.6087 6.6087 7.2706 7.2706 7.3867 7.3867 7.9537 7.9537 8.1740 8.1740 8.4248 8.4248 12.1002 12.1002 13.6718 13.6718 13.9307 13.9307 14.3541 14.3541 k = 0.1562 0.0986 0.9371 ( 3196 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2182 -2.2182 -2.0992 -2.0992 1.1136 1.1136 1.3904 1.3904 1.6621 1.6621 4.3289 4.3289 5.5130 5.5130 6.0037 6.0037 6.6220 6.6220 7.2682 7.2682 7.3907 7.3907 7.9730 7.9730 8.1750 8.1750 8.4238 8.4238 12.0299 12.0299 13.6707 13.6707 13.8944 13.8944 14.3524 14.3524 k = 0.1719 0.1084 0.9371 ( 3192 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2173 -2.2173 -2.1007 -2.1007 1.1173 1.1173 1.4052 1.4052 1.6466 1.6466 4.3048 4.3048 5.5252 5.5252 6.0047 6.0047 6.6344 6.6344 7.2656 7.2656 7.3947 7.3947 7.9931 7.9931 8.1731 8.1731 8.4241 8.4241 11.9663 11.9663 13.6708 13.6708 13.8609 13.8609 14.3509 14.3509 k = 0.1875 0.1183 0.9371 ( 3198 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2165 -2.2165 -2.1020 -2.1020 1.1205 1.1205 1.4199 1.4199 1.6313 1.6313 4.2842 4.2842 5.5352 5.5352 6.0056 6.0056 6.6453 6.6453 7.2629 7.2629 7.3983 7.3983 8.0133 8.0133 8.1683 8.1683 8.4254 8.4254 11.9115 11.9115 13.6723 13.6723 13.8309 13.8309 14.3497 14.3497 k = 0.2031 0.1281 0.9371 ( 3202 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2158 -2.2158 -2.1031 -2.1031 1.1232 1.1232 1.4338 1.4338 1.6169 1.6169 4.2676 4.2676 5.5431 5.5431 6.0063 6.0063 6.6543 6.6543 7.2605 7.2605 7.4014 7.4014 8.0329 8.0329 8.1609 8.1609 8.4274 8.4274 11.8670 11.8670 13.6752 13.6752 13.8051 13.8051 14.3486 14.3486 k = 0.2188 0.1380 0.9371 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2152 -2.2152 -2.1040 -2.1040 1.1252 1.1252 1.4456 1.4456 1.6047 1.6047 4.2555 4.2555 5.5486 5.5486 6.0069 6.0069 6.6610 6.6610 7.2586 7.2586 7.4037 7.4037 8.0508 8.0508 8.1518 8.1518 8.4293 8.4293 11.8342 11.8342 13.6792 13.6792 13.7845 13.7845 14.3479 14.3479 k = 0.2344 0.1479 0.9371 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2149 -2.2149 -2.1045 -2.1045 1.1264 1.1264 1.4538 1.4538 1.5963 1.5963 4.2482 4.2482 5.5520 5.5520 6.0072 6.0072 6.6651 6.6651 7.2574 7.2574 7.4052 7.4052 8.0647 8.0647 8.1431 8.1431 8.4307 8.4307 11.8142 11.8142 13.6831 13.6831 13.7704 13.7704 14.3475 14.3475 k = 0.2500 0.1577 0.9371 ( 3216 PWs) bands (ev): -17.0965 -17.0965 -4.0092 -4.0092 -2.2147 -2.2147 -2.1047 -2.1047 1.1268 1.1268 1.4567 1.4567 1.5933 1.5933 4.2457 4.2457 5.5530 5.5530 6.0073 6.0073 6.6666 6.6666 7.2570 7.2570 7.4057 7.4057 8.0706 8.0706 8.1390 8.1390 8.4312 8.4312 11.8074 11.8074 13.6851 13.6851 13.7650 13.7650 14.3473 14.3473 Writing output data file BaGe3Pt.save init_run : 2.41s CPU 13.45s WALL ( 1 calls) electrons : 482.07s CPU 488.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.52s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 481.97s CPU 487.91s WALL ( 1 calls) v_of_rho : 0.10s CPU 0.79s WALL ( 1 calls) v_h : 0.03s CPU 0.04s WALL ( 1 calls) v_xc : 0.07s CPU 0.63s WALL ( 1 calls) newd : 0.35s CPU 0.62s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.10s WALL ( 325 calls) cegterg : 449.67s CPU 452.98s WALL ( 776 calls) Called by sum_band: Called by *egterg: h_psi : 235.12s CPU 242.57s WALL ( 13148 calls) s_psi : 18.95s CPU 19.61s WALL ( 13148 calls) g_psi : 0.43s CPU 0.50s WALL ( 12047 calls) cdiaghg : 143.75s CPU 141.36s WALL ( 12372 calls) cegterg:over : 35.27s CPU 31.92s WALL ( 12047 calls) cegterg:upda : 4.59s CPU 7.62s WALL ( 12047 calls) cegterg:last : 4.58s CPU 5.47s WALL ( 2181 calls) Called by h_psi: h_psi:vloc : 196.66s CPU 203.05s WALL ( 13148 calls) h_psi:vnl : 38.30s CPU 39.00s WALL ( 13148 calls) add_vuspsi : 10.73s CPU 14.40s WALL ( 13148 calls) General routines calbec : 27.53s CPU 24.45s WALL ( 13148 calls) fft : 0.47s CPU 1.25s WALL ( 19 calls) ffts : 0.05s CPU 0.05s WALL ( 4 calls) fftw : 181.64s CPU 184.74s WALL ( 1088288 calls) interpolate : 0.24s CPU 0.31s WALL ( 4 calls) davcio : 0.03s CPU 1.62s WALL ( 650 calls) Parallel routines fft_scatter : 124.61s CPU 124.46s WALL ( 1088311 calls) PWSCF : 8m52.77s CPU 10m20.10s WALL This run was terminated on: 21:50:38 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=