Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:45:52 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: ./BeSe.save/ 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 47 19 5 1509 377 58 Max 49 20 6 1511 397 64 Sum 2299 925 265 72497 18421 2891 bravais-lattice index = 14 lattice parameter (alat) = 6.8496 a.u. unit-cell volume = 227.2335 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.849556 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Be 4.00 9.01220 Be( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 409 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 2) = ( 0.0080645 -0.0046561 0.0065847), wk = 0.0024450 k( 3) = ( 0.0161290 -0.0093121 0.0131693), wk = 0.0024450 k( 4) = ( 0.0241936 -0.0139682 0.0197540), wk = 0.0024450 k( 5) = ( 0.0322581 -0.0186242 0.0263386), wk = 0.0024450 k( 6) = ( 0.0403226 -0.0232803 0.0329232), wk = 0.0024450 k( 7) = ( 0.0483871 -0.0279363 0.0395079), wk = 0.0024450 k( 8) = ( 0.0564516 -0.0325924 0.0460925), wk = 0.0024450 k( 9) = ( 0.0645161 -0.0372484 0.0526772), wk = 0.0024450 k( 10) = ( 0.0725806 -0.0419045 0.0592619), wk = 0.0024450 k( 11) = ( 0.0806452 -0.0465605 0.0658465), wk = 0.0024450 k( 12) = ( 0.0887097 -0.0512166 0.0724312), wk = 0.0024450 k( 13) = ( 0.0967742 -0.0558726 0.0790158), wk = 0.0024450 k( 14) = ( 0.1048387 -0.0605287 0.0856004), wk = 0.0024450 k( 15) = ( 0.1129032 -0.0651847 0.0921851), wk = 0.0024450 k( 16) = ( 0.1209677 -0.0698408 0.0987697), wk = 0.0024450 k( 17) = ( 0.1290323 -0.0744968 0.1053544), wk = 0.0024450 k( 18) = ( 0.1370968 -0.0791529 0.1119390), wk = 0.0024450 k( 19) = ( 0.1451613 -0.0838089 0.1185237), wk = 0.0024450 k( 20) = ( 0.1532258 -0.0884650 0.1251083), wk = 0.0024450 k( 21) = ( 0.1612903 -0.0931210 0.1316930), wk = 0.0024450 k( 22) = ( 0.1693548 -0.0977771 0.1382776), wk = 0.0024450 k( 23) = ( 0.1774194 -0.1024331 0.1448623), wk = 0.0024450 k( 24) = ( 0.1854839 -0.1070892 0.1514469), wk = 0.0024450 k( 25) = ( 0.1935484 -0.1117452 0.1580316), wk = 0.0024450 k( 26) = ( 0.2016129 -0.1164013 0.1646162), wk = 0.0024450 k( 27) = ( 0.2096774 -0.1210573 0.1712009), wk = 0.0024450 k( 28) = ( 0.2177419 -0.1257134 0.1777855), wk = 0.0024450 k( 29) = ( 0.2258064 -0.1303694 0.1843702), wk = 0.0024450 k( 30) = ( 0.2338710 -0.1350255 0.1909548), wk = 0.0024450 k( 31) = ( 0.2419355 -0.1396815 0.1975395), wk = 0.0024450 k( 32) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0024450 k( 33) = ( 0.2580645 -0.1489936 0.2107088), wk = 0.0024450 k( 34) = ( 0.2661290 -0.1536497 0.2172934), wk = 0.0024450 k( 35) = ( 0.2741936 -0.1583057 0.2238781), wk = 0.0024450 k( 36) = ( 0.2822581 -0.1629618 0.2304627), wk = 0.0024450 k( 37) = ( 0.2903226 -0.1676178 0.2370474), wk = 0.0024450 k( 38) = ( 0.2983871 -0.1722739 0.2436320), wk = 0.0024450 k( 39) = ( 0.3064516 -0.1769299 0.2502167), wk = 0.0024450 k( 40) = ( 0.3145161 -0.1815860 0.2568013), wk = 0.0024450 k( 41) = ( 0.3225807 -0.1862420 0.2633860), wk = 0.0024450 k( 42) = ( 0.3306452 -0.1908981 0.2699706), wk = 0.0024450 k( 43) = ( 0.3387097 -0.1955541 0.2765553), wk = 0.0024450 k( 44) = ( 0.3467742 -0.2002102 0.2831399), wk = 0.0024450 k( 45) = ( 0.3548387 -0.2048662 0.2897246), wk = 0.0024450 k( 46) = ( 0.3629032 -0.2095223 0.2963092), wk = 0.0024450 k( 47) = ( 0.3709677 -0.2141783 0.3028939), wk = 0.0024450 k( 48) = ( 0.3790323 -0.2188344 0.3094785), wk = 0.0024450 k( 49) = ( 0.3870968 -0.2234904 0.3160632), wk = 0.0024450 k( 50) = ( 0.3951613 -0.2281465 0.3226478), wk = 0.0024450 k( 51) = ( 0.4032258 -0.2328025 0.3292325), wk = 0.0024450 k( 52) = ( 0.4112903 -0.2374586 0.3358171), wk = 0.0024450 k( 53) = ( 0.4193548 -0.2421146 0.3424018), wk = 0.0024450 k( 54) = ( 0.4274193 -0.2467707 0.3489864), wk = 0.0024450 k( 55) = ( 0.4354839 -0.2514267 0.3555711), wk = 0.0024450 k( 56) = ( 0.4435484 -0.2560828 0.3621557), wk = 0.0024450 k( 57) = ( 0.4516129 -0.2607388 0.3687404), wk = 0.0024450 k( 58) = ( 0.4596774 -0.2653949 0.3753250), wk = 0.0024450 k( 59) = ( 0.4677419 -0.2700509 0.3819097), wk = 0.0024450 k( 60) = ( 0.4758064 -0.2747070 0.3884943), wk = 0.0024450 k( 61) = ( 0.4838710 -0.2793630 0.3950790), wk = 0.0024450 k( 62) = ( 0.4919355 -0.2840191 0.4016636), wk = 0.0024450 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 k( 64) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 k( 65) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024450 k( 66) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024450 k( 67) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024450 k( 68) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024450 k( 69) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024450 k( 70) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024450 k( 71) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024450 k( 72) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024450 k( 73) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024450 k( 74) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024450 k( 75) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024450 k( 76) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024450 k( 77) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024450 k( 78) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024450 k( 79) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024450 k( 80) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024450 k( 81) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024450 k( 82) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024450 k( 83) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024450 k( 84) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024450 k( 85) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024450 k( 86) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024450 k( 87) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024450 k( 88) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024450 k( 89) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024450 k( 90) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024450 k( 91) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024450 k( 92) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024450 k( 93) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024450 k( 94) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024450 k( 95) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024450 k( 96) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024450 k( 97) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024450 k( 98) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024450 k( 99) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024450 k( 100) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024450 k( 101) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024450 k( 102) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024450 k( 103) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024450 k( 104) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024450 k( 105) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024450 k( 106) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024450 k( 107) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024450 k( 108) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024450 k( 109) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024450 k( 110) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024450 k( 111) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024450 k( 112) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024450 k( 113) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024450 k( 114) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024450 k( 115) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024450 k( 116) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024450 k( 117) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024450 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 119) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 120) = ( 0.3693182 0.2132260 0.6030941), wk = 0.0024450 k( 121) = ( 0.3636364 0.2099456 0.5938157), wk = 0.0024450 k( 122) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0024450 k( 123) = ( 0.3522727 0.2033848 0.5752589), wk = 0.0024450 k( 124) = ( 0.3465909 0.2001044 0.5659806), wk = 0.0024450 k( 125) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0024450 k( 126) = ( 0.3352273 0.1935436 0.5474239), wk = 0.0024450 k( 127) = ( 0.3295455 0.1902632 0.5381455), wk = 0.0024450 k( 128) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0024450 k( 129) = ( 0.3181818 0.1837024 0.5195887), wk = 0.0024450 k( 130) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0024450 k( 131) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0024450 k( 132) = ( 0.3011364 0.1738612 0.4917536), wk = 0.0024450 k( 133) = ( 0.2954545 0.1705808 0.4824752), wk = 0.0024450 k( 134) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0024450 k( 135) = ( 0.2840909 0.1640200 0.4639185), wk = 0.0024450 k( 136) = ( 0.2784091 0.1607396 0.4546401), wk = 0.0024450 k( 137) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0024450 k( 138) = ( 0.2670455 0.1541788 0.4360834), wk = 0.0024450 k( 139) = ( 0.2613636 0.1508984 0.4268050), wk = 0.0024450 k( 140) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0024450 k( 141) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0024450 k( 142) = ( 0.2443182 0.1410572 0.3989699), wk = 0.0024450 k( 143) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0024450 k( 144) = ( 0.2329546 0.1344964 0.3804132), wk = 0.0024450 k( 145) = ( 0.2272727 0.1312160 0.3711348), wk = 0.0024450 k( 146) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0024450 k( 147) = ( 0.2159091 0.1246552 0.3525781), wk = 0.0024450 k( 148) = ( 0.2102273 0.1213748 0.3432997), wk = 0.0024450 k( 149) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0024450 k( 150) = ( 0.1988636 0.1148140 0.3247430), wk = 0.0024450 k( 151) = ( 0.1931818 0.1115336 0.3154646), wk = 0.0024450 k( 152) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0024450 k( 153) = ( 0.1818182 0.1049728 0.2969078), wk = 0.0024450 k( 154) = ( 0.1761364 0.1016924 0.2876295), wk = 0.0024450 k( 155) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0024450 k( 156) = ( 0.1647727 0.0951316 0.2690727), wk = 0.0024450 k( 157) = ( 0.1590909 0.0918512 0.2597944), wk = 0.0024450 k( 158) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0024450 k( 159) = ( 0.1477273 0.0852904 0.2412376), wk = 0.0024450 k( 160) = ( 0.1420454 0.0820100 0.2319593), wk = 0.0024450 k( 161) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0024450 k( 162) = ( 0.1306818 0.0754492 0.2134025), wk = 0.0024450 k( 163) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0024450 k( 164) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0024450 k( 165) = ( 0.1136364 0.0656080 0.1855674), wk = 0.0024450 k( 166) = ( 0.1079545 0.0623276 0.1762890), wk = 0.0024450 k( 167) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0024450 k( 168) = ( 0.0965909 0.0557668 0.1577323), wk = 0.0024450 k( 169) = ( 0.0909091 0.0524864 0.1484539), wk = 0.0024450 k( 170) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0024450 k( 171) = ( 0.0795455 0.0459256 0.1298972), wk = 0.0024450 k( 172) = ( 0.0738636 0.0426452 0.1206188), wk = 0.0024450 k( 173) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0024450 k( 174) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0024450 k( 175) = ( 0.0568182 0.0328040 0.0927837), wk = 0.0024450 k( 176) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0024450 k( 177) = ( 0.0454546 0.0262432 0.0742270), wk = 0.0024450 k( 178) = ( 0.0397727 0.0229628 0.0649486), wk = 0.0024450 k( 179) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0024450 k( 180) = ( 0.0284091 0.0164020 0.0463918), wk = 0.0024450 k( 181) = ( 0.0227273 0.0131216 0.0371135), wk = 0.0024450 k( 182) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0024450 k( 183) = ( 0.0113636 0.0065608 0.0185567), wk = 0.0024450 k( 184) = ( 0.0056818 0.0032804 0.0092784), wk = 0.0024450 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 187) = ( 0.0092593 0.0053458 0.0037801), wk = 0.0024450 k( 188) = ( 0.0185185 0.0106917 0.0075602), wk = 0.0024450 k( 189) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0024450 k( 190) = ( 0.0370370 0.0213833 0.0151203), wk = 0.0024450 k( 191) = ( 0.0462963 0.0267292 0.0189004), wk = 0.0024450 k( 192) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0024450 k( 193) = ( 0.0648148 0.0374208 0.0264605), wk = 0.0024450 k( 194) = ( 0.0740741 0.0427667 0.0302406), wk = 0.0024450 k( 195) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0024450 k( 196) = ( 0.0925926 0.0534584 0.0378008), wk = 0.0024450 k( 197) = ( 0.1018518 0.0588042 0.0415808), wk = 0.0024450 k( 198) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0024450 k( 199) = ( 0.1203704 0.0694959 0.0491410), wk = 0.0024450 k( 200) = ( 0.1296296 0.0748417 0.0529211), wk = 0.0024450 k( 201) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0024450 k( 202) = ( 0.1481482 0.0855334 0.0604812), wk = 0.0024450 k( 203) = ( 0.1574074 0.0908792 0.0642613), wk = 0.0024450 k( 204) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0024450 k( 205) = ( 0.1759259 0.1015709 0.0718215), wk = 0.0024450 k( 206) = ( 0.1851852 0.1069167 0.0756015), wk = 0.0024450 k( 207) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0024450 k( 208) = ( 0.2037037 0.1176084 0.0831617), wk = 0.0024450 k( 209) = ( 0.2129630 0.1229542 0.0869418), wk = 0.0024450 k( 210) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0024450 k( 211) = ( 0.2314815 0.1336459 0.0945019), wk = 0.0024450 k( 212) = ( 0.2407407 0.1389917 0.0982820), wk = 0.0024450 k( 213) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0024450 k( 214) = ( 0.2592593 0.1496834 0.1058421), wk = 0.0024450 k( 215) = ( 0.2685185 0.1550292 0.1096222), wk = 0.0024450 k( 216) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0024450 k( 217) = ( 0.2870370 0.1657209 0.1171824), wk = 0.0024450 k( 218) = ( 0.2962963 0.1710667 0.1209625), wk = 0.0024450 k( 219) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0024450 k( 220) = ( 0.3148148 0.1817584 0.1285226), wk = 0.0024450 k( 221) = ( 0.3240741 0.1871043 0.1323027), wk = 0.0024450 k( 222) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0024450 k( 223) = ( 0.3425926 0.1977959 0.1398628), wk = 0.0024450 k( 224) = ( 0.3518519 0.2031418 0.1436429), wk = 0.0024450 k( 225) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0024450 k( 226) = ( 0.3703704 0.2138334 0.1512031), wk = 0.0024450 k( 227) = ( 0.3796296 0.2191793 0.1549831), wk = 0.0024450 k( 228) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0024450 k( 229) = ( 0.3981481 0.2298709 0.1625433), wk = 0.0024450 k( 230) = ( 0.4074074 0.2352168 0.1663234), wk = 0.0024450 k( 231) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0024450 k( 232) = ( 0.4259259 0.2459085 0.1738835), wk = 0.0024450 k( 233) = ( 0.4351852 0.2512543 0.1776636), wk = 0.0024450 k( 234) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0024450 k( 235) = ( 0.4537037 0.2619460 0.1852238), wk = 0.0024450 k( 236) = ( 0.4629630 0.2672918 0.1890038), wk = 0.0024450 k( 237) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0024450 k( 238) = ( 0.4814815 0.2779835 0.1965640), wk = 0.0024450 k( 239) = ( 0.4907407 0.2833293 0.2003441), wk = 0.0024450 k( 240) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 241) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 242) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024450 k( 243) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024450 k( 244) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024450 k( 245) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024450 k( 246) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024450 k( 247) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024450 k( 248) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024450 k( 249) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024450 k( 250) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024450 k( 251) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024450 k( 252) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024450 k( 253) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024450 k( 254) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024450 k( 255) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024450 k( 256) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024450 k( 257) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024450 k( 258) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024450 k( 259) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024450 k( 260) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024450 k( 261) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024450 k( 262) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024450 k( 263) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024450 k( 264) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024450 k( 265) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024450 k( 266) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024450 k( 267) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024450 k( 268) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024450 k( 269) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024450 k( 270) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024450 k( 271) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024450 k( 272) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024450 k( 273) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024450 k( 274) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024450 k( 275) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024450 k( 276) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024450 k( 277) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024450 k( 278) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024450 k( 279) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 280) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 281) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024450 k( 282) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024450 k( 283) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024450 k( 284) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024450 k( 285) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024450 k( 286) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024450 k( 287) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024450 k( 288) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024450 k( 289) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024450 k( 290) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024450 k( 291) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024450 k( 292) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024450 k( 293) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024450 k( 294) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024450 k( 295) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024450 k( 296) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024450 k( 297) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024450 k( 298) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024450 k( 299) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024450 k( 300) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024450 k( 301) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024450 k( 302) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024450 k( 303) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024450 k( 304) = ( 0.5000000 0.0065608 0.6030941), wk = 0.0024450 k( 305) = ( 0.5000000 0.0131216 0.5938157), wk = 0.0024450 k( 306) = ( 0.5000000 0.0196824 0.5845373), wk = 0.0024450 k( 307) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0024450 k( 308) = ( 0.5000000 0.0328040 0.5659806), wk = 0.0024450 k( 309) = ( 0.5000000 0.0393648 0.5567022), wk = 0.0024450 k( 310) = ( 0.5000000 0.0459256 0.5474238), wk = 0.0024450 k( 311) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0024450 k( 312) = ( 0.5000000 0.0590472 0.5288671), wk = 0.0024450 k( 313) = ( 0.5000000 0.0656080 0.5195887), wk = 0.0024450 k( 314) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0024450 k( 315) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0024450 k( 316) = ( 0.5000000 0.0852904 0.4917536), wk = 0.0024450 k( 317) = ( 0.5000000 0.0918512 0.4824753), wk = 0.0024450 k( 318) = ( 0.5000000 0.0984120 0.4731969), wk = 0.0024450 k( 319) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0024450 k( 320) = ( 0.5000000 0.1115336 0.4546401), wk = 0.0024450 k( 321) = ( 0.5000000 0.1180944 0.4453618), wk = 0.0024450 k( 322) = ( 0.5000000 0.1246552 0.4360834), wk = 0.0024450 k( 323) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0024450 k( 324) = ( 0.5000000 0.1377768 0.4175267), wk = 0.0024450 k( 325) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0024450 k( 326) = ( 0.5000000 0.1508984 0.3989699), wk = 0.0024450 k( 327) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0024450 k( 328) = ( 0.5000000 0.1640200 0.3804132), wk = 0.0024450 k( 329) = ( 0.5000000 0.1705808 0.3711348), wk = 0.0024450 k( 330) = ( 0.5000000 0.1771416 0.3618564), wk = 0.0024450 k( 331) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0024450 k( 332) = ( 0.5000000 0.1902632 0.3432997), wk = 0.0024450 k( 333) = ( 0.5000000 0.1968240 0.3340213), wk = 0.0024450 k( 334) = ( 0.5000000 0.2033847 0.3247430), wk = 0.0024450 k( 335) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0024450 k( 336) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0024450 k( 337) = ( 0.5000000 0.2230672 0.2969078), wk = 0.0024450 k( 338) = ( 0.5000000 0.2296280 0.2876295), wk = 0.0024450 k( 339) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0024450 k( 340) = ( 0.5000000 0.2427495 0.2690727), wk = 0.0024450 k( 341) = ( 0.5000000 0.2493103 0.2597944), wk = 0.0024450 k( 342) = ( 0.5000000 0.2558711 0.2505160), wk = 0.0024450 k( 343) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0024450 k( 344) = ( 0.5000000 0.2689927 0.2319592), wk = 0.0024450 k( 345) = ( 0.5000000 0.2755535 0.2226809), wk = 0.0024450 k( 346) = ( 0.5000000 0.2821143 0.2134025), wk = 0.0024450 k( 347) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 348) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024450 k( 349) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024450 k( 350) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024450 k( 351) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024450 k( 352) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024450 k( 353) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024450 k( 354) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024450 k( 355) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024450 k( 356) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024450 k( 357) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024450 k( 358) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024450 k( 359) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024450 k( 360) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024450 k( 361) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024450 k( 362) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024450 k( 363) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024450 k( 364) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024450 k( 365) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024450 k( 366) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024450 k( 367) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024450 k( 368) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024450 k( 369) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024450 k( 370) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024450 k( 371) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024450 k( 372) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024450 k( 373) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024450 k( 374) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024450 k( 375) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024450 k( 376) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024450 k( 377) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024450 k( 378) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024450 k( 379) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024450 k( 380) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024450 k( 381) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024450 k( 382) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024450 k( 383) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024450 k( 384) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024450 k( 385) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024450 k( 386) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024450 k( 387) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024450 k( 388) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024450 k( 389) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024450 k( 390) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024450 k( 391) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024450 k( 392) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024450 k( 393) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024450 k( 394) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024450 k( 395) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024450 k( 396) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024450 k( 397) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024450 k( 398) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024450 k( 399) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024450 k( 400) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024450 k( 401) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024450 k( 402) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024450 k( 403) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024450 k( 404) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024450 k( 405) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024450 k( 406) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024450 k( 407) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024450 k( 408) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024450 k( 409) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024450 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 2) = ( 0.0080645 0.0000000 0.0080645), wk = 0.0024450 k( 3) = ( 0.0161290 0.0000000 0.0161290), wk = 0.0024450 k( 4) = ( 0.0241936 0.0000000 0.0241936), wk = 0.0024450 k( 5) = ( 0.0322581 0.0000000 0.0322581), wk = 0.0024450 k( 6) = ( 0.0403226 0.0000000 0.0403226), wk = 0.0024450 k( 7) = ( 0.0483871 0.0000000 0.0483871), wk = 0.0024450 k( 8) = ( 0.0564516 0.0000000 0.0564516), wk = 0.0024450 k( 9) = ( 0.0645161 0.0000000 0.0645161), wk = 0.0024450 k( 10) = ( 0.0725806 0.0000000 0.0725806), wk = 0.0024450 k( 11) = ( 0.0806452 0.0000000 0.0806452), wk = 0.0024450 k( 12) = ( 0.0887097 -0.0000000 0.0887097), wk = 0.0024450 k( 13) = ( 0.0967742 0.0000000 0.0967742), wk = 0.0024450 k( 14) = ( 0.1048387 0.0000000 0.1048387), wk = 0.0024450 k( 15) = ( 0.1129032 -0.0000000 0.1129032), wk = 0.0024450 k( 16) = ( 0.1209677 -0.0000000 0.1209677), wk = 0.0024450 k( 17) = ( 0.1290323 0.0000000 0.1290323), wk = 0.0024450 k( 18) = ( 0.1370968 0.0000000 0.1370968), wk = 0.0024450 k( 19) = ( 0.1451613 -0.0000000 0.1451613), wk = 0.0024450 k( 20) = ( 0.1532258 -0.0000000 0.1532258), wk = 0.0024450 k( 21) = ( 0.1612903 0.0000000 0.1612903), wk = 0.0024450 k( 22) = ( 0.1693548 -0.0000000 0.1693548), wk = 0.0024450 k( 23) = ( 0.1774194 0.0000000 0.1774194), wk = 0.0024450 k( 24) = ( 0.1854839 -0.0000000 0.1854839), wk = 0.0024450 k( 25) = ( 0.1935484 0.0000000 0.1935484), wk = 0.0024450 k( 26) = ( 0.2016129 0.0000000 0.2016129), wk = 0.0024450 k( 27) = ( 0.2096774 0.0000000 0.2096774), wk = 0.0024450 k( 28) = ( 0.2177419 -0.0000000 0.2177419), wk = 0.0024450 k( 29) = ( 0.2258064 0.0000000 0.2258065), wk = 0.0024450 k( 30) = ( 0.2338710 0.0000000 0.2338710), wk = 0.0024450 k( 31) = ( 0.2419355 -0.0000000 0.2419355), wk = 0.0024450 k( 32) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0024450 k( 33) = ( 0.2580645 0.0000000 0.2580645), wk = 0.0024450 k( 34) = ( 0.2661290 0.0000000 0.2661290), wk = 0.0024450 k( 35) = ( 0.2741936 -0.0000000 0.2741936), wk = 0.0024450 k( 36) = ( 0.2822581 -0.0000000 0.2822581), wk = 0.0024450 k( 37) = ( 0.2903226 -0.0000000 0.2903226), wk = 0.0024450 k( 38) = ( 0.2983871 0.0000000 0.2983871), wk = 0.0024450 k( 39) = ( 0.3064516 0.0000000 0.3064516), wk = 0.0024450 k( 40) = ( 0.3145161 0.0000000 0.3145161), wk = 0.0024450 k( 41) = ( 0.3225807 -0.0000000 0.3225807), wk = 0.0024450 k( 42) = ( 0.3306452 -0.0000000 0.3306452), wk = 0.0024450 k( 43) = ( 0.3387097 -0.0000000 0.3387097), wk = 0.0024450 k( 44) = ( 0.3467742 -0.0000000 0.3467742), wk = 0.0024450 k( 45) = ( 0.3548387 -0.0000000 0.3548387), wk = 0.0024450 k( 46) = ( 0.3629032 0.0000000 0.3629032), wk = 0.0024450 k( 47) = ( 0.3709677 -0.0000000 0.3709677), wk = 0.0024450 k( 48) = ( 0.3790323 0.0000000 0.3790323), wk = 0.0024450 k( 49) = ( 0.3870968 0.0000000 0.3870968), wk = 0.0024450 k( 50) = ( 0.3951613 0.0000000 0.3951613), wk = 0.0024450 k( 51) = ( 0.4032258 0.0000000 0.4032258), wk = 0.0024450 k( 52) = ( 0.4112903 0.0000000 0.4112903), wk = 0.0024450 k( 53) = ( 0.4193548 0.0000000 0.4193548), wk = 0.0024450 k( 54) = ( 0.4274193 0.0000000 0.4274193), wk = 0.0024450 k( 55) = ( 0.4354839 0.0000000 0.4354839), wk = 0.0024450 k( 56) = ( 0.4435484 -0.0000000 0.4435484), wk = 0.0024450 k( 57) = ( 0.4516129 0.0000000 0.4516129), wk = 0.0024450 k( 58) = ( 0.4596774 -0.0000000 0.4596774), wk = 0.0024450 k( 59) = ( 0.4677419 0.0000000 0.4677419), wk = 0.0024450 k( 60) = ( 0.4758064 -0.0000000 0.4758065), wk = 0.0024450 k( 61) = ( 0.4838710 0.0000000 0.4838710), wk = 0.0024450 k( 62) = ( 0.4919355 -0.0000000 0.4919355), wk = 0.0024450 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 k( 64) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 k( 65) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024450 k( 66) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024450 k( 67) = ( 0.5000000 0.0241935 0.5241936), wk = 0.0024450 k( 68) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024450 k( 69) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024450 k( 70) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024450 k( 71) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024450 k( 72) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024450 k( 73) = ( 0.5000000 0.0725806 0.5725807), wk = 0.0024450 k( 74) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024450 k( 75) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024450 k( 76) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024450 k( 77) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024450 k( 78) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024450 k( 79) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024450 k( 80) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024450 k( 81) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024450 k( 82) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024450 k( 83) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024450 k( 84) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024450 k( 85) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024450 k( 86) = ( 0.5000000 0.1774194 0.6774194), wk = 0.0024450 k( 87) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024450 k( 88) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024450 k( 89) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024450 k( 90) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024450 k( 91) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024450 k( 92) = ( 0.5000000 0.2258064 0.7258064), wk = 0.0024450 k( 93) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024450 k( 94) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024450 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 96) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 97) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024450 k( 98) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024450 k( 99) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024450 k( 100) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024450 k( 101) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024450 k( 102) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024450 k( 103) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024450 k( 104) = ( 0.4545455 0.2954546 0.7500000), wk = 0.0024450 k( 105) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024450 k( 106) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024450 k( 107) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024450 k( 108) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024450 k( 109) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024450 k( 110) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024450 k( 111) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024450 k( 112) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024450 k( 113) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024450 k( 114) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024450 k( 115) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024450 k( 116) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024450 k( 117) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024450 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 119) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 120) = ( 0.3693182 0.3693182 0.7386364), wk = 0.0024450 k( 121) = ( 0.3636364 0.3636364 0.7272727), wk = 0.0024450 k( 122) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0024450 k( 123) = ( 0.3522727 0.3522727 0.7045455), wk = 0.0024450 k( 124) = ( 0.3465909 0.3465909 0.6931818), wk = 0.0024450 k( 125) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0024450 k( 126) = ( 0.3352273 0.3352273 0.6704546), wk = 0.0024450 k( 127) = ( 0.3295455 0.3295455 0.6590909), wk = 0.0024450 k( 128) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0024450 k( 129) = ( 0.3181818 0.3181818 0.6363636), wk = 0.0024450 k( 130) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0024450 k( 131) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0024450 k( 132) = ( 0.3011364 0.3011364 0.6022727), wk = 0.0024450 k( 133) = ( 0.2954545 0.2954545 0.5909091), wk = 0.0024450 k( 134) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0024450 k( 135) = ( 0.2840909 0.2840909 0.5681818), wk = 0.0024450 k( 136) = ( 0.2784091 0.2784091 0.5568182), wk = 0.0024450 k( 137) = ( 0.2727273 0.2727273 0.5454546), wk = 0.0024450 k( 138) = ( 0.2670455 0.2670455 0.5340909), wk = 0.0024450 k( 139) = ( 0.2613636 0.2613636 0.5227273), wk = 0.0024450 k( 140) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0024450 k( 141) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0024450 k( 142) = ( 0.2443182 0.2443182 0.4886364), wk = 0.0024450 k( 143) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0024450 k( 144) = ( 0.2329546 0.2329546 0.4659091), wk = 0.0024450 k( 145) = ( 0.2272727 0.2272727 0.4545455), wk = 0.0024450 k( 146) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0024450 k( 147) = ( 0.2159091 0.2159091 0.4318182), wk = 0.0024450 k( 148) = ( 0.2102273 0.2102273 0.4204545), wk = 0.0024450 k( 149) = ( 0.2045454 0.2045455 0.4090909), wk = 0.0024450 k( 150) = ( 0.1988636 0.1988636 0.3977273), wk = 0.0024450 k( 151) = ( 0.1931818 0.1931818 0.3863636), wk = 0.0024450 k( 152) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0024450 k( 153) = ( 0.1818182 0.1818182 0.3636364), wk = 0.0024450 k( 154) = ( 0.1761364 0.1761364 0.3522727), wk = 0.0024450 k( 155) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0024450 k( 156) = ( 0.1647727 0.1647727 0.3295455), wk = 0.0024450 k( 157) = ( 0.1590909 0.1590909 0.3181818), wk = 0.0024450 k( 158) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0024450 k( 159) = ( 0.1477273 0.1477273 0.2954545), wk = 0.0024450 k( 160) = ( 0.1420454 0.1420454 0.2840909), wk = 0.0024450 k( 161) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0024450 k( 162) = ( 0.1306818 0.1306818 0.2613636), wk = 0.0024450 k( 163) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0024450 k( 164) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0024450 k( 165) = ( 0.1136364 0.1136364 0.2272727), wk = 0.0024450 k( 166) = ( 0.1079545 0.1079546 0.2159091), wk = 0.0024450 k( 167) = ( 0.1022727 0.1022727 0.2045455), wk = 0.0024450 k( 168) = ( 0.0965909 0.0965909 0.1931818), wk = 0.0024450 k( 169) = ( 0.0909091 0.0909091 0.1818182), wk = 0.0024450 k( 170) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0024450 k( 171) = ( 0.0795455 0.0795455 0.1590909), wk = 0.0024450 k( 172) = ( 0.0738636 0.0738636 0.1477273), wk = 0.0024450 k( 173) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0024450 k( 174) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0024450 k( 175) = ( 0.0568182 0.0568182 0.1136364), wk = 0.0024450 k( 176) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0024450 k( 177) = ( 0.0454546 0.0454546 0.0909091), wk = 0.0024450 k( 178) = ( 0.0397727 0.0397727 0.0795455), wk = 0.0024450 k( 179) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0024450 k( 180) = ( 0.0284091 0.0284091 0.0568182), wk = 0.0024450 k( 181) = ( 0.0227273 0.0227273 0.0454546), wk = 0.0024450 k( 182) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0024450 k( 183) = ( 0.0113636 0.0113636 0.0227273), wk = 0.0024450 k( 184) = ( 0.0056818 0.0056818 0.0113636), wk = 0.0024450 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 186) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024450 k( 187) = ( 0.0092593 0.0092593 0.0092593), wk = 0.0024450 k( 188) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0024450 k( 189) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0024450 k( 190) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0024450 k( 191) = ( 0.0462963 0.0462963 0.0462963), wk = 0.0024450 k( 192) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0024450 k( 193) = ( 0.0648148 0.0648148 0.0648148), wk = 0.0024450 k( 194) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0024450 k( 195) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0024450 k( 196) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0024450 k( 197) = ( 0.1018518 0.1018519 0.1018518), wk = 0.0024450 k( 198) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0024450 k( 199) = ( 0.1203704 0.1203704 0.1203704), wk = 0.0024450 k( 200) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0024450 k( 201) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0024450 k( 202) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0024450 k( 203) = ( 0.1574074 0.1574074 0.1574074), wk = 0.0024450 k( 204) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024450 k( 205) = ( 0.1759259 0.1759259 0.1759259), wk = 0.0024450 k( 206) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0024450 k( 207) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0024450 k( 208) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0024450 k( 209) = ( 0.2129630 0.2129630 0.2129630), wk = 0.0024450 k( 210) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0024450 k( 211) = ( 0.2314815 0.2314815 0.2314815), wk = 0.0024450 k( 212) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0024450 k( 213) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0024450 k( 214) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0024450 k( 215) = ( 0.2685185 0.2685185 0.2685185), wk = 0.0024450 k( 216) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0024450 k( 217) = ( 0.2870370 0.2870370 0.2870370), wk = 0.0024450 k( 218) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0024450 k( 219) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0024450 k( 220) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0024450 k( 221) = ( 0.3240741 0.3240741 0.3240741), wk = 0.0024450 k( 222) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024450 k( 223) = ( 0.3425926 0.3425926 0.3425926), wk = 0.0024450 k( 224) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0024450 k( 225) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0024450 k( 226) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0024450 k( 227) = ( 0.3796296 0.3796296 0.3796296), wk = 0.0024450 k( 228) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0024450 k( 229) = ( 0.3981481 0.3981482 0.3981481), wk = 0.0024450 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0024450 k( 231) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0024450 k( 232) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0024450 k( 233) = ( 0.4351852 0.4351852 0.4351852), wk = 0.0024450 k( 234) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0024450 k( 235) = ( 0.4537037 0.4537037 0.4537037), wk = 0.0024450 k( 236) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0024450 k( 237) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0024450 k( 238) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0024450 k( 239) = ( 0.4907407 0.4907407 0.4907407), wk = 0.0024450 k( 240) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 241) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 242) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024450 k( 243) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024450 k( 244) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024450 k( 245) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024450 k( 246) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024450 k( 247) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024450 k( 248) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024450 k( 249) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024450 k( 250) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024450 k( 251) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024450 k( 252) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024450 k( 253) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024450 k( 254) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024450 k( 255) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024450 k( 256) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024450 k( 257) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024450 k( 258) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024450 k( 259) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024450 k( 260) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024450 k( 261) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024450 k( 262) = ( 0.5690789 0.3618421 0.5690789), wk = 0.0024450 k( 263) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024450 k( 264) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024450 k( 265) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024450 k( 266) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024450 k( 267) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024450 k( 268) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024450 k( 269) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024450 k( 270) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024450 k( 271) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024450 k( 272) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024450 k( 273) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024450 k( 274) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024450 k( 275) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024450 k( 276) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024450 k( 277) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0024450 k( 278) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024450 k( 279) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 280) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 281) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024450 k( 282) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024450 k( 283) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024450 k( 284) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024450 k( 285) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024450 k( 286) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024450 k( 287) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024450 k( 288) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0024450 k( 289) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024450 k( 290) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024450 k( 291) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024450 k( 292) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024450 k( 293) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024450 k( 294) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024450 k( 295) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024450 k( 296) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024450 k( 297) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024450 k( 298) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024450 k( 299) = ( 0.5170455 0.2500000 0.7329545), wk = 0.0024450 k( 300) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024450 k( 301) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024450 k( 302) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 303) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024450 k( 304) = ( 0.5000000 0.2556818 0.7443182), wk = 0.0024450 k( 305) = ( 0.5000000 0.2613636 0.7386364), wk = 0.0024450 k( 306) = ( 0.5000000 0.2670455 0.7329545), wk = 0.0024450 k( 307) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0024450 k( 308) = ( 0.5000000 0.2784091 0.7215909), wk = 0.0024450 k( 309) = ( 0.5000000 0.2840909 0.7159091), wk = 0.0024450 k( 310) = ( 0.5000000 0.2897727 0.7102273), wk = 0.0024450 k( 311) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0024450 k( 312) = ( 0.5000000 0.3011364 0.6988636), wk = 0.0024450 k( 313) = ( 0.5000000 0.3068182 0.6931818), wk = 0.0024450 k( 314) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0024450 k( 315) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0024450 k( 316) = ( 0.5000000 0.3238636 0.6761364), wk = 0.0024450 k( 317) = ( 0.5000000 0.3295455 0.6704546), wk = 0.0024450 k( 318) = ( 0.5000000 0.3352273 0.6647727), wk = 0.0024450 k( 319) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0024450 k( 320) = ( 0.5000000 0.3465909 0.6534091), wk = 0.0024450 k( 321) = ( 0.5000000 0.3522727 0.6477273), wk = 0.0024450 k( 322) = ( 0.5000000 0.3579545 0.6420455), wk = 0.0024450 k( 323) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0024450 k( 324) = ( 0.5000000 0.3693182 0.6306818), wk = 0.0024450 k( 325) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0024450 k( 326) = ( 0.5000000 0.3806818 0.6193182), wk = 0.0024450 k( 327) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0024450 k( 328) = ( 0.5000000 0.3920455 0.6079546), wk = 0.0024450 k( 329) = ( 0.5000000 0.3977273 0.6022727), wk = 0.0024450 k( 330) = ( 0.5000000 0.4034091 0.5965909), wk = 0.0024450 k( 331) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0024450 k( 332) = ( 0.5000000 0.4147727 0.5852273), wk = 0.0024450 k( 333) = ( 0.5000000 0.4204545 0.5795455), wk = 0.0024450 k( 334) = ( 0.5000000 0.4261364 0.5738636), wk = 0.0024450 k( 335) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0024450 k( 336) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0024450 k( 337) = ( 0.5000000 0.4431818 0.5568182), wk = 0.0024450 k( 338) = ( 0.5000000 0.4488636 0.5511364), wk = 0.0024450 k( 339) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0024450 k( 340) = ( 0.5000000 0.4602273 0.5397727), wk = 0.0024450 k( 341) = ( 0.5000000 0.4659091 0.5340909), wk = 0.0024450 k( 342) = ( 0.5000000 0.4715909 0.5284091), wk = 0.0024450 k( 343) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0024450 k( 344) = ( 0.5000000 0.4829545 0.5170455), wk = 0.0024450 k( 345) = ( 0.5000000 0.4886364 0.5113636), wk = 0.0024450 k( 346) = ( 0.5000000 0.4943182 0.5056818), wk = 0.0024450 k( 347) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 348) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024450 k( 349) = ( 0.4967105 0.4967105 0.5065789), wk = 0.0024450 k( 350) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024450 k( 351) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024450 k( 352) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024450 k( 353) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024450 k( 354) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024450 k( 355) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024450 k( 356) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024450 k( 357) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024450 k( 358) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024450 k( 359) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024450 k( 360) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024450 k( 361) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024450 k( 362) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024450 k( 363) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024450 k( 364) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024450 k( 365) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024450 k( 366) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0024450 k( 367) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024450 k( 368) = ( 0.4342105 0.4342105 0.6315789), wk = 0.0024450 k( 369) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024450 k( 370) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024450 k( 371) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024450 k( 372) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024450 k( 373) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024450 k( 374) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024450 k( 375) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024450 k( 376) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024450 k( 377) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024450 k( 378) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024450 k( 379) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024450 k( 380) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024450 k( 381) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024450 k( 382) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024450 k( 383) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024450 k( 384) = ( 0.3815789 0.3815790 0.7368421), wk = 0.0024450 k( 385) = ( 0.3782895 0.3782895 0.7434211), wk = 0.0024450 k( 386) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024450 k( 387) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024450 k( 388) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024450 k( 389) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024450 k( 390) = ( 0.6079545 0.2159091 0.6079546), wk = 0.0024450 k( 391) = ( 0.6022727 0.2045455 0.6022727), wk = 0.0024450 k( 392) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024450 k( 393) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024450 k( 394) = ( 0.5852273 0.1704545 0.5852273), wk = 0.0024450 k( 395) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024450 k( 396) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024450 k( 397) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024450 k( 398) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024450 k( 399) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024450 k( 400) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024450 k( 401) = ( 0.5454545 0.0909091 0.5454546), wk = 0.0024450 k( 402) = ( 0.5397727 0.0795454 0.5397727), wk = 0.0024450 k( 403) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024450 k( 404) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024450 k( 405) = ( 0.5227273 0.0454545 0.5227273), wk = 0.0024450 k( 406) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024450 k( 407) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024450 k( 408) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024450 k( 409) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024450 Dense grid: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 18421 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 108, 18) NL pseudopotentials 0.02 Mb ( 54, 28) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.00 Mb ( 464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 108, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 28, 2, 18) The potential is recalculated from file : ./BeSe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 37.6 secs Computing kpt #: 2 total cpu time spent up to now is 37.7 secs Computing kpt #: 3 total cpu time spent up to now is 37.9 secs Computing kpt #: 4 total cpu time spent up to now is 38.0 secs Computing kpt #: 5 total cpu time spent up to now is 38.2 secs Computing kpt #: 6 total cpu time spent up to now is 38.4 secs Computing kpt #: 7 total cpu time spent up to now is 38.6 secs Computing kpt #: 8 total cpu time spent up to now is 38.7 secs Computing kpt #: 9 total cpu time spent up to now is 38.9 secs Computing kpt #: 10 total cpu time spent up to now is 39.0 secs Computing kpt #: 11 total cpu time spent up to now is 39.2 secs Computing kpt #: 12 total cpu time spent up to now is 39.4 secs Computing kpt #: 13 total cpu time spent up to now is 39.5 secs Computing kpt #: 14 total cpu time spent up to now is 39.7 secs Computing kpt #: 15 total cpu time spent up to now is 39.8 secs Computing kpt #: 16 total cpu time spent up to now is 40.0 secs Computing kpt #: 17 total cpu time spent up to now is 40.2 secs Computing kpt #: 18 total cpu time spent up to now is 40.3 secs Computing kpt #: 19 total cpu time spent up to now is 40.5 secs Computing kpt #: 20 total cpu time spent up to now is 40.7 secs Computing kpt #: 21 total cpu time spent up to now is 40.8 secs Computing kpt #: 22 total cpu time spent up to now is 41.0 secs Computing kpt #: 23 total cpu time spent up to now is 41.2 secs Computing kpt #: 24 total cpu time spent up to now is 41.3 secs Computing kpt #: 25 total cpu time spent up to now is 41.5 secs Computing kpt #: 26 total cpu time spent up to now is 41.7 secs Computing kpt #: 27 total cpu time spent up to now is 41.9 secs Computing kpt #: 28 total cpu time spent up to now is 42.0 secs Computing kpt #: 29 total cpu time spent up to now is 42.2 secs Computing kpt #: 30 total cpu time spent up to now is 42.4 secs Computing kpt #: 31 total cpu time spent up to now is 42.5 secs Computing kpt #: 32 total cpu time spent up to now is 42.7 secs Computing kpt #: 33 total cpu time spent up to now is 42.9 secs Computing kpt #: 34 total cpu time spent up to now is 43.0 secs Computing kpt #: 35 total cpu time spent up to now is 43.2 secs Computing kpt #: 36 total cpu time spent up to now is 43.3 secs Computing kpt #: 37 total cpu time spent up to now is 43.5 secs Computing kpt #: 38 total cpu time spent up to now is 43.7 secs Computing kpt #: 39 total cpu time spent up to now is 43.8 secs Computing kpt #: 40 total cpu time spent up to now is 44.0 secs Computing kpt #: 41 total cpu time spent up to now is 44.2 secs Computing kpt #: 42 total cpu time spent up to now is 44.3 secs Computing kpt #: 43 total cpu time spent up to now is 44.5 secs Computing kpt #: 44 total cpu time spent up to now is 44.7 secs Computing kpt #: 45 total cpu time spent up to now is 44.8 secs Computing kpt #: 46 total cpu time spent up to now is 45.0 secs Computing kpt #: 47 total cpu time spent up to now is 45.2 secs Computing kpt #: 48 total cpu time spent up to now is 45.3 secs Computing kpt #: 49 total cpu time spent up to now is 45.5 secs Computing kpt #: 50 total cpu time spent up to now is 45.7 secs Computing kpt #: 51 total cpu time spent up to now is 45.8 secs Computing kpt #: 52 total cpu time spent up to now is 46.0 secs Computing kpt #: 53 total cpu time spent up to now is 46.2 secs Computing kpt #: 54 total cpu time spent up to now is 46.4 secs Computing kpt #: 55 total cpu time spent up to now is 46.5 secs Computing kpt #: 56 total cpu time spent up to now is 46.7 secs Computing kpt #: 57 total cpu time spent up to now is 46.9 secs Computing kpt #: 58 total cpu time spent up to now is 47.0 secs Computing kpt #: 59 total cpu time spent up to now is 47.2 secs Computing kpt #: 60 total cpu time spent up to now is 47.4 secs Computing kpt #: 61 total cpu time spent up to now is 47.6 secs Computing kpt #: 62 total cpu time spent up to now is 47.7 secs Computing kpt #: 63 total cpu time spent up to now is 47.9 secs Computing kpt #: 64 total cpu time spent up to now is 48.1 secs Computing kpt #: 65 total cpu time spent up to now is 48.2 secs Computing kpt #: 66 total cpu time spent up to now is 48.4 secs Computing kpt #: 67 total cpu time spent up to now is 48.6 secs Computing kpt #: 68 total cpu time spent up to now is 48.8 secs Computing kpt #: 69 total cpu time spent up to now is 49.4 secs Computing kpt #: 70 total cpu time spent up to now is 49.6 secs Computing kpt #: 71 total cpu time spent up to now is 49.8 secs Computing kpt #: 72 total cpu time spent up to now is 50.1 secs Computing kpt #: 73 total cpu time spent up to now is 50.3 secs Computing kpt #: 74 total cpu time spent up to now is 50.5 secs Computing kpt #: 75 total cpu time spent up to now is 50.7 secs Computing kpt #: 76 total cpu time spent up to now is 51.1 secs Computing kpt #: 77 total cpu time spent up to now is 51.4 secs Computing kpt #: 78 total cpu time spent up to now is 51.6 secs Computing kpt #: 79 total cpu time spent up to now is 51.9 secs Computing kpt #: 80 total cpu time spent up to now is 52.1 secs Computing kpt #: 81 total cpu time spent up to now is 52.4 secs Computing kpt #: 82 total cpu time spent up to now is 52.6 secs Computing kpt #: 83 total cpu time spent up to now is 52.9 secs Computing kpt #: 84 total cpu time spent up to now is 53.3 secs Computing kpt #: 85 total cpu time spent up to now is 53.5 secs Computing kpt #: 86 total cpu time spent up to now is 53.6 secs Computing kpt #: 87 total cpu time spent up to now is 53.9 secs Computing kpt #: 88 total cpu time spent up to now is 54.2 secs Computing kpt #: 89 total cpu time spent up to now is 54.4 secs Computing kpt #: 90 total cpu time spent up to now is 54.6 secs Computing kpt #: 91 total cpu time spent up to now is 54.8 secs Computing kpt #: 92 total cpu time spent up to now is 55.0 secs Computing kpt #: 93 total cpu time spent up to now is 55.1 secs Computing kpt #: 94 total cpu time spent up to now is 55.3 secs Computing kpt #: 95 total cpu time spent up to now is 55.5 secs Computing kpt #: 96 total cpu time spent up to now is 55.6 secs Computing kpt #: 97 total cpu time spent up to now is 55.8 secs Computing kpt #: 98 total cpu time spent up to now is 56.0 secs Computing kpt #: 99 total cpu time spent up to now is 56.1 secs Computing kpt #: 100 total cpu time spent up to now is 56.3 secs Computing kpt #: 101 total cpu time spent up to now is 56.5 secs Computing kpt #: 102 total cpu time spent up to now is 56.7 secs Computing kpt #: 103 total cpu time spent up to now is 56.9 secs Computing kpt #: 104 total cpu time spent up to now is 57.1 secs Computing kpt #: 105 total cpu time spent up to now is 57.4 secs Computing kpt #: 106 total cpu time spent up to now is 57.6 secs Computing kpt #: 107 total cpu time spent up to now is 57.8 secs Computing kpt #: 108 total cpu time spent up to now is 58.1 secs Computing kpt #: 109 total cpu time spent up to now is 58.4 secs Computing kpt #: 110 total cpu time spent up to now is 58.6 secs Computing kpt #: 111 total cpu time spent up to now is 59.0 secs Computing kpt #: 112 total cpu time spent up to now is 59.2 secs Computing kpt #: 113 total cpu time spent up to now is 59.5 secs Computing kpt #: 114 total cpu time spent up to now is 59.8 secs Computing kpt #: 115 total cpu time spent up to now is 60.1 secs Computing kpt #: 116 total cpu time spent up to now is 60.4 secs Computing kpt #: 117 total cpu time spent up to now is 60.8 secs Computing kpt #: 118 total cpu time spent up to now is 61.0 secs Computing kpt #: 119 total cpu time spent up to now is 61.2 secs Computing kpt #: 120 total cpu time spent up to now is 61.4 secs Computing kpt #: 121 total cpu time spent up to now is 61.6 secs Computing kpt #: 122 total cpu time spent up to now is 61.8 secs Computing kpt #: 123 total cpu time spent up to now is 62.1 secs Computing kpt #: 124 total cpu time spent up to now is 62.3 secs Computing kpt #: 125 total cpu time spent up to now is 62.7 secs Computing kpt #: 126 total cpu time spent up to now is 63.0 secs Computing kpt #: 127 total cpu time spent up to now is 63.3 secs Computing kpt #: 128 total cpu time spent up to now is 63.6 secs Computing kpt #: 129 total cpu time spent up to now is 63.9 secs Computing kpt #: 130 total cpu time spent up to now is 64.2 secs Computing kpt #: 131 total cpu time spent up to now is 64.5 secs Computing kpt #: 132 total cpu time spent up to now is 64.9 secs Computing kpt #: 133 total cpu time spent up to now is 65.2 secs Computing kpt #: 134 total cpu time spent up to now is 65.4 secs Computing kpt #: 135 total cpu time spent up to now is 65.8 secs Computing kpt #: 136 total cpu time spent up to now is 66.2 secs Computing kpt #: 137 total cpu time spent up to now is 66.4 secs Computing kpt #: 138 total cpu time spent up to now is 66.8 secs Computing kpt #: 139 total cpu time spent up to now is 66.9 secs Computing kpt #: 140 total cpu time spent up to now is 67.1 secs Computing kpt #: 141 total cpu time spent up to now is 67.6 secs Computing kpt #: 142 total cpu time spent up to now is 67.8 secs Computing kpt #: 143 total cpu time spent up to now is 68.3 secs Computing kpt #: 144 total cpu time spent up to now is 68.5 secs Computing kpt #: 145 total cpu time spent up to now is 68.7 secs Computing kpt #: 146 total cpu time spent up to now is 69.4 secs Computing kpt #: 147 total cpu time spent up to now is 69.8 secs Computing kpt #: 148 total cpu time spent up to now is 70.0 secs Computing kpt #: 149 total cpu time spent up to now is 70.4 secs Computing kpt #: 150 total cpu time spent up to now is 70.6 secs Computing kpt #: 151 total cpu time spent up to now is 70.7 secs Computing kpt #: 152 total cpu time spent up to now is 71.1 secs Computing kpt #: 153 total cpu time spent up to now is 71.2 secs Computing kpt #: 154 total cpu time spent up to now is 71.4 secs Computing kpt #: 155 total cpu time spent up to now is 71.8 secs Computing kpt #: 156 total cpu time spent up to now is 72.0 secs Computing kpt #: 157 total cpu time spent up to now is 72.1 secs Computing kpt #: 158 total cpu time spent up to now is 72.3 secs Computing kpt #: 159 total cpu time spent up to now is 72.7 secs Computing kpt #: 160 total cpu time spent up to now is 72.9 secs Computing kpt #: 161 total cpu time spent up to now is 73.2 secs Computing kpt #: 162 total cpu time spent up to now is 73.6 secs Computing kpt #: 163 total cpu time spent up to now is 73.8 secs Computing kpt #: 164 total cpu time spent up to now is 74.2 secs Computing kpt #: 165 total cpu time spent up to now is 74.5 secs Computing kpt #: 166 total cpu time spent up to now is 74.8 secs Computing kpt #: 167 total cpu time spent up to now is 75.1 secs Computing kpt #: 168 total cpu time spent up to now is 75.2 secs Computing kpt #: 169 total cpu time spent up to now is 75.5 secs Computing kpt #: 170 total cpu time spent up to now is 75.9 secs Computing kpt #: 171 total cpu time spent up to now is 76.2 secs Computing kpt #: 172 total cpu time spent up to now is 76.5 secs Computing kpt #: 173 total cpu time spent up to now is 76.6 secs Computing kpt #: 174 total cpu time spent up to now is 76.8 secs Computing kpt #: 175 total cpu time spent up to now is 76.9 secs Computing kpt #: 176 total cpu time spent up to now is 77.1 secs Computing kpt #: 177 total cpu time spent up to now is 77.2 secs Computing kpt #: 178 total cpu time spent up to now is 77.4 secs Computing kpt #: 179 total cpu time spent up to now is 77.6 secs Computing kpt #: 180 total cpu time spent up to now is 77.7 secs Computing kpt #: 181 total cpu time spent up to now is 77.9 secs Computing kpt #: 182 total cpu time spent up to now is 78.0 secs Computing kpt #: 183 total cpu time spent up to now is 78.2 secs Computing kpt #: 184 total cpu time spent up to now is 78.3 secs Computing kpt #: 185 total cpu time spent up to now is 78.5 secs Computing kpt #: 186 total cpu time spent up to now is 78.7 secs Computing kpt #: 187 total cpu time spent up to now is 79.0 secs Computing kpt #: 188 total cpu time spent up to now is 79.2 secs Computing kpt #: 189 total cpu time spent up to now is 79.4 secs Computing kpt #: 190 total cpu time spent up to now is 79.6 secs Computing kpt #: 191 total cpu time spent up to now is 79.8 secs Computing kpt #: 192 total cpu time spent up to now is 80.2 secs Computing kpt #: 193 total cpu time spent up to now is 80.4 secs Computing kpt #: 194 total cpu time spent up to now is 80.8 secs Computing kpt #: 195 total cpu time spent up to now is 81.0 secs Computing kpt #: 196 total cpu time spent up to now is 81.2 secs Computing kpt #: 197 total cpu time spent up to now is 81.5 secs Computing kpt #: 198 total cpu time spent up to now is 81.6 secs Computing kpt #: 199 total cpu time spent up to now is 81.8 secs Computing kpt #: 200 total cpu time spent up to now is 82.2 secs Computing kpt #: 201 total cpu time spent up to now is 82.5 secs Computing kpt #: 202 total cpu time spent up to now is 82.6 secs Computing kpt #: 203 total cpu time spent up to now is 82.8 secs Computing kpt #: 204 total cpu time spent up to now is 83.0 secs Computing kpt #: 205 total cpu time spent up to now is 83.2 secs Computing kpt #: 206 total cpu time spent up to now is 83.5 secs Computing kpt #: 207 total cpu time spent up to now is 83.7 secs Computing kpt #: 208 total cpu time spent up to now is 83.8 secs Computing kpt #: 209 total cpu time spent up to now is 84.0 secs Computing kpt #: 210 total cpu time spent up to now is 84.2 secs Computing kpt #: 211 total cpu time spent up to now is 84.4 secs Computing kpt #: 212 total cpu time spent up to now is 84.6 secs Computing kpt #: 213 total cpu time spent up to now is 84.7 secs Computing kpt #: 214 total cpu time spent up to now is 85.0 secs Computing kpt #: 215 total cpu time spent up to now is 85.3 secs Computing kpt #: 216 total cpu time spent up to now is 85.6 secs Computing kpt #: 217 total cpu time spent up to now is 85.9 secs Computing kpt #: 218 total cpu time spent up to now is 86.2 secs Computing kpt #: 219 total cpu time spent up to now is 86.4 secs Computing kpt #: 220 total cpu time spent up to now is 86.7 secs Computing kpt #: 221 total cpu time spent up to now is 86.9 secs Computing kpt #: 222 total cpu time spent up to now is 87.2 secs Computing kpt #: 223 total cpu time spent up to now is 87.4 secs Computing kpt #: 224 total cpu time spent up to now is 87.7 secs Computing kpt #: 225 total cpu time spent up to now is 88.0 secs Computing kpt #: 226 total cpu time spent up to now is 88.2 secs Computing kpt #: 227 total cpu time spent up to now is 88.5 secs Computing kpt #: 228 total cpu time spent up to now is 88.7 secs Computing kpt #: 229 total cpu time spent up to now is 88.9 secs Computing kpt #: 230 total cpu time spent up to now is 89.2 secs Computing kpt #: 231 total cpu time spent up to now is 89.3 secs Computing kpt #: 232 total cpu time spent up to now is 89.5 secs Computing kpt #: 233 total cpu time spent up to now is 89.7 secs Computing kpt #: 234 total cpu time spent up to now is 89.9 secs Computing kpt #: 235 total cpu time spent up to now is 90.1 secs Computing kpt #: 236 total cpu time spent up to now is 90.2 secs Computing kpt #: 237 total cpu time spent up to now is 90.4 secs Computing kpt #: 238 total cpu time spent up to now is 90.6 secs Computing kpt #: 239 total cpu time spent up to now is 90.8 secs Computing kpt #: 240 total cpu time spent up to now is 90.9 secs Computing kpt #: 241 total cpu time spent up to now is 91.1 secs Computing kpt #: 242 total cpu time spent up to now is 91.4 secs Computing kpt #: 243 total cpu time spent up to now is 91.7 secs Computing kpt #: 244 total cpu time spent up to now is 92.0 secs Computing kpt #: 245 total cpu time spent up to now is 92.2 secs Computing kpt #: 246 total cpu time spent up to now is 92.5 secs Computing kpt #: 247 total cpu time spent up to now is 92.7 secs Computing kpt #: 248 total cpu time spent up to now is 93.2 secs Computing kpt #: 249 total cpu time spent up to now is 93.5 secs Computing kpt #: 250 total cpu time spent up to now is 93.7 secs Computing kpt #: 251 total cpu time spent up to now is 94.0 secs Computing kpt #: 252 total cpu time spent up to now is 94.3 secs Computing kpt #: 253 total cpu time spent up to now is 94.6 secs Computing kpt #: 254 total cpu time spent up to now is 94.8 secs Computing kpt #: 255 total cpu time spent up to now is 95.1 secs Computing kpt #: 256 total cpu time spent up to now is 95.4 secs Computing kpt #: 257 total cpu time spent up to now is 95.7 secs Computing kpt #: 258 total cpu time spent up to now is 95.9 secs Computing kpt #: 259 total cpu time spent up to now is 96.1 secs Computing kpt #: 260 total cpu time spent up to now is 96.3 secs Computing kpt #: 261 total cpu time spent up to now is 96.6 secs Computing kpt #: 262 total cpu time spent up to now is 96.8 secs Computing kpt #: 263 total cpu time spent up to now is 97.0 secs Computing kpt #: 264 total cpu time spent up to now is 97.3 secs Computing kpt #: 265 total cpu time spent up to now is 97.5 secs Computing kpt #: 266 total cpu time spent up to now is 98.0 secs Computing kpt #: 267 total cpu time spent up to now is 98.2 secs Computing kpt #: 268 total cpu time spent up to now is 98.4 secs Computing kpt #: 269 total cpu time spent up to now is 98.7 secs Computing kpt #: 270 total cpu time spent up to now is 99.0 secs Computing kpt #: 271 total cpu time spent up to now is 99.3 secs Computing kpt #: 272 total cpu time spent up to now is 99.6 secs Computing kpt #: 273 total cpu time spent up to now is 99.8 secs Computing kpt #: 274 total cpu time spent up to now is 100.0 secs Computing kpt #: 275 total cpu time spent up to now is 100.3 secs Computing kpt #: 276 total cpu time spent up to now is 100.5 secs Computing kpt #: 277 total cpu time spent up to now is 100.7 secs Computing kpt #: 278 total cpu time spent up to now is 100.9 secs Computing kpt #: 279 total cpu time spent up to now is 101.1 secs Computing kpt #: 280 total cpu time spent up to now is 101.4 secs Computing kpt #: 281 total cpu time spent up to now is 101.6 secs Computing kpt #: 282 total cpu time spent up to now is 101.8 secs Computing kpt #: 283 total cpu time spent up to now is 102.1 secs Computing kpt #: 284 total cpu time spent up to now is 102.3 secs Computing kpt #: 285 total cpu time spent up to now is 102.5 secs Computing kpt #: 286 total cpu time spent up to now is 103.0 secs Computing kpt #: 287 total cpu time spent up to now is 103.5 secs Computing kpt #: 288 total cpu time spent up to now is 103.7 secs Computing kpt #: 289 total cpu time spent up to now is 103.9 secs Computing kpt #: 290 total cpu time spent up to now is 104.1 secs Computing kpt #: 291 total cpu time spent up to now is 104.3 secs Computing kpt #: 292 total cpu time spent up to now is 104.5 secs Computing kpt #: 293 total cpu time spent up to now is 104.7 secs Computing kpt #: 294 total cpu time spent up to now is 104.9 secs Computing kpt #: 295 total cpu time spent up to now is 105.1 secs Computing kpt #: 296 total cpu time spent up to now is 105.3 secs Computing kpt #: 297 total cpu time spent up to now is 105.4 secs Computing kpt #: 298 total cpu time spent up to now is 105.6 secs Computing kpt #: 299 total cpu time spent up to now is 105.8 secs Computing kpt #: 300 total cpu time spent up to now is 106.0 secs Computing kpt #: 301 total cpu time spent up to now is 106.2 secs Computing kpt #: 302 total cpu time spent up to now is 106.3 secs Computing kpt #: 303 total cpu time spent up to now is 106.5 secs Computing kpt #: 304 total cpu time spent up to now is 106.9 secs Computing kpt #: 305 total cpu time spent up to now is 107.1 secs Computing kpt #: 306 total cpu time spent up to now is 107.3 secs Computing kpt #: 307 total cpu time spent up to now is 107.4 secs Computing kpt #: 308 total cpu time spent up to now is 107.6 secs Computing kpt #: 309 total cpu time spent up to now is 107.8 secs Computing kpt #: 310 total cpu time spent up to now is 108.1 secs Computing kpt #: 311 total cpu time spent up to now is 108.3 secs Computing kpt #: 312 total cpu time spent up to now is 108.4 secs Computing kpt #: 313 total cpu time spent up to now is 108.6 secs Computing kpt #: 314 total cpu time spent up to now is 108.9 secs Computing kpt #: 315 total cpu time spent up to now is 109.2 secs Computing kpt #: 316 total cpu time spent up to now is 109.5 secs Computing kpt #: 317 total cpu time spent up to now is 109.8 secs Computing kpt #: 318 total cpu time spent up to now is 110.1 secs Computing kpt #: 319 total cpu time spent up to now is 110.4 secs Computing kpt #: 320 total cpu time spent up to now is 110.8 secs Computing kpt #: 321 total cpu time spent up to now is 111.2 secs Computing kpt #: 322 total cpu time spent up to now is 111.6 secs Computing kpt #: 323 total cpu time spent up to now is 111.9 secs Computing kpt #: 324 total cpu time spent up to now is 112.2 secs Computing kpt #: 325 total cpu time spent up to now is 112.4 secs Computing kpt #: 326 total cpu time spent up to now is 112.7 secs Computing kpt #: 327 total cpu time spent up to now is 112.9 secs Computing kpt #: 328 total cpu time spent up to now is 113.1 secs Computing kpt #: 329 total cpu time spent up to now is 113.3 secs Computing kpt #: 330 total cpu time spent up to now is 113.5 secs Computing kpt #: 331 total cpu time spent up to now is 113.7 secs Computing kpt #: 332 total cpu time spent up to now is 113.9 secs Computing kpt #: 333 total cpu time spent up to now is 114.1 secs Computing kpt #: 334 total cpu time spent up to now is 114.3 secs Computing kpt #: 335 total cpu time spent up to now is 114.5 secs Computing kpt #: 336 total cpu time spent up to now is 114.7 secs Computing kpt #: 337 total cpu time spent up to now is 114.9 secs Computing kpt #: 338 total cpu time spent up to now is 115.1 secs Computing kpt #: 339 total cpu time spent up to now is 115.3 secs Computing kpt #: 340 total cpu time spent up to now is 115.6 secs Computing kpt #: 341 total cpu time spent up to now is 116.0 secs Computing kpt #: 342 total cpu time spent up to now is 116.2 secs Computing kpt #: 343 total cpu time spent up to now is 116.5 secs Computing kpt #: 344 total cpu time spent up to now is 116.7 secs Computing kpt #: 345 total cpu time spent up to now is 116.9 secs Computing kpt #: 346 total cpu time spent up to now is 117.1 secs Computing kpt #: 347 total cpu time spent up to now is 117.5 secs Computing kpt #: 348 total cpu time spent up to now is 117.7 secs Computing kpt #: 349 total cpu time spent up to now is 117.9 secs Computing kpt #: 350 total cpu time spent up to now is 118.2 secs Computing kpt #: 351 total cpu time spent up to now is 118.4 secs Computing kpt #: 352 total cpu time spent up to now is 118.6 secs Computing kpt #: 353 total cpu time spent up to now is 118.9 secs Computing kpt #: 354 total cpu time spent up to now is 119.3 secs Computing kpt #: 355 total cpu time spent up to now is 119.5 secs Computing kpt #: 356 total cpu time spent up to now is 119.7 secs Computing kpt #: 357 total cpu time spent up to now is 119.9 secs Computing kpt #: 358 total cpu time spent up to now is 120.2 secs Computing kpt #: 359 total cpu time spent up to now is 120.4 secs Computing kpt #: 360 total cpu time spent up to now is 120.6 secs Computing kpt #: 361 total cpu time spent up to now is 120.8 secs Computing kpt #: 362 total cpu time spent up to now is 121.0 secs Computing kpt #: 363 total cpu time spent up to now is 121.2 secs Computing kpt #: 364 total cpu time spent up to now is 121.4 secs Computing kpt #: 365 total cpu time spent up to now is 121.6 secs Computing kpt #: 366 total cpu time spent up to now is 121.8 secs Computing kpt #: 367 total cpu time spent up to now is 122.0 secs Computing kpt #: 368 total cpu time spent up to now is 122.3 secs Computing kpt #: 369 total cpu time spent up to now is 122.5 secs Computing kpt #: 370 total cpu time spent up to now is 122.7 secs Computing kpt #: 371 total cpu time spent up to now is 123.1 secs Computing kpt #: 372 total cpu time spent up to now is 123.3 secs Computing kpt #: 373 total cpu time spent up to now is 123.6 secs Computing kpt #: 374 total cpu time spent up to now is 123.9 secs Computing kpt #: 375 total cpu time spent up to now is 124.2 secs Computing kpt #: 376 total cpu time spent up to now is 124.5 secs Computing kpt #: 377 total cpu time spent up to now is 124.7 secs Computing kpt #: 378 total cpu time spent up to now is 124.9 secs Computing kpt #: 379 total cpu time spent up to now is 125.2 secs Computing kpt #: 380 total cpu time spent up to now is 125.4 secs Computing kpt #: 381 total cpu time spent up to now is 125.8 secs Computing kpt #: 382 total cpu time spent up to now is 126.1 secs Computing kpt #: 383 total cpu time spent up to now is 126.4 secs Computing kpt #: 384 total cpu time spent up to now is 126.7 secs Computing kpt #: 385 total cpu time spent up to now is 126.9 secs Computing kpt #: 386 total cpu time spent up to now is 127.1 secs Computing kpt #: 387 total cpu time spent up to now is 127.3 secs Computing kpt #: 388 total cpu time spent up to now is 127.5 secs Computing kpt #: 389 total cpu time spent up to now is 127.7 secs Computing kpt #: 390 total cpu time spent up to now is 127.9 secs Computing kpt #: 391 total cpu time spent up to now is 128.1 secs Computing kpt #: 392 total cpu time spent up to now is 128.4 secs Computing kpt #: 393 total cpu time spent up to now is 128.6 secs Computing kpt #: 394 total cpu time spent up to now is 128.9 secs Computing kpt #: 395 total cpu time spent up to now is 129.2 secs Computing kpt #: 396 total cpu time spent up to now is 129.5 secs Computing kpt #: 397 total cpu time spent up to now is 129.7 secs Computing kpt #: 398 total cpu time spent up to now is 129.9 secs Computing kpt #: 399 total cpu time spent up to now is 130.1 secs Computing kpt #: 400 total cpu time spent up to now is 130.4 secs Computing kpt #: 401 total cpu time spent up to now is 130.6 secs Computing kpt #: 402 total cpu time spent up to now is 130.8 secs Computing kpt #: 403 total cpu time spent up to now is 131.0 secs Computing kpt #: 404 total cpu time spent up to now is 131.2 secs Computing kpt #: 405 total cpu time spent up to now is 131.5 secs Computing kpt #: 406 total cpu time spent up to now is 131.8 secs Computing kpt #: 407 total cpu time spent up to now is 132.0 secs Computing kpt #: 408 total cpu time spent up to now is 132.2 secs Computing kpt #: 409 total cpu time spent up to now is 132.3 secs ethr = 1.00E-10, avg # of iterations = 16.5 total cpu time spent up to now is 132.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3098 -8.3098 5.2550 5.2550 5.6956 5.6956 5.6956 5.6956 10.0099 10.0099 10.5437 10.5437 10.5752 10.5752 10.5752 10.5752 k = 0.0081-0.0047 0.0066 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3089 -8.3089 5.2511 5.2511 5.6902 5.6902 5.6922 5.6922 10.0147 10.0147 10.5466 10.5466 10.5774 10.5774 10.5800 10.5800 k = 0.0161-0.0093 0.0132 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3062 -8.3062 5.2395 5.2395 5.6741 5.6741 5.6823 5.6823 10.0287 10.0287 10.5538 10.5538 10.5856 10.5856 10.5945 10.5945 k = 0.0242-0.0140 0.0198 ( 2261 PWs) bands (ev): -94.2469 -94.2469 -8.3018 -8.3018 5.2201 5.2201 5.6479 5.6479 5.6659 5.6659 10.0506 10.0506 10.5622 10.5622 10.6038 10.6038 10.6184 10.6184 k = 0.0323-0.0186 0.0263 ( 2261 PWs) bands (ev): -94.2469 -94.2469 -8.2956 -8.2956 5.1931 5.1931 5.6122 5.6122 5.6432 5.6432 10.0783 10.0783 10.5719 10.5719 10.6331 10.6331 10.6516 10.6516 k = 0.0403-0.0233 0.0329 ( 2261 PWs) bands (ev): -94.2469 -94.2469 -8.2877 -8.2877 5.1583 5.1583 5.5681 5.5681 5.6145 5.6145 10.1086 10.1086 10.5861 10.5861 10.6725 10.6725 10.6938 10.6938 k = 0.0484-0.0279 0.0395 ( 2265 PWs) bands (ev): -94.2469 -94.2469 -8.2781 -8.2781 5.1159 5.1159 5.5165 5.5165 5.5802 5.5802 10.1375 10.1375 10.6086 10.6086 10.7209 10.7209 10.7447 10.7447 k = 0.0565-0.0326 0.0461 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.2667 -8.2667 5.0658 5.0658 5.4587 5.4587 5.5406 5.5406 10.1609 10.1609 10.6428 10.6428 10.7776 10.7776 10.8037 10.8037 k = 0.0645-0.0372 0.0527 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.2536 -8.2536 5.0081 5.0081 5.3961 5.3961 5.4963 5.4963 10.1753 10.1753 10.6911 10.6911 10.8423 10.8423 10.8706 10.8706 k = 0.0726-0.0419 0.0593 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.2387 -8.2387 4.9429 4.9429 5.3297 5.3297 5.4475 5.4475 10.1797 10.1797 10.7535 10.7535 10.9144 10.9144 10.9449 10.9449 k = 0.0806-0.0466 0.0658 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.2222 -8.2222 4.8703 4.8703 5.2607 5.2607 5.3948 5.3948 10.1745 10.1745 10.8283 10.8283 10.9936 10.9936 11.0261 11.0261 k = 0.0887-0.0512 0.0724 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -8.2040 -8.2040 4.7908 4.7908 5.1899 5.1899 5.3386 5.3386 10.1612 10.1612 10.9128 10.9128 11.0794 11.0794 11.1137 11.1137 k = 0.0968-0.0559 0.0790 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -8.1842 -8.1842 4.7048 4.7048 5.1181 5.1181 5.2794 5.2794 10.1415 10.1415 11.0043 11.0043 11.1712 11.1712 11.2073 11.2073 k = 0.1048-0.0605 0.0856 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -8.1627 -8.1627 4.6128 4.6128 5.0456 5.0456 5.2175 5.2175 10.1165 10.1165 11.1003 11.1003 11.2686 11.2686 11.3065 11.3065 k = 0.1129-0.0652 0.0922 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -8.1396 -8.1396 4.5156 4.5156 4.9727 4.9727 5.1533 5.1533 10.0873 10.0873 11.1985 11.1985 11.3709 11.3709 11.4108 11.4108 k = 0.1210-0.0698 0.0988 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.1149 -8.1149 4.4139 4.4139 4.8997 4.8997 5.0873 5.0873 10.0547 10.0547 11.2968 11.2968 11.4775 11.4775 11.5198 11.5198 k = 0.1290-0.0745 0.1054 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.0886 -8.0886 4.3084 4.3084 4.8266 4.8266 5.0198 5.0198 10.0191 10.0191 11.3932 11.3932 11.5878 11.5878 11.6332 11.6332 k = 0.1371-0.0792 0.1119 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.0608 -8.0608 4.1997 4.1997 4.7536 4.7536 4.9510 4.9510 9.9811 9.9811 11.4853 11.4853 11.7014 11.7014 11.7507 11.7507 k = 0.1452-0.0838 0.1185 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -8.0316 -8.0316 4.0884 4.0884 4.6807 4.6807 4.8814 4.8814 9.9409 9.9409 11.5705 11.5705 11.8181 11.8181 11.8718 11.8718 k = 0.1532-0.0885 0.1251 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -8.0008 -8.0008 3.9751 3.9751 4.6080 4.6080 4.8111 4.8111 9.8989 9.8989 11.6462 11.6462 11.9379 11.9379 11.9964 11.9964 k = 0.1613-0.0931 0.1317 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -7.9686 -7.9686 3.8602 3.8602 4.5355 4.5355 4.7404 4.7404 9.8553 9.8553 11.7094 11.7094 12.0606 12.0606 12.1241 12.1241 k = 0.1694-0.0978 0.1383 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -7.9351 -7.9351 3.7441 3.7441 4.4635 4.4635 4.6696 4.6696 9.8103 9.8103 11.7577 11.7577 12.1862 12.1862 12.2547 12.2547 k = 0.1774-0.1024 0.1449 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -7.9002 -7.9002 3.6271 3.6271 4.3919 4.3919 4.5988 4.5988 9.7641 9.7641 11.7891 11.7891 12.3147 12.3147 12.3880 12.3880 k = 0.1855-0.1071 0.1514 ( 2273 PWs) bands (ev): -94.2469 -94.2469 -7.8640 -7.8640 3.5097 3.5097 4.3209 4.3209 4.5283 4.5283 9.7167 9.7167 11.8023 11.8023 12.4458 12.4458 12.5236 12.5236 k = 0.1935-0.1117 0.1580 ( 2269 PWs) bands (ev): -94.2469 -94.2469 -7.8266 -7.8266 3.3919 3.3919 4.2507 4.2507 4.4582 4.4582 9.6685 9.6685 11.7970 11.7970 12.5795 12.5795 12.6615 12.6615 k = 0.2016-0.1164 0.1646 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.7880 -7.7880 3.2741 3.2741 4.1812 4.1812 4.3888 4.3888 9.6194 9.6194 11.7739 11.7739 12.7154 12.7154 12.8014 12.8014 k = 0.2097-0.1211 0.1712 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.7483 -7.7483 3.1565 3.1565 4.1127 4.1127 4.3200 4.3200 9.5695 9.5695 11.7345 11.7345 12.8535 12.8535 12.9431 12.9431 k = 0.2177-0.1257 0.1778 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.7075 -7.7075 3.0393 3.0393 4.0451 4.0451 4.2521 4.2521 9.5190 9.5190 11.6808 11.6808 12.9934 12.9934 13.0866 13.0866 k = 0.2258-0.1304 0.1844 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.6657 -7.6657 2.9227 2.9227 3.9786 3.9786 4.1852 4.1852 9.4680 9.4680 11.6153 11.6153 13.1351 13.1351 13.2315 13.2315 k = 0.2339-0.1350 0.1910 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.6230 -7.6230 2.8068 2.8068 3.9134 3.9134 4.1195 4.1195 9.4164 9.4164 11.5404 11.5404 13.2783 13.2783 13.3779 13.3779 k = 0.2419-0.1397 0.1975 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.5795 -7.5795 2.6918 2.6918 3.8493 3.8493 4.0549 4.0549 9.3644 9.3644 11.4582 11.4582 13.4229 13.4229 13.5255 13.5255 k = 0.2500-0.1443 0.2041 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.5352 -7.5352 2.5779 2.5779 3.7867 3.7867 3.9916 3.9916 9.3121 9.3121 11.3710 11.3710 13.5688 13.5688 13.6742 13.6742 k = 0.2581-0.1490 0.2107 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.4902 -7.4902 2.4652 2.4652 3.7254 3.7254 3.9297 3.9297 9.2595 9.2595 11.2804 11.2804 13.7157 13.7157 13.8238 13.8238 k = 0.2661-0.1536 0.2173 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.4446 -7.4446 2.3538 2.3538 3.6656 3.6656 3.8693 3.8693 9.2067 9.2067 11.1880 11.1880 13.8636 13.8636 13.9743 13.9743 k = 0.2742-0.1583 0.2239 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.3985 -7.3985 2.2439 2.2439 3.6074 3.6074 3.8105 3.8105 9.1537 9.1537 11.0950 11.0950 14.0123 14.0123 14.1256 14.1256 k = 0.2823-0.1630 0.2305 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.3520 -7.3520 2.1356 2.1356 3.5508 3.5508 3.7532 3.7532 9.1007 9.1007 11.0024 11.0024 14.1617 14.1617 14.2774 14.2774 k = 0.2903-0.1676 0.2370 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.3052 -7.3052 2.0291 2.0291 3.4959 3.4959 3.6976 3.6976 9.0476 9.0476 10.9111 10.9111 14.3115 14.3115 14.4297 14.4297 k = 0.2984-0.1723 0.2436 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -7.2583 -7.2583 1.9245 1.9245 3.4426 3.4426 3.6437 3.6437 8.9947 8.9947 10.8219 10.8219 14.4618 14.4618 14.5823 14.5823 k = 0.3065-0.1769 0.2502 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.2113 -7.2113 1.8219 1.8219 3.3912 3.3912 3.5916 3.5916 8.9420 8.9420 10.7351 10.7351 14.6122 14.6122 14.7350 14.7350 k = 0.3145-0.1816 0.2568 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.1644 -7.1644 1.7216 1.7216 3.3415 3.3415 3.5414 3.5414 8.8896 8.8896 10.6514 10.6514 14.7627 14.7627 14.8878 14.8878 k = 0.3226-0.1862 0.2634 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.1177 -7.1177 1.6236 1.6236 3.2937 3.2937 3.4930 3.4930 8.8377 8.8377 10.5710 10.5710 14.9131 14.9131 15.0404 15.0404 k = 0.3306-0.1909 0.2700 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -7.0714 -7.0714 1.5282 1.5282 3.2478 3.2478 3.4465 3.4465 8.7863 8.7863 10.4941 10.4941 15.0632 15.0632 15.1927 15.1927 k = 0.3387-0.1956 0.2766 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -7.0256 -7.0256 1.4354 1.4354 3.2038 3.2038 3.4020 3.4020 8.7357 8.7357 10.4210 10.4210 15.2127 15.2127 15.3444 15.3444 k = 0.3468-0.2002 0.2831 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -6.9804 -6.9804 1.3455 1.3455 3.1618 3.1618 3.3594 3.3594 8.6861 8.6861 10.3518 10.3518 15.3614 15.3614 15.4953 15.4953 k = 0.3548-0.2049 0.2897 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -6.9361 -6.9361 1.2586 1.2586 3.1217 3.1217 3.3189 3.3189 8.6375 8.6375 10.2866 10.2866 15.5090 15.5090 15.6452 15.6452 k = 0.3629-0.2095 0.2963 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.8927 -6.8927 1.1749 1.1749 3.0837 3.0837 3.2804 3.2804 8.5902 8.5902 10.2253 10.2253 15.6553 15.6553 15.7938 15.7938 k = 0.3710-0.2142 0.3029 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.8505 -6.8505 1.0946 1.0946 3.0477 3.0477 3.2440 3.2440 8.5444 8.5444 10.1680 10.1680 15.7998 15.7998 15.9406 15.9406 k = 0.3790-0.2188 0.3095 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.8096 -6.8096 1.0179 1.0179 3.0138 3.0138 3.2097 3.2097 8.5002 8.5002 10.1148 10.1148 15.9422 15.9422 16.0853 16.0853 k = 0.3871-0.2235 0.3161 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.7702 -6.7702 0.9450 0.9450 2.9820 2.9820 3.1774 3.1774 8.4579 8.4579 10.0654 10.0654 16.0820 16.0820 16.2275 16.2275 k = 0.3952-0.2281 0.3226 ( 2313 PWs) bands (ev): -94.2469 -94.2469 -6.7325 -6.7325 0.8760 0.8760 2.9523 2.9523 3.1474 3.1474 8.4176 8.4176 10.0199 10.0199 16.2186 16.2186 16.3665 16.3665 k = 0.4032-0.2328 0.3292 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6967 -6.6967 0.8111 0.8111 2.9247 2.9247 3.1195 3.1195 8.3796 8.3796 9.9781 9.9781 16.3515 16.3515 16.5018 16.5018 k = 0.4113-0.2375 0.3358 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6629 -6.6629 0.7506 0.7506 2.8993 2.8993 3.0937 3.0937 8.3439 8.3439 9.9401 9.9401 16.4798 16.4798 16.6327 16.6327 k = 0.4194-0.2421 0.3424 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.6313 -6.6313 0.6946 0.6946 2.8761 2.8761 3.0702 3.0702 8.3107 8.3107 9.9057 9.9057 16.6029 16.6029 16.7583 16.7583 k = 0.4274-0.2468 0.3490 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.6022 -6.6022 0.6432 0.6432 2.8550 2.8550 3.0488 3.0488 8.2803 8.2803 9.8749 9.8749 16.7197 16.7197 16.8777 16.8777 k = 0.4355-0.2514 0.3556 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5755 -6.5755 0.5968 0.5968 2.8361 2.8361 3.0297 3.0297 8.2527 8.2527 9.8475 9.8475 16.8292 16.8292 16.9897 16.9897 k = 0.4435-0.2561 0.3622 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5516 -6.5516 0.5554 0.5554 2.8194 2.8194 3.0128 3.0128 8.2280 8.2280 9.8235 9.8235 16.9303 16.9303 17.0933 17.0933 k = 0.4516-0.2607 0.3687 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5306 -6.5306 0.5191 0.5191 2.8049 2.8049 2.9981 2.9981 8.2064 8.2064 9.8029 9.8029 17.0217 17.0217 17.1871 17.1871 k = 0.4597-0.2654 0.3753 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5126 -6.5126 0.4882 0.4882 2.7926 2.7926 2.9857 2.9857 8.1880 8.1880 9.7855 9.7855 17.1022 17.1022 17.2698 17.2698 k = 0.4677-0.2701 0.3819 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -6.4976 -6.4976 0.4628 0.4628 2.7825 2.7825 2.9755 2.9755 8.1728 8.1728 9.7714 9.7714 17.1703 17.1703 17.3399 17.3399 k = 0.4758-0.2747 0.3885 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -6.4859 -6.4859 0.4429 0.4429 2.7747 2.7747 2.9676 2.9676 8.1609 8.1609 9.7604 9.7604 17.2249 17.2249 17.3962 17.3962 k = 0.4839-0.2794 0.3951 ( 2277 PWs) bands (ev): -94.2468 -94.2468 -6.4775 -6.4775 0.4286 0.4286 2.7691 2.7691 2.9619 2.9619 8.1524 8.1524 9.7526 9.7526 17.2647 17.2647 17.4373 17.4373 k = 0.4919-0.2840 0.4017 ( 2273 PWs) bands (ev): -94.2468 -94.2468 -6.4724 -6.4724 0.4200 0.4200 2.7658 2.7658 2.9585 2.9585 8.1472 8.1472 9.7480 9.7480 17.2891 17.2891 17.4624 17.4624 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -94.2468 -94.2468 -6.4707 -6.4707 0.4171 0.4171 2.7647 2.7647 2.9574 2.9574 8.1455 8.1455 9.7464 9.7464 17.2972 17.2972 17.4708 17.4708 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -94.2468 -94.2468 -6.4707 -6.4707 0.4171 0.4171 2.7647 2.7647 2.9574 2.9574 8.1455 8.1455 9.7464 9.7464 17.2972 17.2972 17.4708 17.4708 k = 0.5000-0.2794 0.4148 ( 2278 PWs) bands (ev): -94.2469 -94.2469 -6.4706 -6.4706 0.4173 0.4190 2.7608 2.7641 2.9551 2.9551 8.1512 8.1512 9.7500 9.7523 17.2861 17.2967 17.4648 17.4649 k = 0.5000-0.2701 0.4214 ( 2282 PWs) bands (ev): -94.2469 -94.2469 -6.4703 -6.4703 0.4193 0.4228 2.7526 2.7592 2.9481 2.9482 8.1680 8.1681 9.7632 9.7677 17.2635 17.2840 17.4464 17.4473 k = 0.5000-0.2607 0.4280 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4699 -6.4699 0.4234 0.4286 2.7401 2.7500 2.9367 2.9367 8.1961 8.1961 9.7859 9.7926 17.2290 17.2582 17.4157 17.4185 k = 0.5000-0.2514 0.4346 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.4692 -6.4692 0.4293 0.4363 2.7234 2.7367 2.9209 2.9210 8.2350 8.2351 9.8178 9.8268 17.1821 17.2181 17.3727 17.3792 k = 0.5000-0.2421 0.4412 ( 2290 PWs) bands (ev): -94.2469 -94.2469 -6.4684 -6.4684 0.4372 0.4461 2.7027 2.7195 2.9009 2.9012 8.2847 8.2848 9.8590 9.8701 17.1219 17.1620 17.3176 17.3302 k = 0.5000-0.2328 0.4478 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4674 -6.4674 0.4470 0.4578 2.6781 2.6985 2.8771 2.8776 8.3448 8.3449 9.9091 9.9223 17.0476 17.0888 17.2506 17.2719 k = 0.5000-0.2235 0.4543 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4663 -6.4663 0.4587 0.4714 2.6499 2.6740 2.8497 2.8507 8.4148 8.4150 9.9680 9.9832 16.9582 16.9980 17.1723 17.2044 k = 0.5000-0.2142 0.4609 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4650 -6.4650 0.4722 0.4870 2.6184 2.6464 2.8192 2.8208 8.4946 8.4948 10.0354 10.0525 16.8533 16.8898 17.0832 17.1272 k = 0.5000-0.2049 0.4675 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4636 -6.4636 0.4876 0.5045 2.5836 2.6157 2.7860 2.7883 8.5835 8.5838 10.1110 10.1300 16.7326 16.7650 16.9838 17.0395 k = 0.5000-0.1956 0.4741 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4621 -6.4620 0.5047 0.5239 2.5460 2.5823 2.7505 2.7537 8.6813 8.6816 10.1944 10.2152 16.5968 16.6249 16.8744 16.9411 k = 0.5000-0.1862 0.4807 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4604 -6.4604 0.5236 0.5452 2.5055 2.5464 2.7133 2.7175 8.7874 8.7878 10.2854 10.3080 16.4467 16.4708 16.7554 16.8315 k = 0.5000-0.1769 0.4873 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4587 -6.4587 0.5442 0.5683 2.4626 2.5082 2.6749 2.6803 8.9015 8.9019 10.3836 10.4078 16.2838 16.3044 16.6271 16.7111 k = 0.5000-0.1676 0.4938 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4569 -6.4569 0.5664 0.5933 2.4173 2.4679 2.6358 2.6424 9.0231 9.0236 10.4888 10.5145 16.1096 16.1271 16.4901 16.5802 k = 0.5000-0.1583 0.5004 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4551 -6.4551 0.5902 0.6201 2.3699 2.4255 2.5966 2.6045 9.1518 9.1523 10.6004 10.6277 15.9257 15.9406 16.3449 16.4395 k = 0.5000-0.1490 0.5070 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4532 -6.4532 0.6155 0.6487 2.3205 2.3814 2.5577 2.5668 9.2872 9.2878 10.7184 10.7470 15.7336 15.7464 16.1923 16.2901 k = 0.5000-0.1397 0.5136 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4513 -6.4513 0.6422 0.6789 2.2695 2.3356 2.5198 2.5299 9.4288 9.4295 10.8421 10.8721 15.5349 15.5458 16.0331 16.1328 k = 0.5000-0.1304 0.5202 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4494 -6.4494 0.6702 0.7109 2.2170 2.2886 2.4831 2.4941 9.5763 9.5771 10.9715 11.0026 15.3307 15.3401 15.8680 15.9687 k = 0.5000-0.1211 0.5268 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4476 -6.4476 0.6994 0.7443 2.1633 2.2405 2.4480 2.4597 9.7293 9.7301 11.1061 11.1383 15.1225 15.1306 15.6980 15.7990 k = 0.5000-0.1117 0.5334 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4458 -6.4458 0.7295 0.7793 2.1087 2.1917 2.4148 2.4269 9.8872 9.8882 11.2455 11.2787 14.9112 14.9183 15.5239 15.6247 k = 0.5000-0.1024 0.5399 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4441 -6.4440 0.7604 0.8157 2.0534 2.1427 2.3836 2.3961 10.0499 10.0510 11.3895 11.4235 14.6980 14.7041 15.3464 15.4467 k = 0.5000-0.0931 0.5465 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4424 -6.4424 0.7919 0.8533 1.9979 2.0940 2.3547 2.3673 10.2166 10.2178 11.5376 11.5723 14.4838 14.4891 15.1664 15.2660 k = 0.5000-0.0838 0.5531 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4408 -6.4408 0.8235 0.8920 1.9425 2.0460 2.3282 2.3409 10.3869 10.3883 11.6895 11.7247 14.2696 14.2742 14.9846 15.0836 k = 0.5000-0.0745 0.5597 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4394 -6.4394 0.8551 0.9316 1.8875 1.9993 2.3042 2.3168 10.5601 10.5616 11.8447 11.8800 14.0563 14.0603 14.8019 14.9003 k = 0.5000-0.0652 0.5663 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4381 -6.4381 0.8860 0.9716 1.8335 1.9547 2.2827 2.2953 10.7354 10.7371 12.0027 12.0377 13.8452 13.8486 14.6190 14.7173 k = 0.5000-0.0559 0.5729 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4369 -6.4369 0.9156 1.0117 1.7810 1.9128 2.2640 2.2765 10.9115 10.9134 12.1627 12.1969 13.6376 13.6405 14.4370 14.5356 k = 0.5000-0.0466 0.5794 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4359 -6.4359 0.9433 1.0511 1.7309 1.8746 2.2480 2.2604 11.0865 11.0887 12.3236 12.3561 13.4356 13.4380 14.2571 14.3570 k = 0.5000-0.0372 0.5860 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4351 -6.4350 0.9682 1.0888 1.6844 1.8409 2.2348 2.2472 11.2575 11.2599 12.4837 12.5132 13.2425 13.2444 14.0813 14.1838 k = 0.5000-0.0279 0.5926 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4344 -6.4344 0.9891 1.1232 1.6430 1.8130 2.2245 2.2368 11.4190 11.4218 12.6394 12.6640 13.0637 13.0650 13.9131 14.0203 k = 0.5000-0.0186 0.5992 ( 2280 PWs) bands (ev): -94.2469 -94.2469 -6.4339 -6.4339 1.0052 1.1518 1.6094 1.7920 2.2171 2.2293 11.5609 11.5640 12.7830 12.7998 12.9099 12.9103 13.7601 13.8752 k = 0.5000-0.0093 0.6058 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4336 -6.4336 1.0153 1.1712 1.5870 1.7789 2.2126 2.2249 11.6646 11.6682 12.7969 12.7983 12.8993 12.9036 13.6402 13.7662 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4335 -6.4335 1.0187 1.1782 1.5790 1.7744 2.2112 2.2234 11.7041 11.7079 12.7553 12.7562 12.9445 12.9465 13.5908 13.7234 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4335 -6.4335 1.0187 1.1782 1.5790 1.7744 2.2112 2.2234 11.7041 11.7079 12.7553 12.7562 12.9445 12.9465 13.5908 13.7234 k = 0.4943 0.0098 0.6124 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4339 -6.4339 1.0165 1.1742 1.5805 1.7738 2.2156 2.2303 11.6798 11.6860 12.7541 12.7557 12.9484 12.9493 13.6178 13.7470 k = 0.4886 0.0197 0.6124 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -6.4351 -6.4351 1.0101 1.1636 1.5832 1.7707 2.2309 2.2507 11.6084 11.6194 12.7452 12.7531 12.9701 12.9750 13.6865 13.8086 k = 0.4830 0.0295 0.6124 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -6.4369 -6.4369 1.0004 1.1482 1.5842 1.7638 2.2585 2.2836 11.4983 11.5139 12.7238 12.7417 13.0253 13.0339 13.7808 13.8960 k = 0.4773 0.0394 0.6124 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -6.4392 -6.4392 0.9882 1.1298 1.5821 1.7529 2.2984 2.3276 11.3609 11.3802 12.6948 12.7215 13.1103 13.1226 13.8906 14.0000 k = 0.4716 0.0492 0.6124 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -6.4420 -6.4420 0.9741 1.1096 1.5765 1.7386 2.3491 2.3811 11.2064 11.2282 12.6636 12.6966 13.2161 13.2319 14.0100 14.1151 k = 0.4659 0.0590 0.6124 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4452 -6.4452 0.9588 1.0887 1.5678 1.7219 2.4087 2.4422 11.0425 11.0659 12.6327 12.6703 13.3357 13.3548 14.1357 14.2377 k = 0.4602 0.0689 0.6124 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4486 -6.4486 0.9428 1.0677 1.5566 1.7038 2.4752 2.5092 10.8743 10.8987 12.6032 12.6440 13.4646 13.4869 14.2656 14.3655 k = 0.4545 0.0787 0.6124 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -6.4523 -6.4522 0.9266 1.0470 1.5437 1.6850 2.5466 2.5803 10.7057 10.7306 12.5754 12.6185 13.5997 13.6252 14.3985 14.4969 k = 0.4489 0.0886 0.6124 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -6.4560 -6.4560 0.9106 1.0270 1.5299 1.6661 2.6213 2.6542 10.5395 10.5644 12.5495 12.5942 13.7392 13.7678 14.5330 14.6305 k = 0.4432 0.0984 0.6124 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4598 -6.4598 0.8949 1.0080 1.5156 1.6476 2.6978 2.7293 10.3778 10.4023 12.5255 12.5714 13.8816 13.9132 14.6682 14.7652 k = 0.4375 0.1083 0.6124 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4635 -6.4635 0.8800 0.9902 1.5014 1.6298 2.7746 2.8045 10.2223 10.2462 12.5034 12.5502 14.0259 14.0604 14.8031 14.8999 k = 0.4318 0.1181 0.6124 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4672 -6.4672 0.8659 0.9735 1.4876 1.6130 2.8504 2.8784 10.0745 10.0977 12.4832 12.5308 14.1711 14.2083 14.9364 15.0331 k = 0.4261 0.1279 0.6124 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4707 -6.4706 0.8528 0.9583 1.4746 1.5975 2.9241 2.9500 9.9359 9.9581 12.4649 12.5130 14.3164 14.3560 15.0667 15.1634 k = 0.4205 0.1378 0.6124 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -6.4739 -6.4739 0.8408 0.9445 1.4624 1.5832 2.9944 3.0180 9.8076 9.8288 12.4486 12.4971 14.4610 14.5025 15.1925 15.2888 k = 0.4148 0.1476 0.6124 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -6.4769 -6.4769 0.8301 0.9322 1.4514 1.5705 3.0602 3.0812 9.6910 9.7109 12.4341 12.4830 14.6039 14.6467 15.3114 15.4067 k = 0.4091 0.1575 0.6124 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4796 -6.4796 0.8207 0.9215 1.4416 1.5593 3.1202 3.1387 9.5871 9.6058 12.4216 12.4707 14.7439 14.7871 15.4209 15.5140 k = 0.4034 0.1673 0.6124 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4820 -6.4819 0.8126 0.9123 1.4332 1.5497 3.1735 3.1892 9.4971 9.5145 12.4110 12.4603 14.8792 14.9217 15.5177 15.6066 k = 0.3977 0.1771 0.6124 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4839 -6.4839 0.8059 0.9048 1.4262 1.5418 3.2191 3.2318 9.4220 9.4380 12.4023 12.4518 15.0076 15.0477 15.5981 15.6797 k = 0.3920 0.1870 0.6124 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4855 -6.4854 0.8007 0.8990 1.4207 1.5356 3.2559 3.2657 9.3626 9.3774 12.3956 12.4451 15.1251 15.1605 15.6583 15.7292 k = 0.3864 0.1968 0.6124 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4866 -6.4866 0.7969 0.8948 1.4168 1.5311 3.2832 3.2900 9.3197 9.3335 12.3908 12.4404 15.2254 15.2529 15.6964 15.7539 k = 0.3807 0.2067 0.6124 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4873 -6.4872 0.7947 0.8922 1.4144 1.5285 3.3003 3.3043 9.2937 9.3069 12.3879 12.4375 15.2981 15.3143 15.7146 15.7597 k = 0.3750 0.2165 0.6124 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.3750 0.2165 0.6124 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.3693 0.2132 0.6031 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.4949 -6.4948 0.8142 0.9272 1.3544 1.4839 3.3455 3.3477 9.3425 9.3556 12.6146 12.6667 15.1962 15.2007 15.6137 15.6480 k = 0.3636 0.2099 0.5938 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.5035 -6.5035 0.8299 0.9594 1.3049 1.4506 3.3859 3.3880 9.4005 9.4137 12.8462 12.9012 15.0647 15.0676 15.5086 15.5360 k = 0.3580 0.2067 0.5845 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.5135 -6.5134 0.8399 0.9835 1.2696 1.4293 3.4277 3.4298 9.4590 9.4724 13.0806 13.1391 14.9337 14.9349 15.4042 15.4236 k = 0.3523 0.2034 0.5753 ( 2309 PWs) bands (ev): -94.2469 -94.2469 -6.5249 -6.5249 0.8435 0.9934 1.2550 1.4208 3.4708 3.4728 9.5181 9.5316 13.3163 13.3792 14.8029 14.8034 15.3011 15.3112 k = 0.3466 0.2001 0.5660 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.5378 -6.5378 0.8410 0.9861 1.2641 1.4251 3.5151 3.5171 9.5780 9.5915 13.5509 13.6197 14.6719 14.6744 15.1998 15.2002 k = 0.3409 0.1968 0.5567 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5522 -6.5522 0.8335 0.9664 1.2927 1.4411 3.5606 3.5625 9.6385 9.6521 13.7804 13.8573 14.5423 14.5477 15.0915 15.1034 k = 0.3352 0.1935 0.5474 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5683 -6.5683 0.8230 0.9412 1.3336 1.4673 3.6071 3.6090 9.6997 9.7134 13.9948 14.0840 14.4160 14.4267 14.9912 15.0149 k = 0.3295 0.1903 0.5381 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.5860 -6.5860 0.8112 0.9157 1.3822 1.5019 3.6548 3.6566 9.7616 9.7753 14.1546 14.2443 14.3310 14.3357 14.9137 14.9445 k = 0.3239 0.1870 0.5289 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6055 -6.6055 0.7999 0.8924 1.4357 1.5433 3.7033 3.7051 9.8241 9.8378 14.1276 14.1493 14.3738 14.4270 14.9005 14.9107 k = 0.3182 0.1837 0.5196 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6266 -6.6266 0.7904 0.8728 1.4930 1.5904 3.7528 3.7545 9.8872 9.9009 14.0173 14.0268 14.4002 14.4266 14.9090 14.9698 k = 0.3125 0.1804 0.5103 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6495 -6.6495 0.7837 0.8578 1.5532 1.6420 3.8030 3.8048 9.9508 9.9645 13.8988 13.9043 14.3510 14.3558 14.8720 14.9892 k = 0.3068 0.1771 0.5010 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.6741 -6.6740 0.7806 0.8477 1.6159 1.6976 3.8540 3.8557 10.0148 10.0284 13.7796 13.7830 14.2486 14.2744 14.7900 14.9217 k = 0.3011 0.1739 0.4918 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.7003 -6.7003 0.7816 0.8429 1.6809 1.7566 3.9056 3.9073 10.0790 10.0925 13.6614 13.6634 14.1363 14.1765 14.6913 14.8284 k = 0.2955 0.1706 0.4825 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.7283 -6.7283 0.7873 0.8436 1.7479 1.8185 3.9578 3.9595 10.1433 10.1567 13.5446 13.5457 14.0201 14.0707 14.5891 14.7299 k = 0.2898 0.1673 0.4732 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.7579 -6.7579 0.7977 0.8499 1.8169 1.8831 4.0105 4.0121 10.2075 10.2207 13.4295 13.4298 13.9023 13.9606 14.4878 14.6316 k = 0.2841 0.1640 0.4639 ( 2309 PWs) bands (ev): -94.2469 -94.2469 -6.7891 -6.7891 0.8133 0.8618 1.8876 1.9501 4.0635 4.0651 10.2714 10.2843 13.3161 13.3164 13.7845 13.8483 14.3893 14.5351 k = 0.2784 0.1607 0.4546 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.8218 -6.8218 0.8340 0.8794 1.9601 2.0193 4.1168 4.1184 10.3348 10.3474 13.2045 13.2052 13.6673 13.7352 14.2942 14.4413 k = 0.2727 0.1575 0.4454 ( 2309 PWs) bands (ev): -94.2469 -94.2469 -6.8559 -6.8559 0.8600 0.9027 2.0343 2.0906 4.1703 4.1719 10.3973 10.4095 13.0950 13.0962 13.5514 13.6222 14.2029 14.3505 k = 0.2670 0.1542 0.4361 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.8914 -6.8914 0.8914 0.9317 2.1100 2.1639 4.2239 4.2255 10.4586 10.4704 12.9878 12.9893 13.4373 13.5099 14.1155 14.2628 k = 0.2614 0.1509 0.4268 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.9282 -6.9282 0.9280 0.9663 2.1873 2.2390 4.2774 4.2790 10.5184 10.5297 12.8828 12.8846 13.3252 13.3988 14.0321 14.1784 k = 0.2557 0.1476 0.4175 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.9662 -6.9662 0.9699 1.0064 2.2660 2.3157 4.3309 4.3325 10.5763 10.5869 12.7802 12.7822 13.2156 13.2896 13.9527 14.0974 k = 0.2500 0.1443 0.4082 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -7.0052 -7.0052 1.0172 1.0520 2.3462 2.3942 4.3841 4.3857 10.6318 10.6416 12.6799 12.6822 13.1086 13.1824 13.8774 14.0200 k = 0.2443 0.1411 0.3990 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -7.0451 -7.0451 1.0696 1.1030 2.4277 2.4741 4.4370 4.4386 10.6844 10.6933 12.5820 12.5844 13.0045 13.0776 13.8064 13.9463 k = 0.2386 0.1378 0.3897 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -7.0860 -7.0859 1.1271 1.1592 2.5105 2.5555 4.4895 4.4911 10.7336 10.7416 12.4865 12.4890 12.9036 12.9755 13.7398 13.8765 k = 0.2330 0.1345 0.3804 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -7.1275 -7.1275 1.1896 1.2206 2.5945 2.6383 4.5414 4.5430 10.7788 10.7857 12.3935 12.3960 12.8059 12.8763 13.6778 13.8108 k = 0.2273 0.1312 0.3711 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -7.1696 -7.1696 1.2571 1.2871 2.6797 2.7224 4.5927 4.5944 10.8195 10.8251 12.3028 12.3054 12.7117 12.7801 13.6205 13.7492 k = 0.2216 0.1279 0.3619 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -7.2123 -7.2123 1.3294 1.3585 2.7660 2.8076 4.6433 4.6450 10.8550 10.8594 12.2146 12.2171 12.6210 12.6869 13.5681 13.6919 k = 0.2159 0.1247 0.3526 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -7.2553 -7.2553 1.4064 1.4347 2.8534 2.8940 4.6930 4.6947 10.8849 10.8878 12.1288 12.1313 12.5340 12.5970 13.5206 13.6389 k = 0.2102 0.1214 0.3433 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -7.2986 -7.2985 1.4880 1.5155 2.9416 2.9815 4.7418 4.7436 10.9085 10.9102 12.0455 12.0479 12.4506 12.5102 13.4781 13.5904 k = 0.2045 0.1181 0.3340 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -7.3420 -7.3420 1.5741 1.6009 3.0308 3.0698 4.7896 4.7914 10.9255 10.9260 11.9647 11.9669 12.3708 12.4264 13.4404 13.5461 k = 0.1989 0.1148 0.3247 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -7.3854 -7.3854 1.6645 1.6906 3.1207 3.1591 4.8363 4.8381 10.9350 10.9357 11.8863 11.8882 12.2945 12.3457 13.4071 13.5057 k = 0.1932 0.1115 0.3155 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -7.4288 -7.4287 1.7590 1.7846 3.2114 3.2490 4.8819 4.8837 10.9374 10.9390 11.8103 11.8120 12.2214 12.2678 13.3777 13.4689 k = 0.1875 0.1083 0.3062 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -7.4719 -7.4719 1.8577 1.8827 3.3026 3.3397 4.9261 4.9280 10.9332 10.9354 11.7367 11.7382 12.1514 12.1925 13.3514 13.4348 k = 0.1818 0.1050 0.2969 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.5148 -7.5148 1.9602 1.9848 3.3944 3.4309 4.9691 4.9710 10.9227 10.9254 11.6655 11.6667 12.0841 12.1195 13.3272 13.4027 k = 0.1761 0.1017 0.2876 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.5573 -7.5573 2.0664 2.0906 3.4865 3.5225 5.0107 5.0126 10.9065 10.9093 11.5967 11.5976 12.0190 12.0487 13.3037 13.3711 k = 0.1705 0.0984 0.2784 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.5993 -7.5993 2.1762 2.2000 3.5789 3.6144 5.0508 5.0529 10.8851 10.8878 11.5302 11.5309 11.9559 11.9796 13.2795 13.3389 k = 0.1648 0.0951 0.2691 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -7.6407 -7.6407 2.2895 2.3129 3.6715 3.7065 5.0895 5.0916 10.8593 10.8616 11.4661 11.4665 11.8943 11.9122 13.2529 13.3043 k = 0.1591 0.0919 0.2598 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.6814 -7.6814 2.4060 2.4290 3.7641 3.7986 5.1267 5.1289 10.8297 10.8316 11.4043 11.4045 11.8338 11.8461 13.2220 13.2656 k = 0.1534 0.0886 0.2505 ( 2279 PWs) bands (ev): -94.2469 -94.2469 -7.7214 -7.7214 2.5255 2.5483 3.8566 3.8907 5.1624 5.1646 10.7970 10.7984 11.3447 11.3447 11.7743 11.7811 13.1851 13.2211 k = 0.1477 0.0853 0.2412 ( 2275 PWs) bands (ev): -94.2469 -94.2469 -7.7606 -7.7605 2.6480 2.6704 3.9488 3.9825 5.1966 5.1988 10.7620 10.7628 11.2872 11.2875 11.7153 11.7172 13.1404 13.1691 k = 0.1420 0.0820 0.2320 ( 2279 PWs) bands (ev): -94.2469 -94.2469 -7.7988 -7.7988 2.7731 2.7952 4.0406 4.0739 5.2292 5.2315 10.7253 10.7255 11.2321 11.2325 11.6541 11.6569 13.0863 13.1082 k = 0.1364 0.0787 0.2227 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.8360 -7.8360 2.9006 2.9225 4.1318 4.1646 5.2603 5.2627 10.6872 10.6875 11.1791 11.1797 11.5919 11.5989 13.0216 13.0371 k = 0.1307 0.0754 0.2134 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.8723 -7.8723 3.0304 3.0520 4.2223 4.2546 5.2900 5.2925 10.6483 10.6491 11.1285 11.1292 11.5304 11.5412 12.9456 12.9551 k = 0.1250 0.0722 0.2041 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.9073 -7.9073 3.1621 3.1834 4.3118 4.3437 5.3181 5.3207 10.6094 10.6106 11.0800 11.0808 11.4697 11.4838 12.8578 12.8619 k = 0.1193 0.0689 0.1948 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -7.9413 -7.9413 3.2955 3.3165 4.4002 4.4316 5.3449 5.3476 10.5709 10.5724 11.0338 11.0347 11.4098 11.4267 12.7576 12.7584 k = 0.1136 0.0656 0.1856 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.9740 -7.9739 3.4302 3.4509 4.4872 4.5180 5.3703 5.3730 10.5330 10.5348 10.9897 10.9908 11.3506 11.3700 12.6429 12.6480 k = 0.1080 0.0623 0.1763 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -8.0054 -8.0054 3.5660 3.5863 4.5726 4.6029 5.3945 5.3973 10.4961 10.4981 10.9479 10.9490 11.2924 11.3138 12.5187 12.5276 k = 0.1023 0.0590 0.1670 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -8.0354 -8.0354 3.7023 3.7223 4.6563 4.6859 5.4174 5.4203 10.4605 10.4625 10.9082 10.9094 11.2350 11.2581 12.3863 12.3985 k = 0.0966 0.0558 0.1577 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.0641 -8.0641 3.8387 3.8583 4.7380 4.7668 5.4393 5.4422 10.4262 10.4283 10.8707 10.8720 11.1786 11.2031 12.2472 12.2621 k = 0.0909 0.0525 0.1485 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.0914 -8.0914 3.9746 3.9938 4.8174 4.8455 5.4601 5.4631 10.3934 10.3955 10.8354 10.8367 11.1234 11.1489 12.1030 12.1202 k = 0.0852 0.0492 0.1392 ( 2281 PWs) bands (ev): -94.2469 -94.2469 -8.1172 -8.1172 4.1095 4.1282 4.8945 4.9216 5.4801 5.4832 10.3622 10.3642 10.8022 10.8036 11.0694 11.0957 11.9553 11.9745 k = 0.0795 0.0459 0.1299 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -8.1415 -8.1415 4.2426 4.2606 4.9690 4.9950 5.4994 5.5024 10.3326 10.3345 10.7711 10.7726 11.0168 11.0435 11.8060 11.8267 k = 0.0739 0.0426 0.1206 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -8.1642 -8.1642 4.3729 4.3901 5.0409 5.0656 5.5181 5.5211 10.3045 10.3062 10.7422 10.7437 10.9657 10.9927 11.6567 11.6786 k = 0.0682 0.0394 0.1113 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -8.1854 -8.1854 4.4993 4.5156 5.1101 5.1332 5.5364 5.5394 10.2779 10.2794 10.7154 10.7170 10.9163 10.9433 11.5093 11.5323 k = 0.0625 0.0361 0.1021 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -8.2050 -8.2050 4.6206 4.6357 5.1768 5.1980 5.5544 5.5572 10.2524 10.2537 10.6907 10.6924 10.8689 10.8956 11.3658 11.3895 k = 0.0568 0.0328 0.0928 ( 2293 PWs) bands (ev): -94.2469 -94.2469 -8.2230 -8.2230 4.7352 4.7488 5.2413 5.2603 5.5723 5.5748 10.2278 10.2288 10.6681 10.6699 10.8236 10.8498 11.2281 11.2524 k = 0.0511 0.0295 0.0835 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -8.2394 -8.2394 4.8412 4.8530 5.3041 5.3204 5.5900 5.5922 10.2036 10.2043 10.6476 10.6496 10.7807 10.8062 11.0985 11.1231 k = 0.0455 0.0262 0.0742 ( 2271 PWs) bands (ev): -94.2469 -94.2469 -8.2540 -8.2540 4.9367 4.9463 5.3656 5.3789 5.6074 5.6093 10.1793 10.1797 10.6291 10.6313 10.7404 10.7650 10.9792 11.0040 k = 0.0398 0.0230 0.0649 ( 2267 PWs) bands (ev): -94.2469 -94.2469 -8.2670 -8.2670 5.0198 5.0271 5.4262 5.4363 5.6245 5.6260 10.1543 10.1544 10.6125 10.6150 10.7033 10.7267 10.8726 10.8972 k = 0.0341 0.0197 0.0557 ( 2263 PWs) bands (ev): -94.2469 -94.2469 -8.2783 -8.2783 5.0893 5.0942 5.4853 5.4922 5.6409 5.6419 10.1281 10.1282 10.5979 10.6008 10.6696 10.6914 10.7810 10.8049 k = 0.0284 0.0164 0.0464 ( 2261 PWs) bands (ev): -94.2469 -94.2469 -8.2879 -8.2879 5.1449 5.1479 5.5415 5.5457 5.6560 5.6567 10.1009 10.1011 10.5849 10.5883 10.6401 10.6597 10.7059 10.7286 k = 0.0227 0.0131 0.0371 ( 2265 PWs) bands (ev): -94.2469 -94.2469 -8.2958 -8.2958 5.1875 5.1890 5.5924 5.5947 5.6694 5.6697 10.0738 10.0740 10.5734 10.5773 10.6155 10.6319 10.6486 10.6688 k = 0.0170 0.0098 0.0278 ( 2269 PWs) bands (ev): -94.2469 -94.2469 -8.3019 -8.3019 5.2184 5.2190 5.6355 5.6365 5.6804 5.6806 10.0487 10.0488 10.5628 10.5667 10.5967 10.6078 10.6102 10.6251 k = 0.0114 0.0066 0.0186 ( 2273 PWs) bands (ev): -94.2469 -94.2469 -8.3062 -8.3062 5.2392 5.2394 5.6682 5.6685 5.6887 5.6888 10.0282 10.0282 10.5535 10.5558 10.5843 10.5869 10.5912 10.5961 k = 0.0057 0.0033 0.0093 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3089 -8.3089 5.2511 5.2512 5.6886 5.6887 5.6938 5.6938 10.0146 10.0146 10.5465 10.5469 10.5774 10.5776 10.5795 10.5801 k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3098 -8.3098 5.2550 5.2550 5.6956 5.6956 5.6956 5.6956 10.0099 10.0099 10.5437 10.5437 10.5752 10.5752 10.5752 10.5752 k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3098 -8.3098 5.2550 5.2550 5.6956 5.6956 5.6956 5.6956 10.0099 10.0099 10.5437 10.5437 10.5752 10.5752 10.5752 10.5752 k = 0.0093 0.0053 0.0038 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3089 -8.3089 5.2512 5.2512 5.6884 5.6884 5.6942 5.6942 10.0146 10.0146 10.5467 10.5467 10.5775 10.5775 10.5797 10.5797 k = 0.0185 0.0107 0.0076 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.3063 -8.3063 5.2392 5.2392 5.6674 5.6674 5.6900 5.6900 10.0280 10.0280 10.5551 10.5551 10.5844 10.5844 10.5942 10.5942 k = 0.0278 0.0160 0.0113 ( 2265 PWs) bands (ev): -94.2469 -94.2469 -8.3019 -8.3019 5.2182 5.2182 5.6344 5.6344 5.6832 5.6832 10.0480 10.0480 10.5680 10.5680 10.5959 10.5959 10.6210 10.6210 k = 0.0370 0.0214 0.0151 ( 2265 PWs) bands (ev): -94.2469 -94.2469 -8.2958 -8.2958 5.1863 5.1863 5.5926 5.5926 5.6737 5.6737 10.0716 10.0716 10.5846 10.5846 10.6118 10.6118 10.6622 10.6622 k = 0.0463 0.0267 0.0189 ( 2265 PWs) bands (ev): -94.2469 -94.2469 -8.2880 -8.2880 5.1413 5.1413 5.5458 5.5458 5.6616 5.6616 10.0956 10.0956 10.6049 10.6049 10.6319 10.6319 10.7197 10.7197 k = 0.0556 0.0321 0.0227 ( 2271 PWs) bands (ev): -94.2469 -94.2469 -8.2785 -8.2785 5.0806 5.0806 5.4982 5.4982 5.6471 5.6471 10.1174 10.1174 10.6287 10.6287 10.6561 10.6561 10.7941 10.7941 k = 0.0648 0.0374 0.0265 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -8.2672 -8.2672 5.0031 5.0031 5.4528 5.4528 5.6302 5.6302 10.1355 10.1355 10.6561 10.6561 10.6842 10.6842 10.8852 10.8852 k = 0.0741 0.0428 0.0302 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -8.2543 -8.2543 4.9092 4.9092 5.4112 5.4112 5.6111 5.6111 10.1494 10.1494 10.6868 10.6868 10.7159 10.7159 10.9915 10.9915 k = 0.0833 0.0481 0.0340 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -8.2397 -8.2397 4.8007 4.8007 5.3731 5.3731 5.5900 5.5900 10.1593 10.1593 10.7206 10.7206 10.7509 10.7509 11.1113 11.1113 k = 0.0926 0.0535 0.0378 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -8.2234 -8.2234 4.6801 4.6801 5.3377 5.3377 5.5669 5.5669 10.1657 10.1657 10.7572 10.7572 10.7888 10.7888 11.2425 11.2425 k = 0.1019 0.0588 0.0416 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -8.2056 -8.2056 4.5498 4.5498 5.3040 5.3040 5.5422 5.5422 10.1693 10.1693 10.7963 10.7963 10.8293 10.8293 11.3831 11.3831 k = 0.1111 0.0642 0.0454 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -8.1861 -8.1861 4.4119 4.4119 5.2712 5.2712 5.5159 5.5159 10.1706 10.1706 10.8376 10.8376 10.8721 10.8721 11.5314 11.5314 k = 0.1204 0.0695 0.0491 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -8.1650 -8.1650 4.2679 4.2679 5.2389 5.2389 5.4883 5.4883 10.1700 10.1700 10.8807 10.8807 10.9167 10.9167 11.6858 11.6858 k = 0.1296 0.0748 0.0529 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -8.1424 -8.1424 4.1194 4.1194 5.2068 5.2068 5.4594 5.4594 10.1678 10.1678 10.9253 10.9253 10.9627 10.9627 11.8451 11.8451 k = 0.1389 0.0802 0.0567 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -8.1183 -8.1183 3.9674 3.9674 5.1747 5.1747 5.4295 5.4295 10.1644 10.1644 10.9708 10.9708 11.0097 11.0097 12.0081 12.0081 k = 0.1481 0.0855 0.0605 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -8.0927 -8.0927 3.8128 3.8128 5.1424 5.1424 5.3987 5.3987 10.1599 10.1599 11.0169 11.0169 11.0573 11.0573 12.1740 12.1740 k = 0.1574 0.0909 0.0643 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -8.0657 -8.0657 3.6564 3.6564 5.1099 5.1099 5.3673 5.3673 10.1546 10.1546 11.0632 11.0632 11.1050 11.1050 12.3417 12.3417 k = 0.1667 0.0962 0.0680 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -8.0373 -8.0373 3.4989 3.4989 5.0773 5.0773 5.3353 5.3353 10.1486 10.1486 11.1093 11.1093 11.1523 11.1523 12.5106 12.5106 k = 0.1759 0.1016 0.0718 ( 2280 PWs) bands (ev): -94.2469 -94.2469 -8.0076 -8.0076 3.3408 3.3408 5.0447 5.0447 5.3028 5.3028 10.1420 10.1420 11.1547 11.1547 11.1990 11.1990 12.6800 12.6800 k = 0.1852 0.1069 0.0756 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.9766 -7.9766 3.1827 3.1827 5.0120 5.0120 5.2701 5.2701 10.1349 10.1349 11.1990 11.1990 11.2444 11.2444 12.8493 12.8493 k = 0.1944 0.1123 0.0794 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.9444 -7.9444 3.0248 3.0248 4.9794 4.9794 5.2373 5.2373 10.1273 10.1273 11.2418 11.2418 11.2882 11.2882 13.0179 13.0179 k = 0.2037 0.1176 0.0832 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.9110 -7.9110 2.8678 2.8678 4.9469 4.9469 5.2045 5.2045 10.1195 10.1195 11.2828 11.2828 11.3301 11.3301 13.1853 13.1853 k = 0.2130 0.1230 0.0869 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.8766 -7.8766 2.7118 2.7118 4.9146 4.9146 5.1718 5.1718 10.1114 10.1114 11.3216 11.3216 11.3697 11.3697 13.3510 13.3510 k = 0.2222 0.1283 0.0907 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -7.8411 -7.8411 2.5572 2.5572 4.8826 4.8826 5.1393 5.1393 10.1030 10.1030 11.3580 11.3580 11.4066 11.4066 13.5144 13.5144 k = 0.2315 0.1336 0.0945 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -7.8047 -7.8047 2.4044 2.4044 4.8510 4.8510 5.1071 5.1071 10.0946 10.0946 11.3917 11.3917 11.4407 11.4407 13.6750 13.6750 k = 0.2407 0.1390 0.0983 ( 2277 PWs) bands (ev): -94.2469 -94.2469 -7.7674 -7.7674 2.2535 2.2535 4.8199 4.8199 5.0754 5.0754 10.0860 10.0860 11.4224 11.4224 11.4718 11.4718 13.8324 13.8324 k = 0.2500 0.1443 0.1021 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.7294 -7.7294 2.1048 2.1048 4.7893 4.7893 5.0441 5.0441 10.0774 10.0774 11.4501 11.4501 11.4997 11.4997 13.9860 13.9860 k = 0.2593 0.1497 0.1058 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.6908 -7.6908 1.9587 1.9587 4.7592 4.7592 5.0135 5.0135 10.0687 10.0687 11.4747 11.4747 11.5243 11.5243 14.1353 14.1353 k = 0.2685 0.1550 0.1096 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.6515 -7.6515 1.8153 1.8153 4.7299 4.7299 4.9835 4.9835 10.0601 10.0601 11.4961 11.4961 11.5456 11.5456 14.2797 14.2797 k = 0.2778 0.1604 0.1134 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.6119 -7.6119 1.6748 1.6748 4.7013 4.7013 4.9543 4.9543 10.0515 10.0515 11.5143 11.5143 11.5636 11.5636 14.4187 14.4187 k = 0.2870 0.1657 0.1172 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.5719 -7.5719 1.5375 1.5375 4.6735 4.6735 4.9258 4.9258 10.0431 10.0431 11.5295 11.5295 11.5785 11.5785 14.5516 14.5516 k = 0.2963 0.1711 0.1210 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.5318 -7.5318 1.4037 1.4037 4.6465 4.6465 4.8982 4.8982 10.0348 10.0348 11.5418 11.5418 11.5904 11.5904 14.6779 14.6779 k = 0.3056 0.1764 0.1247 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -7.4916 -7.4916 1.2735 1.2735 4.6204 4.6204 4.8716 4.8716 10.0266 10.0266 11.5512 11.5512 11.5994 11.5994 14.7969 14.7969 k = 0.3148 0.1818 0.1285 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.4514 -7.4514 1.1471 1.1471 4.5953 4.5953 4.8459 4.8459 10.0187 10.0187 11.5581 11.5581 11.6058 11.6058 14.9081 14.9081 k = 0.3241 0.1871 0.1323 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.4116 -7.4116 1.0249 1.0249 4.5711 4.5711 4.8212 4.8212 10.0109 10.0109 11.5627 11.5627 11.6097 11.6097 15.0110 15.0110 k = 0.3333 0.1925 0.1361 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.3721 -7.3721 0.9069 0.9069 4.5480 4.5480 4.7976 4.7976 10.0035 10.0035 11.5651 11.5651 11.6116 11.6116 15.1052 15.1052 k = 0.3426 0.1978 0.1399 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.3332 -7.3332 0.7935 0.7935 4.5259 4.5259 4.7750 4.7750 9.9962 9.9962 11.5657 11.5657 11.6115 11.6115 15.1905 15.1905 k = 0.3519 0.2031 0.1436 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.2951 -7.2951 0.6849 0.6849 4.5050 4.5050 4.7536 4.7536 9.9893 9.9893 11.5646 11.5646 11.6099 11.6099 15.2668 15.2668 k = 0.3611 0.2085 0.1474 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -7.2579 -7.2579 0.5812 0.5812 4.4852 4.4852 4.7334 4.7334 9.9827 9.9827 11.5622 11.5622 11.6069 11.6069 15.3342 15.3342 k = 0.3704 0.2138 0.1512 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -7.2219 -7.2219 0.4828 0.4828 4.4665 4.4665 4.7143 4.7143 9.9764 9.9764 11.5587 11.5587 11.6028 11.6028 15.3931 15.3931 k = 0.3796 0.2192 0.1550 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -7.1871 -7.1871 0.3899 0.3899 4.4490 4.4490 4.6964 4.6964 9.9705 9.9705 11.5544 11.5544 11.5979 11.5979 15.4440 15.4440 k = 0.3889 0.2245 0.1588 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -7.1539 -7.1539 0.3027 0.3027 4.4328 4.4328 4.6798 4.6798 9.9650 9.9650 11.5494 11.5494 11.5924 11.5924 15.4875 15.4875 k = 0.3981 0.2299 0.1625 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -7.1224 -7.1224 0.2213 0.2213 4.4177 4.4177 4.6645 4.6645 9.9598 9.9598 11.5441 11.5441 11.5865 11.5865 15.5241 15.5241 k = 0.4074 0.2352 0.1663 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -7.0928 -7.0928 0.1462 0.1462 4.4039 4.4039 4.6504 4.6504 9.9550 9.9550 11.5385 11.5385 11.5805 11.5805 15.5548 15.5548 k = 0.4167 0.2406 0.1701 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -7.0653 -7.0653 0.0774 0.0774 4.3914 4.3914 4.6376 4.6376 9.9507 9.9507 11.5329 11.5329 11.5744 11.5744 15.5801 15.5801 k = 0.4259 0.2459 0.1739 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -7.0401 -7.0401 0.0152 0.0152 4.3801 4.3801 4.6261 4.6261 9.9468 9.9468 11.5274 11.5274 11.5686 11.5686 15.6009 15.6009 k = 0.4352 0.2513 0.1777 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -7.0174 -7.0174 -0.0402 -0.0402 4.3702 4.3702 4.6160 4.6160 9.9433 9.9433 11.5223 11.5223 11.5630 11.5630 15.6177 15.6177 k = 0.4444 0.2566 0.1814 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9973 -6.9973 -0.0887 -0.0887 4.3615 4.3615 4.6071 4.6071 9.9403 9.9403 11.5175 11.5175 11.5580 11.5580 15.6311 15.6311 k = 0.4537 0.2619 0.1852 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9801 -6.9801 -0.1300 -0.1300 4.3542 4.3542 4.5997 4.5997 9.9377 9.9377 11.5134 11.5134 11.5535 11.5535 15.6416 15.6416 k = 0.4630 0.2673 0.1890 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9657 -6.9657 -0.1640 -0.1640 4.3482 4.3482 4.5935 4.5935 9.9355 9.9355 11.5098 11.5098 11.5498 11.5498 15.6497 15.6497 k = 0.4722 0.2726 0.1928 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9545 -6.9545 -0.1905 -0.1905 4.3435 4.3435 4.5887 4.5887 9.9339 9.9339 11.5070 11.5070 11.5467 11.5467 15.6556 15.6556 k = 0.4815 0.2780 0.1966 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9464 -6.9464 -0.2096 -0.2096 4.3402 4.3402 4.5853 4.5853 9.9327 9.9327 11.5049 11.5049 11.5445 11.5445 15.6597 15.6597 k = 0.4907 0.2833 0.2003 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9415 -6.9415 -0.2211 -0.2211 4.3381 4.3381 4.5833 4.5833 9.9320 9.9320 11.5036 11.5036 11.5432 11.5432 15.6620 15.6620 k = 0.5000 0.2887 0.2041 ( 2332 PWs) bands (ev): -94.2469 -94.2469 -6.9398 -6.9398 -0.2249 -0.2249 4.3375 4.3375 4.5826 4.5826 9.9317 9.9317 11.5032 11.5032 11.5428 11.5428 15.6628 15.6628 k = 0.5000 0.2887 0.2041 ( 2332 PWs) bands (ev): -94.2469 -94.2469 -6.9398 -6.9398 -0.2249 -0.2249 4.3375 4.3375 4.5826 4.5826 9.9317 9.9317 11.5032 11.5032 11.5428 11.5428 15.6628 15.6628 k = 0.5033 0.2792 0.2095 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9392 -6.9392 -0.2241 -0.2236 4.3327 4.3343 4.5784 4.5784 9.9373 9.9385 11.5027 11.5051 11.5440 11.5442 15.6612 15.6697 k = 0.5066 0.2697 0.2149 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9375 -6.9375 -0.2212 -0.2201 4.3197 4.3231 4.5662 4.5664 9.9549 9.9574 11.5010 11.5062 11.5505 11.5514 15.6647 15.6817 k = 0.5099 0.2602 0.2202 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9347 -6.9347 -0.2161 -0.2145 4.2980 4.3032 4.5469 4.5473 9.9840 9.9877 11.4943 11.5021 11.5671 11.5684 15.6728 15.6983 k = 0.5132 0.2507 0.2256 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.9308 -6.9308 -0.2089 -0.2067 4.2667 4.2739 4.5219 4.5227 10.0235 10.0282 11.4830 11.4928 11.5943 11.5957 15.6848 15.7187 k = 0.5164 0.2412 0.2310 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9257 -6.9257 -0.1996 -0.1969 4.2251 4.2343 4.4929 4.4942 10.0717 10.0774 11.4695 11.4808 11.6310 11.6323 15.6993 15.7417 k = 0.5197 0.2317 0.2364 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9195 -6.9195 -0.1881 -0.1849 4.1726 4.1838 4.4614 4.4633 10.1267 10.1331 11.4560 11.4686 11.6764 11.6775 15.7152 15.7658 k = 0.5230 0.2222 0.2417 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9123 -6.9123 -0.1746 -0.1707 4.1094 4.1225 4.4285 4.4309 10.1856 10.1926 11.4452 11.4589 11.7299 11.7309 15.7305 15.7894 k = 0.5263 0.2127 0.2471 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9041 -6.9041 -0.1590 -0.1545 4.0362 4.0509 4.3948 4.3975 10.2451 10.2522 11.4406 11.4547 11.7912 11.7921 15.7435 15.8104 k = 0.5296 0.2032 0.2525 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.8948 -6.8948 -0.1413 -0.1361 3.9539 3.9701 4.3604 4.3632 10.3012 10.3080 11.4459 11.4599 11.8601 11.8610 15.7521 15.8266 k = 0.5329 0.1937 0.2578 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8846 -6.8846 -0.1215 -0.1157 3.8639 3.8814 4.3252 4.3281 10.3495 10.3553 11.4654 11.4786 11.9362 11.9370 15.7540 15.8357 k = 0.5362 0.1842 0.2632 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8734 -6.8734 -0.0997 -0.0932 3.7672 3.7860 4.2890 4.2919 10.3859 10.3900 11.5030 11.5146 12.0192 12.0200 15.7471 15.8352 k = 0.5395 0.1747 0.2686 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8613 -6.8613 -0.0759 -0.0686 3.6650 3.6851 4.2519 4.2548 10.4074 10.4094 11.5613 11.5707 12.1090 12.1097 15.7290 15.8225 k = 0.5428 0.1652 0.2740 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.8483 -6.8483 -0.0501 -0.0420 3.5584 3.5797 4.2139 4.2167 10.4128 10.4131 11.6406 11.6474 12.2050 12.2058 15.6980 15.7956 k = 0.5461 0.1557 0.2793 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.8346 -6.8346 -0.0223 -0.0133 3.4482 3.4707 4.1749 4.1776 10.4013 10.4040 11.7395 11.7437 12.3072 12.3079 15.6524 15.7525 k = 0.5493 0.1462 0.2847 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.8201 -6.8201 0.0074 0.0174 3.3352 3.3590 4.1351 4.1378 10.3774 10.3822 11.8555 11.8572 12.4150 12.4157 15.5915 15.6922 k = 0.5526 0.1367 0.2901 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.8050 -6.8050 0.0389 0.0500 3.2203 3.2454 4.0946 4.0972 10.3437 10.3503 11.9850 11.9857 12.5282 12.5288 15.5150 15.6147 k = 0.5559 0.1272 0.2954 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.7892 -6.7892 0.0724 0.0846 3.1040 3.1305 4.0536 4.0561 10.3026 10.3107 12.1247 12.1275 12.6464 12.6471 15.4238 15.5208 k = 0.5592 0.1177 0.3008 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.7729 -6.7729 0.1076 0.1211 2.9870 3.0150 4.0121 4.0146 10.2561 10.2654 12.2739 12.2788 12.7694 12.7700 15.3190 15.4122 k = 0.5625 0.1083 0.3062 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.7561 -6.7561 0.1446 0.1595 2.8699 2.8994 3.9704 3.9728 10.2058 10.2161 12.4308 12.4377 12.8967 12.8972 15.2025 15.2910 k = 0.5658 0.0988 0.3116 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.7390 -6.7390 0.1833 0.1997 2.7530 2.7843 3.9286 3.9310 10.1529 10.1639 12.5939 12.6028 13.0279 13.0284 15.0765 15.1598 k = 0.5691 0.0893 0.3169 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.7215 -6.7215 0.2235 0.2418 2.6370 2.6701 3.8869 3.8892 10.0982 10.1099 12.7618 12.7729 13.1627 13.1632 14.9431 15.0209 k = 0.5724 0.0798 0.3223 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.7039 -6.7039 0.2653 0.2855 2.5222 2.5575 3.8454 3.8476 10.0426 10.0548 12.9330 12.9467 13.3008 13.3011 14.8044 14.8766 k = 0.5757 0.0703 0.3277 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.6861 -6.6861 0.3084 0.3309 2.4091 2.4468 3.8042 3.8064 9.9867 9.9992 13.1062 13.1231 13.4416 13.4417 14.6628 14.7290 k = 0.5789 0.0608 0.3330 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.6684 -6.6683 0.3528 0.3778 2.2982 2.3385 3.7635 3.7656 9.9308 9.9436 13.2791 13.3002 13.5846 13.5847 14.5211 14.5806 k = 0.5822 0.0513 0.3384 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.6507 -6.6507 0.3982 0.4262 2.1897 2.2332 3.7234 3.7255 9.8754 9.8885 13.4473 13.4751 13.7293 13.7298 14.3841 14.4350 k = 0.5855 0.0418 0.3438 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.6333 -6.6333 0.4444 0.4759 2.0842 2.1313 3.6841 3.6862 9.8208 9.8340 13.6006 13.6403 13.8748 13.8760 14.2625 14.3003 k = 0.5888 0.0323 0.3492 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.6162 -6.6162 0.4911 0.5267 1.9821 2.0334 3.6456 3.6477 9.7672 9.7805 13.7078 13.7698 14.0180 14.0209 14.1897 14.2053 k = 0.5921 0.0228 0.3545 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.5996 -6.5996 0.5379 0.5784 1.8840 1.9401 3.6081 3.6102 9.7148 9.7282 13.7107 13.7901 14.1469 14.1536 14.2340 14.2348 k = 0.5954 0.0133 0.3599 ( 2290 PWs) bands (ev): -94.2469 -94.2469 -6.5835 -6.5835 0.5844 0.6306 1.7903 1.8523 3.5717 3.5738 9.6638 9.6772 13.6207 13.6967 14.2784 14.2825 14.3745 14.3754 k = 0.5987 0.0038 0.3653 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5682 -6.5682 0.6297 0.6828 1.7019 1.7708 3.5365 3.5385 9.6144 9.6278 13.4947 13.5647 14.4195 14.4200 14.5407 14.5438 k = 0.6020-0.0057 0.3706 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5538 -6.5538 0.6730 0.7342 1.6196 1.6968 3.5025 3.5046 9.5666 9.5800 13.3570 13.4223 14.5576 14.5590 14.7153 14.7215 k = 0.6053-0.0152 0.3760 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5403 -6.5403 0.7129 0.7838 1.5449 1.6318 3.4699 3.4720 9.5206 9.5340 13.2154 13.2772 14.6910 14.6933 14.8922 14.9020 k = 0.6086-0.0247 0.3814 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.5279 -6.5279 0.7479 0.8295 1.4799 1.5776 3.4387 3.4408 9.4764 9.4897 13.0731 13.1320 14.8184 14.8214 15.0673 15.0811 k = 0.6118-0.0342 0.3868 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.5168 -6.5168 0.7759 0.8685 1.4275 1.5363 3.4090 3.4111 9.4341 9.4474 12.9316 12.9881 14.9387 14.9422 15.2359 15.2544 k = 0.6151-0.0437 0.3921 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.5071 -6.5071 0.7951 0.8968 1.3919 1.5099 3.3808 3.3830 9.3938 9.4070 12.7917 12.8461 15.0507 15.0547 15.3927 15.4166 k = 0.6184-0.0532 0.3975 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.4989 -6.4989 0.8042 0.9104 1.3773 1.4999 3.3543 3.3565 9.3555 9.3686 12.6541 12.7067 15.1535 15.1581 15.5305 15.5604 k = 0.6217-0.0627 0.4029 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.4923 -6.4923 0.8033 0.9076 1.3855 1.5063 3.3295 3.3317 9.3192 9.3323 12.5190 12.5701 15.2460 15.2513 15.6412 15.6769 k = 0.6250-0.0722 0.4082 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.6250-0.0722 0.4082 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.6193-0.0689 0.4175 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4873 -6.4872 0.7947 0.8922 1.4144 1.5285 3.3003 3.3043 9.2937 9.3069 12.3879 12.4375 15.2981 15.3143 15.7146 15.7597 k = 0.6136-0.0656 0.4268 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4866 -6.4866 0.7969 0.8948 1.4168 1.5311 3.2832 3.2900 9.3197 9.3335 12.3908 12.4404 15.2254 15.2529 15.6964 15.7539 k = 0.6080-0.0623 0.4361 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4855 -6.4854 0.8007 0.8990 1.4207 1.5356 3.2559 3.2657 9.3626 9.3774 12.3956 12.4451 15.1251 15.1605 15.6583 15.7292 k = 0.6023-0.0590 0.4454 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4839 -6.4839 0.8059 0.9048 1.4262 1.5418 3.2191 3.2318 9.4220 9.4380 12.4023 12.4518 15.0076 15.0477 15.5981 15.6797 k = 0.5966-0.0558 0.4546 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4820 -6.4819 0.8126 0.9123 1.4332 1.5497 3.1735 3.1892 9.4971 9.5145 12.4110 12.4603 14.8792 14.9217 15.5177 15.6066 k = 0.5909-0.0525 0.4639 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4796 -6.4796 0.8207 0.9215 1.4416 1.5593 3.1202 3.1387 9.5871 9.6058 12.4216 12.4707 14.7439 14.7871 15.4209 15.5140 k = 0.5852-0.0492 0.4732 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -6.4769 -6.4769 0.8301 0.9322 1.4514 1.5705 3.0602 3.0812 9.6910 9.7109 12.4341 12.4830 14.6039 14.6467 15.3114 15.4067 k = 0.5795-0.0459 0.4825 ( 2291 PWs) bands (ev): -94.2469 -94.2469 -6.4739 -6.4739 0.8408 0.9445 1.4624 1.5832 2.9944 3.0180 9.8076 9.8288 12.4486 12.4971 14.4610 14.5025 15.1925 15.2888 k = 0.5739-0.0426 0.4918 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.4707 -6.4706 0.8528 0.9583 1.4746 1.5975 2.9241 2.9500 9.9358 9.9581 12.4649 12.5130 14.3164 14.3560 15.0667 15.1634 k = 0.5682-0.0394 0.5010 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4672 -6.4672 0.8659 0.9735 1.4876 1.6130 2.8504 2.8784 10.0745 10.0977 12.4832 12.5308 14.1711 14.2083 14.9364 15.0331 k = 0.5625-0.0361 0.5103 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4635 -6.4635 0.8800 0.9902 1.5014 1.6298 2.7746 2.8045 10.2223 10.2462 12.5034 12.5502 14.0259 14.0604 14.8031 14.8999 k = 0.5568-0.0328 0.5196 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4598 -6.4598 0.8949 1.0080 1.5156 1.6476 2.6978 2.7293 10.3778 10.4023 12.5255 12.5714 13.8816 13.9132 14.6682 14.7652 k = 0.5511-0.0295 0.5289 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -6.4560 -6.4560 0.9106 1.0270 1.5299 1.6661 2.6213 2.6542 10.5395 10.5644 12.5495 12.5942 13.7392 13.7678 14.5330 14.6305 k = 0.5455-0.0262 0.5381 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -6.4523 -6.4522 0.9266 1.0470 1.5437 1.6850 2.5466 2.5803 10.7057 10.7306 12.5754 12.6185 13.5997 13.6252 14.3985 14.4969 k = 0.5398-0.0230 0.5474 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4486 -6.4486 0.9428 1.0677 1.5566 1.7038 2.4752 2.5092 10.8743 10.8987 12.6032 12.6440 13.4646 13.4869 14.2656 14.3655 k = 0.5341-0.0197 0.5567 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4452 -6.4452 0.9588 1.0887 1.5678 1.7219 2.4087 2.4422 11.0425 11.0659 12.6327 12.6703 13.3357 13.3548 14.1357 14.2377 k = 0.5284-0.0164 0.5660 ( 2289 PWs) bands (ev): -94.2469 -94.2469 -6.4420 -6.4420 0.9741 1.1096 1.5765 1.7386 2.3491 2.3811 11.2064 11.2282 12.6636 12.6966 13.2161 13.2319 14.0100 14.1151 k = 0.5227-0.0131 0.5753 ( 2285 PWs) bands (ev): -94.2469 -94.2469 -6.4392 -6.4392 0.9882 1.1298 1.5821 1.7529 2.2984 2.3276 11.3609 11.3802 12.6948 12.7215 13.1103 13.1226 13.8906 14.0000 k = 0.5170-0.0098 0.5845 ( 2287 PWs) bands (ev): -94.2469 -94.2469 -6.4369 -6.4369 1.0004 1.1482 1.5842 1.7638 2.2585 2.2836 11.4983 11.5139 12.7238 12.7417 13.0253 13.0339 13.7808 13.8960 k = 0.5114-0.0066 0.5938 ( 2283 PWs) bands (ev): -94.2469 -94.2469 -6.4351 -6.4351 1.0101 1.1636 1.5832 1.7707 2.2309 2.2507 11.6084 11.6194 12.7452 12.7531 12.9701 12.9750 13.6865 13.8086 k = 0.5057-0.0033 0.6031 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4339 -6.4339 1.0165 1.1742 1.5805 1.7738 2.2156 2.2303 11.6798 11.6860 12.7541 12.7557 12.9484 12.9493 13.6178 13.7470 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4335 -6.4335 1.0187 1.1782 1.5790 1.7744 2.2112 2.2234 11.7041 11.7079 12.7553 12.7562 12.9445 12.9465 13.5908 13.7234 k = 0.5000-0.0000 0.6124 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4335 -6.4335 1.0187 1.1782 1.5790 1.7744 2.2112 2.2234 11.7041 11.7079 12.7553 12.7562 12.9445 12.9465 13.5908 13.7234 k = 0.5000 0.0066 0.6031 ( 2268 PWs) bands (ev): -94.2468 -94.2468 -6.4343 -6.4343 1.0175 1.1768 1.5752 1.7698 2.2182 2.2349 11.6984 11.7058 12.7175 12.7182 12.9847 12.9870 13.5972 13.7296 k = 0.5000 0.0131 0.5938 ( 2280 PWs) bands (ev): -94.2469 -94.2469 -6.4365 -6.4365 1.0136 1.1722 1.5655 1.7574 2.2408 2.2655 11.6841 11.6972 12.6433 12.6445 13.0664 13.0682 13.6162 13.7480 k = 0.5000 0.0197 0.5845 ( 2280 PWs) bands (ev): -94.2469 -94.2469 -6.4402 -6.4402 1.0065 1.1629 1.5541 1.7415 2.2781 2.3097 11.6629 11.6814 12.5608 12.5638 13.1609 13.1614 13.6474 13.7781 k = 0.5000 0.0262 0.5753 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4453 -6.4453 0.9955 1.1471 1.5458 1.7264 2.3269 2.3636 11.6359 11.6592 12.4771 12.4824 13.2597 13.2617 13.6901 13.8189 k = 0.5000 0.0328 0.5660 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4519 -6.4518 0.9798 1.1234 1.5448 1.7158 2.3842 2.4246 11.6041 11.6314 12.3940 12.4018 13.3610 13.3667 13.7436 13.8696 k = 0.5000 0.0394 0.5567 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.4597 -6.4597 0.9588 1.0912 1.5536 1.7124 2.4478 2.4906 11.5686 11.5992 12.3122 12.3227 13.4641 13.4751 13.8071 13.9291 k = 0.5000 0.0459 0.5474 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4689 -6.4689 0.9322 1.0517 1.5726 1.7177 2.5160 2.5602 11.5305 11.5636 12.2320 12.2453 13.5680 13.5863 13.8801 13.9965 k = 0.5000 0.0525 0.5381 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4793 -6.4793 0.9003 1.0062 1.6013 1.7325 2.5874 2.6325 11.4908 11.5257 12.1533 12.1695 13.6718 13.6996 13.9621 14.0710 k = 0.5000 0.0590 0.5289 ( 2290 PWs) bands (ev): -94.2469 -94.2469 -6.4909 -6.4908 0.8636 0.9566 1.6387 1.7567 2.6612 2.7069 11.4504 11.4864 12.0765 12.0956 13.7745 13.8143 14.0525 14.1520 k = 0.5000 0.0656 0.5196 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.5035 -6.5034 0.8230 0.9042 1.6838 1.7899 2.7367 2.7826 11.4100 11.4466 12.0014 12.0234 13.8750 13.9293 14.1509 14.2391 k = 0.5000 0.0722 0.5103 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.5171 -6.5170 0.7792 0.8502 1.7357 1.8315 2.8134 2.8593 11.3702 11.4069 11.9281 11.9531 13.9725 14.0432 14.2565 14.3321 k = 0.5000 0.0787 0.5010 ( 2282 PWs) bands (ev): -94.2469 -94.2469 -6.5316 -6.5315 0.7332 0.7953 1.7939 1.8807 2.8909 2.9365 11.3315 11.3679 11.8566 11.8846 14.0661 14.1541 14.3682 14.4312 k = 0.5000 0.0853 0.4918 ( 2282 PWs) bands (ev): -94.2469 -94.2469 -6.5468 -6.5468 0.6857 0.7402 1.8578 1.9370 2.9687 3.0140 11.2945 11.3301 11.7869 11.8180 14.1546 14.2598 14.4842 14.5361 k = 0.5000 0.0919 0.4825 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.5628 -6.5628 0.6373 0.6853 1.9269 1.9998 3.0466 3.0915 11.2594 11.2937 11.7191 11.7535 14.2362 14.3571 14.6026 14.6460 k = 0.5000 0.0984 0.4732 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.5794 -6.5794 0.5885 0.6310 2.0010 2.0683 3.1243 3.1687 11.2265 11.2590 11.6533 11.6910 14.3076 14.4421 14.7208 14.7591 k = 0.5000 0.1050 0.4639 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.5965 -6.5965 0.5398 0.5775 2.0796 2.1422 3.2015 3.2454 11.1958 11.2260 11.5895 11.6309 14.3630 14.5079 14.8347 14.8713 k = 0.5000 0.1115 0.4546 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.6140 -6.6140 0.4914 0.5250 2.1625 2.2210 3.2780 3.3213 11.1675 11.1948 11.5279 11.5733 14.3927 14.5432 14.9383 14.9770 k = 0.5000 0.1181 0.4454 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.6318 -6.6318 0.4437 0.4737 2.2493 2.3044 3.3536 3.3962 11.1413 11.1649 11.4688 11.5187 14.3831 14.5319 15.0248 15.0699 k = 0.5000 0.1247 0.4361 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.6498 -6.6498 0.3969 0.4238 2.3398 2.3917 3.4281 3.4699 11.1168 11.1360 11.4127 11.4676 14.3234 14.4626 15.0932 15.1493 k = 0.5000 0.1312 0.4268 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.6679 -6.6679 0.3511 0.3754 2.4336 2.4828 3.5012 3.5422 11.0932 11.1073 11.3604 11.4207 14.2142 14.3407 15.1530 15.2224 k = 0.5000 0.1378 0.4175 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.6860 -6.6860 0.3066 0.3284 2.5305 2.5773 3.5729 3.6129 11.0692 11.0778 11.3130 11.3789 14.0679 14.1829 15.2137 15.2952 k = 0.5000 0.1443 0.4082 ( 2286 PWs) bands (ev): -94.2469 -94.2469 -6.7040 -6.7040 0.2634 0.2831 2.6300 2.6746 3.6428 3.6819 11.0430 11.0464 11.2724 11.3434 13.8989 14.0048 15.2779 15.3689 k = 0.5000 0.1509 0.3990 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.7218 -6.7218 0.2216 0.2395 2.7319 2.7745 3.7109 3.7490 11.0111 11.0132 11.2404 11.3150 13.7178 13.8166 15.3444 15.4424 k = 0.5000 0.1575 0.3897 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.7394 -6.7394 0.1814 0.1976 2.8358 2.8766 3.7770 3.8139 10.9725 10.9772 11.2182 11.2941 13.5315 13.6246 15.4109 15.5137 k = 0.5000 0.1640 0.3804 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.7566 -6.7566 0.1429 0.1576 2.9413 2.9803 3.8410 3.8767 10.9293 10.9356 11.2056 11.2808 13.3446 13.4328 15.4752 15.5812 k = 0.5000 0.1706 0.3711 ( 2296 PWs) bands (ev): -94.2469 -94.2469 -6.7734 -6.7734 0.1060 0.1193 3.0479 3.0853 3.9027 3.9370 10.8818 10.8892 11.2014 11.2744 13.1602 13.2439 15.5358 15.6434 k = 0.5000 0.1771 0.3619 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.7898 -6.7898 0.0709 0.0830 3.1552 3.1909 3.9621 3.9950 10.8304 10.8389 11.2043 11.2742 12.9805 13.0601 15.5910 15.6990 k = 0.5000 0.1837 0.3526 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.8055 -6.8055 0.0376 0.0486 3.2626 3.2968 4.0190 4.0503 10.7755 10.7852 11.2128 11.2793 12.8073 12.8830 15.6396 15.7469 k = 0.5000 0.1903 0.3433 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.8207 -6.8207 0.0061 0.0161 3.3695 3.4021 4.0733 4.1030 10.7177 10.7283 11.2259 11.2889 12.6423 12.7140 15.6808 15.7861 k = 0.5000 0.1968 0.3340 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.8351 -6.8351 -0.0234 -0.0144 3.4753 3.5064 4.1252 4.1531 10.6570 10.6685 11.2429 11.3024 12.4867 12.5543 15.7138 15.8161 k = 0.5000 0.2034 0.3247 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.8488 -6.8488 -0.0511 -0.0429 3.5793 3.6087 4.1744 4.2004 10.5939 10.6057 11.2630 11.3189 12.3418 12.4050 15.7382 15.8365 k = 0.5000 0.2099 0.3155 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.8617 -6.8617 -0.0767 -0.0694 3.6807 3.7083 4.2212 4.2451 10.5284 10.5402 11.2855 11.3379 12.2084 12.2671 15.7540 15.8475 k = 0.5000 0.2165 0.3062 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.8737 -6.8737 -0.1004 -0.0939 3.7784 3.8041 4.2656 4.2873 10.4610 10.4725 11.3099 11.3587 12.0873 12.1412 15.7618 15.8494 k = 0.5000 0.2231 0.2969 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.8848 -6.8848 -0.1221 -0.1163 3.8715 3.8951 4.3077 4.3270 10.3923 10.4032 11.3355 11.3806 11.9789 12.0279 15.7621 15.8432 k = 0.5000 0.2296 0.2876 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.8950 -6.8950 -0.1417 -0.1366 3.9588 3.9801 4.3478 4.3644 10.3233 10.3334 11.3617 11.4030 11.8834 11.9272 15.7562 15.8302 k = 0.5000 0.2362 0.2784 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.9043 -6.9043 -0.1593 -0.1549 4.0391 4.0578 4.3862 4.3999 10.2551 10.2642 11.3878 11.4251 11.8006 11.8391 15.7453 15.8118 k = 0.5000 0.2427 0.2691 ( 2308 PWs) bands (ev): -94.2469 -94.2469 -6.9125 -6.9125 -0.1749 -0.1710 4.1110 4.1269 4.4229 4.4337 10.1894 10.1974 11.4131 11.4463 11.7300 11.7633 15.7311 15.7897 k = 0.5000 0.2493 0.2598 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.9197 -6.9197 -0.1883 -0.1851 4.1735 4.1864 4.4580 4.4658 10.1276 10.1346 11.4370 11.4658 11.6712 11.6992 15.7152 15.7657 k = 0.5000 0.2559 0.2505 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.9258 -6.9258 -0.1997 -0.1970 4.2256 4.2357 4.4911 4.4961 10.0716 10.0775 11.4585 11.4828 11.6237 11.6465 15.6992 15.7415 k = 0.5000 0.2624 0.2412 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9308 -6.9308 -0.2090 -0.2068 4.2670 4.2745 4.5211 4.5239 10.0231 10.0279 11.4770 11.4963 11.5872 11.6045 15.6846 15.7185 k = 0.5000 0.2690 0.2320 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.9347 -6.9347 -0.2161 -0.2145 4.2982 4.3034 4.5466 4.5479 9.9838 9.9874 11.4914 11.5049 11.5619 11.5733 15.6728 15.6982 k = 0.5000 0.2756 0.2227 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.9376 -6.9376 -0.2212 -0.2201 4.3198 4.3232 4.5662 4.5666 9.9548 9.9573 11.5001 11.5072 11.5483 11.5533 15.6647 15.6816 k = 0.5000 0.2821 0.2134 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.9392 -6.9392 -0.2241 -0.2236 4.3327 4.3343 4.5784 4.5785 9.9372 9.9385 11.5027 11.5052 11.5437 11.5445 15.6612 15.6697 k = 0.5000 0.2887 0.2041 ( 2332 PWs) bands (ev): -94.2469 -94.2469 -6.9398 -6.9398 -0.2249 -0.2249 4.3375 4.3375 4.5826 4.5826 9.9317 9.9317 11.5032 11.5032 11.5428 11.5428 15.6628 15.6628 k = 0.5000 0.2887 0.2041 ( 2332 PWs) bands (ev): -94.2469 -94.2469 -6.9398 -6.9398 -0.2249 -0.2249 4.3375 4.3375 4.5826 4.5826 9.9317 9.9317 11.5032 11.5032 11.5428 11.5428 15.6628 15.6628 k = 0.4967 0.2868 0.2149 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9392 -6.9392 -0.2241 -0.2236 4.3327 4.3343 4.5784 4.5784 9.9373 9.9385 11.5027 11.5051 11.5440 11.5442 15.6612 15.6697 k = 0.4934 0.2849 0.2256 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9375 -6.9375 -0.2212 -0.2201 4.3197 4.3231 4.5662 4.5664 9.9549 9.9574 11.5010 11.5062 11.5505 11.5514 15.6647 15.6817 k = 0.4901 0.2830 0.2364 ( 2305 PWs) bands (ev): -94.2469 -94.2469 -6.9347 -6.9347 -0.2161 -0.2145 4.2980 4.3032 4.5469 4.5473 9.9840 9.9877 11.4943 11.5021 11.5671 11.5684 15.6728 15.6983 k = 0.4868 0.2811 0.2471 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.9308 -6.9308 -0.2089 -0.2067 4.2667 4.2739 4.5219 4.5227 10.0235 10.0282 11.4830 11.4928 11.5943 11.5957 15.6848 15.7187 k = 0.4836 0.2792 0.2578 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.9257 -6.9257 -0.1996 -0.1969 4.2251 4.2343 4.4929 4.4942 10.0717 10.0774 11.4695 11.4808 11.6310 11.6323 15.6993 15.7417 k = 0.4803 0.2773 0.2686 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9195 -6.9195 -0.1881 -0.1849 4.1726 4.1838 4.4614 4.4633 10.1267 10.1331 11.4560 11.4686 11.6764 11.6775 15.7152 15.7658 k = 0.4770 0.2754 0.2793 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9123 -6.9123 -0.1746 -0.1707 4.1094 4.1225 4.4285 4.4309 10.1856 10.1926 11.4452 11.4589 11.7299 11.7309 15.7305 15.7894 k = 0.4737 0.2735 0.2901 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.9041 -6.9041 -0.1590 -0.1545 4.0362 4.0509 4.3948 4.3975 10.2451 10.2522 11.4406 11.4547 11.7912 11.7921 15.7435 15.8104 k = 0.4704 0.2716 0.3008 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.8948 -6.8948 -0.1413 -0.1361 3.9539 3.9701 4.3604 4.3632 10.3012 10.3080 11.4459 11.4599 11.8601 11.8610 15.7521 15.8266 k = 0.4671 0.2697 0.3116 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8846 -6.8846 -0.1215 -0.1157 3.8639 3.8814 4.3252 4.3281 10.3495 10.3553 11.4654 11.4786 11.9362 11.9370 15.7540 15.8357 k = 0.4638 0.2678 0.3223 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8734 -6.8734 -0.0997 -0.0932 3.7672 3.7860 4.2890 4.2919 10.3859 10.3900 11.5030 11.5146 12.0192 12.0200 15.7471 15.8352 k = 0.4605 0.2659 0.3330 ( 2307 PWs) bands (ev): -94.2469 -94.2469 -6.8613 -6.8613 -0.0759 -0.0686 3.6650 3.6851 4.2519 4.2548 10.4074 10.4094 11.5613 11.5707 12.1090 12.1097 15.7290 15.8225 k = 0.4572 0.2640 0.3438 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.8483 -6.8483 -0.0501 -0.0420 3.5584 3.5797 4.2139 4.2167 10.4128 10.4131 11.6406 11.6474 12.2050 12.2058 15.6980 15.7956 k = 0.4539 0.2621 0.3545 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.8346 -6.8346 -0.0223 -0.0133 3.4482 3.4707 4.1749 4.1776 10.4013 10.4040 11.7395 11.7437 12.3072 12.3079 15.6524 15.7525 k = 0.4507 0.2602 0.3653 ( 2302 PWs) bands (ev): -94.2469 -94.2469 -6.8201 -6.8201 0.0074 0.0174 3.3352 3.3590 4.1351 4.1378 10.3774 10.3822 11.8555 11.8572 12.4150 12.4157 15.5915 15.6922 k = 0.4474 0.2583 0.3760 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.8050 -6.8050 0.0389 0.0500 3.2203 3.2454 4.0946 4.0972 10.3437 10.3503 11.9850 11.9857 12.5282 12.5288 15.5150 15.6147 k = 0.4441 0.2564 0.3868 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.7892 -6.7892 0.0724 0.0846 3.1040 3.1305 4.0536 4.0561 10.3026 10.3107 12.1247 12.1275 12.6464 12.6471 15.4238 15.5208 k = 0.4408 0.2545 0.3975 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.7729 -6.7729 0.1076 0.1211 2.9870 3.0150 4.0121 4.0146 10.2561 10.2654 12.2739 12.2788 12.7694 12.7700 15.3190 15.4122 k = 0.4375 0.2526 0.4082 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.7561 -6.7561 0.1446 0.1595 2.8699 2.8994 3.9704 3.9728 10.2058 10.2161 12.4308 12.4377 12.8967 12.8972 15.2025 15.2910 k = 0.4342 0.2507 0.4190 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.7390 -6.7390 0.1833 0.1997 2.7530 2.7843 3.9286 3.9310 10.1529 10.1639 12.5939 12.6028 13.0279 13.0284 15.0765 15.1598 k = 0.4309 0.2488 0.4297 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.7215 -6.7215 0.2235 0.2418 2.6370 2.6701 3.8869 3.8892 10.0982 10.1099 12.7618 12.7729 13.1627 13.1632 14.9431 15.0209 k = 0.4276 0.2469 0.4405 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.7039 -6.7039 0.2653 0.2855 2.5222 2.5575 3.8454 3.8476 10.0426 10.0548 12.9330 12.9467 13.3008 13.3011 14.8044 14.8766 k = 0.4243 0.2450 0.4512 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.6861 -6.6861 0.3084 0.3309 2.4091 2.4468 3.8042 3.8064 9.9867 9.9992 13.1062 13.1231 13.4416 13.4417 14.6628 14.7290 k = 0.4211 0.2431 0.4620 ( 2300 PWs) bands (ev): -94.2469 -94.2469 -6.6684 -6.6683 0.3528 0.3778 2.2982 2.3385 3.7635 3.7656 9.9308 9.9436 13.2791 13.3002 13.5846 13.5847 14.5211 14.5806 k = 0.4178 0.2412 0.4727 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.6507 -6.6507 0.3982 0.4262 2.1897 2.2332 3.7234 3.7255 9.8754 9.8885 13.4473 13.4751 13.7293 13.7298 14.3841 14.4350 k = 0.4145 0.2393 0.4835 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.6333 -6.6333 0.4444 0.4759 2.0842 2.1313 3.6841 3.6862 9.8208 9.8340 13.6006 13.6403 13.8748 13.8760 14.2625 14.3003 k = 0.4112 0.2374 0.4942 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.6162 -6.6162 0.4911 0.5267 1.9821 2.0334 3.6456 3.6477 9.7672 9.7805 13.7078 13.7698 14.0180 14.0209 14.1897 14.2053 k = 0.4079 0.2355 0.5049 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.5996 -6.5996 0.5379 0.5784 1.8840 1.9401 3.6081 3.6102 9.7148 9.7282 13.7107 13.7901 14.1469 14.1536 14.2340 14.2348 k = 0.4046 0.2336 0.5157 ( 2290 PWs) bands (ev): -94.2469 -94.2469 -6.5835 -6.5835 0.5844 0.6306 1.7903 1.8523 3.5717 3.5738 9.6638 9.6773 13.6207 13.6967 14.2784 14.2825 14.3745 14.3754 k = 0.4013 0.2317 0.5264 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5682 -6.5682 0.6297 0.6828 1.7019 1.7708 3.5365 3.5385 9.6144 9.6278 13.4947 13.5647 14.4195 14.4200 14.5407 14.5438 k = 0.3980 0.2298 0.5372 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5538 -6.5538 0.6730 0.7342 1.6196 1.6968 3.5025 3.5046 9.5666 9.5800 13.3570 13.4223 14.5576 14.5590 14.7153 14.7215 k = 0.3947 0.2279 0.5479 ( 2295 PWs) bands (ev): -94.2469 -94.2469 -6.5403 -6.5403 0.7129 0.7838 1.5449 1.6318 3.4699 3.4720 9.5206 9.5340 13.2154 13.2772 14.6910 14.6933 14.8922 14.9020 k = 0.3914 0.2260 0.5587 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.5279 -6.5279 0.7479 0.8295 1.4799 1.5776 3.4387 3.4408 9.4764 9.4897 13.0731 13.1320 14.8184 14.8214 15.0673 15.0811 k = 0.3882 0.2241 0.5694 ( 2299 PWs) bands (ev): -94.2469 -94.2469 -6.5168 -6.5168 0.7759 0.8685 1.4275 1.5363 3.4090 3.4111 9.4341 9.4474 12.9316 12.9881 14.9387 14.9422 15.2359 15.2544 k = 0.3849 0.2222 0.5801 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.5071 -6.5071 0.7951 0.8968 1.3919 1.5099 3.3808 3.3830 9.3938 9.4070 12.7917 12.8461 15.0507 15.0547 15.3927 15.4166 k = 0.3816 0.2203 0.5909 ( 2306 PWs) bands (ev): -94.2469 -94.2469 -6.4989 -6.4989 0.8042 0.9104 1.3773 1.4999 3.3543 3.3565 9.3555 9.3686 12.6541 12.7067 15.1535 15.1581 15.5305 15.5604 k = 0.3783 0.2184 0.6016 ( 2304 PWs) bands (ev): -94.2469 -94.2469 -6.4923 -6.4923 0.8033 0.9076 1.3855 1.5063 3.3295 3.3317 9.3192 9.3323 12.5190 12.5701 15.2460 15.2513 15.6412 15.6769 k = 0.3750 0.2165 0.6124 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.6250-0.0722 0.4082 ( 2303 PWs) bands (ev): -94.2469 -94.2469 -6.4875 -6.4875 0.7939 0.8914 1.4136 1.5276 3.3064 3.3087 9.2850 9.2979 12.3869 12.4365 15.3277 15.3340 15.7192 15.7592 k = 0.6193-0.0820 0.4082 ( 2311 PWs) bands (ev): -94.2469 -94.2469 -6.4813 -6.4813 0.7704 0.8543 1.4796 1.5801 3.2689 3.2712 9.2278 9.2406 12.1640 12.2114 15.4589 15.4670 15.8250 15.8695 k = 0.6136-0.0919 0.4082 ( 2313 PWs) bands (ev): -94.2469 -94.2469 -6.4762 -6.4762 0.7447 0.8173 1.5508 1.6400 3.2328 3.2352 9.1708 9.1833 11.9467 11.9921 15.5893 15.5997 15.9308 15.9787 k = 0.6080-0.1017 0.4082 ( 2297 PWs) bands (ev): -94.2469 -94.2469 -6.4721 -6.4720 0.7180 0.7809 1.6261 1.7059 3.1983 3.2008 9.1138 9.1260 11.7358 11.7794 15.7187 15.7315 16.0366 16.0868 k = 0.6023-0.1115 0.4082 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.4688 -6.4688 0.6908 0.7458 1.7048 1.7766 3.1654 3.1681 9.0566 9.0685 11.5322 11.5739 15.8466 15.8621 16.1421 16.1935 k = 0.5966-0.1214 0.4082 ( 2301 PWs) bands (ev): -94.2469 -94.2469 -6.4664 -6.4664 0.6638 0.7120 1.7861 1.8511 3.1342 3.1370 8.9990 9.0105 11.3366 11.3765 15.9724 15.9910 16.2472 16.2987 k = 0.5909-0.1312 0.4082 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.4647 -6.4646 0.6374 0.6798 1.8693 1.9285 3.1047 3.1076 8.9408 8.9517 11.1498 11.1878 16.0957 16.1178 16.3517 16.4022 k = 0.5852-0.1411 0.4082 ( 2298 PWs) bands (ev): -94.2469 -94.2469 -6.4635 -6.4635 0.6118 0.6493 1.9537 2.0080 3.0770 3.0800 8.8816 8.8919 10.9727 11.0089 16.2159 16.2420 16.4555 16.5038 k = 0.5795-0.1509 0.4082 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4629 -6.4629 0.5874 0.6205 2.0387 2.0885 3.0511 3.0544 8.8214 8.8310 10.8062 10.8403 16.3325 16.3629 16.5581 16.6032 k = 0.5739-0.1607 0.4082 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4628 -6.4628 0.5642 0.5935 2.1235 2.1693 3.0272 3.0306 8.7600 8.7687 10.6509 10.6829 16.4449 16.4799 16.6593 16.7002 k = 0.5682-0.1706 0.4082 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4630 -6.4630 0.5425 0.5683 2.2073 2.2495 3.0053 3.0089 8.6975 8.7053 10.5077 10.5374 16.5526 16.5922 16.7585 16.7943 k = 0.5625-0.1804 0.4082 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4635 -6.4634 0.5223 0.5451 2.2891 2.3280 2.9856 2.9894 8.6340 8.6408 10.3770 10.4043 16.6551 16.6991 16.8550 16.8851 k = 0.5568-0.1903 0.4082 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4641 -6.4641 0.5037 0.5237 2.3680 2.4038 2.9681 2.9722 8.5700 8.5757 10.2593 10.2841 16.7519 16.7998 16.9481 16.9723 k = 0.5511-0.2001 0.4082 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4650 -6.4650 0.4868 0.5043 2.4430 2.4757 2.9533 2.9575 8.5062 8.5108 10.1547 10.1769 16.8427 16.8932 17.0367 17.0553 k = 0.5455-0.2099 0.4082 ( 2288 PWs) bands (ev): -94.2469 -94.2469 -6.4659 -6.4659 0.4716 0.4868 2.5127 2.5423 2.9414 2.9457 8.4435 8.4471 10.0631 10.0827 16.9269 16.9787 17.1199 17.1333 k = 0.5398-0.2198 0.4082 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4668 -6.4668 0.4582 0.4712 2.5757 2.6022 2.9329 2.9371 8.3832 8.3858 9.9843 10.0012 17.0041 17.0553 17.1966 17.2056 k = 0.5341-0.2296 0.4082 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4677 -6.4677 0.4467 0.4576 2.6307 2.6538 2.9283 2.9323 8.3266 8.3284 9.9177 9.9320 17.0738 17.1224 17.2657 17.2713 k = 0.5284-0.2395 0.4082 ( 2294 PWs) bands (ev): -94.2469 -94.2469 -6.4686 -6.4686 0.4370 0.4459 2.6761 2.6955 2.9283 2.9316 8.2753 8.2764 9.8629 9.8747 17.1353 17.1794 17.3262 17.3293 k = 0.5227-0.2493 0.4082 ( 2292 PWs) bands (ev): -94.2469 -94.2469 -6.4693 -6.4693 0.4292 0.4362 2.7111 2.7263 2.9328 2.9351 8.2308 8.2314 9.8192 9.8285 17.1879 17.2256 17.3771 17.3786 k = 0.5170-0.2592 0.4082 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4699 -6.4699 0.4233 0.4285 2.7358 2.7468 2.9405 2.9417 8.1945 8.1948 9.7862 9.7930 17.2310 17.2608 17.4176 17.4182 k = 0.5114-0.2690 0.4082 ( 2284 PWs) bands (ev): -94.2469 -94.2469 -6.4704 -6.4703 0.4193 0.4228 2.7517 2.7586 2.9489 2.9493 8.1676 8.1677 9.7632 9.7677 17.2640 17.2846 17.4471 17.4471 k = 0.5057-0.2788 0.4082 ( 2280 PWs) bands (ev): -94.2469 -94.2469 -6.4706 -6.4706 0.4172 0.4190 2.7608 2.7641 2.9551 2.9552 8.1511 8.1511 9.7500 9.7523 17.2862 17.2967 17.4649 17.4649 k = 0.5000-0.2887 0.4082 ( 2272 PWs) bands (ev): -94.2468 -94.2468 -6.4707 -6.4707 0.4171 0.4171 2.7647 2.7647 2.9574 2.9574 8.1455 8.1455 9.7464 9.7464 17.2972 17.2972 17.4708 17.4708 Writing output data file BeSe.save init_run : 1.65s CPU 11.15s WALL ( 1 calls) electrons : 94.00s CPU 98.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.44s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 93.97s CPU 98.01s WALL ( 1 calls) v_of_rho : 0.17s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.15s CPU 0.57s WALL ( 1 calls) newd : 0.13s CPU 0.45s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 409 calls) cegterg : 70.60s CPU 71.40s WALL ( 432 calls) Called by sum_band: Called by *egterg: h_psi : 47.33s CPU 50.65s WALL ( 7602 calls) s_psi : 0.48s CPU 1.03s WALL ( 7602 calls) g_psi : 0.08s CPU 0.13s WALL ( 6761 calls) cdiaghg : 14.25s CPU 13.88s WALL ( 7170 calls) cegterg:over : 5.56s CPU 4.45s WALL ( 6761 calls) cegterg:upda : 0.41s CPU 0.99s WALL ( 6761 calls) cegterg:last : 0.28s CPU 0.81s WALL ( 1718 calls) Called by h_psi: h_psi:vloc : 42.86s CPU 46.50s WALL ( 7602 calls) h_psi:vnl : 4.44s CPU 3.88s WALL ( 7602 calls) add_vuspsi : 0.30s CPU 0.80s WALL ( 7602 calls) General routines calbec : 4.13s CPU 3.00s WALL ( 7602 calls) fft : 0.19s CPU 1.02s WALL ( 19 calls) ffts : 0.00s CPU 0.02s WALL ( 4 calls) fftw : 39.65s CPU 42.69s WALL ( 380648 calls) interpolate : 0.03s CPU 0.06s WALL ( 4 calls) davcio : 0.02s CPU 2.11s WALL ( 818 calls) Parallel routines fft_scatter : 26.65s CPU 28.65s WALL ( 380671 calls) PWSCF : 2m 2.24s CPU 3m 6.88s WALL This run was terminated on: 8:48:59 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=