Program PWSCF v.5.1.1 starts on 27Aug2015 at 11:10:40 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: ./BSb.save/ file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 12 3 506 189 32 Max 24 13 4 508 203 37 Sum 1111 583 187 24309 9377 1639 bravais-lattice index = 14 lattice parameter (alat) = 7.0380 a.u. unit-cell volume = 246.5054 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.037966 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Sb 5.00 121.76000 Sb( 1.00) B 3.00 10.81100 B( 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= 399 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0083333 -0.0048113 0.0068041), wk = 0.0025063 k( 3) = ( 0.0166667 -0.0096225 0.0136083), wk = 0.0025063 k( 4) = ( 0.0250000 -0.0144338 0.0204124), wk = 0.0025063 k( 5) = ( 0.0333333 -0.0192450 0.0272165), wk = 0.0025063 k( 6) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0025063 k( 7) = ( 0.0500000 -0.0288675 0.0408248), wk = 0.0025063 k( 8) = ( 0.0583333 -0.0336788 0.0476290), wk = 0.0025063 k( 9) = ( 0.0666667 -0.0384900 0.0544331), wk = 0.0025063 k( 10) = ( 0.0750000 -0.0433013 0.0612372), wk = 0.0025063 k( 11) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0025063 k( 12) = ( 0.0916667 -0.0529238 0.0748455), wk = 0.0025063 k( 13) = ( 0.1000000 -0.0577350 0.0816497), wk = 0.0025063 k( 14) = ( 0.1083333 -0.0625463 0.0884538), wk = 0.0025063 k( 15) = ( 0.1166667 -0.0673575 0.0952579), wk = 0.0025063 k( 16) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0025063 k( 17) = ( 0.1333333 -0.0769800 0.1088662), wk = 0.0025063 k( 18) = ( 0.1416667 -0.0817913 0.1156704), wk = 0.0025063 k( 19) = ( 0.1500000 -0.0866025 0.1224745), wk = 0.0025063 k( 20) = ( 0.1583333 -0.0914138 0.1292786), wk = 0.0025063 k( 21) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0025063 k( 22) = ( 0.1750000 -0.1010363 0.1428869), wk = 0.0025063 k( 23) = ( 0.1833333 -0.1058475 0.1496910), wk = 0.0025063 k( 24) = ( 0.1916667 -0.1106588 0.1564952), wk = 0.0025063 k( 25) = ( 0.2000000 -0.1154701 0.1632993), wk = 0.0025063 k( 26) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0025063 k( 27) = ( 0.2166667 -0.1250926 0.1769076), wk = 0.0025063 k( 28) = ( 0.2250000 -0.1299038 0.1837117), wk = 0.0025063 k( 29) = ( 0.2333333 -0.1347151 0.1905159), wk = 0.0025063 k( 30) = ( 0.2416667 -0.1395263 0.1973200), wk = 0.0025063 k( 31) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0025063 k( 32) = ( 0.2583333 -0.1491488 0.2109283), wk = 0.0025063 k( 33) = ( 0.2666667 -0.1539601 0.2177324), wk = 0.0025063 k( 34) = ( 0.2750000 -0.1587713 0.2245366), wk = 0.0025063 k( 35) = ( 0.2833333 -0.1635826 0.2313407), wk = 0.0025063 k( 36) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0025063 k( 37) = ( 0.3000000 -0.1732051 0.2449490), wk = 0.0025063 k( 38) = ( 0.3083333 -0.1780163 0.2517531), wk = 0.0025063 k( 39) = ( 0.3166667 -0.1828276 0.2585573), wk = 0.0025063 k( 40) = ( 0.3250000 -0.1876388 0.2653614), wk = 0.0025063 k( 41) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0025063 k( 42) = ( 0.3416667 -0.1972613 0.2789697), wk = 0.0025063 k( 43) = ( 0.3500000 -0.2020726 0.2857738), wk = 0.0025063 k( 44) = ( 0.3583333 -0.2068838 0.2925779), wk = 0.0025063 k( 45) = ( 0.3666667 -0.2116951 0.2993821), wk = 0.0025063 k( 46) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0025063 k( 47) = ( 0.3833333 -0.2213176 0.3129904), wk = 0.0025063 k( 48) = ( 0.3916667 -0.2261289 0.3197945), wk = 0.0025063 k( 49) = ( 0.4000000 -0.2309401 0.3265986), wk = 0.0025063 k( 50) = ( 0.4083333 -0.2357514 0.3334028), wk = 0.0025063 k( 51) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0025063 k( 52) = ( 0.4250000 -0.2453739 0.3470110), wk = 0.0025063 k( 53) = ( 0.4333333 -0.2501851 0.3538152), wk = 0.0025063 k( 54) = ( 0.4416667 -0.2549964 0.3606193), wk = 0.0025063 k( 55) = ( 0.4500000 -0.2598076 0.3674235), wk = 0.0025063 k( 56) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0025063 k( 57) = ( 0.4666667 -0.2694301 0.3810317), wk = 0.0025063 k( 58) = ( 0.4750000 -0.2742414 0.3878359), wk = 0.0025063 k( 59) = ( 0.4833333 -0.2790526 0.3946400), wk = 0.0025063 k( 60) = ( 0.4916667 -0.2838639 0.4014442), wk = 0.0025063 k( 61) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 k( 62) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 k( 63) = ( 0.5000000 -0.2790526 0.4150524), wk = 0.0025063 k( 64) = ( 0.5000000 -0.2694301 0.4218566), wk = 0.0025063 k( 65) = ( 0.5000000 -0.2598076 0.4286607), wk = 0.0025063 k( 66) = ( 0.5000000 -0.2501851 0.4354648), wk = 0.0025063 k( 67) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0025063 k( 68) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0025063 k( 69) = ( 0.5000000 -0.2213176 0.4558773), wk = 0.0025063 k( 70) = ( 0.5000000 -0.2116951 0.4626814), wk = 0.0025063 k( 71) = ( 0.5000000 -0.2020726 0.4694855), wk = 0.0025063 k( 72) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0025063 k( 73) = ( 0.5000000 -0.1828276 0.4830938), wk = 0.0025063 k( 74) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0025063 k( 75) = ( 0.5000000 -0.1635826 0.4967021), wk = 0.0025063 k( 76) = ( 0.5000000 -0.1539601 0.5035062), wk = 0.0025063 k( 77) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0025063 k( 78) = ( 0.5000000 -0.1347151 0.5171145), wk = 0.0025063 k( 79) = ( 0.5000000 -0.1250926 0.5239186), wk = 0.0025063 k( 80) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0025063 k( 81) = ( 0.5000000 -0.1058476 0.5375269), wk = 0.0025063 k( 82) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0025063 k( 83) = ( 0.5000000 -0.0866025 0.5511352), wk = 0.0025063 k( 84) = ( 0.5000000 -0.0769800 0.5579393), wk = 0.0025063 k( 85) = ( 0.5000000 -0.0673575 0.5647435), wk = 0.0025063 k( 86) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0025063 k( 87) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0025063 k( 88) = ( 0.5000000 -0.0384900 0.5851559), wk = 0.0025063 k( 89) = ( 0.5000000 -0.0288675 0.5919600), wk = 0.0025063 k( 90) = ( 0.5000000 -0.0192450 0.5987642), wk = 0.0025063 k( 91) = ( 0.5000000 -0.0096225 0.6055683), wk = 0.0025063 k( 92) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 93) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 94) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0025063 k( 95) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0025063 k( 96) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0025063 k( 97) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0025063 k( 98) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0025063 k( 99) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0025063 k( 100) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0025063 k( 101) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0025063 k( 102) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0025063 k( 103) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0025063 k( 104) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0025063 k( 105) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0025063 k( 106) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0025063 k( 107) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0025063 k( 108) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0025063 k( 109) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0025063 k( 110) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0025063 k( 111) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0025063 k( 112) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0025063 k( 113) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0025063 k( 114) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0025063 k( 115) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 116) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 117) = ( 0.3691406 0.2131234 0.6028041), wk = 0.0025063 k( 118) = ( 0.3632812 0.2097405 0.5932358), wk = 0.0025063 k( 119) = ( 0.3574219 0.2063576 0.5836675), wk = 0.0025063 k( 120) = ( 0.3515625 0.2029747 0.5740992), wk = 0.0025063 k( 121) = ( 0.3457031 0.1995918 0.5645308), wk = 0.0025063 k( 122) = ( 0.3398438 0.1962089 0.5549625), wk = 0.0025063 k( 123) = ( 0.3339844 0.1928260 0.5453942), wk = 0.0025063 k( 124) = ( 0.3281250 0.1894431 0.5358259), wk = 0.0025063 k( 125) = ( 0.3222656 0.1860601 0.5262576), wk = 0.0025063 k( 126) = ( 0.3164062 0.1826772 0.5166892), wk = 0.0025063 k( 127) = ( 0.3105469 0.1792943 0.5071209), wk = 0.0025063 k( 128) = ( 0.3046875 0.1759114 0.4975526), wk = 0.0025063 k( 129) = ( 0.2988281 0.1725285 0.4879843), wk = 0.0025063 k( 130) = ( 0.2929688 0.1691456 0.4784160), wk = 0.0025063 k( 131) = ( 0.2871094 0.1657627 0.4688476), wk = 0.0025063 k( 132) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0025063 k( 133) = ( 0.2753906 0.1589968 0.4497110), wk = 0.0025063 k( 134) = ( 0.2695312 0.1556139 0.4401427), wk = 0.0025063 k( 135) = ( 0.2636719 0.1522310 0.4305744), wk = 0.0025063 k( 136) = ( 0.2578125 0.1488481 0.4210060), wk = 0.0025063 k( 137) = ( 0.2519531 0.1454652 0.4114377), wk = 0.0025063 k( 138) = ( 0.2460938 0.1420823 0.4018694), wk = 0.0025063 k( 139) = ( 0.2402344 0.1386994 0.3923011), wk = 0.0025063 k( 140) = ( 0.2343750 0.1353165 0.3827328), wk = 0.0025063 k( 141) = ( 0.2285156 0.1319335 0.3731645), wk = 0.0025063 k( 142) = ( 0.2226562 0.1285506 0.3635961), wk = 0.0025063 k( 143) = ( 0.2167969 0.1251677 0.3540278), wk = 0.0025063 k( 144) = ( 0.2109375 0.1217848 0.3444595), wk = 0.0025063 k( 145) = ( 0.2050781 0.1184019 0.3348912), wk = 0.0025063 k( 146) = ( 0.1992188 0.1150190 0.3253229), wk = 0.0025063 k( 147) = ( 0.1933594 0.1116361 0.3157545), wk = 0.0025063 k( 148) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0025063 k( 149) = ( 0.1816406 0.1048703 0.2966179), wk = 0.0025063 k( 150) = ( 0.1757812 0.1014874 0.2870496), wk = 0.0025063 k( 151) = ( 0.1699219 0.0981044 0.2774813), wk = 0.0025063 k( 152) = ( 0.1640625 0.0947215 0.2679129), wk = 0.0025063 k( 153) = ( 0.1582031 0.0913386 0.2583446), wk = 0.0025063 k( 154) = ( 0.1523438 0.0879557 0.2487763), wk = 0.0025063 k( 155) = ( 0.1464844 0.0845728 0.2392080), wk = 0.0025063 k( 156) = ( 0.1406250 0.0811899 0.2296397), wk = 0.0025063 k( 157) = ( 0.1347656 0.0778070 0.2200713), wk = 0.0025063 k( 158) = ( 0.1289062 0.0744241 0.2105030), wk = 0.0025063 k( 159) = ( 0.1230469 0.0710411 0.2009347), wk = 0.0025063 k( 160) = ( 0.1171875 0.0676582 0.1913664), wk = 0.0025063 k( 161) = ( 0.1113281 0.0642753 0.1817981), wk = 0.0025063 k( 162) = ( 0.1054688 0.0608924 0.1722297), wk = 0.0025063 k( 163) = ( 0.0996094 0.0575095 0.1626614), wk = 0.0025063 k( 164) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0025063 k( 165) = ( 0.0878906 0.0507437 0.1435248), wk = 0.0025063 k( 166) = ( 0.0820312 0.0473608 0.1339565), wk = 0.0025063 k( 167) = ( 0.0761719 0.0439779 0.1243881), wk = 0.0025063 k( 168) = ( 0.0703125 0.0405949 0.1148198), wk = 0.0025063 k( 169) = ( 0.0644531 0.0372120 0.1052515), wk = 0.0025063 k( 170) = ( 0.0585938 0.0338291 0.0956832), wk = 0.0025063 k( 171) = ( 0.0527344 0.0304462 0.0861149), wk = 0.0025063 k( 172) = ( 0.0468750 0.0270633 0.0765466), wk = 0.0025063 k( 173) = ( 0.0410156 0.0236804 0.0669782), wk = 0.0025063 k( 174) = ( 0.0351562 0.0202975 0.0574099), wk = 0.0025063 k( 175) = ( 0.0292969 0.0169146 0.0478416), wk = 0.0025063 k( 176) = ( 0.0234375 0.0135316 0.0382733), wk = 0.0025063 k( 177) = ( 0.0175781 0.0101487 0.0287050), wk = 0.0025063 k( 178) = ( 0.0117188 0.0067658 0.0191366), wk = 0.0025063 k( 179) = ( 0.0058594 0.0033829 0.0095683), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 182) = ( 0.0096154 0.0055514 0.0039255), wk = 0.0025063 k( 183) = ( 0.0192308 0.0111029 0.0078509), wk = 0.0025063 k( 184) = ( 0.0288462 0.0166543 0.0117764), wk = 0.0025063 k( 185) = ( 0.0384615 0.0222058 0.0157019), wk = 0.0025063 k( 186) = ( 0.0480769 0.0277572 0.0196273), wk = 0.0025063 k( 187) = ( 0.0576923 0.0333087 0.0235528), wk = 0.0025063 k( 188) = ( 0.0673077 0.0388601 0.0274782), wk = 0.0025063 k( 189) = ( 0.0769231 0.0444116 0.0314037), wk = 0.0025063 k( 190) = ( 0.0865385 0.0499630 0.0353292), wk = 0.0025063 k( 191) = ( 0.0961538 0.0555145 0.0392546), wk = 0.0025063 k( 192) = ( 0.1057692 0.0610659 0.0431801), wk = 0.0025063 k( 193) = ( 0.1153846 0.0666173 0.0471056), wk = 0.0025063 k( 194) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0025063 k( 195) = ( 0.1346154 0.0777202 0.0549565), wk = 0.0025063 k( 196) = ( 0.1442308 0.0832717 0.0588820), wk = 0.0025063 k( 197) = ( 0.1538461 0.0888231 0.0628074), wk = 0.0025063 k( 198) = ( 0.1634615 0.0943746 0.0667329), wk = 0.0025063 k( 199) = ( 0.1730769 0.0999260 0.0706584), wk = 0.0025063 k( 200) = ( 0.1826923 0.1054775 0.0745838), wk = 0.0025063 k( 201) = ( 0.1923077 0.1110289 0.0785093), wk = 0.0025063 k( 202) = ( 0.2019231 0.1165803 0.0824348), wk = 0.0025063 k( 203) = ( 0.2115385 0.1221318 0.0863602), wk = 0.0025063 k( 204) = ( 0.2211539 0.1276832 0.0902857), wk = 0.0025063 k( 205) = ( 0.2307692 0.1332347 0.0942111), wk = 0.0025063 k( 206) = ( 0.2403846 0.1387861 0.0981366), wk = 0.0025063 k( 207) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0025063 k( 208) = ( 0.2596154 0.1498890 0.1059875), wk = 0.0025063 k( 209) = ( 0.2692308 0.1554405 0.1099130), wk = 0.0025063 k( 210) = ( 0.2788462 0.1609919 0.1138385), wk = 0.0025063 k( 211) = ( 0.2884615 0.1665433 0.1177639), wk = 0.0025063 k( 212) = ( 0.2980769 0.1720948 0.1216894), wk = 0.0025063 k( 213) = ( 0.3076923 0.1776462 0.1256149), wk = 0.0025063 k( 214) = ( 0.3173077 0.1831977 0.1295403), wk = 0.0025063 k( 215) = ( 0.3269231 0.1887491 0.1334658), wk = 0.0025063 k( 216) = ( 0.3365385 0.1943006 0.1373913), wk = 0.0025063 k( 217) = ( 0.3461538 0.1998520 0.1413167), wk = 0.0025063 k( 218) = ( 0.3557692 0.2054035 0.1452422), wk = 0.0025063 k( 219) = ( 0.3653846 0.2109549 0.1491676), wk = 0.0025063 k( 220) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0025063 k( 221) = ( 0.3846154 0.2220578 0.1570186), wk = 0.0025063 k( 222) = ( 0.3942308 0.2276092 0.1609440), wk = 0.0025063 k( 223) = ( 0.4038462 0.2331607 0.1648695), wk = 0.0025063 k( 224) = ( 0.4134615 0.2387121 0.1687950), wk = 0.0025063 k( 225) = ( 0.4230769 0.2442636 0.1727204), wk = 0.0025063 k( 226) = ( 0.4326923 0.2498150 0.1766459), wk = 0.0025063 k( 227) = ( 0.4423077 0.2553665 0.1805714), wk = 0.0025063 k( 228) = ( 0.4519231 0.2609179 0.1844968), wk = 0.0025063 k( 229) = ( 0.4615385 0.2664694 0.1884223), wk = 0.0025063 k( 230) = ( 0.4711538 0.2720208 0.1923478), wk = 0.0025063 k( 231) = ( 0.4807692 0.2775722 0.1962732), wk = 0.0025063 k( 232) = ( 0.4903846 0.2831237 0.2001987), wk = 0.0025063 k( 233) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 234) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 235) = ( 0.5033784 0.2789226 0.2096410), wk = 0.0025063 k( 236) = ( 0.5067568 0.2691701 0.2151579), wk = 0.0025063 k( 237) = ( 0.5101351 0.2594175 0.2206748), wk = 0.0025063 k( 238) = ( 0.5135135 0.2496650 0.2261916), wk = 0.0025063 k( 239) = ( 0.5168919 0.2399124 0.2317085), wk = 0.0025063 k( 240) = ( 0.5202703 0.2301599 0.2372254), wk = 0.0025063 k( 241) = ( 0.5236487 0.2204074 0.2427422), wk = 0.0025063 k( 242) = ( 0.5270270 0.2106548 0.2482591), wk = 0.0025063 k( 243) = ( 0.5304054 0.2009023 0.2537760), wk = 0.0025063 k( 244) = ( 0.5337838 0.1911498 0.2592928), wk = 0.0025063 k( 245) = ( 0.5371622 0.1813972 0.2648097), wk = 0.0025063 k( 246) = ( 0.5405405 0.1716447 0.2703266), wk = 0.0025063 k( 247) = ( 0.5439189 0.1618921 0.2758434), wk = 0.0025063 k( 248) = ( 0.5472973 0.1521396 0.2813603), wk = 0.0025063 k( 249) = ( 0.5506757 0.1423871 0.2868772), wk = 0.0025063 k( 250) = ( 0.5540540 0.1326345 0.2923940), wk = 0.0025063 k( 251) = ( 0.5574324 0.1228820 0.2979109), wk = 0.0025063 k( 252) = ( 0.5608108 0.1131294 0.3034278), wk = 0.0025063 k( 253) = ( 0.5641892 0.1033769 0.3089447), wk = 0.0025063 k( 254) = ( 0.5675676 0.0936244 0.3144615), wk = 0.0025063 k( 255) = ( 0.5709460 0.0838718 0.3199784), wk = 0.0025063 k( 256) = ( 0.5743243 0.0741193 0.3254953), wk = 0.0025063 k( 257) = ( 0.5777027 0.0643667 0.3310121), wk = 0.0025063 k( 258) = ( 0.5810811 0.0546142 0.3365290), wk = 0.0025063 k( 259) = ( 0.5844595 0.0448617 0.3420459), wk = 0.0025063 k( 260) = ( 0.5878378 0.0351091 0.3475627), wk = 0.0025063 k( 261) = ( 0.5912162 0.0253566 0.3530796), wk = 0.0025063 k( 262) = ( 0.5945946 0.0156041 0.3585965), wk = 0.0025063 k( 263) = ( 0.5979730 0.0058515 0.3641133), wk = 0.0025063 k( 264) = ( 0.6013513 -0.0039010 0.3696302), wk = 0.0025063 k( 265) = ( 0.6047297 -0.0136536 0.3751471), wk = 0.0025063 k( 266) = ( 0.6081081 -0.0234061 0.3806639), wk = 0.0025063 k( 267) = ( 0.6114865 -0.0331586 0.3861808), wk = 0.0025063 k( 268) = ( 0.6148649 -0.0429112 0.3916977), wk = 0.0025063 k( 269) = ( 0.6182432 -0.0526637 0.3972146), wk = 0.0025063 k( 270) = ( 0.6216216 -0.0624162 0.4027314), wk = 0.0025063 k( 271) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 272) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 273) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0025063 k( 274) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0025063 k( 275) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0025063 k( 276) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0025063 k( 277) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0025063 k( 278) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0025063 k( 279) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0025063 k( 280) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0025063 k( 281) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0025063 k( 282) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0025063 k( 283) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0025063 k( 284) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0025063 k( 285) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0025063 k( 286) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0025063 k( 287) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0025063 k( 288) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0025063 k( 289) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0025063 k( 290) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0025063 k( 291) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0025063 k( 292) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0025063 k( 293) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0025063 k( 294) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 295) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0025063 k( 296) = ( 0.5000000 0.0067134 0.6028783), wk = 0.0025063 k( 297) = ( 0.5000000 0.0134268 0.5933841), wk = 0.0025063 k( 298) = ( 0.5000000 0.0201401 0.5838900), wk = 0.0025063 k( 299) = ( 0.5000000 0.0268535 0.5743959), wk = 0.0025063 k( 300) = ( 0.5000000 0.0335669 0.5649017), wk = 0.0025063 k( 301) = ( 0.5000000 0.0402803 0.5554076), wk = 0.0025063 k( 302) = ( 0.5000000 0.0469936 0.5459134), wk = 0.0025063 k( 303) = ( 0.5000000 0.0537070 0.5364193), wk = 0.0025063 k( 304) = ( 0.5000000 0.0604204 0.5269251), wk = 0.0025063 k( 305) = ( 0.5000000 0.0671337 0.5174310), wk = 0.0025063 k( 306) = ( 0.5000000 0.0738471 0.5079368), wk = 0.0025063 k( 307) = ( 0.5000000 0.0805605 0.4984427), wk = 0.0025063 k( 308) = ( 0.5000000 0.0872739 0.4889485), wk = 0.0025063 k( 309) = ( 0.5000000 0.0939873 0.4794544), wk = 0.0025063 k( 310) = ( 0.5000000 0.1007006 0.4699602), wk = 0.0025063 k( 311) = ( 0.5000000 0.1074140 0.4604661), wk = 0.0025063 k( 312) = ( 0.5000000 0.1141274 0.4509719), wk = 0.0025063 k( 313) = ( 0.5000000 0.1208408 0.4414778), wk = 0.0025063 k( 314) = ( 0.5000000 0.1275541 0.4319837), wk = 0.0025063 k( 315) = ( 0.5000000 0.1342675 0.4224895), wk = 0.0025063 k( 316) = ( 0.5000000 0.1409809 0.4129954), wk = 0.0025063 k( 317) = ( 0.5000000 0.1476943 0.4035012), wk = 0.0025063 k( 318) = ( 0.5000000 0.1544076 0.3940071), wk = 0.0025063 k( 319) = ( 0.5000000 0.1611210 0.3845129), wk = 0.0025063 k( 320) = ( 0.5000000 0.1678344 0.3750188), wk = 0.0025063 k( 321) = ( 0.5000000 0.1745478 0.3655246), wk = 0.0025063 k( 322) = ( 0.5000000 0.1812611 0.3560305), wk = 0.0025063 k( 323) = ( 0.5000000 0.1879745 0.3465363), wk = 0.0025063 k( 324) = ( 0.5000000 0.1946879 0.3370422), wk = 0.0025063 k( 325) = ( 0.5000000 0.2014013 0.3275481), wk = 0.0025063 k( 326) = ( 0.5000000 0.2081146 0.3180539), wk = 0.0025063 k( 327) = ( 0.5000000 0.2148280 0.3085598), wk = 0.0025063 k( 328) = ( 0.5000000 0.2215414 0.2990656), wk = 0.0025063 k( 329) = ( 0.5000000 0.2282548 0.2895715), wk = 0.0025063 k( 330) = ( 0.5000000 0.2349681 0.2800773), wk = 0.0025063 k( 331) = ( 0.5000000 0.2416815 0.2705832), wk = 0.0025063 k( 332) = ( 0.5000000 0.2483949 0.2610890), wk = 0.0025063 k( 333) = ( 0.5000000 0.2551083 0.2515949), wk = 0.0025063 k( 334) = ( 0.5000000 0.2618216 0.2421007), wk = 0.0025063 k( 335) = ( 0.5000000 0.2685350 0.2326066), wk = 0.0025063 k( 336) = ( 0.5000000 0.2752484 0.2231124), wk = 0.0025063 k( 337) = ( 0.5000000 0.2819618 0.2136183), wk = 0.0025063 k( 338) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 339) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0025063 k( 340) = ( 0.4966216 0.2867246 0.2151579), wk = 0.0025063 k( 341) = ( 0.4932432 0.2847741 0.2261916), wk = 0.0025063 k( 342) = ( 0.4898649 0.2828236 0.2372254), wk = 0.0025063 k( 343) = ( 0.4864865 0.2808731 0.2482591), wk = 0.0025063 k( 344) = ( 0.4831081 0.2789226 0.2592928), wk = 0.0025063 k( 345) = ( 0.4797297 0.2769721 0.2703266), wk = 0.0025063 k( 346) = ( 0.4763514 0.2750216 0.2813603), wk = 0.0025063 k( 347) = ( 0.4729730 0.2730711 0.2923940), wk = 0.0025063 k( 348) = ( 0.4695946 0.2711206 0.3034278), wk = 0.0025063 k( 349) = ( 0.4662162 0.2691701 0.3144615), wk = 0.0025063 k( 350) = ( 0.4628378 0.2672196 0.3254953), wk = 0.0025063 k( 351) = ( 0.4594595 0.2652690 0.3365290), wk = 0.0025063 k( 352) = ( 0.4560811 0.2633185 0.3475627), wk = 0.0025063 k( 353) = ( 0.4527027 0.2613680 0.3585965), wk = 0.0025063 k( 354) = ( 0.4493243 0.2594175 0.3696302), wk = 0.0025063 k( 355) = ( 0.4459459 0.2574670 0.3806639), wk = 0.0025063 k( 356) = ( 0.4425676 0.2555165 0.3916977), wk = 0.0025063 k( 357) = ( 0.4391892 0.2535660 0.4027314), wk = 0.0025063 k( 358) = ( 0.4358108 0.2516155 0.4137652), wk = 0.0025063 k( 359) = ( 0.4324324 0.2496650 0.4247989), wk = 0.0025063 k( 360) = ( 0.4290541 0.2477145 0.4358326), wk = 0.0025063 k( 361) = ( 0.4256757 0.2457640 0.4468664), wk = 0.0025063 k( 362) = ( 0.4222973 0.2438135 0.4579001), wk = 0.0025063 k( 363) = ( 0.4189189 0.2418630 0.4689338), wk = 0.0025063 k( 364) = ( 0.4155405 0.2399124 0.4799676), wk = 0.0025063 k( 365) = ( 0.4121622 0.2379619 0.4910013), wk = 0.0025063 k( 366) = ( 0.4087838 0.2360114 0.5020351), wk = 0.0025063 k( 367) = ( 0.4054054 0.2340609 0.5130688), wk = 0.0025063 k( 368) = ( 0.4020270 0.2321104 0.5241025), wk = 0.0025063 k( 369) = ( 0.3986486 0.2301599 0.5351363), wk = 0.0025063 k( 370) = ( 0.3952703 0.2282094 0.5461700), wk = 0.0025063 k( 371) = ( 0.3918919 0.2262589 0.5572038), wk = 0.0025063 k( 372) = ( 0.3885135 0.2243084 0.5682375), wk = 0.0025063 k( 373) = ( 0.3851351 0.2223579 0.5792712), wk = 0.0025063 k( 374) = ( 0.3817568 0.2204074 0.5903050), wk = 0.0025063 k( 375) = ( 0.3783784 0.2184569 0.6013387), wk = 0.0025063 k( 376) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0025063 k( 377) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0025063 k( 378) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0025063 k( 379) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0025063 k( 380) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0025063 k( 381) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0025063 k( 382) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0025063 k( 383) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0025063 k( 384) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0025063 k( 385) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0025063 k( 386) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0025063 k( 387) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0025063 k( 388) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0025063 k( 389) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0025063 k( 390) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0025063 k( 391) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0025063 k( 392) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0025063 k( 393) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0025063 k( 394) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0025063 k( 395) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0025063 k( 396) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0025063 k( 397) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0025063 k( 398) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0025063 k( 399) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0025063 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 2) = ( 0.0083333 0.0000000 0.0083333), wk = 0.0025063 k( 3) = ( 0.0166667 -0.0000000 0.0166667), wk = 0.0025063 k( 4) = ( 0.0250000 0.0000000 0.0250000), wk = 0.0025063 k( 5) = ( 0.0333333 -0.0000000 0.0333333), wk = 0.0025063 k( 6) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0025063 k( 7) = ( 0.0500000 0.0000000 0.0500000), wk = 0.0025063 k( 8) = ( 0.0583333 0.0000000 0.0583333), wk = 0.0025063 k( 9) = ( 0.0666667 -0.0000000 0.0666667), wk = 0.0025063 k( 10) = ( 0.0750000 -0.0000000 0.0750000), wk = 0.0025063 k( 11) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0025063 k( 12) = ( 0.0916667 -0.0000000 0.0916667), wk = 0.0025063 k( 13) = ( 0.1000000 0.0000000 0.1000000), wk = 0.0025063 k( 14) = ( 0.1083333 0.0000000 0.1083333), wk = 0.0025063 k( 15) = ( 0.1166667 0.0000000 0.1166667), wk = 0.0025063 k( 16) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0025063 k( 17) = ( 0.1333333 -0.0000000 0.1333333), wk = 0.0025063 k( 18) = ( 0.1416667 0.0000000 0.1416667), wk = 0.0025063 k( 19) = ( 0.1500000 -0.0000000 0.1500000), wk = 0.0025063 k( 20) = ( 0.1583333 0.0000000 0.1583333), wk = 0.0025063 k( 21) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0025063 k( 22) = ( 0.1750000 -0.0000000 0.1750000), wk = 0.0025063 k( 23) = ( 0.1833333 -0.0000000 0.1833333), wk = 0.0025063 k( 24) = ( 0.1916667 0.0000000 0.1916667), wk = 0.0025063 k( 25) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0025063 k( 26) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0025063 k( 27) = ( 0.2166667 0.0000000 0.2166667), wk = 0.0025063 k( 28) = ( 0.2250000 0.0000000 0.2250000), wk = 0.0025063 k( 29) = ( 0.2333333 0.0000000 0.2333333), wk = 0.0025063 k( 30) = ( 0.2416667 0.0000000 0.2416667), wk = 0.0025063 k( 31) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0025063 k( 32) = ( 0.2583333 0.0000000 0.2583333), wk = 0.0025063 k( 33) = ( 0.2666667 0.0000000 0.2666667), wk = 0.0025063 k( 34) = ( 0.2750000 0.0000000 0.2750000), wk = 0.0025063 k( 35) = ( 0.2833333 -0.0000000 0.2833333), wk = 0.0025063 k( 36) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0025063 k( 37) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0025063 k( 38) = ( 0.3083333 0.0000000 0.3083333), wk = 0.0025063 k( 39) = ( 0.3166667 -0.0000000 0.3166667), wk = 0.0025063 k( 40) = ( 0.3250000 0.0000000 0.3250000), wk = 0.0025063 k( 41) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0025063 k( 42) = ( 0.3416667 0.0000000 0.3416667), wk = 0.0025063 k( 43) = ( 0.3500000 -0.0000000 0.3500000), wk = 0.0025063 k( 44) = ( 0.3583333 -0.0000000 0.3583333), wk = 0.0025063 k( 45) = ( 0.3666667 -0.0000000 0.3666667), wk = 0.0025063 k( 46) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0025063 k( 47) = ( 0.3833333 0.0000000 0.3833333), wk = 0.0025063 k( 48) = ( 0.3916667 0.0000000 0.3916667), wk = 0.0025063 k( 49) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0025063 k( 50) = ( 0.4083333 0.0000000 0.4083333), wk = 0.0025063 k( 51) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0025063 k( 52) = ( 0.4250000 0.0000000 0.4250000), wk = 0.0025063 k( 53) = ( 0.4333333 0.0000000 0.4333333), wk = 0.0025063 k( 54) = ( 0.4416667 0.0000000 0.4416667), wk = 0.0025063 k( 55) = ( 0.4500000 0.0000000 0.4500000), wk = 0.0025063 k( 56) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0025063 k( 57) = ( 0.4666667 0.0000000 0.4666667), wk = 0.0025063 k( 58) = ( 0.4750000 0.0000000 0.4750000), wk = 0.0025063 k( 59) = ( 0.4833333 0.0000000 0.4833333), wk = 0.0025063 k( 60) = ( 0.4916667 0.0000000 0.4916667), wk = 0.0025063 k( 61) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 k( 62) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 k( 63) = ( 0.5000000 0.0083333 0.5083333), wk = 0.0025063 k( 64) = ( 0.5000000 0.0166667 0.5166667), wk = 0.0025063 k( 65) = ( 0.5000000 0.0250000 0.5250000), wk = 0.0025063 k( 66) = ( 0.5000000 0.0333333 0.5333333), wk = 0.0025063 k( 67) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0025063 k( 68) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0025063 k( 69) = ( 0.5000000 0.0583333 0.5583333), wk = 0.0025063 k( 70) = ( 0.5000000 0.0666667 0.5666667), wk = 0.0025063 k( 71) = ( 0.5000000 0.0750000 0.5750000), wk = 0.0025063 k( 72) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0025063 k( 73) = ( 0.5000000 0.0916667 0.5916667), wk = 0.0025063 k( 74) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0025063 k( 75) = ( 0.5000000 0.1083333 0.6083333), wk = 0.0025063 k( 76) = ( 0.5000000 0.1166667 0.6166667), wk = 0.0025063 k( 77) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0025063 k( 78) = ( 0.5000000 0.1333333 0.6333333), wk = 0.0025063 k( 79) = ( 0.5000000 0.1416667 0.6416667), wk = 0.0025063 k( 80) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0025063 k( 81) = ( 0.5000000 0.1583333 0.6583333), wk = 0.0025063 k( 82) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0025063 k( 83) = ( 0.5000000 0.1750000 0.6750000), wk = 0.0025063 k( 84) = ( 0.5000000 0.1833333 0.6833333), wk = 0.0025063 k( 85) = ( 0.5000000 0.1916667 0.6916667), wk = 0.0025063 k( 86) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0025063 k( 87) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0025063 k( 88) = ( 0.5000000 0.2166667 0.7166667), wk = 0.0025063 k( 89) = ( 0.5000000 0.2250000 0.7250000), wk = 0.0025063 k( 90) = ( 0.5000000 0.2333333 0.7333333), wk = 0.0025063 k( 91) = ( 0.5000000 0.2416667 0.7416667), wk = 0.0025063 k( 92) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 93) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 94) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0025063 k( 95) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0025063 k( 96) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0025063 k( 97) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0025063 k( 98) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0025063 k( 99) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0025063 k( 100) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0025063 k( 101) = ( 0.4545455 0.2954546 0.7500000), wk = 0.0025063 k( 102) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0025063 k( 103) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0025063 k( 104) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0025063 k( 105) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0025063 k( 106) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0025063 k( 107) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0025063 k( 108) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0025063 k( 109) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0025063 k( 110) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0025063 k( 111) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0025063 k( 112) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0025063 k( 113) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0025063 k( 114) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0025063 k( 115) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 116) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 117) = ( 0.3691406 0.3691406 0.7382813), wk = 0.0025063 k( 118) = ( 0.3632812 0.3632812 0.7265625), wk = 0.0025063 k( 119) = ( 0.3574219 0.3574219 0.7148438), wk = 0.0025063 k( 120) = ( 0.3515625 0.3515625 0.7031250), wk = 0.0025063 k( 121) = ( 0.3457031 0.3457031 0.6914063), wk = 0.0025063 k( 122) = ( 0.3398438 0.3398438 0.6796875), wk = 0.0025063 k( 123) = ( 0.3339844 0.3339844 0.6679688), wk = 0.0025063 k( 124) = ( 0.3281250 0.3281250 0.6562500), wk = 0.0025063 k( 125) = ( 0.3222656 0.3222656 0.6445313), wk = 0.0025063 k( 126) = ( 0.3164062 0.3164062 0.6328125), wk = 0.0025063 k( 127) = ( 0.3105469 0.3105469 0.6210938), wk = 0.0025063 k( 128) = ( 0.3046875 0.3046875 0.6093750), wk = 0.0025063 k( 129) = ( 0.2988281 0.2988281 0.5976562), wk = 0.0025063 k( 130) = ( 0.2929688 0.2929688 0.5859375), wk = 0.0025063 k( 131) = ( 0.2871094 0.2871094 0.5742188), wk = 0.0025063 k( 132) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0025063 k( 133) = ( 0.2753906 0.2753906 0.5507813), wk = 0.0025063 k( 134) = ( 0.2695312 0.2695312 0.5390625), wk = 0.0025063 k( 135) = ( 0.2636719 0.2636719 0.5273438), wk = 0.0025063 k( 136) = ( 0.2578125 0.2578125 0.5156250), wk = 0.0025063 k( 137) = ( 0.2519531 0.2519531 0.5039062), wk = 0.0025063 k( 138) = ( 0.2460938 0.2460938 0.4921875), wk = 0.0025063 k( 139) = ( 0.2402344 0.2402344 0.4804688), wk = 0.0025063 k( 140) = ( 0.2343750 0.2343750 0.4687500), wk = 0.0025063 k( 141) = ( 0.2285156 0.2285156 0.4570312), wk = 0.0025063 k( 142) = ( 0.2226562 0.2226562 0.4453125), wk = 0.0025063 k( 143) = ( 0.2167969 0.2167969 0.4335938), wk = 0.0025063 k( 144) = ( 0.2109375 0.2109375 0.4218750), wk = 0.0025063 k( 145) = ( 0.2050781 0.2050781 0.4101562), wk = 0.0025063 k( 146) = ( 0.1992188 0.1992188 0.3984375), wk = 0.0025063 k( 147) = ( 0.1933594 0.1933594 0.3867188), wk = 0.0025063 k( 148) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0025063 k( 149) = ( 0.1816406 0.1816406 0.3632813), wk = 0.0025063 k( 150) = ( 0.1757812 0.1757812 0.3515625), wk = 0.0025063 k( 151) = ( 0.1699219 0.1699219 0.3398438), wk = 0.0025063 k( 152) = ( 0.1640625 0.1640625 0.3281250), wk = 0.0025063 k( 153) = ( 0.1582031 0.1582031 0.3164062), wk = 0.0025063 k( 154) = ( 0.1523438 0.1523438 0.3046875), wk = 0.0025063 k( 155) = ( 0.1464844 0.1464844 0.2929688), wk = 0.0025063 k( 156) = ( 0.1406250 0.1406250 0.2812500), wk = 0.0025063 k( 157) = ( 0.1347656 0.1347656 0.2695313), wk = 0.0025063 k( 158) = ( 0.1289062 0.1289062 0.2578125), wk = 0.0025063 k( 159) = ( 0.1230469 0.1230469 0.2460938), wk = 0.0025063 k( 160) = ( 0.1171875 0.1171875 0.2343750), wk = 0.0025063 k( 161) = ( 0.1113281 0.1113281 0.2226563), wk = 0.0025063 k( 162) = ( 0.1054688 0.1054688 0.2109375), wk = 0.0025063 k( 163) = ( 0.0996094 0.0996094 0.1992188), wk = 0.0025063 k( 164) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0025063 k( 165) = ( 0.0878906 0.0878906 0.1757813), wk = 0.0025063 k( 166) = ( 0.0820312 0.0820312 0.1640625), wk = 0.0025063 k( 167) = ( 0.0761719 0.0761719 0.1523438), wk = 0.0025063 k( 168) = ( 0.0703125 0.0703125 0.1406250), wk = 0.0025063 k( 169) = ( 0.0644531 0.0644531 0.1289063), wk = 0.0025063 k( 170) = ( 0.0585938 0.0585938 0.1171875), wk = 0.0025063 k( 171) = ( 0.0527344 0.0527344 0.1054688), wk = 0.0025063 k( 172) = ( 0.0468750 0.0468750 0.0937500), wk = 0.0025063 k( 173) = ( 0.0410156 0.0410156 0.0820313), wk = 0.0025063 k( 174) = ( 0.0351562 0.0351562 0.0703125), wk = 0.0025063 k( 175) = ( 0.0292969 0.0292969 0.0585938), wk = 0.0025063 k( 176) = ( 0.0234375 0.0234375 0.0468750), wk = 0.0025063 k( 177) = ( 0.0175781 0.0175781 0.0351562), wk = 0.0025063 k( 178) = ( 0.0117188 0.0117188 0.0234375), wk = 0.0025063 k( 179) = ( 0.0058594 0.0058594 0.0117188), wk = 0.0025063 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025063 k( 182) = ( 0.0096154 0.0096154 0.0096154), wk = 0.0025063 k( 183) = ( 0.0192308 0.0192308 0.0192308), wk = 0.0025063 k( 184) = ( 0.0288462 0.0288462 0.0288462), wk = 0.0025063 k( 185) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0025063 k( 186) = ( 0.0480769 0.0480769 0.0480769), wk = 0.0025063 k( 187) = ( 0.0576923 0.0576923 0.0576923), wk = 0.0025063 k( 188) = ( 0.0673077 0.0673077 0.0673077), wk = 0.0025063 k( 189) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0025063 k( 190) = ( 0.0865385 0.0865385 0.0865385), wk = 0.0025063 k( 191) = ( 0.0961538 0.0961539 0.0961539), wk = 0.0025063 k( 192) = ( 0.1057692 0.1057692 0.1057692), wk = 0.0025063 k( 193) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0025063 k( 194) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0025063 k( 195) = ( 0.1346154 0.1346154 0.1346154), wk = 0.0025063 k( 196) = ( 0.1442308 0.1442308 0.1442308), wk = 0.0025063 k( 197) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0025063 k( 198) = ( 0.1634615 0.1634615 0.1634615), wk = 0.0025063 k( 199) = ( 0.1730769 0.1730769 0.1730769), wk = 0.0025063 k( 200) = ( 0.1826923 0.1826923 0.1826923), wk = 0.0025063 k( 201) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0025063 k( 202) = ( 0.2019231 0.2019231 0.2019231), wk = 0.0025063 k( 203) = ( 0.2115385 0.2115385 0.2115385), wk = 0.0025063 k( 204) = ( 0.2211539 0.2211539 0.2211539), wk = 0.0025063 k( 205) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0025063 k( 206) = ( 0.2403846 0.2403846 0.2403846), wk = 0.0025063 k( 207) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0025063 k( 208) = ( 0.2596154 0.2596154 0.2596154), wk = 0.0025063 k( 209) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0025063 k( 210) = ( 0.2788462 0.2788462 0.2788462), wk = 0.0025063 k( 211) = ( 0.2884615 0.2884615 0.2884615), wk = 0.0025063 k( 212) = ( 0.2980769 0.2980769 0.2980769), wk = 0.0025063 k( 213) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0025063 k( 214) = ( 0.3173077 0.3173077 0.3173077), wk = 0.0025063 k( 215) = ( 0.3269231 0.3269231 0.3269231), wk = 0.0025063 k( 216) = ( 0.3365385 0.3365385 0.3365385), wk = 0.0025063 k( 217) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0025063 k( 218) = ( 0.3557692 0.3557692 0.3557692), wk = 0.0025063 k( 219) = ( 0.3653846 0.3653846 0.3653846), wk = 0.0025063 k( 220) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0025063 k( 221) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0025063 k( 222) = ( 0.3942308 0.3942308 0.3942308), wk = 0.0025063 k( 223) = ( 0.4038462 0.4038462 0.4038462), wk = 0.0025063 k( 224) = ( 0.4134615 0.4134615 0.4134615), wk = 0.0025063 k( 225) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0025063 k( 226) = ( 0.4326923 0.4326923 0.4326923), wk = 0.0025063 k( 227) = ( 0.4423077 0.4423077 0.4423077), wk = 0.0025063 k( 228) = ( 0.4519231 0.4519231 0.4519231), wk = 0.0025063 k( 229) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0025063 k( 230) = ( 0.4711538 0.4711538 0.4711538), wk = 0.0025063 k( 231) = ( 0.4807692 0.4807692 0.4807692), wk = 0.0025063 k( 232) = ( 0.4903846 0.4903846 0.4903846), wk = 0.0025063 k( 233) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 235) = ( 0.5033784 0.4932432 0.5033784), wk = 0.0025063 k( 236) = ( 0.5067568 0.4864865 0.5067568), wk = 0.0025063 k( 237) = ( 0.5101351 0.4797297 0.5101351), wk = 0.0025063 k( 238) = ( 0.5135135 0.4729730 0.5135135), wk = 0.0025063 k( 239) = ( 0.5168919 0.4662162 0.5168919), wk = 0.0025063 k( 240) = ( 0.5202703 0.4594595 0.5202703), wk = 0.0025063 k( 241) = ( 0.5236487 0.4527027 0.5236487), wk = 0.0025063 k( 242) = ( 0.5270270 0.4459459 0.5270270), wk = 0.0025063 k( 243) = ( 0.5304054 0.4391892 0.5304054), wk = 0.0025063 k( 244) = ( 0.5337838 0.4324324 0.5337838), wk = 0.0025063 k( 245) = ( 0.5371622 0.4256757 0.5371622), wk = 0.0025063 k( 246) = ( 0.5405405 0.4189189 0.5405405), wk = 0.0025063 k( 247) = ( 0.5439189 0.4121622 0.5439189), wk = 0.0025063 k( 248) = ( 0.5472973 0.4054054 0.5472973), wk = 0.0025063 k( 249) = ( 0.5506757 0.3986486 0.5506757), wk = 0.0025063 k( 250) = ( 0.5540540 0.3918919 0.5540540), wk = 0.0025063 k( 251) = ( 0.5574324 0.3851351 0.5574324), wk = 0.0025063 k( 252) = ( 0.5608108 0.3783784 0.5608108), wk = 0.0025063 k( 253) = ( 0.5641892 0.3716216 0.5641892), wk = 0.0025063 k( 254) = ( 0.5675676 0.3648649 0.5675676), wk = 0.0025063 k( 255) = ( 0.5709460 0.3581081 0.5709460), wk = 0.0025063 k( 256) = ( 0.5743243 0.3513514 0.5743243), wk = 0.0025063 k( 257) = ( 0.5777027 0.3445946 0.5777027), wk = 0.0025063 k( 258) = ( 0.5810811 0.3378378 0.5810811), wk = 0.0025063 k( 259) = ( 0.5844595 0.3310811 0.5844595), wk = 0.0025063 k( 260) = ( 0.5878378 0.3243243 0.5878378), wk = 0.0025063 k( 261) = ( 0.5912162 0.3175676 0.5912162), wk = 0.0025063 k( 262) = ( 0.5945946 0.3108108 0.5945946), wk = 0.0025063 k( 263) = ( 0.5979730 0.3040541 0.5979730), wk = 0.0025063 k( 264) = ( 0.6013513 0.2972973 0.6013514), wk = 0.0025063 k( 265) = ( 0.6047297 0.2905405 0.6047297), wk = 0.0025063 k( 266) = ( 0.6081081 0.2837838 0.6081081), wk = 0.0025063 k( 267) = ( 0.6114865 0.2770270 0.6114865), wk = 0.0025063 k( 268) = ( 0.6148649 0.2702703 0.6148649), wk = 0.0025063 k( 269) = ( 0.6182432 0.2635135 0.6182432), wk = 0.0025063 k( 270) = ( 0.6216216 0.2567568 0.6216216), wk = 0.0025063 k( 271) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 272) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 273) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0025063 k( 274) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0025063 k( 275) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0025063 k( 276) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0025063 k( 277) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0025063 k( 278) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0025063 k( 279) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0025063 k( 280) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0025063 k( 281) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0025063 k( 282) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0025063 k( 283) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0025063 k( 284) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0025063 k( 285) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0025063 k( 286) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0025063 k( 287) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0025063 k( 288) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0025063 k( 289) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0025063 k( 290) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0025063 k( 291) = ( 0.5170455 0.2500000 0.7329546), wk = 0.0025063 k( 292) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0025063 k( 293) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0025063 k( 294) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 295) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0025063 k( 296) = ( 0.5000000 0.2558140 0.7441861), wk = 0.0025063 k( 297) = ( 0.5000000 0.2616279 0.7383721), wk = 0.0025063 k( 298) = ( 0.5000000 0.2674419 0.7325581), wk = 0.0025063 k( 299) = ( 0.5000000 0.2732558 0.7267442), wk = 0.0025063 k( 300) = ( 0.5000000 0.2790698 0.7209302), wk = 0.0025063 k( 301) = ( 0.5000000 0.2848837 0.7151163), wk = 0.0025063 k( 302) = ( 0.5000000 0.2906977 0.7093023), wk = 0.0025063 k( 303) = ( 0.5000000 0.2965116 0.7034884), wk = 0.0025063 k( 304) = ( 0.5000000 0.3023256 0.6976744), wk = 0.0025063 k( 305) = ( 0.5000000 0.3081395 0.6918605), wk = 0.0025063 k( 306) = ( 0.5000000 0.3139535 0.6860465), wk = 0.0025063 k( 307) = ( 0.5000000 0.3197674 0.6802326), wk = 0.0025063 k( 308) = ( 0.5000000 0.3255814 0.6744186), wk = 0.0025063 k( 309) = ( 0.5000000 0.3313953 0.6686047), wk = 0.0025063 k( 310) = ( 0.5000000 0.3372093 0.6627907), wk = 0.0025063 k( 311) = ( 0.5000000 0.3430233 0.6569767), wk = 0.0025063 k( 312) = ( 0.5000000 0.3488372 0.6511628), wk = 0.0025063 k( 313) = ( 0.5000000 0.3546512 0.6453488), wk = 0.0025063 k( 314) = ( 0.5000000 0.3604651 0.6395349), wk = 0.0025063 k( 315) = ( 0.5000000 0.3662791 0.6337209), wk = 0.0025063 k( 316) = ( 0.5000000 0.3720930 0.6279070), wk = 0.0025063 k( 317) = ( 0.5000000 0.3779070 0.6220930), wk = 0.0025063 k( 318) = ( 0.5000000 0.3837209 0.6162791), wk = 0.0025063 k( 319) = ( 0.5000000 0.3895349 0.6104651), wk = 0.0025063 k( 320) = ( 0.5000000 0.3953488 0.6046512), wk = 0.0025063 k( 321) = ( 0.5000000 0.4011628 0.5988372), wk = 0.0025063 k( 322) = ( 0.5000000 0.4069767 0.5930233), wk = 0.0025063 k( 323) = ( 0.5000000 0.4127907 0.5872093), wk = 0.0025063 k( 324) = ( 0.5000000 0.4186047 0.5813954), wk = 0.0025063 k( 325) = ( 0.5000000 0.4244186 0.5755814), wk = 0.0025063 k( 326) = ( 0.5000000 0.4302326 0.5697674), wk = 0.0025063 k( 327) = ( 0.5000000 0.4360465 0.5639535), wk = 0.0025063 k( 328) = ( 0.5000000 0.4418605 0.5581395), wk = 0.0025063 k( 329) = ( 0.5000000 0.4476744 0.5523256), wk = 0.0025063 k( 330) = ( 0.5000000 0.4534884 0.5465116), wk = 0.0025063 k( 331) = ( 0.5000000 0.4593023 0.5406977), wk = 0.0025063 k( 332) = ( 0.5000000 0.4651163 0.5348837), wk = 0.0025063 k( 333) = ( 0.5000000 0.4709302 0.5290698), wk = 0.0025063 k( 334) = ( 0.5000000 0.4767442 0.5232558), wk = 0.0025063 k( 335) = ( 0.5000000 0.4825581 0.5174419), wk = 0.0025063 k( 336) = ( 0.5000000 0.4883721 0.5116279), wk = 0.0025063 k( 337) = ( 0.5000000 0.4941861 0.5058140), wk = 0.0025063 k( 338) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 339) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025063 k( 340) = ( 0.4966216 0.4966216 0.5067568), wk = 0.0025063 k( 341) = ( 0.4932432 0.4932432 0.5135135), wk = 0.0025063 k( 342) = ( 0.4898649 0.4898649 0.5202703), wk = 0.0025063 k( 343) = ( 0.4864865 0.4864865 0.5270270), wk = 0.0025063 k( 344) = ( 0.4831081 0.4831081 0.5337838), wk = 0.0025063 k( 345) = ( 0.4797297 0.4797297 0.5405405), wk = 0.0025063 k( 346) = ( 0.4763514 0.4763514 0.5472973), wk = 0.0025063 k( 347) = ( 0.4729730 0.4729730 0.5540540), wk = 0.0025063 k( 348) = ( 0.4695946 0.4695946 0.5608108), wk = 0.0025063 k( 349) = ( 0.4662162 0.4662162 0.5675676), wk = 0.0025063 k( 350) = ( 0.4628378 0.4628378 0.5743243), wk = 0.0025063 k( 351) = ( 0.4594595 0.4594595 0.5810811), wk = 0.0025063 k( 352) = ( 0.4560811 0.4560811 0.5878378), wk = 0.0025063 k( 353) = ( 0.4527027 0.4527027 0.5945946), wk = 0.0025063 k( 354) = ( 0.4493243 0.4493243 0.6013514), wk = 0.0025063 k( 355) = ( 0.4459459 0.4459460 0.6081081), wk = 0.0025063 k( 356) = ( 0.4425676 0.4425676 0.6148649), wk = 0.0025063 k( 357) = ( 0.4391892 0.4391892 0.6216216), wk = 0.0025063 k( 358) = ( 0.4358108 0.4358108 0.6283784), wk = 0.0025063 k( 359) = ( 0.4324324 0.4324324 0.6351351), wk = 0.0025063 k( 360) = ( 0.4290541 0.4290541 0.6418919), wk = 0.0025063 k( 361) = ( 0.4256757 0.4256757 0.6486487), wk = 0.0025063 k( 362) = ( 0.4222973 0.4222973 0.6554054), wk = 0.0025063 k( 363) = ( 0.4189189 0.4189189 0.6621622), wk = 0.0025063 k( 364) = ( 0.4155405 0.4155405 0.6689189), wk = 0.0025063 k( 365) = ( 0.4121622 0.4121622 0.6756757), wk = 0.0025063 k( 366) = ( 0.4087838 0.4087838 0.6824324), wk = 0.0025063 k( 367) = ( 0.4054054 0.4054054 0.6891892), wk = 0.0025063 k( 368) = ( 0.4020270 0.4020270 0.6959460), wk = 0.0025063 k( 369) = ( 0.3986486 0.3986486 0.7027027), wk = 0.0025063 k( 370) = ( 0.3952703 0.3952703 0.7094595), wk = 0.0025063 k( 371) = ( 0.3918919 0.3918919 0.7162162), wk = 0.0025063 k( 372) = ( 0.3885135 0.3885135 0.7229730), wk = 0.0025063 k( 373) = ( 0.3851351 0.3851351 0.7297297), wk = 0.0025063 k( 374) = ( 0.3817568 0.3817568 0.7364865), wk = 0.0025063 k( 375) = ( 0.3783784 0.3783784 0.7432432), wk = 0.0025063 k( 376) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0025063 k( 377) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0025063 k( 378) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0025063 k( 379) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0025063 k( 380) = ( 0.6079545 0.2159091 0.6079546), wk = 0.0025063 k( 381) = ( 0.6022727 0.2045455 0.6022727), wk = 0.0025063 k( 382) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0025063 k( 383) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0025063 k( 384) = ( 0.5852273 0.1704545 0.5852273), wk = 0.0025063 k( 385) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0025063 k( 386) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0025063 k( 387) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0025063 k( 388) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0025063 k( 389) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0025063 k( 390) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0025063 k( 391) = ( 0.5454545 0.0909091 0.5454546), wk = 0.0025063 k( 392) = ( 0.5397727 0.0795454 0.5397727), wk = 0.0025063 k( 393) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0025063 k( 394) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0025063 k( 395) = ( 0.5227273 0.0454545 0.5227273), wk = 0.0025063 k( 396) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0025063 k( 397) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0025063 k( 398) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0025063 k( 399) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0025063 Dense grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 52, 16) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 507) G-vector shells 0.00 Mb ( 197) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 52, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 48, 2, 16) The potential is recalculated from file : ./BSb.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.7 secs Computing kpt #: 2 total cpu time spent up to now is 40.8 secs Computing kpt #: 3 total cpu time spent up to now is 40.9 secs Computing kpt #: 4 total cpu time spent up to now is 41.0 secs Computing kpt #: 5 total cpu time spent up to now is 41.1 secs Computing kpt #: 6 total cpu time spent up to now is 41.2 secs Computing kpt #: 7 total cpu time spent up to now is 41.3 secs Computing kpt #: 8 total cpu time spent up to now is 41.4 secs Computing kpt #: 9 total cpu time spent up to now is 41.6 secs Computing kpt #: 10 total cpu time spent up to now is 41.7 secs Computing kpt #: 11 total cpu time spent up to now is 41.8 secs Computing kpt #: 12 total cpu time spent up to now is 41.9 secs Computing kpt #: 13 total cpu time spent up to now is 42.0 secs Computing kpt #: 14 total cpu time spent up to now is 42.2 secs Computing kpt #: 15 total cpu time spent up to now is 42.3 secs Computing kpt #: 16 total cpu time spent up to now is 42.4 secs Computing kpt #: 17 total cpu time spent up to now is 42.5 secs Computing kpt #: 18 total cpu time spent up to now is 42.6 secs Computing kpt #: 19 total cpu time spent up to now is 42.8 secs Computing kpt #: 20 total cpu time spent up to now is 42.9 secs Computing kpt #: 21 total cpu time spent up to now is 43.0 secs Computing kpt #: 22 total cpu time spent up to now is 43.1 secs Computing kpt #: 23 total cpu time spent up to now is 43.3 secs Computing kpt #: 24 total cpu time spent up to now is 43.4 secs Computing kpt #: 25 total cpu time spent up to now is 43.5 secs Computing kpt #: 26 total cpu time spent up to now is 43.6 secs Computing kpt #: 27 total cpu time spent up to now is 43.8 secs Computing kpt #: 28 total cpu time spent up to now is 43.9 secs Computing kpt #: 29 total cpu time spent up to now is 44.0 secs Computing kpt #: 30 total cpu time spent up to now is 44.1 secs Computing kpt #: 31 total cpu time spent up to now is 44.3 secs Computing kpt #: 32 total cpu time spent up to now is 44.4 secs Computing kpt #: 33 total cpu time spent up to now is 44.5 secs Computing kpt #: 34 total cpu time spent up to now is 44.7 secs Computing kpt #: 35 total cpu time spent up to now is 44.8 secs Computing kpt #: 36 total cpu time spent up to now is 44.9 secs Computing kpt #: 37 total cpu time spent up to now is 45.1 secs Computing kpt #: 38 total cpu time spent up to now is 45.2 secs Computing kpt #: 39 total cpu time spent up to now is 45.3 secs Computing kpt #: 40 total cpu time spent up to now is 45.5 secs Computing kpt #: 41 total cpu time spent up to now is 45.6 secs Computing kpt #: 42 total cpu time spent up to now is 45.8 secs Computing kpt #: 43 total cpu time spent up to now is 45.9 secs Computing kpt #: 44 total cpu time spent up to now is 46.0 secs Computing kpt #: 45 total cpu time spent up to now is 46.2 secs Computing kpt #: 46 total cpu time spent up to now is 46.3 secs Computing kpt #: 47 total cpu time spent up to now is 46.5 secs Computing kpt #: 48 total cpu time spent up to now is 46.6 secs Computing kpt #: 49 total cpu time spent up to now is 46.7 secs Computing kpt #: 50 total cpu time spent up to now is 46.9 secs Computing kpt #: 51 total cpu time spent up to now is 47.1 secs Computing kpt #: 52 total cpu time spent up to now is 47.3 secs Computing kpt #: 53 total cpu time spent up to now is 47.4 secs Computing kpt #: 54 total cpu time spent up to now is 47.6 secs Computing kpt #: 55 total cpu time spent up to now is 47.8 secs Computing kpt #: 56 total cpu time spent up to now is 47.9 secs Computing kpt #: 57 total cpu time spent up to now is 48.1 secs Computing kpt #: 58 total cpu time spent up to now is 48.4 secs Computing kpt #: 59 total cpu time spent up to now is 48.6 secs Computing kpt #: 60 total cpu time spent up to now is 48.8 secs Computing kpt #: 61 total cpu time spent up to now is 48.9 secs Computing kpt #: 62 total cpu time spent up to now is 49.1 secs Computing kpt #: 63 total cpu time spent up to now is 49.4 secs Computing kpt #: 64 total cpu time spent up to now is 49.6 secs Computing kpt #: 65 total cpu time spent up to now is 49.8 secs Computing kpt #: 66 total cpu time spent up to now is 50.0 secs Computing kpt #: 67 total cpu time spent up to now is 50.2 secs Computing kpt #: 68 total cpu time spent up to now is 50.4 secs Computing kpt #: 69 total cpu time spent up to now is 50.6 secs Computing kpt #: 70 total cpu time spent up to now is 50.8 secs Computing kpt #: 71 total cpu time spent up to now is 51.0 secs Computing kpt #: 72 total cpu time spent up to now is 51.2 secs Computing kpt #: 73 total cpu time spent up to now is 51.4 secs Computing kpt #: 74 total cpu time spent up to now is 51.6 secs Computing kpt #: 75 total cpu time spent up to now is 51.7 secs Computing kpt #: 76 total cpu time spent up to now is 51.9 secs Computing kpt #: 77 total cpu time spent up to now is 52.0 secs Computing kpt #: 78 total cpu time spent up to now is 52.2 secs Computing kpt #: 79 total cpu time spent up to now is 52.3 secs Computing kpt #: 80 total cpu time spent up to now is 52.5 secs Computing kpt #: 81 total cpu time spent up to now is 52.6 secs Computing kpt #: 82 total cpu time spent up to now is 52.7 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 53.0 secs Computing kpt #: 85 total cpu time spent up to now is 53.1 secs Computing kpt #: 86 total cpu time spent up to now is 53.3 secs Computing kpt #: 87 total cpu time spent up to now is 53.4 secs Computing kpt #: 88 total cpu time spent up to now is 53.5 secs Computing kpt #: 89 total cpu time spent up to now is 53.7 secs Computing kpt #: 90 total cpu time spent up to now is 53.8 secs Computing kpt #: 91 total cpu time spent up to now is 53.9 secs Computing kpt #: 92 total cpu time spent up to now is 54.0 secs Computing kpt #: 93 total cpu time spent up to now is 54.2 secs Computing kpt #: 94 total cpu time spent up to now is 54.3 secs Computing kpt #: 95 total cpu time spent up to now is 54.4 secs Computing kpt #: 96 total cpu time spent up to now is 54.6 secs Computing kpt #: 97 total cpu time spent up to now is 54.7 secs Computing kpt #: 98 total cpu time spent up to now is 54.9 secs Computing kpt #: 99 total cpu time spent up to now is 55.0 secs Computing kpt #: 100 total cpu time spent up to now is 55.2 secs Computing kpt #: 101 total cpu time spent up to now is 55.5 secs Computing kpt #: 102 total cpu time spent up to now is 55.7 secs Computing kpt #: 103 total cpu time spent up to now is 55.9 secs Computing kpt #: 104 total cpu time spent up to now is 56.1 secs Computing kpt #: 105 total cpu time spent up to now is 56.3 secs Computing kpt #: 106 total cpu time spent up to now is 56.4 secs Computing kpt #: 107 total cpu time spent up to now is 56.6 secs Computing kpt #: 108 total cpu time spent up to now is 56.8 secs Computing kpt #: 109 total cpu time spent up to now is 57.1 secs Computing kpt #: 110 total cpu time spent up to now is 57.2 secs Computing kpt #: 111 total cpu time spent up to now is 57.4 secs Computing kpt #: 112 total cpu time spent up to now is 57.6 secs Computing kpt #: 113 total cpu time spent up to now is 57.8 secs Computing kpt #: 114 total cpu time spent up to now is 58.0 secs Computing kpt #: 115 total cpu time spent up to now is 58.2 secs Computing kpt #: 116 total cpu time spent up to now is 58.4 secs Computing kpt #: 117 total cpu time spent up to now is 58.6 secs Computing kpt #: 118 total cpu time spent up to now is 58.8 secs Computing kpt #: 119 total cpu time spent up to now is 58.9 secs Computing kpt #: 120 total cpu time spent up to now is 59.1 secs Computing kpt #: 121 total cpu time spent up to now is 59.3 secs Computing kpt #: 122 total cpu time spent up to now is 59.5 secs Computing kpt #: 123 total cpu time spent up to now is 59.6 secs Computing kpt #: 124 total cpu time spent up to now is 59.8 secs Computing kpt #: 125 total cpu time spent up to now is 59.9 secs Computing kpt #: 126 total cpu time spent up to now is 60.1 secs Computing kpt #: 127 total cpu time spent up to now is 60.2 secs Computing kpt #: 128 total cpu time spent up to now is 60.6 secs Computing kpt #: 129 total cpu time spent up to now is 60.9 secs Computing kpt #: 130 total cpu time spent up to now is 61.2 secs Computing kpt #: 131 total cpu time spent up to now is 61.4 secs Computing kpt #: 132 total cpu time spent up to now is 61.6 secs Computing kpt #: 133 total cpu time spent up to now is 61.8 secs Computing kpt #: 134 total cpu time spent up to now is 61.9 secs Computing kpt #: 135 total cpu time spent up to now is 62.1 secs Computing kpt #: 136 total cpu time spent up to now is 62.2 secs Computing kpt #: 137 total cpu time spent up to now is 62.3 secs Computing kpt #: 138 total cpu time spent up to now is 62.5 secs Computing kpt #: 139 total cpu time spent up to now is 62.7 secs Computing kpt #: 140 total cpu time spent up to now is 62.8 secs Computing kpt #: 141 total cpu time spent up to now is 63.0 secs Computing kpt #: 142 total cpu time spent up to now is 63.1 secs Computing kpt #: 143 total cpu time spent up to now is 63.3 secs Computing kpt #: 144 total cpu time spent up to now is 63.5 secs Computing kpt #: 145 total cpu time spent up to now is 63.7 secs Computing kpt #: 146 total cpu time spent up to now is 63.8 secs Computing kpt #: 147 total cpu time spent up to now is 63.9 secs Computing kpt #: 148 total cpu time spent up to now is 64.0 secs Computing kpt #: 149 total cpu time spent up to now is 64.2 secs Computing kpt #: 150 total cpu time spent up to now is 64.3 secs Computing kpt #: 151 total cpu time spent up to now is 64.4 secs Computing kpt #: 152 total cpu time spent up to now is 64.5 secs Computing kpt #: 153 total cpu time spent up to now is 64.6 secs Computing kpt #: 154 total cpu time spent up to now is 64.8 secs Computing kpt #: 155 total cpu time spent up to now is 64.9 secs Computing kpt #: 156 total cpu time spent up to now is 65.0 secs Computing kpt #: 157 total cpu time spent up to now is 65.1 secs Computing kpt #: 158 total cpu time spent up to now is 65.3 secs Computing kpt #: 159 total cpu time spent up to now is 65.4 secs Computing kpt #: 160 total cpu time spent up to now is 65.6 secs Computing kpt #: 161 total cpu time spent up to now is 65.7 secs Computing kpt #: 162 total cpu time spent up to now is 65.9 secs Computing kpt #: 163 total cpu time spent up to now is 66.0 secs Computing kpt #: 164 total cpu time spent up to now is 66.2 secs Computing kpt #: 165 total cpu time spent up to now is 66.4 secs Computing kpt #: 166 total cpu time spent up to now is 66.5 secs Computing kpt #: 167 total cpu time spent up to now is 66.7 secs Computing kpt #: 168 total cpu time spent up to now is 66.8 secs Computing kpt #: 169 total cpu time spent up to now is 67.1 secs Computing kpt #: 170 total cpu time spent up to now is 67.2 secs Computing kpt #: 171 total cpu time spent up to now is 67.3 secs Computing kpt #: 172 total cpu time spent up to now is 67.4 secs Computing kpt #: 173 total cpu time spent up to now is 67.6 secs Computing kpt #: 174 total cpu time spent up to now is 67.7 secs Computing kpt #: 175 total cpu time spent up to now is 67.8 secs Computing kpt #: 176 total cpu time spent up to now is 67.9 secs Computing kpt #: 177 total cpu time spent up to now is 68.0 secs Computing kpt #: 178 total cpu time spent up to now is 68.1 secs Computing kpt #: 179 total cpu time spent up to now is 68.2 secs Computing kpt #: 180 total cpu time spent up to now is 68.3 secs Computing kpt #: 181 total cpu time spent up to now is 68.5 secs Computing kpt #: 182 total cpu time spent up to now is 68.6 secs Computing kpt #: 183 total cpu time spent up to now is 68.7 secs Computing kpt #: 184 total cpu time spent up to now is 68.8 secs Computing kpt #: 185 total cpu time spent up to now is 68.9 secs Computing kpt #: 186 total cpu time spent up to now is 69.0 secs Computing kpt #: 187 total cpu time spent up to now is 69.1 secs Computing kpt #: 188 total cpu time spent up to now is 69.2 secs Computing kpt #: 189 total cpu time spent up to now is 69.3 secs Computing kpt #: 190 total cpu time spent up to now is 69.5 secs Computing kpt #: 191 total cpu time spent up to now is 69.6 secs Computing kpt #: 192 total cpu time spent up to now is 69.7 secs Computing kpt #: 193 total cpu time spent up to now is 69.8 secs Computing kpt #: 194 total cpu time spent up to now is 69.9 secs Computing kpt #: 195 total cpu time spent up to now is 70.0 secs Computing kpt #: 196 total cpu time spent up to now is 70.1 secs Computing kpt #: 197 total cpu time spent up to now is 70.2 secs Computing kpt #: 198 total cpu time spent up to now is 70.3 secs Computing kpt #: 199 total cpu time spent up to now is 70.5 secs Computing kpt #: 200 total cpu time spent up to now is 70.6 secs Computing kpt #: 201 total cpu time spent up to now is 70.7 secs Computing kpt #: 202 total cpu time spent up to now is 70.8 secs Computing kpt #: 203 total cpu time spent up to now is 71.0 secs Computing kpt #: 204 total cpu time spent up to now is 71.1 secs Computing kpt #: 205 total cpu time spent up to now is 71.3 secs Computing kpt #: 206 total cpu time spent up to now is 71.5 secs Computing kpt #: 207 total cpu time spent up to now is 71.6 secs Computing kpt #: 208 total cpu time spent up to now is 71.9 secs Computing kpt #: 209 total cpu time spent up to now is 72.0 secs Computing kpt #: 210 total cpu time spent up to now is 72.2 secs Computing kpt #: 211 total cpu time spent up to now is 72.3 secs Computing kpt #: 212 total cpu time spent up to now is 72.4 secs Computing kpt #: 213 total cpu time spent up to now is 72.6 secs Computing kpt #: 214 total cpu time spent up to now is 72.8 secs Computing kpt #: 215 total cpu time spent up to now is 72.9 secs Computing kpt #: 216 total cpu time spent up to now is 73.1 secs Computing kpt #: 217 total cpu time spent up to now is 73.2 secs Computing kpt #: 218 total cpu time spent up to now is 73.4 secs Computing kpt #: 219 total cpu time spent up to now is 73.5 secs Computing kpt #: 220 total cpu time spent up to now is 73.7 secs Computing kpt #: 221 total cpu time spent up to now is 73.8 secs Computing kpt #: 222 total cpu time spent up to now is 73.9 secs Computing kpt #: 223 total cpu time spent up to now is 74.1 secs Computing kpt #: 224 total cpu time spent up to now is 74.2 secs Computing kpt #: 225 total cpu time spent up to now is 74.3 secs Computing kpt #: 226 total cpu time spent up to now is 74.4 secs Computing kpt #: 227 total cpu time spent up to now is 74.6 secs Computing kpt #: 228 total cpu time spent up to now is 74.7 secs Computing kpt #: 229 total cpu time spent up to now is 74.8 secs Computing kpt #: 230 total cpu time spent up to now is 74.9 secs Computing kpt #: 231 total cpu time spent up to now is 75.1 secs Computing kpt #: 232 total cpu time spent up to now is 75.2 secs Computing kpt #: 233 total cpu time spent up to now is 75.3 secs Computing kpt #: 234 total cpu time spent up to now is 75.4 secs Computing kpt #: 235 total cpu time spent up to now is 75.6 secs Computing kpt #: 236 total cpu time spent up to now is 75.7 secs Computing kpt #: 237 total cpu time spent up to now is 75.8 secs Computing kpt #: 238 total cpu time spent up to now is 75.9 secs Computing kpt #: 239 total cpu time spent up to now is 76.1 secs Computing kpt #: 240 total cpu time spent up to now is 76.2 secs Computing kpt #: 241 total cpu time spent up to now is 76.3 secs Computing kpt #: 242 total cpu time spent up to now is 76.5 secs Computing kpt #: 243 total cpu time spent up to now is 76.6 secs Computing kpt #: 244 total cpu time spent up to now is 76.7 secs Computing kpt #: 245 total cpu time spent up to now is 76.9 secs Computing kpt #: 246 total cpu time spent up to now is 77.1 secs Computing kpt #: 247 total cpu time spent up to now is 77.2 secs Computing kpt #: 248 total cpu time spent up to now is 77.4 secs Computing kpt #: 249 total cpu time spent up to now is 77.6 secs Computing kpt #: 250 total cpu time spent up to now is 77.7 secs Computing kpt #: 251 total cpu time spent up to now is 77.9 secs Computing kpt #: 252 total cpu time spent up to now is 78.1 secs Computing kpt #: 253 total cpu time spent up to now is 78.2 secs Computing kpt #: 254 total cpu time spent up to now is 78.4 secs Computing kpt #: 255 total cpu time spent up to now is 78.6 secs Computing kpt #: 256 total cpu time spent up to now is 78.8 secs Computing kpt #: 257 total cpu time spent up to now is 79.0 secs Computing kpt #: 258 total cpu time spent up to now is 79.3 secs Computing kpt #: 259 total cpu time spent up to now is 79.7 secs Computing kpt #: 260 total cpu time spent up to now is 79.9 secs Computing kpt #: 261 total cpu time spent up to now is 80.1 secs Computing kpt #: 262 total cpu time spent up to now is 80.3 secs Computing kpt #: 263 total cpu time spent up to now is 80.5 secs Computing kpt #: 264 total cpu time spent up to now is 80.7 secs Computing kpt #: 265 total cpu time spent up to now is 80.9 secs Computing kpt #: 266 total cpu time spent up to now is 81.1 secs Computing kpt #: 267 total cpu time spent up to now is 81.3 secs Computing kpt #: 268 total cpu time spent up to now is 81.4 secs Computing kpt #: 269 total cpu time spent up to now is 81.6 secs Computing kpt #: 270 total cpu time spent up to now is 81.8 secs Computing kpt #: 271 total cpu time spent up to now is 82.0 secs Computing kpt #: 272 total cpu time spent up to now is 82.1 secs Computing kpt #: 273 total cpu time spent up to now is 82.3 secs Computing kpt #: 274 total cpu time spent up to now is 82.6 secs Computing kpt #: 275 total cpu time spent up to now is 82.8 secs Computing kpt #: 276 total cpu time spent up to now is 83.0 secs Computing kpt #: 277 total cpu time spent up to now is 83.3 secs Computing kpt #: 278 total cpu time spent up to now is 83.6 secs Computing kpt #: 279 total cpu time spent up to now is 83.8 secs Computing kpt #: 280 total cpu time spent up to now is 84.0 secs Computing kpt #: 281 total cpu time spent up to now is 84.2 secs Computing kpt #: 282 total cpu time spent up to now is 84.5 secs Computing kpt #: 283 total cpu time spent up to now is 85.1 secs Computing kpt #: 284 total cpu time spent up to now is 85.4 secs Computing kpt #: 285 total cpu time spent up to now is 85.7 secs Computing kpt #: 286 total cpu time spent up to now is 85.9 secs Computing kpt #: 287 total cpu time spent up to now is 86.1 secs Computing kpt #: 288 total cpu time spent up to now is 86.3 secs Computing kpt #: 289 total cpu time spent up to now is 86.5 secs Computing kpt #: 290 total cpu time spent up to now is 86.6 secs Computing kpt #: 291 total cpu time spent up to now is 86.7 secs Computing kpt #: 292 total cpu time spent up to now is 86.9 secs Computing kpt #: 293 total cpu time spent up to now is 87.4 secs Computing kpt #: 294 total cpu time spent up to now is 87.5 secs Computing kpt #: 295 total cpu time spent up to now is 87.6 secs Computing kpt #: 296 total cpu time spent up to now is 87.8 secs Computing kpt #: 297 total cpu time spent up to now is 87.9 secs Computing kpt #: 298 total cpu time spent up to now is 88.0 secs Computing kpt #: 299 total cpu time spent up to now is 88.1 secs Computing kpt #: 300 total cpu time spent up to now is 88.3 secs Computing kpt #: 301 total cpu time spent up to now is 88.4 secs Computing kpt #: 302 total cpu time spent up to now is 88.6 secs Computing kpt #: 303 total cpu time spent up to now is 88.7 secs Computing kpt #: 304 total cpu time spent up to now is 89.0 secs Computing kpt #: 305 total cpu time spent up to now is 89.2 secs Computing kpt #: 306 total cpu time spent up to now is 89.4 secs Computing kpt #: 307 total cpu time spent up to now is 89.5 secs Computing kpt #: 308 total cpu time spent up to now is 89.7 secs Computing kpt #: 309 total cpu time spent up to now is 89.9 secs Computing kpt #: 310 total cpu time spent up to now is 90.2 secs Computing kpt #: 311 total cpu time spent up to now is 90.5 secs Computing kpt #: 312 total cpu time spent up to now is 90.8 secs Computing kpt #: 313 total cpu time spent up to now is 91.1 secs Computing kpt #: 314 total cpu time spent up to now is 91.4 secs Computing kpt #: 315 total cpu time spent up to now is 91.7 secs Computing kpt #: 316 total cpu time spent up to now is 92.1 secs Computing kpt #: 317 total cpu time spent up to now is 92.4 secs Computing kpt #: 318 total cpu time spent up to now is 93.0 secs Computing kpt #: 319 total cpu time spent up to now is 93.2 secs Computing kpt #: 320 total cpu time spent up to now is 93.3 secs Computing kpt #: 321 total cpu time spent up to now is 93.5 secs Computing kpt #: 322 total cpu time spent up to now is 93.6 secs Computing kpt #: 323 total cpu time spent up to now is 93.8 secs Computing kpt #: 324 total cpu time spent up to now is 93.9 secs Computing kpt #: 325 total cpu time spent up to now is 94.0 secs Computing kpt #: 326 total cpu time spent up to now is 94.2 secs Computing kpt #: 327 total cpu time spent up to now is 94.3 secs Computing kpt #: 328 total cpu time spent up to now is 94.7 secs Computing kpt #: 329 total cpu time spent up to now is 94.8 secs Computing kpt #: 330 total cpu time spent up to now is 95.0 secs Computing kpt #: 331 total cpu time spent up to now is 95.1 secs Computing kpt #: 332 total cpu time spent up to now is 95.2 secs Computing kpt #: 333 total cpu time spent up to now is 95.4 secs Computing kpt #: 334 total cpu time spent up to now is 95.5 secs Computing kpt #: 335 total cpu time spent up to now is 95.6 secs Computing kpt #: 336 total cpu time spent up to now is 95.7 secs Computing kpt #: 337 total cpu time spent up to now is 95.9 secs Computing kpt #: 338 total cpu time spent up to now is 96.3 secs Computing kpt #: 339 total cpu time spent up to now is 96.4 secs Computing kpt #: 340 total cpu time spent up to now is 96.6 secs Computing kpt #: 341 total cpu time spent up to now is 96.8 secs Computing kpt #: 342 total cpu time spent up to now is 97.0 secs Computing kpt #: 343 total cpu time spent up to now is 97.3 secs Computing kpt #: 344 total cpu time spent up to now is 97.5 secs Computing kpt #: 345 total cpu time spent up to now is 97.9 secs Computing kpt #: 346 total cpu time spent up to now is 98.2 secs Computing kpt #: 347 total cpu time spent up to now is 98.4 secs Computing kpt #: 348 total cpu time spent up to now is 98.5 secs Computing kpt #: 349 total cpu time spent up to now is 98.9 secs Computing kpt #: 350 total cpu time spent up to now is 99.0 secs Computing kpt #: 351 total cpu time spent up to now is 99.2 secs Computing kpt #: 352 total cpu time spent up to now is 99.3 secs Computing kpt #: 353 total cpu time spent up to now is 99.4 secs Computing kpt #: 354 total cpu time spent up to now is 99.6 secs Computing kpt #: 355 total cpu time spent up to now is 99.7 secs Computing kpt #: 356 total cpu time spent up to now is 99.8 secs Computing kpt #: 357 total cpu time spent up to now is 100.3 secs Computing kpt #: 358 total cpu time spent up to now is 100.4 secs Computing kpt #: 359 total cpu time spent up to now is 100.5 secs Computing kpt #: 360 total cpu time spent up to now is 100.7 secs Computing kpt #: 361 total cpu time spent up to now is 100.8 secs Computing kpt #: 362 total cpu time spent up to now is 101.0 secs Computing kpt #: 363 total cpu time spent up to now is 101.1 secs Computing kpt #: 364 total cpu time spent up to now is 101.3 secs Computing kpt #: 365 total cpu time spent up to now is 101.4 secs Computing kpt #: 366 total cpu time spent up to now is 101.6 secs Computing kpt #: 367 total cpu time spent up to now is 101.7 secs Computing kpt #: 368 total cpu time spent up to now is 101.8 secs Computing kpt #: 369 total cpu time spent up to now is 102.0 secs Computing kpt #: 370 total cpu time spent up to now is 102.1 secs Computing kpt #: 371 total cpu time spent up to now is 102.3 secs Computing kpt #: 372 total cpu time spent up to now is 102.5 secs Computing kpt #: 373 total cpu time spent up to now is 102.9 secs Computing kpt #: 374 total cpu time spent up to now is 104.3 secs Computing kpt #: 375 total cpu time spent up to now is 104.6 secs Computing kpt #: 376 total cpu time spent up to now is 104.8 secs Computing kpt #: 377 total cpu time spent up to now is 105.1 secs Computing kpt #: 378 total cpu time spent up to now is 105.4 secs Computing kpt #: 379 total cpu time spent up to now is 105.6 secs Computing kpt #: 380 total cpu time spent up to now is 105.9 secs Computing kpt #: 381 total cpu time spent up to now is 106.4 secs Computing kpt #: 382 total cpu time spent up to now is 106.7 secs Computing kpt #: 383 total cpu time spent up to now is 106.9 secs Computing kpt #: 384 total cpu time spent up to now is 107.2 secs Computing kpt #: 385 total cpu time spent up to now is 107.3 secs Computing kpt #: 386 total cpu time spent up to now is 107.5 secs Computing kpt #: 387 total cpu time spent up to now is 107.7 secs Computing kpt #: 388 total cpu time spent up to now is 107.8 secs Computing kpt #: 389 total cpu time spent up to now is 108.0 secs Computing kpt #: 390 total cpu time spent up to now is 108.2 secs Computing kpt #: 391 total cpu time spent up to now is 108.3 secs Computing kpt #: 392 total cpu time spent up to now is 108.5 secs Computing kpt #: 393 total cpu time spent up to now is 108.7 secs Computing kpt #: 394 total cpu time spent up to now is 108.8 secs Computing kpt #: 395 total cpu time spent up to now is 109.0 secs Computing kpt #: 396 total cpu time spent up to now is 109.2 secs Computing kpt #: 397 total cpu time spent up to now is 109.5 secs Computing kpt #: 398 total cpu time spent up to now is 109.7 secs Computing kpt #: 399 total cpu time spent up to now is 109.9 secs ethr = 1.25E-10, avg # of iterations = 17.2 total cpu time spent up to now is 110.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -5.8716 -5.8716 7.3663 7.3663 7.7203 7.7203 7.7203 7.7203 10.2054 10.2054 10.2213 10.2213 10.8070 10.8070 10.8070 10.8070 k = 0.0083-0.0048 0.0068 ( 1219 PWs) bands (ev): -5.8703 -5.8703 7.3587 7.3587 7.7120 7.7120 7.7142 7.7142 10.2095 10.2095 10.2282 10.2282 10.8071 10.8071 10.8146 10.8146 k = 0.0167-0.0096 0.0136 ( 1227 PWs) bands (ev): -5.8663 -5.8663 7.3362 7.3362 7.6873 7.6873 7.6960 7.6960 10.2209 10.2209 10.2488 10.2488 10.8082 10.8082 10.8370 10.8370 k = 0.0250-0.0144 0.0204 ( 1227 PWs) bands (ev): -5.8596 -5.8596 7.2995 7.2995 7.6474 7.6474 7.6662 7.6662 10.2370 10.2370 10.2825 10.2825 10.8121 10.8121 10.8738 10.8738 k = 0.0333-0.0192 0.0272 ( 1211 PWs) bands (ev): -5.8502 -5.8502 7.2495 7.2495 7.5935 7.5935 7.6256 7.6256 10.2535 10.2535 10.3282 10.3282 10.8220 10.8220 10.9240 10.9240 k = 0.0417-0.0241 0.0340 ( 1211 PWs) bands (ev): -5.8382 -5.8382 7.1874 7.1874 7.5275 7.5275 7.5752 7.5752 10.2652 10.2652 10.3846 10.3846 10.8420 10.8420 10.9866 10.9866 k = 0.0500-0.0289 0.0408 ( 1203 PWs) bands (ev): -5.8235 -5.8235 7.1143 7.1143 7.4510 7.4510 7.5161 7.5161 10.2675 10.2675 10.4504 10.4504 10.8758 10.8758 11.0604 11.0604 k = 0.0583-0.0337 0.0476 ( 1203 PWs) bands (ev): -5.8062 -5.8062 7.0314 7.0314 7.3661 7.3661 7.4494 7.4494 10.2576 10.2576 10.5236 10.5236 10.9252 10.9252 11.1442 11.1442 k = 0.0667-0.0385 0.0544 ( 1203 PWs) bands (ev): -5.7862 -5.7862 6.9396 6.9396 7.2744 7.2744 7.3762 7.3762 10.2350 10.2350 10.6028 10.6028 10.9900 10.9900 11.2367 11.2367 k = 0.0750-0.0433 0.0612 ( 1199 PWs) bands (ev): -5.7635 -5.7635 6.8400 6.8400 7.1775 7.1775 7.2977 7.2977 10.2013 10.2013 10.6861 10.6861 11.0683 11.0683 11.3369 11.3369 k = 0.0833-0.0481 0.0680 ( 1199 PWs) bands (ev): -5.7382 -5.7382 6.7331 6.7331 7.0768 7.0768 7.2147 7.2147 10.1585 10.1585 10.7718 10.7718 11.1580 11.1580 11.4438 11.4438 k = 0.0917-0.0529 0.0748 ( 1199 PWs) bands (ev): -5.7102 -5.7102 6.6196 6.6196 6.9736 6.9736 7.1281 7.1281 10.1084 10.1084 10.8583 10.8583 11.2569 11.2569 11.5565 11.5565 k = 0.1000-0.0577 0.0816 ( 1195 PWs) bands (ev): -5.6795 -5.6795 6.5001 6.5001 6.8688 6.8688 7.0388 7.0388 10.0530 10.0530 10.9440 10.9440 11.3633 11.3633 11.6743 11.6743 k = 0.1083-0.0625 0.0885 ( 1195 PWs) bands (ev): -5.6463 -5.6463 6.3751 6.3751 6.7632 6.7632 6.9473 6.9473 9.9934 9.9934 11.0273 11.0273 11.4761 11.4761 11.7963 11.7963 k = 0.1167-0.0674 0.0953 ( 1195 PWs) bands (ev): -5.6104 -5.6104 6.2451 6.2451 6.6576 6.6576 6.8542 6.8542 9.9307 9.9307 11.1067 11.1067 11.5942 11.5942 11.9221 11.9221 k = 0.1250-0.0722 0.1021 ( 1187 PWs) bands (ev): -5.5718 -5.5718 6.1106 6.1106 6.5522 6.5522 6.7602 6.7602 9.8659 9.8659 11.1808 11.1808 11.7169 11.7169 12.0512 12.0512 k = 0.1333-0.0770 0.1089 ( 1187 PWs) bands (ev): -5.5307 -5.5307 5.9721 5.9721 6.4476 6.4476 6.6655 6.6655 9.7997 9.7997 11.2480 11.2480 11.8433 11.8433 12.1830 12.1830 k = 0.1417-0.0818 0.1157 ( 1187 PWs) bands (ev): -5.4869 -5.4869 5.8300 5.8300 6.3440 6.3440 6.5705 6.5705 9.7326 9.7326 11.3071 11.3071 11.9731 11.9731 12.3171 12.3171 k = 0.1500-0.0866 0.1225 ( 1187 PWs) bands (ev): -5.4405 -5.4405 5.6847 5.6847 6.2415 6.2415 6.4757 6.4757 9.6651 9.6651 11.3567 11.3567 12.1058 12.1058 12.4533 12.4533 k = 0.1583-0.0914 0.1293 ( 1187 PWs) bands (ev): -5.3916 -5.3916 5.5365 5.5365 6.1403 6.1403 6.3812 6.3812 9.5976 9.5976 11.3955 11.3955 12.2408 12.2408 12.5912 12.5912 k = 0.1667-0.0962 0.1361 ( 1179 PWs) bands (ev): -5.3400 -5.3400 5.3857 5.3857 6.0405 6.0405 6.2874 6.2874 9.5306 9.5306 11.4225 11.4225 12.3779 12.3779 12.7306 12.7306 k = 0.1750-0.1010 0.1429 ( 1179 PWs) bands (ev): -5.2858 -5.2858 5.2328 5.2328 5.9424 5.9424 6.1944 6.1944 9.4642 9.4642 11.4369 11.4369 12.5168 12.5168 12.8712 12.8712 k = 0.1833-0.1058 0.1497 ( 1179 PWs) bands (ev): -5.2291 -5.2291 5.0778 5.0778 5.8459 5.8459 6.1025 6.1025 9.3987 9.3987 11.4381 11.4381 12.6571 12.6571 13.0128 13.0128 k = 0.1917-0.1107 0.1565 ( 1171 PWs) bands (ev): -5.1699 -5.1699 4.9211 4.9211 5.7511 5.7511 6.0118 6.0118 9.3344 9.3344 11.4261 11.4261 12.7986 12.7986 13.1552 13.1552 k = 0.2000-0.1155 0.1633 ( 1170 PWs) bands (ev): -5.1080 -5.1080 4.7627 4.7627 5.6582 5.6582 5.9224 5.9224 9.2715 9.2715 11.4010 11.4010 12.9410 12.9410 13.2982 13.2982 k = 0.2083-0.1203 0.1701 ( 1182 PWs) bands (ev): -5.0437 -5.0437 4.6030 4.6030 5.5672 5.5672 5.8345 5.8345 9.2101 9.2101 11.3636 11.3636 13.0842 13.0842 13.4417 13.4417 k = 0.2167-0.1251 0.1769 ( 1182 PWs) bands (ev): -4.9769 -4.9769 4.4421 4.4421 5.4781 5.4781 5.7483 5.7483 9.1503 9.1503 11.3147 11.3147 13.2281 13.2281 13.5856 13.5856 k = 0.2250-0.1299 0.1837 ( 1182 PWs) bands (ev): -4.9075 -4.9075 4.2802 4.2802 5.3911 5.3911 5.6638 5.6638 9.0923 9.0923 11.2557 11.2557 13.3723 13.3723 13.7297 13.7297 k = 0.2333-0.1347 0.1905 ( 1182 PWs) bands (ev): -4.8357 -4.8357 4.1173 4.1173 5.3062 5.3062 5.5811 5.5811 9.0362 9.0362 11.1877 11.1877 13.5168 13.5168 13.8738 13.8738 k = 0.2417-0.1395 0.1973 ( 1174 PWs) bands (ev): -4.7614 -4.7614 3.9537 3.9537 5.2234 5.2234 5.5003 5.5003 8.9821 8.9821 11.1123 11.1123 13.6614 13.6614 14.0179 14.0179 k = 0.2500-0.1443 0.2041 ( 1174 PWs) bands (ev): -4.6847 -4.6847 3.7894 3.7894 5.1428 5.1428 5.4215 5.4215 8.9301 8.9301 11.0308 11.0308 13.8060 13.8060 14.1619 14.1619 k = 0.2583-0.1491 0.2109 ( 1174 PWs) bands (ev): -4.6056 -4.6056 3.6246 3.6246 5.0645 5.0645 5.3448 5.3448 8.8802 8.8802 10.9445 10.9445 13.9504 13.9504 14.3055 14.3055 k = 0.2667-0.1540 0.2177 ( 1182 PWs) bands (ev): -4.5241 -4.5241 3.4594 3.4594 4.9885 4.9885 5.2702 5.2702 8.8324 8.8324 10.8545 10.8545 14.0946 14.0946 14.4488 14.4488 k = 0.2750-0.1588 0.2245 ( 1182 PWs) bands (ev): -4.4403 -4.4403 3.2939 3.2939 4.9149 4.9149 5.1978 5.1978 8.7869 8.7869 10.7620 10.7620 14.2383 14.2383 14.5916 14.5916 k = 0.2833-0.1636 0.2313 ( 1182 PWs) bands (ev): -4.3541 -4.3541 3.1283 3.1283 4.8436 4.8436 5.1277 5.1277 8.7437 8.7437 10.6679 10.6679 14.3815 14.3815 14.7338 14.7338 k = 0.2917-0.1684 0.2381 ( 1182 PWs) bands (ev): -4.2657 -4.2657 2.9626 2.9626 4.7747 4.7747 5.0599 5.0599 8.7029 8.7029 10.5729 10.5729 14.5240 14.5240 14.8753 14.8753 k = 0.3000-0.1732 0.2449 ( 1182 PWs) bands (ev): -4.1750 -4.1750 2.7971 2.7971 4.7083 4.7083 4.9944 4.9944 8.6644 8.6644 10.4778 10.4778 14.6656 14.6656 15.0158 15.0158 k = 0.3083-0.1780 0.2518 ( 1170 PWs) bands (ev): -4.0821 -4.0821 2.6318 2.6318 4.6443 4.6443 4.9313 4.9313 8.6282 8.6282 10.3833 10.3833 14.8062 14.8062 15.1553 15.1553 k = 0.3167-0.1828 0.2586 ( 1174 PWs) bands (ev): -3.9871 -3.9871 2.4668 2.4668 4.5829 4.5829 4.8706 4.8706 8.5945 8.5945 10.2897 10.2897 14.9457 14.9457 15.2936 15.2936 k = 0.3250-0.1876 0.2654 ( 1174 PWs) bands (ev): -3.8900 -3.8900 2.3023 2.3023 4.5241 4.5241 4.8124 4.8124 8.5631 8.5631 10.1976 10.1976 15.0838 15.0838 15.4306 15.4306 k = 0.3333-0.1925 0.2722 ( 1174 PWs) bands (ev): -3.7908 -3.7908 2.1384 2.1384 4.4678 4.4678 4.7568 4.7568 8.5342 8.5342 10.1073 10.1073 15.2203 15.2203 15.5659 15.5659 k = 0.3417-0.1973 0.2790 ( 1174 PWs) bands (ev): -3.6898 -3.6898 1.9753 1.9753 4.4141 4.4141 4.7036 4.7036 8.5076 8.5076 10.0193 10.0193 15.3550 15.3550 15.6995 15.6995 k = 0.3500-0.2021 0.2858 ( 1174 PWs) bands (ev): -3.5869 -3.5869 1.8131 1.8131 4.3630 4.3630 4.6530 4.6530 8.4835 8.4835 9.9336 9.9336 15.4876 15.4876 15.8309 15.8309 k = 0.3583-0.2069 0.2926 ( 1174 PWs) bands (ev): -3.4822 -3.4822 1.6520 1.6520 4.3146 4.3146 4.6051 4.6051 8.4617 8.4617 9.8508 9.8508 15.6179 15.6179 15.9600 15.9600 k = 0.3667-0.2117 0.2994 ( 1182 PWs) bands (ev): -3.3759 -3.3759 1.4921 1.4921 4.2688 4.2688 4.5597 4.5597 8.4422 8.4422 9.7708 9.7708 15.7454 15.7454 16.0864 16.0864 k = 0.3750-0.2165 0.3062 ( 1182 PWs) bands (ev): -3.2682 -3.2682 1.3338 1.3338 4.2257 4.2257 4.5170 4.5170 8.4251 8.4251 9.6941 9.6941 15.8698 15.8698 16.2097 16.2097 k = 0.3833-0.2213 0.3130 ( 1182 PWs) bands (ev): -3.1592 -3.1592 1.1771 1.1771 4.1853 4.1853 4.4769 4.4769 8.4102 8.4102 9.6206 9.6206 15.9907 15.9907 16.3295 16.3295 k = 0.3917-0.2261 0.3198 ( 1190 PWs) bands (ev): -3.0492 -3.0492 1.0225 1.0225 4.1477 4.1477 4.4395 4.4395 8.3975 8.3975 9.5507 9.5507 16.1077 16.1077 16.4454 16.4454 k = 0.4000-0.2309 0.3266 ( 1190 PWs) bands (ev): -2.9383 -2.9383 0.8702 0.8702 4.1128 4.1128 4.4049 4.4049 8.3869 8.3869 9.4846 9.4846 16.2202 16.2202 16.5568 16.5568 k = 0.4083-0.2358 0.3334 ( 1178 PWs) bands (ev): -2.8271 -2.8271 0.7207 0.7207 4.0806 4.0806 4.3729 4.3729 8.3783 8.3783 9.4223 9.4223 16.3276 16.3276 16.6631 16.6631 k = 0.4167-0.2406 0.3402 ( 1170 PWs) bands (ev): -2.7159 -2.7159 0.5744 0.5744 4.0511 4.0511 4.3437 4.3437 8.3715 8.3715 9.3642 9.3642 16.4293 16.4293 16.7638 16.7638 k = 0.4250-0.2454 0.3470 ( 1170 PWs) bands (ev): -2.6054 -2.6054 0.4320 0.4320 4.0245 4.0245 4.3172 4.3172 8.3665 8.3665 9.3104 9.3104 16.5246 16.5246 16.8581 16.8581 k = 0.4333-0.2502 0.3538 ( 1170 PWs) bands (ev): -2.4963 -2.4963 0.2943 0.2943 4.0006 4.0006 4.2935 4.2935 8.3630 8.3630 9.2611 9.2611 16.6128 16.6128 16.9453 16.9453 k = 0.4417-0.2550 0.3606 ( 1170 PWs) bands (ev): -2.3898 -2.3898 0.1624 0.1624 3.9795 3.9795 4.2725 4.2725 8.3608 8.3608 9.2166 9.2166 16.6932 16.6932 17.0248 17.0248 k = 0.4500-0.2598 0.3674 ( 1162 PWs) bands (ev): -2.2873 -2.2873 0.0379 0.0379 3.9612 3.9612 4.2543 4.2543 8.3598 8.3598 9.1772 9.1772 16.7650 16.7650 17.0957 17.0957 k = 0.4583-0.2646 0.3742 ( 1162 PWs) bands (ev): -2.1908 -2.1908 -0.0773 -0.0773 3.9457 3.9457 4.2389 4.2389 8.3596 8.3596 9.1431 9.1431 16.8273 16.8273 17.1572 17.1572 k = 0.4667-0.2694 0.3810 ( 1162 PWs) bands (ev): -2.1030 -2.1030 -0.1804 -0.1804 3.9331 3.9331 4.2263 4.2263 8.3599 8.3599 9.1147 9.1147 16.8795 16.8795 17.2087 17.2087 k = 0.4750-0.2742 0.3878 ( 1162 PWs) bands (ev): -2.0274 -2.0274 -0.2679 -0.2679 3.9232 3.9232 4.2165 4.2165 8.3605 8.3605 9.0922 9.0922 16.9210 16.9210 17.2495 17.2495 k = 0.4833-0.2791 0.3946 ( 1162 PWs) bands (ev): -1.9684 -1.9684 -0.3355 -0.3355 3.9161 3.9161 4.2095 4.2095 8.3612 8.3612 9.0759 9.0759 16.9510 16.9510 17.2791 17.2791 k = 0.4917-0.2839 0.4014 ( 1162 PWs) bands (ev): -1.9305 -1.9305 -0.3785 -0.3785 3.9119 3.9119 4.2053 4.2053 8.3617 8.3617 9.0660 9.0660 16.9692 16.9692 17.2970 17.2970 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -1.9174 -1.9174 -0.3934 -0.3934 3.9105 3.9105 4.2039 4.2039 8.3619 8.3619 9.0627 9.0627 16.9753 16.9753 17.3030 17.3030 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -1.9174 -1.9174 -0.3934 -0.3934 3.9105 3.9105 4.2039 4.2039 8.3619 8.3619 9.0627 9.0627 16.9753 16.9753 17.3030 17.3030 k = 0.5000-0.2791 0.4151 ( 1162 PWs) bands (ev): -1.9170 -1.9170 -0.3956 -0.3897 3.8984 3.9157 4.2000 4.2004 8.3632 8.3743 9.0689 9.0694 16.9580 16.9797 17.2916 17.2973 k = 0.5000-0.2694 0.4219 ( 1162 PWs) bands (ev): -1.9160 -1.9160 -0.3963 -0.3845 3.8794 3.9140 4.1887 4.1897 8.3783 8.4003 9.0879 9.0888 16.9275 16.9711 17.2648 17.2747 k = 0.5000-0.2598 0.4287 ( 1162 PWs) bands (ev): -1.9143 -1.9143 -0.3955 -0.3778 3.8538 3.9057 4.1703 4.1722 8.4070 8.4395 9.1196 9.1210 16.8836 16.9494 17.2244 17.2364 k = 0.5000-0.2502 0.4355 ( 1164 PWs) bands (ev): -1.9120 -1.9120 -0.3933 -0.3696 3.8218 3.8911 4.1450 4.1483 8.4489 8.4914 9.1635 9.1654 16.8259 16.9144 17.1723 17.1839 k = 0.5000-0.2406 0.4423 ( 1168 PWs) bands (ev): -1.9091 -1.9090 -0.3896 -0.3600 3.7839 3.8705 4.1133 4.1187 8.5035 8.5554 9.2194 9.2217 16.7542 16.8654 17.1101 17.1189 k = 0.5000-0.2309 0.4491 ( 1172 PWs) bands (ev): -1.9055 -1.9054 -0.3846 -0.3490 3.7407 3.8445 4.0760 4.0839 8.5701 8.6307 9.2867 9.2895 16.6683 16.8020 17.0388 17.0427 k = 0.5000-0.2213 0.4559 ( 1166 PWs) bands (ev): -1.9014 -1.9013 -0.3783 -0.3365 3.6926 3.8136 4.0338 4.0449 8.6481 8.7167 9.3648 9.3682 16.5685 16.7238 16.9568 16.9589 k = 0.5000-0.2117 0.4627 ( 1170 PWs) bands (ev): -1.8967 -1.8966 -0.3708 -0.3228 3.6403 3.7785 3.9874 4.0022 8.7367 8.8125 9.4532 9.4571 16.4556 16.6303 16.8626 16.8710 k = 0.5000-0.2021 0.4695 ( 1166 PWs) bands (ev): -1.8916 -1.8915 -0.3621 -0.3079 3.5846 3.7396 3.9376 3.9566 8.8352 8.9174 9.5512 9.5556 16.3304 16.5220 16.7610 16.7751 k = 0.5000-0.1925 0.4763 ( 1170 PWs) bands (ev): -1.8860 -1.8859 -0.3523 -0.2918 3.5260 3.6976 3.8853 3.9089 8.9427 9.0305 9.6582 9.6632 16.1942 16.3997 16.6525 16.6712 k = 0.5000-0.1828 0.4831 ( 1166 PWs) bands (ev): -1.8801 -1.8799 -0.3415 -0.2746 3.4652 3.6531 3.8313 3.8596 9.0585 9.1513 9.7737 9.7791 16.0481 16.2648 16.5371 16.5593 k = 0.5000-0.1732 0.4899 ( 1164 PWs) bands (ev): -1.8738 -1.8736 -0.3298 -0.2565 3.4029 3.6066 3.7763 3.8095 9.1820 9.2789 9.8968 9.9027 15.8934 16.1190 16.4146 16.4395 k = 0.5000-0.1636 0.4967 ( 1172 PWs) bands (ev): -1.8672 -1.8670 -0.3174 -0.2376 3.3397 3.5587 3.7211 3.7590 9.3123 9.4127 10.0271 10.0334 15.7311 15.9639 16.2849 16.3120 k = 0.5000-0.1540 0.5035 ( 1172 PWs) bands (ev): -1.8605 -1.8603 -0.3043 -0.2180 3.2763 3.5098 3.6664 3.7088 9.4490 9.5521 10.1640 10.1706 15.5625 15.8011 16.1482 16.1770 k = 0.5000-0.1443 0.5103 ( 1172 PWs) bands (ev): -1.8536 -1.8534 -0.2907 -0.1979 3.2132 3.4605 3.6128 3.6593 9.5913 9.6966 10.3068 10.3136 15.3884 15.6320 16.0046 16.0349 k = 0.5000-0.1347 0.5171 ( 1176 PWs) bands (ev): -1.8467 -1.8465 -0.2768 -0.1774 3.1509 3.4112 3.5608 3.6111 9.7387 9.8454 10.4549 10.4619 15.2100 15.4578 15.8547 15.8863 k = 0.5000-0.1251 0.5239 ( 1176 PWs) bands (ev): -1.8399 -1.8396 -0.2627 -0.1568 3.0901 3.3624 3.5109 3.5644 9.8907 9.9980 10.6078 10.6149 15.0279 15.2797 15.6989 15.7319 k = 0.5000-0.1155 0.5307 ( 1176 PWs) bands (ev): -1.8331 -1.8329 -0.2486 -0.1362 3.0312 3.3147 3.4636 3.5197 10.0465 10.1538 10.7647 10.7718 14.8432 15.0989 15.5381 15.5724 k = 0.5000-0.1058 0.5375 ( 1172 PWs) bands (ev): -1.8265 -1.8263 -0.2346 -0.1159 2.9748 3.2685 3.4191 3.4774 10.2056 10.3121 10.9252 10.9321 14.6567 14.9163 15.3729 15.4086 k = 0.5000-0.0962 0.5443 ( 1174 PWs) bands (ev): -1.8202 -1.8199 -0.2210 -0.0960 2.9213 3.2244 3.3777 3.4377 10.3674 10.4721 11.0883 11.0949 14.4692 14.7331 15.2043 15.2415 k = 0.5000-0.0866 0.5511 ( 1168 PWs) bands (ev): -1.8142 -1.8139 -0.2080 -0.0770 2.8711 3.1828 3.3397 3.4010 10.5311 10.6330 11.2532 11.2594 14.2816 14.5506 15.0335 15.0723 k = 0.5000-0.0770 0.5579 ( 1168 PWs) bands (ev): -1.8086 -1.8083 -0.1956 -0.0590 2.8249 3.1443 3.3052 3.3675 10.6958 10.7937 11.4189 11.4244 14.0951 14.3699 14.8618 14.9024 k = 0.5000-0.0674 0.5647 ( 1172 PWs) bands (ev): -1.8035 -1.8032 -0.1842 -0.0422 2.7828 3.1092 3.2744 3.3374 10.8602 10.9527 11.5840 11.5885 13.9109 14.1929 14.6907 14.7334 k = 0.5000-0.0577 0.5715 ( 1172 PWs) bands (ev): -1.7989 -1.7987 -0.1739 -0.0271 2.7455 3.0779 3.2474 3.3109 11.0227 11.1080 11.7467 11.7500 13.7307 14.0216 14.5224 14.5675 k = 0.5000-0.0481 0.5784 ( 1168 PWs) bands (ev): -1.7949 -1.7947 -0.1648 -0.0137 2.7132 3.0508 3.2244 3.2882 11.1810 11.2569 11.9042 11.9060 13.5570 13.8590 14.3596 14.4077 k = 0.5000-0.0385 0.5852 ( 1164 PWs) bands (ev): -1.7916 -1.7914 -0.1572 -0.0024 2.6863 3.0283 3.2054 3.2694 11.3313 11.3954 12.0527 12.0529 13.3932 13.7091 14.2066 14.2582 k = 0.5000-0.0289 0.5920 ( 1172 PWs) bands (ev): -1.7890 -1.7887 -0.1511 0.0066 2.6650 3.0104 3.1905 3.2547 11.4678 11.5178 12.1849 12.1861 13.2452 13.5777 14.0694 14.1251 k = 0.5000-0.0192 0.5988 ( 1176 PWs) bands (ev): -1.7871 -1.7868 -0.1466 0.0132 2.6496 2.9976 3.1798 3.2441 11.5813 11.6163 12.2935 12.2957 13.1218 13.4728 13.9571 14.0170 k = 0.5000-0.0096 0.6056 ( 1176 PWs) bands (ev): -1.7859 -1.7857 -0.1439 0.0172 2.6403 2.9898 3.1734 3.2377 11.6590 11.6814 12.3675 12.3696 13.0367 13.4039 13.8815 13.9449 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -1.7855 -1.7853 -0.1430 0.0186 2.6372 2.9872 3.1713 3.2356 11.6871 11.7043 12.3942 12.3960 13.0056 13.3797 13.8545 13.9193 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -1.7855 -1.7853 -0.1430 0.0186 2.6372 2.9872 3.1713 3.2356 11.6871 11.7043 12.3942 12.3960 13.0056 13.3797 13.8545 13.9193 k = 0.4943 0.0098 0.6124 ( 1176 PWs) bands (ev): -1.7877 -1.7875 -0.1419 0.0194 2.6355 2.9822 3.1755 3.2473 11.6694 11.6898 12.3833 12.3853 13.0190 13.3877 13.8698 13.9421 k = 0.4886 0.0197 0.6124 ( 1176 PWs) bands (ev): -1.7937 -1.7936 -0.1389 0.0216 2.6297 2.9672 3.1920 3.2796 11.6136 11.6437 12.3567 12.3599 13.0603 13.4157 13.9150 13.9991 k = 0.4830 0.0295 0.6124 ( 1172 PWs) bands (ev): -1.8032 -1.8027 -0.1348 0.0244 2.6195 2.9443 3.2238 3.3268 11.5199 11.5639 12.3243 12.3316 13.1258 13.4652 13.9850 14.0779 k = 0.4773 0.0394 0.6124 ( 1168 PWs) bands (ev): -1.8152 -1.8143 -0.1301 0.0275 2.6052 2.9168 3.2700 3.3853 11.3948 11.4530 12.2932 12.3067 13.2093 13.5337 14.0735 14.1717 k = 0.4716 0.0492 0.6124 ( 1176 PWs) bands (ev): -1.8291 -1.8278 -0.1252 0.0304 2.5880 2.8873 3.3286 3.4525 11.2471 11.3173 12.2659 12.2861 13.3060 13.6173 14.1750 14.2761 k = 0.4659 0.0590 0.6124 ( 1174 PWs) bands (ev): -1.8445 -1.8427 -0.1206 0.0329 2.5687 2.8574 3.3976 3.5269 11.0848 11.1641 12.2422 12.2688 13.4123 13.7127 14.2855 14.3881 k = 0.4602 0.0689 0.6124 ( 1174 PWs) bands (ev): -1.8607 -1.8584 -0.1163 0.0349 2.5482 2.8280 3.4750 3.6070 10.9142 10.9998 12.2212 12.2534 13.5258 13.8170 14.4021 14.5054 k = 0.4545 0.0787 0.6124 ( 1172 PWs) bands (ev): -1.8773 -1.8745 -0.1126 0.0363 2.5273 2.7996 3.5591 3.6917 10.7399 10.8294 12.2020 12.2391 13.6448 13.9283 14.5227 14.6260 k = 0.4489 0.0886 0.6124 ( 1170 PWs) bands (ev): -1.8940 -1.8908 -0.1095 0.0370 2.5065 2.7725 3.6485 3.7798 10.5652 10.6568 12.1843 12.2257 13.7679 14.0448 14.6452 14.7485 k = 0.4432 0.0984 0.6124 ( 1170 PWs) bands (ev): -1.9104 -1.9068 -0.1071 0.0372 2.4863 2.7471 3.7416 3.8701 10.3928 10.4847 12.1677 12.2128 13.8941 14.1654 14.7681 14.8714 k = 0.4375 0.1083 0.6124 ( 1169 PWs) bands (ev): -1.9263 -1.9223 -0.1054 0.0368 2.4669 2.7233 3.8370 3.9614 10.2247 10.3156 12.1522 12.2005 14.0226 14.2888 14.8900 14.9932 k = 0.4318 0.1181 0.6124 ( 1169 PWs) bands (ev): -1.9414 -1.9372 -0.1041 0.0360 2.4487 2.7014 3.9333 4.0522 10.0630 10.1516 12.1378 12.1888 14.1525 14.4141 15.0093 15.1127 k = 0.4261 0.1279 0.6124 ( 1169 PWs) bands (ev): -1.9555 -1.9510 -0.1034 0.0349 2.4319 2.6814 4.0289 4.1412 9.9094 9.9944 12.1245 12.1779 14.2831 14.5404 15.1246 15.2285 k = 0.4205 0.1378 0.6124 ( 1169 PWs) bands (ev): -1.9686 -1.9638 -0.1031 0.0335 2.4165 2.6634 4.1224 4.2268 9.7656 9.8459 12.1124 12.1678 14.4138 14.6666 15.2342 15.3389 k = 0.4148 0.1476 0.6124 ( 1169 PWs) bands (ev): -1.9803 -1.9754 -0.1031 0.0320 2.4027 2.6474 4.2119 4.3074 9.6335 9.7078 12.1015 12.1587 14.5436 14.7914 15.3364 15.4426 k = 0.4091 0.1575 0.6124 ( 1167 PWs) bands (ev): -1.9908 -1.9857 -0.1032 0.0305 2.3906 2.6335 4.2959 4.3812 9.5148 9.5819 12.0920 12.1506 14.6715 14.9133 15.4292 15.5376 k = 0.4034 0.1673 0.6124 ( 1163 PWs) bands (ev): -1.9997 -1.9945 -0.1035 0.0291 2.3803 2.6217 4.3724 4.4464 9.4115 9.4701 12.0839 12.1436 14.7961 15.0297 15.5106 15.6220 k = 0.3977 0.1771 0.6124 ( 1157 PWs) bands (ev): -2.0071 -2.0018 -0.1039 0.0279 2.3718 2.6120 4.4398 4.5014 9.3251 9.3741 12.0772 12.1378 14.9155 15.1369 15.5788 15.6940 k = 0.3920 0.1870 0.6124 ( 1157 PWs) bands (ev): -2.0129 -2.0076 -0.1042 0.0268 2.3651 2.6044 4.4961 4.5444 9.2575 9.2958 12.0719 12.1332 15.0265 15.2288 15.6326 15.7514 k = 0.3864 0.1968 0.6124 ( 1159 PWs) bands (ev): -2.0171 -2.0117 -0.1045 0.0260 2.3603 2.5990 4.5396 4.5742 9.2098 9.2368 12.0681 12.1300 15.1239 15.2963 15.6725 15.7924 k = 0.3807 0.2067 0.6124 ( 1159 PWs) bands (ev): -2.0197 -2.0142 -0.1047 0.0255 2.3574 2.5957 4.5686 4.5903 9.1829 9.1987 12.0658 12.1280 15.1976 15.3316 15.6993 15.8158 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.3691 0.2131 0.6028 ( 1154 PWs) bands (ev): -2.0564 -2.0499 -0.0677 0.0665 2.3119 2.5545 4.6276 4.6422 9.2230 9.2341 12.2666 12.3237 15.1149 15.2177 15.6392 15.7802 k = 0.3633 0.2097 0.5932 ( 1154 PWs) bands (ev): -2.0978 -2.0902 -0.0273 0.1106 2.2762 2.5226 4.6774 4.6918 9.2723 9.2854 12.4599 12.5107 15.0006 15.0952 15.5766 15.7505 k = 0.3574 0.2064 0.5837 ( 1162 PWs) bands (ev): -2.1446 -2.1361 0.0167 0.1578 2.2493 2.4990 4.7290 4.7433 9.3231 9.3380 12.6418 12.6851 14.8853 14.9725 15.5194 15.7363 k = 0.3516 0.2030 0.5741 ( 1162 PWs) bands (ev): -2.1968 -2.1874 0.0645 0.2083 2.2312 2.4838 4.7824 4.7965 9.3754 9.3921 12.8088 12.8437 14.7691 14.8497 15.4604 15.7276 k = 0.3457 0.1996 0.5645 ( 1162 PWs) bands (ev): -2.2544 -2.2441 0.1161 0.2622 2.2219 2.4767 4.8375 4.8514 9.4290 9.4476 12.9572 12.9832 14.6522 14.7270 15.3873 15.6118 k = 0.3398 0.1962 0.5550 ( 1164 PWs) bands (ev): -2.3169 -2.3059 0.1716 0.3196 2.2211 2.4776 4.8942 4.9080 9.4841 9.5043 13.0835 13.1008 14.5351 14.6048 15.2937 15.4811 k = 0.3340 0.1928 0.5454 ( 1168 PWs) bands (ev): -2.3843 -2.3726 0.2310 0.3806 2.2285 2.4864 4.9525 4.9662 9.5403 9.5622 13.1852 13.1947 14.4178 14.4831 15.1843 15.3496 k = 0.3281 0.1894 0.5358 ( 1170 PWs) bands (ev): -2.4560 -2.4439 0.2944 0.4453 2.2439 2.5026 5.0122 5.0258 9.5978 9.6213 13.2612 13.2645 14.3007 14.3622 15.0659 15.2180 k = 0.3223 0.1861 0.5263 ( 1169 PWs) bands (ev): -2.5317 -2.5194 0.3618 0.5138 2.2668 2.5261 5.0733 5.0869 9.6562 9.6814 13.3114 13.3122 14.1840 14.2422 14.9429 15.0865 k = 0.3164 0.1827 0.5167 ( 1169 PWs) bands (ev): -2.6110 -2.5985 0.4332 0.5861 2.2969 2.5565 5.1357 5.1493 9.7156 9.7423 13.3377 13.3407 14.0680 14.1232 14.8175 14.9556 k = 0.3105 0.1793 0.5071 ( 1169 PWs) bands (ev): -2.6934 -2.6809 0.5084 0.6621 2.3338 2.5934 5.1994 5.2130 9.7758 9.8039 13.3465 13.3499 13.9529 14.0054 14.6910 14.8253 k = 0.3047 0.1759 0.4976 ( 1169 PWs) bands (ev): -2.7786 -2.7662 0.5875 0.7419 2.3772 2.6366 5.2641 5.2778 9.8365 9.8661 13.3409 13.3433 13.8389 13.8889 14.5642 14.6958 k = 0.2988 0.1725 0.4880 ( 1173 PWs) bands (ev): -2.8661 -2.8539 0.6703 0.8254 2.4265 2.6857 5.3300 5.3437 9.8976 9.9286 13.3239 13.3244 13.7265 13.7739 14.4377 14.5673 k = 0.2930 0.1691 0.4784 ( 1173 PWs) bands (ev): -2.9555 -2.9436 0.7569 0.9127 2.4816 2.7404 5.3968 5.4106 9.9589 9.9912 13.2957 13.2982 13.6160 13.6605 14.3118 14.4400 k = 0.2871 0.1658 0.4688 ( 1173 PWs) bands (ev): -3.0464 -3.0348 0.8472 1.0036 2.5421 2.8005 5.4644 5.4783 10.0201 10.0538 13.2590 13.2658 13.5085 13.5492 14.1868 14.3140 k = 0.2812 0.1624 0.4593 ( 1173 PWs) bands (ev): -3.1384 -3.1273 0.9410 1.0981 2.6076 2.8656 5.5328 5.5468 10.0810 10.1159 13.2148 13.2282 13.4056 13.4404 14.0629 14.1893 k = 0.2754 0.1590 0.4497 ( 1171 PWs) bands (ev): -3.2313 -3.2207 1.0384 1.1961 2.6778 2.9355 5.6018 5.6159 10.1413 10.1772 13.1611 13.1857 13.3112 13.3355 13.9405 14.0662 k = 0.2695 0.1556 0.4401 ( 1171 PWs) bands (ev): -3.3247 -3.3146 1.1392 1.2976 2.7526 3.0099 5.6713 5.6856 10.2006 10.2376 13.0933 13.1355 13.2311 13.2387 13.8195 13.9447 k = 0.2637 0.1522 0.4306 ( 1171 PWs) bands (ev): -3.4183 -3.4087 1.2435 1.4026 2.8316 3.0886 5.7413 5.7557 10.2586 10.2965 13.0100 13.0685 13.1603 13.1682 13.7004 13.8249 k = 0.2578 0.1488 0.4210 ( 1171 PWs) bands (ev): -3.5119 -3.5028 1.3510 1.5110 2.9146 3.1714 5.8115 5.8261 10.3148 10.3535 12.9169 12.9813 13.1046 13.1175 13.5832 13.7069 k = 0.2520 0.1455 0.4114 ( 1171 PWs) bands (ev): -3.6052 -3.5966 1.4618 1.6227 3.0014 3.2581 5.8819 5.8966 10.3690 10.4083 12.8196 12.8856 13.0610 13.0741 13.4683 13.5908 k = 0.2461 0.1421 0.4019 ( 1171 PWs) bands (ev): -3.6980 -3.6900 1.5758 1.7376 3.0918 3.3486 5.9523 5.9673 10.4206 10.4605 12.7212 12.7880 13.0232 13.0354 13.3562 13.4766 k = 0.2402 0.1387 0.3923 ( 1171 PWs) bands (ev): -3.7901 -3.7826 1.6930 1.8557 3.1857 3.4426 6.0226 6.0378 10.4692 10.5094 12.6230 12.6909 12.9898 13.0000 13.2478 13.3647 k = 0.2344 0.1353 0.3827 ( 1171 PWs) bands (ev): -3.8813 -3.8744 1.8132 1.9770 3.2828 3.5399 6.0927 6.1081 10.5143 10.5547 12.5256 12.5950 12.9603 12.9652 13.1456 13.2550 k = 0.2285 0.1319 0.3732 ( 1175 PWs) bands (ev): -3.9715 -3.9650 1.9365 2.1013 3.3831 3.6405 6.1624 6.1781 10.5556 10.5960 12.4294 12.5007 12.9239 12.9344 13.0569 13.1480 k = 0.2227 0.1286 0.3636 ( 1171 PWs) bands (ev): -4.0605 -4.0545 2.0628 2.2287 3.4862 3.7441 6.2317 6.2475 10.5925 10.6328 12.3345 12.4082 12.8614 12.9110 12.9966 13.0450 k = 0.2168 0.1252 0.3540 ( 1175 PWs) bands (ev): -4.1481 -4.1426 2.1919 2.3590 3.5922 3.8506 6.3002 6.3164 10.6249 10.6649 12.2411 12.3177 12.7766 12.8828 12.9534 12.9658 k = 0.2109 0.1218 0.3445 ( 1169 PWs) bands (ev): -4.2343 -4.2293 2.3239 2.4922 3.7009 3.9599 6.3680 6.3844 10.6523 10.6920 12.1494 12.2291 12.6831 12.8172 12.9056 12.9509 k = 0.2051 0.1184 0.3349 ( 1169 PWs) bands (ev): -4.3190 -4.3143 2.4587 2.6283 3.8120 4.0719 6.4349 6.4516 10.6747 10.7140 12.0593 12.1426 12.5880 12.7250 12.8909 12.9447 k = 0.1992 0.1150 0.3253 ( 1169 PWs) bands (ev): -4.4019 -4.3977 2.5963 2.7671 3.9255 4.1863 6.5007 6.5177 10.6920 10.7309 11.9710 12.0583 12.4935 12.6300 12.8847 12.9442 k = 0.1934 0.1116 0.3158 ( 1169 PWs) bands (ev): -4.4831 -4.4793 2.7365 2.9086 4.0413 4.3031 6.5654 6.5826 10.7043 10.7428 11.8844 11.9761 12.4006 12.5362 12.8826 12.9480 k = 0.1875 0.1083 0.3062 ( 1171 PWs) bands (ev): -4.5625 -4.5590 2.8792 3.0527 4.1592 4.4221 6.6287 6.6463 10.7116 10.7498 11.7996 11.8961 12.3097 12.4442 12.8831 12.9547 k = 0.1816 0.1049 0.2966 ( 1171 PWs) bands (ev): -4.6400 -4.6368 3.0246 3.1994 4.2791 4.5431 6.6906 6.7085 10.7142 10.7523 11.7166 11.8183 12.2210 12.3544 12.8849 12.9632 k = 0.1758 0.1015 0.2870 ( 1179 PWs) bands (ev): -4.7154 -4.7125 3.1723 3.3485 4.4009 4.6661 6.7510 6.7692 10.7125 10.7507 11.6356 11.7429 12.1347 12.2669 12.8866 12.9719 k = 0.1699 0.0981 0.2775 ( 1175 PWs) bands (ev): -4.7888 -4.7862 3.3225 3.5000 4.5243 4.7908 6.8097 6.8282 10.7068 10.7453 11.5564 11.6697 12.0509 12.1816 12.8869 12.9796 k = 0.1641 0.0947 0.2679 ( 1175 PWs) bands (ev): -4.8601 -4.8578 3.4750 3.6538 4.6492 4.9171 6.8666 6.8855 10.6976 10.7367 11.4791 11.5989 11.9696 12.0988 12.8841 12.9845 k = 0.1582 0.0913 0.2583 ( 1175 PWs) bands (ev): -4.9292 -4.9272 3.6296 3.8098 4.7756 5.0448 6.9217 6.9409 10.6853 10.7252 11.4038 11.5305 11.8909 12.0183 12.8769 12.9851 k = 0.1523 0.0880 0.2488 ( 1181 PWs) bands (ev): -4.9961 -4.9943 3.7864 3.9679 4.9031 5.1737 6.9749 6.9944 10.6703 10.7113 11.3305 11.4645 11.8148 11.9403 12.8635 12.9797 k = 0.1465 0.0846 0.2392 ( 1171 PWs) bands (ev): -5.0608 -5.0592 3.9452 4.1279 5.0317 5.3036 7.0260 7.0459 10.6530 10.6954 11.2592 11.4008 11.7414 11.8647 12.8427 12.9669 k = 0.1406 0.0812 0.2296 ( 1171 PWs) bands (ev): -5.1232 -5.1217 4.1059 4.2898 5.1611 5.4343 7.0751 7.0954 10.6339 10.6778 11.1900 11.3396 11.6706 11.7915 12.8130 12.9451 k = 0.1348 0.0778 0.2201 ( 1173 PWs) bands (ev): -5.1832 -5.1819 4.2683 4.4534 5.2911 5.5655 7.1221 7.1427 10.6132 10.6591 11.1228 11.2808 11.6026 11.7208 12.7732 12.9130 k = 0.1289 0.0744 0.2105 ( 1169 PWs) bands (ev): -5.2409 -5.2398 4.4324 4.6185 5.4216 5.6970 7.1669 7.1879 10.5914 10.6393 11.0579 11.2245 11.5373 11.6525 12.7227 12.8699 k = 0.1230 0.0710 0.2009 ( 1169 PWs) bands (ev): -5.2961 -5.2952 4.5980 4.7850 5.5522 5.8285 7.2095 7.2310 10.5686 10.6188 10.9951 11.1705 11.4747 11.5866 12.6608 12.8149 k = 0.1172 0.0677 0.1914 ( 1175 PWs) bands (ev): -5.3490 -5.3482 4.7649 4.9526 5.6828 5.9596 7.2499 7.2719 10.5453 10.5979 10.9346 11.1190 11.4148 11.5231 12.5875 12.7479 k = 0.1113 0.0643 0.1818 ( 1175 PWs) bands (ev): -5.3994 -5.3987 4.9328 5.1211 5.8129 6.0900 7.2882 7.3107 10.5215 10.5766 10.8766 11.0697 11.3577 11.4619 12.5031 12.6690 k = 0.1055 0.0609 0.1722 ( 1175 PWs) bands (ev): -5.4474 -5.4468 5.1017 5.2903 5.9424 6.2193 7.3243 7.3473 10.4977 10.5551 10.8210 11.0228 11.3033 11.4032 12.4079 12.5787 k = 0.0996 0.0575 0.1627 ( 1175 PWs) bands (ev): -5.4928 -5.4923 5.2711 5.4597 6.0709 6.3471 7.3583 7.3818 10.4738 10.5334 10.7681 10.9780 11.2517 11.3467 12.3031 12.4778 k = 0.0938 0.0541 0.1531 ( 1183 PWs) bands (ev): -5.5358 -5.5353 5.4409 5.6291 6.1980 6.4729 7.3903 7.4143 10.4502 10.5114 10.7181 10.9353 11.2028 11.2926 12.1896 12.3673 k = 0.0879 0.0507 0.1435 ( 1183 PWs) bands (ev): -5.5762 -5.5758 5.6106 5.7980 6.3235 6.5961 7.4202 7.4448 10.4269 10.4892 10.6713 10.8945 11.1568 11.2407 12.0688 12.2484 k = 0.0820 0.0474 0.1340 ( 1183 PWs) bands (ev): -5.6140 -5.6138 5.7799 5.9657 6.4469 6.7161 7.4482 7.4734 10.4042 10.4663 10.6279 10.8552 11.1134 11.1912 11.9424 12.1227 k = 0.0762 0.0440 0.1244 ( 1185 PWs) bands (ev): -5.6494 -5.6491 5.9481 6.1315 6.5680 6.8324 7.4744 7.5002 10.3820 10.4427 10.5883 10.8171 11.0729 11.1439 11.8120 11.9916 k = 0.0703 0.0406 0.1148 ( 1185 PWs) bands (ev): -5.6821 -5.6819 6.1146 6.2945 6.6863 6.9441 7.4989 7.5253 10.3607 10.4182 10.5526 10.7795 11.0351 11.0988 11.6796 11.8568 k = 0.0645 0.0372 0.1053 ( 1189 PWs) bands (ev): -5.7123 -5.7121 6.2786 6.4533 6.8018 7.0506 7.5220 7.5488 10.3401 10.3928 10.5207 10.7417 11.0001 11.0561 11.5476 11.7201 k = 0.0586 0.0338 0.0957 ( 1189 PWs) bands (ev): -5.7398 -5.7397 6.4392 6.6062 6.9146 7.1510 7.5438 7.5710 10.3206 10.3669 10.4921 10.7025 10.9679 11.0158 11.4187 11.5835 k = 0.0527 0.0304 0.0861 ( 1201 PWs) bands (ev): -5.7648 -5.7648 6.5949 6.7507 7.0250 7.2445 7.5648 7.5919 10.3021 10.3410 10.4658 10.6601 10.9385 10.9781 11.2961 11.4494 k = 0.0469 0.0271 0.0765 ( 1201 PWs) bands (ev): -5.7872 -5.7871 6.7439 6.8838 7.1337 7.3303 7.5854 7.6118 10.2848 10.3161 10.4404 10.6127 10.9119 10.9433 11.1837 11.3204 k = 0.0410 0.0237 0.0670 ( 1201 PWs) bands (ev): -5.8069 -5.8069 6.8841 7.0021 7.2413 7.4078 7.6060 7.6308 10.2689 10.2927 10.4143 10.5583 10.8881 10.9116 11.0853 11.1998 k = 0.0352 0.0203 0.0574 ( 1205 PWs) bands (ev): -5.8241 -5.8241 7.0123 7.1031 7.3470 7.4768 7.6272 7.6490 10.2544 10.2716 10.3859 10.4965 10.8673 10.8836 11.0036 11.0910 k = 0.0293 0.0169 0.0478 ( 1205 PWs) bands (ev): -5.8386 -5.8386 7.1247 7.1862 7.4480 7.5378 7.6491 7.6665 10.2416 10.2531 10.3541 10.4298 10.8494 10.8597 10.9391 10.9979 k = 0.0234 0.0135 0.0383 ( 1209 PWs) bands (ev): -5.8505 -5.8505 7.2172 7.2522 7.5394 7.5920 7.6709 7.6829 10.2306 10.2377 10.3189 10.3633 10.8345 10.8403 10.8900 10.9233 k = 0.0176 0.0101 0.0287 ( 1217 PWs) bands (ev): -5.8597 -5.8597 7.2868 7.3023 7.6162 7.6403 7.6908 7.6976 10.2215 10.2254 10.2826 10.3036 10.8226 10.8254 10.8537 10.8685 k = 0.0117 0.0068 0.0191 ( 1223 PWs) bands (ev): -5.8663 -5.8663 7.3330 7.3377 7.6738 7.6811 7.7067 7.7096 10.2144 10.2160 10.2501 10.2571 10.8140 10.8151 10.8281 10.8325 k = 0.0059 0.0034 0.0096 ( 1221 PWs) bands (ev): -5.8703 -5.8703 7.3584 7.3590 7.7088 7.7097 7.7167 7.7176 10.2087 10.2089 10.2283 10.2293 10.8087 10.8090 10.8125 10.8129 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -5.8716 -5.8716 7.3663 7.3663 7.7203 7.7203 7.7203 7.7203 10.2054 10.2054 10.2213 10.2213 10.8070 10.8070 10.8070 10.8070 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -5.8716 -5.8716 7.3663 7.3663 7.7203 7.7203 7.7203 7.7203 10.2054 10.2054 10.2213 10.2213 10.8070 10.8070 10.8070 10.8070 k = 0.0096 0.0056 0.0039 ( 1227 PWs) bands (ev): -5.8703 -5.8703 7.3586 7.3586 7.7086 7.7086 7.7174 7.7180 10.2086 10.2086 10.2291 10.2291 10.8102 10.8105 10.8113 10.8113 k = 0.0192 0.0111 0.0079 ( 1227 PWs) bands (ev): -5.8663 -5.8663 7.3345 7.3345 7.6757 7.6757 7.7093 7.7106 10.2132 10.2132 10.2558 10.2558 10.8200 10.8206 10.8249 10.8249 k = 0.0288 0.0167 0.0118 ( 1224 PWs) bands (ev): -5.8596 -5.8596 7.2909 7.2909 7.6278 7.6278 7.6962 7.6982 10.2177 10.2177 10.2987 10.2987 10.8363 10.8372 10.8493 10.8493 k = 0.0385 0.0222 0.0157 ( 1212 PWs) bands (ev): -5.8503 -5.8503 7.2234 7.2234 7.5730 7.5730 7.6783 7.6809 10.2217 10.2217 10.3518 10.3518 10.8587 10.8600 10.8870 10.8870 k = 0.0481 0.0278 0.0196 ( 1209 PWs) bands (ev): -5.8383 -5.8383 7.1294 7.1294 7.5186 7.5186 7.6559 7.6591 10.2242 10.2242 10.4097 10.4097 10.8870 10.8887 10.9402 10.9402 k = 0.0577 0.0333 0.0236 ( 1209 PWs) bands (ev): -5.8236 -5.8236 7.0103 7.0103 7.4675 7.4675 7.6293 7.6331 10.2239 10.2239 10.4684 10.4684 10.9207 10.9228 11.0101 11.0101 k = 0.0673 0.0389 0.0275 ( 1209 PWs) bands (ev): -5.8063 -5.8063 6.8702 6.8702 7.4191 7.4191 7.5989 7.6032 10.2200 10.2200 10.5261 10.5261 10.9593 10.9618 11.0962 11.0962 k = 0.0769 0.0444 0.0314 ( 1209 PWs) bands (ev): -5.7864 -5.7864 6.7140 6.7140 7.3720 7.3720 7.5651 7.5699 10.2119 10.2119 10.5827 10.5827 11.0022 11.0052 11.1962 11.1962 k = 0.0865 0.0500 0.0353 ( 1209 PWs) bands (ev): -5.7638 -5.7638 6.5456 6.5456 7.3250 7.3250 7.5283 7.5336 10.1995 10.1995 10.6390 10.6390 11.0489 11.0524 11.3070 11.3070 k = 0.0962 0.0555 0.0393 ( 1203 PWs) bands (ev): -5.7386 -5.7386 6.3679 6.3679 7.2775 7.2775 7.4889 7.4946 10.1831 10.1831 10.6958 10.6958 11.0988 11.1028 11.4257 11.4257 k = 0.1058 0.0611 0.0432 ( 1203 PWs) bands (ev): -5.7107 -5.7107 6.1831 6.1831 7.2291 7.2291 7.4472 7.4533 10.1631 10.1631 10.7536 10.7536 11.1513 11.1559 11.5498 11.5498 k = 0.1154 0.0666 0.0471 ( 1203 PWs) bands (ev): -5.6803 -5.6803 5.9929 5.9929 7.1799 7.1799 7.4038 7.4102 10.1401 10.1401 10.8126 10.8126 11.2058 11.2110 11.6774 11.6774 k = 0.1250 0.0722 0.0510 ( 1197 PWs) bands (ev): -5.6472 -5.6472 5.7985 5.7985 7.1299 7.1299 7.3588 7.3655 10.1146 10.1146 10.8725 10.8725 11.2618 11.2675 11.8072 11.8072 k = 0.1346 0.0777 0.0550 ( 1197 PWs) bands (ev): -5.6116 -5.6116 5.6011 5.6011 7.0792 7.0792 7.3126 7.3196 10.0872 10.0872 10.9331 10.9331 11.3185 11.3248 11.9381 11.9381 k = 0.1442 0.0833 0.0589 ( 1185 PWs) bands (ev): -5.5734 -5.5734 5.4013 5.4013 7.0281 7.0281 7.2656 7.2728 10.0583 10.0583 10.9940 10.9940 11.3755 11.3823 12.0692 12.0692 k = 0.1538 0.0888 0.0628 ( 1185 PWs) bands (ev): -5.5327 -5.5327 5.1999 5.1999 6.9768 6.9768 7.2180 7.2254 10.0283 10.0283 11.0547 11.0547 11.4321 11.4395 12.2000 12.2000 k = 0.1635 0.0944 0.0667 ( 1173 PWs) bands (ev): -5.4894 -5.4894 4.9975 4.9975 6.9253 6.9253 7.1700 7.1776 9.9975 9.9975 11.1147 11.1147 11.4879 11.4959 12.3301 12.3301 k = 0.1731 0.0999 0.0707 ( 1173 PWs) bands (ev): -5.4436 -5.4436 4.7945 4.7945 6.8741 6.8741 7.1219 7.1296 9.9662 9.9662 11.1736 11.1736 11.5423 11.5508 12.4591 12.4591 k = 0.1827 0.1055 0.0746 ( 1173 PWs) bands (ev): -5.3954 -5.3954 4.5914 4.5914 6.8230 6.8230 7.0739 7.0817 9.9348 9.9348 11.2308 11.2308 11.5948 11.6038 12.5865 12.5865 k = 0.1923 0.1110 0.0785 ( 1173 PWs) bands (ev): -5.3447 -5.3447 4.3884 4.3884 6.7725 6.7725 7.0262 7.0341 9.9033 9.9033 11.2861 11.2861 11.6451 11.6545 12.7122 12.7122 k = 0.2019 0.1166 0.0824 ( 1173 PWs) bands (ev): -5.2915 -5.2915 4.1860 4.1860 6.7226 6.7226 6.9789 6.9868 9.8720 9.8720 11.3390 11.3390 11.6926 11.7024 12.8359 12.8359 k = 0.2115 0.1221 0.0864 ( 1173 PWs) bands (ev): -5.2360 -5.2360 3.9844 3.9844 6.6733 6.6733 6.9322 6.9402 9.8410 9.8410 11.3891 11.3891 11.7371 11.7472 12.9572 12.9572 k = 0.2212 0.1277 0.0903 ( 1179 PWs) bands (ev): -5.1782 -5.1782 3.7840 3.7840 6.6250 6.6250 6.8862 6.8942 9.8104 9.8104 11.4362 11.4362 11.7783 11.7886 13.0758 13.0758 k = 0.2308 0.1332 0.0942 ( 1185 PWs) bands (ev): -5.1181 -5.1181 3.5848 3.5848 6.5776 6.5776 6.8411 6.8490 9.7805 9.7805 11.4800 11.4800 11.8159 11.8264 13.1913 13.1913 k = 0.2404 0.1388 0.0981 ( 1179 PWs) bands (ev): -5.0557 -5.0557 3.3872 3.3872 6.5313 6.5313 6.7969 6.8048 9.7512 9.7512 11.5203 11.5203 11.8498 11.8604 13.3035 13.3035 k = 0.2500 0.1443 0.1021 ( 1179 PWs) bands (ev): -4.9911 -4.9911 3.1914 3.1914 6.4861 6.4861 6.7538 6.7616 9.7227 9.7227 11.5570 11.5570 11.8799 11.8904 13.4118 13.4118 k = 0.2596 0.1499 0.1060 ( 1176 PWs) bands (ev): -4.9245 -4.9245 2.9976 2.9976 6.4422 6.4422 6.7118 6.7195 9.6950 9.6950 11.5900 11.5900 11.9062 11.9166 13.5158 13.5158 k = 0.2692 0.1554 0.1099 ( 1176 PWs) bands (ev): -4.8557 -4.8557 2.8060 2.8060 6.3995 6.3995 6.6711 6.6786 9.6682 9.6682 11.6194 11.6194 11.9287 11.9389 13.6151 13.6151 k = 0.2788 0.1610 0.1138 ( 1170 PWs) bands (ev): -4.7851 -4.7851 2.6168 2.6168 6.3583 6.3583 6.6316 6.6390 9.6423 9.6423 11.6451 11.6451 11.9475 11.9575 13.7091 13.7091 k = 0.2885 0.1665 0.1178 ( 1164 PWs) bands (ev): -4.7126 -4.7126 2.4302 2.4302 6.3185 6.3185 6.5935 6.6007 9.6174 9.6174 11.6673 11.6673 11.9628 11.9725 13.7973 13.7973 k = 0.2981 0.1721 0.1217 ( 1164 PWs) bands (ev): -4.6384 -4.6384 2.2464 2.2464 6.2802 6.2802 6.5567 6.5637 9.5935 9.5935 11.6861 11.6861 11.9748 11.9841 13.8793 13.8793 k = 0.3077 0.1776 0.1256 ( 1170 PWs) bands (ev): -4.5626 -4.5626 2.0657 2.0657 6.2434 6.2434 6.5215 6.5283 9.5707 9.5707 11.7018 11.7018 11.9837 11.9926 13.9548 13.9548 k = 0.3173 0.1832 0.1295 ( 1170 PWs) bands (ev): -4.4853 -4.4853 1.8882 1.8882 6.2081 6.2081 6.4877 6.4943 9.5489 9.5489 11.7144 11.7144 11.9898 11.9983 14.0233 14.0233 k = 0.3269 0.1887 0.1335 ( 1170 PWs) bands (ev): -4.4068 -4.4068 1.7143 1.7143 6.1745 6.1745 6.4555 6.4619 9.5281 9.5281 11.7244 11.7244 11.9934 12.0014 14.0848 14.0848 k = 0.3365 0.1943 0.1374 ( 1167 PWs) bands (ev): -4.3273 -4.3273 1.5442 1.5442 6.1426 6.1426 6.4249 6.4310 9.5085 9.5085 11.7319 11.7319 11.9948 12.0024 14.1391 14.1391 k = 0.3462 0.1999 0.1413 ( 1173 PWs) bands (ev): -4.2470 -4.2470 1.3781 1.3781 6.1123 6.1123 6.3959 6.4017 9.4900 9.4900 11.7373 11.7373 11.9943 12.0014 14.1865 14.1865 k = 0.3558 0.2054 0.1452 ( 1173 PWs) bands (ev): -4.1661 -4.1661 1.2165 1.2165 6.0838 6.0838 6.3686 6.3741 9.4726 9.4726 11.7407 11.7407 11.9922 11.9988 14.2272 14.2272 k = 0.3654 0.2110 0.1492 ( 1170 PWs) bands (ev): -4.0850 -4.0850 1.0597 1.0597 6.0570 6.0570 6.3429 6.3481 9.4563 9.4563 11.7425 11.7425 11.9888 11.9949 14.2616 14.2616 k = 0.3750 0.2165 0.1531 ( 1167 PWs) bands (ev): -4.0042 -4.0042 0.9082 0.9082 6.0319 6.0319 6.3189 6.3238 9.4411 9.4411 11.7430 11.7430 11.9844 11.9900 14.2902 14.2902 k = 0.3846 0.2221 0.1570 ( 1167 PWs) bands (ev): -3.9240 -3.9240 0.7624 0.7624 6.0087 6.0087 6.2966 6.3012 9.4271 9.4271 11.7423 11.7423 11.9793 11.9844 14.3136 14.3136 k = 0.3942 0.2276 0.1609 ( 1173 PWs) bands (ev): -3.8451 -3.8451 0.6230 0.6230 5.9872 5.9872 6.2761 6.2803 9.4142 9.4142 11.7408 11.7408 11.9737 11.9783 14.3324 14.3324 k = 0.4038 0.2332 0.1649 ( 1173 PWs) bands (ev): -3.7679 -3.7679 0.4905 0.4905 5.9676 5.9676 6.2573 6.2612 9.4024 9.4024 11.7387 11.7387 11.9678 11.9719 14.3472 14.3472 k = 0.4135 0.2387 0.1688 ( 1176 PWs) bands (ev): -3.6934 -3.6934 0.3658 0.3658 5.9497 5.9497 6.2403 6.2438 9.3917 9.3917 11.7361 11.7361 11.9618 11.9655 14.3587 14.3587 k = 0.4231 0.2443 0.1727 ( 1170 PWs) bands (ev): -3.6222 -3.6222 0.2497 0.2497 5.9338 5.9338 6.2251 6.2282 9.3822 9.3822 11.7333 11.7333 11.9560 11.9592 14.3674 14.3674 k = 0.4327 0.2498 0.1766 ( 1170 PWs) bands (ev): -3.5554 -3.5554 0.1432 0.1432 5.9196 5.9196 6.2117 6.2144 9.3738 9.3738 11.7304 11.7304 11.9505 11.9533 14.3739 14.3739 k = 0.4423 0.2554 0.1806 ( 1176 PWs) bands (ev): -3.4940 -3.4940 0.0474 0.0474 5.9074 5.9074 6.2000 6.2024 9.3665 9.3665 11.7277 11.7277 11.9455 11.9479 14.3786 14.3786 k = 0.4519 0.2609 0.1845 ( 1176 PWs) bands (ev): -3.4391 -3.4391 -0.0366 -0.0366 5.8970 5.8970 6.1902 6.1922 9.3604 9.3604 11.7251 11.7251 11.9411 11.9430 14.3819 14.3819 k = 0.4615 0.2665 0.1884 ( 1170 PWs) bands (ev): -3.3920 -3.3920 -0.1076 -0.1076 5.8885 5.8885 6.1822 6.1838 9.3553 9.3553 11.7228 11.7228 11.9373 11.9389 14.3842 14.3842 k = 0.4712 0.2720 0.1923 ( 1170 PWs) bands (ev): -3.3538 -3.3538 -0.1644 -0.1644 5.8819 5.8819 6.1760 6.1772 9.3514 9.3514 11.7210 11.7210 11.9344 11.9355 14.3856 14.3856 k = 0.4808 0.2776 0.1963 ( 1170 PWs) bands (ev): -3.3257 -3.3257 -0.2058 -0.2058 5.8772 5.8772 6.1717 6.1725 9.3486 9.3486 11.7196 11.7196 11.9322 11.9330 14.3866 14.3866 k = 0.4904 0.2831 0.2002 ( 1170 PWs) bands (ev): -3.3084 -3.3084 -0.2310 -0.2310 5.8743 5.8743 6.1691 6.1695 9.3470 9.3470 11.7188 11.7188 11.9310 11.9314 14.3870 14.3870 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3026 -3.3026 -0.2395 -0.2395 5.8734 5.8734 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3026 -3.3026 -0.2395 -0.2395 5.8734 5.8734 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 k = 0.5034 0.2789 0.2096 ( 1170 PWs) bands (ev): -3.3017 -3.3010 -0.2394 -0.2378 5.8600 5.8732 6.1613 6.1615 9.3512 9.3610 11.7156 11.7214 11.9306 11.9307 14.3874 14.3996 k = 0.5068 0.2692 0.2152 ( 1170 PWs) bands (ev): -3.2983 -3.2970 -0.2374 -0.2341 5.8321 5.8592 6.1405 6.1422 9.3749 9.3940 11.7115 11.7235 11.9313 11.9323 14.4000 14.4242 k = 0.5101 0.2594 0.2207 ( 1172 PWs) bands (ev): -3.2924 -3.2905 -0.2336 -0.2286 5.7882 5.8303 6.1086 6.1134 9.4164 9.4438 11.7033 11.7218 11.9365 11.9392 14.4240 14.4597 k = 0.5135 0.2497 0.2262 ( 1176 PWs) bands (ev): -3.2841 -3.2816 -0.2280 -0.2213 5.7271 5.7845 6.0694 6.0788 9.4732 9.5078 11.6887 11.7129 11.9511 11.9557 14.4578 14.5044 k = 0.5169 0.2399 0.2317 ( 1176 PWs) bands (ev): -3.2734 -3.2702 -0.2206 -0.2120 5.6484 5.7201 6.0272 6.0411 9.5425 9.5828 11.6672 11.6955 11.9782 11.9840 14.4994 14.5561 k = 0.5203 0.2302 0.2372 ( 1176 PWs) bands (ev): -3.2601 -3.2563 -0.2115 -0.2010 5.5533 5.6372 5.9845 6.0017 9.6209 9.6654 11.6411 11.6715 12.0181 12.0243 14.5463 14.6123 k = 0.5236 0.2204 0.2427 ( 1174 PWs) bands (ev): -3.2445 -3.2401 -0.2006 -0.1882 5.4440 5.5377 5.9419 5.9611 9.7048 9.7518 11.6141 11.6448 12.0696 12.0757 14.5961 14.6706 k = 0.5270 0.2107 0.2483 ( 1174 PWs) bands (ev): -3.2264 -3.2214 -0.1882 -0.1737 5.3228 5.4245 5.8992 5.9191 9.7903 9.8380 11.5903 11.6195 12.1312 12.1370 14.6461 14.7284 k = 0.5304 0.2009 0.2538 ( 1178 PWs) bands (ev): -3.2059 -3.2003 -0.1742 -0.1575 5.1922 5.3005 5.8556 5.8757 9.8731 9.9196 11.5740 11.6001 12.2017 12.2073 14.6939 14.7831 k = 0.5338 0.1911 0.2593 ( 1174 PWs) bands (ev): -3.1831 -3.1769 -0.1588 -0.1397 5.0541 5.1681 5.8109 5.8307 9.9490 9.9923 11.5696 11.5908 12.2803 12.2856 14.7372 14.8326 k = 0.5372 0.1814 0.2648 ( 1173 PWs) bands (ev): -3.1578 -3.1511 -0.1421 -0.1204 4.9103 5.0296 5.7647 5.7841 10.0138 10.0518 11.5811 11.5958 12.3661 12.3714 14.7739 14.8748 k = 0.5405 0.1716 0.2703 ( 1175 PWs) bands (ev): -3.1302 -3.1229 -0.1241 -0.0997 4.7622 4.8864 5.7171 5.7360 10.0637 10.0951 11.6115 11.6183 12.4586 12.4639 14.8024 14.9081 k = 0.5439 0.1619 0.2758 ( 1171 PWs) bands (ev): -3.1003 -3.0925 -0.1051 -0.0777 4.6111 4.7401 5.6680 5.6864 10.0966 10.1202 11.6606 11.6622 12.5571 12.5625 14.8214 14.9313 k = 0.5473 0.1521 0.2814 ( 1171 PWs) bands (ev): -3.0681 -3.0598 -0.0852 -0.0545 4.4581 4.5918 5.6178 5.6357 10.1118 10.1276 11.7229 11.7327 12.6610 12.6668 14.8301 14.9437 k = 0.5507 0.1424 0.2869 ( 1169 PWs) bands (ev): -3.0336 -3.0248 -0.0646 -0.0304 4.3040 4.4425 5.5666 5.5840 10.1103 10.1188 11.8036 11.8207 12.7697 12.7762 14.8282 14.9451 k = 0.5541 0.1326 0.2924 ( 1167 PWs) bands (ev): -2.9970 -2.9877 -0.0435 -0.0055 4.1498 4.2932 5.5146 5.5316 10.0944 10.0967 11.9001 11.9231 12.8828 12.8902 14.8161 14.9360 k = 0.5574 0.1229 0.2979 ( 1169 PWs) bands (ev): -2.9582 -2.9485 -0.0222 0.0200 3.9962 4.1448 5.4621 5.4787 10.0642 10.0670 12.0089 12.0360 12.9995 13.0083 14.7943 14.9173 k = 0.5608 0.1131 0.3034 ( 1167 PWs) bands (ev): -2.9173 -2.9072 -0.0010 0.0458 3.8440 3.9980 5.4092 5.4255 10.0239 10.0308 12.1263 12.1561 13.1192 13.1299 14.7644 14.8903 k = 0.5642 0.1034 0.3089 ( 1167 PWs) bands (ev): -2.8744 -2.8640 0.0198 0.0716 3.6940 3.8537 5.3562 5.3722 9.9781 9.9881 12.2490 12.2797 13.2414 13.2544 14.7280 14.8570 k = 0.5676 0.0936 0.3145 ( 1169 PWs) bands (ev): -2.8296 -2.8189 0.0397 0.0970 3.5470 3.7127 5.3034 5.3191 9.9286 9.9409 12.3734 12.4035 13.3651 13.3815 14.6877 14.8198 k = 0.5709 0.0839 0.3200 ( 1169 PWs) bands (ev): -2.7830 -2.7719 0.0585 0.1216 3.4037 3.5758 5.2509 5.2664 9.8767 9.8908 12.4958 12.5239 13.4895 13.5104 14.6468 14.7818 k = 0.5743 0.0741 0.3255 ( 1171 PWs) bands (ev): -2.7346 -2.7234 0.0755 0.1449 3.2650 3.4439 5.1989 5.2142 9.8236 9.8389 12.6123 12.6372 13.6136 13.6405 14.6094 14.7467 k = 0.5777 0.0644 0.3310 ( 1171 PWs) bands (ev): -2.6846 -2.6732 0.0902 0.1664 3.1318 3.3178 5.1477 5.1627 9.7701 9.7862 12.7180 12.7389 13.7362 13.7713 14.5809 14.7191 k = 0.5811 0.0546 0.3365 ( 1168 PWs) bands (ev): -2.6333 -2.6218 0.1020 0.1853 3.0051 3.1985 5.0973 5.1121 9.7168 9.7333 12.8075 12.8243 13.8561 13.9021 14.5675 14.7039 k = 0.5845 0.0449 0.3420 ( 1168 PWs) bands (ev): -2.5807 -2.5692 0.1104 0.2010 2.8859 3.0869 5.0479 5.0626 9.6642 9.6810 12.8749 12.8886 13.9726 14.0323 14.5752 14.7063 k = 0.5878 0.0351 0.3476 ( 1168 PWs) bands (ev): -2.5272 -2.5157 0.1148 0.2128 2.7754 2.9839 4.9997 5.0143 9.6127 9.6295 12.9152 12.9278 14.0860 14.1613 14.6086 14.7304 k = 0.5912 0.0254 0.3531 ( 1168 PWs) bands (ev): -2.4729 -2.4616 0.1145 0.2198 2.6747 2.8907 4.9528 4.9674 9.5626 9.5793 12.9257 12.9399 14.1977 14.2887 14.6683 14.7782 k = 0.5946 0.0156 0.3586 ( 1168 PWs) bands (ev): -2.4183 -2.4073 0.1092 0.2215 2.5850 2.8079 4.9074 4.9219 9.5142 9.5306 12.9071 12.9252 14.3101 14.4142 14.7507 14.8493 k = 0.5980 0.0059 0.3641 ( 1168 PWs) bands (ev): -2.3638 -2.3531 0.0986 0.2173 2.5073 2.7365 4.8635 4.8779 9.4677 9.4836 12.8627 12.8865 14.4246 14.5373 14.8503 14.9406 k = 0.6014-0.0039 0.3696 ( 1166 PWs) bands (ev): -2.3099 -2.2996 0.0826 0.2068 2.4424 2.6770 4.8213 4.8357 9.4232 9.4386 12.7974 12.8275 14.5408 14.6576 14.9617 15.0482 k = 0.6047-0.0137 0.3751 ( 1162 PWs) bands (ev): -2.2572 -2.2474 0.0616 0.1902 2.3911 2.6298 4.7808 4.7952 9.3808 9.3956 12.7159 12.7524 14.6571 14.7741 15.0807 15.1678 k = 0.6081-0.0234 0.3807 ( 1164 PWs) bands (ev): -2.2065 -2.1973 0.0362 0.1680 2.3534 2.5950 4.7422 4.7566 9.3407 9.3547 12.6224 12.6647 14.7709 14.8858 15.2038 15.2954 k = 0.6115-0.0332 0.3862 ( 1160 PWs) bands (ev): -2.1587 -2.1502 0.0076 0.1412 2.3294 2.5725 4.7055 4.7200 9.3028 9.3160 12.5201 12.5676 14.8798 14.9916 15.3280 15.4267 k = 0.6149-0.0429 0.3917 ( 1160 PWs) bands (ev): -2.1148 -2.1071 -0.0229 0.1114 2.3186 2.5619 4.6708 4.6854 9.2673 9.2796 12.4114 12.4635 14.9816 15.0905 15.4489 15.5565 k = 0.6182-0.0527 0.3972 ( 1156 PWs) bands (ev): -2.0762 -2.0693 -0.0532 0.0806 2.3201 2.5625 4.6383 4.6529 9.2342 9.2456 12.2984 12.3545 15.0744 15.1819 15.5597 15.6763 k = 0.6216-0.0624 0.4027 ( 1156 PWs) bands (ev): -2.0443 -2.0381 -0.0813 0.0511 2.3331 2.5737 4.6078 4.6226 9.2036 9.2138 12.1826 12.2420 15.1569 15.2650 15.6500 15.7711 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.6193-0.0689 0.4175 ( 1159 PWs) bands (ev): -2.0197 -2.0142 -0.1047 0.0255 2.3574 2.5957 4.5686 4.5903 9.1829 9.1987 12.0658 12.1280 15.1976 15.3316 15.6993 15.8158 k = 0.6136-0.0656 0.4268 ( 1159 PWs) bands (ev): -2.0171 -2.0117 -0.1045 0.0260 2.3603 2.5990 4.5396 4.5742 9.2098 9.2368 12.0681 12.1300 15.1239 15.2963 15.6725 15.7924 k = 0.6080-0.0623 0.4361 ( 1157 PWs) bands (ev): -2.0129 -2.0076 -0.1042 0.0268 2.3651 2.6044 4.4961 4.5444 9.2575 9.2958 12.0719 12.1332 15.0265 15.2288 15.6326 15.7514 k = 0.6023-0.0590 0.4454 ( 1157 PWs) bands (ev): -2.0071 -2.0018 -0.1039 0.0279 2.3718 2.6120 4.4398 4.5014 9.3251 9.3741 12.0772 12.1378 14.9155 15.1369 15.5788 15.6940 k = 0.5966-0.0558 0.4546 ( 1163 PWs) bands (ev): -1.9997 -1.9945 -0.1035 0.0291 2.3803 2.6217 4.3724 4.4464 9.4115 9.4701 12.0839 12.1436 14.7961 15.0297 15.5106 15.6220 k = 0.5909-0.0525 0.4639 ( 1167 PWs) bands (ev): -1.9908 -1.9857 -0.1032 0.0305 2.3906 2.6335 4.2959 4.3812 9.5148 9.5819 12.0920 12.1506 14.6715 14.9133 15.4292 15.5376 k = 0.5852-0.0492 0.4732 ( 1169 PWs) bands (ev): -1.9803 -1.9754 -0.1031 0.0320 2.4027 2.6474 4.2119 4.3074 9.6335 9.7078 12.1015 12.1587 14.5436 14.7914 15.3364 15.4426 k = 0.5795-0.0459 0.4825 ( 1169 PWs) bands (ev): -1.9686 -1.9638 -0.1031 0.0335 2.4165 2.6634 4.1224 4.2268 9.7656 9.8459 12.1124 12.1678 14.4138 14.6666 15.2342 15.3389 k = 0.5739-0.0426 0.4918 ( 1169 PWs) bands (ev): -1.9555 -1.9510 -0.1034 0.0349 2.4319 2.6814 4.0289 4.1412 9.9094 9.9944 12.1245 12.1779 14.2831 14.5404 15.1246 15.2285 k = 0.5682-0.0394 0.5010 ( 1169 PWs) bands (ev): -1.9414 -1.9372 -0.1041 0.0360 2.4487 2.7014 3.9333 4.0522 10.0630 10.1516 12.1378 12.1888 14.1525 14.4141 15.0093 15.1127 k = 0.5625-0.0361 0.5103 ( 1169 PWs) bands (ev): -1.9263 -1.9223 -0.1054 0.0368 2.4669 2.7233 3.8370 3.9614 10.2247 10.3156 12.1522 12.2005 14.0226 14.2888 14.8900 14.9932 k = 0.5568-0.0328 0.5196 ( 1170 PWs) bands (ev): -1.9104 -1.9068 -0.1071 0.0372 2.4863 2.7471 3.7416 3.8701 10.3928 10.4847 12.1677 12.2128 13.8941 14.1654 14.7681 14.8714 k = 0.5511-0.0295 0.5289 ( 1170 PWs) bands (ev): -1.8940 -1.8908 -0.1095 0.0370 2.5065 2.7725 3.6485 3.7798 10.5652 10.6568 12.1843 12.2257 13.7679 14.0448 14.6452 14.7485 k = 0.5455-0.0262 0.5381 ( 1172 PWs) bands (ev): -1.8773 -1.8745 -0.1126 0.0363 2.5273 2.7996 3.5591 3.6917 10.7399 10.8294 12.2020 12.2391 13.6448 13.9283 14.5227 14.6260 k = 0.5398-0.0230 0.5474 ( 1174 PWs) bands (ev): -1.8607 -1.8584 -0.1163 0.0349 2.5482 2.8280 3.4750 3.6070 10.9142 10.9998 12.2212 12.2534 13.5258 13.8170 14.4021 14.5054 k = 0.5341-0.0197 0.5567 ( 1174 PWs) bands (ev): -1.8445 -1.8427 -0.1206 0.0329 2.5687 2.8574 3.3976 3.5269 11.0848 11.1641 12.2422 12.2688 13.4123 13.7127 14.2855 14.3881 k = 0.5284-0.0164 0.5660 ( 1176 PWs) bands (ev): -1.8291 -1.8278 -0.1252 0.0304 2.5880 2.8873 3.3286 3.4525 11.2471 11.3173 12.2659 12.2861 13.3060 13.6173 14.1750 14.2761 k = 0.5227-0.0131 0.5753 ( 1168 PWs) bands (ev): -1.8152 -1.8143 -0.1301 0.0275 2.6052 2.9168 3.2700 3.3853 11.3948 11.4530 12.2932 12.3067 13.2093 13.5337 14.0735 14.1717 k = 0.5170-0.0098 0.5845 ( 1172 PWs) bands (ev): -1.8032 -1.8027 -0.1348 0.0244 2.6195 2.9443 3.2238 3.3268 11.5199 11.5639 12.3243 12.3316 13.1258 13.4652 13.9850 14.0779 k = 0.5114-0.0066 0.5938 ( 1176 PWs) bands (ev): -1.7937 -1.7936 -0.1389 0.0216 2.6297 2.9672 3.1920 3.2796 11.6136 11.6437 12.3567 12.3599 13.0603 13.4157 13.9150 13.9991 k = 0.5057-0.0033 0.6031 ( 1176 PWs) bands (ev): -1.7877 -1.7875 -0.1419 0.0194 2.6355 2.9822 3.1755 3.2473 11.6694 11.6898 12.3833 12.3853 13.0190 13.3877 13.8698 13.9421 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -1.7855 -1.7853 -0.1430 0.0186 2.6372 2.9872 3.1713 3.2356 11.6871 11.7043 12.3942 12.3960 13.0056 13.3797 13.8545 13.9193 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -1.7855 -1.7853 -0.1430 0.0186 2.6372 2.9872 3.1713 3.2356 11.6871 11.7043 12.3942 12.3960 13.0056 13.3797 13.8545 13.9193 k = 0.5000 0.0067 0.6029 ( 1176 PWs) bands (ev): -1.7899 -1.7898 -0.1395 0.0219 2.6313 2.9758 3.1778 3.2563 11.6805 11.6984 12.3948 12.3979 13.0003 13.3698 13.8614 13.9457 k = 0.5000 0.0134 0.5934 ( 1176 PWs) bands (ev): -1.8032 -1.8027 -0.1292 0.0317 2.6153 2.9477 3.2029 3.3055 11.6616 11.6811 12.3954 12.4022 12.9876 13.3441 13.8915 14.0099 k = 0.5000 0.0201 0.5839 ( 1172 PWs) bands (ev): -1.8250 -1.8237 -0.1127 0.0473 2.5932 2.9130 3.2466 3.3692 11.6324 11.6538 12.3909 12.4063 12.9754 13.3116 13.9479 14.0956 k = 0.5000 0.0269 0.5744 ( 1166 PWs) bands (ev): -1.8543 -1.8520 -0.0911 0.0677 2.5694 2.8787 3.3042 3.4411 11.5954 11.6186 12.3754 12.4066 12.9724 13.2819 14.0252 14.1952 k = 0.5000 0.0336 0.5649 ( 1172 PWs) bands (ev): -1.8903 -1.8868 -0.0656 0.0917 2.5474 2.8486 3.3716 3.5188 11.5527 11.5774 12.3455 12.3988 12.9841 13.2624 14.1177 14.3044 k = 0.5000 0.0403 0.5554 ( 1170 PWs) bands (ev): -1.9319 -1.9271 -0.0376 0.1177 2.5299 2.8246 3.4462 3.6007 11.5063 11.5322 12.3012 12.3798 13.0116 13.2574 14.2213 14.4208 k = 0.5000 0.0470 0.5459 ( 1172 PWs) bands (ev): -1.9780 -1.9721 -0.0086 0.1444 2.5189 2.8083 3.5263 3.6861 11.4576 11.4844 12.2452 12.3486 13.0528 13.2683 14.3329 14.5429 k = 0.5000 0.0537 0.5364 ( 1172 PWs) bands (ev): -2.0279 -2.0208 0.0202 0.1702 2.5161 2.8006 3.6105 3.7742 11.4078 11.4353 12.1810 12.3061 13.1043 13.2939 14.4508 14.6697 k = 0.5000 0.0604 0.5269 ( 1174 PWs) bands (ev): -2.0805 -2.0725 0.0474 0.1938 2.5225 2.8024 3.6981 3.8646 11.3577 11.3856 12.1116 12.2544 13.1630 13.3317 14.5734 14.8006 k = 0.5000 0.0671 0.5174 ( 1170 PWs) bands (ev): -2.1352 -2.1263 0.0721 0.2142 2.5392 2.8141 3.7883 3.9568 11.3080 11.3360 12.0393 12.1961 13.2264 13.3785 14.6995 14.9349 k = 0.5000 0.0738 0.5079 ( 1168 PWs) bands (ev): -2.1913 -2.1816 0.0934 0.2304 2.5667 2.8364 3.8806 4.0506 11.2590 11.2871 11.9657 12.1335 13.2924 13.4314 14.8279 15.0722 k = 0.5000 0.0806 0.4984 ( 1176 PWs) bands (ev): -2.2483 -2.2380 0.1106 0.2418 2.6055 2.8692 3.9745 4.1454 11.2113 11.2391 11.8919 12.0684 13.3592 13.4877 14.9571 15.2121 k = 0.5000 0.0873 0.4889 ( 1176 PWs) bands (ev): -2.3056 -2.2948 0.1233 0.2481 2.6554 2.9128 4.0697 4.2411 11.1650 11.1922 11.8190 12.0024 13.4254 13.5450 15.0847 15.3541 k = 0.5000 0.0940 0.4795 ( 1176 PWs) bands (ev): -2.3629 -2.3518 0.1315 0.2493 2.7164 2.9670 4.1657 4.3373 11.1201 11.1465 11.7475 11.9365 13.4891 13.6008 15.2062 15.4973 k = 0.5000 0.1007 0.4700 ( 1176 PWs) bands (ev): -2.4199 -2.4084 0.1351 0.2455 2.7879 3.0314 4.2622 4.4336 11.0768 11.1020 11.6782 11.8716 13.5488 13.6528 15.3105 15.6396 k = 0.5000 0.1074 0.4605 ( 1172 PWs) bands (ev): -2.4762 -2.4646 0.1342 0.2372 2.8694 3.1056 4.3588 4.5297 11.0349 11.0585 11.6118 11.8086 13.6023 13.6979 15.3718 15.7675 k = 0.5000 0.1141 0.4510 ( 1174 PWs) bands (ev): -2.5315 -2.5199 0.1293 0.2248 2.9602 3.1890 4.4554 4.6254 10.9940 11.0158 11.5488 11.7482 13.6472 13.7330 15.3569 15.7523 k = 0.5000 0.1208 0.4415 ( 1168 PWs) bands (ev): -2.5858 -2.5741 0.1208 0.2088 3.0594 3.2810 4.5515 4.7203 10.9536 10.9736 11.4900 11.6910 13.6804 13.7537 15.2796 15.6171 k = 0.5000 0.1276 0.4320 ( 1168 PWs) bands (ev): -2.6388 -2.6271 0.1090 0.1899 3.1664 3.3809 4.6468 4.8140 10.9130 10.9314 11.4363 11.6378 13.6985 13.7556 15.1825 15.4811 k = 0.5000 0.1343 0.4225 ( 1168 PWs) bands (ev): -2.6903 -2.6788 0.0946 0.1687 3.2803 3.4880 4.7411 4.9064 10.8711 10.8889 11.3886 11.5893 13.6973 13.7345 15.0909 15.3588 k = 0.5000 0.1410 0.4130 ( 1168 PWs) bands (ev): -2.7402 -2.7289 0.0779 0.1455 3.4004 3.6015 4.8341 4.9970 10.8267 10.8457 11.3477 11.5461 13.6710 13.6895 15.0163 15.2555 k = 0.5000 0.1477 0.4035 ( 1172 PWs) bands (ev): -2.7884 -2.7773 0.0594 0.1210 3.5259 3.7207 4.9254 5.0856 10.7787 10.8011 11.3146 11.5091 13.6053 13.6327 14.9621 15.1737 k = 0.5000 0.1544 0.3940 ( 1172 PWs) bands (ev): -2.8348 -2.8240 0.0397 0.0957 3.6562 3.8450 5.0149 5.1718 10.7266 10.7543 11.2897 11.4788 13.5080 13.5600 14.9267 15.1133 k = 0.5000 0.1611 0.3845 ( 1172 PWs) bands (ev): -2.8793 -2.8689 0.0190 0.0698 3.7905 3.9736 5.1021 5.2553 10.6702 10.7042 11.2733 11.4558 13.3914 13.4669 14.9059 15.0717 k = 0.5000 0.1678 0.3750 ( 1176 PWs) bands (ev): -2.9218 -2.9118 -0.0023 0.0437 3.9283 4.1059 5.1869 5.3359 10.6095 10.6499 11.2653 11.4403 13.2624 13.3571 14.8943 15.0439 k = 0.5000 0.1745 0.3655 ( 1174 PWs) bands (ev): -2.9623 -2.9526 -0.0238 0.0178 4.0688 4.2411 5.2690 5.4133 10.5444 10.5909 11.2656 11.4324 13.1266 13.2356 14.8871 15.0248 k = 0.5000 0.1813 0.3560 ( 1178 PWs) bands (ev): -3.0007 -2.9915 -0.0452 -0.0077 4.2115 4.3785 5.3482 5.4872 10.4750 10.5268 11.2736 11.4320 12.9885 13.1070 14.8804 15.0093 k = 0.5000 0.1880 0.3465 ( 1178 PWs) bands (ev): -3.0370 -3.0282 -0.0663 -0.0325 4.3556 4.5174 5.4243 5.5575 10.4014 10.4574 11.2889 11.4386 12.8515 12.9756 14.8713 14.9934 k = 0.5000 0.1947 0.3370 ( 1178 PWs) bands (ev): -3.0710 -3.0627 -0.0868 -0.0565 4.5004 4.6569 5.4972 5.6239 10.3238 10.3827 11.3107 11.4519 12.7187 12.8447 14.8576 14.9740 k = 0.5000 0.2014 0.3275 ( 1182 PWs) bands (ev): -3.1028 -3.0951 -0.1066 -0.0795 4.6451 4.7962 5.5666 5.6863 10.2422 10.3029 11.3385 11.4711 12.5921 12.7170 14.8377 14.9491 k = 0.5000 0.2081 0.3181 ( 1176 PWs) bands (ev): -3.1324 -3.1251 -0.1255 -0.1013 4.7888 4.9342 5.6327 5.7447 10.1570 10.2183 11.3714 11.4954 12.4737 12.5948 14.8111 14.9175 k = 0.5000 0.2148 0.3086 ( 1178 PWs) bands (ev): -3.1597 -3.1529 -0.1433 -0.1218 4.9305 5.0696 5.6953 5.7989 10.0687 10.1295 11.4088 11.5240 12.3648 12.4798 14.7777 14.8787 k = 0.5000 0.2215 0.2991 ( 1178 PWs) bands (ev): -3.1846 -3.1784 -0.1598 -0.1409 5.0688 5.2012 5.7546 5.8492 9.9780 10.0374 11.4495 11.5558 12.2664 12.3734 14.7379 14.8332 k = 0.5000 0.2283 0.2896 ( 1182 PWs) bands (ev): -3.2072 -3.2016 -0.1751 -0.1585 5.2025 5.3270 5.8110 5.8956 9.8861 9.9432 11.4924 11.5894 12.1794 12.2767 14.6929 14.7819 k = 0.5000 0.2350 0.2801 ( 1178 PWs) bands (ev): -3.2274 -3.2224 -0.1889 -0.1745 5.3297 5.4451 5.8648 5.9384 9.7943 9.8485 11.5363 11.6233 12.1044 12.1906 14.6444 14.7263 k = 0.5000 0.2417 0.2706 ( 1178 PWs) bands (ev): -3.2453 -3.2409 -0.2011 -0.1888 5.4484 5.5528 5.9168 5.9782 9.7045 9.7551 11.5795 11.6556 12.0423 12.1157 14.5942 14.6683 k = 0.5000 0.2484 0.2611 ( 1172 PWs) bands (ev): -3.2607 -3.2569 -0.2118 -0.2015 5.5561 5.6473 5.9674 6.0155 9.6190 9.6653 11.6200 11.6838 11.9937 12.0529 14.5446 14.6103 k = 0.5000 0.2551 0.2516 ( 1172 PWs) bands (ev): -3.2737 -3.2706 -0.2209 -0.2124 5.6502 5.7260 6.0170 6.0510 9.5404 9.5814 11.6554 11.7054 11.9595 12.0029 14.4980 14.5544 k = 0.5000 0.2618 0.2421 ( 1174 PWs) bands (ev): -3.2844 -3.2818 -0.2282 -0.2215 5.7283 5.7874 6.0644 6.0849 9.4716 9.5063 11.6832 11.7185 11.9394 11.9666 14.4569 14.5032 k = 0.5000 0.2685 0.2326 ( 1172 PWs) bands (ev): -3.2926 -3.2907 -0.2337 -0.2287 5.7890 5.8314 6.1067 6.1164 9.4154 9.4428 11.7016 11.7238 11.9311 11.9442 14.4234 14.4589 k = 0.5000 0.2752 0.2231 ( 1170 PWs) bands (ev): -3.2983 -3.2971 -0.2375 -0.2342 5.8325 5.8595 6.1401 6.1432 9.3745 9.3935 11.7112 11.7238 11.9296 11.9338 14.3998 14.4238 k = 0.5000 0.2820 0.2136 ( 1170 PWs) bands (ev): -3.3017 -3.3010 -0.2394 -0.2378 5.8601 5.8732 6.1613 6.1617 9.3511 9.3608 11.7156 11.7214 11.9304 11.9309 14.3874 14.3995 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3026 -3.3026 -0.2395 -0.2395 5.8734 5.8734 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -3.3026 -3.3026 -0.2395 -0.2395 5.8734 5.8734 6.1684 6.1684 9.3464 9.3464 11.7185 11.7185 11.9307 11.9307 14.3872 14.3872 k = 0.4966 0.2867 0.2152 ( 1170 PWs) bands (ev): -3.3017 -3.3010 -0.2394 -0.2378 5.8600 5.8732 6.1613 6.1615 9.3512 9.3610 11.7156 11.7214 11.9306 11.9307 14.3874 14.3996 k = 0.4932 0.2848 0.2262 ( 1170 PWs) bands (ev): -3.2983 -3.2970 -0.2374 -0.2341 5.8321 5.8592 6.1405 6.1422 9.3749 9.3940 11.7115 11.7235 11.9313 11.9323 14.4000 14.4242 k = 0.4899 0.2828 0.2372 ( 1172 PWs) bands (ev): -3.2924 -3.2905 -0.2336 -0.2286 5.7882 5.8303 6.1086 6.1134 9.4164 9.4438 11.7033 11.7218 11.9365 11.9392 14.4240 14.4597 k = 0.4865 0.2809 0.2483 ( 1176 PWs) bands (ev): -3.2841 -3.2816 -0.2280 -0.2213 5.7271 5.7845 6.0694 6.0788 9.4732 9.5078 11.6887 11.7129 11.9511 11.9557 14.4578 14.5044 k = 0.4831 0.2789 0.2593 ( 1176 PWs) bands (ev): -3.2734 -3.2702 -0.2206 -0.2120 5.6484 5.7201 6.0272 6.0411 9.5425 9.5828 11.6672 11.6955 11.9782 11.9840 14.4994 14.5561 k = 0.4797 0.2770 0.2703 ( 1176 PWs) bands (ev): -3.2601 -3.2563 -0.2115 -0.2010 5.5533 5.6372 5.9845 6.0017 9.6209 9.6654 11.6411 11.6715 12.0181 12.0243 14.5463 14.6123 k = 0.4764 0.2750 0.2814 ( 1174 PWs) bands (ev): -3.2445 -3.2401 -0.2006 -0.1882 5.4440 5.5377 5.9419 5.9611 9.7048 9.7518 11.6141 11.6448 12.0696 12.0757 14.5961 14.6706 k = 0.4730 0.2731 0.2924 ( 1174 PWs) bands (ev): -3.2264 -3.2214 -0.1882 -0.1737 5.3228 5.4245 5.8992 5.9191 9.7903 9.8380 11.5903 11.6195 12.1312 12.1370 14.6461 14.7284 k = 0.4696 0.2711 0.3034 ( 1178 PWs) bands (ev): -3.2059 -3.2003 -0.1742 -0.1575 5.1922 5.3005 5.8556 5.8757 9.8731 9.9196 11.5740 11.6001 12.2017 12.2073 14.6939 14.7831 k = 0.4662 0.2692 0.3145 ( 1174 PWs) bands (ev): -3.1831 -3.1769 -0.1588 -0.1397 5.0541 5.1681 5.8109 5.8307 9.9490 9.9923 11.5696 11.5908 12.2803 12.2856 14.7372 14.8326 k = 0.4628 0.2672 0.3255 ( 1173 PWs) bands (ev): -3.1578 -3.1511 -0.1421 -0.1204 4.9103 5.0296 5.7647 5.7841 10.0138 10.0518 11.5811 11.5958 12.3661 12.3714 14.7739 14.8748 k = 0.4595 0.2653 0.3365 ( 1175 PWs) bands (ev): -3.1302 -3.1229 -0.1241 -0.0997 4.7622 4.8864 5.7171 5.7360 10.0637 10.0951 11.6115 11.6183 12.4586 12.4639 14.8024 14.9081 k = 0.4561 0.2633 0.3476 ( 1171 PWs) bands (ev): -3.1003 -3.0925 -0.1051 -0.0777 4.6111 4.7401 5.6680 5.6864 10.0966 10.1202 11.6606 11.6622 12.5571 12.5625 14.8214 14.9313 k = 0.4527 0.2614 0.3586 ( 1171 PWs) bands (ev): -3.0681 -3.0598 -0.0852 -0.0545 4.4581 4.5918 5.6178 5.6357 10.1118 10.1276 11.7229 11.7327 12.6610 12.6668 14.8301 14.9437 k = 0.4493 0.2594 0.3696 ( 1169 PWs) bands (ev): -3.0336 -3.0248 -0.0646 -0.0304 4.3040 4.4425 5.5666 5.5840 10.1103 10.1188 11.8036 11.8207 12.7697 12.7762 14.8282 14.9451 k = 0.4459 0.2575 0.3807 ( 1167 PWs) bands (ev): -2.9970 -2.9877 -0.0435 -0.0055 4.1498 4.2932 5.5146 5.5316 10.0944 10.0967 11.9001 11.9231 12.8828 12.8902 14.8161 14.9360 k = 0.4426 0.2555 0.3917 ( 1169 PWs) bands (ev): -2.9582 -2.9485 -0.0222 0.0200 3.9962 4.1448 5.4621 5.4787 10.0642 10.0670 12.0089 12.0360 12.9995 13.0083 14.7943 14.9173 k = 0.4392 0.2536 0.4027 ( 1167 PWs) bands (ev): -2.9173 -2.9072 -0.0010 0.0458 3.8440 3.9980 5.4092 5.4255 10.0239 10.0308 12.1263 12.1561 13.1192 13.1299 14.7644 14.8903 k = 0.4358 0.2516 0.4138 ( 1167 PWs) bands (ev): -2.8744 -2.8640 0.0198 0.0716 3.6940 3.8537 5.3562 5.3722 9.9781 9.9881 12.2490 12.2797 13.2414 13.2544 14.7280 14.8570 k = 0.4324 0.2497 0.4248 ( 1169 PWs) bands (ev): -2.8296 -2.8189 0.0397 0.0970 3.5470 3.7127 5.3034 5.3191 9.9286 9.9409 12.3734 12.4035 13.3651 13.3815 14.6877 14.8198 k = 0.4291 0.2477 0.4358 ( 1169 PWs) bands (ev): -2.7830 -2.7719 0.0585 0.1216 3.4037 3.5758 5.2509 5.2664 9.8767 9.8908 12.4958 12.5239 13.4895 13.5104 14.6468 14.7818 k = 0.4257 0.2458 0.4469 ( 1171 PWs) bands (ev): -2.7346 -2.7234 0.0755 0.1449 3.2650 3.4439 5.1989 5.2142 9.8236 9.8389 12.6123 12.6372 13.6136 13.6405 14.6094 14.7467 k = 0.4223 0.2438 0.4579 ( 1171 PWs) bands (ev): -2.6846 -2.6732 0.0902 0.1664 3.1318 3.3178 5.1477 5.1627 9.7701 9.7862 12.7180 12.7389 13.7362 13.7713 14.5809 14.7191 k = 0.4189 0.2419 0.4689 ( 1168 PWs) bands (ev): -2.6333 -2.6218 0.1020 0.1853 3.0051 3.1985 5.0973 5.1121 9.7168 9.7333 12.8075 12.8243 13.8561 13.9021 14.5675 14.7039 k = 0.4155 0.2399 0.4800 ( 1168 PWs) bands (ev): -2.5807 -2.5692 0.1104 0.2010 2.8859 3.0869 5.0479 5.0626 9.6642 9.6810 12.8749 12.8886 13.9726 14.0323 14.5752 14.7063 k = 0.4122 0.2380 0.4910 ( 1168 PWs) bands (ev): -2.5272 -2.5157 0.1148 0.2128 2.7754 2.9839 4.9997 5.0143 9.6127 9.6295 12.9152 12.9278 14.0860 14.1613 14.6086 14.7304 k = 0.4088 0.2360 0.5020 ( 1168 PWs) bands (ev): -2.4729 -2.4616 0.1145 0.2198 2.6747 2.8907 4.9528 4.9674 9.5626 9.5793 12.9257 12.9399 14.1977 14.2887 14.6683 14.7782 k = 0.4054 0.2341 0.5131 ( 1168 PWs) bands (ev): -2.4183 -2.4073 0.1092 0.2215 2.5850 2.8079 4.9074 4.9219 9.5142 9.5306 12.9071 12.9252 14.3101 14.4142 14.7507 14.8493 k = 0.4020 0.2321 0.5241 ( 1168 PWs) bands (ev): -2.3638 -2.3531 0.0986 0.2173 2.5073 2.7365 4.8635 4.8779 9.4677 9.4836 12.8627 12.8865 14.4246 14.5373 14.8503 14.9406 k = 0.3986 0.2302 0.5351 ( 1166 PWs) bands (ev): -2.3099 -2.2996 0.0826 0.2068 2.4424 2.6770 4.8213 4.8357 9.4232 9.4386 12.7974 12.8275 14.5408 14.6576 14.9617 15.0482 k = 0.3953 0.2282 0.5462 ( 1162 PWs) bands (ev): -2.2572 -2.2474 0.0616 0.1902 2.3911 2.6298 4.7808 4.7952 9.3808 9.3956 12.7159 12.7524 14.6571 14.7741 15.0807 15.1678 k = 0.3919 0.2263 0.5572 ( 1164 PWs) bands (ev): -2.2065 -2.1973 0.0362 0.1680 2.3534 2.5950 4.7422 4.7566 9.3407 9.3547 12.6224 12.6647 14.7709 14.8858 15.2038 15.2954 k = 0.3885 0.2243 0.5682 ( 1160 PWs) bands (ev): -2.1587 -2.1502 0.0076 0.1412 2.3294 2.5725 4.7055 4.7200 9.3028 9.3160 12.5201 12.5676 14.8798 14.9916 15.3280 15.4267 k = 0.3851 0.2224 0.5793 ( 1160 PWs) bands (ev): -2.1148 -2.1071 -0.0229 0.1114 2.3186 2.5619 4.6708 4.6854 9.2673 9.2796 12.4114 12.4635 14.9816 15.0905 15.4489 15.5565 k = 0.3818 0.2204 0.5903 ( 1156 PWs) bands (ev): -2.0762 -2.0693 -0.0532 0.0806 2.3201 2.5625 4.6383 4.6529 9.2342 9.2456 12.2984 12.3545 15.0744 15.1819 15.5597 15.6763 k = 0.3784 0.2185 0.6013 ( 1156 PWs) bands (ev): -2.0443 -2.0381 -0.0813 0.0511 2.3331 2.5737 4.6078 4.6226 9.2036 9.2138 12.1826 12.2420 15.1569 15.2650 15.6500 15.7711 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -2.0205 -2.0150 -0.1048 0.0254 2.3565 2.5946 4.5796 4.5945 9.1753 9.1844 12.0651 12.1273 15.2277 15.3395 15.7095 15.8231 k = 0.6193-0.0820 0.4082 ( 1158 PWs) bands (ev): -1.9907 -1.9862 -0.1376 -0.0120 2.4078 2.6413 4.5349 4.5502 9.1305 9.1376 11.8643 11.9304 15.3357 15.4566 15.7848 15.8752 k = 0.6136-0.0919 0.4082 ( 1158 PWs) bands (ev): -1.9657 -1.9620 -0.1677 -0.0469 2.4669 2.6952 4.4921 4.5077 9.0872 9.0921 11.6604 11.7293 15.4421 15.5725 15.8665 15.9358 k = 0.6080-0.1017 0.4082 ( 1154 PWs) bands (ev): -1.9451 -1.9422 -0.1951 -0.0797 2.5333 2.7561 4.4512 4.4673 9.0453 9.0480 11.4551 11.5258 15.5470 15.6867 15.9534 16.0034 k = 0.6023-0.1115 0.4082 ( 1156 PWs) bands (ev): -1.9286 -1.9265 -0.2201 -0.1103 2.6065 2.8235 4.4123 4.4288 9.0048 9.0052 11.2500 11.3216 15.6503 15.7987 16.0444 16.0768 k = 0.5966-0.1214 0.4082 ( 1156 PWs) bands (ev): -1.9159 -1.9143 -0.2430 -0.1391 2.6860 2.8967 4.3754 4.3925 8.9636 8.9657 11.0463 11.1181 15.7521 15.9080 16.1382 16.1551 k = 0.5909-0.1312 0.4082 ( 1156 PWs) bands (ev): -1.9064 -1.9053 -0.2638 -0.1660 2.7709 2.9752 4.3406 4.3583 8.9231 8.9278 10.8456 10.9165 15.8522 16.0140 16.2339 16.2374 k = 0.5852-0.1411 0.4082 ( 1160 PWs) bands (ev): -1.8998 -1.8991 -0.2827 -0.1913 2.8605 3.0582 4.3080 4.3263 8.8835 8.8911 10.6488 10.7183 15.9508 16.1165 16.3228 16.3304 k = 0.5795-0.1509 0.4082 ( 1160 PWs) bands (ev): -1.8957 -1.8953 -0.2999 -0.2149 2.9540 3.1447 4.2777 4.2967 8.8446 8.8553 10.4575 10.5245 16.0476 16.2149 16.4106 16.4267 k = 0.5739-0.1607 0.4082 ( 1164 PWs) bands (ev): -1.8936 -1.8934 -0.3156 -0.2370 3.0502 3.2337 4.2497 4.2695 8.8061 8.8202 10.2728 10.3365 16.1425 16.3090 16.4995 16.5219 k = 0.5682-0.1706 0.4082 ( 1164 PWs) bands (ev): -1.8932 -1.8931 -0.3297 -0.2576 3.1481 3.3240 4.2242 4.2449 8.7677 8.7854 10.0962 10.1557 16.2353 16.3989 16.5887 16.6153 k = 0.5625-0.1804 0.4082 ( 1164 PWs) bands (ev): -1.8941 -1.8940 -0.3424 -0.2767 3.2465 3.4144 4.2014 4.2229 8.7290 8.7506 9.9293 9.9836 16.3256 16.4842 16.6768 16.7059 k = 0.5568-0.1903 0.4082 ( 1172 PWs) bands (ev): -1.8959 -1.8958 -0.3537 -0.2944 3.3440 3.5033 4.1816 4.2039 8.6895 8.7152 9.7738 9.8218 16.4131 16.5650 16.7629 16.7930 k = 0.5511-0.2001 0.4082 ( 1172 PWs) bands (ev): -1.8984 -1.8983 -0.3637 -0.3107 3.4389 3.5889 4.1653 4.1882 8.6488 8.6786 9.6314 9.6724 16.4973 16.6408 16.8458 16.8759 k = 0.5455-0.2099 0.4082 ( 1172 PWs) bands (ev): -1.9013 -1.9012 -0.3723 -0.3255 3.5297 3.6691 4.1529 4.1760 8.6066 8.6403 9.5039 9.5372 16.5776 16.7112 16.9246 16.9539 k = 0.5398-0.2198 0.4082 ( 1168 PWs) bands (ev): -1.9043 -1.9042 -0.3797 -0.3390 3.6141 3.7414 4.1455 4.1678 8.5629 8.5996 9.3926 9.4181 16.6533 16.7755 16.9986 17.0263 k = 0.5341-0.2296 0.4082 ( 1168 PWs) bands (ev): -1.9073 -1.9072 -0.3857 -0.3510 3.6902 3.8029 4.1441 4.1642 8.5186 8.5568 9.2986 9.3166 16.7236 16.8327 17.0670 17.0924 k = 0.5284-0.2395 0.4082 ( 1170 PWs) bands (ev): -1.9101 -1.9100 -0.3903 -0.3616 3.7557 3.8511 4.1495 4.1655 8.4752 8.5128 9.2219 9.2335 16.7876 16.8821 17.1290 17.1515 k = 0.5227-0.2493 0.4082 ( 1166 PWs) bands (ev): -1.9126 -1.9125 -0.3937 -0.3708 3.8092 3.8847 4.1611 4.1716 8.4352 8.4695 9.1618 9.1685 16.8443 16.9224 17.1838 17.2030 k = 0.5170-0.2592 0.4082 ( 1162 PWs) bands (ev): -1.9146 -1.9146 -0.3956 -0.3785 3.8501 3.9048 4.1763 4.1813 8.4014 8.4298 9.1171 9.1205 16.8924 16.9527 17.2305 17.2457 k = 0.5114-0.2690 0.4082 ( 1162 PWs) bands (ev): -1.9161 -1.9161 -0.3963 -0.3849 3.8793 3.9143 4.1907 4.1920 8.3766 8.3969 9.0863 9.0878 16.9310 16.9721 17.2673 17.2780 k = 0.5057-0.2788 0.4082 ( 1162 PWs) bands (ev): -1.9170 -1.9170 -0.3955 -0.3898 3.8988 3.9157 4.2005 4.2006 8.3630 8.3735 9.0685 9.0690 16.9589 16.9797 17.2923 17.2979 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -1.9174 -1.9174 -0.3934 -0.3934 3.9105 3.9105 4.2039 4.2039 8.3619 8.3619 9.0627 9.0627 16.9753 16.9753 17.3030 17.3030 Writing output data file BSb.save init_run : 4.99s CPU 13.36s WALL ( 1 calls) electrons : 68.25s CPU 72.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.22s CPU 1.25s WALL ( 1 calls) Called by electrons: c_bands : 68.21s CPU 71.88s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.82s WALL ( 1 calls) v_h : 0.02s CPU 0.07s WALL ( 1 calls) v_xc : 0.07s CPU 0.48s WALL ( 1 calls) newd : 0.24s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.12s WALL ( 399 calls) cegterg : 51.63s CPU 52.15s WALL ( 484 calls) Called by sum_band: Called by *egterg: h_psi : 31.27s CPU 34.10s WALL ( 7741 calls) s_psi : 1.19s CPU 2.16s WALL ( 7741 calls) g_psi : 0.05s CPU 0.06s WALL ( 6858 calls) cdiaghg : 10.65s CPU 10.72s WALL ( 7257 calls) cegterg:over : 4.41s CPU 3.15s WALL ( 6858 calls) cegterg:upda : 0.24s CPU 0.38s WALL ( 6858 calls) cegterg:last : 0.05s CPU 0.31s WALL ( 1714 calls) Called by h_psi: h_psi:vloc : 26.36s CPU 29.57s WALL ( 7741 calls) h_psi:vnl : 4.90s CPU 4.49s WALL ( 7741 calls) add_vuspsi : 0.41s CPU 1.38s WALL ( 7741 calls) General routines calbec : 4.47s CPU 3.04s WALL ( 7741 calls) fft : 0.20s CPU 0.99s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.61s CPU 28.11s WALL ( 335580 calls) interpolate : 0.03s CPU 0.05s WALL ( 4 calls) davcio : 0.03s CPU 1.02s WALL ( 798 calls) Parallel routines fft_scatter : 18.56s CPU 19.36s WALL ( 335603 calls) PWSCF : 1m36.87s CPU 2m37.29s WALL This run was terminated on: 11:13:16 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=