Program PWSCF v.5.1.1 starts on 27Aug2015 at 12:35: 0 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: ./TlN.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 12 3 498 202 32 Max 23 13 4 502 218 37 Sum 1099 613 187 23973 10081 1687 bravais-lattice index = 14 lattice parameter (alat) = 7.0446 a.u. unit-cell volume = 247.2081 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.044647 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 Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 Tl 13.00 204.38330 Tl( 1.00) N 5.00 14.00670 N( 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 0.1860602 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 0.1589969 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 0.1319336 0.3731644), 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 0.1243882), 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 0.2954545 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 0.7382812), 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 0.6914062), 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 0.6445312), 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 0.4101563), 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 0.3632812), 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 0.2695312), 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 0.2226562), 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 0.1757812), 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 0.1289062), 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 0.0820312), 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 0.0961538 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 0.2211538 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 0.6013513), 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 0.5813953), 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 0.4459459 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 0.3986487 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 0.6079545), wk = 0.0025063 k( 381) = ( 0.6022727 0.2045454 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 0.1704546 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 0.5454545), wk = 0.0025063 k( 392) = ( 0.5397727 0.0795455 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 0.0454546 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: 23973 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 10081 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 56, 26) NL pseudopotentials 0.02 Mb ( 28, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 502) G-vector shells 0.00 Mb ( 213) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 56, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.04 Mb ( 48, 2, 26) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./TlN.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.1 secs Computing kpt #: 2 total cpu time spent up to now is 40.3 secs Computing kpt #: 3 total cpu time spent up to now is 40.5 secs Computing kpt #: 4 total cpu time spent up to now is 40.7 secs Computing kpt #: 5 total cpu time spent up to now is 40.9 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 41.4 secs Computing kpt #: 8 total cpu time spent up to now is 41.6 secs Computing kpt #: 9 total cpu time spent up to now is 41.8 secs Computing kpt #: 10 total cpu time spent up to now is 42.1 secs Computing kpt #: 11 total cpu time spent up to now is 42.3 secs Computing kpt #: 12 total cpu time spent up to now is 42.5 secs Computing kpt #: 13 total cpu time spent up to now is 42.7 secs Computing kpt #: 14 total cpu time spent up to now is 42.9 secs Computing kpt #: 15 total cpu time spent up to now is 43.1 secs Computing kpt #: 16 total cpu time spent up to now is 43.3 secs Computing kpt #: 17 total cpu time spent up to now is 43.5 secs Computing kpt #: 18 total cpu time spent up to now is 43.8 secs Computing kpt #: 19 total cpu time spent up to now is 44.0 secs Computing kpt #: 20 total cpu time spent up to now is 44.2 secs Computing kpt #: 21 total cpu time spent up to now is 44.4 secs Computing kpt #: 22 total cpu time spent up to now is 44.6 secs Computing kpt #: 23 total cpu time spent up to now is 44.8 secs Computing kpt #: 24 total cpu time spent up to now is 45.1 secs Computing kpt #: 25 total cpu time spent up to now is 45.3 secs Computing kpt #: 26 total cpu time spent up to now is 45.5 secs Computing kpt #: 27 total cpu time spent up to now is 45.7 secs Computing kpt #: 28 total cpu time spent up to now is 45.9 secs Computing kpt #: 29 total cpu time spent up to now is 46.1 secs Computing kpt #: 30 total cpu time spent up to now is 46.4 secs Computing kpt #: 31 total cpu time spent up to now is 46.6 secs Computing kpt #: 32 total cpu time spent up to now is 46.8 secs Computing kpt #: 33 total cpu time spent up to now is 47.0 secs Computing kpt #: 34 total cpu time spent up to now is 47.3 secs Computing kpt #: 35 total cpu time spent up to now is 47.6 secs Computing kpt #: 36 total cpu time spent up to now is 47.9 secs Computing kpt #: 37 total cpu time spent up to now is 48.2 secs Computing kpt #: 38 total cpu time spent up to now is 48.5 secs Computing kpt #: 39 total cpu time spent up to now is 48.7 secs Computing kpt #: 40 total cpu time spent up to now is 48.9 secs Computing kpt #: 41 total cpu time spent up to now is 49.2 secs Computing kpt #: 42 total cpu time spent up to now is 49.6 secs Computing kpt #: 43 total cpu time spent up to now is 50.5 secs Computing kpt #: 44 total cpu time spent up to now is 50.8 secs Computing kpt #: 45 total cpu time spent up to now is 51.0 secs Computing kpt #: 46 total cpu time spent up to now is 51.6 secs Computing kpt #: 47 total cpu time spent up to now is 51.8 secs Computing kpt #: 48 total cpu time spent up to now is 52.1 secs Computing kpt #: 49 total cpu time spent up to now is 52.4 secs Computing kpt #: 50 total cpu time spent up to now is 52.7 secs Computing kpt #: 51 total cpu time spent up to now is 52.9 secs Computing kpt #: 52 total cpu time spent up to now is 53.1 secs Computing kpt #: 53 total cpu time spent up to now is 53.4 secs Computing kpt #: 54 total cpu time spent up to now is 53.6 secs Computing kpt #: 55 total cpu time spent up to now is 53.9 secs Computing kpt #: 56 total cpu time spent up to now is 54.3 secs Computing kpt #: 57 total cpu time spent up to now is 54.5 secs Computing kpt #: 58 total cpu time spent up to now is 54.7 secs Computing kpt #: 59 total cpu time spent up to now is 55.0 secs Computing kpt #: 60 total cpu time spent up to now is 55.3 secs Computing kpt #: 61 total cpu time spent up to now is 55.5 secs Computing kpt #: 62 total cpu time spent up to now is 55.8 secs Computing kpt #: 63 total cpu time spent up to now is 56.3 secs Computing kpt #: 64 total cpu time spent up to now is 56.5 secs Computing kpt #: 65 total cpu time spent up to now is 56.7 secs Computing kpt #: 66 total cpu time spent up to now is 56.9 secs Computing kpt #: 67 total cpu time spent up to now is 57.2 secs Computing kpt #: 68 total cpu time spent up to now is 57.5 secs Computing kpt #: 69 total cpu time spent up to now is 57.8 secs Computing kpt #: 70 total cpu time spent up to now is 58.1 secs Computing kpt #: 71 total cpu time spent up to now is 58.3 secs Computing kpt #: 72 total cpu time spent up to now is 58.5 secs Computing kpt #: 73 total cpu time spent up to now is 58.7 secs Computing kpt #: 74 total cpu time spent up to now is 59.0 secs Computing kpt #: 75 total cpu time spent up to now is 59.2 secs Computing kpt #: 76 total cpu time spent up to now is 59.4 secs Computing kpt #: 77 total cpu time spent up to now is 59.6 secs Computing kpt #: 78 total cpu time spent up to now is 59.9 secs Computing kpt #: 79 total cpu time spent up to now is 60.1 secs Computing kpt #: 80 total cpu time spent up to now is 60.3 secs Computing kpt #: 81 total cpu time spent up to now is 60.5 secs Computing kpt #: 82 total cpu time spent up to now is 60.8 secs Computing kpt #: 83 total cpu time spent up to now is 61.1 secs Computing kpt #: 84 total cpu time spent up to now is 61.3 secs Computing kpt #: 85 total cpu time spent up to now is 61.5 secs Computing kpt #: 86 total cpu time spent up to now is 61.7 secs Computing kpt #: 87 total cpu time spent up to now is 62.0 secs Computing kpt #: 88 total cpu time spent up to now is 62.3 secs Computing kpt #: 89 total cpu time spent up to now is 62.6 secs Computing kpt #: 90 total cpu time spent up to now is 62.8 secs Computing kpt #: 91 total cpu time spent up to now is 63.0 secs Computing kpt #: 92 total cpu time spent up to now is 63.2 secs Computing kpt #: 93 total cpu time spent up to now is 63.4 secs Computing kpt #: 94 total cpu time spent up to now is 63.6 secs Computing kpt #: 95 total cpu time spent up to now is 63.8 secs Computing kpt #: 96 total cpu time spent up to now is 64.1 secs Computing kpt #: 97 total cpu time spent up to now is 64.3 secs Computing kpt #: 98 total cpu time spent up to now is 64.5 secs Computing kpt #: 99 total cpu time spent up to now is 64.7 secs Computing kpt #: 100 total cpu time spent up to now is 64.9 secs Computing kpt #: 101 total cpu time spent up to now is 65.2 secs Computing kpt #: 102 total cpu time spent up to now is 65.4 secs Computing kpt #: 103 total cpu time spent up to now is 65.6 secs Computing kpt #: 104 total cpu time spent up to now is 65.9 secs Computing kpt #: 105 total cpu time spent up to now is 66.1 secs Computing kpt #: 106 total cpu time spent up to now is 66.4 secs Computing kpt #: 107 total cpu time spent up to now is 66.7 secs Computing kpt #: 108 total cpu time spent up to now is 67.0 secs Computing kpt #: 109 total cpu time spent up to now is 67.2 secs Computing kpt #: 110 total cpu time spent up to now is 67.5 secs Computing kpt #: 111 total cpu time spent up to now is 67.7 secs Computing kpt #: 112 total cpu time spent up to now is 67.9 secs Computing kpt #: 113 total cpu time spent up to now is 68.2 secs Computing kpt #: 114 total cpu time spent up to now is 68.4 secs Computing kpt #: 115 total cpu time spent up to now is 68.6 secs Computing kpt #: 116 total cpu time spent up to now is 68.9 secs Computing kpt #: 117 total cpu time spent up to now is 69.1 secs Computing kpt #: 118 total cpu time spent up to now is 69.4 secs Computing kpt #: 119 total cpu time spent up to now is 69.6 secs Computing kpt #: 120 total cpu time spent up to now is 69.8 secs Computing kpt #: 121 total cpu time spent up to now is 70.1 secs Computing kpt #: 122 total cpu time spent up to now is 70.3 secs Computing kpt #: 123 total cpu time spent up to now is 70.5 secs Computing kpt #: 124 total cpu time spent up to now is 70.8 secs Computing kpt #: 125 total cpu time spent up to now is 71.0 secs Computing kpt #: 126 total cpu time spent up to now is 71.3 secs Computing kpt #: 127 total cpu time spent up to now is 71.5 secs Computing kpt #: 128 total cpu time spent up to now is 71.8 secs Computing kpt #: 129 total cpu time spent up to now is 72.0 secs Computing kpt #: 130 total cpu time spent up to now is 72.3 secs Computing kpt #: 131 total cpu time spent up to now is 72.5 secs Computing kpt #: 132 total cpu time spent up to now is 72.8 secs Computing kpt #: 133 total cpu time spent up to now is 73.1 secs Computing kpt #: 134 total cpu time spent up to now is 73.3 secs Computing kpt #: 135 total cpu time spent up to now is 73.5 secs Computing kpt #: 136 total cpu time spent up to now is 73.8 secs Computing kpt #: 137 total cpu time spent up to now is 74.0 secs Computing kpt #: 138 total cpu time spent up to now is 74.2 secs Computing kpt #: 139 total cpu time spent up to now is 74.4 secs Computing kpt #: 140 total cpu time spent up to now is 74.6 secs Computing kpt #: 141 total cpu time spent up to now is 74.8 secs Computing kpt #: 142 total cpu time spent up to now is 75.0 secs Computing kpt #: 143 total cpu time spent up to now is 75.2 secs Computing kpt #: 144 total cpu time spent up to now is 75.5 secs Computing kpt #: 145 total cpu time spent up to now is 75.7 secs Computing kpt #: 146 total cpu time spent up to now is 75.9 secs Computing kpt #: 147 total cpu time spent up to now is 76.1 secs Computing kpt #: 148 total cpu time spent up to now is 76.3 secs Computing kpt #: 149 total cpu time spent up to now is 76.5 secs Computing kpt #: 150 total cpu time spent up to now is 76.8 secs Computing kpt #: 151 total cpu time spent up to now is 77.3 secs Computing kpt #: 152 total cpu time spent up to now is 77.7 secs Computing kpt #: 153 total cpu time spent up to now is 78.2 secs Computing kpt #: 154 total cpu time spent up to now is 78.5 secs Computing kpt #: 155 total cpu time spent up to now is 78.8 secs Computing kpt #: 156 total cpu time spent up to now is 79.0 secs Computing kpt #: 157 total cpu time spent up to now is 79.3 secs Computing kpt #: 158 total cpu time spent up to now is 79.6 secs Computing kpt #: 159 total cpu time spent up to now is 80.0 secs Computing kpt #: 160 total cpu time spent up to now is 80.3 secs Computing kpt #: 161 total cpu time spent up to now is 80.5 secs Computing kpt #: 162 total cpu time spent up to now is 80.7 secs Computing kpt #: 163 total cpu time spent up to now is 81.1 secs Computing kpt #: 164 total cpu time spent up to now is 81.3 secs Computing kpt #: 165 total cpu time spent up to now is 81.5 secs Computing kpt #: 166 total cpu time spent up to now is 81.8 secs Computing kpt #: 167 total cpu time spent up to now is 82.0 secs Computing kpt #: 168 total cpu time spent up to now is 82.2 secs Computing kpt #: 169 total cpu time spent up to now is 82.7 secs Computing kpt #: 170 total cpu time spent up to now is 82.9 secs Computing kpt #: 171 total cpu time spent up to now is 83.1 secs Computing kpt #: 172 total cpu time spent up to now is 83.3 secs Computing kpt #: 173 total cpu time spent up to now is 83.5 secs Computing kpt #: 174 total cpu time spent up to now is 84.0 secs Computing kpt #: 175 total cpu time spent up to now is 84.2 secs Computing kpt #: 176 total cpu time spent up to now is 84.4 secs Computing kpt #: 177 total cpu time spent up to now is 84.7 secs Computing kpt #: 178 total cpu time spent up to now is 84.9 secs Computing kpt #: 179 total cpu time spent up to now is 85.1 secs Computing kpt #: 180 total cpu time spent up to now is 85.5 secs Computing kpt #: 181 total cpu time spent up to now is 86.0 secs Computing kpt #: 182 total cpu time spent up to now is 86.3 secs Computing kpt #: 183 total cpu time spent up to now is 86.6 secs Computing kpt #: 184 total cpu time spent up to now is 86.8 secs Computing kpt #: 185 total cpu time spent up to now is 87.0 secs Computing kpt #: 186 total cpu time spent up to now is 87.2 secs Computing kpt #: 187 total cpu time spent up to now is 87.6 secs Computing kpt #: 188 total cpu time spent up to now is 87.8 secs Computing kpt #: 189 total cpu time spent up to now is 88.0 secs Computing kpt #: 190 total cpu time spent up to now is 88.3 secs Computing kpt #: 191 total cpu time spent up to now is 88.5 secs Computing kpt #: 192 total cpu time spent up to now is 88.7 secs Computing kpt #: 193 total cpu time spent up to now is 88.9 secs Computing kpt #: 194 total cpu time spent up to now is 89.5 secs Computing kpt #: 195 total cpu time spent up to now is 89.7 secs Computing kpt #: 196 total cpu time spent up to now is 89.9 secs Computing kpt #: 197 total cpu time spent up to now is 90.2 secs Computing kpt #: 198 total cpu time spent up to now is 90.6 secs Computing kpt #: 199 total cpu time spent up to now is 91.1 secs Computing kpt #: 200 total cpu time spent up to now is 91.4 secs Computing kpt #: 201 total cpu time spent up to now is 91.7 secs Computing kpt #: 202 total cpu time spent up to now is 92.1 secs Computing kpt #: 203 total cpu time spent up to now is 92.4 secs Computing kpt #: 204 total cpu time spent up to now is 92.7 secs Computing kpt #: 205 total cpu time spent up to now is 92.9 secs Computing kpt #: 206 total cpu time spent up to now is 93.2 secs Computing kpt #: 207 total cpu time spent up to now is 93.4 secs Computing kpt #: 208 total cpu time spent up to now is 93.8 secs Computing kpt #: 209 total cpu time spent up to now is 94.0 secs Computing kpt #: 210 total cpu time spent up to now is 94.3 secs Computing kpt #: 211 total cpu time spent up to now is 94.6 secs Computing kpt #: 212 total cpu time spent up to now is 94.8 secs Computing kpt #: 213 total cpu time spent up to now is 95.0 secs Computing kpt #: 214 total cpu time spent up to now is 95.2 secs Computing kpt #: 215 total cpu time spent up to now is 95.4 secs Computing kpt #: 216 total cpu time spent up to now is 95.6 secs Computing kpt #: 217 total cpu time spent up to now is 95.9 secs Computing kpt #: 218 total cpu time spent up to now is 96.1 secs Computing kpt #: 219 total cpu time spent up to now is 96.4 secs Computing kpt #: 220 total cpu time spent up to now is 96.6 secs Computing kpt #: 221 total cpu time spent up to now is 96.9 secs Computing kpt #: 222 total cpu time spent up to now is 97.2 secs Computing kpt #: 223 total cpu time spent up to now is 97.4 secs Computing kpt #: 224 total cpu time spent up to now is 97.7 secs Computing kpt #: 225 total cpu time spent up to now is 97.9 secs Computing kpt #: 226 total cpu time spent up to now is 98.2 secs Computing kpt #: 227 total cpu time spent up to now is 98.4 secs Computing kpt #: 228 total cpu time spent up to now is 98.6 secs Computing kpt #: 229 total cpu time spent up to now is 98.9 secs Computing kpt #: 230 total cpu time spent up to now is 99.1 secs Computing kpt #: 231 total cpu time spent up to now is 99.3 secs Computing kpt #: 232 total cpu time spent up to now is 99.5 secs Computing kpt #: 233 total cpu time spent up to now is 99.7 secs Computing kpt #: 234 total cpu time spent up to now is 99.9 secs Computing kpt #: 235 total cpu time spent up to now is 100.2 secs Computing kpt #: 236 total cpu time spent up to now is 100.4 secs Computing kpt #: 237 total cpu time spent up to now is 100.6 secs Computing kpt #: 238 total cpu time spent up to now is 100.8 secs Computing kpt #: 239 total cpu time spent up to now is 101.1 secs Computing kpt #: 240 total cpu time spent up to now is 101.3 secs Computing kpt #: 241 total cpu time spent up to now is 101.5 secs Computing kpt #: 242 total cpu time spent up to now is 101.8 secs Computing kpt #: 243 total cpu time spent up to now is 102.1 secs Computing kpt #: 244 total cpu time spent up to now is 102.3 secs Computing kpt #: 245 total cpu time spent up to now is 102.6 secs Computing kpt #: 246 total cpu time spent up to now is 102.9 secs Computing kpt #: 247 total cpu time spent up to now is 103.2 secs Computing kpt #: 248 total cpu time spent up to now is 103.5 secs Computing kpt #: 249 total cpu time spent up to now is 103.8 secs Computing kpt #: 250 total cpu time spent up to now is 104.1 secs Computing kpt #: 251 total cpu time spent up to now is 104.3 secs Computing kpt #: 252 total cpu time spent up to now is 104.7 secs Computing kpt #: 253 total cpu time spent up to now is 104.9 secs Computing kpt #: 254 total cpu time spent up to now is 105.1 secs Computing kpt #: 255 total cpu time spent up to now is 105.4 secs Computing kpt #: 256 total cpu time spent up to now is 105.6 secs Computing kpt #: 257 total cpu time spent up to now is 105.8 secs Computing kpt #: 258 total cpu time spent up to now is 106.0 secs Computing kpt #: 259 total cpu time spent up to now is 106.3 secs Computing kpt #: 260 total cpu time spent up to now is 106.5 secs Computing kpt #: 261 total cpu time spent up to now is 106.7 secs Computing kpt #: 262 total cpu time spent up to now is 106.9 secs Computing kpt #: 263 total cpu time spent up to now is 107.2 secs Computing kpt #: 264 total cpu time spent up to now is 107.5 secs Computing kpt #: 265 total cpu time spent up to now is 107.8 secs Computing kpt #: 266 total cpu time spent up to now is 108.0 secs Computing kpt #: 267 total cpu time spent up to now is 108.5 secs Computing kpt #: 268 total cpu time spent up to now is 109.1 secs Computing kpt #: 269 total cpu time spent up to now is 109.4 secs Computing kpt #: 270 total cpu time spent up to now is 109.7 secs Computing kpt #: 271 total cpu time spent up to now is 110.0 secs Computing kpt #: 272 total cpu time spent up to now is 110.3 secs Computing kpt #: 273 total cpu time spent up to now is 110.5 secs Computing kpt #: 274 total cpu time spent up to now is 110.8 secs Computing kpt #: 275 total cpu time spent up to now is 111.2 secs Computing kpt #: 276 total cpu time spent up to now is 111.6 secs Computing kpt #: 277 total cpu time spent up to now is 111.9 secs Computing kpt #: 278 total cpu time spent up to now is 112.2 secs Computing kpt #: 279 total cpu time spent up to now is 112.5 secs Computing kpt #: 280 total cpu time spent up to now is 112.8 secs Computing kpt #: 281 total cpu time spent up to now is 113.1 secs Computing kpt #: 282 total cpu time spent up to now is 113.3 secs Computing kpt #: 283 total cpu time spent up to now is 113.5 secs Computing kpt #: 284 total cpu time spent up to now is 113.7 secs Computing kpt #: 285 total cpu time spent up to now is 113.9 secs Computing kpt #: 286 total cpu time spent up to now is 114.2 secs Computing kpt #: 287 total cpu time spent up to now is 114.4 secs Computing kpt #: 288 total cpu time spent up to now is 114.8 secs Computing kpt #: 289 total cpu time spent up to now is 115.1 secs Computing kpt #: 290 total cpu time spent up to now is 115.3 secs Computing kpt #: 291 total cpu time spent up to now is 115.6 secs Computing kpt #: 292 total cpu time spent up to now is 115.8 secs Computing kpt #: 293 total cpu time spent up to now is 116.0 secs Computing kpt #: 294 total cpu time spent up to now is 116.3 secs Computing kpt #: 295 total cpu time spent up to now is 116.5 secs Computing kpt #: 296 total cpu time spent up to now is 116.7 secs Computing kpt #: 297 total cpu time spent up to now is 117.0 secs Computing kpt #: 298 total cpu time spent up to now is 117.2 secs Computing kpt #: 299 total cpu time spent up to now is 117.4 secs Computing kpt #: 300 total cpu time spent up to now is 117.6 secs Computing kpt #: 301 total cpu time spent up to now is 117.8 secs Computing kpt #: 302 total cpu time spent up to now is 118.0 secs Computing kpt #: 303 total cpu time spent up to now is 118.2 secs Computing kpt #: 304 total cpu time spent up to now is 118.4 secs Computing kpt #: 305 total cpu time spent up to now is 118.7 secs Computing kpt #: 306 total cpu time spent up to now is 118.9 secs Computing kpt #: 307 total cpu time spent up to now is 119.1 secs Computing kpt #: 308 total cpu time spent up to now is 119.3 secs Computing kpt #: 309 total cpu time spent up to now is 119.6 secs Computing kpt #: 310 total cpu time spent up to now is 119.8 secs Computing kpt #: 311 total cpu time spent up to now is 120.1 secs Computing kpt #: 312 total cpu time spent up to now is 120.3 secs Computing kpt #: 313 total cpu time spent up to now is 120.5 secs Computing kpt #: 314 total cpu time spent up to now is 120.8 secs Computing kpt #: 315 total cpu time spent up to now is 121.1 secs Computing kpt #: 316 total cpu time spent up to now is 121.3 secs Computing kpt #: 317 total cpu time spent up to now is 121.6 secs Computing kpt #: 318 total cpu time spent up to now is 121.9 secs Computing kpt #: 319 total cpu time spent up to now is 122.2 secs Computing kpt #: 320 total cpu time spent up to now is 122.4 secs Computing kpt #: 321 total cpu time spent up to now is 122.6 secs Computing kpt #: 322 total cpu time spent up to now is 122.8 secs Computing kpt #: 323 total cpu time spent up to now is 123.0 secs Computing kpt #: 324 total cpu time spent up to now is 123.3 secs Computing kpt #: 325 total cpu time spent up to now is 123.5 secs Computing kpt #: 326 total cpu time spent up to now is 123.7 secs Computing kpt #: 327 total cpu time spent up to now is 123.9 secs Computing kpt #: 328 total cpu time spent up to now is 124.1 secs Computing kpt #: 329 total cpu time spent up to now is 124.4 secs Computing kpt #: 330 total cpu time spent up to now is 124.6 secs Computing kpt #: 331 total cpu time spent up to now is 124.8 secs Computing kpt #: 332 total cpu time spent up to now is 125.1 secs Computing kpt #: 333 total cpu time spent up to now is 125.4 secs Computing kpt #: 334 total cpu time spent up to now is 125.7 secs Computing kpt #: 335 total cpu time spent up to now is 126.0 secs Computing kpt #: 336 total cpu time spent up to now is 126.3 secs Computing kpt #: 337 total cpu time spent up to now is 126.6 secs Computing kpt #: 338 total cpu time spent up to now is 127.2 secs Computing kpt #: 339 total cpu time spent up to now is 127.6 secs Computing kpt #: 340 total cpu time spent up to now is 128.0 secs Computing kpt #: 341 total cpu time spent up to now is 128.3 secs Computing kpt #: 342 total cpu time spent up to now is 128.8 secs Computing kpt #: 343 total cpu time spent up to now is 129.6 secs Computing kpt #: 344 total cpu time spent up to now is 130.2 secs Computing kpt #: 345 total cpu time spent up to now is 130.6 secs Computing kpt #: 346 total cpu time spent up to now is 130.8 secs Computing kpt #: 347 total cpu time spent up to now is 131.0 secs Computing kpt #: 348 total cpu time spent up to now is 131.3 secs Computing kpt #: 349 total cpu time spent up to now is 131.5 secs Computing kpt #: 350 total cpu time spent up to now is 131.7 secs Computing kpt #: 351 total cpu time spent up to now is 131.9 secs Computing kpt #: 352 total cpu time spent up to now is 132.1 secs Computing kpt #: 353 total cpu time spent up to now is 132.4 secs Computing kpt #: 354 total cpu time spent up to now is 132.6 secs Computing kpt #: 355 total cpu time spent up to now is 132.8 secs Computing kpt #: 356 total cpu time spent up to now is 133.0 secs Computing kpt #: 357 total cpu time spent up to now is 133.2 secs Computing kpt #: 358 total cpu time spent up to now is 133.4 secs Computing kpt #: 359 total cpu time spent up to now is 133.7 secs Computing kpt #: 360 total cpu time spent up to now is 133.9 secs Computing kpt #: 361 total cpu time spent up to now is 134.2 secs Computing kpt #: 362 total cpu time spent up to now is 134.4 secs Computing kpt #: 363 total cpu time spent up to now is 134.6 secs Computing kpt #: 364 total cpu time spent up to now is 134.9 secs Computing kpt #: 365 total cpu time spent up to now is 135.2 secs Computing kpt #: 366 total cpu time spent up to now is 135.5 secs Computing kpt #: 367 total cpu time spent up to now is 135.7 secs Computing kpt #: 368 total cpu time spent up to now is 136.1 secs Computing kpt #: 369 total cpu time spent up to now is 136.4 secs Computing kpt #: 370 total cpu time spent up to now is 136.6 secs Computing kpt #: 371 total cpu time spent up to now is 136.8 secs Computing kpt #: 372 total cpu time spent up to now is 137.2 secs Computing kpt #: 373 total cpu time spent up to now is 137.6 secs Computing kpt #: 374 total cpu time spent up to now is 138.0 secs Computing kpt #: 375 total cpu time spent up to now is 138.5 secs Computing kpt #: 376 total cpu time spent up to now is 138.7 secs Computing kpt #: 377 total cpu time spent up to now is 138.9 secs Computing kpt #: 378 total cpu time spent up to now is 139.2 secs Computing kpt #: 379 total cpu time spent up to now is 139.4 secs Computing kpt #: 380 total cpu time spent up to now is 139.6 secs Computing kpt #: 381 total cpu time spent up to now is 139.9 secs Computing kpt #: 382 total cpu time spent up to now is 140.1 secs Computing kpt #: 383 total cpu time spent up to now is 140.3 secs Computing kpt #: 384 total cpu time spent up to now is 140.6 secs Computing kpt #: 385 total cpu time spent up to now is 140.8 secs Computing kpt #: 386 total cpu time spent up to now is 141.1 secs Computing kpt #: 387 total cpu time spent up to now is 141.3 secs Computing kpt #: 388 total cpu time spent up to now is 141.6 secs Computing kpt #: 389 total cpu time spent up to now is 141.9 secs Computing kpt #: 390 total cpu time spent up to now is 142.2 secs Computing kpt #: 391 total cpu time spent up to now is 142.4 secs Computing kpt #: 392 total cpu time spent up to now is 142.6 secs Computing kpt #: 393 total cpu time spent up to now is 142.8 secs Computing kpt #: 394 total cpu time spent up to now is 143.1 secs Computing kpt #: 395 total cpu time spent up to now is 143.4 secs Computing kpt #: 396 total cpu time spent up to now is 143.6 secs Computing kpt #: 397 total cpu time spent up to now is 143.8 secs Computing kpt #: 398 total cpu time spent up to now is 144.1 secs Computing kpt #: 399 total cpu time spent up to now is 144.4 secs ethr = 5.56E-11, avg # of iterations = 14.3 total cpu time spent up to now is 144.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.6040 -5.6040 -3.0134 -3.0134 -3.0134 -3.0134 -1.1714 -1.1714 -0.7790 -0.7790 -0.7790 -0.7790 6.6256 6.6256 8.7807 8.7807 8.7807 8.7807 8.8096 8.8096 15.6514 15.6514 18.0611 18.0611 18.0611 18.0611 k = 0.0083-0.0048 0.0068 ( 1243 PWs) bands (ev): -5.6035 -5.6035 -3.0143 -3.0143 -3.0120 -3.0120 -1.1712 -1.1712 -0.7809 -0.7809 -0.7770 -0.7770 6.6226 6.6226 8.7766 8.7766 8.7827 8.7827 8.8118 8.8118 15.6506 15.6506 18.0523 18.0523 18.0612 18.0612 k = 0.0167-0.0096 0.0136 ( 1243 PWs) bands (ev): -5.6020 -5.6020 -3.0148 -3.0148 -3.0102 -3.0102 -1.1704 -1.1704 -0.7827 -0.7827 -0.7749 -0.7749 6.6137 6.6137 8.7674 8.7674 8.7853 8.7853 8.8186 8.8186 15.6479 15.6479 18.0266 18.0266 18.0614 18.0614 k = 0.0250-0.0144 0.0204 ( 1243 PWs) bands (ev): -5.5996 -5.5996 -3.0149 -3.0149 -3.0080 -3.0080 -1.1690 -1.1690 -0.7844 -0.7844 -0.7726 -0.7726 6.5989 6.5989 8.7539 8.7540 8.7854 8.7854 8.8322 8.8322 15.6434 15.6434 17.9854 17.9854 18.0618 18.0618 k = 0.0333-0.0192 0.0272 ( 1243 PWs) bands (ev): -5.5962 -5.5962 -3.0146 -3.0146 -3.0053 -3.0053 -1.1671 -1.1671 -0.7860 -0.7860 -0.7702 -0.7702 6.5786 6.5786 8.7368 8.7368 8.7814 8.7814 8.8533 8.8534 15.6367 15.6367 17.9311 17.9311 18.0624 18.0624 k = 0.0417-0.0241 0.0340 ( 1243 PWs) bands (ev): -5.5918 -5.5918 -3.0140 -3.0140 -3.0020 -3.0020 -1.1647 -1.1647 -0.7875 -0.7875 -0.7676 -0.7676 6.5531 6.5531 8.7163 8.7163 8.7734 8.7734 8.8814 8.8814 15.6276 15.6276 17.8665 17.8665 18.0633 18.0633 k = 0.0500-0.0289 0.0408 ( 1243 PWs) bands (ev): -5.5866 -5.5865 -3.0130 -3.0130 -2.9982 -2.9982 -1.1617 -1.1617 -0.7890 -0.7890 -0.7649 -0.7649 6.5227 6.5227 8.6926 8.6926 8.7618 8.7618 8.9156 8.9156 15.6157 15.6157 17.7943 17.7943 18.0645 18.0645 k = 0.0583-0.0337 0.0476 ( 1251 PWs) bands (ev): -5.5804 -5.5804 -3.0118 -3.0118 -2.9939 -2.9939 -1.1582 -1.1582 -0.7905 -0.7905 -0.7619 -0.7619 6.4878 6.4878 8.6657 8.6657 8.7468 8.7468 8.9551 8.9551 15.6005 15.6005 17.7175 17.7175 18.0662 18.0662 k = 0.0667-0.0385 0.0544 ( 1251 PWs) bands (ev): -5.5733 -5.5733 -3.0102 -3.0102 -2.9890 -2.9890 -1.1541 -1.1541 -0.7919 -0.7919 -0.7587 -0.7587 6.4488 6.4488 8.6357 8.6357 8.7287 8.7287 8.9996 8.9996 15.5814 15.5815 17.6385 17.6386 18.0685 18.0685 k = 0.0750-0.0433 0.0612 ( 1255 PWs) bands (ev): -5.5654 -5.5654 -3.0083 -3.0083 -2.9835 -2.9835 -1.1495 -1.1495 -0.7932 -0.7932 -0.7553 -0.7553 6.4061 6.4061 8.6029 8.6029 8.7075 8.7075 9.0485 9.0485 15.5580 15.5580 17.5599 17.5599 18.0713 18.0713 k = 0.0833-0.0481 0.0680 ( 1255 PWs) bands (ev): -5.5567 -5.5567 -3.0062 -3.0062 -2.9774 -2.9774 -1.1444 -1.1444 -0.7945 -0.7945 -0.7516 -0.7516 6.3599 6.3599 8.5673 8.5673 8.6834 8.6834 9.1014 9.1014 15.5295 15.5296 17.4836 17.4836 18.0750 18.0750 k = 0.0917-0.0529 0.0748 ( 1263 PWs) bands (ev): -5.5473 -5.5473 -3.0038 -3.0038 -2.9707 -2.9707 -1.1387 -1.1387 -0.7957 -0.7957 -0.7477 -0.7477 6.3107 6.3108 8.5289 8.5289 8.6565 8.6565 9.1577 9.1577 15.4954 15.4955 17.4116 17.4116 18.0795 18.0795 k = 0.1000-0.0577 0.0816 ( 1271 PWs) bands (ev): -5.5371 -5.5371 -3.0012 -3.0012 -2.9633 -2.9633 -1.1325 -1.1325 -0.7969 -0.7969 -0.7435 -0.7435 6.2588 6.2588 8.4880 8.4880 8.6268 8.6268 9.2172 9.2172 15.4552 15.4552 17.3453 17.3453 18.0850 18.0850 k = 0.1083-0.0625 0.0885 ( 1271 PWs) bands (ev): -5.5262 -5.5262 -2.9983 -2.9983 -2.9552 -2.9552 -1.1258 -1.1258 -0.7979 -0.7979 -0.7390 -0.7390 6.2044 6.2044 8.4446 8.4446 8.5945 8.5945 9.2794 9.2794 15.4084 15.4085 17.2859 17.2859 18.0916 18.0916 k = 0.1167-0.0674 0.0953 ( 1271 PWs) bands (ev): -5.5147 -5.5147 -2.9952 -2.9952 -2.9464 -2.9464 -1.1185 -1.1185 -0.7989 -0.7989 -0.7341 -0.7341 6.1477 6.1477 8.3990 8.3990 8.5598 8.5598 9.3442 9.3442 15.3549 15.3550 17.2344 17.2344 18.0993 18.0993 k = 0.1250-0.0722 0.1021 ( 1279 PWs) bands (ev): -5.5026 -5.5026 -2.9920 -2.9920 -2.9370 -2.9370 -1.1107 -1.1107 -0.7997 -0.7997 -0.7290 -0.7290 6.0890 6.0890 8.3513 8.3513 8.5227 8.5227 9.4110 9.4110 15.2947 15.2948 17.1912 17.1912 18.1083 18.1083 k = 0.1333-0.0770 0.1089 ( 1275 PWs) bands (ev): -5.4900 -5.4900 -2.9885 -2.9885 -2.9267 -2.9267 -1.1024 -1.1024 -0.8004 -0.8004 -0.7234 -0.7234 6.0284 6.0284 8.3015 8.3015 8.4835 8.4835 9.4798 9.4798 15.2280 15.2281 17.1565 17.1565 18.1187 18.1187 k = 0.1417-0.0818 0.1157 ( 1275 PWs) bands (ev): -5.4769 -5.4769 -2.9849 -2.9849 -2.9157 -2.9157 -1.0936 -1.0936 -0.8009 -0.8009 -0.7176 -0.7176 5.9660 5.9661 8.2500 8.2500 8.4421 8.4421 9.5502 9.5502 15.1554 15.1555 17.1303 17.1303 18.1304 18.1304 k = 0.1500-0.0866 0.1225 ( 1275 PWs) bands (ev): -5.4634 -5.4634 -2.9811 -2.9811 -2.9040 -2.9040 -1.0843 -1.0843 -0.8012 -0.8012 -0.7113 -0.7113 5.9021 5.9021 8.1968 8.1968 8.3989 8.3989 9.6219 9.6219 15.0774 15.0775 17.1121 17.1122 18.1437 18.1437 k = 0.1583-0.0914 0.1293 ( 1275 PWs) bands (ev): -5.4496 -5.4496 -2.9772 -2.9772 -2.8915 -2.8915 -1.0746 -1.0746 -0.8012 -0.8012 -0.7047 -0.7047 5.8366 5.8366 8.1421 8.1421 8.3538 8.3538 9.6947 9.6947 14.9948 14.9949 17.1016 17.1017 18.1585 18.1585 k = 0.1667-0.0962 0.1361 ( 1283 PWs) bands (ev): -5.4355 -5.4354 -2.9732 -2.9732 -2.8782 -2.8782 -1.0644 -1.0644 -0.8010 -0.8010 -0.6976 -0.6976 5.7697 5.7697 8.0860 8.0860 8.3071 8.3071 9.7685 9.7685 14.9084 14.9084 17.0981 17.0982 18.1748 18.1748 k = 0.1750-0.1010 0.1429 ( 1283 PWs) bands (ev): -5.4211 -5.4211 -2.9690 -2.9690 -2.8640 -2.8640 -1.0538 -1.0538 -0.8004 -0.8004 -0.6901 -0.6901 5.7015 5.7015 8.0287 8.0287 8.2588 8.2588 9.8431 9.8431 14.8189 14.8189 17.1011 17.1011 18.1927 18.1927 k = 0.1833-0.1058 0.1497 ( 1283 PWs) bands (ev): -5.4066 -5.4066 -2.9648 -2.9648 -2.8491 -2.8491 -1.0429 -1.0429 -0.7995 -0.7995 -0.6822 -0.6822 5.6320 5.6320 7.9705 7.9705 8.2093 8.2093 9.9182 9.9182 14.7271 14.7272 17.1097 17.1097 18.2122 18.2122 k = 0.1917-0.1107 0.1565 ( 1295 PWs) bands (ev): -5.3920 -5.3920 -2.9606 -2.9606 -2.8335 -2.8335 -1.0318 -1.0318 -0.7981 -0.7981 -0.6739 -0.6739 5.5613 5.5613 7.9113 7.9113 8.1585 8.1585 9.9937 9.9937 14.6338 14.6338 17.1235 17.1235 18.2333 18.2333 k = 0.2000-0.1155 0.1633 ( 1295 PWs) bands (ev): -5.3773 -5.3773 -2.9563 -2.9563 -2.8170 -2.8170 -1.0204 -1.0204 -0.7961 -0.7961 -0.6650 -0.6650 5.4894 5.4894 7.8516 7.8516 8.1067 8.1067 10.0694 10.0694 14.5395 14.5395 17.1419 17.1419 18.2560 18.2560 k = 0.2083-0.1203 0.1701 ( 1291 PWs) bands (ev): -5.3627 -5.3627 -2.9519 -2.9519 -2.7997 -2.7997 -1.0089 -1.0089 -0.7935 -0.7935 -0.6556 -0.6556 5.4165 5.4165 7.7913 7.7913 8.0540 8.0540 10.1451 10.1452 14.4448 14.4449 17.1644 17.1644 18.2801 18.2801 k = 0.2167-0.1251 0.1769 ( 1283 PWs) bands (ev): -5.3482 -5.3481 -2.9475 -2.9475 -2.7816 -2.7816 -0.9973 -0.9973 -0.7902 -0.7902 -0.6456 -0.6456 5.3425 5.3425 7.7307 7.7307 8.0007 8.0007 10.2208 10.2208 14.3503 14.3504 17.1904 17.1905 18.3058 18.3058 k = 0.2250-0.1299 0.1837 ( 1279 PWs) bands (ev): -5.3337 -5.3337 -2.9431 -2.9431 -2.7629 -2.7629 -0.9859 -0.9859 -0.7860 -0.7860 -0.6351 -0.6351 5.2675 5.2675 7.6698 7.6698 7.9467 7.9467 10.2962 10.2962 14.2564 14.2564 17.2197 17.2197 18.3329 18.3329 k = 0.2333-0.1347 0.1905 ( 1283 PWs) bands (ev): -5.3195 -5.3195 -2.9388 -2.9388 -2.7435 -2.7435 -0.9747 -0.9747 -0.7810 -0.7810 -0.6239 -0.6239 5.1916 5.1916 7.6089 7.6089 7.8923 7.8923 10.3711 10.3711 14.1634 14.1634 17.2517 17.2517 18.3613 18.3613 k = 0.2417-0.1395 0.1973 ( 1283 PWs) bands (ev): -5.3055 -5.3055 -2.9345 -2.9345 -2.7234 -2.7234 -0.9639 -0.9639 -0.7749 -0.7749 -0.6121 -0.6121 5.1148 5.1148 7.5481 7.5481 7.8376 7.8376 10.4455 10.4455 14.0716 14.0717 17.2861 17.2861 18.3910 18.3910 k = 0.2500-0.1443 0.2041 ( 1283 PWs) bands (ev): -5.2918 -5.2918 -2.9302 -2.9302 -2.7027 -2.7027 -0.9535 -0.9535 -0.7676 -0.7676 -0.5995 -0.5995 5.0371 5.0371 7.4876 7.4876 7.7828 7.7828 10.5191 10.5191 13.9815 13.9816 17.3227 17.3227 18.4216 18.4216 k = 0.2583-0.1491 0.2109 ( 1283 PWs) bands (ev): -5.2785 -5.2784 -2.9259 -2.9259 -2.6815 -2.6815 -0.9438 -0.9438 -0.7592 -0.7592 -0.5861 -0.5861 4.9588 4.9588 7.4274 7.4274 7.7281 7.7281 10.5919 10.5919 13.8932 13.8932 17.3610 17.3610 18.4530 18.4530 k = 0.2667-0.1540 0.2177 ( 1283 PWs) bands (ev): -5.2655 -5.2654 -2.9218 -2.9218 -2.6598 -2.6598 -0.9348 -0.9348 -0.7497 -0.7497 -0.5718 -0.5717 4.8797 4.8797 7.3679 7.3679 7.6735 7.6735 10.6637 10.6637 13.8069 13.8070 17.4009 17.4009 18.4839 18.4839 k = 0.2750-0.1588 0.2245 ( 1283 PWs) bands (ev): -5.2529 -5.2529 -2.9177 -2.9177 -2.6378 -2.6377 -0.9266 -0.9266 -0.7390 -0.7390 -0.5565 -0.5565 4.8001 4.8001 7.3090 7.3090 7.6193 7.6193 10.7343 10.7343 13.7229 13.7229 17.4421 17.4421 18.5062 18.5062 k = 0.2833-0.1636 0.2313 ( 1275 PWs) bands (ev): -5.2407 -5.2407 -2.9137 -2.9137 -2.6153 -2.6153 -0.9190 -0.9190 -0.7274 -0.7274 -0.5401 -0.5401 4.7200 4.7201 7.2509 7.2509 7.5656 7.5656 10.8037 10.8037 13.6412 13.6412 17.4843 17.4844 18.4595 18.4595 k = 0.2917-0.1684 0.2381 ( 1267 PWs) bands (ev): -5.2290 -5.2290 -2.9098 -2.9098 -2.5927 -2.5927 -0.9122 -0.9122 -0.7149 -0.7149 -0.5225 -0.5225 4.6396 4.6396 7.1938 7.1938 7.5125 7.5125 10.8717 10.8717 13.5620 13.5620 17.5274 17.5274 18.3756 18.3756 k = 0.3000-0.1732 0.2449 ( 1267 PWs) bands (ev): -5.2178 -5.2178 -2.9060 -2.9060 -2.5699 -2.5699 -0.9060 -0.9060 -0.7018 -0.7018 -0.5036 -0.5036 4.5589 4.5590 7.1378 7.1378 7.4602 7.4602 10.9381 10.9381 13.4854 13.4855 17.5709 17.5710 18.2928 18.2928 k = 0.3083-0.1780 0.2518 ( 1267 PWs) bands (ev): -5.2071 -5.2070 -2.9024 -2.9024 -2.5471 -2.5471 -0.9004 -0.9004 -0.6883 -0.6883 -0.4834 -0.4834 4.4782 4.4782 7.0830 7.0830 7.4088 7.4088 11.0029 11.0029 13.4115 13.4116 17.6148 17.6148 18.2142 18.2142 k = 0.3167-0.1828 0.2586 ( 1267 PWs) bands (ev): -5.1969 -5.1968 -2.8989 -2.8989 -2.5244 -2.5244 -0.8953 -0.8953 -0.6745 -0.6745 -0.4618 -0.4618 4.3975 4.3975 7.0295 7.0295 7.3584 7.3584 11.0659 11.0659 13.3405 13.3405 17.6588 17.6588 18.1403 18.1403 k = 0.3250-0.1876 0.2654 ( 1266 PWs) bands (ev): -5.1872 -5.1872 -2.8955 -2.8955 -2.5018 -2.5018 -0.8906 -0.8906 -0.6608 -0.6608 -0.4386 -0.4386 4.3170 4.3170 6.9775 6.9775 7.3092 7.3092 11.1270 11.1270 13.2722 13.2723 17.7025 17.7025 18.0712 18.0712 k = 0.3333-0.1925 0.2722 ( 1266 PWs) bands (ev): -5.1780 -5.1780 -2.8923 -2.8923 -2.4795 -2.4795 -0.8863 -0.8863 -0.6473 -0.6473 -0.4140 -0.4140 4.2370 4.2370 6.9271 6.9271 7.2613 7.2613 11.1862 11.1862 13.2069 13.2069 17.7457 17.7457 18.0071 18.0071 k = 0.3417-0.1973 0.2790 ( 1266 PWs) bands (ev): -5.1694 -5.1694 -2.8892 -2.8892 -2.4576 -2.4576 -0.8823 -0.8823 -0.6341 -0.6341 -0.3880 -0.3880 4.1576 4.1576 6.8783 6.8783 7.2149 7.2149 11.2432 11.2432 13.1445 13.1445 17.7874 17.7874 17.9485 17.9485 k = 0.3500-0.2021 0.2858 ( 1266 PWs) bands (ev): -5.1613 -5.1613 -2.8863 -2.8863 -2.4361 -2.4361 -0.8785 -0.8785 -0.6213 -0.6213 -0.3607 -0.3607 4.0790 4.0790 6.8314 6.8314 7.1700 7.1700 11.2981 11.2981 13.0850 13.0850 17.8241 17.8241 17.8987 17.8987 k = 0.3583-0.2069 0.2926 ( 1266 PWs) bands (ev): -5.1537 -5.1537 -2.8835 -2.8835 -2.4153 -2.4153 -0.8749 -0.8749 -0.6090 -0.6090 -0.3322 -0.3321 4.0016 4.0016 6.7863 6.7863 7.1269 7.1269 11.3506 11.3506 13.0285 13.0286 17.8242 17.8242 17.8890 17.8890 k = 0.3667-0.2117 0.2994 ( 1258 PWs) bands (ev): -5.1466 -5.1466 -2.8809 -2.8809 -2.3951 -2.3951 -0.8715 -0.8715 -0.5973 -0.5973 -0.3026 -0.3026 3.9256 3.9256 6.7433 6.7433 7.0855 7.0855 11.4009 11.4009 12.9751 12.9751 17.7845 17.7845 17.9221 17.9221 k = 0.3750-0.2165 0.3062 ( 1266 PWs) bands (ev): -5.1401 -5.1401 -2.8785 -2.8785 -2.3757 -2.3757 -0.8684 -0.8684 -0.5862 -0.5862 -0.2723 -0.2723 3.8512 3.8512 6.7023 6.7023 7.0460 7.0460 11.4486 11.4486 12.9246 12.9246 17.7431 17.7431 17.9598 17.9598 k = 0.3833-0.2213 0.3130 ( 1262 PWs) bands (ev): -5.1341 -5.1340 -2.8762 -2.8762 -2.3572 -2.3572 -0.8653 -0.8653 -0.5757 -0.5757 -0.2414 -0.2414 3.7789 3.7789 6.6636 6.6636 7.0085 7.0085 11.4939 11.4939 12.8771 12.8771 17.7045 17.7045 17.9970 17.9970 k = 0.3917-0.2261 0.3198 ( 1258 PWs) bands (ev): -5.1285 -5.1285 -2.8741 -2.8741 -2.3396 -2.3396 -0.8624 -0.8624 -0.5658 -0.5658 -0.2103 -0.2103 3.7089 3.7089 6.6271 6.6271 6.9732 6.9732 11.5366 11.5366 12.8327 12.8327 17.6693 17.6693 18.0330 18.0330 k = 0.4000-0.2309 0.3266 ( 1258 PWs) bands (ev): -5.1234 -5.1234 -2.8722 -2.8722 -2.3230 -2.3230 -0.8597 -0.8597 -0.5567 -0.5567 -0.1792 -0.1792 3.6416 3.6416 6.5930 6.5930 6.9401 6.9401 11.5767 11.5767 12.7912 12.7912 17.6374 17.6374 18.0673 18.0673 k = 0.4083-0.2358 0.3334 ( 1258 PWs) bands (ev): -5.1188 -5.1188 -2.8704 -2.8704 -2.3076 -2.3076 -0.8571 -0.8571 -0.5482 -0.5482 -0.1485 -0.1485 3.5774 3.5774 6.5613 6.5613 6.9093 6.9093 11.6140 11.6140 12.7528 12.7528 17.6088 17.6088 18.0997 18.0997 k = 0.4167-0.2406 0.3402 ( 1258 PWs) bands (ev): -5.1146 -5.1146 -2.8688 -2.8688 -2.2933 -2.2933 -0.8547 -0.8547 -0.5403 -0.5403 -0.1185 -0.1185 3.5167 3.5167 6.5321 6.5321 6.8808 6.8808 11.6485 11.6485 12.7174 12.7174 17.5834 17.5834 18.1300 18.1300 k = 0.4250-0.2454 0.3470 ( 1266 PWs) bands (ev): -5.1109 -5.1109 -2.8674 -2.8674 -2.2802 -2.2802 -0.8525 -0.8525 -0.5332 -0.5332 -0.0897 -0.0897 3.4599 3.4599 6.5055 6.5055 6.8548 6.8548 11.6802 11.6802 12.6850 12.6850 17.5610 17.5610 18.1579 18.1579 k = 0.4333-0.2502 0.3538 ( 1266 PWs) bands (ev): -5.1076 -5.1076 -2.8661 -2.8661 -2.2684 -2.2684 -0.8505 -0.8505 -0.5268 -0.5268 -0.0624 -0.0624 3.4075 3.4075 6.4815 6.4815 6.8314 6.8314 11.7090 11.7090 12.6558 12.6558 17.5414 17.5414 18.1834 18.1834 k = 0.4417-0.2550 0.3606 ( 1266 PWs) bands (ev): -5.1048 -5.1047 -2.8649 -2.8649 -2.2579 -2.2579 -0.8487 -0.8487 -0.5211 -0.5211 -0.0370 -0.0370 3.3599 3.3600 6.4602 6.4602 6.8106 6.8106 11.7347 11.7347 12.6297 12.6297 17.5245 17.5245 18.2062 18.2062 k = 0.4500-0.2598 0.3674 ( 1262 PWs) bands (ev): -5.1023 -5.1023 -2.8639 -2.8639 -2.2487 -2.2487 -0.8471 -0.8471 -0.5161 -0.5161 -0.0140 -0.0140 3.3176 3.3176 6.4417 6.4417 6.7924 6.7924 11.7574 11.7574 12.6069 12.6069 17.5102 17.5102 18.2263 18.2263 k = 0.4583-0.2646 0.3742 ( 1262 PWs) bands (ev): -5.1002 -5.1002 -2.8631 -2.8631 -2.2409 -2.2408 -0.8457 -0.8457 -0.5119 -0.5119 0.0063 0.0063 3.2810 3.2810 6.4259 6.4259 6.7769 6.7769 11.7768 11.7768 12.5873 12.5873 17.4984 17.4984 18.2435 18.2435 k = 0.4667-0.2694 0.3810 ( 1262 PWs) bands (ev): -5.0985 -5.0985 -2.8624 -2.8624 -2.2344 -2.2344 -0.8445 -0.8445 -0.5084 -0.5084 0.0234 0.0234 3.2504 3.2504 6.4129 6.4129 6.7642 6.7642 11.7929 11.7929 12.5711 12.5711 17.4888 17.4888 18.2577 18.2577 k = 0.4750-0.2742 0.3878 ( 1250 PWs) bands (ev): -5.0972 -5.0972 -2.8619 -2.8619 -2.2294 -2.2294 -0.8436 -0.8436 -0.5056 -0.5056 0.0372 0.0372 3.2262 3.2262 6.4028 6.4028 6.7543 6.7543 11.8056 11.8056 12.5585 12.5585 17.4816 17.4816 18.2689 18.2689 k = 0.4833-0.2791 0.3946 ( 1250 PWs) bands (ev): -5.0963 -5.0963 -2.8615 -2.8615 -2.2258 -2.2258 -0.8429 -0.8429 -0.5037 -0.5037 0.0472 0.0472 3.2087 3.2087 6.3956 6.3956 6.7472 6.7472 11.8147 11.8147 12.5494 12.5494 17.4764 17.4764 18.2769 18.2769 k = 0.4917-0.2839 0.4014 ( 1258 PWs) bands (ev): -5.0957 -5.0957 -2.8613 -2.8613 -2.2237 -2.2237 -0.8426 -0.8426 -0.5025 -0.5025 0.0533 0.0533 3.1981 3.1981 6.3912 6.3912 6.7429 6.7429 11.8202 11.8202 12.5438 12.5438 17.4734 17.4734 18.2817 18.2817 k = 0.5000-0.2887 0.4082 ( 1266 PWs) bands (ev): -5.0955 -5.0955 -2.8612 -2.8612 -2.2230 -2.2230 -0.8425 -0.8425 -0.5022 -0.5022 0.0553 0.0553 3.1945 3.1945 6.3898 6.3898 6.7415 6.7415 11.8220 11.8220 12.5419 12.5419 17.4723 17.4723 18.2832 18.2832 k = 0.5000-0.2887 0.4082 ( 1266 PWs) bands (ev): -5.0955 -5.0955 -2.8612 -2.8612 -2.2230 -2.2230 -0.8425 -0.8425 -0.5022 -0.5022 0.0553 0.0553 3.1945 3.1945 6.3898 6.3898 6.7415 6.7415 11.8220 11.8220 12.5419 12.5419 17.4723 17.4723 18.2832 18.2832 k = 0.5000-0.2791 0.4151 ( 1260 PWs) bands (ev): -5.0986 -5.0924 -2.8635 -2.8588 -2.2416 -2.2046 -0.8463 -0.8383 -0.5080 -0.4972 0.0465 0.0659 3.1943 3.1944 6.3756 6.4013 6.7371 6.7437 11.8175 11.8348 12.5424 12.5428 17.4656 17.4755 18.2586 18.3069 k = 0.5000-0.2694 0.4219 ( 1256 PWs) bands (ev): -5.1016 -5.0893 -2.8655 -2.8562 -2.2606 -2.1867 -0.8498 -0.8338 -0.5147 -0.4932 0.0394 0.0782 3.1939 3.1941 6.3586 6.4101 6.7306 6.7439 11.8212 11.8557 12.5442 12.5448 17.4557 17.4750 18.2322 18.3295 k = 0.5000-0.2598 0.4287 ( 1252 PWs) bands (ev): -5.1045 -5.0861 -2.8674 -2.8534 -2.2798 -2.1693 -0.8530 -0.8290 -0.5222 -0.4900 0.0341 0.0920 3.1932 3.1934 6.3388 6.4163 6.7216 6.7423 11.8333 11.8844 12.5472 12.5481 17.4431 17.4707 18.2027 18.3502 k = 0.5000-0.2502 0.4355 ( 1260 PWs) bands (ev): -5.1074 -5.0830 -2.8690 -2.8506 -2.2993 -2.1525 -0.8559 -0.8239 -0.5305 -0.4877 0.0306 0.1072 3.1922 3.1925 6.3164 6.4201 6.7103 6.7389 11.8537 11.9208 12.5515 12.5526 17.4282 17.4627 18.1680 18.3672 k = 0.5000-0.2406 0.4423 ( 1260 PWs) bands (ev): -5.1103 -5.0798 -2.8704 -2.8475 -2.3188 -2.1362 -0.8585 -0.8184 -0.5395 -0.4862 0.0288 0.1238 3.1909 3.1913 6.2914 6.4216 6.6967 6.7341 11.8823 11.9644 12.5569 12.5582 17.4117 17.4511 18.1265 18.3782 k = 0.5000-0.2309 0.4491 ( 1264 PWs) bands (ev): -5.1130 -5.0766 -2.8716 -2.8445 -2.3385 -2.1204 -0.8608 -0.8126 -0.5491 -0.4854 0.0286 0.1415 3.1894 3.1898 6.2641 6.4210 6.6808 6.7280 11.9190 12.0151 12.5634 12.5647 17.3939 17.4360 18.0764 18.3801 k = 0.5000-0.2213 0.4559 ( 1264 PWs) bands (ev): -5.1157 -5.0734 -2.8726 -2.8413 -2.3581 -2.1054 -0.8629 -0.8066 -0.5591 -0.4853 0.0300 0.1602 3.1878 3.1881 6.2346 6.4185 6.6627 6.7208 11.9637 12.0723 12.5709 12.5723 17.3754 17.4176 18.0170 18.3696 k = 0.5000-0.2117 0.4627 ( 1264 PWs) bands (ev): -5.1182 -5.0702 -2.8733 -2.8380 -2.3777 -2.0910 -0.8647 -0.8002 -0.5695 -0.4859 0.0328 0.1798 3.1859 3.1862 6.2032 6.4142 6.6427 6.7125 12.0159 12.1358 12.5794 12.5807 17.3564 17.3955 17.9483 18.3442 k = 0.5000-0.2021 0.4695 ( 1264 PWs) bands (ev): -5.1207 -5.0671 -2.8737 -2.8347 -2.3971 -2.0772 -0.8663 -0.7936 -0.5801 -0.4871 0.0370 0.2000 3.1838 3.1840 6.1702 6.4084 6.6209 6.7035 12.0756 12.2051 12.5888 12.5899 17.3372 17.3692 17.8717 18.3027 k = 0.5000-0.1925 0.4763 ( 1264 PWs) bands (ev): -5.1231 -5.0640 -2.8739 -2.8314 -2.4163 -2.0642 -0.8677 -0.7867 -0.5908 -0.4888 0.0423 0.2207 3.1816 3.1817 6.1359 6.4012 6.5976 6.6938 12.1423 12.2797 12.5989 12.5997 17.3182 17.3371 17.7896 18.2456 k = 0.5000-0.1828 0.4831 ( 1260 PWs) bands (ev): -5.1254 -5.0610 -2.8739 -2.8281 -2.4352 -2.0518 -0.8689 -0.7796 -0.6016 -0.4910 0.0486 0.2417 3.1791 3.1793 6.1007 6.3928 6.5730 6.6835 12.2157 12.3592 12.6096 12.6100 17.2967 17.2996 17.7062 18.1743 k = 0.5000-0.1732 0.4899 ( 1264 PWs) bands (ev): -5.1275 -5.0580 -2.8736 -2.8248 -2.4539 -2.0402 -0.8700 -0.7722 -0.6123 -0.4937 0.0558 0.2629 3.1765 3.1768 6.0647 6.3833 6.5476 6.6729 12.2954 12.4430 12.6208 12.6210 17.2438 17.2815 17.6267 18.0907 k = 0.5000-0.1636 0.4967 ( 1262 PWs) bands (ev): -5.1296 -5.0551 -2.8730 -2.8216 -2.4721 -2.0293 -0.8708 -0.7647 -0.6229 -0.4967 0.0638 0.2840 3.1737 3.1743 6.0285 6.3729 6.5216 6.6620 12.3810 12.5301 12.6320 12.6334 17.1743 17.2639 17.5570 17.9972 k = 0.5000-0.1540 0.5035 ( 1258 PWs) bands (ev): -5.1316 -5.0522 -2.8722 -2.8184 -2.4899 -2.0191 -0.8716 -0.7570 -0.6331 -0.5001 0.0724 0.3050 3.1708 3.1717 5.9923 6.3617 6.4954 6.6510 12.4718 12.6149 12.6439 12.6517 17.0858 17.2471 17.5006 17.8957 k = 0.5000-0.1443 0.5103 ( 1262 PWs) bands (ev): -5.1334 -5.0495 -2.8712 -2.8153 -2.5071 -2.0096 -0.8722 -0.7492 -0.6431 -0.5039 0.0814 0.3257 3.1679 3.1691 5.9565 6.3498 6.4694 6.6399 12.5658 12.6502 12.6576 12.7225 16.9801 17.2310 17.4569 17.7881 k = 0.5000-0.1347 0.5171 ( 1258 PWs) bands (ev): -5.1352 -5.0469 -2.8699 -2.8123 -2.5238 -2.0008 -0.8728 -0.7412 -0.6527 -0.5080 0.0907 0.3458 3.1650 3.1665 5.9213 6.3373 6.4441 6.6290 12.6448 12.6637 12.6911 12.8173 16.8613 17.2157 17.4231 17.6761 k = 0.5000-0.1251 0.5239 ( 1262 PWs) bands (ev): -5.1368 -5.0444 -2.8685 -2.8094 -2.5399 -1.9927 -0.8732 -0.7332 -0.6618 -0.5123 0.1001 0.3653 3.1620 3.1639 5.8871 6.3240 6.4199 6.6182 12.6684 12.6756 12.7842 12.9153 16.7330 17.2009 17.3962 17.5614 k = 0.5000-0.1155 0.5307 ( 1262 PWs) bands (ev): -5.1384 -5.0421 -2.8668 -2.8066 -2.5552 -1.9852 -0.8736 -0.7251 -0.6704 -0.5169 0.1095 0.3841 3.1591 3.1613 5.8542 6.3101 6.3972 6.6078 12.6807 12.6868 12.8922 13.0145 16.5984 17.1864 17.3742 17.4458 k = 0.5000-0.1058 0.5375 ( 1254 PWs) bands (ev): -5.1397 -5.0398 -2.8649 -2.8040 -2.5697 -1.9784 -0.8739 -0.7171 -0.6784 -0.5217 0.1188 0.4019 3.1563 3.1589 5.8229 6.2955 6.3766 6.5979 12.6913 12.6976 13.0049 13.1142 16.4597 17.1708 17.3320 17.3558 k = 0.5000-0.0962 0.5443 ( 1256 PWs) bands (ev): -5.1410 -5.0378 -2.8630 -2.8016 -2.5835 -1.9723 -0.8741 -0.7091 -0.6859 -0.5267 0.1278 0.4186 3.1536 3.1566 5.7933 6.2804 6.3582 6.5885 12.7008 12.7076 13.1208 13.2131 16.3185 17.1458 17.2297 17.3401 k = 0.5000-0.0866 0.5511 ( 1252 PWs) bands (ev): -5.1422 -5.0359 -2.8609 -2.7994 -2.5963 -1.9668 -0.8743 -0.7012 -0.6927 -0.5318 0.1364 0.4342 3.1510 3.1544 5.7658 6.2649 6.3421 6.5796 12.7096 12.7171 13.2390 13.3104 16.1763 17.0753 17.1764 17.3266 k = 0.5000-0.0770 0.5579 ( 1252 PWs) bands (ev): -5.1432 -5.0342 -2.8587 -2.7973 -2.6081 -1.9619 -0.8745 -0.6989 -0.6935 -0.5370 0.1445 0.4485 3.1486 3.1524 5.7406 6.2495 6.3284 6.5715 12.7177 12.7257 13.3587 13.4047 16.0344 16.9741 17.1588 17.3151 k = 0.5000-0.0674 0.5647 ( 1248 PWs) bands (ev): -5.1442 -5.0326 -2.8566 -2.7955 -2.6189 -1.9576 -0.8747 -0.7044 -0.6861 -0.5421 0.1519 0.4614 3.1464 3.1505 5.7178 6.2347 6.3168 6.5642 12.7249 12.7336 13.4786 13.4948 15.8942 16.8725 17.1483 17.3052 k = 0.5000-0.0577 0.5715 ( 1238 PWs) bands (ev): -5.1450 -5.0313 -2.8544 -2.7939 -2.6285 -1.9538 -0.8748 -0.7092 -0.6790 -0.5472 0.1586 0.4728 3.1444 3.1489 5.6978 6.2210 6.3071 6.5576 12.7313 12.7405 13.5790 13.5974 15.7576 16.7769 17.1403 17.2968 k = 0.5000-0.0481 0.5784 ( 1240 PWs) bands (ev): -5.1456 -5.0301 -2.8525 -2.7925 -2.6369 -1.9508 -0.8749 -0.7133 -0.6724 -0.5521 0.1644 0.4825 3.1427 3.1475 5.6805 6.2087 6.2990 6.5520 12.7367 12.7465 13.6555 13.7129 15.6266 16.6901 17.1339 17.2898 k = 0.5000-0.0385 0.5852 ( 1240 PWs) bands (ev): -5.1462 -5.0292 -2.8507 -2.7914 -2.6440 -1.9482 -0.8750 -0.7167 -0.6665 -0.5565 0.1692 0.4906 3.1413 3.1463 5.6662 6.1983 6.2926 6.5474 12.7413 12.7514 13.7222 13.8221 15.5047 16.6146 17.1288 17.2842 k = 0.5000-0.0289 0.5920 ( 1240 PWs) bands (ev): -5.1466 -5.0284 -2.8492 -2.7905 -2.6496 -1.9463 -0.8750 -0.7193 -0.6615 -0.5605 0.1731 0.4970 3.1402 3.1453 5.6550 6.1900 6.2877 6.5437 12.7448 12.7553 13.7770 13.9204 15.3963 16.5527 17.1249 17.2799 k = 0.5000-0.0192 0.5988 ( 1240 PWs) bands (ev): -5.1469 -5.0279 -2.8481 -2.7898 -2.6536 -1.9449 -0.8751 -0.7212 -0.6577 -0.5635 0.1759 0.5016 3.1394 3.1447 5.6469 6.1839 6.2842 6.5410 12.7474 12.7582 13.8180 14.0011 15.3084 16.5067 17.1221 17.2768 k = 0.5000-0.0096 0.6056 ( 1240 PWs) bands (ev): -5.1471 -5.0275 -2.8474 -2.7895 -2.6561 -1.9441 -0.8751 -0.7223 -0.6552 -0.5655 0.1776 0.5044 3.1389 3.1443 5.6420 6.1802 6.2821 6.5394 12.7489 12.7599 13.8434 14.0555 15.2496 16.4782 17.1205 17.2750 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -5.1472 -5.0274 -2.8471 -2.7893 -2.6569 -1.9438 -0.8751 -0.7227 -0.6543 -0.5662 0.1781 0.5053 3.1387 3.1441 5.6404 6.1790 6.2814 6.5389 12.7494 12.7605 13.8521 14.0749 15.2288 16.4685 17.1200 17.2744 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -5.1472 -5.0274 -2.8471 -2.7893 -2.6569 -1.9438 -0.8751 -0.7227 -0.6543 -0.5662 0.1781 0.5053 3.1387 3.1441 5.6404 6.1790 6.2814 6.5389 12.7494 12.7605 13.8521 14.0749 15.2288 16.4685 17.1200 17.2744 k = 0.4943 0.0098 0.6124 ( 1240 PWs) bands (ev): -5.1472 -5.0275 -2.8473 -2.7894 -2.6566 -1.9440 -0.8751 -0.7229 -0.6546 -0.5659 0.1775 0.5046 3.1384 3.1448 5.6404 6.1779 6.2835 6.5427 12.7481 12.7588 13.8485 14.0664 15.2381 16.4697 17.1216 17.2792 k = 0.4886 0.0197 0.6124 ( 1244 PWs) bands (ev): -5.1472 -5.0279 -2.8481 -2.7895 -2.6555 -1.9448 -0.8753 -0.7233 -0.6552 -0.5650 0.1757 0.5026 3.1378 3.1464 5.6402 6.1742 6.2905 6.5539 12.7441 12.7539 13.8377 14.0415 15.2655 16.4732 17.1269 17.2936 k = 0.4830 0.0295 0.6124 ( 1246 PWs) bands (ev): -5.1473 -5.0284 -2.8493 -2.7897 -2.6537 -1.9460 -0.8755 -0.7241 -0.6562 -0.5636 0.1729 0.4996 3.1371 3.1483 5.6392 6.1672 6.3036 6.5723 12.7375 12.7460 13.8200 14.0028 15.3086 16.4792 17.1361 17.3171 k = 0.4773 0.0394 0.6124 ( 1246 PWs) bands (ev): -5.1474 -5.0292 -2.8510 -2.7897 -2.6513 -1.9475 -0.8758 -0.7252 -0.6572 -0.5617 0.1692 0.4956 3.1363 3.1502 5.6373 6.1570 6.3231 6.5969 12.7283 12.7352 13.7959 13.9534 15.3642 16.4877 17.1495 17.3493 k = 0.4716 0.0492 0.6124 ( 1246 PWs) bands (ev): -5.1474 -5.0301 -2.8532 -2.7897 -2.6483 -1.9495 -0.8762 -0.7266 -0.6584 -0.5594 0.1648 0.4910 3.1355 3.1520 5.6343 6.1441 6.3489 6.6265 12.7162 12.7217 13.7662 13.8968 15.4290 16.4982 17.1676 17.3899 k = 0.4659 0.0590 0.6124 ( 1246 PWs) bands (ev): -5.1475 -5.0311 -2.8556 -2.7895 -2.6450 -1.9517 -0.8767 -0.7284 -0.6594 -0.5568 0.1597 0.4858 3.1346 3.1536 5.6301 6.1295 6.3804 6.6601 12.7005 12.7061 13.7318 13.8363 15.5000 16.5104 17.1906 17.4385 k = 0.4602 0.0689 0.6124 ( 1251 PWs) bands (ev): -5.1476 -5.0323 -2.8584 -2.7892 -2.6413 -1.9542 -0.8772 -0.7305 -0.6604 -0.5540 0.1542 0.4801 3.1336 3.1549 5.6249 6.1139 6.4170 6.6966 12.6808 12.6889 13.6939 13.7743 15.5743 16.5238 17.2189 17.4946 k = 0.4545 0.0787 0.6124 ( 1256 PWs) bands (ev): -5.1477 -5.0336 -2.8614 -2.7888 -2.6374 -1.9570 -0.8778 -0.7328 -0.6612 -0.5510 0.1484 0.4742 3.1324 3.1559 5.6188 6.0979 6.4579 6.7349 12.6575 12.6697 13.6536 13.7133 15.6497 16.5378 17.2530 17.5576 k = 0.4489 0.0886 0.6124 ( 1255 PWs) bands (ev): -5.1477 -5.0350 -2.8644 -2.7883 -2.6333 -1.9599 -0.8784 -0.7352 -0.6618 -0.5479 0.1424 0.4682 3.1312 3.1566 5.6122 6.0819 6.5022 6.7743 12.6312 12.6482 13.6121 13.6548 15.7243 16.5520 17.2933 17.6269 k = 0.4432 0.0984 0.6124 ( 1255 PWs) bands (ev): -5.1478 -5.0364 -2.8675 -2.7877 -2.6291 -1.9629 -0.8791 -0.7377 -0.6622 -0.5449 0.1363 0.4622 3.1298 3.1569 5.6051 6.0663 6.5490 6.8138 12.6023 12.6244 13.5705 13.6002 15.7965 16.5659 17.3402 17.7018 k = 0.4375 0.1083 0.6124 ( 1255 PWs) bands (ev): -5.1478 -5.0378 -2.8705 -2.7871 -2.6249 -1.9659 -0.8798 -0.7403 -0.6625 -0.5419 0.1303 0.4564 3.1284 3.1571 5.5978 6.0514 6.5975 6.8525 12.5712 12.5986 13.5295 13.5507 15.8650 16.5793 17.3940 17.7812 k = 0.4318 0.1181 0.6124 ( 1259 PWs) bands (ev): -5.1478 -5.0393 -2.8734 -2.7865 -2.6207 -1.9690 -0.8805 -0.7428 -0.6627 -0.5390 0.1243 0.4507 3.1269 3.1569 5.5906 6.0373 6.6469 6.8898 12.5386 12.5709 13.4900 13.5069 15.9285 16.5919 17.4546 17.8639 k = 0.4261 0.1279 0.6124 ( 1261 PWs) bands (ev): -5.1478 -5.0407 -2.8762 -2.7859 -2.6168 -1.9720 -0.8812 -0.7452 -0.6627 -0.5362 0.1186 0.4453 3.1254 3.1566 5.5836 6.0243 6.6961 6.9247 12.5053 12.5420 13.4530 13.4687 15.9864 16.6035 17.5222 17.9486 k = 0.4205 0.1378 0.6124 ( 1261 PWs) bands (ev): -5.1478 -5.0421 -2.8788 -2.7853 -2.6130 -1.9748 -0.8819 -0.7474 -0.6627 -0.5336 0.1133 0.4403 3.1239 3.1562 5.5769 6.0123 6.7445 6.9568 12.4724 12.5124 13.4196 13.4355 16.0380 16.6140 17.5961 18.0334 k = 0.4148 0.1476 0.6124 ( 1265 PWs) bands (ev): -5.1477 -5.0433 -2.8811 -2.7848 -2.6095 -1.9775 -0.8825 -0.7495 -0.6626 -0.5312 0.1083 0.4358 3.1225 3.1557 5.5708 6.0016 6.7911 6.9852 12.4407 12.4830 13.3905 13.4068 16.0832 16.6234 17.6758 18.1161 k = 0.4091 0.1575 0.6124 ( 1265 PWs) bands (ev): -5.1477 -5.0445 -2.8832 -2.7843 -2.6063 -1.9800 -0.8831 -0.7513 -0.6626 -0.5290 0.1038 0.4317 3.1212 3.1551 5.5653 5.9922 6.8351 7.0096 12.4113 12.4546 13.3659 13.3823 16.1217 16.6315 17.7600 18.1937 k = 0.4034 0.1673 0.6124 ( 1265 PWs) bands (ev): -5.1476 -5.0455 -2.8849 -2.7838 -2.6035 -1.9822 -0.8836 -0.7529 -0.6625 -0.5272 0.0999 0.4282 3.1200 3.1546 5.5605 5.9841 6.8757 7.0293 12.3851 12.4282 13.3456 13.3618 16.1538 16.6384 17.8473 18.2621 k = 0.3977 0.1771 0.6124 ( 1257 PWs) bands (ev): -5.1476 -5.0464 -2.8864 -2.7834 -2.6011 -1.9840 -0.8841 -0.7541 -0.6623 -0.5256 0.0967 0.4253 3.1190 3.1541 5.5564 5.9775 6.9119 7.0442 12.3628 12.4047 13.3294 13.3454 16.1796 16.6440 17.9354 18.3165 k = 0.3920 0.1870 0.6124 ( 1255 PWs) bands (ev): -5.1475 -5.0471 -2.8875 -2.7831 -2.5992 -1.9855 -0.8844 -0.7551 -0.6622 -0.5243 0.0941 0.4230 3.1182 3.1537 5.5532 5.9723 6.9427 7.0542 12.3450 12.3852 13.3171 13.3328 16.1994 16.6484 18.0212 18.3517 k = 0.3864 0.1968 0.6124 ( 1255 PWs) bands (ev): -5.1475 -5.0476 -2.8884 -2.7829 -2.5979 -1.9866 -0.8847 -0.7559 -0.6622 -0.5234 0.0922 0.4214 3.1176 3.1533 5.5509 5.9686 6.9669 7.0598 12.3322 12.3704 13.3084 13.3238 16.2133 16.6515 18.0999 18.3647 k = 0.3807 0.2067 0.6124 ( 1255 PWs) bands (ev): -5.1475 -5.0479 -2.8889 -2.7828 -2.5970 -1.9872 -0.8848 -0.7563 -0.6621 -0.5229 0.0910 0.4204 3.1173 3.1531 5.5495 5.9663 6.9828 7.0619 12.3244 12.3612 13.3033 13.3185 16.2216 16.6534 18.1621 18.3592 k = 0.3750 0.2165 0.6124 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1172 3.1531 5.5490 5.9655 6.9885 7.0623 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.3750 0.2165 0.6124 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1172 3.1531 5.5490 5.9655 6.9885 7.0623 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.3691 0.2131 0.6028 ( 1254 PWs) bands (ev): -5.1497 -5.0483 -2.8901 -2.7810 -2.6080 -1.9861 -0.8861 -0.7631 -0.6591 -0.5265 0.0891 0.4275 3.1144 3.1537 5.5279 5.9432 7.0248 7.0998 12.3087 12.3464 13.3876 13.3879 16.1347 16.5785 18.1866 18.3289 k = 0.3633 0.2097 0.5932 ( 1254 PWs) bands (ev): -5.1519 -5.0489 -2.8911 -2.7802 -2.6180 -1.9858 -0.8874 -0.7705 -0.6554 -0.5302 0.0855 0.4322 3.1133 3.1558 5.5121 5.9254 7.0623 7.1384 12.2916 12.3314 13.4584 13.4742 16.0462 16.5029 18.1827 18.3056 k = 0.3574 0.2064 0.5837 ( 1254 PWs) bands (ev): -5.1543 -5.0498 -2.8921 -2.7804 -2.6268 -1.9864 -0.8886 -0.7786 -0.6513 -0.5341 0.0795 0.4340 3.1143 3.1596 5.5018 5.9122 7.1008 7.1779 12.2705 12.3131 13.5280 13.5612 15.9591 16.4279 18.1770 18.2825 k = 0.3516 0.2030 0.5741 ( 1250 PWs) bands (ev): -5.1566 -5.0512 -2.8932 -2.7818 -2.6342 -1.9879 -0.8898 -0.7869 -0.6472 -0.5379 0.0710 0.4327 3.1178 3.1654 5.4969 5.9038 7.1403 7.2184 12.2456 12.2913 13.5967 13.6483 15.8736 16.3538 18.1696 18.2598 k = 0.3457 0.1996 0.5645 ( 1250 PWs) bands (ev): -5.1591 -5.0529 -2.8943 -2.7843 -2.6403 -1.9905 -0.8910 -0.7953 -0.6431 -0.5418 0.0598 0.4281 3.1242 3.1736 5.4975 5.9005 7.1806 7.2597 12.2167 12.2661 13.6644 13.7354 15.7902 16.2811 18.1611 18.2377 k = 0.3398 0.1962 0.5550 ( 1254 PWs) bands (ev): -5.1617 -5.0550 -2.8954 -2.7880 -2.6453 -1.9941 -0.8922 -0.8038 -0.6393 -0.5459 0.0458 0.4201 3.1338 3.1844 5.5036 5.9022 7.2217 7.3017 12.1840 12.2372 13.7311 13.8224 15.7089 16.2103 18.1517 18.2163 k = 0.3340 0.1928 0.5454 ( 1250 PWs) bands (ev): -5.1644 -5.0575 -2.8966 -2.7928 -2.6491 -1.9988 -0.8933 -0.8123 -0.6358 -0.5499 0.0291 0.4088 3.1470 3.1981 5.5149 5.9090 7.2634 7.3443 12.1474 12.2048 13.7968 13.9094 15.6301 16.1419 18.1417 18.1959 k = 0.3281 0.1894 0.5358 ( 1264 PWs) bands (ev): -5.1673 -5.0605 -2.8978 -2.7985 -2.6521 -2.0045 -0.8945 -0.8207 -0.6328 -0.5541 0.0095 0.3940 3.1640 3.2149 5.5315 5.9208 7.3055 7.3873 12.1069 12.1688 13.8613 13.9961 15.5539 16.0762 18.1315 18.1764 k = 0.3223 0.1861 0.5263 ( 1264 PWs) bands (ev): -5.1702 -5.0638 -2.8990 -2.8048 -2.6545 -2.0114 -0.8956 -0.8290 -0.6302 -0.5584 -0.0127 0.3758 3.1852 3.2350 5.5531 5.9377 7.3482 7.4309 12.0627 12.1291 13.9247 14.0828 15.4806 16.0137 18.1212 18.1581 k = 0.3164 0.1827 0.5167 ( 1256 PWs) bands (ev): -5.1734 -5.0675 -2.9002 -2.8118 -2.6564 -2.0194 -0.8966 -0.8371 -0.6281 -0.5628 -0.0375 0.3544 3.2105 3.2586 5.5797 5.9595 7.3914 7.4748 12.0149 12.0860 13.9868 14.1695 15.4104 15.9550 18.1112 18.1411 k = 0.3105 0.1793 0.5071 ( 1256 PWs) bands (ev): -5.1767 -5.0717 -2.9014 -2.8191 -2.6581 -2.0285 -0.8976 -0.8451 -0.6266 -0.5673 -0.0648 0.3298 3.2402 3.2859 5.6110 5.9860 7.4347 7.5188 11.9633 12.0392 14.0475 14.2560 15.3434 15.9003 18.1015 18.1253 k = 0.3047 0.1759 0.4976 ( 1256 PWs) bands (ev): -5.1801 -5.0763 -2.9027 -2.8267 -2.6598 -2.0389 -0.8986 -0.8530 -0.6256 -0.5720 -0.0942 0.3024 3.2743 3.3169 5.6468 6.0172 7.4782 7.5631 11.9083 11.9891 14.1066 14.3424 15.2798 15.8502 18.0924 18.1108 k = 0.2988 0.1725 0.4880 ( 1256 PWs) bands (ev): -5.1838 -5.0813 -2.9040 -2.8345 -2.6616 -2.0505 -0.8996 -0.8606 -0.6252 -0.5769 -0.1254 0.2721 3.3127 3.3515 5.6871 6.0529 7.5219 7.6073 11.8499 11.9356 14.1639 14.4286 15.2199 15.8052 18.0838 18.0977 k = 0.2930 0.1691 0.4784 ( 1256 PWs) bands (ev): -5.1877 -5.0867 -2.9054 -2.8423 -2.6637 -2.0634 -0.9004 -0.8682 -0.6254 -0.5819 -0.1583 0.2395 3.3554 3.3900 5.7315 6.0929 7.5656 7.6516 11.7883 11.8788 14.2191 14.5144 15.1641 15.7657 18.0760 18.0859 k = 0.2871 0.1658 0.4688 ( 1252 PWs) bands (ev): -5.1918 -5.0926 -2.9068 -2.8501 -2.6661 -2.0776 -0.9013 -0.8755 -0.6261 -0.5872 -0.1923 0.2046 3.4023 3.4321 5.7800 6.1371 7.6092 7.6957 11.7237 11.8191 14.2718 14.5991 15.1130 15.7324 18.0689 18.0754 k = 0.2812 0.1624 0.4593 ( 1262 PWs) bands (ev): -5.1961 -5.0990 -2.9082 -2.8579 -2.6690 -2.0932 -0.9021 -0.8828 -0.6275 -0.5927 -0.2274 0.1679 3.4532 3.4779 5.8322 6.1851 7.6527 7.7396 11.6562 11.7563 14.3216 14.6813 15.0682 15.7057 18.0626 18.0663 k = 0.2754 0.1590 0.4497 ( 1262 PWs) bands (ev): -5.2007 -5.1057 -2.9096 -2.8656 -2.6724 -2.1101 -0.9029 -0.8899 -0.6294 -0.5984 -0.2629 0.1296 3.5080 3.5272 5.8882 6.2369 7.6960 7.7833 11.5862 11.6908 14.3681 14.7574 15.0335 15.6862 18.0571 18.0585 k = 0.2695 0.1556 0.4401 ( 1262 PWs) bands (ev): -5.2056 -5.1129 -2.9111 -2.8732 -2.6763 -2.1283 -0.9036 -0.8968 -0.6319 -0.6043 -0.2987 0.0900 3.5666 3.5800 5.9476 6.2922 7.7390 7.8265 11.5137 11.6229 14.4110 14.8162 15.0199 15.6743 18.0520 18.0525 k = 0.2637 0.1522 0.4306 ( 1268 PWs) bands (ev): -5.2107 -5.1206 -2.9127 -2.8806 -2.6807 -2.1479 -0.9044 -0.9037 -0.6350 -0.6105 -0.3344 0.0495 3.6285 3.6360 6.0102 6.3508 7.7816 7.8694 11.4390 11.5525 14.4497 14.8389 15.0463 15.6706 18.0467 18.0485 k = 0.2578 0.1488 0.4210 ( 1264 PWs) bands (ev): -5.2162 -5.1287 -2.9142 -2.8879 -2.6858 -2.1687 -0.9104 -0.9051 -0.6386 -0.6170 -0.3696 0.0084 3.6938 3.6953 6.0759 6.4125 7.8239 7.9117 11.3625 11.4801 14.4843 14.8291 15.1093 15.6752 18.0426 18.0454 k = 0.2520 0.1455 0.4114 ( 1264 PWs) bands (ev): -5.2219 -5.1373 -2.9159 -2.8950 -2.6915 -2.1910 -0.9171 -0.9059 -0.6427 -0.6238 -0.4041 -0.0330 3.7576 3.7622 6.1446 6.4771 7.8656 7.9535 11.2841 11.4057 14.5146 14.8071 15.1885 15.6881 18.0395 18.0429 k = 0.2461 0.1421 0.4019 ( 1264 PWs) bands (ev): -5.2280 -5.1463 -2.9175 -2.9019 -2.6977 -2.2144 -0.9238 -0.9067 -0.6473 -0.6308 -0.4375 -0.0745 3.8228 3.8333 6.2159 6.5443 7.9068 7.9946 11.2043 11.3296 14.5408 14.7826 15.2741 15.7092 18.0374 18.0409 k = 0.2402 0.1387 0.3923 ( 1266 PWs) bands (ev): -5.2344 -5.1558 -2.9192 -2.9086 -2.7046 -2.2391 -0.9304 -0.9077 -0.6525 -0.6381 -0.4697 -0.1157 3.8907 3.9071 6.2897 6.6139 7.9474 8.0350 11.1231 11.2520 14.5633 14.7591 15.3626 15.7380 18.0362 18.0396 k = 0.2344 0.1353 0.3827 ( 1269 PWs) bands (ev): -5.2412 -5.1658 -2.9210 -2.9152 -2.7120 -2.2649 -0.9371 -0.9087 -0.6581 -0.6457 -0.5005 -0.1565 3.9611 3.9832 6.3658 6.6856 7.9874 8.0746 11.0409 11.1732 14.5825 14.7378 15.4526 15.7739 18.0359 18.0386 k = 0.2285 0.1319 0.3732 ( 1269 PWs) bands (ev): -5.2483 -5.1762 -2.9228 -2.9216 -2.7199 -2.2917 -0.9438 -0.9099 -0.6642 -0.6536 -0.5295 -0.1964 4.0340 4.0615 6.4439 6.7594 8.0266 8.1135 10.9579 11.0932 14.5994 14.7195 15.5435 15.8162 18.0362 18.0380 k = 0.2227 0.1286 0.3636 ( 1267 PWs) bands (ev): -5.2558 -5.1870 -2.9278 -2.9247 -2.7284 -2.3194 -0.9505 -0.9114 -0.6707 -0.6617 -0.5566 -0.2354 4.1090 4.1417 6.5240 6.8348 8.0652 8.1515 10.8742 11.0124 14.6145 14.7045 15.6346 15.8640 18.0372 18.0377 k = 0.2168 0.1252 0.3540 ( 1275 PWs) bands (ev): -5.2637 -5.1983 -2.9338 -2.9266 -2.7373 -2.3479 -0.9574 -0.9131 -0.6778 -0.6702 -0.5817 -0.2732 4.1861 4.2235 6.6057 6.9116 8.1029 8.1885 10.7900 10.9310 14.6286 14.6929 15.7258 15.9163 18.0376 18.0387 k = 0.2109 0.1218 0.3445 ( 1267 PWs) bands (ev): -5.2719 -5.2100 -2.9396 -2.9286 -2.7466 -2.3771 -0.9643 -0.9151 -0.6854 -0.6787 -0.6046 -0.3095 4.2650 4.3069 6.6888 6.9897 8.1398 8.2246 10.7056 10.8491 14.6424 14.6850 15.8167 15.9724 18.0376 18.0406 k = 0.2051 0.1184 0.3349 ( 1267 PWs) bands (ev): -5.2806 -5.2221 -2.9452 -2.9306 -2.7563 -2.4068 -0.9714 -0.9177 -0.6935 -0.6875 -0.6252 -0.3443 4.3457 4.3916 6.7731 7.0687 8.1758 8.2597 10.6212 10.7669 14.6567 14.6808 15.9069 16.0313 18.0378 18.0430 k = 0.1992 0.1150 0.3253 ( 1267 PWs) bands (ev): -5.2896 -5.2346 -2.9507 -2.9327 -2.7663 -2.4368 -0.9787 -0.9207 -0.7022 -0.6964 -0.6435 -0.3774 4.4278 4.4774 6.8584 7.1484 8.2109 8.2937 10.5368 10.6847 14.6718 14.6805 15.9961 16.0922 18.0381 18.0457 k = 0.1934 0.1116 0.3158 ( 1259 PWs) bands (ev): -5.2990 -5.2475 -2.9559 -2.9348 -2.7765 -2.4671 -0.9861 -0.9244 -0.7114 -0.7052 -0.6594 -0.4086 4.5113 4.5640 6.9444 7.2286 8.2451 8.3268 10.4528 10.6025 14.6841 14.6885 16.0841 16.1545 18.0384 18.0487 k = 0.1875 0.1083 0.3062 ( 1259 PWs) bands (ev): -5.3089 -5.2608 -2.9610 -2.9370 -2.7870 -2.4974 -0.9938 -0.9288 -0.7210 -0.7140 -0.6731 -0.4379 4.5960 4.6513 7.0308 7.3089 8.2784 8.3587 10.3693 10.5206 14.6917 14.7070 16.1703 16.2174 18.0390 18.0521 k = 0.1816 0.1049 0.2966 ( 1265 PWs) bands (ev): -5.3191 -5.2744 -2.9659 -2.9392 -2.7977 -2.5277 -1.0015 -0.9341 -0.7307 -0.7226 -0.6850 -0.4652 4.6816 4.7391 7.1174 7.3891 8.3106 8.3894 10.2863 10.4391 14.7033 14.7277 16.2544 16.2803 18.0398 18.0558 k = 0.1758 0.1015 0.2870 ( 1263 PWs) bands (ev): -5.3296 -5.2882 -2.9706 -2.9415 -2.8085 -2.5577 -1.0095 -0.9404 -0.7401 -0.7307 -0.6954 -0.4906 4.7680 4.8272 7.2040 7.4689 8.3419 8.4191 10.2042 10.3582 14.7190 14.7508 16.3360 16.3426 18.0410 18.0599 k = 0.1699 0.0981 0.2775 ( 1263 PWs) bands (ev): -5.3405 -5.3024 -2.9751 -2.9438 -2.8193 -2.5873 -1.0175 -0.9476 -0.7489 -0.7384 -0.7046 -0.5141 4.8550 4.9153 7.2902 7.5481 8.3721 8.4475 10.1230 10.2781 14.7387 14.7767 16.4038 16.4148 18.0428 18.0645 k = 0.1641 0.0947 0.2679 ( 1263 PWs) bands (ev): -5.3517 -5.3168 -2.9794 -2.9462 -2.8302 -2.6164 -1.0256 -0.9558 -0.7569 -0.7454 -0.7130 -0.5356 4.9424 5.0034 7.3759 7.6265 8.4014 8.4749 10.0429 10.1988 14.7624 14.8054 16.4634 16.4902 18.0451 18.0695 k = 0.1582 0.0913 0.2583 ( 1267 PWs) bands (ev): -5.3632 -5.3314 -2.9835 -2.9486 -2.8410 -2.6448 -1.0337 -0.9650 -0.7641 -0.7517 -0.7207 -0.5555 5.0300 5.0912 7.4607 7.7036 8.4297 8.5010 9.9640 10.1206 14.7900 14.8371 16.5211 16.5620 18.0483 18.0750 k = 0.1523 0.0880 0.2488 ( 1271 PWs) bands (ev): -5.3750 -5.3461 -2.9874 -2.9511 -2.8517 -2.6726 -1.0418 -0.9752 -0.7705 -0.7573 -0.7279 -0.5737 5.1177 5.1785 7.5443 7.7794 8.4569 8.5260 9.8865 10.0434 14.8215 14.8716 16.5766 16.6299 18.0524 18.0811 k = 0.1465 0.0846 0.2392 ( 1275 PWs) bands (ev): -5.3869 -5.3609 -2.9911 -2.9536 -2.8623 -2.6994 -1.0499 -0.9861 -0.7759 -0.7620 -0.7346 -0.5904 5.2052 5.2652 7.6267 7.8535 8.4831 8.5497 9.8105 9.9676 14.8567 14.9090 16.6297 16.6937 18.0574 18.0876 k = 0.1406 0.0812 0.2296 ( 1275 PWs) bands (ev): -5.3991 -5.3757 -2.9946 -2.9562 -2.8727 -2.7254 -1.0579 -0.9976 -0.7804 -0.7659 -0.7408 -0.6058 5.2922 5.3510 7.7074 7.9257 8.5083 8.5723 9.7362 9.8932 14.8954 14.9492 16.6806 16.7534 18.0635 18.0945 k = 0.1348 0.0778 0.2201 ( 1275 PWs) bands (ev): -5.4114 -5.3906 -2.9979 -2.9588 -2.8830 -2.7503 -1.0658 -1.0095 -0.7842 -0.7691 -0.7467 -0.6199 5.3787 5.4358 7.7863 7.9958 8.5325 8.5938 9.6637 9.8203 14.9373 14.9918 16.7292 16.8090 18.0704 18.1017 k = 0.1289 0.0744 0.2105 ( 1275 PWs) bands (ev): -5.4238 -5.4054 -3.0009 -2.9614 -2.8930 -2.7741 -1.0736 -1.0217 -0.7873 -0.7717 -0.7521 -0.6330 5.4644 5.5193 7.8631 8.0636 8.5557 8.6140 9.5930 9.7490 14.9821 15.0366 16.7760 16.8609 18.0779 18.1089 k = 0.1230 0.0710 0.2009 ( 1265 PWs) bands (ev): -5.4362 -5.4201 -3.0037 -2.9640 -2.9027 -2.7968 -1.0811 -1.0339 -0.7897 -0.7736 -0.7572 -0.6451 5.5490 5.6014 7.9377 8.1288 8.5780 8.6332 9.5245 9.6795 15.0294 15.0832 16.8214 16.9095 18.0858 18.1158 k = 0.1172 0.0677 0.1914 ( 1265 PWs) bands (ev): -5.4486 -5.4345 -3.0064 -2.9666 -2.9122 -2.8184 -1.0885 -1.0461 -0.7915 -0.7751 -0.7619 -0.6563 5.6324 5.6820 8.0097 8.1913 8.5992 8.6511 9.4580 9.6118 15.0786 15.1312 16.8662 16.9556 18.0938 18.1222 k = 0.1113 0.0643 0.1818 ( 1265 PWs) bands (ev): -5.4610 -5.4488 -3.0088 -2.9693 -2.9213 -2.8387 -1.0957 -1.0580 -0.7928 -0.7762 -0.7662 -0.6668 5.7142 5.7607 8.0792 8.2510 8.6195 8.6678 9.3939 9.5460 15.1292 15.1799 16.9110 17.0001 18.1013 18.1277 k = 0.1055 0.0609 0.1722 ( 1271 PWs) bands (ev): -5.4732 -5.4627 -3.0109 -2.9720 -2.9301 -2.8579 -1.1026 -1.0696 -0.7937 -0.7769 -0.7701 -0.6767 5.7943 5.8373 8.1458 8.3075 8.6389 8.6834 9.3321 9.4821 15.1805 15.2287 16.9567 17.0438 18.1081 18.1321 k = 0.0996 0.0575 0.1627 ( 1277 PWs) bands (ev): -5.4852 -5.4763 -3.0129 -2.9746 -2.9386 -2.8759 -1.1093 -1.0808 -0.7942 -0.7774 -0.7737 -0.6859 5.8724 5.9118 8.2095 8.3609 8.6573 8.6978 9.2729 9.4204 15.2317 15.2769 17.0044 17.0879 18.1136 18.1352 k = 0.0938 0.0541 0.1531 ( 1277 PWs) bands (ev): -5.4969 -5.4895 -3.0146 -2.9773 -2.9467 -2.8926 -1.1157 -1.0914 -0.7943 -0.7776 -0.7768 -0.6946 5.9482 5.9839 8.2701 8.4111 8.6748 8.7112 9.2164 9.3609 15.2822 15.3238 17.0549 17.1335 18.1177 18.1367 k = 0.0879 0.0507 0.1435 ( 1277 PWs) bands (ev): -5.5084 -5.5022 -3.0161 -2.9800 -2.9544 -2.9081 -1.1219 -1.1014 -0.7942 -0.7796 -0.7777 -0.7027 6.0215 6.0533 8.3275 8.4578 8.6914 8.7234 9.1627 9.3037 15.3311 15.3687 17.1091 17.1818 18.1202 18.1366 k = 0.0820 0.0474 0.1340 ( 1277 PWs) bands (ev): -5.5194 -5.5144 -3.0174 -2.9826 -2.9618 -2.9224 -1.1277 -1.1108 -0.7938 -0.7820 -0.7776 -0.7104 6.0920 6.1199 8.3818 8.5011 8.7072 8.7346 9.1119 9.2489 15.3776 15.4109 17.1676 17.2335 18.1209 18.1349 k = 0.0762 0.0440 0.1244 ( 1273 PWs) bands (ev): -5.5300 -5.5260 -3.0184 -2.9852 -2.9687 -2.9356 -1.1333 -1.1195 -0.7932 -0.7839 -0.7775 -0.7176 6.1593 6.1834 8.4327 8.5409 8.7221 8.7447 9.0643 9.1966 15.4212 15.4499 17.2310 17.2894 18.1199 18.1316 k = 0.0703 0.0406 0.1148 ( 1265 PWs) bands (ev): -5.5401 -5.5369 -3.0192 -2.9878 -2.9751 -2.9475 -1.1385 -1.1275 -0.7925 -0.7854 -0.7772 -0.7244 6.2233 6.2437 8.4803 8.5773 8.7362 8.7537 9.0199 9.1469 15.4611 15.4853 17.2995 17.3500 18.1172 18.1270 k = 0.0645 0.0372 0.1053 ( 1265 PWs) bands (ev): -5.5496 -5.5472 -3.0198 -2.9903 -2.9812 -2.9584 -1.1434 -1.1348 -0.7918 -0.7864 -0.7771 -0.7308 6.2836 6.3004 8.5246 8.6101 8.7494 8.7617 8.9789 9.0998 15.4971 15.5168 17.3727 17.4154 18.1132 18.1211 k = 0.0586 0.0338 0.0957 ( 1257 PWs) bands (ev): -5.5585 -5.5567 -3.0202 -2.9928 -2.9867 -2.9681 -1.1480 -1.1414 -0.7912 -0.7869 -0.7768 -0.7368 6.3399 6.3534 8.5655 8.6394 8.7617 8.7686 8.9415 9.0556 15.5288 15.5444 17.4503 17.4852 18.1080 18.1144 k = 0.0527 0.0304 0.0861 ( 1257 PWs) bands (ev): -5.5668 -5.5654 -3.0203 -2.9952 -2.9918 -2.9768 -1.1522 -1.1474 -0.7907 -0.7869 -0.7767 -0.7425 6.3920 6.4023 8.6030 8.6654 8.7729 8.7744 8.9077 9.0142 15.5563 15.5681 17.5312 17.5589 18.1021 18.1071 k = 0.0469 0.0271 0.0765 ( 1251 PWs) bands (ev): -5.5743 -5.5733 -3.0203 -2.9976 -2.9964 -2.9845 -1.1560 -1.1526 -0.7903 -0.7863 -0.7766 -0.7479 6.4394 6.4471 8.6371 8.6881 8.7792 8.7830 8.8778 8.9760 15.5795 15.5881 17.6141 17.6351 18.0956 18.0995 k = 0.0410 0.0237 0.0670 ( 1251 PWs) bands (ev): -5.5810 -5.5804 -3.0201 -3.0006 -2.9999 -2.9911 -1.1595 -1.1572 -0.7899 -0.7855 -0.7766 -0.7529 6.4820 6.4874 8.6679 8.7078 8.7830 8.7918 8.8519 8.9410 15.5988 15.6048 17.6972 17.7123 18.0889 18.0920 k = 0.0352 0.0203 0.0574 ( 1247 PWs) bands (ev): -5.5870 -5.5866 -3.0196 -3.0041 -3.0022 -2.9969 -1.1625 -1.1611 -0.7892 -0.7845 -0.7766 -0.7576 6.5194 6.5230 8.6954 8.7248 8.7857 8.7988 8.8304 8.9093 15.6145 15.6183 17.7781 17.7883 18.0824 18.0848 k = 0.0293 0.0169 0.0478 ( 1243 PWs) bands (ev): -5.5921 -5.5919 -3.0190 -3.0072 -3.0043 -3.0016 -1.1652 -1.1643 -0.7882 -0.7835 -0.7767 -0.7619 6.5515 6.5537 8.7195 8.7392 8.7873 8.8024 8.8148 8.8813 15.6268 15.6291 17.8543 17.8605 18.0764 18.0782 k = 0.0234 0.0135 0.0383 ( 1243 PWs) bands (ev): -5.5963 -5.5962 -3.0182 -3.0097 -3.0065 -3.0055 -1.1674 -1.1669 -0.7870 -0.7825 -0.7770 -0.7660 6.5780 6.5792 8.7402 8.7514 8.7879 8.7958 8.8117 8.8571 15.6363 15.6375 17.9229 17.9261 18.0711 18.0724 k = 0.0176 0.0101 0.0287 ( 1243 PWs) bands (ev): -5.5996 -5.5996 -3.0172 -3.0115 -3.0089 -3.0081 -1.1691 -1.1689 -0.7855 -0.7815 -0.7773 -0.7697 6.5988 6.5993 8.7574 8.7616 8.7872 8.7873 8.8127 8.8372 15.6432 15.6437 17.9806 17.9819 18.0668 18.0676 k = 0.0117 0.0068 0.0191 ( 1243 PWs) bands (ev): -5.6020 -5.6020 -3.0161 -3.0128 -3.0111 -3.0100 -1.1704 -1.1703 -0.7836 -0.7806 -0.7778 -0.7731 6.6137 6.6138 8.7700 8.7706 8.7820 8.7857 8.8125 8.8219 15.6479 15.6480 18.0244 18.0247 18.0636 18.0641 k = 0.0059 0.0034 0.0096 ( 1243 PWs) bands (ev): -5.6035 -5.6035 -3.0148 -3.0134 -3.0126 -3.0118 -1.1712 -1.1712 -0.7815 -0.7797 -0.7783 -0.7762 6.6226 6.6226 8.7766 8.7788 8.7801 8.7833 8.8109 8.8125 15.6506 15.6506 18.0518 18.0518 18.0617 18.0619 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.6040 -5.6040 -3.0134 -3.0134 -3.0134 -3.0134 -1.1714 -1.1714 -0.7790 -0.7790 -0.7790 -0.7790 6.6256 6.6256 8.7807 8.7807 8.7807 8.7807 8.8096 8.8096 15.6514 15.6514 18.0611 18.0611 18.0611 18.0611 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.6040 -5.6040 -3.0134 -3.0134 -3.0134 -3.0134 -1.1714 -1.1714 -0.7790 -0.7790 -0.7790 -0.7790 6.6256 6.6256 8.7807 8.7807 8.7807 8.7807 8.8096 8.8096 15.6514 15.6514 18.0611 18.0611 18.0611 18.0611 k = 0.0096 0.0056 0.0039 ( 1243 PWs) bands (ev): -5.6035 -5.6035 -3.0149 -3.0130 -3.0130 -3.0117 -1.1712 -1.1712 -0.7815 -0.7791 -0.7791 -0.7761 6.6226 6.6226 8.7770 8.7794 8.7794 8.7828 8.8117 8.8117 15.6506 15.6506 18.0515 18.0515 18.0619 18.0621 k = 0.0192 0.0111 0.0079 ( 1243 PWs) bands (ev): -5.6020 -5.6020 -3.0163 -3.0119 -3.0119 -3.0100 -1.1704 -1.1704 -0.7838 -0.7792 -0.7792 -0.7728 6.6136 6.6136 8.7719 8.7761 8.7761 8.7833 8.8177 8.8177 15.6479 15.6479 18.0234 18.0235 18.0644 18.0650 k = 0.0288 0.0167 0.0118 ( 1243 PWs) bands (ev): -5.5996 -5.5996 -3.0176 -3.0100 -3.0100 -3.0082 -1.1690 -1.1690 -0.7856 -0.7796 -0.7796 -0.7692 6.5987 6.5987 8.7652 8.7709 8.7709 8.7824 8.8271 8.8271 15.6434 15.6434 17.9788 17.9788 18.0687 18.0695 k = 0.0385 0.0222 0.0157 ( 1243 PWs) bands (ev): -5.5962 -5.5962 -3.0188 -3.0073 -3.0073 -3.0063 -1.1671 -1.1671 -0.7871 -0.7800 -0.7800 -0.7654 6.5780 6.5780 8.7570 8.7642 8.7642 8.7798 8.8396 8.8396 15.6367 15.6367 17.9204 17.9204 18.0747 18.0758 k = 0.0481 0.0278 0.0196 ( 1243 PWs) bands (ev): -5.5919 -5.5919 -3.0199 -3.0043 -3.0039 -3.0039 -1.1647 -1.1647 -0.7881 -0.7805 -0.7805 -0.7611 6.5514 6.5514 8.7474 8.7560 8.7560 8.7757 8.8552 8.8552 15.6277 15.6277 17.8515 17.8515 18.0824 18.0838 k = 0.0577 0.0333 0.0236 ( 1249 PWs) bands (ev): -5.5866 -5.5866 -3.0208 -3.0023 -2.9997 -2.9997 -1.1617 -1.1617 -0.7888 -0.7811 -0.7811 -0.7567 6.5193 6.5193 8.7364 8.7461 8.7462 8.7701 8.8736 8.8736 15.6159 15.6159 17.7753 17.7753 18.0915 18.0932 k = 0.0673 0.0389 0.0275 ( 1249 PWs) bands (ev): -5.5805 -5.5805 -3.0217 -3.0002 -2.9947 -2.9947 -1.1582 -1.1582 -0.7891 -0.7818 -0.7818 -0.7519 6.4816 6.4816 8.7240 8.7348 8.7348 8.7631 8.8950 8.8950 15.6009 15.6010 17.6951 17.6951 18.1021 18.1040 k = 0.0769 0.0444 0.0314 ( 1249 PWs) bands (ev): -5.5736 -5.5736 -3.0224 -2.9981 -2.9889 -2.9889 -1.1542 -1.1542 -0.7891 -0.7825 -0.7825 -0.7468 6.4386 6.4386 8.7103 8.7220 8.7220 8.7545 8.9189 8.9189 15.5824 15.5825 17.6136 17.6136 18.1140 18.1162 k = 0.0865 0.0500 0.0353 ( 1261 PWs) bands (ev): -5.5658 -5.5658 -3.0230 -2.9960 -2.9823 -2.9823 -1.1496 -1.1496 -0.7886 -0.7832 -0.7832 -0.7415 6.3903 6.3903 8.6953 8.7076 8.7076 8.7445 8.9453 8.9453 15.5599 15.5600 17.5332 17.5332 18.1269 18.1294 k = 0.0962 0.0555 0.0393 ( 1261 PWs) bands (ev): -5.5573 -5.5573 -3.0234 -2.9938 -2.9748 -2.9748 -1.1445 -1.1445 -0.7877 -0.7838 -0.7838 -0.7360 6.3371 6.3371 8.6791 8.6918 8.6918 8.7331 8.9741 8.9741 15.5331 15.5331 17.4561 17.4561 18.1408 18.1435 k = 0.1058 0.0611 0.0432 ( 1267 PWs) bands (ev): -5.5481 -5.5481 -3.0238 -2.9916 -2.9665 -2.9665 -1.1389 -1.1389 -0.7864 -0.7844 -0.7844 -0.7302 6.2789 6.2789 8.6618 8.6746 8.6746 8.7204 9.0049 9.0049 15.5015 15.5016 17.3839 17.3839 18.1555 18.1584 k = 0.1154 0.0666 0.0471 ( 1267 PWs) bands (ev): -5.5382 -5.5382 -3.0240 -2.9894 -2.9573 -2.9573 -1.1328 -1.1328 -0.7848 -0.7848 -0.7846 -0.7242 6.2161 6.2161 8.6435 8.6562 8.6562 8.7064 9.0377 9.0377 15.4652 15.4653 17.3178 17.3178 18.1707 18.1738 k = 0.1250 0.0722 0.0510 ( 1267 PWs) bands (ev): -5.5277 -5.5277 -3.0241 -2.9872 -2.9473 -2.9473 -1.1262 -1.1262 -0.7849 -0.7849 -0.7825 -0.7180 6.1488 6.1488 8.6242 8.6365 8.6365 8.6912 9.0721 9.0722 15.4241 15.4242 17.2586 17.2586 18.1863 18.1895 k = 0.1346 0.0777 0.0550 ( 1267 PWs) bands (ev): -5.5167 -5.5166 -3.0241 -2.9850 -2.9363 -2.9363 -1.1192 -1.1192 -0.7848 -0.7848 -0.7799 -0.7116 6.0771 6.0771 8.6039 8.6156 8.6156 8.6749 9.1081 9.1081 15.3785 15.3785 17.2069 17.2069 18.2020 18.2053 k = 0.1442 0.0833 0.0589 ( 1272 PWs) bands (ev): -5.5051 -5.5051 -3.0240 -2.9829 -2.9244 -2.9244 -1.1118 -1.1118 -0.7843 -0.7843 -0.7770 -0.7050 6.0012 6.0012 8.5828 8.5937 8.5937 8.6573 9.1454 9.1454 15.3287 15.3288 17.1626 17.1626 18.2177 18.2210 k = 0.1538 0.0888 0.0628 ( 1278 PWs) bands (ev): -5.4932 -5.4932 -3.0238 -2.9809 -2.9116 -2.9116 -1.1040 -1.1040 -0.7834 -0.7834 -0.7736 -0.6983 5.9214 5.9214 8.5609 8.5707 8.5707 8.6388 9.1837 9.1837 15.2754 15.2755 17.1257 17.1257 18.2330 18.2362 k = 0.1635 0.0944 0.0667 ( 1278 PWs) bands (ev): -5.4809 -5.4809 -3.0234 -2.9788 -2.8979 -2.8979 -1.0959 -1.0959 -0.7818 -0.7818 -0.7699 -0.6915 5.8377 5.8377 8.5384 8.5469 8.5469 8.6193 9.2230 9.2230 15.2194 15.2195 17.0956 17.0957 18.2478 18.2509 k = 0.1731 0.0999 0.0707 ( 1278 PWs) bands (ev): -5.4684 -5.4683 -3.0230 -2.9768 -2.8833 -2.8832 -1.0877 -1.0877 -0.7795 -0.7795 -0.7657 -0.6845 5.7505 5.7505 8.5153 8.5223 8.5223 8.5990 9.2630 9.2630 15.1614 15.1615 17.0719 17.0719 18.2619 18.2647 k = 0.1827 0.1055 0.0746 ( 1272 PWs) bands (ev): -5.4556 -5.4556 -3.0224 -2.9749 -2.8677 -2.8676 -1.0793 -1.0793 -0.7764 -0.7764 -0.7611 -0.6774 5.6598 5.6598 8.4917 8.4969 8.4969 8.5778 9.3035 9.3035 15.1023 15.1023 17.0537 17.0537 18.2750 18.2775 k = 0.1923 0.1110 0.0785 ( 1272 PWs) bands (ev): -5.4427 -5.4426 -3.0218 -2.9731 -2.8512 -2.8512 -1.0709 -1.0709 -0.7722 -0.7722 -0.7562 -0.6703 5.5659 5.5659 8.4677 8.4710 8.4710 8.5559 9.3442 9.3442 15.0429 15.0429 17.0404 17.0405 18.2871 18.2891 k = 0.2019 0.1166 0.0824 ( 1266 PWs) bands (ev): -5.4297 -5.4296 -3.0211 -2.9714 -2.8337 -2.8337 -1.0626 -1.0626 -0.7667 -0.7667 -0.7509 -0.6630 5.4690 5.4690 8.4433 8.4445 8.4445 8.5334 9.3851 9.3851 14.9839 14.9840 17.0313 17.0313 18.2978 18.2992 k = 0.2115 0.1221 0.0864 ( 1266 PWs) bands (ev): -5.4166 -5.4166 -3.0202 -2.9698 -2.8155 -2.8155 -1.0546 -1.0546 -0.7599 -0.7599 -0.7453 -0.6558 5.3694 5.3694 8.4175 8.4175 8.4188 8.5103 9.4259 9.4259 14.9262 14.9262 17.0257 17.0257 18.3071 18.3079 k = 0.2212 0.1277 0.0903 ( 1272 PWs) bands (ev): -5.4037 -5.4037 -3.0194 -2.9683 -2.7964 -2.7964 -1.0469 -1.0469 -0.7515 -0.7515 -0.7393 -0.6486 5.2671 5.2672 8.3903 8.3903 8.3940 8.4867 9.4664 9.4664 14.8701 14.8702 17.0228 17.0229 18.3149 18.3149 k = 0.2308 0.1332 0.0942 ( 1266 PWs) bands (ev): -5.3909 -5.3908 -3.0184 -2.9669 -2.7765 -2.7765 -1.0398 -1.0398 -0.7413 -0.7413 -0.7330 -0.6413 5.1626 5.1626 8.3628 8.3628 8.3693 8.4627 9.5065 9.5065 14.8164 14.8164 17.0223 17.0223 18.3202 18.3210 k = 0.2404 0.1388 0.0981 ( 1266 PWs) bands (ev): -5.3782 -5.3782 -3.0173 -2.9656 -2.7559 -2.7559 -1.0333 -1.0333 -0.7292 -0.7292 -0.7264 -0.6341 5.0561 5.0561 8.3351 8.3351 8.3445 8.4385 9.5460 9.5460 14.7653 14.7653 17.0235 17.0235 18.3238 18.3255 k = 0.2500 0.1443 0.1021 ( 1260 PWs) bands (ev): -5.3658 -5.3657 -3.0162 -2.9644 -2.7345 -2.7345 -1.0274 -1.0274 -0.7195 -0.7150 -0.7150 -0.6269 4.9477 4.9477 8.3075 8.3075 8.3199 8.4140 9.5847 9.5847 14.7172 14.7173 17.0260 17.0261 18.3256 18.3283 k = 0.2596 0.1499 0.1060 ( 1272 PWs) bands (ev): -5.3536 -5.3536 -3.0151 -2.9634 -2.7126 -2.7126 -1.0224 -1.0224 -0.7125 -0.6987 -0.6987 -0.6199 4.8378 4.8378 8.2798 8.2798 8.2954 8.3893 9.6225 9.6225 14.6725 14.6725 17.0295 17.0295 18.3257 18.3294 k = 0.2692 0.1554 0.1099 ( 1272 PWs) bands (ev): -5.3418 -5.3418 -3.0139 -2.9625 -2.6902 -2.6902 -1.0180 -1.0180 -0.7051 -0.6802 -0.6802 -0.6130 4.7266 4.7267 8.2523 8.2523 8.2713 8.3646 9.6592 9.6592 14.6312 14.6312 17.0336 17.0336 18.3241 18.3288 k = 0.2788 0.1610 0.1138 ( 1266 PWs) bands (ev): -5.3303 -5.3303 -3.0126 -2.9618 -2.6673 -2.6673 -1.0144 -1.0144 -0.6976 -0.6594 -0.6594 -0.6062 4.6146 4.6146 8.2251 8.2251 8.2475 8.3400 9.6947 9.6947 14.5935 14.5935 17.0380 17.0381 18.3209 18.3266 k = 0.2885 0.1665 0.1178 ( 1266 PWs) bands (ev): -5.3193 -5.3193 -3.0113 -2.9611 -2.6441 -2.6441 -1.0114 -1.0114 -0.6899 -0.6364 -0.6364 -0.5996 4.5018 4.5018 8.1982 8.1982 8.2243 8.3155 9.7289 9.7289 14.5593 14.5594 17.0426 17.0427 18.3163 18.3230 k = 0.2981 0.1721 0.1217 ( 1272 PWs) bands (ev): -5.3087 -5.3087 -3.0099 -2.9607 -2.6207 -2.6207 -1.0092 -1.0092 -0.6821 -0.6113 -0.6113 -0.5932 4.3888 4.3888 8.1718 8.1718 8.2015 8.2912 9.7617 9.7617 14.5288 14.5289 17.0472 17.0472 18.3103 18.3179 k = 0.3077 0.1776 0.1256 ( 1272 PWs) bands (ev): -5.2985 -5.2985 -3.0085 -2.9603 -2.5972 -2.5972 -1.0074 -1.0074 -0.6742 -0.5870 -0.5841 -0.5841 4.2757 4.2757 8.1459 8.1459 8.1794 8.2672 9.7929 9.7929 14.5019 14.5019 17.0516 17.0516 18.3032 18.3116 k = 0.3173 0.1832 0.1295 ( 1272 PWs) bands (ev): -5.2889 -5.2889 -3.0070 -2.9601 -2.5738 -2.5738 -1.0061 -1.0061 -0.6662 -0.5810 -0.5548 -0.5548 4.1630 4.1630 8.1206 8.1206 8.1580 8.2437 9.8226 9.8226 14.4784 14.4785 17.0557 17.0557 18.2950 18.3042 k = 0.3269 0.1887 0.1335 ( 1272 PWs) bands (ev): -5.2798 -5.2797 -3.0055 -2.9600 -2.5505 -2.5505 -1.0053 -1.0053 -0.6581 -0.5754 -0.5238 -0.5238 4.0509 4.0510 8.0961 8.0961 8.1373 8.2205 9.8507 9.8507 14.4583 14.4583 17.0594 17.0595 18.2860 18.2959 k = 0.3365 0.1943 0.1374 ( 1272 PWs) bands (ev): -5.2711 -5.2711 -3.0040 -2.9601 -2.5275 -2.5275 -1.0048 -1.0048 -0.6501 -0.5700 -0.4910 -0.4910 3.9400 3.9400 8.0723 8.0723 8.1176 8.1980 9.8770 9.8770 14.4413 14.4413 17.0628 17.0628 18.2764 18.2867 k = 0.3462 0.1999 0.1413 ( 1272 PWs) bands (ev): -5.2630 -5.2630 -3.0024 -2.9602 -2.5050 -2.5050 -1.0045 -1.0045 -0.6420 -0.5650 -0.4566 -0.4566 3.8306 3.8306 8.0495 8.0495 8.0987 8.1760 9.9017 9.9017 14.4272 14.4273 17.0658 17.0658 18.2663 18.2770 k = 0.3558 0.2054 0.1452 ( 1272 PWs) bands (ev): -5.2555 -5.2554 -3.0008 -2.9605 -2.4831 -2.4831 -1.0045 -1.0045 -0.6341 -0.5603 -0.4209 -0.4209 3.7231 3.7232 8.0275 8.0275 8.0808 8.1548 9.9246 9.9246 14.4159 14.4159 17.0683 17.0683 18.2559 18.2668 k = 0.3654 0.2110 0.1492 ( 1260 PWs) bands (ev): -5.2484 -5.2484 -2.9992 -2.9609 -2.4619 -2.4619 -1.0046 -1.0046 -0.6261 -0.5560 -0.3841 -0.3841 3.6181 3.6181 8.0067 8.0067 8.0640 8.1344 9.9459 9.9459 14.4071 14.4072 17.0704 17.0705 18.2454 18.2564 k = 0.3750 0.2165 0.1531 ( 1260 PWs) bands (ev): -5.2419 -5.2419 -2.9976 -2.9614 -2.4416 -2.4416 -1.0049 -1.0049 -0.6184 -0.5521 -0.3465 -0.3465 3.5159 3.5159 7.9869 7.9869 8.0483 8.1148 9.9655 9.9655 14.4005 14.4005 17.0722 17.0722 18.2348 18.2458 k = 0.3846 0.2221 0.1570 ( 1260 PWs) bands (ev): -5.2360 -5.2359 -2.9959 -2.9621 -2.4222 -2.4222 -1.0052 -1.0052 -0.6109 -0.5486 -0.3083 -0.3083 3.4172 3.4172 7.9683 7.9683 8.0338 8.0961 9.9833 9.9833 14.3958 14.3958 17.0735 17.0735 18.2245 18.2353 k = 0.3942 0.2276 0.1609 ( 1254 PWs) bands (ev): -5.2305 -5.2305 -2.9943 -2.9628 -2.4040 -2.4040 -1.0056 -1.0056 -0.6035 -0.5455 -0.2700 -0.2700 3.3224 3.3224 7.9509 7.9509 8.0205 8.0785 9.9995 9.9995 14.3928 14.3928 17.0746 17.0746 18.2146 18.2250 k = 0.4038 0.2332 0.1649 ( 1254 PWs) bands (ev): -5.2256 -5.2255 -2.9926 -2.9637 -2.3870 -2.3870 -1.0060 -1.0060 -0.5965 -0.5430 -0.2320 -0.2320 3.2323 3.2323 7.9349 7.9349 8.0084 8.0618 10.0142 10.0142 14.3911 14.3911 17.0753 17.0753 18.2051 18.2151 k = 0.4135 0.2387 0.1688 ( 1254 PWs) bands (ev): -5.2211 -5.2211 -2.9910 -2.9646 -2.3713 -2.3713 -1.0065 -1.0065 -0.5896 -0.5409 -0.1949 -0.1949 3.1474 3.1474 7.9201 7.9201 7.9976 8.0463 10.0272 10.0272 14.3906 14.3906 17.0758 17.0759 18.1962 18.2056 k = 0.4231 0.2443 0.1727 ( 1254 PWs) bands (ev): -5.2172 -5.2172 -2.9893 -2.9656 -2.3570 -2.3570 -1.0069 -1.0069 -0.5831 -0.5393 -0.1590 -0.1590 3.0685 3.0685 7.9068 7.9068 7.9882 8.0319 10.0387 10.0387 14.3909 14.3909 17.0762 17.0762 18.1880 18.1967 k = 0.4327 0.2498 0.1766 ( 1254 PWs) bands (ev): -5.2138 -5.2138 -2.9876 -2.9667 -2.3443 -2.3442 -1.0073 -1.0073 -0.5770 -0.5383 -0.1252 -0.1252 2.9963 2.9963 7.8950 7.8950 7.9801 8.0188 10.0487 10.0487 14.3918 14.3918 17.0763 17.0763 18.1807 18.1885 k = 0.4423 0.2554 0.1806 ( 1254 PWs) bands (ev): -5.2108 -5.2108 -2.9859 -2.9679 -2.3330 -2.3330 -1.0077 -1.0077 -0.5711 -0.5377 -0.0939 -0.0939 2.9316 2.9316 7.8846 7.8846 7.9735 8.0069 10.0573 10.0573 14.3931 14.3931 17.0764 17.0764 18.1742 18.1811 k = 0.4519 0.2609 0.1845 ( 1242 PWs) bands (ev): -5.2083 -5.2083 -2.9843 -2.9691 -2.3234 -2.3234 -1.0080 -1.0080 -0.5657 -0.5376 -0.0658 -0.0658 2.8751 2.8751 7.8758 7.8758 7.9683 7.9963 10.0645 10.0645 14.3947 14.3947 17.0763 17.0764 18.1687 18.1746 k = 0.4615 0.2665 0.1884 ( 1242 PWs) bands (ev): -5.2063 -5.2063 -2.9826 -2.9705 -2.3155 -2.3155 -1.0083 -1.0083 -0.5607 -0.5381 -0.0418 -0.0418 2.8277 2.8277 7.8685 7.8685 7.9646 7.9871 10.0704 10.0704 14.3961 14.3962 17.0763 17.0763 18.1643 18.1691 k = 0.4712 0.2720 0.1923 ( 1248 PWs) bands (ev): -5.2047 -5.2047 -2.9810 -2.9719 -2.3093 -2.3093 -1.0085 -1.0085 -0.5562 -0.5392 -0.0223 -0.0223 2.7899 2.7899 7.8628 7.8628 7.9622 7.9792 10.0748 10.0748 14.3974 14.3974 17.0762 17.0762 18.1609 18.1645 k = 0.4808 0.2776 0.1963 ( 1254 PWs) bands (ev): -5.2036 -5.2036 -2.9794 -2.9733 -2.3049 -2.3049 -1.0087 -1.0087 -0.5521 -0.5407 -0.0080 -0.0080 2.7625 2.7625 7.8587 7.8587 7.9614 7.9727 10.0780 10.0780 14.3984 14.3984 17.0761 17.0761 18.1586 18.1611 k = 0.4904 0.2831 0.2002 ( 1260 PWs) bands (ev): -5.2030 -5.2030 -2.9779 -2.9748 -2.3022 -2.3022 -1.0088 -1.0088 -0.5485 -0.5428 0.0008 0.0008 2.7458 2.7458 7.8563 7.8563 7.9620 7.9677 10.0799 10.0799 14.3990 14.3990 17.0760 17.0760 18.1575 18.1588 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9763 -2.9763 -2.3013 -2.3013 -1.0088 -1.0088 -0.5454 -0.5454 0.0038 0.0038 2.7402 2.7402 7.8555 7.8555 7.9641 7.9641 10.0806 10.0806 14.3992 14.3992 17.0760 17.0760 18.1576 18.1576 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9763 -2.9763 -2.3013 -2.3013 -1.0088 -1.0088 -0.5454 -0.5454 0.0038 0.0038 2.7402 2.7402 7.8555 7.8555 7.9641 7.9641 10.0806 10.0806 14.3992 14.3992 17.0760 17.0760 18.1576 18.1576 k = 0.5034 0.2789 0.2096 ( 1260 PWs) bands (ev): -5.2051 -5.2000 -2.9761 -2.9761 -2.3157 -2.2870 -1.0091 -1.0079 -0.5456 -0.5456 -0.0069 0.0151 2.7404 2.7415 7.8338 7.8667 7.9608 7.9615 10.0747 10.1003 14.3966 14.4019 17.0664 17.0785 18.1505 18.1505 k = 0.5068 0.2692 0.2152 ( 1253 PWs) bands (ev): -5.2071 -5.1968 -2.9755 -2.9755 -2.3301 -2.2729 -1.0088 -1.0065 -0.5462 -0.5461 -0.0168 0.0271 2.7423 2.7445 7.8005 7.8690 7.9498 7.9552 10.0830 10.1331 14.3940 14.4048 17.0492 17.0740 18.1302 18.1303 k = 0.5101 0.2594 0.2207 ( 1251 PWs) bands (ev): -5.2087 -5.1933 -2.9746 -2.9744 -2.3446 -2.2589 -1.0079 -1.0045 -0.5471 -0.5469 -0.0259 0.0397 2.7458 2.7491 7.7552 7.8625 7.9315 7.9467 10.1052 10.1776 14.3914 14.4077 17.0237 17.0623 18.0993 18.0998 k = 0.5135 0.2497 0.2262 ( 1246 PWs) bands (ev): -5.2099 -5.1895 -2.9733 -2.9730 -2.3590 -2.2451 -1.0063 -1.0020 -0.5485 -0.5479 -0.0341 0.0527 2.7509 2.7554 7.6987 7.8443 7.9093 7.9366 10.1405 10.2324 14.3887 14.4108 16.9893 17.0430 18.0618 18.0629 k = 0.5169 0.2399 0.2317 ( 1250 PWs) bands (ev): -5.2107 -5.1853 -2.9718 -2.9711 -2.3735 -2.2315 -1.0041 -0.9991 -0.5503 -0.5492 -0.0414 0.0662 2.7574 2.7632 7.6324 7.8103 7.8888 7.9251 10.1876 10.2960 14.3858 14.4139 16.9451 17.0155 18.0215 18.0239 k = 0.5203 0.2302 0.2372 ( 1250 PWs) bands (ev): -5.2112 -5.1808 -2.9699 -2.9687 -2.3878 -2.2181 -1.0013 -0.9957 -0.5526 -0.5506 -0.0478 0.0800 2.7655 2.7725 7.5581 7.7612 7.8709 7.9121 10.2450 10.3667 14.3826 14.4171 16.8907 16.9796 17.9823 17.9865 k = 0.5236 0.2204 0.2427 ( 1248 PWs) bands (ev): -5.2113 -5.1760 -2.9678 -2.9658 -2.4021 -2.2050 -0.9978 -0.9919 -0.5553 -0.5522 -0.0532 0.0942 2.7750 2.7834 7.4772 7.7008 7.8535 7.8975 10.3112 10.4434 14.3789 14.4201 16.8264 16.9353 17.9471 17.9534 k = 0.5270 0.2107 0.2483 ( 1246 PWs) bands (ev): -5.2110 -5.1709 -2.9654 -2.9624 -2.4162 -2.1922 -0.9936 -0.9878 -0.5583 -0.5539 -0.0576 0.1086 2.7858 2.7957 7.3911 7.6320 7.8350 7.8811 10.3846 10.5246 14.3746 14.4229 16.7529 16.8830 17.9178 17.9264 k = 0.5304 0.2009 0.2538 ( 1247 PWs) bands (ev): -5.2104 -5.1656 -2.9627 -2.9586 -2.4301 -2.1797 -0.9887 -0.9834 -0.5618 -0.5556 -0.0611 0.1232 2.7979 2.8093 7.3008 7.5568 7.8151 7.8631 10.4638 10.6095 14.3693 14.4254 16.6717 16.8241 17.8954 17.9061 k = 0.5338 0.1911 0.2593 ( 1243 PWs) bands (ev): -5.2095 -5.1601 -2.9599 -2.9542 -2.4439 -2.1675 -0.9832 -0.9786 -0.5656 -0.5573 -0.0635 0.1380 2.8113 2.8243 7.2074 7.4768 7.7936 7.8435 10.5476 10.6969 14.3630 14.4272 16.5845 16.7599 17.8801 17.8924 k = 0.5372 0.1814 0.2648 ( 1251 PWs) bands (ev): -5.2083 -5.1544 -2.9569 -2.9494 -2.4574 -2.1556 -0.9771 -0.9737 -0.5697 -0.5590 -0.0650 0.1528 2.8258 2.8405 7.1117 7.3930 7.7704 7.8222 10.6349 10.7862 14.3553 14.4282 16.4934 16.6924 17.8715 17.8850 k = 0.5405 0.1716 0.2703 ( 1251 PWs) bands (ev): -5.2069 -5.1486 -2.9538 -2.9441 -2.4706 -2.1440 -0.9704 -0.9686 -0.5740 -0.5606 -0.0654 0.1677 2.8413 2.8577 7.0146 7.3066 7.7456 7.7993 10.7247 10.8765 14.3458 14.4280 16.4003 16.6235 17.8690 17.8830 k = 0.5439 0.1619 0.2758 ( 1253 PWs) bands (ev): -5.2051 -5.1427 -2.9505 -2.9383 -2.4835 -2.1328 -0.9633 -0.9631 -0.5786 -0.5620 -0.0649 0.1827 2.8577 2.8759 6.9165 7.2185 7.7193 7.7749 10.8162 10.9674 14.3344 14.4261 16.3072 16.5550 17.8717 17.8856 k = 0.5473 0.1521 0.2814 ( 1253 PWs) bands (ev): -5.2032 -5.1366 -2.9471 -2.9319 -2.4961 -2.1219 -0.9580 -0.9552 -0.5833 -0.5633 -0.0635 0.1976 2.8748 2.8950 6.8182 7.1293 7.6916 7.7491 10.9086 11.0581 14.3205 14.4221 16.2161 16.4887 17.8789 17.8922 k = 0.5507 0.1424 0.2869 ( 1251 PWs) bands (ev): -5.2010 -5.1306 -2.9436 -2.9251 -2.5084 -2.1113 -0.9526 -0.9468 -0.5882 -0.5644 -0.0611 0.2125 2.8926 2.9147 6.7203 7.0399 7.6627 7.7220 11.0014 11.1482 14.3038 14.4153 16.1285 16.4262 17.8899 17.9020 k = 0.5541 0.1326 0.2924 ( 1253 PWs) bands (ev): -5.1987 -5.1245 -2.9401 -2.9178 -2.5202 -2.1011 -0.9472 -0.9379 -0.5931 -0.5652 -0.0579 0.2274 2.9109 2.9349 6.6231 6.9507 7.6326 7.6937 11.0939 11.2373 14.2840 14.4050 16.0463 16.3686 17.9040 17.9145 k = 0.5574 0.1229 0.2979 ( 1255 PWs) bands (ev): -5.1962 -5.1185 -2.9366 -2.9101 -2.5316 -2.0913 -0.9419 -0.9286 -0.5980 -0.5657 -0.0538 0.2421 2.9295 2.9554 6.5272 6.8623 7.6015 7.6644 11.1856 11.3249 14.2607 14.3904 15.9708 16.3173 17.9208 17.9291 k = 0.5608 0.1131 0.3034 ( 1251 PWs) bands (ev): -5.1936 -5.1125 -2.9330 -2.9020 -2.5426 -2.0818 -0.9367 -0.9189 -0.6029 -0.5659 -0.0489 0.2567 2.9482 2.9760 6.4331 6.7753 7.5696 7.6341 11.2760 11.4106 14.2338 14.3709 15.9037 16.2730 17.9397 17.9454 k = 0.5642 0.1034 0.3089 ( 1251 PWs) bands (ev): -5.1908 -5.1067 -2.9295 -2.8935 -2.5531 -2.0727 -0.9316 -0.9089 -0.6077 -0.5658 -0.0432 0.2711 2.9669 2.9965 6.3412 6.6903 7.5369 7.6030 11.3647 11.4941 14.2030 14.3457 15.8460 16.2364 17.9603 17.9630 k = 0.5676 0.0936 0.3145 ( 1251 PWs) bands (ev): -5.1880 -5.1010 -2.9260 -2.8846 -2.5631 -2.0639 -0.9267 -0.8987 -0.6124 -0.5654 -0.0368 0.2853 2.9853 3.0167 6.2521 6.6077 7.5037 7.5712 11.4512 11.5751 14.1682 14.3143 15.7988 16.2080 17.9814 17.9824 k = 0.5709 0.0839 0.3200 ( 1251 PWs) bands (ev): -5.1852 -5.0954 -2.9226 -2.8755 -2.5726 -2.0555 -0.9221 -0.8883 -0.6170 -0.5646 -0.0297 0.2992 3.0032 3.0363 6.1662 6.5280 7.4700 7.5389 11.5353 11.6531 14.1296 14.2765 15.7626 16.1880 18.0004 18.0055 k = 0.5743 0.0741 0.3255 ( 1256 PWs) bands (ev): -5.1823 -5.0901 -2.9193 -2.8662 -2.5814 -2.0475 -0.9177 -0.8778 -0.6214 -0.5634 -0.0220 0.3129 3.0204 3.0551 6.0840 6.4517 7.4360 7.5061 11.6164 11.7281 14.0874 14.2322 15.7376 16.1765 18.0196 18.0295 k = 0.5777 0.0644 0.3310 ( 1256 PWs) bands (ev): -5.1794 -5.0850 -2.9161 -2.8568 -2.5896 -2.0399 -0.9136 -0.8672 -0.6257 -0.5618 -0.0138 0.3262 3.0366 3.0728 6.0059 6.3793 7.4019 7.4731 11.6944 11.7996 14.0418 14.1820 15.7237 16.1732 18.0388 18.0540 k = 0.5811 0.0546 0.3365 ( 1260 PWs) bands (ev): -5.1765 -5.0802 -2.9130 -2.8473 -2.5971 -2.0327 -0.9098 -0.8567 -0.6297 -0.5599 -0.0050 0.3392 3.0517 3.0891 5.9325 6.3113 7.3677 7.4400 11.7689 11.8676 13.9933 14.1264 15.7204 16.1778 18.0577 18.0788 k = 0.5845 0.0449 0.3420 ( 1260 PWs) bands (ev): -5.1736 -5.0756 -2.9101 -2.8379 -2.6039 -2.0260 -0.9063 -0.8463 -0.6334 -0.5577 0.0041 0.3517 3.0654 3.1040 5.8641 6.2481 7.3337 7.4069 11.8397 11.9318 13.9423 14.0663 15.7268 16.1899 18.0760 18.1038 k = 0.5878 0.0351 0.3476 ( 1256 PWs) bands (ev): -5.1708 -5.0713 -2.9073 -2.8288 -2.6097 -2.0196 -0.9031 -0.8362 -0.6370 -0.5552 0.0135 0.3636 3.0775 3.1172 5.8014 6.1901 7.3001 7.3740 11.9065 11.9920 13.8894 14.0028 15.7421 16.2088 18.0934 18.1286 k = 0.5912 0.0254 0.3531 ( 1256 PWs) bands (ev): -5.1681 -5.0674 -2.9046 -2.8200 -2.6146 -2.0138 -0.9003 -0.8263 -0.6403 -0.5525 0.0231 0.3749 3.0880 3.1285 5.7445 6.1377 7.2668 7.3414 11.9691 12.0481 13.8349 13.9366 15.7652 16.2339 18.1099 18.1533 k = 0.5946 0.0156 0.3586 ( 1256 PWs) bands (ev): -5.1654 -5.0638 -2.9022 -2.8118 -2.6185 -2.0084 -0.8977 -0.8167 -0.6433 -0.5495 0.0328 0.3854 3.0967 3.1378 5.6940 6.0913 7.2342 7.3092 12.0273 12.1000 13.7795 13.8687 15.7952 16.2644 18.1251 18.1774 k = 0.5980 0.0059 0.3641 ( 1258 PWs) bands (ev): -5.1629 -5.0605 -2.8999 -2.8043 -2.6211 -2.0035 -0.8954 -0.8076 -0.6462 -0.5464 0.0423 0.3951 3.1035 3.1451 5.6501 6.0512 7.2022 7.2776 12.0809 12.1476 13.7237 13.8000 15.8310 16.2995 18.1388 18.2010 k = 0.6014-0.0039 0.3696 ( 1258 PWs) bands (ev): -5.1604 -5.0577 -2.8979 -2.7977 -2.6225 -1.9992 -0.8934 -0.7990 -0.6488 -0.5431 0.0515 0.4037 3.1086 3.1504 5.6131 6.0175 7.1711 7.2468 12.1297 12.1907 13.6679 13.7312 15.8717 16.3386 18.1510 18.2239 k = 0.6047-0.0137 0.3751 ( 1260 PWs) bands (ev): -5.1581 -5.0551 -2.8960 -2.7922 -2.6225 -1.9954 -0.8916 -0.7909 -0.6512 -0.5399 0.0603 0.4111 3.1120 3.1538 5.5831 5.9905 7.1410 7.2168 12.1736 12.2292 13.6126 13.6630 15.9165 16.3807 18.1614 18.2458 k = 0.6081-0.0234 0.3807 ( 1258 PWs) bands (ev): -5.1559 -5.0530 -2.8944 -2.7878 -2.6211 -1.9923 -0.8901 -0.7835 -0.6534 -0.5366 0.0683 0.4172 3.1140 3.1556 5.5603 5.9702 7.1121 7.1878 12.2124 12.2631 13.5583 13.5961 15.9644 16.4251 18.1701 18.2668 k = 0.6115-0.0332 0.3862 ( 1256 PWs) bands (ev): -5.1539 -5.0512 -2.8929 -2.7847 -2.6183 -1.9899 -0.8887 -0.7766 -0.6554 -0.5335 0.0755 0.4217 3.1150 3.1561 5.5445 5.9566 7.0844 7.1600 12.2459 12.2922 13.5055 13.5311 16.0147 16.4709 18.1770 18.2866 k = 0.6149-0.0429 0.3917 ( 1254 PWs) bands (ev): -5.1521 -5.0499 -2.8916 -2.7827 -2.6143 -1.9881 -0.8876 -0.7704 -0.6573 -0.5304 0.0816 0.4244 3.1152 3.1556 5.5358 5.9495 7.0580 7.1334 12.2739 12.3164 13.4544 13.4685 16.0665 16.5175 18.1821 18.3051 k = 0.6182-0.0527 0.3972 ( 1254 PWs) bands (ev): -5.1504 -5.0489 -2.8906 -2.7818 -2.6093 -1.9871 -0.8865 -0.7650 -0.6590 -0.5276 0.0863 0.4252 3.1153 3.1546 5.5338 5.9488 7.0332 7.1082 12.2961 12.3356 13.4057 13.4090 16.1192 16.5640 18.1855 18.3223 k = 0.6216-0.0624 0.4027 ( 1254 PWs) bands (ev): -5.1488 -5.0482 -2.8897 -2.7819 -2.6033 -1.9869 -0.8857 -0.7603 -0.6606 -0.5250 0.0894 0.4238 3.1158 3.1535 5.5383 5.9543 7.0100 7.0845 12.3122 12.3495 13.3532 13.3596 16.1720 16.6097 18.1875 18.3379 k = 0.6250-0.0722 0.4082 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1171 3.1531 5.5491 5.9655 6.9885 7.0624 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.6250-0.0722 0.4082 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1171 3.1531 5.5491 5.9655 6.9885 7.0624 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.6193-0.0689 0.4175 ( 1255 PWs) bands (ev): -5.1475 -5.0479 -2.8889 -2.7828 -2.5970 -1.9872 -0.8848 -0.7563 -0.6621 -0.5229 0.0910 0.4204 3.1173 3.1531 5.5495 5.9663 6.9828 7.0620 12.3244 12.3612 13.3033 13.3185 16.2216 16.6534 18.1620 18.3591 k = 0.6136-0.0656 0.4268 ( 1255 PWs) bands (ev): -5.1475 -5.0476 -2.8884 -2.7829 -2.5979 -1.9866 -0.8847 -0.7559 -0.6622 -0.5234 0.0922 0.4214 3.1176 3.1533 5.5509 5.9685 6.9669 7.0598 12.3322 12.3704 13.3084 13.3238 16.2133 16.6515 18.0999 18.3647 k = 0.6080-0.0623 0.4361 ( 1255 PWs) bands (ev): -5.1475 -5.0471 -2.8875 -2.7831 -2.5992 -1.9855 -0.8844 -0.7551 -0.6622 -0.5243 0.0941 0.4230 3.1182 3.1537 5.5532 5.9723 6.9427 7.0542 12.3450 12.3852 13.3171 13.3328 16.1994 16.6484 18.0212 18.3517 k = 0.6023-0.0590 0.4454 ( 1257 PWs) bands (ev): -5.1476 -5.0464 -2.8864 -2.7834 -2.6011 -1.9840 -0.8841 -0.7541 -0.6623 -0.5256 0.0967 0.4253 3.1190 3.1541 5.5564 5.9775 6.9119 7.0442 12.3628 12.4048 13.3294 13.3454 16.1797 16.6440 17.9354 18.3165 k = 0.5966-0.0558 0.4546 ( 1265 PWs) bands (ev): -5.1476 -5.0455 -2.8849 -2.7838 -2.6035 -1.9822 -0.8836 -0.7529 -0.6625 -0.5272 0.0999 0.4282 3.1200 3.1546 5.5605 5.9841 6.8757 7.0293 12.3851 12.4282 13.3456 13.3618 16.1538 16.6384 17.8473 18.2621 k = 0.5909-0.0525 0.4639 ( 1265 PWs) bands (ev): -5.1477 -5.0445 -2.8832 -2.7843 -2.6063 -1.9800 -0.8831 -0.7513 -0.6626 -0.5290 0.1038 0.4317 3.1212 3.1551 5.5653 5.9922 6.8351 7.0096 12.4113 12.4546 13.3659 13.3823 16.1217 16.6315 17.7600 18.1937 k = 0.5852-0.0492 0.4732 ( 1265 PWs) bands (ev): -5.1477 -5.0433 -2.8811 -2.7848 -2.6095 -1.9775 -0.8825 -0.7495 -0.6626 -0.5312 0.1083 0.4358 3.1225 3.1557 5.5708 6.0016 6.7911 6.9852 12.4407 12.4830 13.3905 13.4068 16.0832 16.6234 17.6758 18.1161 k = 0.5795-0.0459 0.4825 ( 1261 PWs) bands (ev): -5.1478 -5.0421 -2.8788 -2.7853 -2.6130 -1.9748 -0.8819 -0.7474 -0.6627 -0.5336 0.1132 0.4403 3.1239 3.1562 5.5769 6.0123 6.7445 6.9568 12.4724 12.5124 13.4196 13.4355 16.0380 16.6140 17.5961 18.0334 k = 0.5739-0.0426 0.4918 ( 1261 PWs) bands (ev): -5.1478 -5.0407 -2.8762 -2.7859 -2.6168 -1.9720 -0.8812 -0.7452 -0.6627 -0.5362 0.1186 0.4453 3.1254 3.1566 5.5836 6.0243 6.6962 6.9247 12.5053 12.5420 13.4530 13.4687 15.9864 16.6035 17.5222 17.9486 k = 0.5682-0.0394 0.5010 ( 1259 PWs) bands (ev): -5.1478 -5.0393 -2.8734 -2.7865 -2.6208 -1.9690 -0.8805 -0.7428 -0.6627 -0.5390 0.1243 0.4507 3.1269 3.1569 5.5906 6.0373 6.6469 6.8898 12.5386 12.5709 13.4900 13.5069 15.9285 16.5919 17.4546 17.8639 k = 0.5625-0.0361 0.5103 ( 1255 PWs) bands (ev): -5.1478 -5.0378 -2.8705 -2.7871 -2.6249 -1.9659 -0.8798 -0.7403 -0.6625 -0.5419 0.1303 0.4564 3.1284 3.1570 5.5978 6.0514 6.5975 6.8525 12.5712 12.5986 13.5295 13.5507 15.8650 16.5793 17.3940 17.7811 k = 0.5568-0.0328 0.5196 ( 1255 PWs) bands (ev): -5.1478 -5.0364 -2.8675 -2.7877 -2.6291 -1.9629 -0.8791 -0.7377 -0.6622 -0.5449 0.1363 0.4622 3.1298 3.1569 5.6051 6.0663 6.5490 6.8138 12.6023 12.6244 13.5705 13.6002 15.7966 16.5659 17.3402 17.7018 k = 0.5511-0.0295 0.5289 ( 1255 PWs) bands (ev): -5.1477 -5.0350 -2.8644 -2.7883 -2.6333 -1.9599 -0.8784 -0.7352 -0.6618 -0.5479 0.1424 0.4682 3.1312 3.1566 5.6122 6.0819 6.5022 6.7743 12.6312 12.6482 13.6121 13.6548 15.7243 16.5520 17.2933 17.6269 k = 0.5455-0.0262 0.5381 ( 1256 PWs) bands (ev): -5.1477 -5.0336 -2.8614 -2.7888 -2.6374 -1.9570 -0.8778 -0.7328 -0.6612 -0.5510 0.1484 0.4742 3.1324 3.1559 5.6188 6.0978 6.4579 6.7349 12.6575 12.6697 13.6536 13.7133 15.6497 16.5378 17.2530 17.5576 k = 0.5398-0.0230 0.5474 ( 1251 PWs) bands (ev): -5.1476 -5.0323 -2.8584 -2.7892 -2.6413 -1.9542 -0.8772 -0.7305 -0.6604 -0.5540 0.1542 0.4801 3.1336 3.1549 5.6249 6.1139 6.4170 6.6966 12.6808 12.6889 13.6939 13.7743 15.5743 16.5238 17.2189 17.4946 k = 0.5341-0.0197 0.5567 ( 1246 PWs) bands (ev): -5.1475 -5.0311 -2.8556 -2.7895 -2.6450 -1.9517 -0.8767 -0.7284 -0.6594 -0.5568 0.1597 0.4858 3.1346 3.1536 5.6301 6.1295 6.3804 6.6601 12.7005 12.7061 13.7318 13.8363 15.5000 16.5104 17.1906 17.4385 k = 0.5284-0.0164 0.5660 ( 1246 PWs) bands (ev): -5.1474 -5.0301 -2.8532 -2.7897 -2.6483 -1.9495 -0.8762 -0.7266 -0.6584 -0.5594 0.1648 0.4910 3.1355 3.1520 5.6343 6.1441 6.3489 6.6265 12.7162 12.7217 13.7662 13.8968 15.4291 16.4982 17.1676 17.3899 k = 0.5227-0.0131 0.5753 ( 1246 PWs) bands (ev): -5.1474 -5.0292 -2.8510 -2.7897 -2.6513 -1.9475 -0.8758 -0.7252 -0.6572 -0.5617 0.1692 0.4956 3.1363 3.1502 5.6373 6.1570 6.3231 6.5969 12.7283 12.7352 13.7959 13.9534 15.3642 16.4877 17.1495 17.3493 k = 0.5170-0.0098 0.5845 ( 1246 PWs) bands (ev): -5.1473 -5.0284 -2.8493 -2.7897 -2.6537 -1.9460 -0.8755 -0.7241 -0.6562 -0.5636 0.1729 0.4996 3.1371 3.1483 5.6392 6.1672 6.3036 6.5723 12.7375 12.7460 13.8200 14.0028 15.3086 16.4792 17.1361 17.3171 k = 0.5114-0.0066 0.5938 ( 1244 PWs) bands (ev): -5.1472 -5.0279 -2.8481 -2.7895 -2.6555 -1.9448 -0.8753 -0.7233 -0.6552 -0.5650 0.1757 0.5026 3.1378 3.1464 5.6402 6.1742 6.2906 6.5539 12.7441 12.7539 13.8377 14.0415 15.2655 16.4732 17.1269 17.2936 k = 0.5057-0.0033 0.6031 ( 1240 PWs) bands (ev): -5.1472 -5.0275 -2.8473 -2.7894 -2.6566 -1.9440 -0.8751 -0.7229 -0.6546 -0.5659 0.1775 0.5046 3.1384 3.1448 5.6404 6.1779 6.2835 6.5427 12.7481 12.7588 13.8485 14.0664 15.2381 16.4697 17.1216 17.2792 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -5.1472 -5.0274 -2.8471 -2.7893 -2.6569 -1.9438 -0.8751 -0.7227 -0.6543 -0.5662 0.1781 0.5053 3.1387 3.1441 5.6404 6.1790 6.2814 6.5389 12.7494 12.7605 13.8521 14.0749 15.2288 16.4685 17.1200 17.2744 k = 0.5000 0.0000 0.6124 ( 1232 PWs) bands (ev): -5.1472 -5.0274 -2.8471 -2.7893 -2.6569 -1.9438 -0.8751 -0.7227 -0.6543 -0.5662 0.1781 0.5053 3.1387 3.1441 5.6404 6.1790 6.2814 6.5389 12.7494 12.7605 13.8521 14.0749 15.2288 16.4685 17.1200 17.2744 k = 0.5000 0.0067 0.6029 ( 1240 PWs) bands (ev): -5.1473 -5.0276 -2.8474 -2.7894 -2.6570 -1.9441 -0.8752 -0.7234 -0.6540 -0.5662 0.1773 0.5047 3.1381 3.1454 5.6391 6.1760 6.2849 6.5460 12.7471 12.7575 13.8530 14.0762 15.2277 16.4614 17.1229 17.2839 k = 0.5000 0.0134 0.5934 ( 1240 PWs) bands (ev): -5.1476 -5.0280 -2.8481 -2.7895 -2.6569 -1.9449 -0.8755 -0.7253 -0.6532 -0.5664 0.1749 0.5028 3.1371 3.1483 5.6355 6.1674 6.2962 6.5662 12.7401 12.7488 13.8559 14.0802 15.2246 16.4412 17.1320 17.3111 k = 0.5000 0.0201 0.5839 ( 1240 PWs) bands (ev): -5.1480 -5.0287 -2.8494 -2.7897 -2.6568 -1.9463 -0.8760 -0.7283 -0.6518 -0.5666 0.1708 0.4998 3.1365 3.1519 5.6303 6.1543 6.3160 6.5969 12.7284 12.7343 13.8608 14.0867 15.2198 16.4106 17.1474 17.3528 k = 0.5000 0.0269 0.5744 ( 1240 PWs) bands (ev): -5.1487 -5.0297 -2.8511 -2.7902 -2.6567 -1.9482 -0.8767 -0.7324 -0.6501 -0.5669 0.1653 0.4956 3.1363 3.1558 5.6246 6.1390 6.3439 6.6352 12.7121 12.7141 13.8675 14.0957 15.2137 16.3727 17.1688 17.4053 k = 0.5000 0.0336 0.5649 ( 1240 PWs) bands (ev): -5.1495 -5.0310 -2.8532 -2.7909 -2.6563 -1.9506 -0.8776 -0.7374 -0.6480 -0.5673 0.1584 0.4903 3.1364 3.1598 5.6195 6.1238 6.3786 6.6792 12.6880 12.6913 13.8762 14.1071 15.2070 16.3305 17.1955 17.4654 k = 0.5000 0.0403 0.5554 ( 1244 PWs) bands (ev): -5.1505 -5.0326 -2.8557 -2.7920 -2.6557 -1.9536 -0.8787 -0.7432 -0.6458 -0.5679 0.1501 0.4839 3.1366 3.1636 5.6161 6.1104 6.4191 6.7270 12.6566 12.6656 13.8866 14.1207 15.2002 16.2866 17.2267 17.5303 k = 0.5000 0.0470 0.5459 ( 1244 PWs) bands (ev): -5.1517 -5.0344 -2.8585 -2.7936 -2.6547 -1.9570 -0.8799 -0.7497 -0.6433 -0.5685 0.1408 0.4766 3.1367 3.1669 5.6153 6.1002 6.4641 6.7777 12.6197 12.6354 13.8989 14.1364 15.1940 16.2427 17.2617 17.5977 k = 0.5000 0.0537 0.5364 ( 1248 PWs) bands (ev): -5.1531 -5.0365 -2.8615 -2.7958 -2.6534 -1.9609 -0.8814 -0.7567 -0.6408 -0.5694 0.1305 0.4684 3.1365 3.1694 5.6181 6.0942 6.5128 6.8304 12.5775 12.6006 13.9130 14.1539 15.1894 16.2003 17.2992 17.6660 k = 0.5000 0.0604 0.5269 ( 1250 PWs) bands (ev): -5.1547 -5.0390 -2.8648 -2.7986 -2.6515 -1.9653 -0.8830 -0.7643 -0.6382 -0.5704 0.1194 0.4594 3.1356 3.1707 5.6252 6.0930 6.5643 6.8844 12.5303 12.5613 13.9288 14.1730 15.1868 16.1605 17.3385 17.7335 k = 0.5000 0.0671 0.5174 ( 1250 PWs) bands (ev): -5.1564 -5.0417 -2.8683 -2.8020 -2.6491 -1.9701 -0.8848 -0.7724 -0.6356 -0.5715 0.1076 0.4496 3.1337 3.1707 5.6372 6.0972 6.6181 6.9393 12.4781 12.5175 13.9461 14.1934 15.1872 16.1241 17.3786 17.7990 k = 0.5000 0.0738 0.5079 ( 1250 PWs) bands (ev): -5.1582 -5.0447 -2.8720 -2.8062 -2.6461 -1.9753 -0.8868 -0.7809 -0.6329 -0.5728 0.0954 0.4392 3.1308 3.1691 5.6544 6.1071 6.6736 6.9945 12.4212 12.4693 13.9650 14.2147 15.1911 16.0918 17.4187 17.8611 k = 0.5000 0.0806 0.4984 ( 1250 PWs) bands (ev): -5.1603 -5.0480 -2.8758 -2.8110 -2.6424 -1.9809 -0.8890 -0.7897 -0.6301 -0.5741 0.0830 0.4283 3.1265 3.1658 5.6772 6.1229 6.7303 7.0498 12.3599 12.4169 13.9852 14.2365 15.1992 16.0641 17.4579 17.9188 k = 0.5000 0.0873 0.4889 ( 1244 PWs) bands (ev): -5.1624 -5.0515 -2.8798 -2.8164 -2.6381 -1.9868 -0.8914 -0.7988 -0.6274 -0.5755 0.0704 0.4168 3.1208 3.1606 5.7059 6.1449 6.7878 7.1049 12.2945 12.3604 14.0066 14.2585 15.2121 16.0413 17.4957 17.9711 k = 0.5000 0.0940 0.4795 ( 1252 PWs) bands (ev): -5.1647 -5.0554 -2.8838 -2.8225 -2.6332 -1.9932 -0.8940 -0.8083 -0.6246 -0.5769 0.0578 0.4049 3.1134 3.1535 5.7404 6.1730 6.8457 7.1593 12.2251 12.2998 14.0289 14.2802 15.2302 16.0238 17.5312 18.0172 k = 0.5000 0.1007 0.4700 ( 1252 PWs) bands (ev): -5.1671 -5.0595 -2.8880 -2.8290 -2.6277 -1.9998 -0.8968 -0.8180 -0.6218 -0.5783 0.0455 0.3925 3.1044 3.1444 5.7808 6.2073 6.9037 7.2130 12.1521 12.2354 14.0522 14.3013 15.2542 16.0120 17.5641 18.0563 k = 0.5000 0.1074 0.4605 ( 1252 PWs) bands (ev): -5.1696 -5.0639 -2.8922 -2.8360 -2.6215 -2.0067 -0.8999 -0.8279 -0.6189 -0.5795 0.0334 0.3799 3.0938 3.1334 5.8271 6.2475 6.9616 7.2656 12.0758 12.1674 14.0760 14.3214 15.2843 16.0060 17.5941 18.0880 k = 0.5000 0.1141 0.4510 ( 1254 PWs) bands (ev): -5.1722 -5.0685 -2.8964 -2.8434 -2.6148 -2.0140 -0.9032 -0.8379 -0.6161 -0.5805 0.0217 0.3669 3.0817 3.1207 5.8791 6.2935 7.0190 7.3170 11.9963 12.0960 14.1001 14.3400 15.3208 16.0060 17.6208 18.1122 k = 0.5000 0.1208 0.4415 ( 1258 PWs) bands (ev): -5.1749 -5.0734 -2.9007 -2.8511 -2.6075 -2.0215 -0.9068 -0.8481 -0.6132 -0.5813 0.0106 0.3536 3.0681 3.1062 5.9366 6.3450 7.0758 7.3670 11.9141 12.0214 14.1243 14.3571 15.3638 16.0123 17.6441 18.1288 k = 0.5000 0.1276 0.4320 ( 1256 PWs) bands (ev): -5.1776 -5.0784 -2.9051 -2.8589 -2.5996 -2.0293 -0.9106 -0.8584 -0.6102 -0.5817 0.0000 0.3402 3.0532 3.0903 5.9993 6.4018 7.1317 7.4154 11.8294 11.9438 14.1484 14.3725 15.4135 16.0249 17.6640 18.1382 k = 0.5000 0.1343 0.4225 ( 1260 PWs) bands (ev): -5.1804 -5.0837 -2.9094 -2.8669 -2.5912 -2.0374 -0.9148 -0.8687 -0.6073 -0.5819 -0.0099 0.3264 3.0372 3.0730 6.0669 6.4634 7.1865 7.4620 11.7424 11.8635 14.1720 14.3859 15.4696 16.0440 17.6806 18.1408 k = 0.5000 0.1410 0.4130 ( 1264 PWs) bands (ev): -5.1832 -5.0892 -2.9137 -2.8750 -2.5824 -2.0457 -0.9191 -0.8790 -0.6043 -0.5817 -0.0191 0.3125 3.0202 3.0546 6.1390 6.5295 7.2400 7.5069 11.6535 11.7807 14.1949 14.3975 15.5320 16.0695 17.6941 18.1374 k = 0.5000 0.1477 0.4035 ( 1264 PWs) bands (ev): -5.1860 -5.0949 -2.9180 -2.8830 -2.5730 -2.0543 -0.9237 -0.8893 -0.6012 -0.5810 -0.0276 0.2984 3.0024 3.0353 6.2154 6.5997 7.2921 7.5498 11.5629 11.6956 14.2168 14.4073 15.6005 16.1015 17.7049 18.1288 k = 0.5000 0.1544 0.3940 ( 1256 PWs) bands (ev): -5.1887 -5.1007 -2.9223 -2.8909 -2.5631 -2.0632 -0.9285 -0.8993 -0.5980 -0.5801 -0.0353 0.2842 2.9841 3.0153 6.2957 6.6736 7.3427 7.5906 11.4708 11.6086 14.2376 14.4154 15.6746 16.1399 17.7133 18.1159 k = 0.5000 0.1611 0.3845 ( 1256 PWs) bands (ev): -5.1915 -5.1066 -2.9265 -2.8987 -2.5528 -2.0724 -0.9336 -0.9093 -0.5948 -0.5788 -0.0421 0.2698 2.9655 2.9949 6.3794 6.7507 7.3915 7.6293 11.3776 11.5199 14.2571 14.4218 15.7539 16.1844 17.7198 18.0997 k = 0.5000 0.1678 0.3750 ( 1256 PWs) bands (ev): -5.1941 -5.1126 -2.9307 -2.9063 -2.5421 -2.0818 -0.9388 -0.9189 -0.5915 -0.5772 -0.0482 0.2553 2.9467 2.9743 6.4661 6.8305 7.4386 7.6658 11.2834 11.4297 14.2751 14.4267 15.8378 16.2348 17.7251 18.0811 k = 0.5000 0.1745 0.3655 ( 1254 PWs) bands (ev): -5.1966 -5.1187 -2.9348 -2.9136 -2.5309 -2.0915 -0.9441 -0.9283 -0.5881 -0.5753 -0.0533 0.2407 2.9279 2.9536 6.5555 6.9126 7.4837 7.7001 11.1887 11.3383 14.2916 14.4303 15.9258 16.2906 17.7296 18.0611 k = 0.5000 0.1813 0.3560 ( 1254 PWs) bands (ev): -5.1991 -5.1248 -2.9388 -2.9207 -2.5194 -2.1016 -0.9496 -0.9372 -0.5847 -0.5732 -0.0576 0.2260 2.9093 2.9331 6.6470 6.9964 7.5269 7.7321 11.0937 11.2460 14.3064 14.4326 16.0172 16.3514 17.7342 18.0406 k = 0.5000 0.1880 0.3465 ( 1252 PWs) bands (ev): -5.2013 -5.1309 -2.9426 -2.9274 -2.5075 -2.1119 -0.9551 -0.9457 -0.5811 -0.5710 -0.0609 0.2112 2.8911 2.9130 6.7402 7.0815 7.5680 7.7618 10.9989 11.1532 14.3197 14.4339 16.1113 16.4163 17.7396 18.0206 k = 0.5000 0.1947 0.3370 ( 1252 PWs) bands (ev): -5.2034 -5.1370 -2.9464 -2.9337 -2.4952 -2.1226 -0.9608 -0.9537 -0.5775 -0.5687 -0.0633 0.1963 2.8734 2.8934 6.8347 7.1671 7.6069 7.7892 10.9045 11.0601 14.3314 14.4342 16.2072 16.4846 17.7465 18.0020 k = 0.5000 0.2014 0.3275 ( 1252 PWs) bands (ev): -5.2053 -5.1430 -2.9500 -2.9396 -2.4826 -2.1335 -0.9666 -0.9609 -0.5738 -0.5663 -0.0648 0.1815 2.8563 2.8745 6.9299 7.2528 7.6437 7.8143 10.8111 10.9671 14.3417 14.4337 16.3040 16.5550 17.7560 17.9858 k = 0.5000 0.2081 0.3181 ( 1252 PWs) bands (ev): -5.2070 -5.1490 -2.9535 -2.9451 -2.4697 -2.1448 -0.9725 -0.9674 -0.5702 -0.5639 -0.0653 0.1666 2.8401 2.8564 7.0252 7.3378 7.6783 7.8370 10.7192 10.8747 14.3506 14.4325 16.4005 16.6262 17.7690 17.9727 k = 0.5000 0.2148 0.3086 ( 1244 PWs) bands (ev): -5.2084 -5.1548 -2.9567 -2.9502 -2.4565 -2.1563 -0.9784 -0.9732 -0.5667 -0.5615 -0.0648 0.1518 2.8247 2.8393 7.1202 7.4214 7.7107 7.8575 10.6294 10.7834 14.3583 14.4308 16.4954 16.6968 17.7864 17.9639 k = 0.5000 0.2215 0.2991 ( 1250 PWs) bands (ev): -5.2096 -5.1605 -2.9598 -2.9549 -2.4430 -2.1682 -0.9841 -0.9785 -0.5633 -0.5592 -0.0634 0.1370 2.8104 2.8233 7.2139 7.5027 7.7407 7.8757 10.5424 10.6935 14.3648 14.4286 16.5873 16.7650 17.8091 17.9603 k = 0.5000 0.2283 0.2896 ( 1250 PWs) bands (ev): -5.2105 -5.1659 -2.9627 -2.9590 -2.4294 -2.1804 -0.9893 -0.9834 -0.5601 -0.5570 -0.0609 0.1223 2.7972 2.8085 7.3058 7.5806 7.7686 7.8917 10.4591 10.6059 14.3704 14.4260 16.6745 16.8290 17.8379 17.9627 k = 0.5000 0.2350 0.2801 ( 1248 PWs) bands (ev): -5.2110 -5.1712 -2.9654 -2.9628 -2.4155 -2.1928 -0.9939 -0.9879 -0.5572 -0.5548 -0.0574 0.1078 2.7852 2.7950 7.3949 7.6539 7.7943 7.9055 10.3806 10.5212 14.3752 14.4231 16.7555 16.8874 17.8730 17.9719 k = 0.5000 0.2417 0.2706 ( 1254 PWs) bands (ev): -5.2113 -5.1762 -2.9678 -2.9660 -2.4015 -2.2056 -0.9980 -0.9921 -0.5545 -0.5528 -0.0530 0.0935 2.7745 2.7829 7.4800 7.7211 7.8181 7.9174 10.3080 10.4403 14.3792 14.4201 16.8285 16.9386 17.9140 17.9883 k = 0.5000 0.2484 0.2611 ( 1254 PWs) bands (ev): -5.2112 -5.1810 -2.9699 -2.9688 -2.3873 -2.2186 -1.0014 -0.9958 -0.5521 -0.5510 -0.0476 0.0795 2.7651 2.7721 7.5602 7.7798 7.8409 7.9275 10.2426 10.3641 14.3828 14.4170 16.8924 16.9819 17.9596 18.0116 k = 0.5000 0.2551 0.2516 ( 1248 PWs) bands (ev): -5.2107 -5.1854 -2.9718 -2.9711 -2.3730 -2.2319 -1.0042 -0.9992 -0.5500 -0.5494 -0.0412 0.0657 2.7572 2.7629 7.6341 7.8248 7.8664 7.9360 10.1859 10.2939 14.3860 14.4139 16.9463 17.0169 18.0074 18.0405 k = 0.5000 0.2618 0.2421 ( 1248 PWs) bands (ev): -5.2099 -5.1896 -2.9734 -2.9730 -2.3587 -2.2454 -1.0064 -1.0021 -0.5484 -0.5480 -0.0339 0.0524 2.7507 2.7552 7.6999 7.8510 7.8978 7.9434 10.1395 10.2309 14.3888 14.4107 16.9901 17.0437 18.0541 18.0725 k = 0.5000 0.2685 0.2326 ( 1248 PWs) bands (ev): -5.2087 -5.1934 -2.9746 -2.9745 -2.3443 -2.2591 -1.0079 -1.0045 -0.5470 -0.5469 -0.0257 0.0394 2.7457 2.7490 7.7560 7.8641 7.9275 7.9501 10.1047 10.1767 14.3915 14.4077 17.0243 17.0627 18.0961 18.1044 k = 0.5000 0.2752 0.2231 ( 1254 PWs) bands (ev): -5.2071 -5.1969 -2.9755 -2.9755 -2.3299 -2.2731 -1.0088 -1.0065 -0.5461 -0.5461 -0.0166 0.0270 2.7423 2.7445 7.8010 7.8692 7.9489 7.9564 10.0828 10.1326 14.3940 14.4048 17.0494 17.0741 18.1292 18.1318 k = 0.5000 0.2820 0.2136 ( 1260 PWs) bands (ev): -5.2051 -5.2000 -2.9761 -2.9761 -2.3156 -2.2871 -1.0091 -1.0079 -0.5456 -0.5456 -0.0068 0.0151 2.7404 2.7415 7.8340 7.8667 7.9607 7.9617 10.0747 10.1001 14.3966 14.4019 17.0664 17.0785 18.1504 18.1507 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9763 -2.9763 -2.3013 -2.3013 -1.0088 -1.0088 -0.5454 -0.5454 0.0038 0.0038 2.7402 2.7402 7.8555 7.8555 7.9641 7.9641 10.0806 10.0806 14.3992 14.3992 17.0760 17.0760 18.1576 18.1576 k = 0.5000 0.2887 0.2041 ( 1260 PWs) bands (ev): -5.2027 -5.2027 -2.9763 -2.9763 -2.3013 -2.3013 -1.0088 -1.0088 -0.5454 -0.5454 0.0038 0.0038 2.7402 2.7402 7.8555 7.8555 7.9641 7.9641 10.0806 10.0806 14.3992 14.3992 17.0760 17.0760 18.1576 18.1576 k = 0.4966 0.2867 0.2152 ( 1260 PWs) bands (ev): -5.2051 -5.2000 -2.9761 -2.9761 -2.3157 -2.2870 -1.0091 -1.0079 -0.5456 -0.5456 -0.0069 0.0151 2.7404 2.7415 7.8338 7.8667 7.9608 7.9615 10.0747 10.1003 14.3966 14.4019 17.0664 17.0785 18.1505 18.1505 k = 0.4932 0.2848 0.2262 ( 1253 PWs) bands (ev): -5.2071 -5.1968 -2.9755 -2.9755 -2.3301 -2.2729 -1.0088 -1.0065 -0.5462 -0.5461 -0.0168 0.0271 2.7423 2.7445 7.8005 7.8690 7.9498 7.9552 10.0830 10.1331 14.3940 14.4048 17.0492 17.0740 18.1302 18.1303 k = 0.4899 0.2828 0.2372 ( 1251 PWs) bands (ev): -5.2087 -5.1933 -2.9746 -2.9744 -2.3446 -2.2589 -1.0079 -1.0045 -0.5471 -0.5469 -0.0259 0.0397 2.7458 2.7491 7.7552 7.8625 7.9315 7.9467 10.1052 10.1776 14.3914 14.4077 17.0237 17.0623 18.0993 18.0998 k = 0.4865 0.2809 0.2483 ( 1246 PWs) bands (ev): -5.2099 -5.1895 -2.9733 -2.9730 -2.3590 -2.2451 -1.0063 -1.0020 -0.5485 -0.5479 -0.0341 0.0527 2.7509 2.7554 7.6987 7.8443 7.9093 7.9366 10.1405 10.2324 14.3887 14.4108 16.9893 17.0430 18.0618 18.0629 k = 0.4831 0.2789 0.2593 ( 1250 PWs) bands (ev): -5.2107 -5.1853 -2.9718 -2.9711 -2.3735 -2.2315 -1.0041 -0.9991 -0.5503 -0.5492 -0.0414 0.0662 2.7574 2.7632 7.6324 7.8103 7.8888 7.9251 10.1876 10.2960 14.3858 14.4139 16.9450 17.0155 18.0215 18.0239 k = 0.4797 0.2770 0.2703 ( 1250 PWs) bands (ev): -5.2112 -5.1808 -2.9699 -2.9687 -2.3878 -2.2181 -1.0013 -0.9957 -0.5526 -0.5506 -0.0478 0.0800 2.7655 2.7725 7.5581 7.7612 7.8709 7.9121 10.2450 10.3667 14.3826 14.4171 16.8907 16.9796 17.9823 17.9865 k = 0.4764 0.2750 0.2814 ( 1248 PWs) bands (ev): -5.2113 -5.1760 -2.9678 -2.9658 -2.4021 -2.2050 -0.9978 -0.9919 -0.5553 -0.5522 -0.0532 0.0942 2.7750 2.7834 7.4772 7.7008 7.8534 7.8974 10.3112 10.4434 14.3789 14.4201 16.8264 16.9353 17.9471 17.9534 k = 0.4730 0.2731 0.2924 ( 1246 PWs) bands (ev): -5.2110 -5.1709 -2.9654 -2.9624 -2.4162 -2.1922 -0.9936 -0.9878 -0.5583 -0.5539 -0.0576 0.1086 2.7858 2.7957 7.3911 7.6320 7.8350 7.8811 10.3846 10.5246 14.3746 14.4229 16.7529 16.8830 17.9178 17.9264 k = 0.4696 0.2711 0.3034 ( 1247 PWs) bands (ev): -5.2104 -5.1656 -2.9627 -2.9586 -2.4301 -2.1797 -0.9887 -0.9834 -0.5618 -0.5556 -0.0611 0.1232 2.7979 2.8093 7.3008 7.5568 7.8151 7.8631 10.4638 10.6095 14.3693 14.4254 16.6717 16.8241 17.8954 17.9061 k = 0.4662 0.2692 0.3145 ( 1243 PWs) bands (ev): -5.2095 -5.1601 -2.9599 -2.9542 -2.4439 -2.1675 -0.9832 -0.9786 -0.5656 -0.5573 -0.0635 0.1380 2.8113 2.8243 7.2074 7.4768 7.7936 7.8435 10.5476 10.6969 14.3630 14.4272 16.5845 16.7599 17.8801 17.8925 k = 0.4628 0.2672 0.3255 ( 1251 PWs) bands (ev): -5.2083 -5.1544 -2.9569 -2.9494 -2.4574 -2.1556 -0.9771 -0.9737 -0.5697 -0.5590 -0.0650 0.1528 2.8258 2.8405 7.1117 7.3930 7.7704 7.8221 10.6349 10.7862 14.3553 14.4282 16.4933 16.6924 17.8715 17.8850 k = 0.4595 0.2653 0.3365 ( 1251 PWs) bands (ev): -5.2069 -5.1486 -2.9538 -2.9441 -2.4706 -2.1440 -0.9704 -0.9686 -0.5740 -0.5606 -0.0654 0.1677 2.8413 2.8577 7.0146 7.3067 7.7456 7.7993 10.7247 10.8765 14.3458 14.4280 16.4003 16.6235 17.8690 17.8830 k = 0.4561 0.2633 0.3476 ( 1253 PWs) bands (ev): -5.2051 -5.1427 -2.9505 -2.9383 -2.4835 -2.1328 -0.9633 -0.9631 -0.5786 -0.5620 -0.0649 0.1827 2.8577 2.8759 6.9165 7.2185 7.7193 7.7749 10.8162 10.9674 14.3344 14.4261 16.3072 16.5550 17.8717 17.8856 k = 0.4527 0.2614 0.3586 ( 1253 PWs) bands (ev): -5.2032 -5.1366 -2.9471 -2.9319 -2.4961 -2.1219 -0.9580 -0.9552 -0.5833 -0.5633 -0.0635 0.1976 2.8748 2.8950 6.8182 7.1294 7.6916 7.7491 10.9086 11.0581 14.3205 14.4221 16.2161 16.4887 17.8789 17.8922 k = 0.4493 0.2594 0.3696 ( 1251 PWs) bands (ev): -5.2010 -5.1306 -2.9436 -2.9251 -2.5084 -2.1113 -0.9526 -0.9468 -0.5882 -0.5644 -0.0611 0.2125 2.8926 2.9147 6.7203 7.0399 7.6627 7.7220 11.0014 11.1482 14.3038 14.4153 16.1285 16.4262 17.8899 17.9020 k = 0.4459 0.2575 0.3807 ( 1253 PWs) bands (ev): -5.1987 -5.1245 -2.9401 -2.9178 -2.5202 -2.1011 -0.9472 -0.9379 -0.5931 -0.5652 -0.0579 0.2274 2.9109 2.9349 6.6231 6.9507 7.6326 7.6937 11.0939 11.2373 14.2840 14.4050 16.0463 16.3686 17.9040 17.9145 k = 0.4426 0.2555 0.3917 ( 1255 PWs) bands (ev): -5.1962 -5.1185 -2.9366 -2.9101 -2.5316 -2.0913 -0.9419 -0.9286 -0.5980 -0.5657 -0.0538 0.2421 2.9295 2.9554 6.5272 6.8623 7.6015 7.6644 11.1856 11.3249 14.2607 14.3904 15.9708 16.3173 17.9208 17.9292 k = 0.4392 0.2536 0.4027 ( 1251 PWs) bands (ev): -5.1936 -5.1125 -2.9330 -2.9020 -2.5426 -2.0818 -0.9367 -0.9189 -0.6029 -0.5659 -0.0489 0.2567 2.9482 2.9760 6.4331 6.7753 7.5696 7.6341 11.2760 11.4106 14.2338 14.3709 15.9037 16.2730 17.9397 17.9454 k = 0.4358 0.2516 0.4138 ( 1251 PWs) bands (ev): -5.1908 -5.1067 -2.9295 -2.8935 -2.5531 -2.0727 -0.9316 -0.9089 -0.6077 -0.5658 -0.0432 0.2711 2.9669 2.9965 6.3412 6.6903 7.5369 7.6030 11.3647 11.4941 14.2030 14.3457 15.8460 16.2364 17.9604 17.9630 k = 0.4324 0.2497 0.4248 ( 1251 PWs) bands (ev): -5.1880 -5.1010 -2.9260 -2.8846 -2.5631 -2.0639 -0.9267 -0.8987 -0.6124 -0.5654 -0.0368 0.2853 2.9853 3.0167 6.2521 6.6077 7.5037 7.5712 11.4512 11.5751 14.1682 14.3143 15.7987 16.2080 17.9814 17.9824 k = 0.4291 0.2477 0.4358 ( 1251 PWs) bands (ev): -5.1852 -5.0954 -2.9226 -2.8755 -2.5726 -2.0555 -0.9221 -0.8883 -0.6170 -0.5646 -0.0297 0.2992 3.0032 3.0363 6.1662 6.5280 7.4700 7.5389 11.5353 11.6531 14.1296 14.2765 15.7625 16.1880 18.0004 18.0056 k = 0.4257 0.2458 0.4469 ( 1256 PWs) bands (ev): -5.1823 -5.0901 -2.9193 -2.8662 -2.5814 -2.0475 -0.9177 -0.8778 -0.6214 -0.5634 -0.0220 0.3129 3.0204 3.0551 6.0840 6.4517 7.4360 7.5061 11.6164 11.7281 14.0874 14.2322 15.7376 16.1765 18.0196 18.0295 k = 0.4223 0.2438 0.4579 ( 1256 PWs) bands (ev): -5.1794 -5.0850 -2.9161 -2.8568 -2.5896 -2.0399 -0.9136 -0.8672 -0.6257 -0.5618 -0.0138 0.3262 3.0366 3.0728 6.0059 6.3793 7.4018 7.4731 11.6944 11.7996 14.0418 14.1820 15.7237 16.1732 18.0388 18.0540 k = 0.4189 0.2419 0.4689 ( 1260 PWs) bands (ev): -5.1765 -5.0802 -2.9130 -2.8473 -2.5971 -2.0327 -0.9098 -0.8567 -0.6297 -0.5599 -0.0050 0.3392 3.0517 3.0891 5.9325 6.3113 7.3677 7.4400 11.7689 11.8676 13.9933 14.1264 15.7203 16.1778 18.0577 18.0788 k = 0.4155 0.2399 0.4800 ( 1260 PWs) bands (ev): -5.1736 -5.0756 -2.9101 -2.8379 -2.6039 -2.0260 -0.9063 -0.8463 -0.6334 -0.5577 0.0041 0.3517 3.0654 3.1040 5.8641 6.2481 7.3337 7.4069 11.8397 11.9318 13.9423 14.0664 15.7268 16.1899 18.0760 18.1038 k = 0.4122 0.2380 0.4910 ( 1256 PWs) bands (ev): -5.1708 -5.0713 -2.9073 -2.8288 -2.6097 -2.0196 -0.9031 -0.8362 -0.6370 -0.5552 0.0135 0.3636 3.0776 3.1172 5.8014 6.1901 7.3001 7.3740 11.9065 11.9920 13.8893 14.0028 15.7421 16.2088 18.0934 18.1286 k = 0.4088 0.2360 0.5020 ( 1256 PWs) bands (ev): -5.1681 -5.0674 -2.9046 -2.8200 -2.6146 -2.0138 -0.9003 -0.8263 -0.6403 -0.5525 0.0231 0.3749 3.0880 3.1285 5.7445 6.1377 7.2668 7.3414 11.9691 12.0481 13.8349 13.9366 15.7652 16.2338 18.1099 18.1533 k = 0.4054 0.2341 0.5131 ( 1256 PWs) bands (ev): -5.1654 -5.0638 -2.9022 -2.8118 -2.6185 -2.0084 -0.8977 -0.8167 -0.6433 -0.5495 0.0328 0.3854 3.0967 3.1378 5.6940 6.0913 7.2342 7.3092 12.0273 12.1000 13.7795 13.8687 15.7951 16.2644 18.1251 18.1774 k = 0.4020 0.2321 0.5241 ( 1258 PWs) bands (ev): -5.1629 -5.0606 -2.8999 -2.8043 -2.6211 -2.0035 -0.8954 -0.8076 -0.6462 -0.5464 0.0423 0.3951 3.1035 3.1451 5.6501 6.0512 7.2022 7.2776 12.0809 12.1475 13.7237 13.8000 15.8310 16.2995 18.1388 18.2010 k = 0.3986 0.2302 0.5351 ( 1258 PWs) bands (ev): -5.1604 -5.0577 -2.8979 -2.7977 -2.6225 -1.9992 -0.8934 -0.7990 -0.6488 -0.5431 0.0515 0.4037 3.1086 3.1504 5.6131 6.0175 7.1711 7.2468 12.1297 12.1906 13.6679 13.7312 15.8717 16.3386 18.1510 18.2239 k = 0.3953 0.2282 0.5462 ( 1260 PWs) bands (ev): -5.1581 -5.0551 -2.8960 -2.7922 -2.6225 -1.9954 -0.8916 -0.7909 -0.6512 -0.5399 0.0603 0.4111 3.1120 3.1538 5.5831 5.9905 7.1410 7.2168 12.1736 12.2292 13.6126 13.6630 15.9165 16.3807 18.1614 18.2458 k = 0.3919 0.2263 0.5572 ( 1258 PWs) bands (ev): -5.1559 -5.0530 -2.8944 -2.7878 -2.6211 -1.9923 -0.8901 -0.7835 -0.6534 -0.5366 0.0683 0.4172 3.1140 3.1556 5.5603 5.9702 7.1121 7.1878 12.2124 12.2631 13.5583 13.5961 15.9644 16.4251 18.1701 18.2668 k = 0.3885 0.2243 0.5682 ( 1256 PWs) bands (ev): -5.1539 -5.0512 -2.8929 -2.7847 -2.6183 -1.9899 -0.8887 -0.7766 -0.6554 -0.5335 0.0755 0.4217 3.1150 3.1561 5.5445 5.9566 7.0844 7.1600 12.2459 12.2922 13.5055 13.5311 16.0147 16.4709 18.1770 18.2866 k = 0.3851 0.2224 0.5793 ( 1254 PWs) bands (ev): -5.1521 -5.0499 -2.8916 -2.7827 -2.6143 -1.9881 -0.8876 -0.7704 -0.6573 -0.5304 0.0816 0.4244 3.1152 3.1556 5.5358 5.9495 7.0580 7.1334 12.2739 12.3164 13.4544 13.4685 16.0665 16.5175 18.1821 18.3051 k = 0.3818 0.2204 0.5903 ( 1254 PWs) bands (ev): -5.1504 -5.0489 -2.8906 -2.7818 -2.6093 -1.9871 -0.8865 -0.7650 -0.6590 -0.5276 0.0863 0.4252 3.1153 3.1546 5.5338 5.9488 7.0332 7.1082 12.2961 12.3356 13.4057 13.4090 16.1192 16.5640 18.1855 18.3223 k = 0.3784 0.2185 0.6013 ( 1254 PWs) bands (ev): -5.1488 -5.0482 -2.8897 -2.7819 -2.6033 -1.9869 -0.8857 -0.7603 -0.6606 -0.5250 0.0894 0.4238 3.1158 3.1535 5.5383 5.9543 7.0100 7.0845 12.3121 12.3495 13.3532 13.3596 16.1720 16.6097 18.1875 18.3379 k = 0.3750 0.2165 0.6124 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1172 3.1531 5.5490 5.9655 6.9885 7.0623 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.6250-0.0722 0.4082 ( 1260 PWs) bands (ev): -5.1475 -5.0480 -2.8891 -2.7828 -2.5968 -1.9875 -0.8849 -0.7565 -0.6621 -0.5227 0.0906 0.4200 3.1171 3.1531 5.5491 5.9655 6.9885 7.0624 12.3218 12.3580 13.3016 13.3167 16.2243 16.6540 18.1883 18.3520 k = 0.6193-0.0820 0.4082 ( 1256 PWs) bands (ev): -5.1454 -5.0481 -2.8881 -2.7852 -2.5848 -1.9896 -0.8837 -0.7513 -0.6639 -0.5192 0.0903 0.4104 3.1211 3.1536 5.5745 5.9911 6.9545 7.0272 12.3307 12.3661 13.2193 13.2473 16.3119 16.7267 18.1876 18.3739 k = 0.6136-0.0919 0.4082 ( 1256 PWs) bands (ev): -5.1434 -5.0485 -2.8871 -2.7882 -2.5720 -1.9927 -0.8824 -0.7478 -0.6641 -0.5156 0.0885 0.3987 3.1260 3.1549 5.6047 6.0202 6.9217 6.9933 12.3354 12.3711 13.1385 13.1778 16.3996 16.7984 18.1846 18.3950 k = 0.6080-0.1017 0.4082 ( 1256 PWs) bands (ev): -5.1413 -5.0492 -2.8862 -2.7916 -2.5583 -1.9967 -0.8812 -0.7462 -0.6623 -0.5122 0.0853 0.3851 3.1316 3.1570 5.6392 6.0523 6.8905 6.9608 12.3359 12.3727 13.0600 13.1085 16.4873 16.8684 18.1792 18.4147 k = 0.6023-0.1115 0.4082 ( 1256 PWs) bands (ev): -5.1393 -5.0501 -2.8852 -2.7954 -2.5438 -2.0015 -0.8800 -0.7468 -0.6584 -0.5088 0.0811 0.3698 3.1375 3.1595 5.6778 6.0871 6.8607 6.9297 12.3315 12.3710 12.9847 13.0401 16.5744 16.9364 18.1718 18.4326 k = 0.5966-0.1214 0.4082 ( 1256 PWs) bands (ev): -5.1372 -5.0514 -2.8843 -2.7995 -2.5287 -2.0072 -0.8787 -0.7492 -0.6526 -0.5056 0.0761 0.3530 3.1435 3.1623 5.7201 6.1239 6.8328 6.9002 12.3218 12.3655 12.9138 12.9732 16.6604 17.0018 18.1628 18.4480 k = 0.5909-0.1312 0.4082 ( 1256 PWs) bands (ev): -5.1352 -5.0529 -2.8833 -2.8037 -2.5129 -2.0137 -0.8774 -0.7531 -0.6454 -0.5024 0.0705 0.3351 3.1495 3.1652 5.7656 6.1620 6.8067 6.8724 12.3060 12.3558 12.8484 12.9088 16.7448 17.0641 18.1527 18.4603 k = 0.5852-0.1411 0.4082 ( 1256 PWs) bands (ev): -5.1331 -5.0546 -2.8824 -2.8081 -2.4966 -2.0211 -0.8761 -0.7580 -0.6369 -0.4994 0.0645 0.3162 3.1553 3.1683 5.8137 6.2008 6.7828 6.8464 12.2834 12.3413 12.7898 12.8479 16.8271 17.1227 18.1423 18.4689 k = 0.5795-0.1509 0.4082 ( 1256 PWs) bands (ev): -5.1310 -5.0565 -2.8814 -2.8125 -2.4798 -2.0293 -0.8748 -0.7637 -0.6277 -0.4965 0.0585 0.2966 3.1608 3.1713 5.8638 6.2394 6.7614 6.8223 12.2538 12.3213 12.7392 12.7919 16.9067 17.1773 18.1323 18.4736 k = 0.5739-0.1607 0.4082 ( 1256 PWs) bands (ev): -5.1289 -5.0586 -2.8804 -2.8168 -2.4626 -2.0384 -0.8733 -0.7698 -0.6179 -0.4939 0.0525 0.2764 3.1660 3.1743 5.9153 6.2768 6.7428 6.8003 12.2174 12.2951 12.6969 12.7420 16.9828 17.2275 18.1236 18.4741 k = 0.5682-0.1706 0.4082 ( 1256 PWs) bands (ev): -5.1267 -5.0609 -2.8794 -2.8212 -2.4450 -2.0483 -0.8719 -0.7762 -0.6078 -0.4915 0.0468 0.2560 3.1707 3.1771 5.9675 6.3120 6.7274 6.7806 12.1753 12.2626 12.6625 12.6990 17.0549 17.2729 18.1168 18.4708 k = 0.5625-0.1804 0.4082 ( 1260 PWs) bands (ev): -5.1245 -5.0634 -2.8783 -2.8254 -2.4270 -2.0590 -0.8703 -0.7827 -0.5975 -0.4895 0.0415 0.2354 3.1749 3.1797 6.0196 6.3438 6.7158 6.7633 12.1293 12.2241 12.6351 12.6632 17.1222 17.3134 18.1128 18.4641 k = 0.5568-0.1903 0.4082 ( 1260 PWs) bands (ev): -5.1222 -5.0660 -2.8772 -2.8295 -2.4088 -2.0705 -0.8687 -0.7892 -0.5870 -0.4878 0.0369 0.2150 3.1787 3.1822 6.0707 6.3711 6.7084 6.7487 12.0814 12.1808 12.6135 12.6343 17.1841 17.3490 18.1122 18.4548 k = 0.5511-0.2001 0.4082 ( 1264 PWs) bands (ev): -5.1198 -5.0687 -2.8761 -2.8335 -2.3903 -2.0828 -0.8669 -0.7956 -0.5767 -0.4865 0.0330 0.1949 3.1821 3.1845 6.1200 6.3929 6.7055 6.7368 12.0337 12.1342 12.5963 12.6114 17.2400 17.3797 18.1154 18.4433 k = 0.5455-0.2099 0.4082 ( 1264 PWs) bands (ev): -5.1174 -5.0716 -2.8749 -2.8373 -2.3717 -2.0959 -0.8650 -0.8019 -0.5665 -0.4856 0.0301 0.1752 3.1850 3.1865 6.1668 6.4087 6.7069 6.7280 11.9879 12.0862 12.5827 12.5933 17.2895 17.4055 18.1226 18.4303 k = 0.5398-0.2198 0.4082 ( 1264 PWs) bands (ev): -5.1149 -5.0745 -2.8736 -2.8410 -2.3529 -2.1097 -0.8629 -0.8080 -0.5565 -0.4853 0.0283 0.1563 3.1874 3.1883 6.2100 6.4188 6.7119 6.7222 11.9454 12.0386 12.5718 12.5791 17.3323 17.4269 18.1340 18.4161 k = 0.5341-0.2296 0.4082 ( 1260 PWs) bands (ev): -5.1124 -5.0774 -2.8721 -2.8444 -2.3341 -2.1241 -0.8607 -0.8138 -0.5469 -0.4855 0.0278 0.1382 3.1895 3.1899 6.2492 6.4237 6.7192 6.7195 11.9077 11.9929 12.5632 12.5681 17.3686 17.4439 18.1493 18.4007 k = 0.5284-0.2395 0.4082 ( 1260 PWs) bands (ev): -5.1097 -5.0804 -2.8706 -2.8477 -2.3152 -2.1392 -0.8582 -0.8193 -0.5378 -0.4864 0.0286 0.1211 3.1911 3.1912 6.2838 6.4244 6.7198 6.7271 11.8757 11.9505 12.5562 12.5595 17.3985 17.4571 18.1678 18.3843 k = 0.5227-0.2493 0.4082 ( 1256 PWs) bands (ev): -5.1070 -5.0835 -2.8690 -2.8508 -2.2964 -2.1549 -0.8556 -0.8245 -0.5293 -0.4879 0.0308 0.1051 3.1924 3.1925 6.3135 6.4220 6.7225 6.7345 11.8501 11.9126 12.5509 12.5529 17.4226 17.4666 18.1890 18.3667 k = 0.5170-0.2592 0.4082 ( 1254 PWs) bands (ev): -5.1042 -5.0865 -2.8673 -2.8536 -2.2777 -2.1712 -0.8527 -0.8295 -0.5214 -0.4903 0.0345 0.0905 3.1933 3.1934 6.3385 6.4170 6.7270 6.7400 11.8317 11.8800 12.5468 12.5481 17.4415 17.4727 18.2119 18.3478 k = 0.5114-0.2690 0.4082 ( 1252 PWs) bands (ev): -5.1014 -5.0895 -2.8654 -2.8563 -2.2592 -2.1880 -0.8495 -0.8341 -0.5142 -0.4934 0.0398 0.0773 3.1939 3.1941 6.3592 6.4100 6.7323 6.7431 11.8207 11.8537 12.5440 12.5448 17.4557 17.4757 18.2357 18.3276 k = 0.5057-0.2788 0.4082 ( 1252 PWs) bands (ev): -5.0985 -5.0926 -2.8634 -2.8589 -2.2409 -2.2052 -0.8461 -0.8384 -0.5077 -0.4973 0.0468 0.0655 3.1944 3.1944 6.3760 6.4010 6.7375 6.7436 11.8175 11.8342 12.5424 12.5427 17.4658 17.4756 18.2597 18.3060 k = 0.5000-0.2887 0.4082 ( 1266 PWs) bands (ev): -5.0955 -5.0955 -2.8612 -2.8612 -2.2230 -2.2230 -0.8425 -0.8425 -0.5022 -0.5022 0.0553 0.0553 3.1945 3.1945 6.3898 6.3898 6.7415 6.7415 11.8220 11.8220 12.5419 12.5419 17.4723 17.4723 18.2832 18.2832 Writing output data file TlN.save init_run : 3.00s CPU 12.74s WALL ( 1 calls) electrons : 103.99s CPU 107.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.38s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 103.94s CPU 107.13s WALL ( 1 calls) v_of_rho : 0.16s CPU 0.84s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.14s CPU 0.49s WALL ( 1 calls) newd : 0.16s CPU 0.43s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 399 calls) cegterg : 82.60s CPU 83.39s WALL ( 403 calls) Called by sum_band: Called by *egterg: h_psi : 38.92s CPU 41.59s WALL ( 6493 calls) s_psi : 2.43s CPU 2.92s WALL ( 6493 calls) g_psi : 0.03s CPU 0.08s WALL ( 5691 calls) cdiaghg : 30.86s CPU 30.23s WALL ( 6090 calls) cegterg:over : 7.54s CPU 6.24s WALL ( 5691 calls) cegterg:upda : 0.20s CPU 0.87s WALL ( 5691 calls) cegterg:last : 0.28s CPU 0.62s WALL ( 1295 calls) Called by h_psi: h_psi:vloc : 32.75s CPU 35.47s WALL ( 6493 calls) h_psi:vnl : 6.16s CPU 6.03s WALL ( 6493 calls) add_vuspsi : 0.90s CPU 1.95s WALL ( 6493 calls) General routines calbec : 5.24s CPU 4.04s WALL ( 6493 calls) fft : 0.41s CPU 1.09s WALL ( 19 calls) ffts : 0.01s CPU 0.04s WALL ( 4 calls) fftw : 30.97s CPU 33.34s WALL ( 453520 calls) interpolate : 0.10s CPU 0.15s WALL ( 4 calls) davcio : 0.02s CPU 0.86s WALL ( 798 calls) Parallel routines fft_scatter : 24.91s CPU 26.97s WALL ( 453543 calls) PWSCF : 2m15.77s CPU 3m20.54s WALL This run was terminated on: 12:38:19 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=