Program PWSCF v.5.1.1 starts on 26Aug2015 at 1:37:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./YN.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 3 478 189 31 Max 23 13 4 481 200 36 Sum 1069 583 187 23049 9377 1591 bravais-lattice index = 14 lattice parameter (alat) = 6.9440 a.u. unit-cell volume = 236.7647 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.944015 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 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 PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 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= 405 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0081967 -0.0047324 0.0066926), wk = 0.0024691 k( 3) = ( 0.0163934 -0.0094648 0.0133852), wk = 0.0024691 k( 4) = ( 0.0245902 -0.0141971 0.0200778), wk = 0.0024691 k( 5) = ( 0.0327869 -0.0189295 0.0267704), wk = 0.0024691 k( 6) = ( 0.0409836 -0.0236619 0.0334630), wk = 0.0024691 k( 7) = ( 0.0491803 -0.0283943 0.0401556), wk = 0.0024691 k( 8) = ( 0.0573770 -0.0331267 0.0468482), wk = 0.0024691 k( 9) = ( 0.0655738 -0.0378590 0.0535408), wk = 0.0024691 k( 10) = ( 0.0737705 -0.0425914 0.0602334), wk = 0.0024691 k( 11) = ( 0.0819672 -0.0473238 0.0669259), wk = 0.0024691 k( 12) = ( 0.0901639 -0.0520562 0.0736185), wk = 0.0024691 k( 13) = ( 0.0983607 -0.0567886 0.0803111), wk = 0.0024691 k( 14) = ( 0.1065574 -0.0615209 0.0870037), wk = 0.0024691 k( 15) = ( 0.1147541 -0.0662533 0.0936963), wk = 0.0024691 k( 16) = ( 0.1229508 -0.0709857 0.1003889), wk = 0.0024691 k( 17) = ( 0.1311475 -0.0757181 0.1070815), wk = 0.0024691 k( 18) = ( 0.1393443 -0.0804504 0.1137741), wk = 0.0024691 k( 19) = ( 0.1475410 -0.0851828 0.1204667), wk = 0.0024691 k( 20) = ( 0.1557377 -0.0899152 0.1271593), wk = 0.0024691 k( 21) = ( 0.1639344 -0.0946476 0.1338519), wk = 0.0024691 k( 22) = ( 0.1721312 -0.0993800 0.1405445), wk = 0.0024691 k( 23) = ( 0.1803279 -0.1041123 0.1472371), wk = 0.0024691 k( 24) = ( 0.1885246 -0.1088447 0.1539297), wk = 0.0024691 k( 25) = ( 0.1967213 -0.1135771 0.1606223), wk = 0.0024691 k( 26) = ( 0.2049180 -0.1183095 0.1673149), wk = 0.0024691 k( 27) = ( 0.2131147 -0.1230419 0.1740075), wk = 0.0024691 k( 28) = ( 0.2213115 -0.1277742 0.1807001), wk = 0.0024691 k( 29) = ( 0.2295082 -0.1325066 0.1873927), wk = 0.0024691 k( 30) = ( 0.2377049 -0.1372390 0.1940853), wk = 0.0024691 k( 31) = ( 0.2459016 -0.1419714 0.2007778), wk = 0.0024691 k( 32) = ( 0.2540984 -0.1467038 0.2074704), wk = 0.0024691 k( 33) = ( 0.2622951 -0.1514361 0.2141630), wk = 0.0024691 k( 34) = ( 0.2704918 -0.1561685 0.2208556), wk = 0.0024691 k( 35) = ( 0.2786885 -0.1609009 0.2275482), wk = 0.0024691 k( 36) = ( 0.2868852 -0.1656333 0.2342408), wk = 0.0024691 k( 37) = ( 0.2950820 -0.1703657 0.2409334), wk = 0.0024691 k( 38) = ( 0.3032787 -0.1750980 0.2476260), wk = 0.0024691 k( 39) = ( 0.3114754 -0.1798304 0.2543186), wk = 0.0024691 k( 40) = ( 0.3196721 -0.1845628 0.2610112), wk = 0.0024691 k( 41) = ( 0.3278688 -0.1892952 0.2677038), wk = 0.0024691 k( 42) = ( 0.3360656 -0.1940275 0.2743964), wk = 0.0024691 k( 43) = ( 0.3442623 -0.1987599 0.2810890), wk = 0.0024691 k( 44) = ( 0.3524590 -0.2034923 0.2877816), wk = 0.0024691 k( 45) = ( 0.3606557 -0.2082247 0.2944742), wk = 0.0024691 k( 46) = ( 0.3688525 -0.2129571 0.3011668), wk = 0.0024691 k( 47) = ( 0.3770492 -0.2176894 0.3078594), wk = 0.0024691 k( 48) = ( 0.3852459 -0.2224218 0.3145520), wk = 0.0024691 k( 49) = ( 0.3934426 -0.2271542 0.3212446), wk = 0.0024691 k( 50) = ( 0.4016393 -0.2318866 0.3279371), wk = 0.0024691 k( 51) = ( 0.4098361 -0.2366190 0.3346297), wk = 0.0024691 k( 52) = ( 0.4180328 -0.2413513 0.3413223), wk = 0.0024691 k( 53) = ( 0.4262295 -0.2460837 0.3480149), wk = 0.0024691 k( 54) = ( 0.4344262 -0.2508161 0.3547075), wk = 0.0024691 k( 55) = ( 0.4426230 -0.2555485 0.3614001), wk = 0.0024691 k( 56) = ( 0.4508197 -0.2602809 0.3680927), wk = 0.0024691 k( 57) = ( 0.4590164 -0.2650132 0.3747853), wk = 0.0024691 k( 58) = ( 0.4672131 -0.2697456 0.3814779), wk = 0.0024691 k( 59) = ( 0.4754098 -0.2744780 0.3881705), wk = 0.0024691 k( 60) = ( 0.4836066 -0.2792104 0.3948631), wk = 0.0024691 k( 61) = ( 0.4918033 -0.2839428 0.4015557), wk = 0.0024691 k( 62) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024691 k( 63) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024691 k( 64) = ( 0.5000000 -0.2793630 0.4148329), wk = 0.0024691 k( 65) = ( 0.5000000 -0.2700509 0.4214176), wk = 0.0024691 k( 66) = ( 0.5000000 -0.2607388 0.4280022), wk = 0.0024691 k( 67) = ( 0.5000000 -0.2514267 0.4345869), wk = 0.0024691 k( 68) = ( 0.5000000 -0.2421146 0.4411715), wk = 0.0024691 k( 69) = ( 0.5000000 -0.2328025 0.4477562), wk = 0.0024691 k( 70) = ( 0.5000000 -0.2234904 0.4543408), wk = 0.0024691 k( 71) = ( 0.5000000 -0.2141783 0.4609255), wk = 0.0024691 k( 72) = ( 0.5000000 -0.2048662 0.4675101), wk = 0.0024691 k( 73) = ( 0.5000000 -0.1955541 0.4740948), wk = 0.0024691 k( 74) = ( 0.5000000 -0.1862420 0.4806794), wk = 0.0024691 k( 75) = ( 0.5000000 -0.1769299 0.4872641), wk = 0.0024691 k( 76) = ( 0.5000000 -0.1676178 0.4938487), wk = 0.0024691 k( 77) = ( 0.5000000 -0.1583057 0.5004334), wk = 0.0024691 k( 78) = ( 0.5000000 -0.1489936 0.5070180), wk = 0.0024691 k( 79) = ( 0.5000000 -0.1396815 0.5136027), wk = 0.0024691 k( 80) = ( 0.5000000 -0.1303694 0.5201873), wk = 0.0024691 k( 81) = ( 0.5000000 -0.1210573 0.5267720), wk = 0.0024691 k( 82) = ( 0.5000000 -0.1117452 0.5333566), wk = 0.0024691 k( 83) = ( 0.5000000 -0.1024331 0.5399413), wk = 0.0024691 k( 84) = ( 0.5000000 -0.0931210 0.5465259), wk = 0.0024691 k( 85) = ( 0.5000000 -0.0838089 0.5531106), wk = 0.0024691 k( 86) = ( 0.5000000 -0.0744968 0.5596952), wk = 0.0024691 k( 87) = ( 0.5000000 -0.0651847 0.5662799), wk = 0.0024691 k( 88) = ( 0.5000000 -0.0558726 0.5728645), wk = 0.0024691 k( 89) = ( 0.5000000 -0.0465605 0.5794492), wk = 0.0024691 k( 90) = ( 0.5000000 -0.0372484 0.5860338), wk = 0.0024691 k( 91) = ( 0.5000000 -0.0279363 0.5926185), wk = 0.0024691 k( 92) = ( 0.5000000 -0.0186242 0.5992031), wk = 0.0024691 k( 93) = ( 0.5000000 -0.0093121 0.6057878), wk = 0.0024691 k( 94) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024691 k( 95) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024691 k( 96) = ( 0.4943182 0.0098412 0.6123724), wk = 0.0024691 k( 97) = ( 0.4886364 0.0196824 0.6123724), wk = 0.0024691 k( 98) = ( 0.4829545 0.0295236 0.6123724), wk = 0.0024691 k( 99) = ( 0.4772727 0.0393648 0.6123724), wk = 0.0024691 k( 100) = ( 0.4715909 0.0492060 0.6123724), wk = 0.0024691 k( 101) = ( 0.4659091 0.0590472 0.6123724), wk = 0.0024691 k( 102) = ( 0.4602273 0.0688884 0.6123724), wk = 0.0024691 k( 103) = ( 0.4545455 0.0787296 0.6123724), wk = 0.0024691 k( 104) = ( 0.4488636 0.0885708 0.6123724), wk = 0.0024691 k( 105) = ( 0.4431818 0.0984120 0.6123724), wk = 0.0024691 k( 106) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0024691 k( 107) = ( 0.4318182 0.1180944 0.6123724), wk = 0.0024691 k( 108) = ( 0.4261364 0.1279356 0.6123724), wk = 0.0024691 k( 109) = ( 0.4204545 0.1377768 0.6123724), wk = 0.0024691 k( 110) = ( 0.4147727 0.1476180 0.6123724), wk = 0.0024691 k( 111) = ( 0.4090909 0.1574592 0.6123724), wk = 0.0024691 k( 112) = ( 0.4034091 0.1673004 0.6123724), wk = 0.0024691 k( 113) = ( 0.3977273 0.1771416 0.6123724), wk = 0.0024691 k( 114) = ( 0.3920455 0.1869828 0.6123724), wk = 0.0024691 k( 115) = ( 0.3863636 0.1968239 0.6123724), wk = 0.0024691 k( 116) = ( 0.3806818 0.2066652 0.6123724), wk = 0.0024691 k( 117) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024691 k( 118) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024691 k( 119) = ( 0.3692308 0.2131755 0.6029513), wk = 0.0024691 k( 120) = ( 0.3634615 0.2098446 0.5935302), wk = 0.0024691 k( 121) = ( 0.3576923 0.2065138 0.5841091), wk = 0.0024691 k( 122) = ( 0.3519231 0.2031829 0.5746880), wk = 0.0024691 k( 123) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0024691 k( 124) = ( 0.3403846 0.1965212 0.5558457), wk = 0.0024691 k( 125) = ( 0.3346154 0.1931903 0.5464246), wk = 0.0024691 k( 126) = ( 0.3288462 0.1898594 0.5370035), wk = 0.0024691 k( 127) = ( 0.3230769 0.1865285 0.5275824), wk = 0.0024691 k( 128) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0024691 k( 129) = ( 0.3115385 0.1798668 0.5087402), wk = 0.0024691 k( 130) = ( 0.3057692 0.1765359 0.4993191), wk = 0.0024691 k( 131) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0024691 k( 132) = ( 0.2942308 0.1698742 0.4804768), wk = 0.0024691 k( 133) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0024691 k( 134) = ( 0.2826923 0.1632125 0.4616346), wk = 0.0024691 k( 135) = ( 0.2769231 0.1598816 0.4522135), wk = 0.0024691 k( 136) = ( 0.2711538 0.1565507 0.4427924), wk = 0.0024691 k( 137) = ( 0.2653846 0.1532199 0.4333713), wk = 0.0024691 k( 138) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0024691 k( 139) = ( 0.2538461 0.1465581 0.4145290), wk = 0.0024691 k( 140) = ( 0.2480769 0.1432273 0.4051079), wk = 0.0024691 k( 141) = ( 0.2423077 0.1398964 0.3956868), wk = 0.0024691 k( 142) = ( 0.2365385 0.1365655 0.3862657), wk = 0.0024691 k( 143) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0024691 k( 144) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0024691 k( 145) = ( 0.2192308 0.1265729 0.3580023), wk = 0.0024691 k( 146) = ( 0.2134615 0.1232421 0.3485812), wk = 0.0024691 k( 147) = ( 0.2076923 0.1199112 0.3391601), wk = 0.0024691 k( 148) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0024691 k( 149) = ( 0.1961538 0.1132495 0.3203179), wk = 0.0024691 k( 150) = ( 0.1903846 0.1099186 0.3108968), wk = 0.0024691 k( 151) = ( 0.1846154 0.1065877 0.3014757), wk = 0.0024691 k( 152) = ( 0.1788462 0.1032569 0.2920546), wk = 0.0024691 k( 153) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0024691 k( 154) = ( 0.1673077 0.0965951 0.2732123), wk = 0.0024691 k( 155) = ( 0.1615385 0.0932643 0.2637912), wk = 0.0024691 k( 156) = ( 0.1557692 0.0899334 0.2543701), wk = 0.0024691 k( 157) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0024691 k( 158) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0024691 k( 159) = ( 0.1384615 0.0799408 0.2261067), wk = 0.0024691 k( 160) = ( 0.1326923 0.0766099 0.2166856), wk = 0.0024691 k( 161) = ( 0.1269231 0.0732791 0.2072645), wk = 0.0024691 k( 162) = ( 0.1211538 0.0699482 0.1978434), wk = 0.0024691 k( 163) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0024691 k( 164) = ( 0.1096154 0.0632865 0.1790012), wk = 0.0024691 k( 165) = ( 0.1038461 0.0599556 0.1695801), wk = 0.0024691 k( 166) = ( 0.0980769 0.0566247 0.1601590), wk = 0.0024691 k( 167) = ( 0.0923077 0.0532939 0.1507378), wk = 0.0024691 k( 168) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0024691 k( 169) = ( 0.0807692 0.0466321 0.1318956), wk = 0.0024691 k( 170) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0024691 k( 171) = ( 0.0692308 0.0399704 0.1130534), wk = 0.0024691 k( 172) = ( 0.0634615 0.0366395 0.1036323), wk = 0.0024691 k( 173) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0024691 k( 174) = ( 0.0519231 0.0299778 0.0847900), wk = 0.0024691 k( 175) = ( 0.0461539 0.0266469 0.0753689), wk = 0.0024691 k( 176) = ( 0.0403846 0.0233161 0.0659478), wk = 0.0024691 k( 177) = ( 0.0346154 0.0199852 0.0565267), wk = 0.0024691 k( 178) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0024691 k( 179) = ( 0.0230769 0.0133235 0.0376845), wk = 0.0024691 k( 180) = ( 0.0173077 0.0099926 0.0282633), wk = 0.0024691 k( 181) = ( 0.0115385 0.0066617 0.0188422), wk = 0.0024691 k( 182) = ( 0.0057692 0.0033309 0.0094211), wk = 0.0024691 k( 183) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 185) = ( 0.0094340 0.0054467 0.0038514), wk = 0.0024691 k( 186) = ( 0.0188679 0.0108934 0.0077028), wk = 0.0024691 k( 187) = ( 0.0283019 0.0163401 0.0115542), wk = 0.0024691 k( 188) = ( 0.0377359 0.0217868 0.0154056), wk = 0.0024691 k( 189) = ( 0.0471698 0.0272335 0.0192570), wk = 0.0024691 k( 190) = ( 0.0566038 0.0326802 0.0231084), wk = 0.0024691 k( 191) = ( 0.0660377 0.0381269 0.0269598), wk = 0.0024691 k( 192) = ( 0.0754717 0.0435736 0.0308112), wk = 0.0024691 k( 193) = ( 0.0849057 0.0490203 0.0346626), wk = 0.0024691 k( 194) = ( 0.0943396 0.0544670 0.0385140), wk = 0.0024691 k( 195) = ( 0.1037736 0.0599137 0.0423654), wk = 0.0024691 k( 196) = ( 0.1132076 0.0653604 0.0462168), wk = 0.0024691 k( 197) = ( 0.1226415 0.0708071 0.0500682), wk = 0.0024691 k( 198) = ( 0.1320755 0.0762538 0.0539196), wk = 0.0024691 k( 199) = ( 0.1415094 0.0817005 0.0577710), wk = 0.0024691 k( 200) = ( 0.1509434 0.0871472 0.0616224), wk = 0.0024691 k( 201) = ( 0.1603774 0.0925939 0.0654738), wk = 0.0024691 k( 202) = ( 0.1698113 0.0980406 0.0693252), wk = 0.0024691 k( 203) = ( 0.1792453 0.1034873 0.0731766), wk = 0.0024691 k( 204) = ( 0.1886792 0.1089340 0.0770280), wk = 0.0024691 k( 205) = ( 0.1981132 0.1143807 0.0808794), wk = 0.0024691 k( 206) = ( 0.2075472 0.1198274 0.0847308), wk = 0.0024691 k( 207) = ( 0.2169811 0.1252741 0.0885822), wk = 0.0024691 k( 208) = ( 0.2264151 0.1307208 0.0924336), wk = 0.0024691 k( 209) = ( 0.2358491 0.1361675 0.0962850), wk = 0.0024691 k( 210) = ( 0.2452830 0.1416142 0.1001364), wk = 0.0024691 k( 211) = ( 0.2547170 0.1470609 0.1039878), wk = 0.0024691 k( 212) = ( 0.2641509 0.1525076 0.1078392), wk = 0.0024691 k( 213) = ( 0.2735849 0.1579543 0.1116906), wk = 0.0024691 k( 214) = ( 0.2830189 0.1634010 0.1155420), wk = 0.0024691 k( 215) = ( 0.2924528 0.1688477 0.1193934), wk = 0.0024691 k( 216) = ( 0.3018868 0.1742944 0.1232448), wk = 0.0024691 k( 217) = ( 0.3113207 0.1797411 0.1270962), wk = 0.0024691 k( 218) = ( 0.3207547 0.1851878 0.1309476), wk = 0.0024691 k( 219) = ( 0.3301887 0.1906345 0.1347990), wk = 0.0024691 k( 220) = ( 0.3396226 0.1960812 0.1386504), wk = 0.0024691 k( 221) = ( 0.3490566 0.2015279 0.1425018), wk = 0.0024691 k( 222) = ( 0.3584906 0.2069746 0.1463532), wk = 0.0024691 k( 223) = ( 0.3679245 0.2124213 0.1502046), wk = 0.0024691 k( 224) = ( 0.3773585 0.2178680 0.1540560), wk = 0.0024691 k( 225) = ( 0.3867925 0.2233147 0.1579074), wk = 0.0024691 k( 226) = ( 0.3962264 0.2287614 0.1617588), wk = 0.0024691 k( 227) = ( 0.4056604 0.2342081 0.1656102), wk = 0.0024691 k( 228) = ( 0.4150943 0.2396548 0.1694616), wk = 0.0024691 k( 229) = ( 0.4245283 0.2451015 0.1733130), wk = 0.0024691 k( 230) = ( 0.4339623 0.2505482 0.1771644), wk = 0.0024691 k( 231) = ( 0.4433962 0.2559949 0.1810158), wk = 0.0024691 k( 232) = ( 0.4528302 0.2614416 0.1848672), wk = 0.0024691 k( 233) = ( 0.4622641 0.2668883 0.1887185), wk = 0.0024691 k( 234) = ( 0.4716981 0.2723350 0.1925699), wk = 0.0024691 k( 235) = ( 0.4811321 0.2777817 0.1964213), wk = 0.0024691 k( 236) = ( 0.4905660 0.2832284 0.2002727), wk = 0.0024691 k( 237) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024691 k( 238) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024691 k( 239) = ( 0.5032895 0.2791792 0.2094958), wk = 0.0024691 k( 240) = ( 0.5065789 0.2696834 0.2148675), wk = 0.0024691 k( 241) = ( 0.5098684 0.2601875 0.2202392), wk = 0.0024691 k( 242) = ( 0.5131579 0.2506916 0.2256109), wk = 0.0024691 k( 243) = ( 0.5164474 0.2411957 0.2309826), wk = 0.0024691 k( 244) = ( 0.5197368 0.2316998 0.2363543), wk = 0.0024691 k( 245) = ( 0.5230263 0.2222039 0.2417260), wk = 0.0024691 k( 246) = ( 0.5263158 0.2127080 0.2470977), wk = 0.0024691 k( 247) = ( 0.5296053 0.2032121 0.2524693), wk = 0.0024691 k( 248) = ( 0.5328947 0.1937162 0.2578410), wk = 0.0024691 k( 249) = ( 0.5361842 0.1842203 0.2632127), wk = 0.0024691 k( 250) = ( 0.5394737 0.1747244 0.2685844), wk = 0.0024691 k( 251) = ( 0.5427632 0.1652285 0.2739561), wk = 0.0024691 k( 252) = ( 0.5460526 0.1557326 0.2793278), wk = 0.0024691 k( 253) = ( 0.5493421 0.1462367 0.2846995), wk = 0.0024691 k( 254) = ( 0.5526316 0.1367409 0.2900712), wk = 0.0024691 k( 255) = ( 0.5559211 0.1272450 0.2954428), wk = 0.0024691 k( 256) = ( 0.5592105 0.1177491 0.3008145), wk = 0.0024691 k( 257) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0024691 k( 258) = ( 0.5657895 0.0987573 0.3115579), wk = 0.0024691 k( 259) = ( 0.5690789 0.0892614 0.3169296), wk = 0.0024691 k( 260) = ( 0.5723684 0.0797655 0.3223013), wk = 0.0024691 k( 261) = ( 0.5756579 0.0702696 0.3276730), wk = 0.0024691 k( 262) = ( 0.5789474 0.0607737 0.3330447), wk = 0.0024691 k( 263) = ( 0.5822368 0.0512778 0.3384163), wk = 0.0024691 k( 264) = ( 0.5855263 0.0417819 0.3437880), wk = 0.0024691 k( 265) = ( 0.5888158 0.0322860 0.3491597), wk = 0.0024691 k( 266) = ( 0.5921053 0.0227901 0.3545314), wk = 0.0024691 k( 267) = ( 0.5953947 0.0132943 0.3599031), wk = 0.0024691 k( 268) = ( 0.5986842 0.0037984 0.3652748), wk = 0.0024691 k( 269) = ( 0.6019737 -0.0056975 0.3706465), wk = 0.0024691 k( 270) = ( 0.6052632 -0.0151934 0.3760182), wk = 0.0024691 k( 271) = ( 0.6085526 -0.0246893 0.3813898), wk = 0.0024691 k( 272) = ( 0.6118421 -0.0341852 0.3867615), wk = 0.0024691 k( 273) = ( 0.6151316 -0.0436811 0.3921332), wk = 0.0024691 k( 274) = ( 0.6184211 -0.0531770 0.3975049), wk = 0.0024691 k( 275) = ( 0.6217105 -0.0626729 0.4028766), wk = 0.0024691 k( 276) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024691 k( 277) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024691 k( 278) = ( 0.6193182 -0.0688884 0.4175267), wk = 0.0024691 k( 279) = ( 0.6136364 -0.0656080 0.4268050), wk = 0.0024691 k( 280) = ( 0.6079545 -0.0623276 0.4360834), wk = 0.0024691 k( 281) = ( 0.6022727 -0.0590472 0.4453618), wk = 0.0024691 k( 282) = ( 0.5965909 -0.0557668 0.4546401), wk = 0.0024691 k( 283) = ( 0.5909091 -0.0524864 0.4639185), wk = 0.0024691 k( 284) = ( 0.5852273 -0.0492060 0.4731969), wk = 0.0024691 k( 285) = ( 0.5795455 -0.0459256 0.4824753), wk = 0.0024691 k( 286) = ( 0.5738636 -0.0426452 0.4917536), wk = 0.0024691 k( 287) = ( 0.5681818 -0.0393648 0.5010320), wk = 0.0024691 k( 288) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0024691 k( 289) = ( 0.5568182 -0.0328040 0.5195887), wk = 0.0024691 k( 290) = ( 0.5511364 -0.0295236 0.5288671), wk = 0.0024691 k( 291) = ( 0.5454545 -0.0262432 0.5381455), wk = 0.0024691 k( 292) = ( 0.5397727 -0.0229628 0.5474238), wk = 0.0024691 k( 293) = ( 0.5340909 -0.0196824 0.5567022), wk = 0.0024691 k( 294) = ( 0.5284091 -0.0164020 0.5659806), wk = 0.0024691 k( 295) = ( 0.5227273 -0.0131216 0.5752590), wk = 0.0024691 k( 296) = ( 0.5170455 -0.0098412 0.5845373), wk = 0.0024691 k( 297) = ( 0.5113636 -0.0065608 0.5938157), wk = 0.0024691 k( 298) = ( 0.5056818 -0.0032804 0.6030941), wk = 0.0024691 k( 299) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024691 k( 300) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0024691 k( 301) = ( 0.5000000 0.0067134 0.6028783), wk = 0.0024691 k( 302) = ( 0.5000000 0.0134268 0.5933841), wk = 0.0024691 k( 303) = ( 0.5000000 0.0201401 0.5838900), wk = 0.0024691 k( 304) = ( 0.5000000 0.0268535 0.5743959), wk = 0.0024691 k( 305) = ( 0.5000000 0.0335669 0.5649017), wk = 0.0024691 k( 306) = ( 0.5000000 0.0402803 0.5554076), wk = 0.0024691 k( 307) = ( 0.5000000 0.0469936 0.5459134), wk = 0.0024691 k( 308) = ( 0.5000000 0.0537070 0.5364193), wk = 0.0024691 k( 309) = ( 0.5000000 0.0604204 0.5269251), wk = 0.0024691 k( 310) = ( 0.5000000 0.0671337 0.5174310), wk = 0.0024691 k( 311) = ( 0.5000000 0.0738471 0.5079368), wk = 0.0024691 k( 312) = ( 0.5000000 0.0805605 0.4984427), wk = 0.0024691 k( 313) = ( 0.5000000 0.0872739 0.4889485), wk = 0.0024691 k( 314) = ( 0.5000000 0.0939873 0.4794544), wk = 0.0024691 k( 315) = ( 0.5000000 0.1007006 0.4699602), wk = 0.0024691 k( 316) = ( 0.5000000 0.1074140 0.4604661), wk = 0.0024691 k( 317) = ( 0.5000000 0.1141274 0.4509719), wk = 0.0024691 k( 318) = ( 0.5000000 0.1208408 0.4414778), wk = 0.0024691 k( 319) = ( 0.5000000 0.1275541 0.4319837), wk = 0.0024691 k( 320) = ( 0.5000000 0.1342675 0.4224895), wk = 0.0024691 k( 321) = ( 0.5000000 0.1409809 0.4129954), wk = 0.0024691 k( 322) = ( 0.5000000 0.1476943 0.4035012), wk = 0.0024691 k( 323) = ( 0.5000000 0.1544076 0.3940071), wk = 0.0024691 k( 324) = ( 0.5000000 0.1611210 0.3845129), wk = 0.0024691 k( 325) = ( 0.5000000 0.1678344 0.3750188), wk = 0.0024691 k( 326) = ( 0.5000000 0.1745478 0.3655246), wk = 0.0024691 k( 327) = ( 0.5000000 0.1812611 0.3560305), wk = 0.0024691 k( 328) = ( 0.5000000 0.1879745 0.3465363), wk = 0.0024691 k( 329) = ( 0.5000000 0.1946879 0.3370422), wk = 0.0024691 k( 330) = ( 0.5000000 0.2014013 0.3275481), wk = 0.0024691 k( 331) = ( 0.5000000 0.2081146 0.3180539), wk = 0.0024691 k( 332) = ( 0.5000000 0.2148280 0.3085598), wk = 0.0024691 k( 333) = ( 0.5000000 0.2215414 0.2990656), wk = 0.0024691 k( 334) = ( 0.5000000 0.2282548 0.2895715), wk = 0.0024691 k( 335) = ( 0.5000000 0.2349681 0.2800773), wk = 0.0024691 k( 336) = ( 0.5000000 0.2416815 0.2705832), wk = 0.0024691 k( 337) = ( 0.5000000 0.2483949 0.2610890), wk = 0.0024691 k( 338) = ( 0.5000000 0.2551083 0.2515949), wk = 0.0024691 k( 339) = ( 0.5000000 0.2618216 0.2421007), wk = 0.0024691 k( 340) = ( 0.5000000 0.2685350 0.2326066), wk = 0.0024691 k( 341) = ( 0.5000000 0.2752484 0.2231124), wk = 0.0024691 k( 342) = ( 0.5000000 0.2819618 0.2136183), wk = 0.0024691 k( 343) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024691 k( 344) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0024691 k( 345) = ( 0.4967105 0.2867760 0.2148675), wk = 0.0024691 k( 346) = ( 0.4934211 0.2848768 0.2256109), wk = 0.0024691 k( 347) = ( 0.4901316 0.2829776 0.2363543), wk = 0.0024691 k( 348) = ( 0.4868421 0.2810784 0.2470976), wk = 0.0024691 k( 349) = ( 0.4835526 0.2791792 0.2578410), wk = 0.0024691 k( 350) = ( 0.4802632 0.2772801 0.2685844), wk = 0.0024691 k( 351) = ( 0.4769737 0.2753809 0.2793278), wk = 0.0024691 k( 352) = ( 0.4736842 0.2734817 0.2900712), wk = 0.0024691 k( 353) = ( 0.4703947 0.2715825 0.3008145), wk = 0.0024691 k( 354) = ( 0.4671053 0.2696833 0.3115579), wk = 0.0024691 k( 355) = ( 0.4638158 0.2677842 0.3223013), wk = 0.0024691 k( 356) = ( 0.4605263 0.2658850 0.3330447), wk = 0.0024691 k( 357) = ( 0.4572368 0.2639858 0.3437880), wk = 0.0024691 k( 358) = ( 0.4539474 0.2620866 0.3545314), wk = 0.0024691 k( 359) = ( 0.4506579 0.2601875 0.3652748), wk = 0.0024691 k( 360) = ( 0.4473684 0.2582883 0.3760182), wk = 0.0024691 k( 361) = ( 0.4440789 0.2563891 0.3867615), wk = 0.0024691 k( 362) = ( 0.4407895 0.2544899 0.3975049), wk = 0.0024691 k( 363) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0024691 k( 364) = ( 0.4342105 0.2506916 0.4189917), wk = 0.0024691 k( 365) = ( 0.4309211 0.2487924 0.4297350), wk = 0.0024691 k( 366) = ( 0.4276316 0.2468932 0.4404784), wk = 0.0024691 k( 367) = ( 0.4243421 0.2449940 0.4512218), wk = 0.0024691 k( 368) = ( 0.4210526 0.2430948 0.4619652), wk = 0.0024691 k( 369) = ( 0.4177632 0.2411957 0.4727085), wk = 0.0024691 k( 370) = ( 0.4144737 0.2392965 0.4834519), wk = 0.0024691 k( 371) = ( 0.4111842 0.2373973 0.4941953), wk = 0.0024691 k( 372) = ( 0.4078947 0.2354981 0.5049387), wk = 0.0024691 k( 373) = ( 0.4046053 0.2335990 0.5156820), wk = 0.0024691 k( 374) = ( 0.4013158 0.2316998 0.5264254), wk = 0.0024691 k( 375) = ( 0.3980263 0.2298006 0.5371688), wk = 0.0024691 k( 376) = ( 0.3947368 0.2279014 0.5479122), wk = 0.0024691 k( 377) = ( 0.3914474 0.2260022 0.5586556), wk = 0.0024691 k( 378) = ( 0.3881579 0.2241031 0.5693989), wk = 0.0024691 k( 379) = ( 0.3848684 0.2222039 0.5801423), wk = 0.0024691 k( 380) = ( 0.3815789 0.2203047 0.5908857), wk = 0.0024691 k( 381) = ( 0.3782895 0.2184055 0.6016291), wk = 0.0024691 k( 382) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0024691 k( 383) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0024691 k( 384) = ( 0.6193182 -0.0820100 0.4082483), wk = 0.0024691 k( 385) = ( 0.6136364 -0.0918512 0.4082483), wk = 0.0024691 k( 386) = ( 0.6079545 -0.1016924 0.4082483), wk = 0.0024691 k( 387) = ( 0.6022727 -0.1115336 0.4082483), wk = 0.0024691 k( 388) = ( 0.5965909 -0.1213748 0.4082483), wk = 0.0024691 k( 389) = ( 0.5909091 -0.1312160 0.4082483), wk = 0.0024691 k( 390) = ( 0.5852273 -0.1410572 0.4082483), wk = 0.0024691 k( 391) = ( 0.5795455 -0.1508984 0.4082483), wk = 0.0024691 k( 392) = ( 0.5738636 -0.1607396 0.4082483), wk = 0.0024691 k( 393) = ( 0.5681818 -0.1705808 0.4082483), wk = 0.0024691 k( 394) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0024691 k( 395) = ( 0.5568182 -0.1902632 0.4082483), wk = 0.0024691 k( 396) = ( 0.5511364 -0.2001043 0.4082483), wk = 0.0024691 k( 397) = ( 0.5454545 -0.2099456 0.4082483), wk = 0.0024691 k( 398) = ( 0.5397727 -0.2197868 0.4082483), wk = 0.0024691 k( 399) = ( 0.5340909 -0.2296279 0.4082483), wk = 0.0024691 k( 400) = ( 0.5284091 -0.2394691 0.4082483), wk = 0.0024691 k( 401) = ( 0.5227273 -0.2493103 0.4082483), wk = 0.0024691 k( 402) = ( 0.5170455 -0.2591515 0.4082483), wk = 0.0024691 k( 403) = ( 0.5113636 -0.2689927 0.4082483), wk = 0.0024691 k( 404) = ( 0.5056818 -0.2788339 0.4082483), wk = 0.0024691 k( 405) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0024691 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0081967 -0.0000000 0.0081967), wk = 0.0024691 k( 3) = ( 0.0163934 -0.0000000 0.0163934), wk = 0.0024691 k( 4) = ( 0.0245902 0.0000000 0.0245902), wk = 0.0024691 k( 5) = ( 0.0327869 0.0000000 0.0327869), wk = 0.0024691 k( 6) = ( 0.0409836 -0.0000000 0.0409836), wk = 0.0024691 k( 7) = ( 0.0491803 0.0000000 0.0491803), wk = 0.0024691 k( 8) = ( 0.0573770 -0.0000000 0.0573770), wk = 0.0024691 k( 9) = ( 0.0655738 -0.0000000 0.0655738), wk = 0.0024691 k( 10) = ( 0.0737705 0.0000000 0.0737705), wk = 0.0024691 k( 11) = ( 0.0819672 -0.0000000 0.0819672), wk = 0.0024691 k( 12) = ( 0.0901639 -0.0000000 0.0901639), wk = 0.0024691 k( 13) = ( 0.0983607 0.0000000 0.0983607), wk = 0.0024691 k( 14) = ( 0.1065574 0.0000000 0.1065574), wk = 0.0024691 k( 15) = ( 0.1147541 -0.0000000 0.1147541), wk = 0.0024691 k( 16) = ( 0.1229508 -0.0000000 0.1229508), wk = 0.0024691 k( 17) = ( 0.1311475 -0.0000000 0.1311475), wk = 0.0024691 k( 18) = ( 0.1393443 0.0000000 0.1393443), wk = 0.0024691 k( 19) = ( 0.1475410 0.0000000 0.1475410), wk = 0.0024691 k( 20) = ( 0.1557377 -0.0000000 0.1557377), wk = 0.0024691 k( 21) = ( 0.1639344 -0.0000000 0.1639344), wk = 0.0024691 k( 22) = ( 0.1721312 0.0000000 0.1721312), wk = 0.0024691 k( 23) = ( 0.1803279 -0.0000000 0.1803279), wk = 0.0024691 k( 24) = ( 0.1885246 0.0000000 0.1885246), wk = 0.0024691 k( 25) = ( 0.1967213 0.0000000 0.1967213), wk = 0.0024691 k( 26) = ( 0.2049180 0.0000000 0.2049180), wk = 0.0024691 k( 27) = ( 0.2131147 0.0000000 0.2131148), wk = 0.0024691 k( 28) = ( 0.2213115 0.0000000 0.2213115), wk = 0.0024691 k( 29) = ( 0.2295082 -0.0000000 0.2295082), wk = 0.0024691 k( 30) = ( 0.2377049 0.0000000 0.2377049), wk = 0.0024691 k( 31) = ( 0.2459016 -0.0000000 0.2459016), wk = 0.0024691 k( 32) = ( 0.2540984 0.0000000 0.2540984), wk = 0.0024691 k( 33) = ( 0.2622951 -0.0000000 0.2622951), wk = 0.0024691 k( 34) = ( 0.2704918 0.0000000 0.2704918), wk = 0.0024691 k( 35) = ( 0.2786885 0.0000000 0.2786885), wk = 0.0024691 k( 36) = ( 0.2868852 0.0000000 0.2868852), wk = 0.0024691 k( 37) = ( 0.2950820 -0.0000000 0.2950820), wk = 0.0024691 k( 38) = ( 0.3032787 0.0000000 0.3032787), wk = 0.0024691 k( 39) = ( 0.3114754 0.0000000 0.3114754), wk = 0.0024691 k( 40) = ( 0.3196721 -0.0000000 0.3196721), wk = 0.0024691 k( 41) = ( 0.3278688 0.0000000 0.3278689), wk = 0.0024691 k( 42) = ( 0.3360656 -0.0000000 0.3360656), wk = 0.0024691 k( 43) = ( 0.3442623 0.0000000 0.3442623), wk = 0.0024691 k( 44) = ( 0.3524590 -0.0000000 0.3524590), wk = 0.0024691 k( 45) = ( 0.3606557 -0.0000000 0.3606557), wk = 0.0024691 k( 46) = ( 0.3688525 -0.0000000 0.3688525), wk = 0.0024691 k( 47) = ( 0.3770492 0.0000000 0.3770492), wk = 0.0024691 k( 48) = ( 0.3852459 0.0000000 0.3852459), wk = 0.0024691 k( 49) = ( 0.3934426 0.0000000 0.3934426), wk = 0.0024691 k( 50) = ( 0.4016393 0.0000000 0.4016393), wk = 0.0024691 k( 51) = ( 0.4098361 0.0000000 0.4098361), wk = 0.0024691 k( 52) = ( 0.4180328 0.0000000 0.4180328), wk = 0.0024691 k( 53) = ( 0.4262295 0.0000000 0.4262295), wk = 0.0024691 k( 54) = ( 0.4344262 -0.0000000 0.4344262), wk = 0.0024691 k( 55) = ( 0.4426230 0.0000000 0.4426230), wk = 0.0024691 k( 56) = ( 0.4508197 0.0000000 0.4508197), wk = 0.0024691 k( 57) = ( 0.4590164 -0.0000000 0.4590164), wk = 0.0024691 k( 58) = ( 0.4672131 0.0000000 0.4672131), wk = 0.0024691 k( 59) = ( 0.4754098 0.0000000 0.4754098), wk = 0.0024691 k( 60) = ( 0.4836066 0.0000000 0.4836066), wk = 0.0024691 k( 61) = ( 0.4918033 -0.0000000 0.4918033), wk = 0.0024691 k( 62) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024691 k( 63) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024691 k( 64) = ( 0.5000000 0.0080645 0.5080645), wk = 0.0024691 k( 65) = ( 0.5000000 0.0161290 0.5161290), wk = 0.0024691 k( 66) = ( 0.5000000 0.0241935 0.5241936), wk = 0.0024691 k( 67) = ( 0.5000000 0.0322581 0.5322581), wk = 0.0024691 k( 68) = ( 0.5000000 0.0403226 0.5403226), wk = 0.0024691 k( 69) = ( 0.5000000 0.0483871 0.5483871), wk = 0.0024691 k( 70) = ( 0.5000000 0.0564516 0.5564516), wk = 0.0024691 k( 71) = ( 0.5000000 0.0645161 0.5645161), wk = 0.0024691 k( 72) = ( 0.5000000 0.0725806 0.5725807), wk = 0.0024691 k( 73) = ( 0.5000000 0.0806452 0.5806452), wk = 0.0024691 k( 74) = ( 0.5000000 0.0887097 0.5887097), wk = 0.0024691 k( 75) = ( 0.5000000 0.0967742 0.5967742), wk = 0.0024691 k( 76) = ( 0.5000000 0.1048387 0.6048387), wk = 0.0024691 k( 77) = ( 0.5000000 0.1129032 0.6129032), wk = 0.0024691 k( 78) = ( 0.5000000 0.1209677 0.6209677), wk = 0.0024691 k( 79) = ( 0.5000000 0.1290323 0.6290323), wk = 0.0024691 k( 80) = ( 0.5000000 0.1370968 0.6370968), wk = 0.0024691 k( 81) = ( 0.5000000 0.1451613 0.6451613), wk = 0.0024691 k( 82) = ( 0.5000000 0.1532258 0.6532258), wk = 0.0024691 k( 83) = ( 0.5000000 0.1612903 0.6612903), wk = 0.0024691 k( 84) = ( 0.5000000 0.1693548 0.6693548), wk = 0.0024691 k( 85) = ( 0.5000000 0.1774194 0.6774193), wk = 0.0024691 k( 86) = ( 0.5000000 0.1854839 0.6854839), wk = 0.0024691 k( 87) = ( 0.5000000 0.1935484 0.6935484), wk = 0.0024691 k( 88) = ( 0.5000000 0.2016129 0.7016129), wk = 0.0024691 k( 89) = ( 0.5000000 0.2096774 0.7096774), wk = 0.0024691 k( 90) = ( 0.5000000 0.2177419 0.7177419), wk = 0.0024691 k( 91) = ( 0.5000000 0.2258064 0.7258065), wk = 0.0024691 k( 92) = ( 0.5000000 0.2338710 0.7338710), wk = 0.0024691 k( 93) = ( 0.5000000 0.2419355 0.7419355), wk = 0.0024691 k( 94) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024691 k( 95) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024691 k( 96) = ( 0.4943182 0.2556818 0.7500000), wk = 0.0024691 k( 97) = ( 0.4886364 0.2613636 0.7500000), wk = 0.0024691 k( 98) = ( 0.4829545 0.2670455 0.7500000), wk = 0.0024691 k( 99) = ( 0.4772727 0.2727273 0.7500000), wk = 0.0024691 k( 100) = ( 0.4715909 0.2784091 0.7500000), wk = 0.0024691 k( 101) = ( 0.4659091 0.2840909 0.7500000), wk = 0.0024691 k( 102) = ( 0.4602273 0.2897727 0.7500000), wk = 0.0024691 k( 103) = ( 0.4545455 0.2954546 0.7500000), wk = 0.0024691 k( 104) = ( 0.4488636 0.3011364 0.7500000), wk = 0.0024691 k( 105) = ( 0.4431818 0.3068182 0.7500000), wk = 0.0024691 k( 106) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0024691 k( 107) = ( 0.4318182 0.3181818 0.7500000), wk = 0.0024691 k( 108) = ( 0.4261364 0.3238636 0.7500000), wk = 0.0024691 k( 109) = ( 0.4204545 0.3295455 0.7500000), wk = 0.0024691 k( 110) = ( 0.4147727 0.3352273 0.7500000), wk = 0.0024691 k( 111) = ( 0.4090909 0.3409091 0.7500000), wk = 0.0024691 k( 112) = ( 0.4034091 0.3465909 0.7500000), wk = 0.0024691 k( 113) = ( 0.3977273 0.3522727 0.7500000), wk = 0.0024691 k( 114) = ( 0.3920455 0.3579545 0.7500000), wk = 0.0024691 k( 115) = ( 0.3863636 0.3636364 0.7500000), wk = 0.0024691 k( 116) = ( 0.3806818 0.3693182 0.7500000), wk = 0.0024691 k( 117) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024691 k( 118) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024691 k( 119) = ( 0.3692308 0.3692308 0.7384615), wk = 0.0024691 k( 120) = ( 0.3634615 0.3634615 0.7269231), wk = 0.0024691 k( 121) = ( 0.3576923 0.3576923 0.7153846), wk = 0.0024691 k( 122) = ( 0.3519231 0.3519231 0.7038462), wk = 0.0024691 k( 123) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0024691 k( 124) = ( 0.3403846 0.3403846 0.6807692), wk = 0.0024691 k( 125) = ( 0.3346154 0.3346154 0.6692308), wk = 0.0024691 k( 126) = ( 0.3288462 0.3288462 0.6576923), wk = 0.0024691 k( 127) = ( 0.3230769 0.3230769 0.6461539), wk = 0.0024691 k( 128) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0024691 k( 129) = ( 0.3115385 0.3115385 0.6230769), wk = 0.0024691 k( 130) = ( 0.3057692 0.3057692 0.6115385), wk = 0.0024691 k( 131) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0024691 k( 132) = ( 0.2942308 0.2942308 0.5884615), wk = 0.0024691 k( 133) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0024691 k( 134) = ( 0.2826923 0.2826923 0.5653846), wk = 0.0024691 k( 135) = ( 0.2769231 0.2769231 0.5538462), wk = 0.0024691 k( 136) = ( 0.2711538 0.2711538 0.5423077), wk = 0.0024691 k( 137) = ( 0.2653846 0.2653846 0.5307692), wk = 0.0024691 k( 138) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0024691 k( 139) = ( 0.2538461 0.2538461 0.5076923), wk = 0.0024691 k( 140) = ( 0.2480769 0.2480769 0.4961539), wk = 0.0024691 k( 141) = ( 0.2423077 0.2423077 0.4846154), wk = 0.0024691 k( 142) = ( 0.2365385 0.2365385 0.4730769), wk = 0.0024691 k( 143) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0024691 k( 144) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0024691 k( 145) = ( 0.2192308 0.2192308 0.4384615), wk = 0.0024691 k( 146) = ( 0.2134615 0.2134615 0.4269231), wk = 0.0024691 k( 147) = ( 0.2076923 0.2076923 0.4153846), wk = 0.0024691 k( 148) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0024691 k( 149) = ( 0.1961538 0.1961539 0.3923077), wk = 0.0024691 k( 150) = ( 0.1903846 0.1903846 0.3807692), wk = 0.0024691 k( 151) = ( 0.1846154 0.1846154 0.3692308), wk = 0.0024691 k( 152) = ( 0.1788462 0.1788462 0.3576923), wk = 0.0024691 k( 153) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0024691 k( 154) = ( 0.1673077 0.1673077 0.3346154), wk = 0.0024691 k( 155) = ( 0.1615385 0.1615385 0.3230769), wk = 0.0024691 k( 156) = ( 0.1557692 0.1557692 0.3115385), wk = 0.0024691 k( 157) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0024691 k( 158) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0024691 k( 159) = ( 0.1384615 0.1384615 0.2769231), wk = 0.0024691 k( 160) = ( 0.1326923 0.1326923 0.2653846), wk = 0.0024691 k( 161) = ( 0.1269231 0.1269231 0.2538461), wk = 0.0024691 k( 162) = ( 0.1211538 0.1211539 0.2423077), wk = 0.0024691 k( 163) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0024691 k( 164) = ( 0.1096154 0.1096154 0.2192308), wk = 0.0024691 k( 165) = ( 0.1038461 0.1038462 0.2076923), wk = 0.0024691 k( 166) = ( 0.0980769 0.0980769 0.1961539), wk = 0.0024691 k( 167) = ( 0.0923077 0.0923077 0.1846154), wk = 0.0024691 k( 168) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0024691 k( 169) = ( 0.0807692 0.0807692 0.1615385), wk = 0.0024691 k( 170) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0024691 k( 171) = ( 0.0692308 0.0692308 0.1384615), wk = 0.0024691 k( 172) = ( 0.0634615 0.0634615 0.1269231), wk = 0.0024691 k( 173) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0024691 k( 174) = ( 0.0519231 0.0519231 0.1038462), wk = 0.0024691 k( 175) = ( 0.0461539 0.0461538 0.0923077), wk = 0.0024691 k( 176) = ( 0.0403846 0.0403846 0.0807692), wk = 0.0024691 k( 177) = ( 0.0346154 0.0346154 0.0692308), wk = 0.0024691 k( 178) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0024691 k( 179) = ( 0.0230769 0.0230769 0.0461539), wk = 0.0024691 k( 180) = ( 0.0173077 0.0173077 0.0346154), wk = 0.0024691 k( 181) = ( 0.0115385 0.0115385 0.0230769), wk = 0.0024691 k( 182) = ( 0.0057692 0.0057692 0.0115385), wk = 0.0024691 k( 183) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 185) = ( 0.0094340 0.0094340 0.0094340), wk = 0.0024691 k( 186) = ( 0.0188679 0.0188679 0.0188679), wk = 0.0024691 k( 187) = ( 0.0283019 0.0283019 0.0283019), wk = 0.0024691 k( 188) = ( 0.0377359 0.0377359 0.0377359), wk = 0.0024691 k( 189) = ( 0.0471698 0.0471698 0.0471698), wk = 0.0024691 k( 190) = ( 0.0566038 0.0566038 0.0566038), wk = 0.0024691 k( 191) = ( 0.0660377 0.0660377 0.0660377), wk = 0.0024691 k( 192) = ( 0.0754717 0.0754717 0.0754717), wk = 0.0024691 k( 193) = ( 0.0849057 0.0849057 0.0849057), wk = 0.0024691 k( 194) = ( 0.0943396 0.0943396 0.0943396), wk = 0.0024691 k( 195) = ( 0.1037736 0.1037736 0.1037736), wk = 0.0024691 k( 196) = ( 0.1132076 0.1132076 0.1132076), wk = 0.0024691 k( 197) = ( 0.1226415 0.1226415 0.1226415), wk = 0.0024691 k( 198) = ( 0.1320755 0.1320755 0.1320755), wk = 0.0024691 k( 199) = ( 0.1415094 0.1415094 0.1415094), wk = 0.0024691 k( 200) = ( 0.1509434 0.1509434 0.1509434), wk = 0.0024691 k( 201) = ( 0.1603774 0.1603774 0.1603774), wk = 0.0024691 k( 202) = ( 0.1698113 0.1698113 0.1698113), wk = 0.0024691 k( 203) = ( 0.1792453 0.1792453 0.1792453), wk = 0.0024691 k( 204) = ( 0.1886792 0.1886793 0.1886793), wk = 0.0024691 k( 205) = ( 0.1981132 0.1981132 0.1981132), wk = 0.0024691 k( 206) = ( 0.2075472 0.2075472 0.2075472), wk = 0.0024691 k( 207) = ( 0.2169811 0.2169811 0.2169811), wk = 0.0024691 k( 208) = ( 0.2264151 0.2264151 0.2264151), wk = 0.0024691 k( 209) = ( 0.2358491 0.2358491 0.2358491), wk = 0.0024691 k( 210) = ( 0.2452830 0.2452830 0.2452830), wk = 0.0024691 k( 211) = ( 0.2547170 0.2547170 0.2547170), wk = 0.0024691 k( 212) = ( 0.2641509 0.2641509 0.2641509), wk = 0.0024691 k( 213) = ( 0.2735849 0.2735849 0.2735849), wk = 0.0024691 k( 214) = ( 0.2830189 0.2830189 0.2830189), wk = 0.0024691 k( 215) = ( 0.2924528 0.2924528 0.2924528), wk = 0.0024691 k( 216) = ( 0.3018868 0.3018868 0.3018868), wk = 0.0024691 k( 217) = ( 0.3113207 0.3113208 0.3113208), wk = 0.0024691 k( 218) = ( 0.3207547 0.3207547 0.3207547), wk = 0.0024691 k( 219) = ( 0.3301887 0.3301887 0.3301887), wk = 0.0024691 k( 220) = ( 0.3396226 0.3396226 0.3396226), wk = 0.0024691 k( 221) = ( 0.3490566 0.3490566 0.3490566), wk = 0.0024691 k( 222) = ( 0.3584906 0.3584906 0.3584906), wk = 0.0024691 k( 223) = ( 0.3679245 0.3679245 0.3679245), wk = 0.0024691 k( 224) = ( 0.3773585 0.3773585 0.3773585), wk = 0.0024691 k( 225) = ( 0.3867925 0.3867925 0.3867925), wk = 0.0024691 k( 226) = ( 0.3962264 0.3962264 0.3962264), wk = 0.0024691 k( 227) = ( 0.4056604 0.4056604 0.4056604), wk = 0.0024691 k( 228) = ( 0.4150943 0.4150943 0.4150943), wk = 0.0024691 k( 229) = ( 0.4245283 0.4245283 0.4245283), wk = 0.0024691 k( 230) = ( 0.4339623 0.4339623 0.4339623), wk = 0.0024691 k( 231) = ( 0.4433962 0.4433962 0.4433962), wk = 0.0024691 k( 232) = ( 0.4528302 0.4528302 0.4528302), wk = 0.0024691 k( 233) = ( 0.4622641 0.4622641 0.4622641), wk = 0.0024691 k( 234) = ( 0.4716981 0.4716981 0.4716981), wk = 0.0024691 k( 235) = ( 0.4811321 0.4811321 0.4811321), wk = 0.0024691 k( 236) = ( 0.4905660 0.4905660 0.4905660), wk = 0.0024691 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024691 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024691 k( 239) = ( 0.5032895 0.4934211 0.5032895), wk = 0.0024691 k( 240) = ( 0.5065789 0.4868421 0.5065789), wk = 0.0024691 k( 241) = ( 0.5098684 0.4802632 0.5098684), wk = 0.0024691 k( 242) = ( 0.5131579 0.4736842 0.5131579), wk = 0.0024691 k( 243) = ( 0.5164474 0.4671053 0.5164474), wk = 0.0024691 k( 244) = ( 0.5197368 0.4605263 0.5197368), wk = 0.0024691 k( 245) = ( 0.5230263 0.4539474 0.5230263), wk = 0.0024691 k( 246) = ( 0.5263158 0.4473684 0.5263158), wk = 0.0024691 k( 247) = ( 0.5296053 0.4407895 0.5296053), wk = 0.0024691 k( 248) = ( 0.5328947 0.4342105 0.5328947), wk = 0.0024691 k( 249) = ( 0.5361842 0.4276316 0.5361842), wk = 0.0024691 k( 250) = ( 0.5394737 0.4210526 0.5394737), wk = 0.0024691 k( 251) = ( 0.5427632 0.4144737 0.5427632), wk = 0.0024691 k( 252) = ( 0.5460526 0.4078947 0.5460526), wk = 0.0024691 k( 253) = ( 0.5493421 0.4013158 0.5493421), wk = 0.0024691 k( 254) = ( 0.5526316 0.3947368 0.5526316), wk = 0.0024691 k( 255) = ( 0.5559211 0.3881579 0.5559211), wk = 0.0024691 k( 256) = ( 0.5592105 0.3815789 0.5592105), wk = 0.0024691 k( 257) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0024691 k( 258) = ( 0.5657895 0.3684211 0.5657895), wk = 0.0024691 k( 259) = ( 0.5690789 0.3618421 0.5690790), wk = 0.0024691 k( 260) = ( 0.5723684 0.3552632 0.5723684), wk = 0.0024691 k( 261) = ( 0.5756579 0.3486842 0.5756579), wk = 0.0024691 k( 262) = ( 0.5789474 0.3421053 0.5789474), wk = 0.0024691 k( 263) = ( 0.5822368 0.3355263 0.5822368), wk = 0.0024691 k( 264) = ( 0.5855263 0.3289474 0.5855263), wk = 0.0024691 k( 265) = ( 0.5888158 0.3223684 0.5888158), wk = 0.0024691 k( 266) = ( 0.5921053 0.3157895 0.5921053), wk = 0.0024691 k( 267) = ( 0.5953947 0.3092105 0.5953947), wk = 0.0024691 k( 268) = ( 0.5986842 0.3026316 0.5986842), wk = 0.0024691 k( 269) = ( 0.6019737 0.2960526 0.6019737), wk = 0.0024691 k( 270) = ( 0.6052632 0.2894737 0.6052632), wk = 0.0024691 k( 271) = ( 0.6085526 0.2828947 0.6085526), wk = 0.0024691 k( 272) = ( 0.6118421 0.2763158 0.6118421), wk = 0.0024691 k( 273) = ( 0.6151316 0.2697368 0.6151316), wk = 0.0024691 k( 274) = ( 0.6184211 0.2631579 0.6184211), wk = 0.0024691 k( 275) = ( 0.6217105 0.2565789 0.6217105), wk = 0.0024691 k( 276) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024691 k( 277) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024691 k( 278) = ( 0.6193182 0.2500000 0.6306818), wk = 0.0024691 k( 279) = ( 0.6136364 0.2500000 0.6363636), wk = 0.0024691 k( 280) = ( 0.6079545 0.2500000 0.6420455), wk = 0.0024691 k( 281) = ( 0.6022727 0.2500000 0.6477273), wk = 0.0024691 k( 282) = ( 0.5965909 0.2500000 0.6534091), wk = 0.0024691 k( 283) = ( 0.5909091 0.2500000 0.6590909), wk = 0.0024691 k( 284) = ( 0.5852273 0.2500000 0.6647727), wk = 0.0024691 k( 285) = ( 0.5795455 0.2500000 0.6704546), wk = 0.0024691 k( 286) = ( 0.5738636 0.2500000 0.6761364), wk = 0.0024691 k( 287) = ( 0.5681818 0.2500000 0.6818182), wk = 0.0024691 k( 288) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0024691 k( 289) = ( 0.5568182 0.2500000 0.6931818), wk = 0.0024691 k( 290) = ( 0.5511364 0.2500000 0.6988636), wk = 0.0024691 k( 291) = ( 0.5454545 0.2500000 0.7045455), wk = 0.0024691 k( 292) = ( 0.5397727 0.2500000 0.7102273), wk = 0.0024691 k( 293) = ( 0.5340909 0.2500000 0.7159091), wk = 0.0024691 k( 294) = ( 0.5284091 0.2500000 0.7215909), wk = 0.0024691 k( 295) = ( 0.5227273 0.2500000 0.7272727), wk = 0.0024691 k( 296) = ( 0.5170455 0.2500000 0.7329546), wk = 0.0024691 k( 297) = ( 0.5113636 0.2500000 0.7386364), wk = 0.0024691 k( 298) = ( 0.5056818 0.2500000 0.7443182), wk = 0.0024691 k( 299) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024691 k( 300) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0024691 k( 301) = ( 0.5000000 0.2558140 0.7441861), wk = 0.0024691 k( 302) = ( 0.5000000 0.2616279 0.7383721), wk = 0.0024691 k( 303) = ( 0.5000000 0.2674419 0.7325581), wk = 0.0024691 k( 304) = ( 0.5000000 0.2732558 0.7267442), wk = 0.0024691 k( 305) = ( 0.5000000 0.2790698 0.7209302), wk = 0.0024691 k( 306) = ( 0.5000000 0.2848837 0.7151163), wk = 0.0024691 k( 307) = ( 0.5000000 0.2906977 0.7093023), wk = 0.0024691 k( 308) = ( 0.5000000 0.2965116 0.7034884), wk = 0.0024691 k( 309) = ( 0.5000000 0.3023256 0.6976744), wk = 0.0024691 k( 310) = ( 0.5000000 0.3081395 0.6918605), wk = 0.0024691 k( 311) = ( 0.5000000 0.3139535 0.6860465), wk = 0.0024691 k( 312) = ( 0.5000000 0.3197674 0.6802326), wk = 0.0024691 k( 313) = ( 0.5000000 0.3255814 0.6744186), wk = 0.0024691 k( 314) = ( 0.5000000 0.3313953 0.6686047), wk = 0.0024691 k( 315) = ( 0.5000000 0.3372093 0.6627907), wk = 0.0024691 k( 316) = ( 0.5000000 0.3430233 0.6569767), wk = 0.0024691 k( 317) = ( 0.5000000 0.3488372 0.6511628), wk = 0.0024691 k( 318) = ( 0.5000000 0.3546512 0.6453488), wk = 0.0024691 k( 319) = ( 0.5000000 0.3604651 0.6395349), wk = 0.0024691 k( 320) = ( 0.5000000 0.3662791 0.6337209), wk = 0.0024691 k( 321) = ( 0.5000000 0.3720930 0.6279070), wk = 0.0024691 k( 322) = ( 0.5000000 0.3779070 0.6220930), wk = 0.0024691 k( 323) = ( 0.5000000 0.3837209 0.6162791), wk = 0.0024691 k( 324) = ( 0.5000000 0.3895349 0.6104651), wk = 0.0024691 k( 325) = ( 0.5000000 0.3953488 0.6046512), wk = 0.0024691 k( 326) = ( 0.5000000 0.4011628 0.5988372), wk = 0.0024691 k( 327) = ( 0.5000000 0.4069767 0.5930233), wk = 0.0024691 k( 328) = ( 0.5000000 0.4127907 0.5872093), wk = 0.0024691 k( 329) = ( 0.5000000 0.4186047 0.5813954), wk = 0.0024691 k( 330) = ( 0.5000000 0.4244186 0.5755814), wk = 0.0024691 k( 331) = ( 0.5000000 0.4302326 0.5697674), wk = 0.0024691 k( 332) = ( 0.5000000 0.4360465 0.5639535), wk = 0.0024691 k( 333) = ( 0.5000000 0.4418605 0.5581395), wk = 0.0024691 k( 334) = ( 0.5000000 0.4476744 0.5523256), wk = 0.0024691 k( 335) = ( 0.5000000 0.4534884 0.5465116), wk = 0.0024691 k( 336) = ( 0.5000000 0.4593023 0.5406977), wk = 0.0024691 k( 337) = ( 0.5000000 0.4651163 0.5348837), wk = 0.0024691 k( 338) = ( 0.5000000 0.4709302 0.5290698), wk = 0.0024691 k( 339) = ( 0.5000000 0.4767442 0.5232558), wk = 0.0024691 k( 340) = ( 0.5000000 0.4825581 0.5174419), wk = 0.0024691 k( 341) = ( 0.5000000 0.4883721 0.5116279), wk = 0.0024691 k( 342) = ( 0.5000000 0.4941861 0.5058140), wk = 0.0024691 k( 343) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024691 k( 344) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024691 k( 345) = ( 0.4967105 0.4967105 0.5065790), wk = 0.0024691 k( 346) = ( 0.4934211 0.4934211 0.5131579), wk = 0.0024691 k( 347) = ( 0.4901316 0.4901316 0.5197368), wk = 0.0024691 k( 348) = ( 0.4868421 0.4868421 0.5263158), wk = 0.0024691 k( 349) = ( 0.4835526 0.4835526 0.5328947), wk = 0.0024691 k( 350) = ( 0.4802632 0.4802632 0.5394737), wk = 0.0024691 k( 351) = ( 0.4769737 0.4769737 0.5460526), wk = 0.0024691 k( 352) = ( 0.4736842 0.4736842 0.5526316), wk = 0.0024691 k( 353) = ( 0.4703947 0.4703947 0.5592105), wk = 0.0024691 k( 354) = ( 0.4671053 0.4671053 0.5657895), wk = 0.0024691 k( 355) = ( 0.4638158 0.4638158 0.5723684), wk = 0.0024691 k( 356) = ( 0.4605263 0.4605263 0.5789474), wk = 0.0024691 k( 357) = ( 0.4572368 0.4572368 0.5855263), wk = 0.0024691 k( 358) = ( 0.4539474 0.4539474 0.5921053), wk = 0.0024691 k( 359) = ( 0.4506579 0.4506579 0.5986842), wk = 0.0024691 k( 360) = ( 0.4473684 0.4473684 0.6052632), wk = 0.0024691 k( 361) = ( 0.4440789 0.4440789 0.6118421), wk = 0.0024691 k( 362) = ( 0.4407895 0.4407895 0.6184211), wk = 0.0024691 k( 363) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0024691 k( 364) = ( 0.4342105 0.4342105 0.6315790), wk = 0.0024691 k( 365) = ( 0.4309211 0.4309211 0.6381579), wk = 0.0024691 k( 366) = ( 0.4276316 0.4276316 0.6447368), wk = 0.0024691 k( 367) = ( 0.4243421 0.4243421 0.6513158), wk = 0.0024691 k( 368) = ( 0.4210526 0.4210526 0.6578947), wk = 0.0024691 k( 369) = ( 0.4177632 0.4177632 0.6644737), wk = 0.0024691 k( 370) = ( 0.4144737 0.4144737 0.6710526), wk = 0.0024691 k( 371) = ( 0.4111842 0.4111842 0.6776316), wk = 0.0024691 k( 372) = ( 0.4078947 0.4078947 0.6842105), wk = 0.0024691 k( 373) = ( 0.4046053 0.4046053 0.6907895), wk = 0.0024691 k( 374) = ( 0.4013158 0.4013158 0.6973684), wk = 0.0024691 k( 375) = ( 0.3980263 0.3980263 0.7039474), wk = 0.0024691 k( 376) = ( 0.3947368 0.3947368 0.7105263), wk = 0.0024691 k( 377) = ( 0.3914474 0.3914474 0.7171053), wk = 0.0024691 k( 378) = ( 0.3881579 0.3881579 0.7236842), wk = 0.0024691 k( 379) = ( 0.3848684 0.3848684 0.7302632), wk = 0.0024691 k( 380) = ( 0.3815789 0.3815790 0.7368421), wk = 0.0024691 k( 381) = ( 0.3782895 0.3782895 0.7434211), wk = 0.0024691 k( 382) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0024691 k( 383) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0024691 k( 384) = ( 0.6193182 0.2386364 0.6193182), wk = 0.0024691 k( 385) = ( 0.6136364 0.2272727 0.6136364), wk = 0.0024691 k( 386) = ( 0.6079545 0.2159091 0.6079546), wk = 0.0024691 k( 387) = ( 0.6022727 0.2045455 0.6022727), wk = 0.0024691 k( 388) = ( 0.5965909 0.1931818 0.5965909), wk = 0.0024691 k( 389) = ( 0.5909091 0.1818182 0.5909091), wk = 0.0024691 k( 390) = ( 0.5852273 0.1704545 0.5852273), wk = 0.0024691 k( 391) = ( 0.5795455 0.1590909 0.5795455), wk = 0.0024691 k( 392) = ( 0.5738636 0.1477273 0.5738636), wk = 0.0024691 k( 393) = ( 0.5681818 0.1363636 0.5681818), wk = 0.0024691 k( 394) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0024691 k( 395) = ( 0.5568182 0.1136364 0.5568182), wk = 0.0024691 k( 396) = ( 0.5511364 0.1022727 0.5511364), wk = 0.0024691 k( 397) = ( 0.5454545 0.0909091 0.5454546), wk = 0.0024691 k( 398) = ( 0.5397727 0.0795454 0.5397727), wk = 0.0024691 k( 399) = ( 0.5340909 0.0681818 0.5340909), wk = 0.0024691 k( 400) = ( 0.5284091 0.0568182 0.5284091), wk = 0.0024691 k( 401) = ( 0.5227273 0.0454545 0.5227273), wk = 0.0024691 k( 402) = ( 0.5170455 0.0340909 0.5170455), wk = 0.0024691 k( 403) = ( 0.5113636 0.0227273 0.5113636), wk = 0.0024691 k( 404) = ( 0.5056818 0.0113636 0.5056818), wk = 0.0024691 k( 405) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0024691 Dense grid: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 24) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 54, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./YN.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.1 secs Computing kpt #: 2 total cpu time spent up to now is 41.5 secs Computing kpt #: 3 total cpu time spent up to now is 41.9 secs Computing kpt #: 4 total cpu time spent up to now is 42.3 secs Computing kpt #: 5 total cpu time spent up to now is 42.6 secs Computing kpt #: 6 total cpu time spent up to now is 43.0 secs Computing kpt #: 7 total cpu time spent up to now is 43.4 secs Computing kpt #: 8 total cpu time spent up to now is 43.8 secs Computing kpt #: 9 total cpu time spent up to now is 44.1 secs Computing kpt #: 10 total cpu time spent up to now is 44.5 secs Computing kpt #: 11 total cpu time spent up to now is 44.8 secs Computing kpt #: 12 total cpu time spent up to now is 45.2 secs Computing kpt #: 13 total cpu time spent up to now is 45.5 secs Computing kpt #: 14 total cpu time spent up to now is 45.9 secs Computing kpt #: 15 total cpu time spent up to now is 46.2 secs Computing kpt #: 16 total cpu time spent up to now is 46.6 secs Computing kpt #: 17 total cpu time spent up to now is 46.9 secs Computing kpt #: 18 total cpu time spent up to now is 47.4 secs Computing kpt #: 19 total cpu time spent up to now is 47.8 secs Computing kpt #: 20 total cpu time spent up to now is 48.2 secs Computing kpt #: 21 total cpu time spent up to now is 48.5 secs Computing kpt #: 22 total cpu time spent up to now is 49.0 secs Computing kpt #: 23 total cpu time spent up to now is 49.6 secs Computing kpt #: 24 total cpu time spent up to now is 50.3 secs Computing kpt #: 25 total cpu time spent up to now is 51.1 secs Computing kpt #: 26 total cpu time spent up to now is 51.5 secs Computing kpt #: 27 total cpu time spent up to now is 52.0 secs Computing kpt #: 28 total cpu time spent up to now is 52.4 secs Computing kpt #: 29 total cpu time spent up to now is 52.9 secs Computing kpt #: 30 total cpu time spent up to now is 53.3 secs Computing kpt #: 31 total cpu time spent up to now is 53.7 secs Computing kpt #: 32 total cpu time spent up to now is 54.1 secs Computing kpt #: 33 total cpu time spent up to now is 54.5 secs Computing kpt #: 34 total cpu time spent up to now is 54.9 secs Computing kpt #: 35 total cpu time spent up to now is 55.4 secs Computing kpt #: 36 total cpu time spent up to now is 55.7 secs Computing kpt #: 37 total cpu time spent up to now is 56.0 secs Computing kpt #: 38 total cpu time spent up to now is 56.4 secs Computing kpt #: 39 total cpu time spent up to now is 56.8 secs Computing kpt #: 40 total cpu time spent up to now is 57.2 secs Computing kpt #: 41 total cpu time spent up to now is 57.6 secs Computing kpt #: 42 total cpu time spent up to now is 57.9 secs Computing kpt #: 43 total cpu time spent up to now is 58.3 secs Computing kpt #: 44 total cpu time spent up to now is 58.7 secs Computing kpt #: 45 total cpu time spent up to now is 59.3 secs Computing kpt #: 46 total cpu time spent up to now is 59.6 secs Computing kpt #: 47 total cpu time spent up to now is 60.1 secs Computing kpt #: 48 total cpu time spent up to now is 60.4 secs Computing kpt #: 49 total cpu time spent up to now is 60.7 secs Computing kpt #: 50 total cpu time spent up to now is 61.0 secs Computing kpt #: 51 total cpu time spent up to now is 61.4 secs Computing kpt #: 52 total cpu time spent up to now is 61.7 secs Computing kpt #: 53 total cpu time spent up to now is 62.1 secs Computing kpt #: 54 total cpu time spent up to now is 62.5 secs Computing kpt #: 55 total cpu time spent up to now is 62.9 secs Computing kpt #: 56 total cpu time spent up to now is 63.3 secs Computing kpt #: 57 total cpu time spent up to now is 63.8 secs Computing kpt #: 58 total cpu time spent up to now is 64.3 secs Computing kpt #: 59 total cpu time spent up to now is 64.8 secs Computing kpt #: 60 total cpu time spent up to now is 65.2 secs Computing kpt #: 61 total cpu time spent up to now is 65.6 secs Computing kpt #: 62 total cpu time spent up to now is 66.2 secs Computing kpt #: 63 total cpu time spent up to now is 66.9 secs Computing kpt #: 64 total cpu time spent up to now is 67.8 secs Computing kpt #: 65 total cpu time spent up to now is 68.3 secs Computing kpt #: 66 total cpu time spent up to now is 69.0 secs Computing kpt #: 67 total cpu time spent up to now is 69.5 secs Computing kpt #: 68 total cpu time spent up to now is 69.8 secs Computing kpt #: 69 total cpu time spent up to now is 70.1 secs Computing kpt #: 70 total cpu time spent up to now is 70.4 secs Computing kpt #: 71 total cpu time spent up to now is 70.7 secs Computing kpt #: 72 total cpu time spent up to now is 70.9 secs Computing kpt #: 73 total cpu time spent up to now is 71.2 secs Computing kpt #: 74 total cpu time spent up to now is 71.5 secs Computing kpt #: 75 total cpu time spent up to now is 71.7 secs Computing kpt #: 76 total cpu time spent up to now is 72.0 secs Computing kpt #: 77 total cpu time spent up to now is 72.2 secs Computing kpt #: 78 total cpu time spent up to now is 72.6 secs Computing kpt #: 79 total cpu time spent up to now is 72.9 secs Computing kpt #: 80 total cpu time spent up to now is 73.2 secs Computing kpt #: 81 total cpu time spent up to now is 73.5 secs Computing kpt #: 82 total cpu time spent up to now is 73.8 secs Computing kpt #: 83 total cpu time spent up to now is 74.1 secs Computing kpt #: 84 total cpu time spent up to now is 74.4 secs Computing kpt #: 85 total cpu time spent up to now is 74.7 secs Computing kpt #: 86 total cpu time spent up to now is 75.0 secs Computing kpt #: 87 total cpu time spent up to now is 75.3 secs Computing kpt #: 88 total cpu time spent up to now is 75.6 secs Computing kpt #: 89 total cpu time spent up to now is 76.0 secs Computing kpt #: 90 total cpu time spent up to now is 76.4 secs Computing kpt #: 91 total cpu time spent up to now is 76.6 secs Computing kpt #: 92 total cpu time spent up to now is 77.0 secs Computing kpt #: 93 total cpu time spent up to now is 77.4 secs Computing kpt #: 94 total cpu time spent up to now is 77.6 secs Computing kpt #: 95 total cpu time spent up to now is 77.9 secs Computing kpt #: 96 total cpu time spent up to now is 78.1 secs Computing kpt #: 97 total cpu time spent up to now is 78.3 secs Computing kpt #: 98 total cpu time spent up to now is 78.6 secs Computing kpt #: 99 total cpu time spent up to now is 78.8 secs Computing kpt #: 100 total cpu time spent up to now is 79.1 secs Computing kpt #: 101 total cpu time spent up to now is 79.4 secs Computing kpt #: 102 total cpu time spent up to now is 79.6 secs Computing kpt #: 103 total cpu time spent up to now is 79.9 secs Computing kpt #: 104 total cpu time spent up to now is 80.2 secs Computing kpt #: 105 total cpu time spent up to now is 80.5 secs Computing kpt #: 106 total cpu time spent up to now is 80.8 secs Computing kpt #: 107 total cpu time spent up to now is 81.1 secs Computing kpt #: 108 total cpu time spent up to now is 81.4 secs Computing kpt #: 109 total cpu time spent up to now is 81.6 secs Computing kpt #: 110 total cpu time spent up to now is 82.0 secs Computing kpt #: 111 total cpu time spent up to now is 82.3 secs Computing kpt #: 112 total cpu time spent up to now is 82.6 secs Computing kpt #: 113 total cpu time spent up to now is 82.9 secs Computing kpt #: 114 total cpu time spent up to now is 83.2 secs Computing kpt #: 115 total cpu time spent up to now is 83.5 secs Computing kpt #: 116 total cpu time spent up to now is 83.9 secs Computing kpt #: 117 total cpu time spent up to now is 84.2 secs Computing kpt #: 118 total cpu time spent up to now is 84.5 secs Computing kpt #: 119 total cpu time spent up to now is 85.1 secs Computing kpt #: 120 total cpu time spent up to now is 85.8 secs Computing kpt #: 121 total cpu time spent up to now is 86.3 secs Computing kpt #: 122 total cpu time spent up to now is 86.8 secs Computing kpt #: 123 total cpu time spent up to now is 87.4 secs Computing kpt #: 124 total cpu time spent up to now is 88.2 secs Computing kpt #: 125 total cpu time spent up to now is 88.8 secs Computing kpt #: 126 total cpu time spent up to now is 89.3 secs Computing kpt #: 127 total cpu time spent up to now is 89.9 secs Computing kpt #: 128 total cpu time spent up to now is 90.2 secs Computing kpt #: 129 total cpu time spent up to now is 90.6 secs Computing kpt #: 130 total cpu time spent up to now is 91.0 secs Computing kpt #: 131 total cpu time spent up to now is 91.3 secs Computing kpt #: 132 total cpu time spent up to now is 92.0 secs Computing kpt #: 133 total cpu time spent up to now is 92.3 secs Computing kpt #: 134 total cpu time spent up to now is 92.8 secs Computing kpt #: 135 total cpu time spent up to now is 93.2 secs Computing kpt #: 136 total cpu time spent up to now is 93.5 secs Computing kpt #: 137 total cpu time spent up to now is 94.1 secs Computing kpt #: 138 total cpu time spent up to now is 94.5 secs Computing kpt #: 139 total cpu time spent up to now is 94.8 secs Computing kpt #: 140 total cpu time spent up to now is 95.2 secs Computing kpt #: 141 total cpu time spent up to now is 95.5 secs Computing kpt #: 142 total cpu time spent up to now is 95.8 secs Computing kpt #: 143 total cpu time spent up to now is 96.0 secs Computing kpt #: 144 total cpu time spent up to now is 96.3 secs Computing kpt #: 145 total cpu time spent up to now is 96.5 secs Computing kpt #: 146 total cpu time spent up to now is 96.8 secs Computing kpt #: 147 total cpu time spent up to now is 97.0 secs Computing kpt #: 148 total cpu time spent up to now is 97.2 secs Computing kpt #: 149 total cpu time spent up to now is 97.5 secs Computing kpt #: 150 total cpu time spent up to now is 97.8 secs Computing kpt #: 151 total cpu time spent up to now is 98.1 secs Computing kpt #: 152 total cpu time spent up to now is 98.4 secs Computing kpt #: 153 total cpu time spent up to now is 98.7 secs Computing kpt #: 154 total cpu time spent up to now is 99.0 secs Computing kpt #: 155 total cpu time spent up to now is 99.4 secs Computing kpt #: 156 total cpu time spent up to now is 99.8 secs Computing kpt #: 157 total cpu time spent up to now is 100.2 secs Computing kpt #: 158 total cpu time spent up to now is 100.7 secs Computing kpt #: 159 total cpu time spent up to now is 101.3 secs Computing kpt #: 160 total cpu time spent up to now is 101.7 secs Computing kpt #: 161 total cpu time spent up to now is 102.0 secs Computing kpt #: 162 total cpu time spent up to now is 102.3 secs Computing kpt #: 163 total cpu time spent up to now is 102.7 secs Computing kpt #: 164 total cpu time spent up to now is 103.2 secs Computing kpt #: 165 total cpu time spent up to now is 103.7 secs Computing kpt #: 166 total cpu time spent up to now is 104.7 secs Computing kpt #: 167 total cpu time spent up to now is 105.4 secs Computing kpt #: 168 total cpu time spent up to now is 106.3 secs Computing kpt #: 169 total cpu time spent up to now is 107.0 secs Computing kpt #: 170 total cpu time spent up to now is 107.6 secs Computing kpt #: 171 total cpu time spent up to now is 107.9 secs Computing kpt #: 172 total cpu time spent up to now is 108.3 secs Computing kpt #: 173 total cpu time spent up to now is 108.6 secs Computing kpt #: 174 total cpu time spent up to now is 109.0 secs Computing kpt #: 175 total cpu time spent up to now is 109.3 secs Computing kpt #: 176 total cpu time spent up to now is 109.7 secs Computing kpt #: 177 total cpu time spent up to now is 110.2 secs Computing kpt #: 178 total cpu time spent up to now is 110.6 secs Computing kpt #: 179 total cpu time spent up to now is 111.0 secs Computing kpt #: 180 total cpu time spent up to now is 112.3 secs Computing kpt #: 181 total cpu time spent up to now is 113.0 secs Computing kpt #: 182 total cpu time spent up to now is 113.7 secs Computing kpt #: 183 total cpu time spent up to now is 114.0 secs Computing kpt #: 184 total cpu time spent up to now is 114.4 secs Computing kpt #: 185 total cpu time spent up to now is 114.8 secs Computing kpt #: 186 total cpu time spent up to now is 115.4 secs Computing kpt #: 187 total cpu time spent up to now is 116.0 secs Computing kpt #: 188 total cpu time spent up to now is 116.6 secs Computing kpt #: 189 total cpu time spent up to now is 117.1 secs Computing kpt #: 190 total cpu time spent up to now is 117.7 secs Computing kpt #: 191 total cpu time spent up to now is 118.1 secs Computing kpt #: 192 total cpu time spent up to now is 118.5 secs Computing kpt #: 193 total cpu time spent up to now is 118.8 secs Computing kpt #: 194 total cpu time spent up to now is 119.1 secs Computing kpt #: 195 total cpu time spent up to now is 119.3 secs Computing kpt #: 196 total cpu time spent up to now is 119.8 secs Computing kpt #: 197 total cpu time spent up to now is 120.0 secs Computing kpt #: 198 total cpu time spent up to now is 120.2 secs Computing kpt #: 199 total cpu time spent up to now is 120.5 secs Computing kpt #: 200 total cpu time spent up to now is 120.7 secs Computing kpt #: 201 total cpu time spent up to now is 120.9 secs Computing kpt #: 202 total cpu time spent up to now is 121.2 secs Computing kpt #: 203 total cpu time spent up to now is 121.9 secs Computing kpt #: 204 total cpu time spent up to now is 122.2 secs Computing kpt #: 205 total cpu time spent up to now is 122.4 secs Computing kpt #: 206 total cpu time spent up to now is 122.6 secs Computing kpt #: 207 total cpu time spent up to now is 122.8 secs Computing kpt #: 208 total cpu time spent up to now is 123.1 secs Computing kpt #: 209 total cpu time spent up to now is 123.3 secs Computing kpt #: 210 total cpu time spent up to now is 123.5 secs Computing kpt #: 211 total cpu time spent up to now is 124.0 secs Computing kpt #: 212 total cpu time spent up to now is 124.2 secs Computing kpt #: 213 total cpu time spent up to now is 124.4 secs Computing kpt #: 214 total cpu time spent up to now is 124.6 secs Computing kpt #: 215 total cpu time spent up to now is 124.8 secs Computing kpt #: 216 total cpu time spent up to now is 125.1 secs Computing kpt #: 217 total cpu time spent up to now is 125.3 secs Computing kpt #: 218 total cpu time spent up to now is 125.6 secs Computing kpt #: 219 total cpu time spent up to now is 126.1 secs Computing kpt #: 220 total cpu time spent up to now is 126.9 secs Computing kpt #: 221 total cpu time spent up to now is 127.5 secs Computing kpt #: 222 total cpu time spent up to now is 127.8 secs Computing kpt #: 223 total cpu time spent up to now is 128.3 secs Computing kpt #: 224 total cpu time spent up to now is 128.5 secs Computing kpt #: 225 total cpu time spent up to now is 128.8 secs Computing kpt #: 226 total cpu time spent up to now is 129.1 secs Computing kpt #: 227 total cpu time spent up to now is 129.3 secs Computing kpt #: 228 total cpu time spent up to now is 129.8 secs Computing kpt #: 229 total cpu time spent up to now is 130.1 secs Computing kpt #: 230 total cpu time spent up to now is 130.3 secs Computing kpt #: 231 total cpu time spent up to now is 130.6 secs Computing kpt #: 232 total cpu time spent up to now is 130.8 secs Computing kpt #: 233 total cpu time spent up to now is 131.1 secs Computing kpt #: 234 total cpu time spent up to now is 131.9 secs Computing kpt #: 235 total cpu time spent up to now is 132.3 secs Computing kpt #: 236 total cpu time spent up to now is 132.6 secs Computing kpt #: 237 total cpu time spent up to now is 133.1 secs Computing kpt #: 238 total cpu time spent up to now is 133.5 secs Computing kpt #: 239 total cpu time spent up to now is 134.0 secs Computing kpt #: 240 total cpu time spent up to now is 134.3 secs Computing kpt #: 241 total cpu time spent up to now is 134.6 secs Computing kpt #: 242 total cpu time spent up to now is 134.9 secs Computing kpt #: 243 total cpu time spent up to now is 135.2 secs Computing kpt #: 244 total cpu time spent up to now is 135.5 secs Computing kpt #: 245 total cpu time spent up to now is 135.8 secs Computing kpt #: 246 total cpu time spent up to now is 136.2 secs Computing kpt #: 247 total cpu time spent up to now is 136.6 secs Computing kpt #: 248 total cpu time spent up to now is 136.9 secs Computing kpt #: 249 total cpu time spent up to now is 137.2 secs Computing kpt #: 250 total cpu time spent up to now is 137.5 secs Computing kpt #: 251 total cpu time spent up to now is 137.9 secs Computing kpt #: 252 total cpu time spent up to now is 138.2 secs Computing kpt #: 253 total cpu time spent up to now is 138.5 secs Computing kpt #: 254 total cpu time spent up to now is 138.9 secs Computing kpt #: 255 total cpu time spent up to now is 139.2 secs Computing kpt #: 256 total cpu time spent up to now is 139.5 secs Computing kpt #: 257 total cpu time spent up to now is 139.9 secs Computing kpt #: 258 total cpu time spent up to now is 140.2 secs Computing kpt #: 259 total cpu time spent up to now is 140.6 secs Computing kpt #: 260 total cpu time spent up to now is 141.1 secs Computing kpt #: 261 total cpu time spent up to now is 141.7 secs Computing kpt #: 262 total cpu time spent up to now is 142.5 secs Computing kpt #: 263 total cpu time spent up to now is 142.8 secs Computing kpt #: 264 total cpu time spent up to now is 143.2 secs Computing kpt #: 265 total cpu time spent up to now is 143.8 secs Computing kpt #: 266 total cpu time spent up to now is 144.3 secs Computing kpt #: 267 total cpu time spent up to now is 144.7 secs Computing kpt #: 268 total cpu time spent up to now is 145.5 secs Computing kpt #: 269 total cpu time spent up to now is 146.1 secs Computing kpt #: 270 total cpu time spent up to now is 146.7 secs Computing kpt #: 271 total cpu time spent up to now is 147.1 secs Computing kpt #: 272 total cpu time spent up to now is 147.9 secs Computing kpt #: 273 total cpu time spent up to now is 148.2 secs Computing kpt #: 274 total cpu time spent up to now is 148.8 secs Computing kpt #: 275 total cpu time spent up to now is 149.2 secs Computing kpt #: 276 total cpu time spent up to now is 149.6 secs Computing kpt #: 277 total cpu time spent up to now is 150.5 secs Computing kpt #: 278 total cpu time spent up to now is 151.3 secs Computing kpt #: 279 total cpu time spent up to now is 151.6 secs Computing kpt #: 280 total cpu time spent up to now is 152.2 secs Computing kpt #: 281 total cpu time spent up to now is 152.7 secs Computing kpt #: 282 total cpu time spent up to now is 153.1 secs Computing kpt #: 283 total cpu time spent up to now is 153.4 secs Computing kpt #: 284 total cpu time spent up to now is 153.6 secs Computing kpt #: 285 total cpu time spent up to now is 153.9 secs Computing kpt #: 286 total cpu time spent up to now is 154.1 secs Computing kpt #: 287 total cpu time spent up to now is 154.4 secs Computing kpt #: 288 total cpu time spent up to now is 154.6 secs Computing kpt #: 289 total cpu time spent up to now is 154.8 secs Computing kpt #: 290 total cpu time spent up to now is 155.2 secs Computing kpt #: 291 total cpu time spent up to now is 155.7 secs Computing kpt #: 292 total cpu time spent up to now is 156.2 secs Computing kpt #: 293 total cpu time spent up to now is 156.5 secs Computing kpt #: 294 total cpu time spent up to now is 156.9 secs Computing kpt #: 295 total cpu time spent up to now is 157.3 secs Computing kpt #: 296 total cpu time spent up to now is 157.7 secs Computing kpt #: 297 total cpu time spent up to now is 158.0 secs Computing kpt #: 298 total cpu time spent up to now is 158.2 secs Computing kpt #: 299 total cpu time spent up to now is 158.5 secs Computing kpt #: 300 total cpu time spent up to now is 158.9 secs Computing kpt #: 301 total cpu time spent up to now is 159.3 secs Computing kpt #: 302 total cpu time spent up to now is 159.6 secs Computing kpt #: 303 total cpu time spent up to now is 159.8 secs Computing kpt #: 304 total cpu time spent up to now is 160.1 secs Computing kpt #: 305 total cpu time spent up to now is 160.4 secs Computing kpt #: 306 total cpu time spent up to now is 160.8 secs Computing kpt #: 307 total cpu time spent up to now is 161.0 secs Computing kpt #: 308 total cpu time spent up to now is 161.3 secs Computing kpt #: 309 total cpu time spent up to now is 161.6 secs Computing kpt #: 310 total cpu time spent up to now is 161.9 secs Computing kpt #: 311 total cpu time spent up to now is 162.1 secs Computing kpt #: 312 total cpu time spent up to now is 162.4 secs Computing kpt #: 313 total cpu time spent up to now is 162.7 secs Computing kpt #: 314 total cpu time spent up to now is 163.0 secs Computing kpt #: 315 total cpu time spent up to now is 163.3 secs Computing kpt #: 316 total cpu time spent up to now is 163.6 secs Computing kpt #: 317 total cpu time spent up to now is 164.0 secs Computing kpt #: 318 total cpu time spent up to now is 164.4 secs Computing kpt #: 319 total cpu time spent up to now is 165.2 secs Computing kpt #: 320 total cpu time spent up to now is 165.7 secs Computing kpt #: 321 total cpu time spent up to now is 166.3 secs Computing kpt #: 322 total cpu time spent up to now is 167.0 secs Computing kpt #: 323 total cpu time spent up to now is 167.5 secs Computing kpt #: 324 total cpu time spent up to now is 167.9 secs Computing kpt #: 325 total cpu time spent up to now is 168.3 secs Computing kpt #: 326 total cpu time spent up to now is 168.7 secs Computing kpt #: 327 total cpu time spent up to now is 169.1 secs Computing kpt #: 328 total cpu time spent up to now is 169.6 secs Computing kpt #: 329 total cpu time spent up to now is 170.0 secs Computing kpt #: 330 total cpu time spent up to now is 170.4 secs Computing kpt #: 331 total cpu time spent up to now is 170.9 secs Computing kpt #: 332 total cpu time spent up to now is 171.6 secs Computing kpt #: 333 total cpu time spent up to now is 172.3 secs Computing kpt #: 334 total cpu time spent up to now is 172.6 secs Computing kpt #: 335 total cpu time spent up to now is 172.9 secs Computing kpt #: 336 total cpu time spent up to now is 173.1 secs Computing kpt #: 337 total cpu time spent up to now is 173.4 secs Computing kpt #: 338 total cpu time spent up to now is 173.7 secs Computing kpt #: 339 total cpu time spent up to now is 174.0 secs Computing kpt #: 340 total cpu time spent up to now is 174.2 secs Computing kpt #: 341 total cpu time spent up to now is 174.5 secs Computing kpt #: 342 total cpu time spent up to now is 174.7 secs Computing kpt #: 343 total cpu time spent up to now is 175.0 secs Computing kpt #: 344 total cpu time spent up to now is 175.5 secs Computing kpt #: 345 total cpu time spent up to now is 175.9 secs Computing kpt #: 346 total cpu time spent up to now is 176.2 secs Computing kpt #: 347 total cpu time spent up to now is 176.5 secs Computing kpt #: 348 total cpu time spent up to now is 176.9 secs Computing kpt #: 349 total cpu time spent up to now is 177.2 secs Computing kpt #: 350 total cpu time spent up to now is 177.7 secs Computing kpt #: 351 total cpu time spent up to now is 178.0 secs Computing kpt #: 352 total cpu time spent up to now is 178.6 secs Computing kpt #: 353 total cpu time spent up to now is 179.2 secs Computing kpt #: 354 total cpu time spent up to now is 179.7 secs Computing kpt #: 355 total cpu time spent up to now is 180.0 secs Computing kpt #: 356 total cpu time spent up to now is 180.5 secs Computing kpt #: 357 total cpu time spent up to now is 181.0 secs Computing kpt #: 358 total cpu time spent up to now is 181.4 secs Computing kpt #: 359 total cpu time spent up to now is 181.8 secs Computing kpt #: 360 total cpu time spent up to now is 182.2 secs Computing kpt #: 361 total cpu time spent up to now is 182.5 secs Computing kpt #: 362 total cpu time spent up to now is 182.9 secs Computing kpt #: 363 total cpu time spent up to now is 183.2 secs Computing kpt #: 364 total cpu time spent up to now is 183.6 secs Computing kpt #: 365 total cpu time spent up to now is 183.9 secs Computing kpt #: 366 total cpu time spent up to now is 184.3 secs Computing kpt #: 367 total cpu time spent up to now is 184.6 secs Computing kpt #: 368 total cpu time spent up to now is 185.0 secs Computing kpt #: 369 total cpu time spent up to now is 185.5 secs Computing kpt #: 370 total cpu time spent up to now is 185.9 secs Computing kpt #: 371 total cpu time spent up to now is 186.3 secs Computing kpt #: 372 total cpu time spent up to now is 186.7 secs Computing kpt #: 373 total cpu time spent up to now is 187.1 secs Computing kpt #: 374 total cpu time spent up to now is 187.4 secs Computing kpt #: 375 total cpu time spent up to now is 187.8 secs Computing kpt #: 376 total cpu time spent up to now is 188.5 secs Computing kpt #: 377 total cpu time spent up to now is 188.9 secs Computing kpt #: 378 total cpu time spent up to now is 189.3 secs Computing kpt #: 379 total cpu time spent up to now is 189.7 secs Computing kpt #: 380 total cpu time spent up to now is 190.0 secs Computing kpt #: 381 total cpu time spent up to now is 190.3 secs Computing kpt #: 382 total cpu time spent up to now is 190.7 secs Computing kpt #: 383 total cpu time spent up to now is 191.0 secs Computing kpt #: 384 total cpu time spent up to now is 191.3 secs Computing kpt #: 385 total cpu time spent up to now is 191.7 secs Computing kpt #: 386 total cpu time spent up to now is 192.0 secs Computing kpt #: 387 total cpu time spent up to now is 192.3 secs Computing kpt #: 388 total cpu time spent up to now is 192.7 secs Computing kpt #: 389 total cpu time spent up to now is 193.1 secs Computing kpt #: 390 total cpu time spent up to now is 193.5 secs Computing kpt #: 391 total cpu time spent up to now is 193.9 secs Computing kpt #: 392 total cpu time spent up to now is 194.3 secs Computing kpt #: 393 total cpu time spent up to now is 194.7 secs Computing kpt #: 394 total cpu time spent up to now is 195.3 secs Computing kpt #: 395 total cpu time spent up to now is 195.7 secs Computing kpt #: 396 total cpu time spent up to now is 196.0 secs Computing kpt #: 397 total cpu time spent up to now is 196.5 secs Computing kpt #: 398 total cpu time spent up to now is 196.8 secs Computing kpt #: 399 total cpu time spent up to now is 197.2 secs Computing kpt #: 400 total cpu time spent up to now is 197.5 secs Computing kpt #: 401 total cpu time spent up to now is 197.9 secs Computing kpt #: 402 total cpu time spent up to now is 198.2 secs Computing kpt #: 403 total cpu time spent up to now is 198.8 secs Computing kpt #: 404 total cpu time spent up to now is 199.5 secs Computing kpt #: 405 total cpu time spent up to now is 200.7 secs ethr = 6.25E-11, avg # of iterations = 29.0 total cpu time spent up to now is 200.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -31.0250 -31.0250 -11.8916 -11.8916 -10.4456 -10.4456 -10.4456 -10.4456 -2.8624 -2.8624 7.4029 7.4029 7.4108 7.4108 7.4108 7.4108 11.2718 11.2718 14.6799 14.6799 14.6799 14.6799 17.9175 17.9175 k = 0.0082-0.0047 0.0067 ( 1211 PWs) bands (ev): -31.0249 -31.0249 -11.8919 -11.8919 -10.4461 -10.4461 -10.4457 -10.4457 -2.8615 -2.8615 7.4024 7.4024 7.4099 7.4099 7.4117 7.4117 11.2763 11.2763 14.6750 14.6750 14.6810 14.6810 17.9167 17.9167 k = 0.0164-0.0095 0.0134 ( 1207 PWs) bands (ev): -31.0248 -31.0248 -11.8927 -11.8927 -10.4476 -10.4476 -10.4462 -10.4462 -2.8586 -2.8586 7.3980 7.3980 7.4102 7.4102 7.4143 7.4143 11.2901 11.2901 14.6613 14.6613 14.6836 14.6836 17.9179 17.9179 k = 0.0246-0.0142 0.0201 ( 1195 PWs) bands (ev): -31.0245 -31.0245 -11.8940 -11.8940 -10.4501 -10.4501 -10.4471 -10.4471 -2.8538 -2.8538 7.3878 7.3878 7.4137 7.4137 7.4187 7.4187 11.3128 11.3128 14.6386 14.6386 14.6879 14.6879 17.9208 17.9208 k = 0.0328-0.0189 0.0268 ( 1195 PWs) bands (ev): -31.0241 -31.0241 -11.8958 -11.8958 -10.4537 -10.4537 -10.4482 -10.4482 -2.8472 -2.8472 7.3730 7.3730 7.4192 7.4192 7.4247 7.4247 11.3442 11.3442 14.6072 14.6072 14.6939 14.6939 17.9253 17.9253 k = 0.0410-0.0237 0.0335 ( 1191 PWs) bands (ev): -31.0236 -31.0236 -11.8982 -11.8982 -10.4582 -10.4582 -10.4497 -10.4497 -2.8386 -2.8386 7.3542 7.3542 7.4265 7.4265 7.4325 7.4325 11.3842 11.3842 14.5675 14.5675 14.7015 14.7015 17.9314 17.9314 k = 0.0492-0.0284 0.0402 ( 1191 PWs) bands (ev): -31.0229 -31.0229 -11.9010 -11.9010 -10.4637 -10.4637 -10.4516 -10.4516 -2.8283 -2.8283 7.3318 7.3318 7.4355 7.4355 7.4419 7.4419 11.4323 11.4323 14.5201 14.5201 14.7109 14.7109 17.9388 17.9388 k = 0.0574-0.0331 0.0468 ( 1191 PWs) bands (ev): -31.0222 -31.0222 -11.9044 -11.9044 -10.4702 -10.4702 -10.4537 -10.4537 -2.8162 -2.8162 7.3062 7.3062 7.4461 7.4461 7.4531 7.4531 11.4882 11.4882 14.4654 14.4654 14.7219 14.7219 17.9475 17.9475 k = 0.0656-0.0379 0.0535 ( 1191 PWs) bands (ev): -31.0214 -31.0214 -11.9083 -11.9083 -10.4775 -10.4775 -10.4562 -10.4562 -2.8024 -2.8024 7.2777 7.2777 7.4583 7.4583 7.4659 7.4659 11.5514 11.5514 14.4041 14.4041 14.7346 14.7346 17.9573 17.9573 k = 0.0738-0.0426 0.0602 ( 1199 PWs) bands (ev): -31.0205 -31.0205 -11.9126 -11.9126 -10.4857 -10.4857 -10.4590 -10.4590 -2.7869 -2.7869 7.2468 7.2468 7.4721 7.4721 7.4803 7.4803 11.6214 11.6214 14.3368 14.3368 14.7489 14.7489 17.9681 17.9681 k = 0.0820-0.0473 0.0669 ( 1199 PWs) bands (ev): -31.0194 -31.0194 -11.9175 -11.9175 -10.4948 -10.4948 -10.4620 -10.4620 -2.7699 -2.7699 7.2138 7.2138 7.4875 7.4875 7.4964 7.4964 11.6978 11.6978 14.2642 14.2642 14.7648 14.7648 17.9797 17.9797 k = 0.0902-0.0521 0.0736 ( 1195 PWs) bands (ev): -31.0183 -31.0183 -11.9228 -11.9228 -10.5046 -10.5046 -10.4654 -10.4654 -2.7513 -2.7513 7.1792 7.1792 7.5044 7.5044 7.5142 7.5142 11.7800 11.7800 14.1870 14.1870 14.7824 14.7824 17.9919 17.9919 k = 0.0984-0.0568 0.0803 ( 1195 PWs) bands (ev): -31.0171 -31.0171 -11.9285 -11.9285 -10.5152 -10.5152 -10.4691 -10.4691 -2.7313 -2.7313 7.1432 7.1432 7.5229 7.5229 7.5335 7.5335 11.8675 11.8675 14.1058 14.1058 14.8015 14.8015 18.0045 18.0045 k = 0.1066-0.0615 0.0870 ( 1195 PWs) bands (ev): -31.0157 -31.0157 -11.9347 -11.9347 -10.5265 -10.5265 -10.4730 -10.4730 -2.7099 -2.7099 7.1063 7.1063 7.5429 7.5429 7.5545 7.5545 11.9598 11.9598 14.0214 14.0214 14.8222 14.8222 18.0173 18.0173 k = 0.1148-0.0663 0.0937 ( 1179 PWs) bands (ev): -31.0143 -31.0143 -11.9414 -11.9414 -10.5385 -10.5385 -10.4771 -10.4771 -2.6873 -2.6873 7.0688 7.0688 7.5645 7.5645 7.5771 7.5771 12.0563 12.0563 13.9347 13.9347 14.8444 14.8444 18.0302 18.0302 k = 0.1230-0.0710 0.1004 ( 1179 PWs) bands (ev): -31.0128 -31.0128 -11.9484 -11.9484 -10.5510 -10.5510 -10.4816 -10.4816 -2.6635 -2.6635 7.0309 7.0309 7.5875 7.5875 7.6011 7.6011 12.1562 12.1562 13.8462 13.8462 14.8682 14.8682 18.0426 18.0426 k = 0.1311-0.0757 0.1071 ( 1179 PWs) bands (ev): -31.0112 -31.0112 -11.9558 -11.9558 -10.5641 -10.5641 -10.4862 -10.4862 -2.6387 -2.6387 6.9930 6.9930 7.6119 7.6119 7.6266 7.6266 12.2587 12.2587 13.7572 13.7572 14.8933 14.8933 18.0544 18.0544 k = 0.1393-0.0805 0.1138 ( 1179 PWs) bands (ev): -31.0096 -31.0096 -11.9637 -11.9637 -10.5777 -10.5777 -10.4911 -10.4911 -2.6128 -2.6128 6.9552 6.9552 7.6377 7.6377 7.6536 7.6536 12.3628 12.3628 13.6686 13.6686 14.9200 14.9200 18.0653 18.0653 k = 0.1475-0.0852 0.1205 ( 1171 PWs) bands (ev): -31.0078 -31.0078 -11.9718 -11.9718 -10.5918 -10.5918 -10.4962 -10.4962 -2.5861 -2.5861 6.9180 6.9180 7.6649 7.6649 7.6821 7.6821 12.4670 12.4670 13.5822 13.5822 14.9480 14.9480 18.0750 18.0750 k = 0.1557-0.0899 0.1272 ( 1171 PWs) bands (ev): -31.0060 -31.0060 -11.9803 -11.9803 -10.6063 -10.6063 -10.5015 -10.5015 -2.5587 -2.5587 6.8813 6.8813 7.6934 7.6934 7.7119 7.7119 12.5687 12.5687 13.5005 13.5005 14.9774 14.9774 18.0831 18.0831 k = 0.1639-0.0946 0.1339 ( 1171 PWs) bands (ev): -31.0042 -31.0042 -11.9892 -11.9892 -10.6211 -10.6211 -10.5069 -10.5069 -2.5305 -2.5305 6.8455 6.8455 7.7231 7.7231 7.7430 7.7430 12.6636 12.6636 13.4278 13.4278 15.0080 15.0080 18.0893 18.0893 k = 0.1721-0.0994 0.1405 ( 1171 PWs) bands (ev): -31.0022 -31.0022 -11.9983 -11.9983 -10.6362 -10.6362 -10.5126 -10.5126 -2.5018 -2.5018 6.8106 6.8106 7.7541 7.7541 7.7755 7.7755 12.7436 12.7436 13.3723 13.3723 15.0400 15.0400 18.0932 18.0932 k = 0.1803-0.1041 0.1472 ( 1171 PWs) bands (ev): -31.0002 -31.0002 -12.0077 -12.0077 -10.6515 -10.6515 -10.5184 -10.5184 -2.4727 -2.4727 6.7768 6.7768 7.7864 7.7864 7.8092 7.8092 12.7954 12.7954 13.3471 13.3471 15.0731 15.0731 18.0947 18.0947 k = 0.1885-0.1088 0.1539 ( 1170 PWs) bands (ev): -30.9982 -30.9982 -12.0174 -12.0174 -10.6670 -10.6670 -10.5243 -10.5243 -2.4432 -2.4432 6.7443 6.7443 7.8197 7.8197 7.8441 7.8441 12.8062 12.8062 13.3651 13.3651 15.1074 15.1074 18.0935 18.0935 k = 0.1967-0.1136 0.1606 ( 1170 PWs) bands (ev): -30.9962 -30.9962 -12.0272 -12.0272 -10.6826 -10.6826 -10.5303 -10.5303 -2.4134 -2.4134 6.7130 6.7130 7.8542 7.8542 7.8801 7.8801 12.7772 12.7772 13.4248 13.4248 15.1427 15.1427 18.0893 18.0893 k = 0.2049-0.1183 0.1673 ( 1170 PWs) bands (ev): -30.9940 -30.9940 -12.0373 -12.0373 -10.6984 -10.6984 -10.5364 -10.5364 -2.3835 -2.3835 6.6831 6.6831 7.8897 7.8897 7.9172 7.9172 12.7224 12.7224 13.5120 13.5120 15.1791 15.1791 18.0820 18.0820 k = 0.2131-0.1230 0.1740 ( 1170 PWs) bands (ev): -30.9919 -30.9919 -12.0476 -12.0476 -10.7141 -10.7141 -10.5427 -10.5427 -2.3536 -2.3536 6.6547 6.6547 7.9261 7.9261 7.9553 7.9553 12.6542 12.6542 13.6141 13.6141 15.2165 15.2165 18.0716 18.0716 k = 0.2213-0.1278 0.1807 ( 1182 PWs) bands (ev): -30.9898 -30.9898 -12.0580 -12.0580 -10.7299 -10.7299 -10.5490 -10.5490 -2.3237 -2.3237 6.6277 6.6277 7.9635 7.9635 7.9943 7.9943 12.5796 12.5796 13.7234 13.7234 15.2548 15.2548 18.0581 18.0581 k = 0.2295-0.1325 0.1874 ( 1178 PWs) bands (ev): -30.9876 -30.9876 -12.0685 -12.0685 -10.7456 -10.7456 -10.5553 -10.5553 -2.2939 -2.2939 6.6023 6.6023 8.0017 8.0017 8.0342 8.0342 12.5026 12.5026 13.8359 13.8359 15.2938 15.2938 18.0415 18.0415 k = 0.2377-0.1372 0.1941 ( 1174 PWs) bands (ev): -30.9854 -30.9854 -12.0791 -12.0791 -10.7612 -10.7612 -10.5617 -10.5617 -2.2644 -2.2644 6.5785 6.5785 8.0407 8.0407 8.0750 8.0750 12.4252 12.4252 13.9490 13.9490 15.3337 15.3337 18.0217 18.0217 k = 0.2459-0.1420 0.2008 ( 1174 PWs) bands (ev): -30.9831 -30.9831 -12.0897 -12.0897 -10.7767 -10.7767 -10.5681 -10.5681 -2.2352 -2.2352 6.5561 6.5561 8.0804 8.0804 8.1164 8.1164 12.3486 12.3486 14.0607 14.0607 15.3741 15.3741 17.9986 17.9986 k = 0.2541-0.1467 0.2075 ( 1174 PWs) bands (ev): -30.9809 -30.9809 -12.1004 -12.1004 -10.7920 -10.7920 -10.5744 -10.5744 -2.2063 -2.2063 6.5353 6.5353 8.1207 8.1207 8.1585 8.1585 12.2737 12.2737 14.1694 14.1694 15.4152 15.4152 17.9717 17.9717 k = 0.2623-0.1514 0.2142 ( 1174 PWs) bands (ev): -30.9787 -30.9787 -12.1111 -12.1111 -10.8071 -10.8071 -10.5808 -10.5808 -2.1780 -2.1780 6.5160 6.5160 8.1615 8.1615 8.2011 8.2011 12.2011 12.2011 14.2737 14.2737 15.4567 15.4567 17.9410 17.9410 k = 0.2705-0.1562 0.2209 ( 1174 PWs) bands (ev): -30.9765 -30.9765 -12.1218 -12.1218 -10.8220 -10.8220 -10.5872 -10.5872 -2.1502 -2.1502 6.4981 6.4981 8.2027 8.2027 8.2441 8.2441 12.1310 12.1310 14.3724 14.3724 15.4986 15.4986 17.9062 17.9062 k = 0.2787-0.1609 0.2275 ( 1182 PWs) bands (ev): -30.9743 -30.9743 -12.1324 -12.1324 -10.8366 -10.8366 -10.5934 -10.5934 -2.1230 -2.1230 6.4817 6.4817 8.2442 8.2442 8.2874 8.2874 12.0639 12.0639 14.4641 14.4641 15.5408 15.5408 17.8674 17.8674 k = 0.2869-0.1656 0.2342 ( 1182 PWs) bands (ev): -30.9722 -30.9722 -12.1429 -12.1429 -10.8508 -10.8508 -10.5997 -10.5997 -2.0965 -2.0965 6.4667 6.4667 8.2860 8.2860 8.3310 8.3310 12.0000 12.0000 14.5477 14.5477 15.5831 15.5831 17.8251 17.8251 k = 0.2951-0.1704 0.2409 ( 1170 PWs) bands (ev): -30.9700 -30.9700 -12.1533 -12.1533 -10.8648 -10.8648 -10.6058 -10.6058 -2.0707 -2.0707 6.4530 6.4530 8.3280 8.3280 8.3748 8.3748 11.9395 11.9395 14.6222 14.6222 15.6256 15.6256 17.7795 17.7795 k = 0.3033-0.1751 0.2476 ( 1166 PWs) bands (ev): -30.9679 -30.9679 -12.1636 -12.1636 -10.8783 -10.8783 -10.6118 -10.6118 -2.0457 -2.0457 6.4406 6.4406 8.3699 8.3699 8.4186 8.4186 11.8825 11.8825 14.6865 14.6865 15.6679 15.6679 17.7311 17.7311 k = 0.3115-0.1798 0.2543 ( 1166 PWs) bands (ev): -30.9658 -30.9658 -12.1737 -12.1737 -10.8915 -10.8915 -10.6178 -10.6178 -2.0215 -2.0215 6.4293 6.4293 8.4117 8.4117 8.4622 8.4622 11.8291 11.8291 14.7398 14.7398 15.7101 15.7101 17.6803 17.6803 k = 0.3197-0.1846 0.2610 ( 1166 PWs) bands (ev): -30.9638 -30.9638 -12.1836 -12.1836 -10.9043 -10.9043 -10.6236 -10.6236 -1.9982 -1.9982 6.4192 6.4192 8.4533 8.4533 8.5055 8.5055 11.7794 11.7794 14.7818 14.7818 15.7519 15.7519 17.6275 17.6275 k = 0.3279-0.1893 0.2677 ( 1174 PWs) bands (ev): -30.9618 -30.9618 -12.1933 -12.1933 -10.9166 -10.9166 -10.6292 -10.6292 -1.9758 -1.9758 6.4099 6.4099 8.4945 8.4945 8.5485 8.5485 11.7335 11.7335 14.8124 14.8124 15.7934 15.7934 17.5733 17.5733 k = 0.3361-0.1940 0.2744 ( 1174 PWs) bands (ev): -30.9598 -30.9598 -12.2027 -12.2027 -10.9285 -10.9285 -10.6347 -10.6347 -1.9544 -1.9544 6.4018 6.4018 8.5352 8.5352 8.5909 8.5909 11.6913 11.6913 14.8318 14.8318 15.8342 15.8342 17.5180 17.5180 k = 0.3443-0.1988 0.2811 ( 1170 PWs) bands (ev): -30.9580 -30.9580 -12.2119 -12.2119 -10.9399 -10.9399 -10.6400 -10.6400 -1.9339 -1.9339 6.3945 6.3945 8.5753 8.5753 8.6327 8.6327 11.6529 11.6529 14.8408 14.8408 15.8744 15.8744 17.4622 17.4622 k = 0.3525-0.2035 0.2878 ( 1170 PWs) bands (ev): -30.9562 -30.9562 -12.2207 -12.2207 -10.9508 -10.9508 -10.6451 -10.6451 -1.9144 -1.9144 6.3881 6.3881 8.6145 8.6145 8.6737 8.6737 11.6182 11.6182 14.8400 14.8400 15.9137 15.9137 17.4063 17.4063 k = 0.3607-0.2082 0.2945 ( 1170 PWs) bands (ev): -30.9544 -30.9544 -12.2292 -12.2292 -10.9612 -10.9612 -10.6501 -10.6501 -1.8959 -1.8959 6.3824 6.3824 8.6529 8.6529 8.7137 8.7137 11.5871 11.5871 14.8305 14.8305 15.9520 15.9520 17.3507 17.3507 k = 0.3689-0.2130 0.3012 ( 1162 PWs) bands (ev): -30.9527 -30.9527 -12.2374 -12.2374 -10.9710 -10.9710 -10.6548 -10.6548 -1.8785 -1.8785 6.3774 6.3774 8.6903 8.6903 8.7527 8.7527 11.5596 11.5596 14.8135 14.8135 15.9892 15.9892 17.2958 17.2958 k = 0.3770-0.2177 0.3079 ( 1162 PWs) bands (ev): -30.9511 -30.9511 -12.2452 -12.2452 -10.9804 -10.9804 -10.6593 -10.6593 -1.8620 -1.8620 6.3730 6.3730 8.7263 8.7263 8.7903 8.7903 11.5354 11.5354 14.7902 14.7902 16.0251 16.0251 17.2421 17.2421 k = 0.3852-0.2224 0.3146 ( 1170 PWs) bands (ev): -30.9496 -30.9496 -12.2526 -12.2526 -10.9891 -10.9891 -10.6635 -10.6635 -1.8467 -1.8467 6.3691 6.3691 8.7609 8.7609 8.8263 8.8263 11.5146 11.5146 14.7620 14.7620 16.0595 16.0595 17.1898 17.1898 k = 0.3934-0.2272 0.3212 ( 1162 PWs) bands (ev): -30.9482 -30.9482 -12.2595 -12.2595 -10.9974 -10.9974 -10.6675 -10.6675 -1.8324 -1.8324 6.3657 6.3657 8.7940 8.7940 8.8609 8.8609 11.4968 11.4968 14.7300 14.7300 16.0923 16.0923 17.1396 17.1396 k = 0.4016-0.2319 0.3279 ( 1162 PWs) bands (ev): -30.9469 -30.9469 -12.2660 -12.2660 -11.0050 -11.0050 -10.6713 -10.6713 -1.8192 -1.8192 6.3628 6.3628 8.8254 8.8254 8.8937 8.8937 11.4818 11.4818 14.6954 14.6954 16.1233 16.1233 17.0915 17.0915 k = 0.4098-0.2366 0.3346 ( 1170 PWs) bands (ev): -30.9456 -30.9456 -12.2721 -12.2721 -11.0121 -11.0121 -10.6748 -10.6748 -1.8070 -1.8070 6.3602 6.3602 8.8549 8.8549 8.9245 8.9245 11.4695 11.4695 14.6593 14.6593 16.1525 16.1525 17.0461 17.0461 k = 0.4180-0.2414 0.3413 ( 1170 PWs) bands (ev): -30.9445 -30.9445 -12.2777 -12.2777 -11.0186 -11.0186 -10.6780 -10.6780 -1.7959 -1.7959 6.3580 6.3580 8.8825 8.8825 8.9533 8.9533 11.4595 11.4595 14.6227 14.6227 16.1796 16.1796 17.0035 17.0035 k = 0.4262-0.2461 0.3480 ( 1170 PWs) bands (ev): -30.9434 -30.9434 -12.2829 -12.2829 -11.0244 -11.0244 -10.6810 -10.6810 -1.7859 -1.7859 6.3561 6.3561 8.9079 8.9079 8.9798 8.9798 11.4517 11.4517 14.5867 14.5867 16.2046 16.2046 16.9642 16.9642 k = 0.4344-0.2508 0.3547 ( 1170 PWs) bands (ev): -30.9425 -30.9425 -12.2875 -12.2875 -11.0297 -11.0297 -10.6836 -10.6836 -1.7769 -1.7769 6.3545 6.3545 8.9311 8.9311 9.0040 9.0040 11.4457 11.4457 14.5520 14.5520 16.2274 16.2274 16.9283 16.9283 k = 0.4426-0.2555 0.3614 ( 1162 PWs) bands (ev): -30.9416 -30.9416 -12.2916 -12.2916 -11.0344 -11.0344 -10.6859 -10.6859 -1.7690 -1.7690 6.3532 6.3532 8.9519 8.9519 9.0257 9.0257 11.4413 11.4413 14.5196 14.5196 16.2477 16.2477 16.8961 16.8961 k = 0.4508-0.2603 0.3681 ( 1162 PWs) bands (ev): -30.9409 -30.9409 -12.2951 -12.2951 -11.0385 -11.0385 -10.6880 -10.6880 -1.7621 -1.7621 6.3520 6.3520 8.9701 8.9701 9.0448 9.0448 11.4381 11.4381 14.4899 14.4899 16.2655 16.2655 16.8678 16.8678 k = 0.4590-0.2650 0.3748 ( 1162 PWs) bands (ev): -30.9403 -30.9403 -12.2982 -12.2982 -11.0419 -11.0419 -10.6897 -10.6897 -1.7563 -1.7563 6.3511 6.3511 8.9858 8.9858 9.0611 9.0611 11.4359 11.4359 14.4637 14.4637 16.2807 16.2807 16.8435 16.8435 k = 0.4672-0.2697 0.3815 ( 1162 PWs) bands (ev): -30.9398 -30.9398 -12.3007 -12.3007 -11.0447 -11.0447 -10.6912 -10.6912 -1.7516 -1.7516 6.3503 6.3503 8.9987 8.9987 9.0746 9.0746 11.4346 11.4346 14.4415 14.4415 16.2933 16.2933 16.8235 16.8235 k = 0.4754-0.2745 0.3882 ( 1162 PWs) bands (ev): -30.9394 -30.9394 -12.3026 -12.3026 -11.0469 -11.0469 -10.6923 -10.6923 -1.7479 -1.7479 6.3497 6.3497 9.0088 9.0088 9.0852 9.0852 11.4337 11.4337 14.4237 14.4237 16.3031 16.3031 16.8078 16.8078 k = 0.4836-0.2792 0.3949 ( 1162 PWs) bands (ev): -30.9391 -30.9391 -12.3040 -12.3040 -11.0485 -11.0485 -10.6931 -10.6931 -1.7453 -1.7453 6.3493 6.3493 9.0161 9.0161 9.0928 9.0928 11.4333 11.4333 14.4108 14.4108 16.3102 16.3102 16.7965 16.7965 k = 0.4918-0.2839 0.4016 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3049 -12.3049 -11.0494 -11.0494 -10.6936 -10.6936 -1.7437 -1.7437 6.3491 6.3491 9.0205 9.0205 9.0974 9.0974 11.4330 11.4330 14.4029 14.4029 16.3144 16.3144 16.7898 16.7898 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3052 -12.3052 -11.0497 -11.0497 -10.6937 -10.6937 -1.7432 -1.7432 6.3490 6.3490 9.0220 9.0220 9.0989 9.0989 11.4330 11.4330 14.4003 14.4003 16.3158 16.3158 16.7875 16.7875 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3052 -12.3052 -11.0497 -11.0497 -10.6937 -10.6937 -1.7432 -1.7432 6.3490 6.3490 9.0220 9.0220 9.0989 9.0989 11.4330 11.4330 14.4003 14.4003 16.3158 16.3158 16.7875 16.7875 k = 0.5000-0.2794 0.4148 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3094 -12.3008 -11.0556 -11.0438 -10.6939 -10.6939 -1.7466 -1.7397 6.3505 6.3506 9.0194 9.0229 9.0980 9.0982 11.4307 11.4346 14.3958 14.4001 16.3020 16.3144 16.7907 16.7920 k = 0.5000-0.2701 0.4214 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3135 -12.2962 -11.0614 -11.0379 -10.6944 -10.6944 -1.7497 -1.7359 6.3550 6.3552 9.0154 9.0221 9.0957 9.0959 11.4280 11.4357 14.3867 14.3952 16.2762 16.2981 16.7957 16.7974 k = 0.5000-0.2607 0.4280 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3174 -12.2916 -11.0672 -11.0319 -10.6952 -10.6951 -1.7527 -1.7320 6.3625 6.3629 9.0096 9.0189 9.0922 9.0926 11.4246 11.4363 14.3731 14.3857 16.2434 16.2708 16.7990 16.8008 k = 0.5000-0.2514 0.4346 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3211 -12.2867 -11.0729 -11.0259 -10.6964 -10.6962 -1.7555 -1.7280 6.3730 6.3736 9.0017 9.0126 9.0874 9.0894 11.4208 11.4362 14.3551 14.3718 16.2073 16.2373 16.8029 16.8045 k = 0.5000-0.2421 0.4412 ( 1164 PWs) bands (ev): -30.9389 -30.9389 -12.3246 -12.2818 -11.0786 -11.0198 -10.6980 -10.6975 -1.7580 -1.7238 6.3865 6.3873 8.9913 9.0026 9.0820 9.0868 11.4164 11.4357 14.3331 14.3537 16.1705 16.2012 16.8075 16.8090 k = 0.5000-0.2328 0.4478 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3280 -12.2768 -11.0842 -11.0137 -10.6999 -10.6990 -1.7603 -1.7195 6.4030 6.4039 8.9778 8.9885 9.0766 9.0852 11.4116 11.4346 14.3074 14.3317 16.1349 16.1648 16.8129 16.8144 k = 0.5000-0.2235 0.4543 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3312 -12.2717 -11.0898 -11.0075 -10.7021 -10.7008 -1.7625 -1.7151 6.4224 6.4234 8.9608 8.9702 9.0716 9.0846 11.4064 11.4330 14.2783 14.3063 16.1011 16.1297 16.8191 16.8206 k = 0.5000-0.2142 0.4609 ( 1162 PWs) bands (ev): -30.9388 -30.9388 -12.3342 -12.2665 -11.0953 -11.0012 -10.7047 -10.7028 -1.7644 -1.7106 6.4447 6.4458 8.9402 8.9480 9.0673 9.0849 11.4007 11.4310 14.2463 14.2777 16.0700 16.0968 16.8260 16.8276 k = 0.5000-0.2049 0.4675 ( 1166 PWs) bands (ev): -30.9388 -30.9388 -12.3370 -12.2612 -11.1007 -10.9949 -10.7077 -10.7049 -1.7661 -1.7060 6.4698 6.4711 8.9159 8.9221 9.0636 9.0858 11.3948 11.4285 14.2119 14.2465 16.0415 16.0663 16.8336 16.8353 k = 0.5000-0.1956 0.4741 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3397 -12.2560 -11.1061 -10.9886 -10.7110 -10.7072 -1.7677 -1.7014 6.4977 6.4990 8.8882 8.8928 9.0606 9.0874 11.3885 11.4257 14.1756 14.2131 16.0159 16.0386 16.8418 16.8436 k = 0.5000-0.1862 0.4807 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3421 -12.2507 -11.1113 -10.9821 -10.7147 -10.7097 -1.7690 -1.6968 6.5282 6.5297 8.8570 8.8602 9.0582 9.0891 11.3820 11.4226 14.1379 14.1780 15.9931 16.0137 16.8505 16.8525 k = 0.5000-0.1769 0.4873 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3445 -12.2454 -11.1165 -10.9756 -10.7187 -10.7122 -1.7702 -1.6922 6.5614 6.5629 8.8226 8.8246 9.0561 9.0911 11.3754 11.4191 14.0991 14.1417 15.9730 15.9916 16.8596 16.8618 k = 0.5000-0.1676 0.4938 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3466 -12.2402 -11.1216 -10.9691 -10.7230 -10.7148 -1.7712 -1.6876 6.5970 6.5987 8.7852 8.7861 9.0545 9.0932 11.3686 11.4155 14.0600 14.1048 15.9555 15.9721 16.8691 16.8715 k = 0.5000-0.1583 0.5004 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3486 -12.2350 -11.1265 -10.9624 -10.7276 -10.7174 -1.7720 -1.6831 6.6351 6.6369 8.7449 8.7450 9.0532 9.0955 11.3617 11.4116 14.0208 14.0676 15.9402 15.9551 16.8788 16.8815 k = 0.5000-0.1490 0.5070 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3504 -12.2299 -11.1313 -10.9557 -10.7326 -10.7201 -1.7727 -1.6787 6.6755 6.6773 8.7012 8.7021 9.0521 9.0978 11.3549 11.4076 13.9820 14.0306 15.9272 15.9403 16.8886 16.8916 k = 0.5000-0.1397 0.5136 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3521 -12.2249 -11.1359 -10.9489 -10.7378 -10.7227 -1.7733 -1.6744 6.7180 6.7199 8.6552 8.6569 9.0513 9.1001 11.3481 11.4035 13.9441 13.9942 15.9160 15.9275 16.8984 16.9017 k = 0.5000-0.1304 0.5202 ( 1168 PWs) bands (ev): -30.9388 -30.9388 -12.3537 -12.2201 -11.1403 -10.9420 -10.7433 -10.7253 -1.7738 -1.6702 6.7624 6.7644 8.6069 8.6092 9.0506 9.1024 11.3414 11.3994 13.9072 13.9587 15.9065 15.9166 16.9081 16.9118 k = 0.5000-0.1211 0.5268 ( 1172 PWs) bands (ev): -30.9388 -30.9388 -12.3551 -12.2154 -11.1446 -10.9351 -10.7490 -10.7279 -1.7741 -1.6662 6.8088 6.8108 8.5568 8.5598 9.0500 9.1045 11.3349 11.3953 13.8718 13.9245 15.8984 15.9072 16.9177 16.9217 k = 0.5000-0.1117 0.5334 ( 1168 PWs) bands (ev): -30.9388 -30.9388 -12.3563 -12.2110 -11.1487 -10.9281 -10.7550 -10.7304 -1.7744 -1.6623 6.8567 6.8588 8.5051 8.5087 9.0496 9.1067 11.3286 11.3913 13.8382 13.8919 15.8918 15.8994 16.9271 16.9313 k = 0.5000-0.1024 0.5399 ( 1166 PWs) bands (ev): -30.9388 -30.9388 -12.3575 -12.2067 -11.1525 -10.9210 -10.7612 -10.7327 -1.7746 -1.6587 6.9060 6.9081 8.4520 8.4561 9.0493 9.1088 11.3226 11.3874 13.8066 13.8611 15.8863 15.8928 16.9360 16.9406 k = 0.5000-0.0931 0.5465 ( 1166 PWs) bands (ev): -30.9388 -30.9388 -12.3585 -12.2027 -11.1560 -10.9138 -10.7676 -10.7350 -1.7747 -1.6553 6.9564 6.9585 8.3979 8.4025 9.0491 9.1108 11.3170 11.3837 13.7771 13.8324 15.8818 15.8874 16.9445 16.9495 k = 0.5000-0.0838 0.5531 ( 1168 PWs) bands (ev): -30.9388 -30.9388 -12.3594 -12.1991 -11.1593 -10.9066 -10.7743 -10.7371 -1.7748 -1.6522 7.0075 7.0096 8.3433 8.3483 9.0489 9.1126 11.3117 11.3801 13.7500 13.8060 15.8781 15.8829 16.9525 16.9577 k = 0.5000-0.0745 0.5597 ( 1168 PWs) bands (ev): -30.9388 -30.9388 -12.3602 -12.1957 -11.1624 -10.8993 -10.7810 -10.7390 -1.7748 -1.6493 7.0589 7.0609 8.2886 8.2940 9.0488 9.1143 11.3068 11.3769 13.7255 13.7819 15.8752 15.8792 16.9599 16.9654 k = 0.5000-0.0652 0.5663 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3609 -12.1926 -11.1651 -10.8919 -10.7879 -10.7408 -1.7748 -1.6467 7.1100 7.1119 8.2345 8.2403 9.0488 9.1158 11.3025 11.3739 13.7036 13.7605 15.8729 15.8762 16.9666 16.9724 k = 0.5000-0.0559 0.5729 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3615 -12.1899 -11.1674 -10.8845 -10.7950 -10.7423 -1.7748 -1.6445 7.1599 7.1617 8.1817 8.1880 9.0488 9.1172 11.2986 11.3713 13.6844 13.7417 15.8710 15.8738 16.9725 16.9785 k = 0.5000-0.0466 0.5794 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3620 -12.1876 -11.1695 -10.8770 -10.8022 -10.7436 -1.7747 -1.6425 7.2078 7.2093 8.1315 8.1382 9.0488 9.1184 11.2953 11.3690 13.6680 13.7256 15.8696 15.8720 16.9776 16.9839 k = 0.5000-0.0372 0.5860 ( 1160 PWs) bands (ev): -30.9388 -30.9388 -12.3624 -12.1857 -11.1712 -10.8696 -10.8094 -10.7447 -1.7747 -1.6409 7.2520 7.2533 8.0852 8.0923 9.0487 9.1193 11.2925 11.3671 13.6545 13.7124 15.8686 15.8705 16.9819 16.9883 k = 0.5000-0.0279 0.5926 ( 1160 PWs) bands (ev): -30.9388 -30.9387 -12.3627 -12.1842 -11.1725 -10.8621 -10.8167 -10.7456 -1.7747 -1.6397 7.2907 7.2918 8.0449 8.0523 9.0487 9.1201 11.2903 11.3656 13.6440 13.7020 15.8678 15.8695 16.9852 16.9918 k = 0.5000-0.0186 0.5992 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3629 -12.1831 -11.1735 -10.8546 -10.8241 -10.7462 -1.7746 -1.6388 7.3215 7.3223 8.0129 8.0207 9.0487 9.1206 11.2888 11.3645 13.6364 13.6945 15.8673 15.8688 16.9876 16.9943 k = 0.5000-0.0093 0.6058 ( 1172 PWs) bands (ev): -30.9388 -30.9388 -12.3631 -12.1824 -11.1741 -10.8473 -10.8314 -10.7466 -1.7746 -1.6382 7.3415 7.3421 7.9921 8.0002 9.0487 9.1209 11.2878 11.3638 13.6318 13.6900 15.8670 15.8684 16.9891 16.9958 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -30.9388 -30.9388 -12.3631 -12.1822 -11.1743 -10.8419 -10.8367 -10.7467 -1.7746 -1.6380 7.3485 7.3490 7.9848 7.9930 9.0486 9.1209 11.2875 11.3636 13.6303 13.6885 15.8669 15.8682 16.9895 16.9963 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -30.9388 -30.9388 -12.3631 -12.1822 -11.1743 -10.8419 -10.8367 -10.7467 -1.7746 -1.6380 7.3485 7.3490 7.9848 7.9930 9.0486 9.1209 11.2875 11.3636 13.6303 13.6885 15.8669 15.8682 16.9895 16.9963 k = 0.4943 0.0098 0.6124 ( 1172 PWs) bands (ev): -30.9388 -30.9388 -12.3630 -12.1823 -11.1741 -10.8452 -10.8334 -10.7465 -1.7748 -1.6383 7.3448 7.3463 7.9880 7.9961 9.0480 9.1203 11.2886 11.3646 13.6317 13.6899 15.8631 15.8677 16.9907 16.9997 k = 0.4886 0.0197 0.6124 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3628 -12.1825 -11.1738 -10.8500 -10.8283 -10.7458 -1.7752 -1.6390 7.3351 7.3375 7.9974 8.0055 9.0460 9.1183 11.2919 11.3672 13.6362 13.6941 15.8540 15.8632 16.9953 17.0091 k = 0.4830 0.0295 0.6124 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3625 -12.1829 -11.1733 -10.8547 -10.8232 -10.7447 -1.7759 -1.6403 7.3199 7.3230 8.0125 8.0207 9.0426 9.1148 11.2968 11.3711 13.6440 13.7016 15.8395 15.8535 17.0043 17.0238 k = 0.4773 0.0394 0.6124 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3621 -12.1834 -11.1726 -10.8594 -10.8180 -10.7432 -1.7768 -1.6419 7.3002 7.3037 8.0326 8.0414 9.0378 9.1098 11.3030 11.3758 13.6555 13.7125 15.8196 15.8381 17.0181 17.0434 k = 0.4716 0.0492 0.6124 ( 1162 PWs) bands (ev): -30.9390 -30.9390 -12.3616 -12.1840 -11.1719 -10.8638 -10.8129 -10.7413 -1.7779 -1.6439 7.2771 7.2808 8.0569 8.0667 9.0315 9.1033 11.3102 11.3811 13.6710 13.7272 15.7940 15.8169 17.0367 17.0677 k = 0.4659 0.0590 0.6124 ( 1166 PWs) bands (ev): -30.9392 -30.9391 -12.3610 -12.1848 -11.1711 -10.8680 -10.8080 -10.7391 -1.7792 -1.6462 7.2515 7.2552 8.0844 8.0960 9.0236 9.0952 11.3179 11.3865 13.6906 13.7458 15.7630 15.7898 17.0598 17.0961 k = 0.4602 0.0689 0.6124 ( 1166 PWs) bands (ev): -30.9393 -30.9393 -12.3604 -12.1856 -11.1702 -10.8720 -10.8031 -10.7366 -1.7806 -1.6487 7.2243 7.2279 8.1147 8.1285 9.0143 9.0855 11.3258 11.3918 13.7146 13.7686 15.7266 15.7570 17.0870 17.1283 k = 0.4545 0.0787 0.6124 ( 1166 PWs) bands (ev): -30.9394 -30.9394 -12.3598 -12.1866 -11.1694 -10.8758 -10.7984 -10.7339 -1.7821 -1.6515 7.1962 7.1997 8.1471 8.1636 9.0034 9.0742 11.3338 11.3969 13.7429 13.7956 15.6853 15.7187 17.1178 17.1638 k = 0.4489 0.0886 0.6124 ( 1164 PWs) bands (ev): -30.9395 -30.9395 -12.3591 -12.1876 -11.1685 -10.8794 -10.7939 -10.7311 -1.7837 -1.6544 7.1680 7.1713 8.1812 8.2006 8.9908 9.0610 11.3416 11.4014 13.7756 13.8268 15.6395 15.6754 17.1519 17.2020 k = 0.4432 0.0984 0.6124 ( 1164 PWs) bands (ev): -30.9396 -30.9396 -12.3584 -12.1886 -11.1677 -10.8827 -10.7894 -10.7282 -1.7852 -1.6574 7.1402 7.1434 8.2167 8.2392 8.9765 9.0461 11.3490 11.4053 13.8126 13.8621 15.5894 15.6275 17.1885 17.2423 k = 0.4375 0.1083 0.6124 ( 1164 PWs) bands (ev): -30.9398 -30.9398 -12.3577 -12.1897 -11.1670 -10.8857 -10.7852 -10.7253 -1.7868 -1.6604 7.1132 7.1162 8.2531 8.2789 8.9606 9.0292 11.3559 11.4085 13.8537 13.9014 15.5358 15.5755 17.2273 17.2845 k = 0.4318 0.1181 0.6124 ( 1165 PWs) bands (ev): -30.9399 -30.9399 -12.3570 -12.1907 -11.1663 -10.8886 -10.7812 -10.7225 -1.7883 -1.6635 7.0876 7.0904 8.2902 8.3194 8.9430 9.0105 11.3623 11.4111 13.8985 13.9442 15.4791 15.5201 17.2678 17.3278 k = 0.4261 0.1279 0.6124 ( 1163 PWs) bands (ev): -30.9400 -30.9400 -12.3564 -12.1917 -11.1656 -10.8911 -10.7774 -10.7197 -1.7898 -1.6664 7.0636 7.0662 8.3277 8.3604 8.9237 8.9899 11.3680 11.4130 13.9466 13.9903 15.4199 15.4620 17.3094 17.3721 k = 0.4205 0.1378 0.6124 ( 1161 PWs) bands (ev): -30.9401 -30.9401 -12.3557 -12.1927 -11.1651 -10.8934 -10.7739 -10.7172 -1.7912 -1.6692 7.0414 7.0439 8.3654 8.4018 8.9028 8.9674 11.3730 11.4142 13.9974 14.0390 15.3591 15.4018 17.3519 17.4170 k = 0.4148 0.1476 0.6124 ( 1161 PWs) bands (ev): -30.9402 -30.9402 -12.3552 -12.1937 -11.1646 -10.8955 -10.7707 -10.7148 -1.7925 -1.6718 7.0214 7.0238 8.4031 8.4433 8.8802 8.9430 11.3775 11.4149 14.0503 14.0894 15.2974 15.3407 17.3949 17.4620 k = 0.4091 0.1575 0.6124 ( 1153 PWs) bands (ev): -30.9403 -30.9403 -12.3546 -12.1945 -11.1641 -10.8972 -10.7678 -10.7127 -1.7936 -1.6742 7.0037 7.0059 8.4405 8.4847 8.8563 8.9167 11.3813 11.4152 14.1043 14.1407 15.2361 15.2797 17.4382 17.5070 k = 0.4034 0.1673 0.6124 ( 1155 PWs) bands (ev): -30.9404 -30.9404 -12.3542 -12.1953 -11.1638 -10.8988 -10.7652 -10.7109 -1.7946 -1.6763 6.9885 6.9906 8.4773 8.5258 8.8310 8.8886 11.3846 11.4151 14.1579 14.1912 15.1766 15.2202 17.4813 17.5515 k = 0.3977 0.1771 0.6124 ( 1155 PWs) bands (ev): -30.9405 -30.9405 -12.3538 -12.1959 -11.1635 -10.9000 -10.7631 -10.7093 -1.7955 -1.6781 6.9759 6.9778 8.5130 8.5663 8.8048 8.8589 11.3873 11.4147 14.2096 14.2391 15.1207 15.1643 17.5242 17.5952 k = 0.3920 0.1870 0.6124 ( 1155 PWs) bands (ev): -30.9405 -30.9405 -12.3535 -12.1964 -11.1633 -10.9010 -10.7615 -10.7081 -1.7961 -1.6795 6.9660 6.9678 8.5471 8.6060 8.7782 8.8276 11.3895 11.4143 14.2567 14.2817 15.0712 15.1144 17.5666 17.6374 k = 0.3864 0.1968 0.6124 ( 1150 PWs) bands (ev): -30.9406 -30.9406 -12.3533 -12.1968 -11.1631 -10.9017 -10.7602 -10.7072 -1.7966 -1.6805 6.9589 6.9606 8.5781 8.6447 8.7527 8.7951 11.3911 11.4138 14.2961 14.3155 15.0315 15.0742 17.6080 17.6758 k = 0.3807 0.2067 0.6124 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1970 -11.1630 -10.9021 -10.7595 -10.7067 -1.7969 -1.6812 6.9546 6.9563 8.6026 8.6812 8.7314 8.7621 11.3921 11.4135 14.3234 14.3368 15.0053 15.0475 17.6477 17.6991 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.3692 0.2132 0.6030 ( 1154 PWs) bands (ev): -30.9409 -30.9409 -12.3527 -12.1930 -11.1654 -10.8952 -10.7622 -10.7048 -1.8011 -1.6832 6.9979 6.9998 8.5724 8.6664 8.6922 8.7100 11.4156 11.4350 14.3639 14.3716 14.9240 14.9655 17.7186 17.7248 k = 0.3635 0.2098 0.5935 ( 1154 PWs) bands (ev): -30.9413 -30.9413 -12.3520 -12.1891 -11.1671 -10.8884 -10.7646 -10.7027 -1.8057 -1.6858 7.0426 7.0448 8.5293 8.6230 8.6635 8.6804 11.4446 11.4626 14.3962 14.4015 14.8524 14.8935 17.7427 17.7704 k = 0.3577 0.2065 0.5841 ( 1154 PWs) bands (ev): -30.9417 -30.9417 -12.3510 -12.1853 -11.1683 -10.8819 -10.7663 -10.7003 -1.8107 -1.6891 7.0871 7.0897 8.4836 8.5764 8.6350 8.6505 11.4797 11.4963 14.4300 14.4329 14.7817 14.8223 17.7596 17.8154 k = 0.3519 0.2032 0.5747 ( 1150 PWs) bands (ev): -30.9422 -30.9422 -12.3497 -12.1818 -11.1687 -10.8759 -10.7672 -10.6975 -1.8161 -1.6933 7.1312 7.1343 8.4354 8.5269 8.6065 8.6207 11.5211 11.5365 14.4649 14.4655 14.7118 14.7521 17.7700 17.8569 k = 0.3462 0.1999 0.5653 ( 1150 PWs) bands (ev): -30.9427 -30.9427 -12.3481 -12.1785 -11.1684 -10.8704 -10.7672 -10.6945 -1.8222 -1.6983 7.1747 7.1783 8.3850 8.4749 8.5777 8.5908 11.5689 11.5832 14.4986 14.5001 14.6432 14.6832 17.7744 17.8677 k = 0.3404 0.1965 0.5558 ( 1142 PWs) bands (ev): -30.9433 -30.9433 -12.3461 -12.1754 -11.1674 -10.8655 -10.7661 -10.6911 -1.8287 -1.7042 7.2175 7.2218 8.3326 8.4207 8.5489 8.5608 11.6231 11.6364 14.5305 14.5343 14.5771 14.6166 17.7737 17.8653 k = 0.3346 0.1932 0.5464 ( 1142 PWs) bands (ev): -30.9439 -30.9439 -12.3438 -12.1724 -11.1656 -10.8613 -10.7640 -10.6874 -1.8358 -1.7109 7.2595 7.2645 8.2783 8.3645 8.5198 8.5309 11.6837 11.6961 14.5063 14.5397 14.5683 14.5799 17.7683 17.8579 k = 0.3288 0.1899 0.5370 ( 1143 PWs) bands (ev): -30.9446 -30.9446 -12.3411 -12.1695 -11.1630 -10.8577 -10.7608 -10.6835 -1.8435 -1.7185 7.3005 7.3063 8.2225 8.3066 8.4907 8.5010 11.7505 11.7620 14.4424 14.4794 14.5998 14.6093 17.7589 17.8462 k = 0.3231 0.1865 0.5276 ( 1155 PWs) bands (ev): -30.9454 -30.9454 -12.3381 -12.1668 -11.1595 -10.8547 -10.7566 -10.6793 -1.8518 -1.7271 7.3403 7.3470 8.1654 8.2472 8.4615 8.4712 11.8232 11.8340 14.3791 14.4163 14.6311 14.6419 17.7459 17.8306 k = 0.3173 0.1832 0.5182 ( 1165 PWs) bands (ev): -30.9462 -30.9462 -12.3347 -12.1642 -11.1553 -10.8523 -10.7514 -10.6749 -1.8607 -1.7365 7.3790 7.3866 8.1073 8.1867 8.4323 8.4414 11.9015 11.9116 14.3175 14.3544 14.6609 14.6733 17.7297 17.8115 k = 0.3115 0.1799 0.5087 ( 1165 PWs) bands (ev): -30.9471 -30.9471 -12.3308 -12.1617 -11.1502 -10.8501 -10.7453 -10.6703 -1.8702 -1.7468 7.4164 7.4251 8.0485 8.1254 8.4032 8.4119 11.9852 11.9946 14.2576 14.2943 14.6888 14.7028 17.7108 17.7892 k = 0.3058 0.1765 0.4993 ( 1165 PWs) bands (ev): -30.9480 -30.9480 -12.3266 -12.1591 -11.1443 -10.8483 -10.7386 -10.6654 -1.8804 -1.7581 7.4524 7.4623 7.9895 8.0637 8.3741 8.3825 12.0736 12.0824 14.1997 14.2361 14.7145 14.7299 17.6894 17.7639 k = 0.3000 0.1732 0.4899 ( 1165 PWs) bands (ev): -30.9490 -30.9490 -12.3219 -12.1566 -11.1376 -10.8465 -10.7313 -10.6603 -1.8912 -1.7703 7.4870 7.4981 7.9303 8.0017 8.3452 8.3533 12.1664 12.1746 14.1439 14.1799 14.7373 14.7541 17.6656 17.7355 k = 0.2942 0.1699 0.4805 ( 1165 PWs) bands (ev): -30.9501 -30.9501 -12.3169 -12.1541 -11.1301 -10.8447 -10.7235 -10.6551 -1.9027 -1.7833 7.5199 7.5325 7.8716 7.9399 8.3164 8.3243 12.2629 12.2705 14.0904 14.1260 14.7572 14.7753 17.6395 17.7041 k = 0.2885 0.1665 0.4711 ( 1163 PWs) bands (ev): -30.9512 -30.9512 -12.3113 -12.1515 -11.1218 -10.8429 -10.7154 -10.6497 -1.9148 -1.7973 7.5510 7.5653 7.8135 7.8785 8.2879 8.2955 12.3624 12.3695 14.0391 14.0744 14.7738 14.7930 17.6109 17.6693 k = 0.2827 0.1632 0.4616 ( 1167 PWs) bands (ev): -30.9524 -30.9524 -12.3053 -12.1488 -11.1127 -10.8408 -10.7070 -10.6441 -1.9276 -1.8122 7.5796 7.5963 7.7569 7.8178 8.2595 8.2669 12.4643 12.4709 13.9903 14.0253 14.7870 14.8072 17.5797 17.6309 k = 0.2769 0.1599 0.4522 ( 1167 PWs) bands (ev): -30.9537 -30.9537 -12.2989 -12.1460 -11.1029 -10.8385 -10.6983 -10.6384 -1.9411 -1.8280 7.6038 7.6255 7.7041 7.7583 8.2313 8.2386 12.5677 12.5739 13.9441 13.9787 14.7966 14.8178 17.5454 17.5884 k = 0.2712 0.1566 0.4428 ( 1163 PWs) bands (ev): -30.9550 -30.9550 -12.2920 -12.1430 -11.0923 -10.8359 -10.6896 -10.6327 -1.9552 -1.8446 7.6100 7.6507 7.6688 7.7021 8.2034 8.2107 12.6719 12.6776 13.9006 13.9348 14.8026 14.8246 17.5077 17.5416 k = 0.2654 0.1532 0.4334 ( 1163 PWs) bands (ev): -30.9563 -30.9563 -12.2847 -12.1398 -11.0811 -10.8330 -10.6807 -10.6268 -1.9701 -1.8621 7.5740 7.6355 7.6752 7.6859 8.1758 8.1829 12.7758 12.7811 13.8598 13.8937 14.8050 14.8279 17.4664 17.4905 k = 0.2596 0.1499 0.4240 ( 1163 PWs) bands (ev): -30.9578 -30.9578 -12.2769 -12.1364 -11.0692 -10.8297 -10.6718 -10.6208 -1.9856 -1.8805 7.5248 7.5821 7.6946 7.7076 8.1484 8.1555 12.8784 12.8834 13.8219 13.8555 14.8040 14.8276 17.4214 17.4353 k = 0.2538 0.1466 0.4145 ( 1163 PWs) bands (ev): -30.9593 -30.9593 -12.2687 -12.1328 -11.0567 -10.8260 -10.6628 -10.6148 -2.0018 -1.8998 7.4747 7.5283 7.7147 7.7296 8.1213 8.1284 12.9787 12.9834 13.7869 13.8202 14.7998 14.8240 17.3733 17.3770 k = 0.2481 0.1432 0.4051 ( 1163 PWs) bands (ev): -30.9608 -30.9608 -12.2600 -12.1289 -11.0436 -10.8219 -10.6539 -10.6087 -2.0186 -1.9198 7.4258 7.4760 7.7337 7.7501 8.0946 8.1015 13.0754 13.0798 13.7550 13.7880 14.7925 14.8173 17.3170 17.3230 k = 0.2423 0.1399 0.3957 ( 1167 PWs) bands (ev): -30.9625 -30.9625 -12.2509 -12.1248 -11.0299 -10.8174 -10.6450 -10.6027 -2.0362 -1.9407 7.3787 7.4256 7.7511 7.7686 8.0680 8.0750 13.1673 13.1714 13.7262 13.7588 14.7824 14.8078 17.2568 17.2718 k = 0.2365 0.1366 0.3863 ( 1167 PWs) bands (ev): -30.9641 -30.9641 -12.2414 -12.1204 -11.0156 -10.8125 -10.6362 -10.5966 -2.0544 -1.9623 7.3335 7.3774 7.7666 7.7852 8.0419 8.0488 13.2531 13.2570 13.7006 13.7329 14.7698 14.7959 17.1984 17.2214 k = 0.2308 0.1332 0.3768 ( 1163 PWs) bands (ev): -30.9658 -30.9658 -12.2315 -12.1157 -11.0009 -10.8071 -10.6274 -10.5904 -2.0732 -1.9848 7.2907 7.3316 7.7802 7.7996 8.0162 8.0231 13.3315 13.3350 13.6782 13.7102 14.7550 14.7818 17.1435 17.1738 k = 0.2250 0.1299 0.3674 ( 1167 PWs) bands (ev): -30.9676 -30.9676 -12.2212 -12.1107 -10.9856 -10.8013 -10.6188 -10.5843 -2.0928 -2.0080 7.2502 7.2882 7.7917 7.8120 7.9908 7.9977 13.4010 13.4041 13.6592 13.6909 14.7381 14.7659 17.0940 17.1306 k = 0.2192 0.1266 0.3580 ( 1163 PWs) bands (ev): -30.9694 -30.9694 -12.2106 -12.1054 -10.9699 -10.7950 -10.6102 -10.5783 -2.1129 -2.0318 7.2123 7.2475 7.8013 7.8222 7.9658 7.9727 13.4606 13.4632 13.6435 13.6748 14.7196 14.7484 17.0516 17.0937 k = 0.2135 0.1232 0.3486 ( 1163 PWs) bands (ev): -30.9713 -30.9713 -12.1996 -12.0998 -10.9538 -10.7883 -10.6018 -10.5722 -2.1337 -2.0564 7.1771 7.2094 7.8086 7.8301 7.9412 7.9481 13.5089 13.5108 13.6313 13.6622 14.6997 14.7298 17.0174 17.0644 k = 0.2077 0.1199 0.3392 ( 1163 PWs) bands (ev): -30.9732 -30.9732 -12.1884 -12.0939 -10.9373 -10.7811 -10.5936 -10.5662 -2.1551 -2.0817 7.1446 7.1742 7.8136 7.8357 7.9172 7.9241 13.5450 13.5462 13.6227 13.6530 14.6787 14.7103 16.9926 17.0437 k = 0.2019 0.1166 0.3297 ( 1165 PWs) bands (ev): -30.9751 -30.9751 -12.1769 -12.0878 -10.9205 -10.7734 -10.5855 -10.5603 -2.1771 -2.1075 7.1150 7.1419 7.8163 7.8387 7.8939 7.9006 13.5681 13.5685 13.6176 13.6472 14.6570 14.6903 16.9778 17.0324 k = 0.1962 0.1132 0.3203 ( 1169 PWs) bands (ev): -30.9771 -30.9771 -12.1651 -12.0814 -10.9033 -10.7653 -10.5776 -10.5545 -2.1997 -2.1340 7.0883 7.1126 7.8164 7.8385 7.8719 7.8780 13.5774 13.5779 13.6159 13.6447 14.6352 14.6701 16.9730 17.0305 k = 0.1904 0.1099 0.3109 ( 1169 PWs) bands (ev): -30.9790 -30.9790 -12.1532 -12.0748 -10.8858 -10.7568 -10.5699 -10.5487 -2.2229 -2.1610 7.0646 7.0864 7.8135 7.8325 7.8540 7.8569 13.5728 13.5749 13.6170 13.6455 14.6137 14.6504 16.9779 17.0378 k = 0.1846 0.1066 0.3015 ( 1169 PWs) bands (ev): -30.9810 -30.9810 -12.1411 -12.0679 -10.8681 -10.7478 -10.5624 -10.5430 -2.2465 -2.1884 7.0440 7.0633 7.8062 7.8167 7.8385 7.8443 13.5548 13.5588 13.6213 13.6499 14.5933 14.6316 16.9920 17.0537 k = 0.1788 0.1033 0.2921 ( 1167 PWs) bands (ev): -30.9830 -30.9830 -12.1290 -12.0608 -10.8501 -10.7384 -10.5551 -10.5375 -2.2706 -2.2164 7.0264 7.0433 7.7930 7.7963 7.8244 7.8375 13.5239 13.5296 13.6291 13.6577 14.5744 14.6142 17.0140 17.0771 k = 0.1731 0.0999 0.2826 ( 1167 PWs) bands (ev): -30.9851 -30.9851 -12.1167 -12.0536 -10.8319 -10.7286 -10.5480 -10.5320 -2.2952 -2.2447 7.0119 7.0265 7.7751 7.7752 7.8134 7.8300 13.4807 13.4880 13.6406 13.6690 14.5577 14.5986 17.0427 17.1067 k = 0.1673 0.0966 0.2732 ( 1175 PWs) bands (ev): -30.9871 -30.9871 -12.1044 -12.0462 -10.8136 -10.7184 -10.5411 -10.5267 -2.3201 -2.2733 7.0004 7.0128 7.7539 7.7555 7.8029 7.8210 13.4265 13.4348 13.6554 13.6836 14.5433 14.5851 17.0768 17.1413 k = 0.1615 0.0933 0.2638 ( 1175 PWs) bands (ev): -30.9891 -30.9891 -12.0922 -12.0387 -10.7952 -10.7078 -10.5344 -10.5214 -2.3454 -2.3022 6.9921 7.0024 7.7329 7.7353 7.7917 7.8104 13.3624 13.3715 13.6736 13.7016 14.5317 14.5740 17.1150 17.1795 k = 0.1558 0.0899 0.2544 ( 1171 PWs) bands (ev): -30.9912 -30.9912 -12.0800 -12.0311 -10.7767 -10.6969 -10.5280 -10.5164 -2.3710 -2.3313 6.9869 6.9951 7.7124 7.7152 7.7794 7.7982 13.2896 13.2993 13.6950 13.7227 14.5228 14.5652 17.1560 17.2202 k = 0.1500 0.0866 0.2449 ( 1165 PWs) bands (ev): -30.9932 -30.9932 -12.0679 -12.0234 -10.7582 -10.6856 -10.5218 -10.5114 -2.3968 -2.3605 6.9847 6.9910 7.6923 7.6953 7.7658 7.7846 13.2095 13.2194 13.7196 13.7470 14.5166 14.5588 17.1988 17.2624 k = 0.1442 0.0833 0.2355 ( 1167 PWs) bands (ev): -30.9952 -30.9952 -12.0559 -12.0157 -10.7397 -10.6740 -10.5159 -10.5067 -2.4227 -2.3897 6.9855 6.9899 7.6727 7.6758 7.7511 7.7696 13.1231 13.1330 13.7473 13.7743 14.5129 14.5547 17.2422 17.3049 k = 0.1385 0.0799 0.2261 ( 1171 PWs) bands (ev): -30.9972 -30.9972 -12.0442 -12.0080 -10.7213 -10.6622 -10.5102 -10.5020 -2.4488 -2.4189 6.9891 6.9918 7.6536 7.6566 7.7352 7.7533 13.0316 13.0414 13.7778 13.8045 14.5117 14.5528 17.2857 17.3473 k = 0.1327 0.0766 0.2167 ( 1167 PWs) bands (ev): -30.9991 -30.9991 -12.0326 -12.0003 -10.7030 -10.6501 -10.5048 -10.4976 -2.4748 -2.4480 6.9957 6.9968 7.6350 7.6380 7.7184 7.7361 12.9362 12.9457 13.8112 13.8375 14.5126 14.5528 17.3288 17.3890 k = 0.1269 0.0733 0.2073 ( 1169 PWs) bands (ev): -31.0010 -31.0010 -12.0214 -11.9926 -10.6849 -10.6379 -10.4995 -10.4933 -2.5008 -2.4768 7.0045 7.0048 7.6170 7.6199 7.7007 7.7179 12.8377 12.8467 13.8472 13.8732 14.5154 14.5547 17.3709 17.4295 k = 0.1212 0.0699 0.1978 ( 1169 PWs) bands (ev): -31.0029 -31.0029 -12.0105 -11.9851 -10.6670 -10.6255 -10.4946 -10.4891 -2.5267 -2.5054 7.0149 7.0166 7.5996 7.6024 7.6824 7.6990 12.7371 12.7456 13.8858 13.9112 14.5200 14.5582 17.4120 17.4688 k = 0.1154 0.0666 0.1884 ( 1169 PWs) bands (ev): -31.0047 -31.0047 -11.9999 -11.9776 -10.6494 -10.6130 -10.4899 -10.4852 -2.5522 -2.5335 7.0279 7.0308 7.5828 7.5855 7.6636 7.6796 12.6352 12.6431 13.9266 13.9516 14.5261 14.5631 17.4518 17.5067 k = 0.1096 0.0633 0.1790 ( 1169 PWs) bands (ev): -31.0065 -31.0065 -11.9896 -11.9704 -10.6321 -10.6005 -10.4854 -10.4814 -2.5775 -2.5611 7.0433 7.0473 7.5666 7.5692 7.6445 7.6597 12.5326 12.5399 13.9695 13.9940 14.5335 14.5691 17.4902 17.5431 k = 0.1038 0.0600 0.1696 ( 1175 PWs) bands (ev): -31.0082 -31.0082 -11.9799 -11.9632 -10.6152 -10.5880 -10.4812 -10.4778 -2.6023 -2.5882 7.0609 7.0659 7.5511 7.5535 7.6252 7.6397 12.4302 12.4368 14.0142 14.0382 14.5418 14.5761 17.5274 17.5781 k = 0.0981 0.0566 0.1602 ( 1175 PWs) bands (ev): -31.0099 -31.0099 -11.9705 -11.9563 -10.5988 -10.5756 -10.4772 -10.4743 -2.6266 -2.6145 7.0805 7.0864 7.5363 7.5385 7.6059 7.6196 12.3286 12.3345 14.0605 14.0840 14.5511 14.5839 17.5632 17.6116 k = 0.0923 0.0533 0.1507 ( 1175 PWs) bands (ev): -31.0115 -31.0115 -11.9616 -11.9497 -10.5829 -10.5634 -10.4735 -10.4711 -2.6502 -2.6400 7.1019 7.1085 7.5222 7.5242 7.5868 7.5997 12.2284 12.2337 14.1082 14.1310 14.5609 14.5922 17.5978 17.6438 k = 0.0865 0.0500 0.1413 ( 1175 PWs) bands (ev): -31.0130 -31.0130 -11.9531 -11.9432 -10.5676 -10.5513 -10.4700 -10.4681 -2.6731 -2.6646 7.1248 7.1319 7.5088 7.5106 7.5680 7.5801 12.1302 12.1348 14.1567 14.1789 14.5712 14.6009 17.6312 17.6747 k = 0.0808 0.0466 0.1319 ( 1183 PWs) bands (ev): -31.0145 -31.0145 -11.9452 -11.9371 -10.5530 -10.5396 -10.4668 -10.4652 -2.6952 -2.6881 7.1489 7.1564 7.4961 7.4978 7.5497 7.5609 12.0345 12.0385 14.2059 14.2272 14.5817 14.6097 17.6633 17.7042 k = 0.0750 0.0433 0.1225 ( 1183 PWs) bands (ev): -31.0159 -31.0159 -11.9378 -11.9313 -10.5391 -10.5283 -10.4638 -10.4625 -2.7163 -2.7105 7.1740 7.1818 7.4843 7.4857 7.5321 7.5424 11.9421 11.9454 14.2553 14.2758 14.5922 14.6185 17.6941 17.7324 k = 0.0692 0.0400 0.1131 ( 1185 PWs) bands (ev): -31.0172 -31.0172 -11.9309 -11.9258 -10.5259 -10.5173 -10.4610 -10.4600 -2.7363 -2.7318 7.1996 7.2075 7.4732 7.4744 7.5152 7.5246 11.8533 11.8561 14.3044 14.3240 14.6027 14.6272 17.7237 17.7593 k = 0.0635 0.0366 0.1036 ( 1185 PWs) bands (ev): -31.0184 -31.0184 -11.9246 -11.9206 -10.5136 -10.5069 -10.4585 -10.4577 -2.7552 -2.7517 7.2254 7.2333 7.4630 7.4639 7.4992 7.5077 11.7688 11.7711 14.3529 14.3715 14.6129 14.6356 17.7518 17.7846 k = 0.0577 0.0333 0.0942 ( 1189 PWs) bands (ev): -31.0195 -31.0195 -11.9188 -11.9158 -10.5022 -10.4971 -10.4562 -10.4556 -2.7729 -2.7702 7.2509 7.2587 7.4536 7.4542 7.4843 7.4918 11.6892 11.6910 14.4001 14.4176 14.6227 14.6435 17.7784 17.8084 k = 0.0519 0.0300 0.0848 ( 1189 PWs) bands (ev): -31.0205 -31.0205 -11.9136 -11.9114 -10.4917 -10.4880 -10.4542 -10.4537 -2.7891 -2.7872 7.2759 7.2834 7.4450 7.4454 7.4705 7.4770 11.6150 11.6163 14.4456 14.4619 14.6320 14.6508 17.8034 17.8304 k = 0.0462 0.0266 0.0754 ( 1189 PWs) bands (ev): -31.0214 -31.0214 -11.9089 -11.9074 -10.4822 -10.4795 -10.4523 -10.4520 -2.8040 -2.8026 7.2999 7.3070 7.4373 7.4374 7.4580 7.4635 11.5467 11.5477 14.4887 14.5037 14.6407 14.6575 17.8265 17.8506 k = 0.0404 0.0233 0.0659 ( 1189 PWs) bands (ev): -31.0222 -31.0222 -11.9048 -11.9038 -10.4737 -10.4719 -10.4507 -10.4505 -2.8173 -2.8164 7.3225 7.3290 7.4302 7.4306 7.4468 7.4513 11.4849 11.4856 14.5289 14.5424 14.6487 14.6635 17.8476 17.8686 k = 0.0346 0.0200 0.0565 ( 1189 PWs) bands (ev): -31.0230 -31.0230 -11.9013 -11.9006 -10.4663 -10.4652 -10.4493 -10.4492 -2.8290 -2.8284 7.3432 7.3491 7.4238 7.4246 7.4371 7.4406 11.4301 11.4306 14.5656 14.5774 14.6559 14.6687 17.8664 17.8842 k = 0.0288 0.0167 0.0471 ( 1199 PWs) bands (ev): -31.0236 -31.0236 -11.8983 -11.8979 -10.4600 -10.4593 -10.4482 -10.4481 -2.8391 -2.8387 7.3615 7.3666 7.4183 7.4195 7.4289 7.4313 11.3828 11.3831 14.5980 14.6082 14.6623 14.6729 17.8827 17.8971 k = 0.0231 0.0133 0.0377 ( 1199 PWs) bands (ev): -31.0241 -31.0241 -11.8959 -11.8957 -10.4548 -10.4544 -10.4472 -10.4472 -2.8474 -2.8472 7.3772 7.3814 7.4138 7.4154 7.4223 7.4236 11.3434 11.3435 14.6257 14.6340 14.6677 14.6763 17.8960 17.9069 k = 0.0173 0.0100 0.0283 ( 1203 PWs) bands (ev): -31.0245 -31.0245 -11.8940 -11.8939 -10.4507 -10.4506 -10.4465 -10.4465 -2.8540 -2.8539 7.3896 7.3930 7.4104 7.4122 7.4173 7.4177 11.3123 11.3124 14.6482 14.6545 14.6723 14.6787 17.9061 17.9133 k = 0.0115 0.0067 0.0188 ( 1211 PWs) bands (ev): -31.0248 -31.0248 -11.8927 -11.8927 -10.4479 -10.4478 -10.4460 -10.4460 -2.8587 -2.8586 7.3983 7.4003 7.4088 7.4102 7.4136 7.4138 11.2899 11.2899 14.6648 14.6691 14.6758 14.6801 17.9127 17.9165 k = 0.0058 0.0033 0.0094 ( 1211 PWs) bands (ev): -31.0249 -31.0249 -11.8919 -11.8919 -10.4461 -10.4461 -10.4457 -10.4457 -2.8615 -2.8615 7.4023 7.4027 7.4099 7.4101 7.4114 7.4117 11.2763 11.2763 14.6754 14.6776 14.6784 14.6806 17.9162 17.9176 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -31.0250 -31.0250 -11.8916 -11.8916 -10.4456 -10.4456 -10.4456 -10.4456 -2.8624 -2.8624 7.4029 7.4029 7.4108 7.4108 7.4108 7.4108 11.2718 11.2718 14.6799 14.6799 14.6799 14.6799 17.9175 17.9175 k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -31.0250 -31.0250 -11.8916 -11.8916 -10.4456 -10.4456 -10.4456 -10.4456 -2.8624 -2.8624 7.4029 7.4029 7.4108 7.4108 7.4108 7.4108 11.2718 11.2718 14.6799 14.6799 14.6799 14.6799 17.9175 17.9175 k = 0.0094 0.0054 0.0039 ( 1211 PWs) bands (ev): -31.0249 -31.0249 -11.8919 -11.8919 -10.4461 -10.4461 -10.4456 -10.4456 -2.8615 -2.8615 7.4025 7.4025 7.4101 7.4101 7.4113 7.4116 11.2763 11.2763 14.6762 14.6780 14.6780 14.6798 17.9165 17.9165 k = 0.0189 0.0109 0.0077 ( 1200 PWs) bands (ev): -31.0248 -31.0248 -11.8927 -11.8927 -10.4479 -10.4479 -10.4459 -10.4459 -2.8586 -2.8586 7.3997 7.3997 7.4097 7.4097 7.4129 7.4136 11.2899 11.2899 14.6690 14.6725 14.6725 14.6760 17.9124 17.9124 k = 0.0283 0.0163 0.0116 ( 1203 PWs) bands (ev): -31.0245 -31.0245 -11.8940 -11.8940 -10.4508 -10.4508 -10.4463 -10.4463 -2.8539 -2.8539 7.3922 7.3922 7.4116 7.4116 7.4158 7.4167 11.3124 11.3124 14.6582 14.6634 14.6634 14.6686 17.9028 17.9028 k = 0.0377 0.0218 0.0154 ( 1203 PWs) bands (ev): -31.0241 -31.0241 -11.8958 -11.8958 -10.4549 -10.4549 -10.4469 -10.4469 -2.8473 -2.8473 7.3810 7.3810 7.4154 7.4154 7.4198 7.4211 11.3436 11.3436 14.6441 14.6509 14.6509 14.6578 17.8877 17.8877 k = 0.0472 0.0272 0.0193 ( 1209 PWs) bands (ev): -31.0236 -31.0236 -11.8982 -11.8982 -10.4601 -10.4601 -10.4477 -10.4477 -2.8389 -2.8389 7.3668 7.3668 7.4203 7.4203 7.4249 7.4265 11.3831 11.3831 14.6270 14.6353 14.6353 14.6439 17.8674 17.8674 k = 0.0566 0.0327 0.0231 ( 1203 PWs) bands (ev): -31.0230 -31.0230 -11.9010 -11.9010 -10.4664 -10.4664 -10.4486 -10.4486 -2.8287 -2.8287 7.3501 7.3501 7.4266 7.4266 7.4312 7.4331 11.4306 11.4306 14.6072 14.6170 14.6170 14.6271 17.8428 17.8428 k = 0.0660 0.0381 0.0270 ( 1203 PWs) bands (ev): -31.0223 -31.0223 -11.9044 -11.9044 -10.4738 -10.4738 -10.4497 -10.4497 -2.8168 -2.8168 7.3313 7.3313 7.4339 7.4339 7.4386 7.4408 11.4854 11.4854 14.5851 14.5962 14.5962 14.6078 17.8142 17.8142 k = 0.0755 0.0436 0.0308 ( 1203 PWs) bands (ev): -31.0215 -31.0215 -11.9082 -11.9082 -10.4821 -10.4821 -10.4509 -10.4509 -2.8033 -2.8033 7.3107 7.3107 7.4422 7.4422 7.4470 7.4496 11.5472 11.5472 14.5611 14.5734 14.5734 14.5864 17.7820 17.7820 k = 0.0849 0.0490 0.0347 ( 1191 PWs) bands (ev): -31.0205 -31.0205 -11.9126 -11.9126 -10.4914 -10.4914 -10.4523 -10.4523 -2.7882 -2.7882 7.2888 7.2888 7.4517 7.4517 7.4566 7.4594 11.6154 11.6154 14.5356 14.5490 14.5490 14.5634 17.7467 17.7467 k = 0.0943 0.0545 0.0385 ( 1191 PWs) bands (ev): -31.0195 -31.0195 -11.9174 -11.9174 -10.5016 -10.5016 -10.4539 -10.4539 -2.7716 -2.7716 7.2661 7.2661 7.4620 7.4620 7.4670 7.4701 11.6894 11.6894 14.5090 14.5234 14.5234 14.5391 17.7088 17.7088 k = 0.1038 0.0599 0.0424 ( 1191 PWs) bands (ev): -31.0184 -31.0184 -11.9228 -11.9228 -10.5127 -10.5127 -10.4556 -10.4556 -2.7536 -2.7536 7.2428 7.2428 7.4732 7.4732 7.4783 7.4817 11.7686 11.7686 14.4818 14.4971 14.4971 14.5139 17.6686 17.6686 k = 0.1132 0.0654 0.0462 ( 1185 PWs) bands (ev): -31.0172 -31.0172 -11.9286 -11.9286 -10.5245 -10.5245 -10.4574 -10.4574 -2.7344 -2.7344 7.2196 7.2196 7.4852 7.4852 7.4905 7.4942 11.8524 11.8524 14.4542 14.4703 14.4703 14.4883 17.6267 17.6267 k = 0.1226 0.0708 0.0501 ( 1185 PWs) bands (ev): -31.0159 -31.0159 -11.9348 -11.9348 -10.5370 -10.5370 -10.4593 -10.4593 -2.7140 -2.7140 7.1966 7.1966 7.4980 7.4980 7.5034 7.5074 11.9402 11.9402 14.4269 14.4436 14.4436 14.4627 17.5833 17.5833 k = 0.1321 0.0763 0.0539 ( 1185 PWs) bands (ev): -31.0145 -31.0145 -11.9415 -11.9415 -10.5501 -10.5501 -10.4614 -10.4614 -2.6925 -2.6925 7.1742 7.1742 7.5115 7.5115 7.5171 7.5214 12.0313 12.0313 14.4000 14.4173 14.4173 14.4374 17.5389 17.5389 k = 0.1415 0.0817 0.0578 ( 1185 PWs) bands (ev): -31.0131 -31.0131 -11.9486 -11.9486 -10.5639 -10.5639 -10.4636 -10.4636 -2.6701 -2.6701 7.1528 7.1528 7.5256 7.5256 7.5314 7.5360 12.1250 12.1250 14.3739 14.3917 14.3917 14.4129 17.4941 17.4941 k = 0.1509 0.0871 0.0616 ( 1173 PWs) bands (ev): -31.0115 -31.0115 -11.9562 -11.9562 -10.5781 -10.5781 -10.4659 -10.4659 -2.6468 -2.6468 7.1328 7.1328 7.5404 7.5404 7.5464 7.5512 12.2209 12.2209 14.3492 14.3673 14.3673 14.3894 17.4491 17.4491 k = 0.1604 0.0926 0.0655 ( 1173 PWs) bands (ev): -31.0099 -31.0099 -11.9641 -11.9641 -10.5927 -10.5927 -10.4682 -10.4682 -2.6228 -2.6228 7.1142 7.1142 7.5555 7.5555 7.5618 7.5669 12.3181 12.3181 14.3259 14.3443 14.3443 14.3673 17.4043 17.4043 k = 0.1698 0.0980 0.0693 ( 1173 PWs) bands (ev): -31.0083 -31.0083 -11.9724 -11.9724 -10.6077 -10.6077 -10.4707 -10.4707 -2.5983 -2.5983 7.0975 7.0975 7.5711 7.5711 7.5777 7.5829 12.4160 12.4160 14.3043 14.3229 14.3229 14.3469 17.3600 17.3600 k = 0.1792 0.1035 0.0732 ( 1173 PWs) bands (ev): -31.0066 -31.0066 -11.9811 -11.9811 -10.6230 -10.6230 -10.4733 -10.4733 -2.5732 -2.5732 7.0828 7.0828 7.5871 7.5871 7.5939 7.5993 12.5140 12.5140 14.2848 14.3035 14.3035 14.3284 17.3166 17.3166 k = 0.1887 0.1089 0.0770 ( 1173 PWs) bands (ev): -31.0049 -31.0049 -11.9901 -11.9901 -10.6384 -10.6384 -10.4759 -10.4759 -2.5478 -2.5478 7.0702 7.0702 7.6033 7.6033 7.6103 7.6160 12.6113 12.6113 14.2677 14.2863 14.2863 14.3122 17.2743 17.2743 k = 0.1981 0.1144 0.0809 ( 1173 PWs) bands (ev): -31.0031 -31.0031 -11.9994 -11.9994 -10.6540 -10.6540 -10.4786 -10.4786 -2.5222 -2.5222 7.0601 7.0601 7.6197 7.6197 7.6270 7.6328 12.7074 12.7074 14.2530 14.2716 14.2716 14.2983 17.2332 17.2332 k = 0.2075 0.1198 0.0847 ( 1173 PWs) bands (ev): -31.0012 -31.0012 -12.0090 -12.0090 -10.6697 -10.6697 -10.4813 -10.4813 -2.4964 -2.4964 7.0523 7.0523 7.6361 7.6361 7.6437 7.6497 12.8014 12.8014 14.2410 14.2594 14.2594 14.2871 17.1935 17.1935 k = 0.2170 0.1253 0.0886 ( 1167 PWs) bands (ev): -30.9994 -30.9994 -12.0188 -12.0188 -10.6853 -10.6853 -10.4841 -10.4841 -2.4706 -2.4706 7.0472 7.0472 7.6527 7.6527 7.6605 7.6666 12.8928 12.8928 14.2320 14.2502 14.2502 14.2787 17.1552 17.1552 k = 0.2264 0.1307 0.0924 ( 1173 PWs) bands (ev): -30.9975 -30.9975 -12.0289 -12.0289 -10.7009 -10.7009 -10.4869 -10.4869 -2.4449 -2.4449 7.0446 7.0446 7.6691 7.6691 7.6772 7.6834 12.9807 12.9807 14.2259 14.2438 14.2438 14.2732 17.1181 17.1181 k = 0.2358 0.1362 0.0963 ( 1173 PWs) bands (ev): -30.9956 -30.9956 -12.0392 -12.0392 -10.7164 -10.7164 -10.4897 -10.4897 -2.4195 -2.4195 7.0447 7.0447 7.6854 7.6854 7.6938 7.7001 13.0647 13.0647 14.2230 14.2405 14.2405 14.2708 17.0823 17.0823 k = 0.2453 0.1416 0.1001 ( 1176 PWs) bands (ev): -30.9937 -30.9937 -12.0496 -12.0496 -10.7317 -10.7317 -10.4926 -10.4926 -2.3943 -2.3943 7.0476 7.0476 7.7016 7.7016 7.7102 7.7166 13.1440 13.1440 14.2234 14.2404 14.2404 14.2716 17.0473 17.0473 k = 0.2547 0.1471 0.1040 ( 1176 PWs) bands (ev): -30.9917 -30.9917 -12.0601 -12.0601 -10.7468 -10.7468 -10.4954 -10.4954 -2.3695 -2.3695 7.0531 7.0531 7.7174 7.7174 7.7264 7.7328 13.2182 13.2182 14.2271 14.2436 14.2436 14.2757 17.0127 17.0127 k = 0.2642 0.1525 0.1078 ( 1170 PWs) bands (ev): -30.9898 -30.9898 -12.0707 -12.0707 -10.7616 -10.7616 -10.4983 -10.4983 -2.3452 -2.3452 7.0614 7.0614 7.7330 7.7330 7.7422 7.7486 13.2867 13.2867 14.2343 14.2501 14.2501 14.2831 16.9780 16.9780 k = 0.2736 0.1580 0.1117 ( 1170 PWs) bands (ev): -30.9879 -30.9879 -12.0813 -12.0813 -10.7760 -10.7760 -10.5011 -10.5011 -2.3215 -2.3215 7.0721 7.0721 7.7482 7.7482 7.7576 7.7640 13.3492 13.3492 14.2448 14.2600 14.2600 14.2939 16.9426 16.9426 k = 0.2830 0.1634 0.1155 ( 1164 PWs) bands (ev): -30.9860 -30.9860 -12.0919 -12.0919 -10.7901 -10.7901 -10.5039 -10.5039 -2.2983 -2.2983 7.0854 7.0854 7.7629 7.7629 7.7726 7.7790 13.4053 13.4053 14.2589 14.2732 14.2732 14.3081 16.9059 16.9059 k = 0.2925 0.1688 0.1194 ( 1164 PWs) bands (ev): -30.9841 -30.9841 -12.1025 -12.1025 -10.8038 -10.8038 -10.5067 -10.5067 -2.2759 -2.2759 7.1010 7.1010 7.7771 7.7771 7.7871 7.7934 13.4547 13.4547 14.2764 14.2899 14.2899 14.3256 16.8672 16.8672 k = 0.3019 0.1743 0.1232 ( 1164 PWs) bands (ev): -30.9823 -30.9823 -12.1130 -12.1130 -10.8171 -10.8171 -10.5094 -10.5094 -2.2543 -2.2543 7.1189 7.1189 7.7909 7.7909 7.8010 7.8073 13.4975 13.4975 14.2972 14.3098 14.3098 14.3465 16.8259 16.8259 k = 0.3113 0.1797 0.1271 ( 1164 PWs) bands (ev): -30.9805 -30.9805 -12.1234 -12.1234 -10.8298 -10.8298 -10.5120 -10.5120 -2.2334 -2.2334 7.1388 7.1388 7.8040 7.8040 7.8144 7.8205 13.5336 13.5336 14.3214 14.3331 14.3331 14.3706 16.7818 16.7818 k = 0.3208 0.1852 0.1309 ( 1167 PWs) bands (ev): -30.9787 -30.9787 -12.1336 -12.1336 -10.8421 -10.8421 -10.5146 -10.5146 -2.2135 -2.2135 7.1606 7.1606 7.8166 7.8166 7.8271 7.8332 13.5631 13.5631 14.3488 14.3594 14.3594 14.3978 16.7347 16.7347 k = 0.3302 0.1906 0.1348 ( 1167 PWs) bands (ev): -30.9770 -30.9770 -12.1436 -12.1436 -10.8539 -10.8539 -10.5171 -10.5171 -2.1944 -2.1944 7.1840 7.1840 7.8285 7.8285 7.8392 7.8451 13.5863 13.5863 14.3794 14.3888 14.3888 14.4281 16.6847 16.6847 k = 0.3396 0.1961 0.1387 ( 1167 PWs) bands (ev): -30.9754 -30.9754 -12.1533 -12.1533 -10.8651 -10.8651 -10.5196 -10.5196 -2.1763 -2.1763 7.2089 7.2089 7.8398 7.8398 7.8507 7.8564 13.6036 13.6036 14.4128 14.4211 14.4211 14.4611 16.6321 16.6321 k = 0.3491 0.2015 0.1425 ( 1164 PWs) bands (ev): -30.9738 -30.9738 -12.1627 -12.1627 -10.8757 -10.8757 -10.5219 -10.5219 -2.1591 -2.1591 7.2349 7.2349 7.8504 7.8504 7.8615 7.8670 13.6154 13.6154 14.4490 14.4560 14.4560 14.4968 16.5775 16.5775 k = 0.3585 0.2070 0.1464 ( 1161 PWs) bands (ev): -30.9722 -30.9722 -12.1718 -12.1718 -10.8858 -10.8858 -10.5241 -10.5241 -2.1430 -2.1430 7.2618 7.2618 7.8604 7.8604 7.8717 7.8770 13.6220 13.6220 14.4877 14.4933 14.4933 14.5348 16.5215 16.5215 k = 0.3679 0.2124 0.1502 ( 1167 PWs) bands (ev): -30.9708 -30.9708 -12.1805 -12.1805 -10.8952 -10.8952 -10.5263 -10.5263 -2.1278 -2.1278 7.2891 7.2891 7.8697 7.8697 7.8811 7.8861 13.6241 13.6241 14.5285 14.5326 14.5326 14.5748 16.4649 16.4649 k = 0.3774 0.2179 0.1541 ( 1167 PWs) bands (ev): -30.9694 -30.9694 -12.1889 -12.1889 -10.9041 -10.9041 -10.5283 -10.5283 -2.1137 -2.1137 7.3167 7.3167 7.8783 7.8783 7.8899 7.8946 13.6222 13.6222 14.5713 14.5738 14.5738 14.6165 16.4086 16.4086 k = 0.3868 0.2233 0.1579 ( 1161 PWs) bands (ev): -30.9681 -30.9681 -12.1967 -12.1967 -10.9123 -10.9123 -10.5302 -10.5302 -2.1006 -2.1006 7.3443 7.3443 7.8863 7.8863 7.8980 7.9025 13.6170 13.6170 14.6154 14.6162 14.6162 14.6595 16.3534 16.3534 k = 0.3962 0.2288 0.1618 ( 1161 PWs) bands (ev): -30.9668 -30.9668 -12.2041 -12.2041 -10.9199 -10.9199 -10.5319 -10.5319 -2.0886 -2.0886 7.3713 7.3713 7.8936 7.8936 7.9054 7.9096 13.6090 13.6090 14.6596 14.6596 14.6606 14.7031 16.3001 16.3001 k = 0.4057 0.2342 0.1656 ( 1161 PWs) bands (ev): -30.9657 -30.9657 -12.2109 -12.2109 -10.9268 -10.9268 -10.5336 -10.5336 -2.0776 -2.0776 7.3976 7.3976 7.9003 7.9003 7.9121 7.9160 13.5990 13.5990 14.7032 14.7032 14.7062 14.7469 16.2494 16.2494 k = 0.4151 0.2397 0.1695 ( 1167 PWs) bands (ev): -30.9647 -30.9647 -12.2172 -12.2172 -10.9331 -10.9331 -10.5351 -10.5351 -2.0676 -2.0676 7.4226 7.4226 7.9062 7.9062 7.9182 7.9217 13.5875 13.5875 14.7465 14.7465 14.7516 14.7903 16.2019 16.2019 k = 0.4245 0.2451 0.1733 ( 1170 PWs) bands (ev): -30.9638 -30.9638 -12.2229 -12.2229 -10.9388 -10.9388 -10.5364 -10.5364 -2.0587 -2.0587 7.4461 7.4461 7.9115 7.9115 7.9236 7.9267 13.5751 13.5751 14.7888 14.7888 14.7962 14.8324 16.1582 16.1582 k = 0.4340 0.2505 0.1772 ( 1170 PWs) bands (ev): -30.9629 -30.9629 -12.2280 -12.2280 -10.9438 -10.9438 -10.5376 -10.5376 -2.0509 -2.0509 7.4679 7.4679 7.9162 7.9162 7.9283 7.9311 13.5626 13.5626 14.8293 14.8293 14.8391 14.8724 16.1188 16.1188 k = 0.4434 0.2560 0.1810 ( 1164 PWs) bands (ev): -30.9622 -30.9622 -12.2325 -12.2325 -10.9481 -10.9481 -10.5387 -10.5387 -2.0441 -2.0441 7.4875 7.4875 7.9203 7.9203 7.9325 7.9349 13.5505 13.5505 14.8672 14.8672 14.8796 14.9095 16.0839 16.0839 k = 0.4528 0.2614 0.1849 ( 1164 PWs) bands (ev): -30.9616 -30.9616 -12.2363 -12.2363 -10.9518 -10.9518 -10.5396 -10.5396 -2.0384 -2.0384 7.5046 7.5046 7.9237 7.9237 7.9360 7.9380 13.5392 13.5392 14.9015 14.9015 14.9167 14.9427 16.0540 16.0540 k = 0.4623 0.2669 0.1887 ( 1170 PWs) bands (ev): -30.9611 -30.9611 -12.2394 -12.2394 -10.9548 -10.9548 -10.5403 -10.5403 -2.0337 -2.0337 7.5189 7.5189 7.9264 7.9264 7.9389 7.9405 13.5293 13.5293 14.9312 14.9312 14.9494 14.9710 16.0292 16.0292 k = 0.4717 0.2723 0.1926 ( 1170 PWs) bands (ev): -30.9607 -30.9607 -12.2419 -12.2419 -10.9571 -10.9571 -10.5409 -10.5409 -2.0301 -2.0301 7.5304 7.5304 7.9286 7.9286 7.9412 7.9424 13.5211 13.5211 14.9555 14.9555 14.9767 14.9935 16.0098 16.0098 k = 0.4811 0.2778 0.1964 ( 1170 PWs) bands (ev): -30.9604 -30.9604 -12.2437 -12.2437 -10.9588 -10.9588 -10.5413 -10.5413 -2.0275 -2.0275 7.5387 7.5387 7.9302 7.9302 7.9428 7.9437 13.5150 13.5150 14.9736 14.9736 14.9979 15.0093 15.9958 15.9958 k = 0.4906 0.2832 0.2003 ( 1170 PWs) bands (ev): -30.9602 -30.9602 -12.2447 -12.2447 -10.9598 -10.9598 -10.5416 -10.5416 -2.0260 -2.0260 7.5437 7.5437 7.9311 7.9311 7.9439 7.9443 13.5113 13.5113 14.9847 14.9847 15.0121 15.0179 15.9874 15.9874 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -30.9602 -30.9602 -12.2451 -12.2451 -10.9601 -10.9601 -10.5416 -10.5416 -2.0254 -2.0254 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -30.9602 -30.9602 -12.2451 -12.2451 -10.9601 -10.9601 -10.5416 -10.5416 -2.0254 -2.0254 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 k = 0.5033 0.2792 0.2095 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2488 -12.2413 -10.9655 -10.9550 -10.5420 -10.5420 -2.0280 -2.0219 7.5447 7.5470 7.9305 7.9322 7.9445 7.9447 13.5063 13.5083 14.9830 14.9866 15.0155 15.0160 15.9893 15.9927 k = 0.5066 0.2697 0.2149 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2526 -12.2375 -10.9710 -10.9502 -10.5430 -10.5430 -2.0296 -2.0173 7.5450 7.5497 7.9286 7.9327 7.9453 7.9461 13.4970 13.5009 14.9681 14.9772 15.0063 15.0097 16.0068 16.0130 k = 0.5099 0.2602 0.2202 ( 1168 PWs) bands (ev): -30.9599 -30.9599 -12.2563 -12.2337 -10.9768 -10.9455 -10.5448 -10.5446 -2.0302 -2.0118 7.5463 7.5532 7.9250 7.9315 7.9481 7.9497 13.4821 13.4879 14.9435 14.9583 14.9947 15.0020 16.0362 16.0445 k = 0.5132 0.2507 0.2256 ( 1166 PWs) bands (ev): -30.9597 -30.9597 -12.2600 -12.2300 -10.9828 -10.9410 -10.5472 -10.5469 -2.0299 -2.0054 7.5485 7.5575 7.9194 7.9282 7.9536 7.9556 13.4615 13.4691 14.9111 14.9298 14.9828 14.9931 16.0763 16.0858 k = 0.5164 0.2412 0.2310 ( 1170 PWs) bands (ev): -30.9595 -30.9595 -12.2637 -12.2262 -10.9890 -10.9368 -10.5503 -10.5498 -2.0286 -1.9982 7.5514 7.5624 7.9123 7.9232 7.9614 7.9637 13.4351 13.4443 14.8736 14.8948 14.9700 14.9827 16.1258 16.1357 k = 0.5197 0.2317 0.2364 ( 1174 PWs) bands (ev): -30.9592 -30.9592 -12.2674 -12.2225 -10.9955 -10.9328 -10.5542 -10.5532 -2.0263 -1.9900 7.5549 7.5677 7.9040 7.9172 7.9713 7.9737 13.4027 13.4134 14.8334 14.8559 14.9559 14.9707 16.1835 16.1932 k = 0.5230 0.2222 0.2417 ( 1172 PWs) bands (ev): -30.9589 -30.9589 -12.2710 -12.2188 -11.0022 -10.9289 -10.5587 -10.5571 -2.0232 -1.9811 7.5588 7.5731 7.8951 7.9107 7.9830 7.9857 13.3643 13.3762 14.7925 14.8154 14.9406 14.9573 16.2486 16.2575 k = 0.5263 0.2127 0.2471 ( 1172 PWs) bands (ev): -30.9585 -30.9585 -12.2746 -12.2152 -11.0091 -10.9252 -10.5638 -10.5615 -2.0192 -1.9714 7.5627 7.5781 7.8860 7.9044 7.9964 7.9994 13.3199 13.3327 14.7524 14.7750 14.9241 14.9425 16.3201 16.3280 k = 0.5296 0.2032 0.2525 ( 1168 PWs) bands (ev): -30.9580 -30.9580 -12.2782 -12.2117 -11.0161 -10.9217 -10.5696 -10.5663 -2.0143 -1.9610 7.5661 7.5822 7.8774 7.8989 8.0116 8.0147 13.2694 13.2831 14.7142 14.7361 14.9067 14.9268 16.3975 16.4042 k = 0.5329 0.1937 0.2578 ( 1168 PWs) bands (ev): -30.9575 -30.9575 -12.2817 -12.2082 -11.0234 -10.9183 -10.5759 -10.5715 -2.0087 -1.9501 7.5686 7.5847 7.8700 7.8949 8.0283 8.0317 13.2131 13.2274 14.6788 14.6995 14.8886 14.9103 16.4801 16.4856 k = 0.5362 0.1842 0.2632 ( 1170 PWs) bands (ev): -30.9570 -30.9570 -12.2852 -12.2049 -11.0308 -10.9151 -10.5828 -10.5771 -2.0024 -1.9386 7.5693 7.5851 7.8645 7.8933 8.0466 8.0503 13.1513 13.1660 14.6466 14.6659 14.8702 14.8933 16.5674 16.5719 k = 0.5395 0.1747 0.2686 ( 1166 PWs) bands (ev): -30.9565 -30.9565 -12.2887 -12.2016 -11.0383 -10.9120 -10.5903 -10.5829 -1.9955 -1.9265 7.5675 7.5825 7.8620 7.8950 8.0664 8.0703 13.0845 13.0994 14.6180 14.6356 14.8517 14.8762 16.6589 16.6625 k = 0.5428 0.1652 0.2740 ( 1165 PWs) bands (ev): -30.9559 -30.9559 -12.2922 -12.1985 -11.0459 -10.9090 -10.5982 -10.5890 -1.9879 -1.9141 7.5627 7.5766 7.8631 7.9005 8.0875 8.0918 13.0130 13.0281 14.5930 14.6089 14.8334 14.8591 16.7538 16.7570 k = 0.5461 0.1557 0.2793 ( 1165 PWs) bands (ev): -30.9552 -30.9552 -12.2956 -12.1955 -11.0536 -10.9061 -10.6065 -10.5953 -1.9799 -1.9014 7.5545 7.5671 7.8684 7.9103 8.1099 8.1144 12.9377 12.9528 14.5715 14.5855 14.8155 14.8423 16.8514 16.8547 k = 0.5493 0.1462 0.2847 ( 1165 PWs) bands (ev): -30.9546 -30.9546 -12.2990 -12.1927 -11.0614 -10.9034 -10.6153 -10.6017 -1.9713 -1.8884 7.5427 7.5542 7.8781 7.9242 8.1334 8.1383 12.8590 12.8742 14.5532 14.5655 14.7983 14.8262 16.9507 16.9548 k = 0.5526 0.1367 0.2901 ( 1165 PWs) bands (ev): -30.9539 -30.9539 -12.3024 -12.1901 -11.0692 -10.9008 -10.6243 -10.6082 -1.9624 -1.8753 7.5275 7.5380 7.8922 7.9423 8.1581 8.1632 12.7776 12.7928 14.5379 14.5484 14.7820 14.8110 17.0507 17.0563 k = 0.5559 0.1272 0.2954 ( 1163 PWs) bands (ev): -30.9532 -30.9532 -12.3057 -12.1877 -11.0769 -10.8982 -10.6336 -10.6147 -1.9532 -1.8621 7.5094 7.5190 7.9103 7.9640 8.1837 8.1892 12.6943 12.7095 14.5251 14.5339 14.7669 14.7969 17.1499 17.1581 k = 0.5592 0.1177 0.3008 ( 1161 PWs) bands (ev): -30.9525 -30.9525 -12.3090 -12.1855 -11.0846 -10.8958 -10.6432 -10.6213 -1.9437 -1.8489 7.4888 7.4977 7.9320 7.9892 8.2102 8.2160 12.6096 12.6248 14.5145 14.5218 14.7532 14.7841 17.2467 17.2586 k = 0.5625 0.1083 0.3062 ( 1165 PWs) bands (ev): -30.9517 -30.9517 -12.3122 -12.1836 -11.0921 -10.8934 -10.6529 -10.6278 -1.9340 -1.8357 7.4662 7.4745 7.9570 8.0173 8.2374 8.2436 12.5241 12.5393 14.5057 14.5117 14.7411 14.7728 17.3392 17.3560 k = 0.5658 0.0988 0.3116 ( 1163 PWs) bands (ev): -30.9510 -30.9510 -12.3154 -12.1819 -11.0995 -10.8912 -10.6626 -10.6342 -1.9243 -1.8227 7.4420 7.4498 7.9849 8.0481 8.2652 8.2718 12.4385 12.4537 14.4984 14.5032 14.7309 14.7634 17.4255 17.4482 k = 0.5691 0.0893 0.3169 ( 1165 PWs) bands (ev): -30.9502 -30.9502 -12.3186 -12.1805 -11.1067 -10.8891 -10.6724 -10.6405 -1.9145 -1.8099 7.4165 7.4239 8.0153 8.0813 8.2935 8.3004 12.3532 12.3685 14.4923 14.4959 14.7225 14.7558 17.5035 17.5329 k = 0.5724 0.0798 0.3223 ( 1165 PWs) bands (ev): -30.9495 -30.9495 -12.3216 -12.1794 -11.1137 -10.8871 -10.6821 -10.6467 -1.9048 -1.7974 7.3902 7.3971 8.0478 8.1165 8.3222 8.3295 12.2688 12.2842 14.4869 14.4897 14.7163 14.7504 17.5718 17.6071 k = 0.5757 0.0703 0.3277 ( 1163 PWs) bands (ev): -30.9487 -30.9487 -12.3247 -12.1785 -11.1204 -10.8853 -10.6917 -10.6527 -1.8951 -1.7853 7.3631 7.3696 8.0823 8.1535 8.3510 8.3588 12.1858 12.2013 14.4820 14.4841 14.7124 14.7472 17.6291 17.6664 k = 0.5789 0.0608 0.3330 ( 1165 PWs) bands (ev): -30.9480 -30.9480 -12.3276 -12.1780 -11.1267 -10.8836 -10.7010 -10.6585 -1.8856 -1.7736 7.3355 7.3416 8.1185 8.1920 8.3800 8.3882 12.1047 12.1203 14.4773 14.4788 14.7110 14.7464 17.6753 17.7062 k = 0.5822 0.0513 0.3384 ( 1161 PWs) bands (ev): -30.9472 -30.9472 -12.3305 -12.1777 -11.1327 -10.8822 -10.7101 -10.6640 -1.8764 -1.7624 7.3076 7.3133 8.1560 8.2318 8.4089 8.4176 12.0259 12.0416 14.4725 14.4737 14.7121 14.7482 17.7109 17.7320 k = 0.5855 0.0418 0.3438 ( 1162 PWs) bands (ev): -30.9465 -30.9465 -12.3332 -12.1778 -11.1383 -10.8810 -10.7187 -10.6693 -1.8674 -1.7518 7.2795 7.2848 8.1945 8.2725 8.4376 8.4469 11.9498 11.9656 14.4674 14.4685 14.7159 14.7527 17.7372 17.7508 k = 0.5888 0.0323 0.3492 ( 1164 PWs) bands (ev): -30.9458 -30.9458 -12.3359 -12.1781 -11.1434 -10.8801 -10.7267 -10.6743 -1.8588 -1.7418 7.2513 7.2562 8.2338 8.3139 8.4659 8.4758 11.8770 11.8929 14.4618 14.4628 14.7225 14.7599 17.7558 17.7650 k = 0.5921 0.0228 0.3545 ( 1166 PWs) bands (ev): -30.9451 -30.9451 -12.3384 -12.1788 -11.1480 -10.8797 -10.7342 -10.6789 -1.8505 -1.7324 7.2231 7.2276 8.2735 8.3556 8.4938 8.5043 11.8077 11.8238 14.4554 14.4566 14.7321 14.7700 17.7681 17.7754 k = 0.5954 0.0133 0.3599 ( 1162 PWs) bands (ev): -30.9445 -30.9445 -12.3408 -12.1797 -11.1521 -10.8796 -10.7409 -10.6833 -1.8427 -1.7237 7.1950 7.1991 8.3133 8.3973 8.5211 8.5323 11.7424 11.7587 14.4481 14.4497 14.7446 14.7831 17.7750 17.7820 k = 0.5987 0.0038 0.3653 ( 1162 PWs) bands (ev): -30.9439 -30.9439 -12.3430 -12.1809 -11.1557 -10.8801 -10.7468 -10.6873 -1.8353 -1.7157 7.1671 7.1708 8.3528 8.4387 8.5476 8.5596 11.6815 11.6981 14.4399 14.4419 14.7602 14.7992 17.7772 17.7849 k = 0.6020-0.0057 0.3706 ( 1162 PWs) bands (ev): -30.9433 -30.9433 -12.3451 -12.1823 -11.1587 -10.8811 -10.7517 -10.6910 -1.8285 -1.7085 7.1394 7.1427 8.3916 8.4792 8.5732 8.5861 11.6254 11.6423 14.4305 14.4331 14.7789 14.8184 17.7754 17.7841 k = 0.6053-0.0152 0.3760 ( 1158 PWs) bands (ev): -30.9428 -30.9428 -12.3470 -12.1840 -11.1611 -10.8827 -10.7557 -10.6944 -1.8221 -1.7021 7.1119 7.1149 8.4294 8.5186 8.5979 8.6118 11.5745 11.5917 14.4199 14.4232 14.8007 14.8407 17.7701 17.7796 k = 0.6086-0.0247 0.3814 ( 1154 PWs) bands (ev): -30.9423 -30.9423 -12.3486 -12.1858 -11.1630 -10.8848 -10.7586 -10.6973 -1.8164 -1.6965 7.0847 7.0874 8.4657 8.5564 8.6215 8.6363 11.5290 11.5467 14.4081 14.4123 14.8257 14.8660 17.7617 17.7714 k = 0.6118-0.0342 0.3868 ( 1154 PWs) bands (ev): -30.9418 -30.9418 -12.3501 -12.1879 -11.1642 -10.8876 -10.7605 -10.6999 -1.8112 -1.6917 7.0577 7.0602 8.5002 8.5922 8.6439 8.6598 11.4894 11.5075 14.3951 14.4003 14.8538 14.8945 17.7508 17.7596 k = 0.6151-0.0437 0.3921 ( 1154 PWs) bands (ev): -30.9414 -30.9414 -12.3512 -12.1900 -11.1648 -10.8907 -10.7615 -10.7021 -1.8067 -1.6878 7.0311 7.0333 8.5324 8.6255 8.6651 8.6819 11.4557 11.4744 14.3810 14.3873 14.8849 14.9260 17.7377 17.7443 k = 0.6184-0.0532 0.3975 ( 1152 PWs) bands (ev): -30.9411 -30.9411 -12.3521 -12.1923 -11.1648 -10.8943 -10.7615 -10.7040 -1.8028 -1.6848 7.0048 7.0068 8.5622 8.6557 8.6851 8.7026 11.4283 11.4476 14.3659 14.3734 14.9191 14.9605 17.7228 17.7257 k = 0.6217-0.0627 0.4029 ( 1154 PWs) bands (ev): -30.9408 -30.9408 -12.3528 -12.1947 -11.1642 -10.8982 -10.7607 -10.7054 -1.7996 -1.6827 6.9788 6.9806 8.5891 8.6825 8.7040 8.7218 11.4072 11.4273 14.3500 14.3589 14.9562 14.9979 17.7038 17.7061 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.6193-0.0689 0.4175 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1970 -11.1630 -10.9021 -10.7595 -10.7067 -1.7969 -1.6812 6.9546 6.9563 8.6026 8.6812 8.7314 8.7621 11.3921 11.4135 14.3234 14.3368 15.0053 15.0475 17.6477 17.6991 k = 0.6136-0.0656 0.4268 ( 1150 PWs) bands (ev): -30.9406 -30.9406 -12.3533 -12.1968 -11.1631 -10.9017 -10.7602 -10.7072 -1.7966 -1.6805 6.9589 6.9606 8.5781 8.6447 8.7527 8.7951 11.3911 11.4138 14.2961 14.3155 15.0315 15.0742 17.6080 17.6758 k = 0.6080-0.0623 0.4361 ( 1155 PWs) bands (ev): -30.9405 -30.9405 -12.3535 -12.1964 -11.1633 -10.9010 -10.7615 -10.7081 -1.7961 -1.6795 6.9660 6.9678 8.5471 8.6060 8.7782 8.8276 11.3895 11.4143 14.2567 14.2817 15.0712 15.1144 17.5666 17.6374 k = 0.6023-0.0590 0.4454 ( 1155 PWs) bands (ev): -30.9405 -30.9405 -12.3538 -12.1959 -11.1635 -10.9000 -10.7631 -10.7093 -1.7955 -1.6781 6.9759 6.9778 8.5130 8.5663 8.8048 8.8589 11.3873 11.4147 14.2096 14.2391 15.1207 15.1643 17.5242 17.5952 k = 0.5966-0.0558 0.4546 ( 1155 PWs) bands (ev): -30.9404 -30.9404 -12.3542 -12.1953 -11.1638 -10.8988 -10.7652 -10.7109 -1.7946 -1.6763 6.9885 6.9906 8.4773 8.5258 8.8310 8.8886 11.3846 11.4151 14.1579 14.1912 15.1766 15.2202 17.4813 17.5515 k = 0.5909-0.0525 0.4639 ( 1153 PWs) bands (ev): -30.9403 -30.9403 -12.3546 -12.1945 -11.1641 -10.8972 -10.7678 -10.7127 -1.7936 -1.6742 7.0037 7.0059 8.4405 8.4847 8.8563 8.9167 11.3813 11.4152 14.1043 14.1407 15.2361 15.2797 17.4382 17.5070 k = 0.5852-0.0492 0.4732 ( 1161 PWs) bands (ev): -30.9402 -30.9402 -12.3552 -12.1937 -11.1646 -10.8955 -10.7707 -10.7148 -1.7925 -1.6718 7.0214 7.0238 8.4031 8.4433 8.8802 8.9430 11.3775 11.4149 14.0503 14.0894 15.2974 15.3407 17.3949 17.4620 k = 0.5795-0.0459 0.4825 ( 1161 PWs) bands (ev): -30.9401 -30.9401 -12.3557 -12.1927 -11.1651 -10.8934 -10.7739 -10.7172 -1.7912 -1.6692 7.0414 7.0439 8.3654 8.4018 8.9028 8.9674 11.3730 11.4142 13.9974 14.0390 15.3591 15.4018 17.3519 17.4170 k = 0.5739-0.0426 0.4918 ( 1163 PWs) bands (ev): -30.9400 -30.9400 -12.3564 -12.1917 -11.1656 -10.8911 -10.7774 -10.7197 -1.7898 -1.6664 7.0636 7.0662 8.3277 8.3604 8.9237 8.9899 11.3680 11.4130 13.9466 13.9903 15.4199 15.4620 17.3094 17.3721 k = 0.5682-0.0394 0.5010 ( 1165 PWs) bands (ev): -30.9399 -30.9399 -12.3570 -12.1907 -11.1663 -10.8886 -10.7812 -10.7225 -1.7883 -1.6635 7.0876 7.0904 8.2902 8.3194 8.9430 9.0105 11.3623 11.4111 13.8985 13.9442 15.4791 15.5201 17.2678 17.3278 k = 0.5625-0.0361 0.5103 ( 1164 PWs) bands (ev): -30.9398 -30.9398 -12.3577 -12.1897 -11.1670 -10.8857 -10.7852 -10.7253 -1.7868 -1.6604 7.1132 7.1162 8.2531 8.2789 8.9606 9.0292 11.3559 11.4085 13.8537 13.9014 15.5358 15.5755 17.2273 17.2845 k = 0.5568-0.0328 0.5196 ( 1164 PWs) bands (ev): -30.9396 -30.9396 -12.3584 -12.1886 -11.1677 -10.8827 -10.7894 -10.7282 -1.7852 -1.6574 7.1402 7.1434 8.2167 8.2392 8.9765 9.0461 11.3490 11.4053 13.8126 13.8621 15.5894 15.6275 17.1885 17.2423 k = 0.5511-0.0295 0.5289 ( 1164 PWs) bands (ev): -30.9395 -30.9395 -12.3591 -12.1876 -11.1685 -10.8794 -10.7939 -10.7311 -1.7837 -1.6544 7.1680 7.1713 8.1812 8.2006 8.9908 9.0610 11.3416 11.4014 13.7756 13.8268 15.6395 15.6754 17.1519 17.2020 k = 0.5455-0.0262 0.5381 ( 1166 PWs) bands (ev): -30.9394 -30.9394 -12.3598 -12.1866 -11.1694 -10.8758 -10.7984 -10.7339 -1.7821 -1.6515 7.1962 7.1997 8.1471 8.1636 9.0034 9.0742 11.3338 11.3969 13.7429 13.7956 15.6853 15.7187 17.1178 17.1638 k = 0.5398-0.0230 0.5474 ( 1166 PWs) bands (ev): -30.9393 -30.9393 -12.3604 -12.1856 -11.1702 -10.8720 -10.8031 -10.7366 -1.7806 -1.6487 7.2243 7.2279 8.1147 8.1285 9.0143 9.0855 11.3258 11.3918 13.7146 13.7686 15.7266 15.7570 17.0870 17.1283 k = 0.5341-0.0197 0.5567 ( 1166 PWs) bands (ev): -30.9392 -30.9391 -12.3610 -12.1848 -11.1711 -10.8680 -10.8080 -10.7391 -1.7792 -1.6462 7.2515 7.2552 8.0844 8.0960 9.0236 9.0952 11.3179 11.3865 13.6906 13.7458 15.7630 15.7898 17.0598 17.0961 k = 0.5284-0.0164 0.5660 ( 1162 PWs) bands (ev): -30.9390 -30.9390 -12.3616 -12.1840 -11.1719 -10.8638 -10.8129 -10.7413 -1.7779 -1.6439 7.2771 7.2808 8.0569 8.0667 9.0315 9.1033 11.3102 11.3811 13.6710 13.7272 15.7940 15.8169 17.0367 17.0677 k = 0.5227-0.0131 0.5753 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3621 -12.1834 -11.1726 -10.8594 -10.8180 -10.7432 -1.7768 -1.6419 7.3002 7.3037 8.0326 8.0414 9.0378 9.1098 11.3030 11.3758 13.6555 13.7125 15.8196 15.8381 17.0181 17.0434 k = 0.5170-0.0098 0.5845 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3625 -12.1829 -11.1733 -10.8547 -10.8232 -10.7447 -1.7759 -1.6403 7.3199 7.3230 8.0125 8.0207 9.0426 9.1148 11.2968 11.3711 13.6440 13.7016 15.8395 15.8535 17.0043 17.0238 k = 0.5114-0.0066 0.5938 ( 1164 PWs) bands (ev): -30.9388 -30.9388 -12.3628 -12.1825 -11.1738 -10.8500 -10.8283 -10.7458 -1.7752 -1.6390 7.3351 7.3375 7.9974 8.0055 9.0460 9.1183 11.2919 11.3672 13.6362 13.6941 15.8540 15.8632 16.9953 17.0091 k = 0.5057-0.0033 0.6031 ( 1172 PWs) bands (ev): -30.9388 -30.9388 -12.3630 -12.1823 -11.1741 -10.8452 -10.8334 -10.7465 -1.7748 -1.6383 7.3448 7.3463 7.9880 7.9961 9.0480 9.1203 11.2886 11.3646 13.6317 13.6899 15.8631 15.8677 16.9907 16.9997 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -30.9388 -30.9388 -12.3631 -12.1822 -11.1743 -10.8419 -10.8367 -10.7467 -1.7746 -1.6380 7.3485 7.3490 7.9848 7.9930 9.0486 9.1209 11.2875 11.3636 13.6303 13.6885 15.8669 15.8682 16.9895 16.9963 k = 0.5000-0.0000 0.6124 ( 1176 PWs) bands (ev): -30.9388 -30.9388 -12.3631 -12.1822 -11.1743 -10.8419 -10.8367 -10.7467 -1.7746 -1.6380 7.3485 7.3490 7.9848 7.9930 9.0486 9.1209 11.2875 11.3636 13.6303 13.6885 15.8669 15.8682 16.9895 16.9963 k = 0.5000 0.0067 0.6029 ( 1172 PWs) bands (ev): -30.9388 -30.9388 -12.3630 -12.1822 -11.1742 -10.8420 -10.8364 -10.7464 -1.7749 -1.6384 7.3483 7.3505 7.9838 7.9920 9.0472 9.1196 11.2897 11.3655 13.6316 13.6897 15.8601 15.8663 16.9927 17.0034 k = 0.5000 0.0134 0.5934 ( 1166 PWs) bands (ev): -30.9389 -30.9389 -12.3627 -12.1819 -11.1740 -10.8425 -10.8353 -10.7454 -1.7759 -1.6395 7.3491 7.3534 7.9807 7.9888 9.0430 9.1156 11.2965 11.3714 13.6353 13.6930 15.8445 15.8564 17.0044 17.0219 k = 0.5000 0.0201 0.5839 ( 1164 PWs) bands (ev): -30.9390 -30.9390 -12.3621 -12.1816 -11.1736 -10.8433 -10.8334 -10.7437 -1.7775 -1.6413 7.3510 7.3576 7.9757 7.9836 9.0359 9.1089 11.3077 11.3811 13.6414 13.6986 15.8216 15.8386 17.0251 17.0494 k = 0.5000 0.0269 0.5744 ( 1160 PWs) bands (ev): -30.9392 -30.9392 -12.3614 -12.1811 -11.1731 -10.8446 -10.8305 -10.7414 -1.7797 -1.6439 7.3542 7.3629 7.9688 7.9764 9.0260 9.0994 11.3236 11.3950 13.6499 13.7062 15.7926 15.8139 17.0540 17.0843 k = 0.5000 0.0336 0.5649 ( 1160 PWs) bands (ev): -30.9395 -30.9395 -12.3604 -12.1806 -11.1724 -10.8462 -10.8268 -10.7386 -1.7826 -1.6472 7.3586 7.3694 7.9602 7.9675 9.0129 9.0869 11.3441 11.4130 13.6607 13.7160 15.7587 15.7834 17.0895 17.1251 k = 0.5000 0.0403 0.5554 ( 1166 PWs) bands (ev): -30.9398 -30.9398 -12.3592 -12.1800 -11.1715 -10.8480 -10.8223 -10.7352 -1.7861 -1.6512 7.3641 7.3770 7.9500 7.9570 8.9968 9.0713 11.3694 11.4354 13.6737 13.7278 15.7212 15.7486 17.1302 17.1701 k = 0.5000 0.0470 0.5459 ( 1166 PWs) bands (ev): -30.9401 -30.9401 -12.3579 -12.1793 -11.1703 -10.8501 -10.8171 -10.7314 -1.7902 -1.6559 7.3707 7.3858 7.9385 7.9452 8.9776 9.0525 11.3994 11.4623 13.6889 13.7416 15.6811 15.7104 17.1746 17.2179 k = 0.5000 0.0537 0.5364 ( 1164 PWs) bands (ev): -30.9405 -30.9405 -12.3563 -12.1785 -11.1688 -10.8524 -10.8111 -10.7273 -1.7949 -1.6613 7.3785 7.3957 7.9260 7.9323 8.9553 9.0305 11.4342 11.4938 13.7061 13.7574 15.6392 15.6700 17.2213 17.2673 k = 0.5000 0.0604 0.5269 ( 1164 PWs) bands (ev): -30.9410 -30.9410 -12.3546 -12.1778 -11.1671 -10.8547 -10.8045 -10.7227 -1.8002 -1.6675 7.3873 7.4067 7.9127 7.9185 8.9299 9.0052 11.4738 11.5300 13.7252 13.7749 15.5964 15.6282 17.2689 17.3170 k = 0.5000 0.0671 0.5174 ( 1164 PWs) bands (ev): -30.9415 -30.9415 -12.3527 -12.1771 -11.1650 -10.8572 -10.7972 -10.7179 -1.8061 -1.6743 7.3971 7.4186 7.8987 7.9040 8.9015 8.9767 11.5181 11.5708 13.7461 13.7943 15.5531 15.5856 17.3165 17.3659 k = 0.5000 0.0738 0.5079 ( 1164 PWs) bands (ev): -30.9420 -30.9420 -12.3507 -12.1764 -11.1625 -10.8596 -10.7894 -10.7128 -1.8125 -1.6818 7.4079 7.4314 7.8844 7.8891 8.8703 8.9452 11.5671 11.6164 13.7688 13.8154 15.5098 15.5427 17.3629 17.4130 k = 0.5000 0.0806 0.4984 ( 1168 PWs) bands (ev): -30.9426 -30.9426 -12.3484 -12.1758 -11.1597 -10.8622 -10.7811 -10.7074 -1.8194 -1.6900 7.4195 7.4451 7.8698 7.8740 8.8363 8.9106 11.6206 11.6665 13.7931 13.8381 15.4670 15.5000 17.4071 17.4574 k = 0.5000 0.0873 0.4889 ( 1170 PWs) bands (ev): -30.9433 -30.9433 -12.3461 -12.1753 -11.1564 -10.8647 -10.7723 -10.7018 -1.8268 -1.6988 7.4320 7.4596 7.8553 7.8590 8.8000 8.8734 11.6784 11.7211 13.8190 13.8624 15.4248 15.4579 17.4484 17.4981 k = 0.5000 0.0940 0.4795 ( 1164 PWs) bands (ev): -30.9439 -30.9439 -12.3436 -12.1749 -11.1527 -10.8672 -10.7631 -10.6960 -1.8347 -1.7082 7.4452 7.4749 7.8410 7.8442 8.7615 8.8337 11.7403 11.7800 13.8465 13.8882 15.3836 15.4165 17.4860 17.5344 k = 0.5000 0.1007 0.4700 ( 1164 PWs) bands (ev): -30.9446 -30.9446 -12.3410 -12.1747 -11.1486 -10.8697 -10.7535 -10.6900 -1.8430 -1.7182 7.4590 7.4906 7.8271 7.8300 8.7212 8.7919 11.8060 11.8429 13.8754 13.9155 15.3434 15.3762 17.5189 17.5653 k = 0.5000 0.1074 0.4605 ( 1170 PWs) bands (ev): -30.9453 -30.9453 -12.3383 -12.1746 -11.1441 -10.8722 -10.7436 -10.6839 -1.8518 -1.7289 7.4734 7.5069 7.8136 7.8164 8.6792 8.7482 11.8753 11.9095 13.9056 13.9443 15.3045 15.3369 17.5466 17.5900 k = 0.5000 0.1141 0.4510 ( 1166 PWs) bands (ev): -30.9460 -30.9460 -12.3354 -12.1748 -11.1391 -10.8747 -10.7335 -10.6776 -1.8608 -1.7400 7.4881 7.5234 7.8008 7.8037 8.6362 8.7032 11.9479 11.9797 13.9373 13.9746 15.2669 15.2991 17.5682 17.6074 k = 0.5000 0.1208 0.4415 ( 1166 PWs) bands (ev): -30.9468 -30.9468 -12.3325 -12.1752 -11.1338 -10.8772 -10.7231 -10.6711 -1.8702 -1.7516 7.5030 7.5400 7.7888 7.7922 8.5922 8.6570 12.0234 12.0529 13.9703 14.0062 15.2309 15.2626 17.5825 17.6160 k = 0.5000 0.1276 0.4320 ( 1168 PWs) bands (ev): -30.9475 -30.9475 -12.3295 -12.1758 -11.1280 -10.8797 -10.7126 -10.6646 -1.8798 -1.7637 7.5178 7.5564 7.7779 7.7821 8.5478 8.6101 12.1014 12.1289 14.0046 14.0392 15.1964 15.2277 17.5873 17.6132 k = 0.5000 0.1343 0.4225 ( 1166 PWs) bands (ev): -30.9483 -30.9483 -12.3265 -12.1766 -11.1219 -10.8821 -10.7019 -10.6579 -1.8897 -1.7762 7.5323 7.5723 7.7684 7.7735 8.5032 8.5629 12.1816 12.2073 14.0402 14.0737 15.1636 15.1944 17.5764 17.5943 k = 0.5000 0.1410 0.4130 ( 1164 PWs) bands (ev): -30.9491 -30.9491 -12.3233 -12.1777 -11.1154 -10.8846 -10.6912 -10.6512 -1.8997 -1.7891 7.5462 7.5872 7.7607 7.7668 8.4587 8.5157 12.2635 12.2877 14.0771 14.1094 15.1326 15.1629 17.5381 17.5541 k = 0.5000 0.1477 0.4035 ( 1164 PWs) bands (ev): -30.9499 -30.9499 -12.3201 -12.1790 -11.1086 -10.8870 -10.6805 -10.6443 -1.9098 -1.8023 7.5590 7.6005 7.7551 7.7623 8.4148 8.4688 12.3468 12.3696 14.1153 14.1466 15.1034 15.1332 17.4727 17.4930 k = 0.5000 0.1544 0.3940 ( 1166 PWs) bands (ev): -30.9507 -30.9506 -12.3169 -12.1805 -11.1015 -10.8895 -10.6698 -10.6375 -1.9199 -1.8157 7.5703 7.6115 7.7522 7.7606 8.3716 8.4225 12.4310 12.4525 14.1547 14.1851 15.0762 15.1055 17.3930 17.4172 k = 0.5000 0.1611 0.3845 ( 1166 PWs) bands (ev): -30.9514 -30.9514 -12.3136 -12.1823 -11.0942 -10.8920 -10.6593 -10.6306 -1.9300 -1.8293 7.5796 7.6196 7.7523 7.7621 8.3295 8.3773 12.5156 12.5361 14.1955 14.2250 15.0511 15.0798 17.3060 17.3324 k = 0.5000 0.1678 0.3750 ( 1168 PWs) bands (ev): -30.9522 -30.9522 -12.3103 -12.1844 -11.0867 -10.8945 -10.6489 -10.6237 -1.9400 -1.8430 7.5865 7.6243 7.7557 7.7671 8.2888 8.3334 12.6002 12.6196 14.2375 14.2663 15.0283 15.0563 17.2148 17.2418 k = 0.5000 0.1745 0.3655 ( 1168 PWs) bands (ev): -30.9529 -30.9529 -12.3069 -12.1866 -11.0791 -10.8971 -10.6387 -10.6168 -1.9498 -1.8567 7.5909 7.6259 7.7620 7.7755 8.2497 8.2910 12.6840 12.7027 14.2809 14.3089 15.0078 15.0351 17.1211 17.1478 k = 0.5000 0.1813 0.3560 ( 1170 PWs) bands (ev): -30.9537 -30.9537 -12.3035 -12.1891 -11.0713 -10.8998 -10.6288 -10.6100 -1.9593 -1.8704 7.5929 7.6250 7.7710 7.7865 8.2124 8.2504 12.7667 12.7848 14.3255 14.3529 14.9897 15.0164 17.0263 17.0518 k = 0.5000 0.1880 0.3465 ( 1170 PWs) bands (ev): -30.9544 -30.9544 -12.3001 -12.1918 -11.0635 -10.9025 -10.6192 -10.6033 -1.9686 -1.8840 7.5928 7.6222 7.7820 7.7995 8.1772 8.2120 12.8476 12.8651 14.3714 14.3983 14.9744 15.0004 16.9315 16.9552 k = 0.5000 0.1947 0.3370 ( 1172 PWs) bands (ev): -30.9551 -30.9551 -12.2966 -12.1946 -11.0557 -10.9053 -10.6099 -10.5967 -1.9774 -1.8974 7.5911 7.6180 7.7947 7.8136 8.1441 8.1757 12.9261 12.9430 14.4185 14.4451 14.9618 14.9870 16.8375 16.8590 k = 0.5000 0.2014 0.3275 ( 1172 PWs) bands (ev): -30.9557 -30.9557 -12.2931 -12.1976 -11.0478 -10.9082 -10.6011 -10.5903 -1.9858 -1.9106 7.5881 7.6129 7.8083 7.8281 8.1135 8.1419 13.0016 13.0180 14.4668 14.4931 14.9522 14.9765 16.7451 16.7642 k = 0.5000 0.2081 0.3181 ( 1172 PWs) bands (ev): -30.9563 -30.9563 -12.2896 -12.2008 -11.0401 -10.9112 -10.5927 -10.5841 -1.9937 -1.9234 7.5842 7.6072 7.8225 7.8428 8.0853 8.1107 13.0734 13.0893 14.5162 14.5422 14.9455 14.9689 16.6550 16.6716 k = 0.5000 0.2148 0.3086 ( 1176 PWs) bands (ev): -30.9569 -30.9569 -12.2861 -12.2041 -11.0324 -10.9144 -10.5849 -10.5781 -2.0009 -1.9358 7.5797 7.6010 7.8368 7.8570 8.0596 8.0822 13.1410 13.1564 14.5664 14.5923 14.9418 14.9642 16.5677 16.5819 k = 0.5000 0.2215 0.2991 ( 1172 PWs) bands (ev): -30.9574 -30.9574 -12.2825 -12.2075 -11.0248 -10.9176 -10.5776 -10.5724 -2.0075 -1.9477 7.5748 7.5946 7.8510 7.8708 8.0366 8.0564 13.2037 13.2185 14.6174 14.6432 14.9411 14.9624 16.4837 16.4958 k = 0.5000 0.2283 0.2896 ( 1168 PWs) bands (ev): -30.9579 -30.9579 -12.2788 -12.2110 -11.0174 -10.9210 -10.5709 -10.5671 -2.0134 -1.9591 7.5698 7.5881 7.8646 7.8836 8.0162 8.0335 13.2612 13.2753 14.6687 14.6944 14.9433 14.9633 16.4033 16.4140 k = 0.5000 0.2350 0.2801 ( 1172 PWs) bands (ev): -30.9584 -30.9584 -12.2752 -12.2146 -11.0102 -10.9246 -10.5649 -10.5621 -2.0184 -1.9697 7.5648 7.5815 7.8775 7.8953 7.9983 8.0132 13.3130 13.3262 14.7199 14.7452 14.9480 14.9666 16.3271 16.3370 k = 0.5000 0.2417 0.2706 ( 1172 PWs) bands (ev): -30.9588 -30.9588 -12.2715 -12.2183 -11.0032 -10.9284 -10.5595 -10.5576 -2.0226 -1.9797 7.5600 7.5751 7.8895 7.9059 7.9830 7.9957 13.3588 13.3709 14.7703 14.7951 14.9549 14.9719 16.2556 16.2654 k = 0.5000 0.2484 0.2611 ( 1170 PWs) bands (ev): -30.9592 -30.9592 -12.2678 -12.2221 -10.9963 -10.9323 -10.5548 -10.5536 -2.0260 -1.9890 7.5556 7.5689 7.9004 7.9150 7.9702 7.9808 13.3986 13.4094 14.8190 14.8428 14.9635 14.9787 16.1898 16.1998 k = 0.5000 0.2551 0.2516 ( 1170 PWs) bands (ev): -30.9595 -30.9595 -12.2641 -12.2258 -10.9897 -10.9364 -10.5507 -10.5500 -2.0284 -1.9974 7.5518 7.5631 7.9100 7.9226 7.9598 7.9685 13.4322 13.4415 14.8648 14.8869 14.9731 14.9864 16.1308 16.1409 k = 0.5000 0.2618 0.2421 ( 1168 PWs) bands (ev): -30.9597 -30.9597 -12.2603 -12.2297 -10.9833 -10.9407 -10.5475 -10.5471 -2.0298 -2.0049 7.5487 7.5579 7.9180 7.9284 7.9520 7.9586 13.4596 13.4674 14.9061 14.9256 14.9835 14.9943 16.0798 16.0895 k = 0.5000 0.2685 0.2326 ( 1168 PWs) bands (ev): -30.9599 -30.9599 -12.2566 -12.2335 -10.9771 -10.9452 -10.5449 -10.5448 -2.0302 -2.0115 7.5464 7.5535 7.9243 7.9319 7.9469 7.9513 13.4810 13.4870 14.9410 14.9564 14.9944 15.0021 16.0383 16.0467 k = 0.5000 0.2752 0.2231 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2527 -12.2374 -10.9712 -10.9500 -10.5431 -10.5430 -2.0297 -2.0171 7.5450 7.5498 7.9284 7.9329 7.9448 7.9467 13.4965 13.5005 14.9672 14.9766 15.0058 15.0095 16.0078 16.0141 k = 0.5000 0.2820 0.2136 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2489 -12.2412 -10.9656 -10.9549 -10.5420 -10.5420 -2.0281 -2.0218 7.5447 7.5471 7.9304 7.9323 7.9445 7.9447 13.5061 13.5082 14.9828 14.9865 15.0154 15.0159 15.9896 15.9930 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -30.9602 -30.9602 -12.2451 -12.2451 -10.9601 -10.9601 -10.5416 -10.5416 -2.0254 -2.0254 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 k = 0.5000 0.2887 0.2041 ( 1170 PWs) bands (ev): -30.9602 -30.9602 -12.2451 -12.2451 -10.9601 -10.9601 -10.5416 -10.5416 -2.0254 -2.0254 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 k = 0.4967 0.2868 0.2149 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2488 -12.2413 -10.9655 -10.9550 -10.5420 -10.5420 -2.0280 -2.0219 7.5447 7.5470 7.9305 7.9322 7.9445 7.9447 13.5063 13.5083 14.9830 14.9866 15.0155 15.0160 15.9893 15.9927 k = 0.4934 0.2849 0.2256 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2526 -12.2375 -10.9710 -10.9502 -10.5430 -10.5430 -2.0296 -2.0173 7.5450 7.5497 7.9286 7.9327 7.9453 7.9461 13.4970 13.5009 14.9681 14.9772 15.0063 15.0097 16.0068 16.0130 k = 0.4901 0.2830 0.2364 ( 1168 PWs) bands (ev): -30.9599 -30.9599 -12.2563 -12.2337 -10.9768 -10.9455 -10.5448 -10.5446 -2.0302 -2.0118 7.5463 7.5532 7.9250 7.9315 7.9481 7.9497 13.4821 13.4879 14.9435 14.9583 14.9947 15.0020 16.0362 16.0445 k = 0.4868 0.2811 0.2471 ( 1166 PWs) bands (ev): -30.9597 -30.9597 -12.2600 -12.2300 -10.9828 -10.9410 -10.5472 -10.5469 -2.0299 -2.0054 7.5485 7.5575 7.9194 7.9282 7.9536 7.9556 13.4615 13.4691 14.9111 14.9298 14.9828 14.9931 16.0763 16.0858 k = 0.4836 0.2792 0.2578 ( 1170 PWs) bands (ev): -30.9595 -30.9595 -12.2637 -12.2262 -10.9890 -10.9368 -10.5503 -10.5498 -2.0286 -1.9982 7.5514 7.5624 7.9123 7.9232 7.9614 7.9637 13.4351 13.4443 14.8736 14.8948 14.9700 14.9827 16.1258 16.1357 k = 0.4803 0.2773 0.2686 ( 1174 PWs) bands (ev): -30.9592 -30.9592 -12.2674 -12.2225 -10.9955 -10.9328 -10.5542 -10.5532 -2.0263 -1.9900 7.5549 7.5677 7.9040 7.9172 7.9713 7.9737 13.4027 13.4134 14.8334 14.8559 14.9559 14.9707 16.1835 16.1932 k = 0.4770 0.2754 0.2793 ( 1172 PWs) bands (ev): -30.9589 -30.9589 -12.2710 -12.2188 -11.0022 -10.9289 -10.5587 -10.5571 -2.0232 -1.9811 7.5588 7.5731 7.8951 7.9107 7.9830 7.9857 13.3643 13.3762 14.7925 14.8154 14.9406 14.9573 16.2486 16.2575 k = 0.4737 0.2735 0.2901 ( 1172 PWs) bands (ev): -30.9585 -30.9585 -12.2746 -12.2152 -11.0091 -10.9252 -10.5638 -10.5615 -2.0192 -1.9714 7.5627 7.5781 7.8860 7.9044 7.9964 7.9994 13.3199 13.3327 14.7524 14.7750 14.9241 14.9425 16.3201 16.3280 k = 0.4704 0.2716 0.3008 ( 1168 PWs) bands (ev): -30.9580 -30.9580 -12.2782 -12.2117 -11.0161 -10.9217 -10.5696 -10.5663 -2.0143 -1.9610 7.5661 7.5822 7.8774 7.8989 8.0116 8.0147 13.2694 13.2831 14.7142 14.7361 14.9067 14.9268 16.3975 16.4042 k = 0.4671 0.2697 0.3116 ( 1168 PWs) bands (ev): -30.9575 -30.9575 -12.2817 -12.2082 -11.0234 -10.9183 -10.5759 -10.5715 -2.0087 -1.9501 7.5686 7.5847 7.8700 7.8949 8.0283 8.0317 13.2131 13.2274 14.6788 14.6995 14.8886 14.9103 16.4801 16.4856 k = 0.4638 0.2678 0.3223 ( 1170 PWs) bands (ev): -30.9570 -30.9570 -12.2852 -12.2049 -11.0308 -10.9151 -10.5828 -10.5771 -2.0024 -1.9386 7.5693 7.5851 7.8645 7.8933 8.0466 8.0503 13.1513 13.1660 14.6466 14.6659 14.8702 14.8933 16.5674 16.5719 k = 0.4605 0.2659 0.3330 ( 1166 PWs) bands (ev): -30.9565 -30.9565 -12.2887 -12.2016 -11.0383 -10.9120 -10.5903 -10.5829 -1.9955 -1.9265 7.5675 7.5825 7.8620 7.8950 8.0664 8.0703 13.0845 13.0994 14.6180 14.6356 14.8517 14.8762 16.6589 16.6625 k = 0.4572 0.2640 0.3438 ( 1165 PWs) bands (ev): -30.9559 -30.9559 -12.2922 -12.1985 -11.0459 -10.9090 -10.5982 -10.5890 -1.9879 -1.9141 7.5627 7.5766 7.8631 7.9005 8.0875 8.0918 13.0130 13.0281 14.5930 14.6089 14.8334 14.8591 16.7538 16.7570 k = 0.4539 0.2621 0.3545 ( 1165 PWs) bands (ev): -30.9552 -30.9552 -12.2956 -12.1955 -11.0536 -10.9061 -10.6065 -10.5953 -1.9799 -1.9014 7.5545 7.5671 7.8684 7.9103 8.1099 8.1144 12.9377 12.9528 14.5715 14.5855 14.8155 14.8423 16.8514 16.8547 k = 0.4507 0.2602 0.3653 ( 1165 PWs) bands (ev): -30.9546 -30.9546 -12.2990 -12.1927 -11.0614 -10.9034 -10.6153 -10.6017 -1.9713 -1.8884 7.5427 7.5542 7.8781 7.9242 8.1334 8.1383 12.8590 12.8742 14.5532 14.5655 14.7983 14.8262 16.9507 16.9548 k = 0.4474 0.2583 0.3760 ( 1165 PWs) bands (ev): -30.9539 -30.9539 -12.3024 -12.1901 -11.0692 -10.9008 -10.6243 -10.6082 -1.9624 -1.8753 7.5275 7.5380 7.8922 7.9423 8.1581 8.1632 12.7776 12.7928 14.5379 14.5484 14.7820 14.8110 17.0507 17.0563 k = 0.4441 0.2564 0.3868 ( 1163 PWs) bands (ev): -30.9532 -30.9532 -12.3057 -12.1877 -11.0769 -10.8982 -10.6336 -10.6147 -1.9532 -1.8621 7.5094 7.5190 7.9103 7.9640 8.1837 8.1892 12.6943 12.7095 14.5251 14.5339 14.7669 14.7969 17.1499 17.1581 k = 0.4408 0.2545 0.3975 ( 1161 PWs) bands (ev): -30.9525 -30.9525 -12.3090 -12.1855 -11.0846 -10.8958 -10.6432 -10.6213 -1.9437 -1.8489 7.4888 7.4977 7.9320 7.9892 8.2102 8.2160 12.6096 12.6248 14.5145 14.5218 14.7532 14.7841 17.2467 17.2586 k = 0.4375 0.2526 0.4082 ( 1165 PWs) bands (ev): -30.9517 -30.9517 -12.3122 -12.1836 -11.0921 -10.8934 -10.6529 -10.6278 -1.9340 -1.8357 7.4662 7.4745 7.9570 8.0173 8.2374 8.2436 12.5241 12.5393 14.5057 14.5117 14.7411 14.7728 17.3392 17.3560 k = 0.4342 0.2507 0.4190 ( 1163 PWs) bands (ev): -30.9510 -30.9510 -12.3154 -12.1819 -11.0995 -10.8912 -10.6626 -10.6342 -1.9243 -1.8227 7.4420 7.4498 7.9849 8.0481 8.2652 8.2718 12.4385 12.4537 14.4984 14.5032 14.7309 14.7634 17.4255 17.4482 k = 0.4309 0.2488 0.4297 ( 1165 PWs) bands (ev): -30.9502 -30.9502 -12.3186 -12.1805 -11.1067 -10.8891 -10.6724 -10.6405 -1.9145 -1.8099 7.4165 7.4239 8.0153 8.0813 8.2935 8.3004 12.3532 12.3685 14.4923 14.4959 14.7225 14.7558 17.5035 17.5329 k = 0.4276 0.2469 0.4405 ( 1165 PWs) bands (ev): -30.9495 -30.9495 -12.3216 -12.1794 -11.1137 -10.8871 -10.6821 -10.6467 -1.9048 -1.7974 7.3902 7.3971 8.0478 8.1165 8.3222 8.3295 12.2688 12.2842 14.4869 14.4897 14.7163 14.7504 17.5718 17.6071 k = 0.4243 0.2450 0.4512 ( 1163 PWs) bands (ev): -30.9487 -30.9487 -12.3247 -12.1785 -11.1204 -10.8853 -10.6917 -10.6527 -1.8951 -1.7853 7.3631 7.3696 8.0823 8.1535 8.3510 8.3588 12.1858 12.2013 14.4820 14.4841 14.7124 14.7472 17.6291 17.6664 k = 0.4211 0.2431 0.4620 ( 1165 PWs) bands (ev): -30.9480 -30.9480 -12.3276 -12.1780 -11.1267 -10.8836 -10.7010 -10.6585 -1.8856 -1.7736 7.3355 7.3416 8.1185 8.1920 8.3800 8.3882 12.1047 12.1203 14.4773 14.4788 14.7110 14.7464 17.6753 17.7062 k = 0.4178 0.2412 0.4727 ( 1161 PWs) bands (ev): -30.9472 -30.9472 -12.3305 -12.1777 -11.1327 -10.8822 -10.7101 -10.6640 -1.8764 -1.7624 7.3076 7.3133 8.1560 8.2318 8.4089 8.4176 12.0259 12.0416 14.4725 14.4737 14.7121 14.7482 17.7109 17.7320 k = 0.4145 0.2393 0.4835 ( 1162 PWs) bands (ev): -30.9465 -30.9465 -12.3332 -12.1778 -11.1383 -10.8810 -10.7187 -10.6693 -1.8674 -1.7518 7.2795 7.2848 8.1945 8.2725 8.4376 8.4469 11.9498 11.9656 14.4674 14.4685 14.7159 14.7527 17.7372 17.7508 k = 0.4112 0.2374 0.4942 ( 1164 PWs) bands (ev): -30.9458 -30.9458 -12.3359 -12.1781 -11.1434 -10.8801 -10.7267 -10.6743 -1.8588 -1.7418 7.2513 7.2562 8.2338 8.3139 8.4659 8.4758 11.8770 11.8929 14.4618 14.4628 14.7225 14.7599 17.7558 17.7650 k = 0.4079 0.2355 0.5049 ( 1166 PWs) bands (ev): -30.9451 -30.9451 -12.3384 -12.1788 -11.1480 -10.8797 -10.7342 -10.6789 -1.8505 -1.7324 7.2231 7.2276 8.2735 8.3556 8.4938 8.5043 11.8077 11.8238 14.4554 14.4566 14.7321 14.7700 17.7681 17.7754 k = 0.4046 0.2336 0.5157 ( 1162 PWs) bands (ev): -30.9445 -30.9445 -12.3408 -12.1797 -11.1521 -10.8796 -10.7409 -10.6833 -1.8427 -1.7237 7.1950 7.1991 8.3133 8.3973 8.5211 8.5323 11.7424 11.7587 14.4481 14.4497 14.7446 14.7831 17.7750 17.7820 k = 0.4013 0.2317 0.5264 ( 1162 PWs) bands (ev): -30.9439 -30.9439 -12.3430 -12.1809 -11.1557 -10.8801 -10.7468 -10.6873 -1.8353 -1.7157 7.1671 7.1708 8.3528 8.4387 8.5476 8.5596 11.6815 11.6981 14.4399 14.4419 14.7602 14.7992 17.7772 17.7849 k = 0.3980 0.2298 0.5372 ( 1162 PWs) bands (ev): -30.9433 -30.9433 -12.3451 -12.1823 -11.1587 -10.8811 -10.7517 -10.6910 -1.8285 -1.7085 7.1394 7.1427 8.3916 8.4792 8.5732 8.5861 11.6254 11.6423 14.4305 14.4331 14.7789 14.8184 17.7754 17.7841 k = 0.3947 0.2279 0.5479 ( 1158 PWs) bands (ev): -30.9428 -30.9428 -12.3470 -12.1840 -11.1611 -10.8827 -10.7557 -10.6944 -1.8221 -1.7021 7.1119 7.1149 8.4294 8.5186 8.5979 8.6118 11.5745 11.5917 14.4199 14.4232 14.8007 14.8407 17.7701 17.7796 k = 0.3914 0.2260 0.5587 ( 1154 PWs) bands (ev): -30.9423 -30.9423 -12.3486 -12.1858 -11.1630 -10.8848 -10.7586 -10.6973 -1.8164 -1.6965 7.0847 7.0874 8.4657 8.5564 8.6215 8.6363 11.5290 11.5467 14.4081 14.4123 14.8257 14.8660 17.7617 17.7714 k = 0.3882 0.2241 0.5694 ( 1154 PWs) bands (ev): -30.9418 -30.9418 -12.3501 -12.1879 -11.1642 -10.8876 -10.7605 -10.6999 -1.8112 -1.6917 7.0577 7.0602 8.5002 8.5922 8.6439 8.6598 11.4894 11.5075 14.3951 14.4003 14.8538 14.8945 17.7508 17.7596 k = 0.3849 0.2222 0.5801 ( 1154 PWs) bands (ev): -30.9414 -30.9414 -12.3512 -12.1900 -11.1648 -10.8907 -10.7615 -10.7021 -1.8067 -1.6878 7.0311 7.0333 8.5324 8.6255 8.6651 8.6819 11.4557 11.4744 14.3810 14.3873 14.8849 14.9260 17.7377 17.7443 k = 0.3816 0.2203 0.5909 ( 1152 PWs) bands (ev): -30.9411 -30.9411 -12.3521 -12.1923 -11.1648 -10.8943 -10.7615 -10.7040 -1.8028 -1.6848 7.0048 7.0068 8.5622 8.6557 8.6851 8.7026 11.4283 11.4476 14.3659 14.3734 14.9191 14.9605 17.7228 17.7257 k = 0.3783 0.2184 0.6016 ( 1154 PWs) bands (ev): -30.9408 -30.9408 -12.3528 -12.1947 -11.1642 -10.8982 -10.7607 -10.7054 -1.7996 -1.6827 6.9788 6.9806 8.5891 8.6825 8.7040 8.7218 11.4072 11.4273 14.3500 14.3589 14.9562 14.9979 17.7038 17.7061 k = 0.3750 0.2165 0.6124 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.6250-0.0722 0.4082 ( 1154 PWs) bands (ev): -30.9406 -30.9406 -12.3531 -12.1971 -11.1630 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 k = 0.6193-0.0820 0.4082 ( 1154 PWs) bands (ev): -30.9403 -30.9403 -12.3532 -12.2013 -11.1601 -10.9093 -10.7559 -10.7079 -1.7934 -1.6803 6.9093 6.9107 8.6504 8.7366 8.7551 8.7679 11.3749 11.3974 14.3062 14.3188 15.0675 15.1100 17.6337 17.6518 k = 0.6136-0.0919 0.4082 ( 1152 PWs) bands (ev): -30.9400 -30.9400 -12.3531 -12.2057 -11.1568 -10.9166 -10.7522 -10.7090 -1.7901 -1.6799 6.8658 6.8671 8.6854 8.7640 8.7888 8.7959 11.3622 11.3863 14.2815 14.2965 15.1393 15.1821 17.5882 17.6121 k = 0.6080-0.1017 0.4082 ( 1152 PWs) bands (ev): -30.9398 -30.9398 -12.3527 -12.2103 -11.1530 -10.9238 -10.7482 -10.7097 -1.7871 -1.6802 6.8229 6.8240 8.7180 8.7894 8.8211 8.8232 11.3539 11.3795 14.2601 14.2774 15.2111 15.2544 17.5425 17.5698 k = 0.6023-0.1115 0.4082 ( 1152 PWs) bands (ev): -30.9396 -30.9396 -12.3521 -12.2150 -11.1488 -10.9312 -10.7441 -10.7101 -1.7844 -1.6810 6.7807 6.7818 8.7485 8.8135 8.8496 8.8513 11.3494 11.3765 14.2421 14.2616 15.2830 15.3267 17.4966 17.5259 k = 0.5966-0.1214 0.4082 ( 1154 PWs) bands (ev): -30.9395 -30.9395 -12.3513 -12.2199 -11.1443 -10.9385 -10.7398 -10.7102 -1.7820 -1.6824 6.7394 6.7405 8.7769 8.8365 8.8751 8.8794 11.3481 11.3766 14.2279 14.2495 15.3546 15.3988 17.4505 17.4805 k = 0.5909-0.1312 0.4082 ( 1154 PWs) bands (ev): -30.9393 -30.9393 -12.3502 -12.2249 -11.1395 -10.9457 -10.7355 -10.7101 -1.7797 -1.6842 6.6994 6.7004 8.8035 8.8584 8.8994 8.9053 11.3495 11.3791 14.2178 14.2412 15.4260 15.4706 17.4043 17.4341 k = 0.5852-0.1411 0.4082 ( 1156 PWs) bands (ev): -30.9392 -30.9392 -12.3489 -12.2299 -11.1345 -10.9529 -10.7311 -10.7096 -1.7777 -1.6866 6.6607 6.6617 8.8284 8.8791 8.9226 8.9293 11.3531 11.3836 14.2119 14.2369 15.4969 15.5418 17.3580 17.3865 k = 0.5795-0.1509 0.4082 ( 1156 PWs) bands (ev): -30.9391 -30.9391 -12.3474 -12.2351 -11.1293 -10.9600 -10.7269 -10.7089 -1.7757 -1.6893 6.6236 6.6246 8.8516 8.8987 8.9444 8.9513 11.3583 11.3893 14.2102 14.2365 15.5672 15.6125 17.3115 17.3377 k = 0.5739-0.1607 0.4082 ( 1160 PWs) bands (ev): -30.9391 -30.9391 -12.3457 -12.2403 -11.1239 -10.9671 -10.7227 -10.7080 -1.7739 -1.6924 6.5882 6.5892 8.8732 8.9169 8.9649 8.9716 11.3645 11.3958 14.2128 14.2400 15.6368 15.6823 17.2648 17.2877 k = 0.5682-0.1706 0.4082 ( 1160 PWs) bands (ev): -30.9390 -30.9390 -12.3437 -12.2456 -11.1184 -10.9740 -10.7187 -10.7069 -1.7721 -1.6958 6.5547 6.5558 8.8933 8.9338 8.9841 8.9903 11.3715 11.4026 14.2194 14.2472 15.7054 15.7511 17.2181 17.2362 k = 0.5625-0.1804 0.4082 ( 1160 PWs) bands (ev): -30.9390 -30.9390 -12.3416 -12.2509 -11.1129 -10.9809 -10.7149 -10.7056 -1.7703 -1.6995 6.5233 6.5243 8.9120 8.9493 9.0019 9.0074 11.3787 11.4093 14.2298 14.2577 15.7730 15.8187 17.1713 17.1834 k = 0.5568-0.1903 0.4082 ( 1164 PWs) bands (ev): -30.9389 -30.9389 -12.3393 -12.2562 -11.1072 -10.9876 -10.7113 -10.7042 -1.7685 -1.7034 6.4941 6.4951 8.9293 8.9634 9.0182 9.0231 11.3860 11.4155 14.2435 14.2711 15.8392 15.8849 17.1246 17.1297 k = 0.5511-0.2001 0.4082 ( 1168 PWs) bands (ev): -30.9389 -30.9389 -12.3367 -12.2614 -11.1016 -10.9942 -10.7081 -10.7028 -1.7666 -1.7074 6.4674 6.4683 8.9450 8.9760 9.0331 9.0372 11.3930 11.4211 14.2601 14.2870 15.9039 15.9494 17.0759 17.0781 k = 0.5455-0.2099 0.4082 ( 1168 PWs) bands (ev): -30.9389 -30.9389 -12.3340 -12.2667 -11.0959 -11.0008 -10.7051 -10.7013 -1.7647 -1.7115 6.4430 6.4439 8.9594 8.9872 9.0465 9.0500 11.3997 11.4258 14.2789 14.3044 15.9669 16.0118 17.0232 17.0319 k = 0.5398-0.2198 0.4082 ( 1164 PWs) bands (ev): -30.9389 -30.9389 -12.3310 -12.2718 -11.0901 -11.0072 -10.7024 -10.6998 -1.7626 -1.7157 6.4213 6.4222 8.9725 8.9968 9.0586 9.0614 11.4058 11.4297 14.2989 14.3227 16.0277 16.0717 16.9729 16.9866 k = 0.5341-0.2296 0.4082 ( 1160 PWs) bands (ev): -30.9389 -30.9389 -12.3279 -12.2769 -11.0844 -11.0135 -10.7001 -10.6984 -1.7604 -1.7199 6.4023 6.4031 8.9840 9.0051 9.0691 9.0714 11.4114 11.4326 14.3195 14.3410 16.0860 16.1285 16.9262 16.9428 k = 0.5284-0.2395 0.4082 ( 1164 PWs) bands (ev): -30.9389 -30.9389 -12.3245 -12.2819 -11.0787 -11.0197 -10.6981 -10.6971 -1.7580 -1.7240 6.3861 6.3868 8.9941 9.0117 9.0780 9.0798 11.4164 11.4346 14.3395 14.3583 16.1410 16.1812 16.8845 16.9016 k = 0.5227-0.2493 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3210 -12.2868 -11.0729 -11.0259 -10.6965 -10.6960 -1.7554 -1.7281 6.3728 6.3733 9.0027 9.0168 9.0854 9.0868 11.4208 11.4357 14.3580 14.3737 16.1918 16.2284 16.8490 16.8646 k = 0.5170-0.2592 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3173 -12.2916 -11.0672 -11.0319 -10.6953 -10.6951 -1.7527 -1.7321 6.3624 6.3628 9.0098 9.0204 9.0912 9.0922 11.4247 11.4361 14.3742 14.3863 16.2370 16.2681 16.8208 16.8335 k = 0.5114-0.2690 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3134 -12.2963 -11.0614 -11.0379 -10.6944 -10.6943 -1.7497 -1.7360 6.3549 6.3552 9.0154 9.0225 9.0954 9.0960 11.4280 11.4357 14.3870 14.3953 16.2746 16.2978 16.8007 16.8099 k = 0.5057-0.2788 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3094 -12.3008 -11.0556 -11.0439 -10.6939 -10.6939 -1.7466 -1.7397 6.3505 6.3506 9.0194 9.0230 9.0979 9.0983 11.4308 11.4346 14.3959 14.4001 16.3018 16.3144 16.7895 16.7945 k = 0.5000-0.2887 0.4082 ( 1162 PWs) bands (ev): -30.9389 -30.9389 -12.3052 -12.3052 -11.0497 -11.0497 -10.6937 -10.6937 -1.7432 -1.7432 6.3490 6.3490 9.0220 9.0220 9.0989 9.0989 11.4330 11.4330 14.4003 14.4003 16.3158 16.3158 16.7875 16.7875 Writing output data file YN.save init_run : 2.27s CPU 13.08s WALL ( 1 calls) electrons : 158.35s CPU 163.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 1.39s WALL ( 1 calls) Called by electrons: c_bands : 158.27s CPU 162.69s WALL ( 1 calls) v_of_rho : 0.16s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.02s WALL ( 1 calls) v_xc : 0.15s CPU 0.50s WALL ( 1 calls) newd : 0.15s CPU 0.39s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.09s WALL ( 405 calls) cegterg : 112.98s CPU 113.66s WALL ( 730 calls) Called by sum_band: Called by *egterg: h_psi : 53.01s CPU 58.33s WALL ( 12888 calls) s_psi : 2.95s CPU 3.82s WALL ( 12888 calls) g_psi : 0.04s CPU 0.11s WALL ( 11753 calls) cdiaghg : 41.05s CPU 39.09s WALL ( 12158 calls) cegterg:over : 8.94s CPU 7.29s WALL ( 11753 calls) cegterg:upda : 0.29s CPU 0.98s WALL ( 11753 calls) cegterg:last : 0.26s CPU 0.74s WALL ( 1945 calls) Called by h_psi: h_psi:vloc : 45.47s CPU 50.73s WALL ( 12888 calls) h_psi:vnl : 7.51s CPU 7.50s WALL ( 12888 calls) add_vuspsi : 1.09s CPU 2.49s WALL ( 12888 calls) General routines calbec : 6.39s CPU 4.88s WALL ( 12888 calls) fft : 0.31s CPU 1.13s WALL ( 19 calls) ffts : 0.08s CPU 0.09s WALL ( 4 calls) fftw : 43.61s CPU 48.43s WALL ( 571604 calls) interpolate : 0.14s CPU 0.15s WALL ( 4 calls) davcio : 0.03s CPU 2.32s WALL ( 810 calls) Parallel routines fft_scatter : 31.85s CPU 33.14s WALL ( 571627 calls) PWSCF : 3m 5.28s CPU 4m24.30s WALL This run was terminated on: 1:42: 4 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=