Program PWSCF v.5.1.1 starts on 27Aug2015 at 8:26:49 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: ./CdC.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 43 11 3 1338 166 29 Max 44 12 4 1344 181 33 Sum 2107 547 163 64431 8363 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.9351 a.u. unit-cell volume = 235.8515 (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 = 41.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.935076 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) C 4.00 12.01070 C( 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 0.2131147), 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 0.3278688), 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 0.4426229), 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 0.0241936 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 0.7258064), 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 0.7038461), 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 0.6461538), 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 0.1788461 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 0.1038461 0.2076923), wk = 0.0024691 k( 166) = ( 0.0980769 0.0980769 0.1961538), 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 0.0461538), 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 0.1132075 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 0.1886792 0.1886792), 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 0.3113207 0.3113207), 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 0.5690789), 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 0.7329545), 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 0.5813953), 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 0.4941860 0.5058139), 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 0.5065789), 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 0.6315789), 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 0.3815789 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 0.6079545), 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 0.5454545), wk = 0.0024691 k( 398) = ( 0.5397727 0.0795455 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 0.0454546 0.5227273), wk = 0.0024691 k( 402) = ( 0.5170455 0.0340909 0.5170454), 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: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 8363 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 24) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1343) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 52, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./CdC.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.0 secs Computing kpt #: 2 total cpu time spent up to now is 41.4 secs Computing kpt #: 3 total cpu time spent up to now is 41.7 secs Computing kpt #: 4 total cpu time spent up to now is 42.0 secs Computing kpt #: 5 total cpu time spent up to now is 42.3 secs Computing kpt #: 6 total cpu time spent up to now is 42.6 secs Computing kpt #: 7 total cpu time spent up to now is 42.9 secs Computing kpt #: 8 total cpu time spent up to now is 43.2 secs Computing kpt #: 9 total cpu time spent up to now is 43.5 secs Computing kpt #: 10 total cpu time spent up to now is 43.8 secs Computing kpt #: 11 total cpu time spent up to now is 44.1 secs Computing kpt #: 12 total cpu time spent up to now is 44.4 secs Computing kpt #: 13 total cpu time spent up to now is 44.6 secs Computing kpt #: 14 total cpu time spent up to now is 44.9 secs Computing kpt #: 15 total cpu time spent up to now is 45.2 secs Computing kpt #: 16 total cpu time spent up to now is 45.5 secs Computing kpt #: 17 total cpu time spent up to now is 45.8 secs Computing kpt #: 18 total cpu time spent up to now is 46.1 secs Computing kpt #: 19 total cpu time spent up to now is 46.3 secs Computing kpt #: 20 total cpu time spent up to now is 46.6 secs Computing kpt #: 21 total cpu time spent up to now is 46.9 secs Computing kpt #: 22 total cpu time spent up to now is 47.2 secs Computing kpt #: 23 total cpu time spent up to now is 47.4 secs Computing kpt #: 24 total cpu time spent up to now is 47.7 secs Computing kpt #: 25 total cpu time spent up to now is 48.1 secs Computing kpt #: 26 total cpu time spent up to now is 48.4 secs Computing kpt #: 27 total cpu time spent up to now is 48.8 secs Computing kpt #: 28 total cpu time spent up to now is 49.3 secs Computing kpt #: 29 total cpu time spent up to now is 49.7 secs Computing kpt #: 30 total cpu time spent up to now is 50.1 secs Computing kpt #: 31 total cpu time spent up to now is 50.5 secs Computing kpt #: 32 total cpu time spent up to now is 51.0 secs Computing kpt #: 33 total cpu time spent up to now is 51.4 secs Computing kpt #: 34 total cpu time spent up to now is 51.7 secs Computing kpt #: 35 total cpu time spent up to now is 52.0 secs Computing kpt #: 36 total cpu time spent up to now is 52.4 secs Computing kpt #: 37 total cpu time spent up to now is 52.7 secs Computing kpt #: 38 total cpu time spent up to now is 53.0 secs Computing kpt #: 39 total cpu time spent up to now is 53.3 secs Computing kpt #: 40 total cpu time spent up to now is 53.7 secs Computing kpt #: 41 total cpu time spent up to now is 53.9 secs Computing kpt #: 42 total cpu time spent up to now is 54.3 secs Computing kpt #: 43 total cpu time spent up to now is 54.6 secs Computing kpt #: 44 total cpu time spent up to now is 54.9 secs Computing kpt #: 45 total cpu time spent up to now is 55.2 secs Computing kpt #: 46 total cpu time spent up to now is 55.5 secs Computing kpt #: 47 total cpu time spent up to now is 55.8 secs Computing kpt #: 48 total cpu time spent up to now is 56.0 secs Computing kpt #: 49 total cpu time spent up to now is 56.3 secs Computing kpt #: 50 total cpu time spent up to now is 56.5 secs Computing kpt #: 51 total cpu time spent up to now is 56.8 secs Computing kpt #: 52 total cpu time spent up to now is 57.0 secs Computing kpt #: 53 total cpu time spent up to now is 57.3 secs Computing kpt #: 54 total cpu time spent up to now is 57.5 secs Computing kpt #: 55 total cpu time spent up to now is 57.8 secs Computing kpt #: 56 total cpu time spent up to now is 58.0 secs Computing kpt #: 57 total cpu time spent up to now is 58.3 secs Computing kpt #: 58 total cpu time spent up to now is 58.5 secs Computing kpt #: 59 total cpu time spent up to now is 58.8 secs Computing kpt #: 60 total cpu time spent up to now is 59.0 secs Computing kpt #: 61 total cpu time spent up to now is 59.3 secs Computing kpt #: 62 total cpu time spent up to now is 59.5 secs Computing kpt #: 63 total cpu time spent up to now is 59.8 secs Computing kpt #: 64 total cpu time spent up to now is 60.0 secs Computing kpt #: 65 total cpu time spent up to now is 60.3 secs Computing kpt #: 66 total cpu time spent up to now is 60.6 secs Computing kpt #: 67 total cpu time spent up to now is 60.9 secs Computing kpt #: 68 total cpu time spent up to now is 61.2 secs Computing kpt #: 69 total cpu time spent up to now is 61.5 secs Computing kpt #: 70 total cpu time spent up to now is 61.8 secs Computing kpt #: 71 total cpu time spent up to now is 62.0 secs Computing kpt #: 72 total cpu time spent up to now is 62.3 secs Computing kpt #: 73 total cpu time spent up to now is 62.6 secs Computing kpt #: 74 total cpu time spent up to now is 62.9 secs Computing kpt #: 75 total cpu time spent up to now is 63.2 secs Computing kpt #: 76 total cpu time spent up to now is 63.5 secs Computing kpt #: 77 total cpu time spent up to now is 63.8 secs Computing kpt #: 78 total cpu time spent up to now is 64.1 secs Computing kpt #: 79 total cpu time spent up to now is 64.4 secs Computing kpt #: 80 total cpu time spent up to now is 64.7 secs Computing kpt #: 81 total cpu time spent up to now is 65.0 secs Computing kpt #: 82 total cpu time spent up to now is 65.3 secs Computing kpt #: 83 total cpu time spent up to now is 65.6 secs Computing kpt #: 84 total cpu time spent up to now is 66.0 secs Computing kpt #: 85 total cpu time spent up to now is 66.3 secs Computing kpt #: 86 total cpu time spent up to now is 66.6 secs Computing kpt #: 87 total cpu time spent up to now is 67.0 secs Computing kpt #: 88 total cpu time spent up to now is 67.4 secs Computing kpt #: 89 total cpu time spent up to now is 67.7 secs Computing kpt #: 90 total cpu time spent up to now is 68.0 secs Computing kpt #: 91 total cpu time spent up to now is 68.3 secs Computing kpt #: 92 total cpu time spent up to now is 68.6 secs Computing kpt #: 93 total cpu time spent up to now is 68.9 secs Computing kpt #: 94 total cpu time spent up to now is 69.2 secs Computing kpt #: 95 total cpu time spent up to now is 69.6 secs Computing kpt #: 96 total cpu time spent up to now is 69.9 secs Computing kpt #: 97 total cpu time spent up to now is 70.2 secs Computing kpt #: 98 total cpu time spent up to now is 70.4 secs Computing kpt #: 99 total cpu time spent up to now is 70.7 secs Computing kpt #: 100 total cpu time spent up to now is 71.0 secs Computing kpt #: 101 total cpu time spent up to now is 71.3 secs Computing kpt #: 102 total cpu time spent up to now is 71.6 secs Computing kpt #: 103 total cpu time spent up to now is 72.0 secs Computing kpt #: 104 total cpu time spent up to now is 72.3 secs Computing kpt #: 105 total cpu time spent up to now is 72.6 secs Computing kpt #: 106 total cpu time spent up to now is 72.9 secs Computing kpt #: 107 total cpu time spent up to now is 73.2 secs Computing kpt #: 108 total cpu time spent up to now is 73.5 secs Computing kpt #: 109 total cpu time spent up to now is 73.9 secs Computing kpt #: 110 total cpu time spent up to now is 74.1 secs Computing kpt #: 111 total cpu time spent up to now is 74.4 secs Computing kpt #: 112 total cpu time spent up to now is 74.7 secs Computing kpt #: 113 total cpu time spent up to now is 75.0 secs Computing kpt #: 114 total cpu time spent up to now is 75.3 secs Computing kpt #: 115 total cpu time spent up to now is 75.6 secs Computing kpt #: 116 total cpu time spent up to now is 75.8 secs Computing kpt #: 117 total cpu time spent up to now is 76.1 secs Computing kpt #: 118 total cpu time spent up to now is 76.4 secs Computing kpt #: 119 total cpu time spent up to now is 76.6 secs Computing kpt #: 120 total cpu time spent up to now is 76.9 secs Computing kpt #: 121 total cpu time spent up to now is 77.2 secs Computing kpt #: 122 total cpu time spent up to now is 77.4 secs Computing kpt #: 123 total cpu time spent up to now is 77.7 secs Computing kpt #: 124 total cpu time spent up to now is 77.9 secs Computing kpt #: 125 total cpu time spent up to now is 78.3 secs Computing kpt #: 126 total cpu time spent up to now is 78.5 secs Computing kpt #: 127 total cpu time spent up to now is 78.8 secs Computing kpt #: 128 total cpu time spent up to now is 79.1 secs Computing kpt #: 129 total cpu time spent up to now is 79.5 secs Computing kpt #: 130 total cpu time spent up to now is 79.8 secs Computing kpt #: 131 total cpu time spent up to now is 80.0 secs Computing kpt #: 132 total cpu time spent up to now is 80.3 secs Computing kpt #: 133 total cpu time spent up to now is 80.5 secs Computing kpt #: 134 total cpu time spent up to now is 80.8 secs Computing kpt #: 135 total cpu time spent up to now is 81.0 secs Computing kpt #: 136 total cpu time spent up to now is 81.3 secs Computing kpt #: 137 total cpu time spent up to now is 81.7 secs Computing kpt #: 138 total cpu time spent up to now is 82.2 secs Computing kpt #: 139 total cpu time spent up to now is 82.6 secs Computing kpt #: 140 total cpu time spent up to now is 83.0 secs Computing kpt #: 141 total cpu time spent up to now is 83.4 secs Computing kpt #: 142 total cpu time spent up to now is 83.7 secs Computing kpt #: 143 total cpu time spent up to now is 83.9 secs Computing kpt #: 144 total cpu time spent up to now is 84.2 secs Computing kpt #: 145 total cpu time spent up to now is 84.5 secs Computing kpt #: 146 total cpu time spent up to now is 84.9 secs Computing kpt #: 147 total cpu time spent up to now is 85.2 secs Computing kpt #: 148 total cpu time spent up to now is 85.5 secs Computing kpt #: 149 total cpu time spent up to now is 85.8 secs Computing kpt #: 150 total cpu time spent up to now is 86.0 secs Computing kpt #: 151 total cpu time spent up to now is 86.3 secs Computing kpt #: 152 total cpu time spent up to now is 86.6 secs Computing kpt #: 153 total cpu time spent up to now is 86.9 secs Computing kpt #: 154 total cpu time spent up to now is 87.2 secs Computing kpt #: 155 total cpu time spent up to now is 87.4 secs Computing kpt #: 156 total cpu time spent up to now is 87.7 secs Computing kpt #: 157 total cpu time spent up to now is 88.0 secs Computing kpt #: 158 total cpu time spent up to now is 88.3 secs Computing kpt #: 159 total cpu time spent up to now is 88.6 secs Computing kpt #: 160 total cpu time spent up to now is 88.9 secs Computing kpt #: 161 total cpu time spent up to now is 89.2 secs Computing kpt #: 162 total cpu time spent up to now is 89.5 secs Computing kpt #: 163 total cpu time spent up to now is 89.8 secs Computing kpt #: 164 total cpu time spent up to now is 90.1 secs Computing kpt #: 165 total cpu time spent up to now is 90.5 secs Computing kpt #: 166 total cpu time spent up to now is 90.9 secs Computing kpt #: 167 total cpu time spent up to now is 91.2 secs Computing kpt #: 168 total cpu time spent up to now is 91.5 secs Computing kpt #: 169 total cpu time spent up to now is 91.8 secs Computing kpt #: 170 total cpu time spent up to now is 92.1 secs Computing kpt #: 171 total cpu time spent up to now is 92.4 secs Computing kpt #: 172 total cpu time spent up to now is 92.7 secs Computing kpt #: 173 total cpu time spent up to now is 93.0 secs Computing kpt #: 174 total cpu time spent up to now is 93.3 secs Computing kpt #: 175 total cpu time spent up to now is 93.6 secs Computing kpt #: 176 total cpu time spent up to now is 93.9 secs Computing kpt #: 177 total cpu time spent up to now is 94.3 secs Computing kpt #: 178 total cpu time spent up to now is 94.6 secs Computing kpt #: 179 total cpu time spent up to now is 94.9 secs Computing kpt #: 180 total cpu time spent up to now is 95.2 secs Computing kpt #: 181 total cpu time spent up to now is 95.5 secs Computing kpt #: 182 total cpu time spent up to now is 95.8 secs Computing kpt #: 183 total cpu time spent up to now is 96.1 secs Computing kpt #: 184 total cpu time spent up to now is 96.3 secs Computing kpt #: 185 total cpu time spent up to now is 96.6 secs Computing kpt #: 186 total cpu time spent up to now is 97.0 secs Computing kpt #: 187 total cpu time spent up to now is 97.4 secs Computing kpt #: 188 total cpu time spent up to now is 97.7 secs Computing kpt #: 189 total cpu time spent up to now is 98.0 secs Computing kpt #: 190 total cpu time spent up to now is 98.3 secs Computing kpt #: 191 total cpu time spent up to now is 98.6 secs Computing kpt #: 192 total cpu time spent up to now is 98.9 secs Computing kpt #: 193 total cpu time spent up to now is 99.2 secs Computing kpt #: 194 total cpu time spent up to now is 99.5 secs Computing kpt #: 195 total cpu time spent up to now is 99.8 secs Computing kpt #: 196 total cpu time spent up to now is 100.0 secs Computing kpt #: 197 total cpu time spent up to now is 100.3 secs Computing kpt #: 198 total cpu time spent up to now is 100.6 secs Computing kpt #: 199 total cpu time spent up to now is 100.9 secs Computing kpt #: 200 total cpu time spent up to now is 101.2 secs Computing kpt #: 201 total cpu time spent up to now is 101.5 secs Computing kpt #: 202 total cpu time spent up to now is 101.7 secs Computing kpt #: 203 total cpu time spent up to now is 102.1 secs Computing kpt #: 204 total cpu time spent up to now is 102.5 secs Computing kpt #: 205 total cpu time spent up to now is 102.8 secs Computing kpt #: 206 total cpu time spent up to now is 103.1 secs Computing kpt #: 207 total cpu time spent up to now is 103.4 secs Computing kpt #: 208 total cpu time spent up to now is 103.7 secs Computing kpt #: 209 total cpu time spent up to now is 104.0 secs Computing kpt #: 210 total cpu time spent up to now is 104.3 secs Computing kpt #: 211 total cpu time spent up to now is 104.7 secs Computing kpt #: 212 total cpu time spent up to now is 104.9 secs Computing kpt #: 213 total cpu time spent up to now is 105.2 secs Computing kpt #: 214 total cpu time spent up to now is 105.5 secs Computing kpt #: 215 total cpu time spent up to now is 105.8 secs Computing kpt #: 216 total cpu time spent up to now is 106.1 secs Computing kpt #: 217 total cpu time spent up to now is 106.4 secs Computing kpt #: 218 total cpu time spent up to now is 106.7 secs Computing kpt #: 219 total cpu time spent up to now is 107.1 secs Computing kpt #: 220 total cpu time spent up to now is 107.4 secs Computing kpt #: 221 total cpu time spent up to now is 107.7 secs Computing kpt #: 222 total cpu time spent up to now is 108.0 secs Computing kpt #: 223 total cpu time spent up to now is 108.3 secs Computing kpt #: 224 total cpu time spent up to now is 108.7 secs Computing kpt #: 225 total cpu time spent up to now is 109.0 secs Computing kpt #: 226 total cpu time spent up to now is 109.3 secs Computing kpt #: 227 total cpu time spent up to now is 109.6 secs Computing kpt #: 228 total cpu time spent up to now is 110.0 secs Computing kpt #: 229 total cpu time spent up to now is 110.3 secs Computing kpt #: 230 total cpu time spent up to now is 110.6 secs Computing kpt #: 231 total cpu time spent up to now is 110.9 secs Computing kpt #: 232 total cpu time spent up to now is 111.2 secs Computing kpt #: 233 total cpu time spent up to now is 111.5 secs Computing kpt #: 234 total cpu time spent up to now is 111.7 secs Computing kpt #: 235 total cpu time spent up to now is 112.0 secs Computing kpt #: 236 total cpu time spent up to now is 112.3 secs Computing kpt #: 237 total cpu time spent up to now is 112.6 secs Computing kpt #: 238 total cpu time spent up to now is 113.0 secs Computing kpt #: 239 total cpu time spent up to now is 113.3 secs Computing kpt #: 240 total cpu time spent up to now is 113.6 secs Computing kpt #: 241 total cpu time spent up to now is 114.0 secs Computing kpt #: 242 total cpu time spent up to now is 114.3 secs Computing kpt #: 243 total cpu time spent up to now is 114.7 secs Computing kpt #: 244 total cpu time spent up to now is 115.8 secs Computing kpt #: 245 total cpu time spent up to now is 116.1 secs Computing kpt #: 246 total cpu time spent up to now is 116.4 secs Computing kpt #: 247 total cpu time spent up to now is 116.7 secs Computing kpt #: 248 total cpu time spent up to now is 117.0 secs Computing kpt #: 249 total cpu time spent up to now is 117.4 secs Computing kpt #: 250 total cpu time spent up to now is 117.7 secs Computing kpt #: 251 total cpu time spent up to now is 118.0 secs Computing kpt #: 252 total cpu time spent up to now is 118.2 secs Computing kpt #: 253 total cpu time spent up to now is 118.5 secs Computing kpt #: 254 total cpu time spent up to now is 118.8 secs Computing kpt #: 255 total cpu time spent up to now is 119.1 secs Computing kpt #: 256 total cpu time spent up to now is 119.4 secs Computing kpt #: 257 total cpu time spent up to now is 119.6 secs Computing kpt #: 258 total cpu time spent up to now is 120.3 secs Computing kpt #: 259 total cpu time spent up to now is 120.6 secs Computing kpt #: 260 total cpu time spent up to now is 121.0 secs Computing kpt #: 261 total cpu time spent up to now is 121.3 secs Computing kpt #: 262 total cpu time spent up to now is 121.7 secs Computing kpt #: 263 total cpu time spent up to now is 122.0 secs Computing kpt #: 264 total cpu time spent up to now is 122.2 secs Computing kpt #: 265 total cpu time spent up to now is 122.5 secs Computing kpt #: 266 total cpu time spent up to now is 122.8 secs Computing kpt #: 267 total cpu time spent up to now is 123.0 secs Computing kpt #: 268 total cpu time spent up to now is 123.3 secs Computing kpt #: 269 total cpu time spent up to now is 123.5 secs Computing kpt #: 270 total cpu time spent up to now is 123.8 secs Computing kpt #: 271 total cpu time spent up to now is 124.0 secs Computing kpt #: 272 total cpu time spent up to now is 124.3 secs Computing kpt #: 273 total cpu time spent up to now is 124.5 secs Computing kpt #: 274 total cpu time spent up to now is 124.9 secs Computing kpt #: 275 total cpu time spent up to now is 125.2 secs Computing kpt #: 276 total cpu time spent up to now is 125.4 secs Computing kpt #: 277 total cpu time spent up to now is 125.7 secs Computing kpt #: 278 total cpu time spent up to now is 126.0 secs Computing kpt #: 279 total cpu time spent up to now is 126.3 secs Computing kpt #: 280 total cpu time spent up to now is 126.6 secs Computing kpt #: 281 total cpu time spent up to now is 126.9 secs Computing kpt #: 282 total cpu time spent up to now is 127.2 secs Computing kpt #: 283 total cpu time spent up to now is 127.5 secs Computing kpt #: 284 total cpu time spent up to now is 127.8 secs Computing kpt #: 285 total cpu time spent up to now is 128.1 secs Computing kpt #: 286 total cpu time spent up to now is 128.4 secs Computing kpt #: 287 total cpu time spent up to now is 128.7 secs Computing kpt #: 288 total cpu time spent up to now is 129.0 secs Computing kpt #: 289 total cpu time spent up to now is 129.3 secs Computing kpt #: 290 total cpu time spent up to now is 129.6 secs Computing kpt #: 291 total cpu time spent up to now is 129.9 secs Computing kpt #: 292 total cpu time spent up to now is 130.2 secs Computing kpt #: 293 total cpu time spent up to now is 130.4 secs Computing kpt #: 294 total cpu time spent up to now is 130.7 secs Computing kpt #: 295 total cpu time spent up to now is 131.0 secs Computing kpt #: 296 total cpu time spent up to now is 131.3 secs Computing kpt #: 297 total cpu time spent up to now is 131.6 secs Computing kpt #: 298 total cpu time spent up to now is 132.0 secs Computing kpt #: 299 total cpu time spent up to now is 132.3 secs Computing kpt #: 300 total cpu time spent up to now is 132.6 secs Computing kpt #: 301 total cpu time spent up to now is 133.0 secs Computing kpt #: 302 total cpu time spent up to now is 133.3 secs Computing kpt #: 303 total cpu time spent up to now is 133.7 secs Computing kpt #: 304 total cpu time spent up to now is 134.1 secs Computing kpt #: 305 total cpu time spent up to now is 134.3 secs Computing kpt #: 306 total cpu time spent up to now is 134.6 secs Computing kpt #: 307 total cpu time spent up to now is 134.9 secs Computing kpt #: 308 total cpu time spent up to now is 135.2 secs Computing kpt #: 309 total cpu time spent up to now is 135.5 secs Computing kpt #: 310 total cpu time spent up to now is 135.8 secs Computing kpt #: 311 total cpu time spent up to now is 136.1 secs Computing kpt #: 312 total cpu time spent up to now is 136.4 secs Computing kpt #: 313 total cpu time spent up to now is 136.6 secs Computing kpt #: 314 total cpu time spent up to now is 136.9 secs Computing kpt #: 315 total cpu time spent up to now is 137.2 secs Computing kpt #: 316 total cpu time spent up to now is 137.5 secs Computing kpt #: 317 total cpu time spent up to now is 137.8 secs Computing kpt #: 318 total cpu time spent up to now is 138.1 secs Computing kpt #: 319 total cpu time spent up to now is 138.4 secs Computing kpt #: 320 total cpu time spent up to now is 138.8 secs Computing kpt #: 321 total cpu time spent up to now is 139.1 secs Computing kpt #: 322 total cpu time spent up to now is 139.4 secs Computing kpt #: 323 total cpu time spent up to now is 139.7 secs Computing kpt #: 324 total cpu time spent up to now is 140.0 secs Computing kpt #: 325 total cpu time spent up to now is 140.2 secs Computing kpt #: 326 total cpu time spent up to now is 140.5 secs Computing kpt #: 327 total cpu time spent up to now is 140.8 secs Computing kpt #: 328 total cpu time spent up to now is 141.1 secs Computing kpt #: 329 total cpu time spent up to now is 141.4 secs Computing kpt #: 330 total cpu time spent up to now is 141.7 secs Computing kpt #: 331 total cpu time spent up to now is 142.0 secs Computing kpt #: 332 total cpu time spent up to now is 142.3 secs Computing kpt #: 333 total cpu time spent up to now is 142.5 secs Computing kpt #: 334 total cpu time spent up to now is 142.8 secs Computing kpt #: 335 total cpu time spent up to now is 143.1 secs Computing kpt #: 336 total cpu time spent up to now is 143.4 secs Computing kpt #: 337 total cpu time spent up to now is 143.7 secs Computing kpt #: 338 total cpu time spent up to now is 144.0 secs Computing kpt #: 339 total cpu time spent up to now is 144.3 secs Computing kpt #: 340 total cpu time spent up to now is 144.6 secs Computing kpt #: 341 total cpu time spent up to now is 145.0 secs Computing kpt #: 342 total cpu time spent up to now is 145.3 secs Computing kpt #: 343 total cpu time spent up to now is 145.6 secs Computing kpt #: 344 total cpu time spent up to now is 145.8 secs Computing kpt #: 345 total cpu time spent up to now is 146.1 secs Computing kpt #: 346 total cpu time spent up to now is 146.4 secs Computing kpt #: 347 total cpu time spent up to now is 146.7 secs Computing kpt #: 348 total cpu time spent up to now is 147.0 secs Computing kpt #: 349 total cpu time spent up to now is 147.3 secs Computing kpt #: 350 total cpu time spent up to now is 147.6 secs Computing kpt #: 351 total cpu time spent up to now is 147.9 secs Computing kpt #: 352 total cpu time spent up to now is 148.2 secs Computing kpt #: 353 total cpu time spent up to now is 148.5 secs Computing kpt #: 354 total cpu time spent up to now is 148.8 secs Computing kpt #: 355 total cpu time spent up to now is 149.1 secs Computing kpt #: 356 total cpu time spent up to now is 149.4 secs Computing kpt #: 357 total cpu time spent up to now is 149.6 secs Computing kpt #: 358 total cpu time spent up to now is 150.0 secs Computing kpt #: 359 total cpu time spent up to now is 150.3 secs Computing kpt #: 360 total cpu time spent up to now is 150.6 secs Computing kpt #: 361 total cpu time spent up to now is 150.9 secs Computing kpt #: 362 total cpu time spent up to now is 151.2 secs Computing kpt #: 363 total cpu time spent up to now is 151.5 secs Computing kpt #: 364 total cpu time spent up to now is 151.8 secs Computing kpt #: 365 total cpu time spent up to now is 152.1 secs Computing kpt #: 366 total cpu time spent up to now is 152.4 secs Computing kpt #: 367 total cpu time spent up to now is 152.7 secs Computing kpt #: 368 total cpu time spent up to now is 152.9 secs Computing kpt #: 369 total cpu time spent up to now is 153.2 secs Computing kpt #: 370 total cpu time spent up to now is 153.5 secs Computing kpt #: 371 total cpu time spent up to now is 153.7 secs Computing kpt #: 372 total cpu time spent up to now is 154.0 secs Computing kpt #: 373 total cpu time spent up to now is 154.2 secs Computing kpt #: 374 total cpu time spent up to now is 154.5 secs Computing kpt #: 375 total cpu time spent up to now is 154.7 secs Computing kpt #: 376 total cpu time spent up to now is 155.0 secs Computing kpt #: 377 total cpu time spent up to now is 155.3 secs Computing kpt #: 378 total cpu time spent up to now is 155.5 secs Computing kpt #: 379 total cpu time spent up to now is 155.8 secs Computing kpt #: 380 total cpu time spent up to now is 156.0 secs Computing kpt #: 381 total cpu time spent up to now is 156.4 secs Computing kpt #: 382 total cpu time spent up to now is 156.7 secs Computing kpt #: 383 total cpu time spent up to now is 156.9 secs Computing kpt #: 384 total cpu time spent up to now is 157.2 secs Computing kpt #: 385 total cpu time spent up to now is 157.5 secs Computing kpt #: 386 total cpu time spent up to now is 157.8 secs Computing kpt #: 387 total cpu time spent up to now is 158.1 secs Computing kpt #: 388 total cpu time spent up to now is 158.4 secs Computing kpt #: 389 total cpu time spent up to now is 158.6 secs Computing kpt #: 390 total cpu time spent up to now is 158.9 secs Computing kpt #: 391 total cpu time spent up to now is 159.2 secs Computing kpt #: 392 total cpu time spent up to now is 159.5 secs Computing kpt #: 393 total cpu time spent up to now is 159.7 secs Computing kpt #: 394 total cpu time spent up to now is 160.0 secs Computing kpt #: 395 total cpu time spent up to now is 160.3 secs Computing kpt #: 396 total cpu time spent up to now is 160.6 secs Computing kpt #: 397 total cpu time spent up to now is 160.9 secs Computing kpt #: 398 total cpu time spent up to now is 161.1 secs Computing kpt #: 399 total cpu time spent up to now is 161.4 secs Computing kpt #: 400 total cpu time spent up to now is 161.7 secs Computing kpt #: 401 total cpu time spent up to now is 161.9 secs Computing kpt #: 402 total cpu time spent up to now is 162.2 secs Computing kpt #: 403 total cpu time spent up to now is 162.5 secs Computing kpt #: 404 total cpu time spent up to now is 162.8 secs Computing kpt #: 405 total cpu time spent up to now is 163.1 secs ethr = 6.25E-11, avg # of iterations = 23.3 total cpu time spent up to now is 163.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8578 -3.8578 -1.2974 -1.2974 -1.2974 -1.2974 -0.8145 -0.8145 -0.2839 -0.2839 -0.2839 -0.2839 9.0045 9.0045 9.0045 9.0045 9.0383 9.0383 10.0541 10.0541 16.8949 16.8949 17.5199 17.5199 k = 0.0082-0.0047 0.0067 ( 1046 PWs) bands (ev): -3.8571 -3.8571 -1.2985 -1.2985 -1.2960 -1.2960 -0.8143 -0.8143 -0.2856 -0.2856 -0.2824 -0.2824 8.9972 8.9972 9.0025 9.0025 9.0344 9.0344 10.0635 10.0635 16.8943 16.8943 17.5162 17.5162 k = 0.0164-0.0095 0.0134 ( 1046 PWs) bands (ev): -3.8550 -3.8550 -1.2989 -1.2989 -1.2941 -1.2941 -0.8135 -0.8135 -0.2872 -0.2872 -0.2808 -0.2808 8.9745 8.9745 8.9961 8.9961 9.0256 9.0256 10.0905 10.0905 16.8923 16.8923 17.5054 17.5054 k = 0.0246-0.0142 0.0201 ( 1046 PWs) bands (ev): -3.8514 -3.8514 -1.2990 -1.2990 -1.2916 -1.2916 -0.8121 -0.8121 -0.2889 -0.2889 -0.2792 -0.2792 8.9358 8.9358 8.9856 8.9856 9.0143 9.0143 10.1329 10.1329 16.8883 16.8883 17.4883 17.4883 k = 0.0328-0.0189 0.0268 ( 1030 PWs) bands (ev): -3.8464 -3.8464 -1.2984 -1.2984 -1.2885 -1.2885 -0.8101 -0.8101 -0.2905 -0.2905 -0.2773 -0.2773 8.8845 8.8845 8.9712 8.9712 9.0005 9.0005 10.1879 10.1879 16.8815 16.8815 17.4666 17.4666 k = 0.0410-0.0237 0.0335 ( 1030 PWs) bands (ev): -3.8401 -3.8401 -1.2975 -1.2975 -1.2850 -1.2850 -0.8077 -0.8077 -0.2924 -0.2924 -0.2755 -0.2755 8.8235 8.8235 8.9526 8.9526 8.9834 8.9834 10.2524 10.2524 16.8704 16.8704 17.4421 17.4421 k = 0.0492-0.0284 0.0402 ( 1022 PWs) bands (ev): -3.8324 -3.8324 -1.2960 -1.2960 -1.2808 -1.2808 -0.8046 -0.8046 -0.2944 -0.2944 -0.2735 -0.2735 8.7553 8.7553 8.9301 8.9301 8.9629 8.9629 10.3241 10.3241 16.8534 16.8534 17.4176 17.4176 k = 0.0574-0.0331 0.0468 ( 1022 PWs) bands (ev): -3.8234 -3.8234 -1.2942 -1.2942 -1.2761 -1.2761 -0.8011 -0.8011 -0.2965 -0.2965 -0.2714 -0.2714 8.6821 8.6821 8.9039 8.9039 8.9390 8.9390 10.4014 10.4014 16.8285 16.8285 17.3956 17.3956 k = 0.0656-0.0379 0.0535 ( 1022 PWs) bands (ev): -3.8130 -3.8130 -1.2920 -1.2920 -1.2709 -1.2709 -0.7971 -0.7971 -0.2987 -0.2987 -0.2691 -0.2691 8.6049 8.6049 8.8740 8.8740 8.9117 8.9117 10.4826 10.4826 16.7942 16.7942 17.3789 17.3789 k = 0.0738-0.0426 0.0602 ( 1014 PWs) bands (ev): -3.8014 -3.8014 -1.2893 -1.2893 -1.2651 -1.2651 -0.7924 -0.7924 -0.3010 -0.3010 -0.2665 -0.2665 8.5250 8.5250 8.8408 8.8408 8.8812 8.8812 10.5669 10.5669 16.7494 16.7494 17.3693 17.3693 k = 0.0820-0.0473 0.0669 ( 1014 PWs) bands (ev): -3.7887 -3.7887 -1.2862 -1.2862 -1.2587 -1.2587 -0.7873 -0.7873 -0.3035 -0.3035 -0.2638 -0.2638 8.4429 8.4429 8.8042 8.8042 8.8473 8.8473 10.6533 10.6533 16.6943 16.6943 17.3676 17.3676 k = 0.0902-0.0521 0.0736 ( 1014 PWs) bands (ev): -3.7747 -3.7747 -1.2828 -1.2828 -1.2517 -1.2517 -0.7815 -0.7815 -0.3061 -0.3061 -0.2609 -0.2609 8.3590 8.3590 8.7643 8.7643 8.8104 8.8104 10.7413 10.7413 16.6297 16.6297 17.3736 17.3736 k = 0.0984-0.0568 0.0803 ( 1014 PWs) bands (ev): -3.7597 -3.7597 -1.2789 -1.2789 -1.2440 -1.2440 -0.7753 -0.7753 -0.3088 -0.3088 -0.2577 -0.2577 8.2739 8.2739 8.7215 8.7215 8.7704 8.7704 10.8303 10.8303 16.5571 16.5571 17.3868 17.3868 k = 0.1066-0.0615 0.0870 ( 1018 PWs) bands (ev): -3.7436 -3.7436 -1.2746 -1.2746 -1.2357 -1.2357 -0.7684 -0.7684 -0.3116 -0.3116 -0.2544 -0.2544 8.1876 8.1876 8.6758 8.6758 8.7276 8.7276 10.9198 10.9198 16.4780 16.4780 17.4062 17.4062 k = 0.1148-0.0663 0.0937 ( 1018 PWs) bands (ev): -3.7266 -3.7266 -1.2700 -1.2700 -1.2267 -1.2267 -0.7610 -0.7610 -0.3143 -0.3143 -0.2507 -0.2507 8.1005 8.1005 8.6274 8.6274 8.6820 8.6820 11.0096 11.0096 16.3939 16.3939 17.4310 17.4310 k = 0.1230-0.0710 0.1004 ( 1014 PWs) bands (ev): -3.7087 -3.7087 -1.2649 -1.2649 -1.2169 -1.2169 -0.7530 -0.7530 -0.3169 -0.3169 -0.2468 -0.2468 8.0127 8.0127 8.5765 8.5765 8.6340 8.6340 11.0992 11.0992 16.3061 16.3061 17.4606 17.4606 k = 0.1311-0.0757 0.1071 ( 1022 PWs) bands (ev): -3.6900 -3.6900 -1.2596 -1.2596 -1.2065 -1.2065 -0.7446 -0.7446 -0.3196 -0.3196 -0.2426 -0.2426 7.9241 7.9241 8.5233 8.5233 8.5835 8.5835 11.1883 11.1883 16.2156 16.2156 17.4943 17.4943 k = 0.1393-0.0805 0.1138 ( 1022 PWs) bands (ev): -3.6705 -3.6705 -1.2539 -1.2539 -1.1952 -1.1952 -0.7355 -0.7355 -0.3221 -0.3221 -0.2381 -0.2381 7.8350 7.8350 8.4680 8.4680 8.5309 8.5309 11.2766 11.2766 16.1233 16.1233 17.5317 17.5317 k = 0.1475-0.0852 0.1205 ( 1022 PWs) bands (ev): -3.6504 -3.6504 -1.2479 -1.2479 -1.1831 -1.1831 -0.7259 -0.7259 -0.3244 -0.3244 -0.2333 -0.2333 7.7452 7.7452 8.4107 8.4107 8.4763 8.4763 11.3637 11.3637 16.0302 16.0302 17.5725 17.5725 k = 0.1557-0.0899 0.1272 ( 1022 PWs) bands (ev): -3.6297 -3.6297 -1.2416 -1.2416 -1.1702 -1.1702 -0.7157 -0.7157 -0.3265 -0.3265 -0.2282 -0.2282 7.6549 7.6549 8.3517 8.3517 8.4199 8.4199 11.4494 11.4494 15.9368 15.9368 17.6163 17.6163 k = 0.1639-0.0946 0.1339 ( 1022 PWs) bands (ev): -3.6086 -3.6086 -1.2350 -1.2350 -1.1565 -1.1565 -0.7051 -0.7051 -0.3283 -0.3283 -0.2227 -0.2227 7.5640 7.5640 8.2911 8.2911 8.3618 8.3618 11.5333 11.5333 15.8438 15.8438 17.6629 17.6629 k = 0.1721-0.0994 0.1405 ( 1022 PWs) bands (ev): -3.5871 -3.5871 -1.2283 -1.2283 -1.1418 -1.1418 -0.6941 -0.6941 -0.3297 -0.3297 -0.2168 -0.2168 7.4725 7.4725 8.2292 8.2292 8.3022 8.3022 11.6150 11.6150 15.7516 15.7516 17.7121 17.7121 k = 0.1803-0.1041 0.1472 ( 1030 PWs) bands (ev): -3.5653 -3.5653 -1.2215 -1.2215 -1.1263 -1.1263 -0.6826 -0.6826 -0.3306 -0.3306 -0.2106 -0.2106 7.3803 7.3803 8.1659 8.1659 8.2412 8.2412 11.6942 11.6942 15.6609 15.6609 17.7637 17.7637 k = 0.1885-0.1088 0.1539 ( 1030 PWs) bands (ev): -3.5434 -3.5434 -1.2144 -1.2144 -1.1098 -1.1098 -0.6708 -0.6708 -0.3309 -0.3309 -0.2039 -0.2039 7.2876 7.2876 8.1017 8.1017 8.1792 8.1792 11.7706 11.7706 15.5721 15.5721 17.8175 17.8175 k = 0.1967-0.1136 0.1606 ( 1026 PWs) bands (ev): -3.5214 -3.5214 -1.2073 -1.2073 -1.0924 -1.0924 -0.6586 -0.6586 -0.3305 -0.3305 -0.1966 -0.1966 7.1942 7.1942 8.0367 8.0367 8.1163 8.1163 11.8437 11.8437 15.4856 15.4856 17.8734 17.8734 k = 0.2049-0.1183 0.1673 ( 1034 PWs) bands (ev): -3.4994 -3.4994 -1.2003 -1.2003 -1.0741 -1.0741 -0.6463 -0.6463 -0.3295 -0.3295 -0.1887 -0.1887 7.1000 7.1000 7.9710 7.9710 8.0525 8.0525 11.9131 11.9131 15.4019 15.4019 17.9312 17.9312 k = 0.2131-0.1230 0.1740 ( 1038 PWs) bands (ev): -3.4776 -3.4776 -1.1932 -1.1932 -1.0549 -1.0549 -0.6337 -0.6337 -0.3275 -0.3275 -0.1802 -0.1802 7.0051 7.0051 7.9048 7.9048 7.9882 7.9882 11.9785 11.9785 15.3214 15.3214 17.9906 17.9906 k = 0.2213-0.1278 0.1807 ( 1038 PWs) bands (ev): -3.4560 -3.4560 -1.1862 -1.1862 -1.0349 -1.0349 -0.6212 -0.6212 -0.3244 -0.3244 -0.1709 -0.1709 6.9096 6.9096 7.8384 7.8384 7.9234 7.9234 12.0394 12.0394 15.2444 15.2444 18.0510 18.0510 k = 0.2295-0.1325 0.1874 ( 1038 PWs) bands (ev): -3.4347 -3.4347 -1.1793 -1.1793 -1.0140 -1.0140 -0.6087 -0.6087 -0.3201 -0.3201 -0.1606 -0.1606 6.8134 6.8134 7.7717 7.7717 7.8584 7.8584 12.0955 12.0955 15.1714 15.1714 18.1099 18.1099 k = 0.2377-0.1372 0.1941 ( 1030 PWs) bands (ev): -3.4138 -3.4138 -1.1725 -1.1725 -0.9923 -0.9923 -0.5964 -0.5964 -0.3146 -0.3146 -0.1492 -0.1492 6.7165 6.7165 7.7052 7.7052 7.7934 7.7934 12.1465 12.1465 15.1026 15.1026 18.1192 18.1192 k = 0.2459-0.1420 0.2008 ( 1022 PWs) bands (ev): -3.3934 -3.3934 -1.1659 -1.1659 -0.9701 -0.9701 -0.5844 -0.5844 -0.3077 -0.3077 -0.1365 -0.1365 6.6188 6.6188 7.6388 7.6388 7.7283 7.7283 12.1919 12.1919 15.0384 15.0384 18.0281 18.0281 k = 0.2541-0.1467 0.2075 ( 1022 PWs) bands (ev): -3.3736 -3.3736 -1.1596 -1.1596 -0.9473 -0.9473 -0.5730 -0.5730 -0.2997 -0.2997 -0.1223 -0.1223 6.5204 6.5204 7.5727 7.5727 7.6635 7.6635 12.2315 12.2315 14.9788 14.9788 17.9348 17.9348 k = 0.2623-0.1514 0.2142 ( 1022 PWs) bands (ev): -3.3544 -3.3544 -1.1537 -1.1537 -0.9242 -0.9242 -0.5621 -0.5621 -0.2906 -0.2906 -0.1062 -0.1062 6.4212 6.4212 7.5071 7.5071 7.5991 7.5991 12.2651 12.2651 14.9241 14.9241 17.8482 17.8482 k = 0.2705-0.1562 0.2209 ( 1030 PWs) bands (ev): -3.3359 -3.3359 -1.1481 -1.1481 -0.9009 -0.9009 -0.5519 -0.5519 -0.2805 -0.2805 -0.0880 -0.0880 6.3214 6.3214 7.4422 7.4422 7.5352 7.5352 12.2925 12.2925 14.8744 14.8744 17.7692 17.7692 k = 0.2787-0.1609 0.2275 ( 1030 PWs) bands (ev): -3.3181 -3.3181 -1.1428 -1.1428 -0.8774 -0.8774 -0.5422 -0.5422 -0.2695 -0.2695 -0.0671 -0.0671 6.2210 6.2210 7.3780 7.3780 7.4720 7.4720 12.3138 12.3138 14.8295 14.8295 17.6978 17.6978 k = 0.2869-0.1656 0.2342 ( 1030 PWs) bands (ev): -3.3011 -3.3011 -1.1380 -1.1380 -0.8540 -0.8540 -0.5332 -0.5332 -0.2580 -0.2580 -0.0434 -0.0434 6.1200 6.1200 7.3148 7.3148 7.4096 7.4096 12.3290 12.3290 14.7894 14.7894 17.6341 17.6341 k = 0.2951-0.1704 0.2409 ( 1030 PWs) bands (ev): -3.2849 -3.2849 -1.1335 -1.1335 -0.8307 -0.8307 -0.5247 -0.5247 -0.2463 -0.2463 -0.0165 -0.0165 6.0185 6.0185 7.2527 7.2527 7.3483 7.3483 12.3385 12.3385 14.7537 14.7537 17.5781 17.5781 k = 0.3033-0.1751 0.2476 ( 1030 PWs) bands (ev): -3.2695 -3.2695 -1.1295 -1.1295 -0.8078 -0.8078 -0.5167 -0.5167 -0.2346 -0.2346 0.0138 0.0138 5.9166 5.9166 7.1918 7.1918 7.2880 7.2880 12.3425 12.3425 14.7223 14.7223 17.5295 17.5295 k = 0.3115-0.1798 0.2543 ( 1030 PWs) bands (ev): -3.2550 -3.2550 -1.1258 -1.1258 -0.7854 -0.7854 -0.5092 -0.5092 -0.2231 -0.2231 0.0476 0.0476 5.8145 5.8145 7.1322 7.1322 7.2290 7.2290 12.3415 12.3415 14.6946 14.6946 17.4883 17.4883 k = 0.3197-0.1846 0.2610 ( 1030 PWs) bands (ev): -3.2413 -3.2413 -1.1227 -1.1227 -0.7635 -0.7635 -0.5021 -0.5021 -0.2120 -0.2120 0.0849 0.0849 5.7122 5.7122 7.0741 7.0741 7.1714 7.1714 12.3358 12.3358 14.6703 14.6703 17.4540 17.4540 k = 0.3279-0.1893 0.2677 ( 1030 PWs) bands (ev): -3.2285 -3.2285 -1.1199 -1.1199 -0.7424 -0.7424 -0.4952 -0.4952 -0.2013 -0.2013 0.1256 0.1256 5.6100 5.6100 7.0176 7.0176 7.1154 7.1154 12.3262 12.3262 14.6490 14.6490 17.4265 17.4265 k = 0.3361-0.1940 0.2744 ( 1030 PWs) bands (ev): -3.2165 -3.2165 -1.1176 -1.1176 -0.7220 -0.7220 -0.4886 -0.4886 -0.1911 -0.1911 0.1695 0.1695 5.5080 5.5080 6.9628 6.9628 7.0610 7.0610 12.3131 12.3131 14.6301 14.6301 17.4053 17.4053 k = 0.3443-0.1988 0.2811 ( 1030 PWs) bands (ev): -3.2054 -3.2054 -1.1156 -1.1156 -0.7025 -0.7025 -0.4822 -0.4822 -0.1814 -0.1814 0.2163 0.2163 5.4064 5.4064 6.9099 6.9099 7.0083 7.0083 12.2973 12.2973 14.6133 14.6133 17.3901 17.3901 k = 0.3525-0.2035 0.2878 ( 1030 PWs) bands (ev): -3.1950 -3.1950 -1.1141 -1.1141 -0.6839 -0.6839 -0.4760 -0.4760 -0.1722 -0.1722 0.2657 0.2657 5.3055 5.3055 6.8589 6.8589 6.9576 6.9576 12.2791 12.2791 14.5982 14.5982 17.3803 17.3803 k = 0.3607-0.2082 0.2945 ( 1034 PWs) bands (ev): -3.1855 -3.1855 -1.1129 -1.1129 -0.6663 -0.6663 -0.4700 -0.4700 -0.1634 -0.1634 0.3174 0.3174 5.2056 5.2056 6.8100 6.8100 6.9088 6.9088 12.2593 12.2593 14.5845 14.5845 17.3754 17.3754 k = 0.3689-0.2130 0.3012 ( 1034 PWs) bands (ev): -3.1767 -3.1767 -1.1120 -1.1120 -0.6496 -0.6496 -0.4641 -0.4641 -0.1550 -0.1550 0.3710 0.3710 5.1069 5.1069 6.7632 6.7632 6.8622 6.8622 12.2383 12.2383 14.5719 14.5719 17.3750 17.3750 k = 0.3770-0.2177 0.3079 ( 1034 PWs) bands (ev): -3.1687 -3.1687 -1.1114 -1.1114 -0.6339 -0.6339 -0.4583 -0.4583 -0.1471 -0.1471 0.4261 0.4261 5.0097 5.0097 6.7188 6.7188 6.8179 6.8179 12.2166 12.2166 14.5603 14.5603 17.3783 17.3783 k = 0.3852-0.2224 0.3146 ( 1042 PWs) bands (ev): -3.1614 -3.1614 -1.1111 -1.1111 -0.6194 -0.6194 -0.4528 -0.4528 -0.1397 -0.1397 0.4821 0.4821 4.9146 4.9146 6.6766 6.6766 6.7757 6.7757 12.1947 12.1947 14.5494 14.5494 17.3849 17.3849 k = 0.3934-0.2272 0.3212 ( 1042 PWs) bands (ev): -3.1547 -3.1547 -1.1109 -1.1109 -0.6058 -0.6058 -0.4474 -0.4474 -0.1326 -0.1326 0.5387 0.5387 4.8219 4.8219 6.6370 6.6370 6.7361 6.7361 12.1730 12.1730 14.5392 14.5392 17.3941 17.3941 k = 0.4016-0.2319 0.3279 ( 1042 PWs) bands (ev): -3.1487 -3.1487 -1.1110 -1.1110 -0.5932 -0.5932 -0.4422 -0.4422 -0.1260 -0.1260 0.5952 0.5952 4.7320 4.7320 6.6000 6.6000 6.6991 6.6991 12.1517 12.1517 14.5297 14.5297 17.4054 17.4054 k = 0.4098-0.2366 0.3346 ( 1042 PWs) bands (ev): -3.1433 -3.1433 -1.1112 -1.1112 -0.5817 -0.5817 -0.4373 -0.4373 -0.1198 -0.1198 0.6512 0.6512 4.6456 4.6456 6.5656 6.5656 6.6646 6.6646 12.1312 12.1312 14.5208 14.5208 17.4182 17.4182 k = 0.4180-0.2414 0.3413 ( 1042 PWs) bands (ev): -3.1385 -3.1385 -1.1115 -1.1115 -0.5712 -0.5712 -0.4326 -0.4326 -0.1140 -0.1140 0.7059 0.7059 4.5631 4.5631 6.5339 6.5339 6.6329 6.6329 12.1118 12.1118 14.5125 14.5125 17.4319 17.4319 k = 0.4262-0.2461 0.3480 ( 1046 PWs) bands (ev): -3.1343 -3.1343 -1.1119 -1.1119 -0.5618 -0.5618 -0.4283 -0.4283 -0.1087 -0.1087 0.7588 0.7588 4.4852 4.4852 6.5050 6.5050 6.6039 6.6039 12.0936 12.0936 14.5047 14.5047 17.4461 17.4461 k = 0.4344-0.2508 0.3547 ( 1046 PWs) bands (ev): -3.1305 -3.1305 -1.1124 -1.1124 -0.5533 -0.5533 -0.4242 -0.4242 -0.1039 -0.1039 0.8090 0.8090 4.4126 4.4126 6.4789 6.4789 6.5778 6.5778 12.0769 12.0769 14.4977 14.4977 17.4601 17.4601 k = 0.4426-0.2555 0.3614 ( 1054 PWs) bands (ev): -3.1273 -3.1273 -1.1129 -1.1129 -0.5460 -0.5460 -0.4207 -0.4207 -0.0996 -0.0996 0.8559 0.8559 4.3460 4.3460 6.4558 6.4558 6.5546 6.5546 12.0618 12.0618 14.4914 14.4914 17.4735 17.4735 k = 0.4508-0.2603 0.3681 ( 1050 PWs) bands (ev): -3.1246 -3.1246 -1.1132 -1.1132 -0.5396 -0.5396 -0.4174 -0.4174 -0.0959 -0.0959 0.8987 0.8987 4.2863 4.2863 6.4356 6.4356 6.5343 6.5343 12.0485 12.0485 14.4858 14.4858 17.4862 17.4862 k = 0.4590-0.2650 0.3748 ( 1050 PWs) bands (ev): -3.1223 -3.1223 -1.1137 -1.1137 -0.5342 -0.5342 -0.4145 -0.4145 -0.0926 -0.0926 0.9366 0.9366 4.2341 4.2341 6.4185 6.4185 6.5171 6.5171 12.0371 12.0371 14.4810 14.4810 17.4975 17.4975 k = 0.4672-0.2697 0.3815 ( 1042 PWs) bands (ev): -3.1204 -3.1204 -1.1140 -1.1140 -0.5297 -0.5297 -0.4121 -0.4121 -0.0899 -0.0899 0.9689 0.9689 4.1901 4.1901 6.4044 6.4044 6.5030 6.5030 12.0276 12.0276 14.4770 14.4770 17.5072 17.5072 k = 0.4754-0.2745 0.3882 ( 1034 PWs) bands (ev): -3.1190 -3.1190 -1.1141 -1.1141 -0.5262 -0.5262 -0.4101 -0.4101 -0.0878 -0.0878 0.9949 0.9949 4.1551 4.1551 6.3935 6.3935 6.4920 6.4920 12.0202 12.0202 14.4739 14.4739 17.5153 17.5153 k = 0.4836-0.2792 0.3949 ( 1034 PWs) bands (ev): -3.1180 -3.1180 -1.1143 -1.1143 -0.5238 -0.5238 -0.4088 -0.4088 -0.0862 -0.0862 1.0139 1.0139 4.1296 4.1296 6.3856 6.3856 6.4841 6.4841 12.0149 12.0149 14.4716 14.4716 17.5210 17.5210 k = 0.4918-0.2839 0.4016 ( 1034 PWs) bands (ev): -3.1174 -3.1174 -1.1145 -1.1145 -0.5223 -0.5223 -0.4080 -0.4080 -0.0853 -0.0853 1.0255 1.0255 4.1141 4.1141 6.3809 6.3809 6.4794 6.4794 12.0116 12.0116 14.4703 14.4703 17.5245 17.5245 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -3.1172 -3.1172 -1.1145 -1.1145 -0.5218 -0.5218 -0.4077 -0.4077 -0.0850 -0.0850 1.0294 1.0294 4.1089 4.1089 6.3793 6.3793 6.4778 6.4778 12.0106 12.0106 14.4698 14.4698 17.5256 17.5256 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -3.1172 -3.1172 -1.1145 -1.1145 -0.5218 -0.5218 -0.4077 -0.4077 -0.0850 -0.0850 1.0294 1.0294 4.1089 4.1089 6.3793 6.3793 6.4778 6.4778 12.0106 12.0106 14.4698 14.4698 17.5256 17.5256 k = 0.5000-0.2794 0.4148 ( 1034 PWs) bands (ev): -3.1188 -3.1156 -1.1178 -1.1107 -0.5358 -0.5092 -0.4118 -0.4030 -0.0912 -0.0796 1.0250 1.0363 4.1089 4.1091 6.3741 6.3813 6.4749 6.4776 12.0125 12.0166 14.4716 14.4726 17.5243 17.5257 k = 0.5000-0.2701 0.4214 ( 1034 PWs) bands (ev): -3.1203 -3.1139 -1.1207 -1.1065 -0.5510 -0.4982 -0.4151 -0.3980 -0.0982 -0.0749 1.0233 1.0456 4.1091 4.1094 6.3654 6.3800 6.4687 6.4745 12.0225 12.0305 14.4781 14.4801 17.5217 17.5245 k = 0.5000-0.2607 0.4280 ( 1034 PWs) bands (ev): -3.1217 -3.1122 -1.1231 -1.1018 -0.5671 -0.4892 -0.4173 -0.3926 -0.1059 -0.0710 1.0242 1.0574 4.1094 4.1099 6.3531 6.3758 6.4594 6.4688 12.0404 12.0523 14.4892 14.4921 17.5179 17.5221 k = 0.5000-0.2514 0.4346 ( 1036 PWs) bands (ev): -3.1232 -3.1105 -1.1250 -1.0967 -0.5841 -0.4827 -0.4179 -0.3871 -0.1143 -0.0679 1.0276 1.0714 4.1099 4.1105 6.3373 6.3685 6.4469 6.4607 12.0661 12.0817 14.5047 14.5085 17.5129 17.5184 k = 0.5000-0.2421 0.4412 ( 1040 PWs) bands (ev): -3.1246 -3.1088 -1.1265 -1.0912 -0.6017 -0.4789 -0.4168 -0.3813 -0.1233 -0.0656 1.0335 1.0875 4.1105 4.1113 6.3178 6.3584 6.4314 6.4505 12.0993 12.1185 14.5246 14.5292 17.5066 17.5136 k = 0.5000-0.2328 0.4478 ( 1048 PWs) bands (ev): -3.1259 -3.1071 -1.1275 -1.0853 -0.6199 -0.4778 -0.4141 -0.3754 -0.1329 -0.0639 1.0417 1.1055 4.1112 4.1123 6.2949 6.3454 6.4133 6.4384 12.1400 12.1624 14.5486 14.5540 17.4991 17.5075 k = 0.5000-0.2235 0.4543 ( 1044 PWs) bands (ev): -3.1272 -3.1053 -1.1280 -1.0791 -0.6384 -0.4786 -0.4101 -0.3693 -0.1428 -0.0628 1.0524 1.1254 4.1122 4.1134 6.2688 6.3296 6.3931 6.4248 12.1878 12.2131 14.5766 14.5827 17.4904 17.5003 k = 0.5000-0.2142 0.4609 ( 1044 PWs) bands (ev): -3.1283 -3.1035 -1.1281 -1.0725 -0.6574 -0.4809 -0.4055 -0.3631 -0.1533 -0.0625 1.0651 1.1468 4.1133 4.1146 6.2397 6.3107 6.3713 6.4097 12.2424 12.2703 14.6083 14.6149 17.4807 17.4921 k = 0.5000-0.2049 0.4675 ( 1050 PWs) bands (ev): -3.1295 -3.1017 -1.1278 -1.0658 -0.6766 -0.4843 -0.4010 -0.3568 -0.1641 -0.0628 1.0799 1.1697 4.1144 4.1159 6.2078 6.2885 6.3487 6.3934 12.3035 12.3336 14.6434 14.6505 17.4696 17.4825 k = 0.5000-0.1956 0.4741 ( 1054 PWs) bands (ev): -3.1306 -3.1000 -1.1271 -1.0587 -0.6958 -0.4880 -0.3966 -0.3503 -0.1750 -0.0636 1.0963 1.1936 4.1158 4.1174 6.1736 6.2629 6.3257 6.3761 12.3704 12.4024 14.6815 14.6891 17.4577 17.4722 k = 0.5000-0.1862 0.4807 ( 1054 PWs) bands (ev): -3.1316 -3.0982 -1.1258 -1.0514 -0.7151 -0.4921 -0.3927 -0.3437 -0.1861 -0.0650 1.1143 1.2185 4.1172 4.1190 6.1375 6.2344 6.3029 6.3579 12.4431 12.4764 14.7225 14.7302 17.4448 17.4608 k = 0.5000-0.1769 0.4873 ( 1050 PWs) bands (ev): -3.1325 -3.0964 -1.1241 -1.0440 -0.7343 -0.4962 -0.3892 -0.3369 -0.1972 -0.0669 1.1337 1.2442 4.1188 4.1207 6.0999 6.2032 6.2802 6.3390 12.5208 12.5551 14.7658 14.7736 17.4310 17.4487 k = 0.5000-0.1676 0.4938 ( 1050 PWs) bands (ev): -3.1334 -3.0946 -1.1220 -1.0365 -0.7534 -0.5003 -0.3864 -0.3300 -0.2084 -0.0693 1.1541 1.2703 4.1204 4.1225 6.0611 6.1699 6.2576 6.3195 12.6032 12.6381 14.8111 14.8189 17.4164 17.4357 k = 0.5000-0.1583 0.5004 ( 1050 PWs) bands (ev): -3.1342 -3.0929 -1.1196 -1.0289 -0.7723 -0.5042 -0.3843 -0.3230 -0.2194 -0.0721 1.1753 1.2968 4.1222 4.1243 6.0216 6.1353 6.2353 6.2998 12.6897 12.7247 14.8579 14.8655 17.4009 17.4220 k = 0.5000-0.1490 0.5070 ( 1046 PWs) bands (ev): -3.1350 -3.0912 -1.1167 -1.0214 -0.7908 -0.5079 -0.3828 -0.3158 -0.2301 -0.0753 1.1972 1.3233 4.1240 4.1262 5.9818 6.0998 6.2131 6.2799 12.7799 12.8144 14.9059 14.9132 17.3849 17.4077 k = 0.5000-0.1397 0.5136 ( 1046 PWs) bands (ev): -3.1357 -3.0896 -1.1135 -1.0139 -0.8091 -0.5112 -0.3820 -0.3086 -0.2405 -0.0790 1.2194 1.3497 4.1258 4.1282 5.9421 6.0639 6.1912 6.2600 12.8730 12.9067 14.9545 14.9614 17.3683 17.3929 k = 0.5000-0.1304 0.5202 ( 1050 PWs) bands (ev): -3.1364 -3.0880 -1.1099 -1.0066 -0.8269 -0.5142 -0.3820 -0.3014 -0.2506 -0.0831 1.2416 1.3757 4.1276 4.1301 5.9028 6.0281 6.1698 6.2404 12.9685 13.0009 15.0034 15.0097 17.3513 17.3776 k = 0.5000-0.1211 0.5268 ( 1050 PWs) bands (ev): -3.1370 -3.0865 -1.1060 -0.9996 -0.8443 -0.5167 -0.3826 -0.2941 -0.2601 -0.0874 1.2637 1.4011 4.1295 4.1321 5.8643 5.9928 6.1489 6.2212 13.0657 13.0963 15.0519 15.0575 17.3340 17.3622 k = 0.5000-0.1117 0.5334 ( 1050 PWs) bands (ev): -3.1375 -3.0850 -1.1017 -0.9928 -0.8612 -0.5186 -0.3840 -0.2867 -0.2689 -0.0921 1.2853 1.4257 4.1314 4.1340 5.8271 5.9585 6.1288 6.2025 13.1638 13.1921 15.0998 15.1045 17.3166 17.3466 k = 0.5000-0.1024 0.5399 ( 1046 PWs) bands (ev): -3.1380 -3.0837 -1.0970 -0.9863 -0.8775 -0.5199 -0.3862 -0.2792 -0.2770 -0.0969 1.3064 1.4494 4.1332 4.1359 5.7915 5.9255 6.1095 6.1847 13.2621 13.2876 15.1464 15.1502 17.2993 17.3311 k = 0.5000-0.0931 0.5465 ( 1050 PWs) bands (ev): -3.1385 -3.0825 -1.0920 -0.9803 -0.8933 -0.5207 -0.3892 -0.2843 -0.2718 -0.1021 1.3265 1.4717 4.1349 4.1377 5.7576 5.8940 6.0913 6.1678 13.3594 13.3817 15.1912 15.1940 17.2823 17.3159 k = 0.5000-0.0838 0.5531 ( 1054 PWs) bands (ev): -3.1390 -3.0813 -1.0866 -0.9746 -0.9086 -0.5209 -0.3930 -0.2907 -0.2645 -0.1075 1.3455 1.4926 4.1366 4.1395 5.7259 5.8644 6.0743 6.1519 13.4548 13.4734 15.2338 15.2355 17.2658 17.3012 k = 0.5000-0.0745 0.5597 ( 1054 PWs) bands (ev): -3.1393 -3.0803 -1.0808 -0.9695 -0.9231 -0.5204 -0.3973 -0.2962 -0.2572 -0.1130 1.3631 1.5120 4.1382 4.1411 5.6968 5.8372 6.0587 6.1374 13.5470 13.5615 15.2736 15.2743 17.2501 17.2872 k = 0.5000-0.0652 0.5663 ( 1054 PWs) bands (ev): -3.1396 -3.0793 -1.0747 -0.9649 -0.9371 -0.5194 -0.4022 -0.3008 -0.2500 -0.1185 1.3793 1.5295 4.1396 4.1426 5.6704 5.8124 6.0446 6.1241 13.6347 13.6448 15.3097 15.3101 17.2354 17.2741 k = 0.5000-0.0559 0.5729 ( 1054 PWs) bands (ev): -3.1399 -3.0785 -1.0682 -0.9608 -0.9504 -0.5179 -0.4074 -0.3045 -0.2431 -0.1240 1.3937 1.5451 4.1409 4.1439 5.6470 5.7904 6.0321 6.1124 13.7162 13.7217 15.3415 15.3430 17.2219 17.2622 k = 0.5000-0.0466 0.5794 ( 1050 PWs) bands (ev): -3.1401 -3.0777 -1.0612 -0.9631 -0.9573 -0.5160 -0.4126 -0.3075 -0.2366 -0.1293 1.4062 1.5586 4.1421 4.1451 5.6268 5.7715 6.0213 6.1024 13.7899 13.7908 15.3693 15.3717 17.2100 17.2509 k = 0.5000-0.0372 0.5860 ( 1046 PWs) bands (ev): -3.1402 -3.0771 -1.0539 -0.9751 -0.9544 -0.5139 -0.4175 -0.3098 -0.2306 -0.1343 1.4167 1.5698 4.1430 4.1461 5.6100 5.7557 6.0123 6.0940 13.8504 13.8539 15.3925 15.3958 17.1737 17.1999 k = 0.5000-0.0279 0.5926 ( 1046 PWs) bands (ev): -3.1404 -3.0766 -1.0463 -0.9864 -0.9522 -0.5119 -0.4220 -0.3115 -0.2254 -0.1387 1.4249 1.5787 4.1438 4.1468 5.5968 5.7433 6.0052 6.0874 13.8989 13.9062 15.4110 15.4149 17.1096 17.1917 k = 0.5000-0.0186 0.5992 ( 1048 PWs) bands (ev): -3.1405 -3.0763 -1.0384 -0.9970 -0.9506 -0.5101 -0.4256 -0.3127 -0.2214 -0.1423 1.4309 1.5850 4.1443 4.1474 5.5872 5.7343 6.0002 6.0826 13.9347 13.9450 15.4243 15.4289 17.0624 17.1858 k = 0.5000-0.0093 0.6058 ( 1048 PWs) bands (ev): -3.1405 -3.0761 -1.0308 -1.0062 -0.9497 -0.5089 -0.4279 -0.3134 -0.2187 -0.1447 1.4345 1.5889 4.1447 4.1477 5.5814 5.7288 5.9971 6.0797 13.9567 13.9690 15.4324 15.4373 17.0333 17.1822 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -3.1406 -3.0760 -1.0264 -1.0111 -0.9493 -0.5085 -0.4287 -0.3136 -0.2177 -0.1455 1.4357 1.5902 4.1448 4.1479 5.5795 5.7270 5.9961 6.0788 13.9642 13.9771 15.4352 15.4401 17.0235 17.1810 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -3.1406 -3.0760 -1.0264 -1.0111 -0.9493 -0.5085 -0.4287 -0.3136 -0.2177 -0.1455 1.4357 1.5902 4.1448 4.1479 5.5795 5.7270 5.9961 6.0788 13.9642 13.9771 15.4352 15.4401 17.0235 17.1810 k = 0.4943 0.0098 0.6124 ( 1048 PWs) bands (ev): -3.1406 -3.0761 -1.0290 -1.0086 -0.9492 -0.5087 -0.4284 -0.3138 -0.2180 -0.1452 1.4345 1.5890 4.1442 4.1478 5.5781 5.7253 6.0006 6.0850 13.9608 13.9736 15.4323 15.4371 17.0093 17.1858 k = 0.4886 0.0197 0.6124 ( 1048 PWs) bands (ev): -3.1408 -3.0764 -1.0347 -1.0033 -0.9487 -0.5094 -0.4274 -0.3145 -0.2189 -0.1442 1.4309 1.5856 4.1424 4.1471 5.5731 5.7193 6.0149 6.1036 13.9508 13.9630 15.4236 15.4278 16.9833 17.1404 k = 0.4830 0.0295 0.6124 ( 1046 PWs) bands (ev): -3.1410 -3.0769 -1.0413 -0.9972 -0.9481 -0.5104 -0.4258 -0.3156 -0.2201 -0.1425 1.4255 1.5803 4.1396 4.1456 5.5643 5.7090 6.0397 6.1336 13.9338 13.9454 15.4090 15.4122 16.9609 17.1042 k = 0.4773 0.0394 0.6124 ( 1044 PWs) bands (ev): -3.1413 -3.0776 -1.0483 -0.9908 -0.9472 -0.5115 -0.4238 -0.3171 -0.2219 -0.1403 1.4184 1.5735 4.1357 4.1432 5.5522 5.6948 6.0747 6.1730 13.9098 13.9211 15.3890 15.3909 16.9466 17.0780 k = 0.4716 0.0492 0.6124 ( 1044 PWs) bands (ev): -3.1416 -3.0784 -1.0553 -0.9845 -0.9460 -0.5127 -0.4216 -0.3191 -0.2239 -0.1377 1.4100 1.5655 4.1310 4.1397 5.5376 5.6778 6.1187 6.2199 13.8788 13.8905 15.3643 15.3649 16.9410 17.0613 k = 0.4659 0.0590 0.6124 ( 1048 PWs) bands (ev): -3.1421 -3.0794 -1.0624 -0.9784 -0.9447 -0.5138 -0.4195 -0.3214 -0.2261 -0.1348 1.4007 1.5565 4.1253 4.1354 5.5214 5.6591 6.1698 6.2724 13.8411 13.8540 15.3351 15.3365 16.9433 17.0531 k = 0.4602 0.0689 0.6124 ( 1048 PWs) bands (ev): -3.1426 -3.0804 -1.0693 -0.9726 -0.9429 -0.5147 -0.4173 -0.3239 -0.2286 -0.1316 1.3906 1.5469 4.1190 4.1303 5.5043 5.6396 6.2266 6.3291 13.7974 13.8121 15.3034 15.3063 16.9521 17.0521 k = 0.4545 0.0787 0.6124 ( 1050 PWs) bands (ev): -3.1431 -3.0816 -1.0761 -0.9673 -0.9407 -0.5153 -0.4154 -0.3267 -0.2311 -0.1283 1.3802 1.5368 4.1122 4.1246 5.4870 5.6200 6.2875 6.3885 13.7484 13.7654 15.2709 15.2751 16.9660 17.0569 k = 0.4489 0.0886 0.6124 ( 1049 PWs) bands (ev): -3.1436 -3.0828 -1.0825 -0.9628 -0.9379 -0.5154 -0.4139 -0.3294 -0.2336 -0.1248 1.3695 1.5266 4.1050 4.1186 5.4699 5.6007 6.3510 6.4495 13.6953 13.7146 15.2387 15.2441 16.9835 17.0661 k = 0.4432 0.0984 0.6124 ( 1051 PWs) bands (ev): -3.1441 -3.0841 -1.0887 -0.9592 -0.9344 -0.5151 -0.4131 -0.3319 -0.2361 -0.1213 1.3588 1.5164 4.0976 4.1122 5.4533 5.5822 6.4158 6.5109 13.6392 13.6606 15.2077 15.2141 17.0032 17.0786 k = 0.4375 0.1083 0.6124 ( 1047 PWs) bands (ev): -3.1446 -3.0853 -1.0945 -0.9565 -0.9303 -0.5142 -0.4131 -0.3341 -0.2386 -0.1178 1.3483 1.5064 4.0901 4.1057 5.4376 5.5646 6.4809 6.5717 13.5814 13.6045 15.1785 15.1858 17.0239 17.0931 k = 0.4318 0.1181 0.6124 ( 1051 PWs) bands (ev): -3.1451 -3.0866 -1.1000 -0.9545 -0.9259 -0.5128 -0.4140 -0.3360 -0.2410 -0.1145 1.3381 1.4967 4.0828 4.0993 5.4229 5.5482 6.5450 6.6307 13.5230 13.5473 15.1516 15.1597 17.0448 17.1087 k = 0.4261 0.1279 0.6124 ( 1047 PWs) bands (ev): -3.1455 -3.0879 -1.1050 -0.9529 -0.9213 -0.5108 -0.4158 -0.3373 -0.2433 -0.1113 1.3286 1.4876 4.0758 4.0931 5.4093 5.5332 6.6072 6.6872 13.4657 13.4904 15.1273 15.1360 17.0651 17.1246 k = 0.4205 0.1378 0.6124 ( 1054 PWs) bands (ev): -3.1460 -3.0891 -1.1096 -0.9519 -0.9169 -0.5084 -0.4186 -0.3382 -0.2455 -0.1083 1.3195 1.4791 4.0690 4.0871 5.3968 5.5194 6.6665 6.7401 13.4105 13.4350 15.1056 15.1149 17.0842 17.1401 k = 0.4148 0.1476 0.6124 ( 1050 PWs) bands (ev): -3.1463 -3.0901 -1.1136 -0.9511 -0.9126 -0.5053 -0.4223 -0.3386 -0.2475 -0.1056 1.3114 1.4714 4.0629 4.0816 5.3858 5.5072 6.7220 6.7886 13.3587 13.3824 15.0866 15.0964 17.1018 17.1547 k = 0.4091 0.1575 0.6124 ( 1050 PWs) bands (ev): -3.1467 -3.0912 -1.1172 -0.9505 -0.9086 -0.5018 -0.4266 -0.3387 -0.2493 -0.1031 1.3042 1.4645 4.0573 4.0767 5.3761 5.4966 6.7726 6.8319 13.3116 13.3337 15.0704 15.0805 17.1176 17.1681 k = 0.4034 0.1673 0.6124 ( 1051 PWs) bands (ev): -3.1470 -3.0921 -1.1202 -0.9500 -0.9052 -0.4980 -0.4314 -0.3386 -0.2508 -0.1010 1.2978 1.4585 4.0525 4.0724 5.3679 5.4875 6.8177 6.8692 13.2701 13.2900 15.0568 15.0672 17.1312 17.1799 k = 0.3977 0.1771 0.6124 ( 1053 PWs) bands (ev): -3.1473 -3.0928 -1.1228 -0.9497 -0.9022 -0.4938 -0.4365 -0.3383 -0.2522 -0.0992 1.2926 1.4535 4.0484 4.0687 5.3611 5.4800 6.8564 6.9000 13.2352 13.2524 15.0457 15.0564 17.1425 17.1897 k = 0.3920 0.1870 0.6124 ( 1053 PWs) bands (ev): -3.1475 -3.0934 -1.1247 -0.9495 -0.8999 -0.4896 -0.4416 -0.3380 -0.2532 -0.0978 1.2884 1.4496 4.0452 4.0658 5.3558 5.4742 6.8880 6.9238 13.2077 13.2218 15.0373 15.0481 17.1514 17.1976 k = 0.3864 0.1968 0.6124 ( 1053 PWs) bands (ev): -3.1476 -3.0939 -1.1262 -0.9494 -0.8982 -0.4857 -0.4461 -0.3377 -0.2540 -0.0968 1.2854 1.4468 4.0429 4.0637 5.3520 5.4700 6.9118 6.9404 13.1880 13.1990 15.0312 15.0422 17.1578 17.2033 k = 0.3807 0.2067 0.6124 ( 1045 PWs) bands (ev): -3.1477 -3.0941 -1.1270 -0.9492 -0.8971 -0.4826 -0.4494 -0.3374 -0.2544 -0.0961 1.2837 1.4451 4.0415 4.0624 5.3497 5.4675 6.9268 6.9498 13.1764 13.1847 15.0277 15.0387 17.1618 17.2069 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.3692 0.2132 0.6030 ( 1047 PWs) bands (ev): -3.1498 -3.0952 -1.1268 -0.9464 -0.9053 -0.4845 -0.4510 -0.3495 -0.2503 -0.0999 1.2853 1.4508 4.0300 4.0538 5.3295 5.4447 6.9753 6.9968 13.2445 13.2552 15.0249 15.0357 17.1193 17.1672 k = 0.3635 0.2098 0.5935 ( 1047 PWs) bands (ev): -3.1520 -3.0965 -1.1265 -0.9498 -0.9076 -0.4873 -0.4514 -0.3618 -0.2458 -0.1039 1.2830 1.4525 4.0203 4.0466 5.3176 5.4300 7.0197 7.0419 13.3168 13.3312 15.0160 15.0267 17.0724 17.1233 k = 0.3577 0.2065 0.5841 ( 1047 PWs) bands (ev): -3.1544 -3.0982 -1.1261 -0.9583 -0.9048 -0.4898 -0.4519 -0.3743 -0.2413 -0.1080 1.2757 1.4492 4.0126 4.0412 5.3132 5.4226 7.0652 7.0881 13.3897 13.4078 14.9999 15.0106 17.0227 17.0764 k = 0.3519 0.2032 0.5747 ( 1043 PWs) bands (ev): -3.1570 -3.1001 -1.1258 -0.9691 -0.8997 -0.4921 -0.4525 -0.3866 -0.2369 -0.1121 1.2630 1.4407 4.0079 4.0385 5.3159 5.4222 7.1116 7.1353 13.4633 13.4849 14.9766 14.9875 16.9706 17.0269 k = 0.3462 0.1999 0.5653 ( 1043 PWs) bands (ev): -3.1598 -3.1024 -1.1255 -0.9805 -0.8942 -0.4941 -0.4533 -0.3990 -0.2326 -0.1163 1.2447 1.4266 4.0070 4.0391 5.3254 5.4285 7.1590 7.1833 13.5376 13.5628 14.9464 14.9575 16.9165 16.9753 k = 0.3404 0.1965 0.5558 ( 1043 PWs) bands (ev): -3.1628 -3.1051 -1.1253 -0.9921 -0.8889 -0.4958 -0.4542 -0.4112 -0.2284 -0.1204 1.2206 1.4068 4.0107 4.0438 5.3412 5.4414 7.2071 7.2321 13.6127 13.6415 14.9096 14.9211 16.8608 16.9220 k = 0.3346 0.1932 0.5464 ( 1055 PWs) bands (ev): -3.1661 -3.1082 -1.1253 -1.0035 -0.8842 -0.4973 -0.4555 -0.4234 -0.2246 -0.1247 1.1905 1.3811 4.0196 4.0532 5.3630 5.4603 7.2558 7.2814 13.6886 13.7209 14.8665 14.8784 16.8039 16.8672 k = 0.3288 0.1899 0.5370 ( 1055 PWs) bands (ev): -3.1696 -3.1117 -1.1252 -1.0146 -0.8801 -0.4983 -0.4571 -0.4350 -0.2210 -0.1290 1.1548 1.3499 4.0342 4.0678 5.3905 5.4852 7.3052 7.3315 13.7655 13.8012 14.8176 14.8300 16.7465 16.8118 k = 0.3231 0.1865 0.5276 ( 1055 PWs) bands (ev): -3.1734 -3.1155 -1.1252 -1.0254 -0.8768 -0.4990 -0.4598 -0.4456 -0.2178 -0.1332 1.1136 1.3133 4.0548 4.0878 5.4231 5.5154 7.3551 7.3820 13.8433 13.8822 14.7634 14.7763 16.6888 16.7559 k = 0.3173 0.1832 0.5182 ( 1055 PWs) bands (ev): -3.1774 -3.1198 -1.1252 -1.0357 -0.8744 -0.4994 -0.4656 -0.4530 -0.2149 -0.1375 1.0673 1.2716 4.0815 4.1136 5.4607 5.5506 7.4055 7.4329 13.9220 13.9640 14.7044 14.7177 16.6313 16.7000 k = 0.3115 0.1799 0.5087 ( 1059 PWs) bands (ev): -3.1818 -3.1245 -1.1253 -1.0458 -0.8730 -0.4995 -0.4751 -0.4567 -0.2125 -0.1419 1.0161 1.2252 4.1143 4.1450 5.5028 5.5907 7.4561 7.4841 14.0015 14.0461 14.6414 14.6546 16.5742 16.6445 k = 0.3058 0.1765 0.4993 ( 1059 PWs) bands (ev): -3.1865 -3.1297 -1.1255 -1.0555 -0.8724 -0.4993 -0.4861 -0.4589 -0.2105 -0.1463 0.9608 1.1746 4.1532 4.1821 5.5492 5.6353 7.5069 7.5355 14.0813 14.1277 14.5759 14.5881 16.5179 16.5896 k = 0.3000 0.1732 0.4899 ( 1049 PWs) bands (ev): -3.1914 -3.1352 -1.1257 -1.0647 -0.8726 -0.4988 -0.4973 -0.4607 -0.2088 -0.1506 0.9018 1.1205 4.1979 4.2248 5.5997 5.6842 7.5579 7.5870 14.1606 14.2061 14.5110 14.5196 16.4627 16.5359 k = 0.2942 0.1699 0.4805 ( 1049 PWs) bands (ev): -3.1967 -3.1413 -1.1260 -1.0737 -0.8739 -0.5086 -0.4981 -0.4624 -0.2078 -0.1552 0.8396 1.0632 4.2483 4.2728 5.6540 5.7370 7.6089 7.6385 14.2349 14.2694 14.4535 14.4587 16.4088 16.4833 k = 0.2885 0.1665 0.4711 ( 1049 PWs) bands (ev): -3.2024 -3.1478 -1.1265 -1.0824 -0.8762 -0.5199 -0.4973 -0.4642 -0.2073 -0.1598 0.7749 1.0033 4.3039 4.3259 5.7119 5.7936 7.6598 7.6899 14.2759 14.2798 14.4148 14.4613 16.3565 16.4324 k = 0.2827 0.1632 0.4616 ( 1049 PWs) bands (ev): -3.2085 -3.1549 -1.1271 -1.0909 -0.8793 -0.5312 -0.4963 -0.4661 -0.2075 -0.1645 0.7083 0.9415 4.3646 4.3839 5.7733 5.8537 7.7105 7.7411 14.2197 14.2439 14.4553 14.5249 16.3059 16.3832 k = 0.2769 0.1599 0.4522 ( 1049 PWs) bands (ev): -3.2150 -3.1625 -1.1278 -1.0990 -0.8833 -0.5424 -0.4953 -0.4681 -0.2082 -0.1694 0.6401 0.8783 4.4299 4.4464 5.8379 5.9172 7.7610 7.7920 14.1428 14.1700 14.5322 14.6081 16.2572 16.3360 k = 0.2712 0.1566 0.4428 ( 1045 PWs) bands (ev): -3.2219 -3.1706 -1.1286 -1.1069 -0.8882 -0.5535 -0.4942 -0.4701 -0.2095 -0.1743 0.5713 0.8141 4.4997 4.5132 5.9057 5.9838 7.8112 7.8426 14.0586 14.0868 14.6173 14.6975 16.2107 16.2911 k = 0.2654 0.1532 0.4334 ( 1045 PWs) bands (ev): -3.2294 -3.1794 -1.1296 -1.1145 -0.8939 -0.5647 -0.4932 -0.4725 -0.2114 -0.1794 0.5021 0.7496 4.5735 4.5840 5.9763 6.0535 7.8609 7.8926 13.9704 13.9993 14.7056 14.7901 16.1665 16.2487 k = 0.2596 0.1499 0.4240 ( 1049 PWs) bands (ev): -3.2373 -3.1887 -1.1308 -1.1220 -0.9004 -0.5759 -0.4924 -0.4751 -0.2140 -0.1848 0.4332 0.6851 4.6512 4.6586 6.0496 6.1259 7.9101 7.9421 13.8796 13.9091 14.7956 14.8847 16.1248 16.2089 k = 0.2538 0.1466 0.4145 ( 1049 PWs) bands (ev): -3.2457 -3.1986 -1.1321 -1.1293 -0.9077 -0.5871 -0.4916 -0.4781 -0.2172 -0.1903 0.3650 0.6211 4.7324 4.7367 6.1256 6.2009 7.9586 7.9910 13.7867 13.8168 14.8870 14.9809 16.0858 16.1721 k = 0.2481 0.1432 0.4051 ( 1049 PWs) bands (ev): -3.2547 -3.2091 -1.1363 -1.1337 -0.9157 -0.5984 -0.4910 -0.4814 -0.2210 -0.1959 0.2982 0.5581 4.8168 4.8181 6.2040 6.2784 8.0066 8.0392 13.6922 13.7229 14.9791 15.0783 16.0498 16.1386 k = 0.2423 0.1399 0.3957 ( 1049 PWs) bands (ev): -3.2642 -3.2203 -1.1432 -1.1354 -0.9244 -0.6098 -0.4908 -0.4854 -0.2255 -0.2018 0.2333 0.4963 4.9026 4.9044 6.2846 6.3582 8.0537 8.0866 13.5965 13.6277 15.0717 15.1766 16.0170 16.1087 k = 0.2365 0.1366 0.3863 ( 1051 PWs) bands (ev): -3.2744 -3.2321 -1.1499 -1.1373 -0.9338 -0.6215 -0.4909 -0.4901 -0.2306 -0.2078 0.1707 0.4361 4.9900 4.9947 6.3673 6.4400 8.1001 8.1331 13.4996 13.5314 15.1642 15.2753 15.9878 16.0829 k = 0.2308 0.1332 0.3768 ( 1047 PWs) bands (ev): -3.2851 -3.2446 -1.1565 -1.1394 -0.9437 -0.6335 -0.4957 -0.4914 -0.2365 -0.2140 0.1113 0.3779 5.0801 5.0877 6.4519 6.5237 8.1457 8.1789 13.4020 13.4342 15.2560 15.3739 15.9628 16.0618 k = 0.2250 0.1299 0.3674 ( 1047 PWs) bands (ev): -3.2964 -3.2578 -1.1629 -1.1417 -0.9543 -0.6461 -0.5025 -0.4924 -0.2430 -0.2204 0.0556 0.3220 5.1727 5.1831 6.5382 6.6091 8.1903 8.2235 13.3038 13.3364 15.3462 15.4711 15.9433 16.0463 k = 0.2192 0.1266 0.3580 ( 1051 PWs) bands (ev): -3.3085 -3.2717 -1.1693 -1.1443 -0.9655 -0.6594 -0.5107 -0.4942 -0.2502 -0.2269 0.0044 0.2686 5.2677 5.2807 6.6261 6.6960 8.2338 8.2670 13.2051 13.2380 15.4335 15.5646 15.9313 16.0378 k = 0.2135 0.1232 0.3486 ( 1051 PWs) bands (ev): -3.3211 -3.2862 -1.1755 -1.1471 -0.9771 -0.6735 -0.5205 -0.4966 -0.2582 -0.2336 -0.0418 0.2180 5.3648 5.3804 6.7153 6.7841 8.2764 8.3096 13.1062 13.1393 15.5158 15.6496 15.9318 16.0380 k = 0.2077 0.1199 0.3392 ( 1055 PWs) bands (ev): -3.3345 -3.3015 -1.1817 -1.1501 -0.9892 -0.6889 -0.5321 -0.5000 -0.2668 -0.2404 -0.0825 0.1704 5.4640 5.4820 6.8056 6.8734 8.3178 8.3509 13.0071 13.0404 15.5903 15.7165 15.9542 16.0497 k = 0.2019 0.1166 0.3297 ( 1055 PWs) bands (ev): -3.3485 -3.3174 -1.1877 -1.1533 -1.0017 -0.7058 -0.5453 -0.5043 -0.2759 -0.2471 -0.1172 0.1261 5.5651 5.5854 6.8968 6.9636 8.3581 8.3911 12.9080 12.9414 15.6541 15.7565 16.0072 16.0759 k = 0.1962 0.1132 0.3203 ( 1055 PWs) bands (ev): -3.3631 -3.3341 -1.1936 -1.1567 -1.0145 -0.7246 -0.5600 -0.5098 -0.2851 -0.2537 -0.1461 0.0851 5.6680 5.6903 6.9888 7.0544 8.3973 8.4301 12.8090 12.8425 15.7049 15.7751 16.0853 16.1186 k = 0.1904 0.1099 0.3109 ( 1055 PWs) bands (ev): -3.3785 -3.3513 -1.1995 -1.1603 -1.0277 -0.7455 -0.5756 -0.5165 -0.2940 -0.2601 -0.1697 0.0475 5.7725 5.7968 7.0812 7.1457 8.4353 8.4679 12.7102 12.7437 15.7434 15.7840 16.1762 16.1769 k = 0.1846 0.1066 0.3015 ( 1055 PWs) bands (ev): -3.3944 -3.3692 -1.2053 -1.1641 -1.0410 -0.7687 -0.5915 -0.5245 -0.3022 -0.2662 -0.1888 0.0134 5.8784 5.9045 7.1739 7.2371 8.4720 8.5043 12.6118 12.6451 15.7727 15.7906 16.2476 16.2727 k = 0.1788 0.1033 0.2921 ( 1047 PWs) bands (ev): -3.4110 -3.3877 -1.2109 -1.1680 -1.0544 -0.7940 -0.6070 -0.5338 -0.3093 -0.2718 -0.2044 -0.0174 5.9859 6.0136 7.2667 7.3286 8.5076 8.5395 12.5137 12.5469 15.7966 15.7980 16.3263 16.3713 k = 0.1731 0.0999 0.2826 ( 1041 PWs) bands (ev): -3.4281 -3.4067 -1.2164 -1.1722 -1.0680 -0.8213 -0.6218 -0.5445 -0.3151 -0.2769 -0.2172 -0.0449 6.0945 6.1238 7.3592 7.4197 8.5419 8.5734 12.4162 12.4491 15.8076 15.8184 16.4097 16.4700 k = 0.1673 0.0966 0.2732 ( 1041 PWs) bands (ev): -3.4459 -3.4263 -1.2220 -1.1765 -1.0815 -0.8501 -0.6358 -0.5564 -0.3197 -0.2815 -0.2280 -0.0694 6.2042 6.2348 7.4512 7.5104 8.5749 8.6059 12.3192 12.3517 15.8202 15.8401 16.4952 16.5678 k = 0.1615 0.0933 0.2638 ( 1041 PWs) bands (ev): -3.4641 -3.4463 -1.2274 -1.1810 -1.0951 -0.8798 -0.6488 -0.5694 -0.3231 -0.2854 -0.2372 -0.0911 6.3149 6.3466 7.5426 7.6002 8.6065 8.6371 12.2228 12.2549 15.8364 15.8633 16.5809 16.6636 k = 0.1558 0.0899 0.2544 ( 1041 PWs) bands (ev): -3.4828 -3.4666 -1.2328 -1.1857 -1.1084 -0.9098 -0.6609 -0.5832 -0.3255 -0.2887 -0.2451 -0.1103 6.4265 6.4591 7.6329 7.6890 8.6369 8.6669 12.1270 12.1587 15.8564 15.8888 16.6653 16.7566 k = 0.1500 0.0866 0.2449 ( 1041 PWs) bands (ev): -3.5019 -3.4873 -1.2381 -1.1904 -1.1216 -0.9397 -0.6722 -0.5976 -0.3269 -0.2912 -0.2521 -0.1273 6.5388 6.5722 7.7220 7.7766 8.6660 8.6954 12.0320 12.0630 15.8803 15.9171 16.7473 16.8461 k = 0.1442 0.0833 0.2355 ( 1041 PWs) bands (ev): -3.5212 -3.5082 -1.2432 -1.1953 -1.1345 -0.9690 -0.6828 -0.6125 -0.3276 -0.2932 -0.2583 -0.1424 6.6517 6.6858 7.8097 7.8626 8.6939 8.7225 11.9376 11.9681 15.9084 15.9488 16.8259 16.9311 k = 0.1385 0.0799 0.2261 ( 1041 PWs) bands (ev): -3.5409 -3.5293 -1.2483 -1.2002 -1.1470 -0.9974 -0.6927 -0.6274 -0.3277 -0.2946 -0.2638 -0.1558 6.7651 6.7998 7.8956 7.9468 8.7204 8.7482 11.8441 11.8738 15.9405 15.9840 16.9001 17.0110 k = 0.1327 0.0766 0.2167 ( 1041 PWs) bands (ev): -3.5606 -3.5504 -1.2532 -1.2052 -1.1592 -1.0247 -0.7022 -0.6424 -0.3272 -0.2954 -0.2686 -0.1678 6.8789 6.9139 7.9797 8.0291 8.7457 8.7727 11.7513 11.7802 15.9768 16.0229 16.9690 17.0848 k = 0.1269 0.0733 0.2073 ( 1029 PWs) bands (ev): -3.5805 -3.5715 -1.2579 -1.2102 -1.1708 -1.0507 -0.7110 -0.6570 -0.3262 -0.2957 -0.2728 -0.1784 6.9931 7.0283 8.0616 8.1092 8.7698 8.7958 11.6593 11.6873 16.0173 16.0654 17.0319 17.1517 k = 0.1212 0.0699 0.1978 ( 1029 PWs) bands (ev): -3.6003 -3.5925 -1.2626 -1.2153 -1.1821 -1.0754 -0.7196 -0.6713 -0.3249 -0.2958 -0.2766 -0.1881 7.1072 7.1425 8.1410 8.1868 8.7925 8.8177 11.5681 11.5951 16.0617 16.1116 17.0882 17.2110 k = 0.1154 0.0666 0.1884 ( 1031 PWs) bands (ev): -3.6200 -3.6133 -1.2670 -1.2204 -1.1929 -1.0986 -0.7278 -0.6851 -0.3234 -0.2955 -0.2799 -0.1969 7.2213 7.2564 8.2178 8.2617 8.8141 8.8382 11.4777 11.5037 16.1099 16.1613 17.1371 17.2618 k = 0.1096 0.0633 0.1790 ( 1031 PWs) bands (ev): -3.6395 -3.6337 -1.2713 -1.2255 -1.2032 -1.1204 -0.7356 -0.6983 -0.3216 -0.2950 -0.2828 -0.2050 7.3352 7.3701 8.2918 8.3337 8.8345 8.8575 11.3881 11.4129 16.1617 16.2143 17.1786 17.3038 k = 0.1038 0.0600 0.1696 ( 1023 PWs) bands (ev): -3.6587 -3.6538 -1.2753 -1.2305 -1.2129 -1.1406 -0.7430 -0.7108 -0.3195 -0.2941 -0.2852 -0.2122 7.4489 7.4834 8.3629 8.4027 8.8537 8.8756 11.2994 11.3229 16.2169 16.2702 17.2124 17.3365 k = 0.0981 0.0566 0.1602 ( 1027 PWs) bands (ev): -3.6775 -3.6734 -1.2792 -1.2356 -1.2221 -1.1595 -0.7502 -0.7228 -0.3174 -0.2932 -0.2872 -0.2190 7.5620 7.5960 8.4308 8.4685 8.8718 8.8924 11.2113 11.2336 16.2749 16.3287 17.2390 17.3601 k = 0.0923 0.0533 0.1507 ( 1027 PWs) bands (ev): -3.6958 -3.6924 -1.2827 -1.2406 -1.2308 -1.1768 -0.7570 -0.7339 -0.3152 -0.2922 -0.2889 -0.2252 7.6744 7.7078 8.4953 8.5308 8.8887 8.9081 11.1241 11.1450 16.3354 16.3890 17.2589 17.3751 k = 0.0865 0.0500 0.1413 ( 1025 PWs) bands (ev): -3.7135 -3.7107 -1.2860 -1.2454 -1.2389 -1.1928 -0.7635 -0.7443 -0.3129 -0.2911 -0.2903 -0.2309 7.7860 7.8186 8.5565 8.5897 8.9045 8.9226 11.0377 11.0571 16.3975 16.4506 17.2732 17.3828 k = 0.0808 0.0466 0.1319 ( 1025 PWs) bands (ev): -3.7305 -3.7283 -1.2890 -1.2502 -1.2465 -1.2073 -0.7696 -0.7539 -0.3106 -0.2913 -0.2900 -0.2363 7.8965 7.9282 8.6140 8.6449 8.9193 8.9359 10.9521 10.9699 16.4606 16.5125 17.2834 17.3848 k = 0.0750 0.0433 0.1225 ( 1029 PWs) bands (ev): -3.7468 -3.7450 -1.2918 -1.2548 -1.2537 -1.2207 -0.7755 -0.7628 -0.3084 -0.2920 -0.2889 -0.2413 8.0057 8.0363 8.6679 8.6964 8.9330 8.9481 10.8673 10.8835 16.5236 16.5736 17.2911 17.3832 k = 0.0692 0.0400 0.1131 ( 1025 PWs) bands (ev): -3.7622 -3.7608 -1.2941 -1.2602 -1.2593 -1.2326 -0.7808 -0.7708 -0.3061 -0.2923 -0.2878 -0.2459 8.1134 8.1429 8.7182 8.7440 8.9457 8.9593 10.7835 10.7981 16.5853 16.6324 17.2981 17.3800 k = 0.0635 0.0366 0.1036 ( 1025 PWs) bands (ev): -3.7767 -3.7756 -1.2962 -1.2662 -1.2637 -1.2434 -0.7859 -0.7782 -0.3040 -0.2924 -0.2868 -0.2502 8.2192 8.2474 8.7645 8.7878 8.9575 8.9694 10.7007 10.7136 16.6443 16.6875 17.3064 17.3775 k = 0.0577 0.0333 0.0942 ( 1025 PWs) bands (ev): -3.7902 -3.7893 -1.2980 -1.2717 -1.2679 -1.2531 -0.7906 -0.7848 -0.3020 -0.2922 -0.2859 -0.2543 8.3228 8.3494 8.8071 8.8275 8.9683 8.9785 10.6191 10.6303 16.6991 16.7371 17.3176 17.3774 k = 0.0519 0.0300 0.0848 ( 1025 PWs) bands (ev): -3.8026 -3.8020 -1.2994 -1.2768 -1.2718 -1.2616 -0.7949 -0.7907 -0.3000 -0.2918 -0.2850 -0.2581 8.4236 8.4486 8.8457 8.8633 8.9783 8.9865 10.5391 10.5485 16.7481 16.7799 17.3331 17.3813 k = 0.0462 0.0266 0.0754 ( 1025 PWs) bands (ev): -3.8138 -3.8134 -1.3005 -1.2813 -1.2756 -1.2691 -0.7988 -0.7958 -0.2982 -0.2911 -0.2843 -0.2617 8.5211 8.5443 8.8805 8.8949 8.9875 8.9937 10.4610 10.4687 16.7899 16.8148 17.3536 17.3904 k = 0.0404 0.0233 0.0659 ( 1025 PWs) bands (ev): -3.8239 -3.8236 -1.3012 -1.2852 -1.2792 -1.2756 -0.8023 -0.8003 -0.2965 -0.2903 -0.2837 -0.2651 8.6145 8.6357 8.9113 8.9224 8.9959 8.9999 10.3853 10.3914 16.8236 16.8416 17.3785 17.4048 k = 0.0346 0.0200 0.0565 ( 1035 PWs) bands (ev): -3.8328 -3.8326 -1.3017 -1.2887 -1.2827 -1.2812 -0.8055 -0.8042 -0.2949 -0.2894 -0.2834 -0.2684 8.7028 8.7217 8.9379 8.9454 9.0035 9.0051 10.3130 10.3175 16.8492 16.8612 17.4065 17.4237 k = 0.0288 0.0167 0.0471 ( 1035 PWs) bands (ev): -3.8403 -3.8402 -1.3018 -1.2916 -1.2862 -1.2855 -0.8082 -0.8074 -0.2932 -0.2883 -0.2831 -0.2714 8.7845 8.8008 8.9606 8.9644 9.0098 9.0108 10.2453 10.2484 16.8676 16.8747 17.4354 17.4456 k = 0.0231 0.0133 0.0377 ( 1039 PWs) bands (ev): -3.8466 -3.8465 -1.3016 -1.2940 -1.2899 -1.2886 -0.8104 -0.8100 -0.2916 -0.2873 -0.2829 -0.2742 8.8577 8.8710 8.9790 8.9791 9.0143 9.0176 10.1839 10.1857 16.8799 16.8835 17.4628 17.4680 k = 0.0173 0.0100 0.0283 ( 1049 PWs) bands (ev): -3.8515 -3.8515 -1.3011 -1.2959 -1.2930 -1.2913 -0.8123 -0.8121 -0.2899 -0.2864 -0.2830 -0.2769 8.9196 8.9295 8.9899 8.9926 9.0193 9.0238 10.1311 10.1320 16.8876 16.8892 17.4865 17.4887 k = 0.0115 0.0067 0.0188 ( 1049 PWs) bands (ev): -3.8550 -3.8550 -1.3002 -1.2971 -1.2953 -1.2937 -0.8135 -0.8135 -0.2880 -0.2854 -0.2832 -0.2795 8.9670 8.9726 8.9974 9.0009 9.0261 9.0295 10.0899 10.0902 16.8921 16.8925 17.5047 17.5053 k = 0.0058 0.0033 0.0094 ( 1049 PWs) bands (ev): -3.8571 -3.8571 -1.2990 -1.2977 -1.2967 -1.2957 -0.8143 -0.8143 -0.2861 -0.2846 -0.2835 -0.2818 8.9956 8.9971 9.0021 9.0043 9.0342 9.0350 10.0633 10.0634 16.8943 16.8943 17.5160 17.5161 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8578 -3.8578 -1.2974 -1.2974 -1.2974 -1.2974 -0.8145 -0.8145 -0.2839 -0.2839 -0.2839 -0.2839 9.0045 9.0045 9.0045 9.0045 9.0383 9.0383 10.0541 10.0541 16.8949 16.8949 17.5199 17.5199 k = 0.0000 0.0000 0.0000 ( 1037 PWs) bands (ev): -3.8578 -3.8578 -1.2974 -1.2974 -1.2974 -1.2974 -0.8145 -0.8145 -0.2839 -0.2839 -0.2839 -0.2839 9.0045 9.0045 9.0045 9.0045 9.0383 9.0383 10.0541 10.0541 16.8949 16.8949 17.5199 17.5199 k = 0.0094 0.0054 0.0039 ( 1046 PWs) bands (ev): -3.8571 -3.8571 -1.2990 -1.2972 -1.2972 -1.2956 -0.8142 -0.8142 -0.2861 -0.2841 -0.2841 -0.2817 8.9960 8.9960 9.0023 9.0048 9.0347 9.0347 10.0634 10.0634 16.8943 16.8943 17.5160 17.5160 k = 0.0189 0.0109 0.0077 ( 1046 PWs) bands (ev): -3.8550 -3.8550 -1.3003 -1.2961 -1.2961 -1.2935 -0.8135 -0.8135 -0.2881 -0.2843 -0.2843 -0.2793 8.9678 8.9678 8.9983 9.0032 9.0282 9.0282 10.0901 10.0901 16.8923 16.8923 17.5047 17.5047 k = 0.0283 0.0163 0.0116 ( 1049 PWs) bands (ev): -3.8515 -3.8515 -1.3014 -1.2943 -1.2943 -1.2913 -0.8121 -0.8121 -0.2900 -0.2848 -0.2848 -0.2767 8.9198 8.9198 8.9924 8.9997 9.0214 9.0214 10.1315 10.1315 16.8884 16.8884 17.4870 17.4870 k = 0.0377 0.0218 0.0154 ( 1040 PWs) bands (ev): -3.8465 -3.8465 -1.3021 -1.2917 -1.2917 -1.2886 -0.8102 -0.8102 -0.2915 -0.2853 -0.2853 -0.2739 8.8561 8.8561 8.9848 8.9945 9.0138 9.0138 10.1845 10.1845 16.8816 16.8816 17.4644 17.4644 k = 0.0472 0.0272 0.0193 ( 1040 PWs) bands (ev): -3.8403 -3.8403 -1.3026 -1.2884 -1.2884 -1.2858 -0.8078 -0.8078 -0.2929 -0.2861 -0.2861 -0.2710 8.7800 8.7800 8.9754 8.9874 9.0048 9.0048 10.2458 10.2458 16.8708 16.8708 17.4390 17.4390 k = 0.0566 0.0327 0.0231 ( 1034 PWs) bands (ev): -3.8326 -3.8326 -1.3028 -1.2844 -1.2844 -1.2827 -0.8049 -0.8049 -0.2941 -0.2869 -0.2869 -0.2679 8.6943 8.6943 8.9643 8.9787 8.9942 8.9942 10.3133 10.3133 16.8542 16.8542 17.4132 17.4132 k = 0.0660 0.0381 0.0270 ( 1028 PWs) bands (ev): -3.8237 -3.8237 -1.3026 -1.2796 -1.2796 -1.2793 -0.8013 -0.8013 -0.2951 -0.2879 -0.2879 -0.2647 8.6009 8.6009 8.9515 8.9681 8.9818 8.9818 10.3849 10.3849 16.8304 16.8304 17.3898 17.3898 k = 0.0755 0.0436 0.0308 ( 1028 PWs) bands (ev): -3.8136 -3.8136 -1.3023 -1.2759 -1.2740 -1.2740 -0.7973 -0.7973 -0.2959 -0.2890 -0.2890 -0.2614 8.5012 8.5012 8.9371 8.9559 8.9678 8.9678 10.4594 10.4594 16.7979 16.7979 17.3711 17.3711 k = 0.0849 0.0490 0.0347 ( 1028 PWs) bands (ev): -3.8022 -3.8022 -1.3018 -1.2723 -1.2676 -1.2676 -0.7927 -0.7927 -0.2965 -0.2903 -0.2903 -0.2580 8.3962 8.3962 8.9211 8.9420 8.9521 8.9521 10.5359 10.5359 16.7561 16.7561 17.3586 17.3586 k = 0.0943 0.0545 0.0385 ( 1028 PWs) bands (ev): -3.7897 -3.7897 -1.3010 -1.2685 -1.2603 -1.2603 -0.7876 -0.7876 -0.2968 -0.2915 -0.2915 -0.2544 8.2866 8.2866 8.9036 8.9266 8.9349 8.9349 10.6137 10.6137 16.7054 16.7054 17.3528 17.3528 k = 0.1038 0.0599 0.0424 ( 1028 PWs) bands (ev): -3.7762 -3.7762 -1.3000 -1.2647 -1.2520 -1.2520 -0.7820 -0.7820 -0.2969 -0.2928 -0.2928 -0.2507 8.1729 8.1729 8.8847 8.9097 8.9162 8.9162 10.6923 10.6923 16.6469 16.6469 17.3534 17.3534 k = 0.1132 0.0654 0.0462 ( 1028 PWs) bands (ev): -3.7616 -3.7616 -1.2989 -1.2607 -1.2429 -1.2429 -0.7758 -0.7758 -0.2966 -0.2942 -0.2942 -0.2469 8.0556 8.0556 8.8645 8.8913 8.8961 8.8961 10.7712 10.7712 16.5821 16.5821 17.3595 17.3595 k = 0.1226 0.0708 0.0501 ( 1025 PWs) bands (ev): -3.7461 -3.7461 -1.2975 -1.2566 -1.2326 -1.2326 -0.7690 -0.7690 -0.2961 -0.2954 -0.2954 -0.2429 7.9349 7.9349 8.8431 8.8716 8.8747 8.8747 10.8503 10.8503 16.5128 16.5128 17.3700 17.3700 k = 0.1321 0.0763 0.0539 ( 1031 PWs) bands (ev): -3.7298 -3.7298 -1.2959 -1.2526 -1.2215 -1.2215 -0.7618 -0.7618 -0.2967 -0.2967 -0.2954 -0.2389 7.8109 7.8109 8.8205 8.8507 8.8520 8.8520 10.9292 10.9292 16.4404 16.4404 17.3838 17.3838 k = 0.1415 0.0817 0.0578 ( 1025 PWs) bands (ev): -3.7127 -3.7127 -1.2941 -1.2484 -1.2092 -1.2092 -0.7539 -0.7539 -0.2977 -0.2977 -0.2942 -0.2346 7.6842 7.6842 8.7970 8.8282 8.8282 8.8287 11.0078 11.0078 16.3663 16.3663 17.4000 17.4000 k = 0.1509 0.0871 0.0616 ( 1025 PWs) bands (ev): -3.6949 -3.6949 -1.2922 -1.2442 -1.1957 -1.1957 -0.7455 -0.7455 -0.2985 -0.2985 -0.2927 -0.2302 7.5549 7.5549 8.7724 8.8034 8.8034 8.8055 11.0858 11.0858 16.2914 16.2914 17.4177 17.4177 k = 0.1604 0.0926 0.0655 ( 1025 PWs) bands (ev): -3.6766 -3.6766 -1.2902 -1.2402 -1.1812 -1.1812 -0.7367 -0.7367 -0.2991 -0.2991 -0.2909 -0.2257 7.4230 7.4230 8.7469 8.7776 8.7776 8.7814 11.1632 11.1632 16.2169 16.2169 17.4362 17.4362 k = 0.1698 0.0980 0.0693 ( 1025 PWs) bands (ev): -3.6577 -3.6577 -1.2880 -1.2361 -1.1654 -1.1654 -0.7273 -0.7273 -0.2994 -0.2994 -0.2887 -0.2210 7.2889 7.2889 8.7207 8.7509 8.7509 8.7563 11.2398 11.2398 16.1434 16.1434 17.4549 17.4549 k = 0.1792 0.1035 0.0732 ( 1037 PWs) bands (ev): -3.6386 -3.6386 -1.2859 -1.2323 -1.1485 -1.1485 -0.7174 -0.7174 -0.2993 -0.2993 -0.2864 -0.2164 7.1525 7.1525 8.6937 8.7234 8.7234 8.7304 11.3153 11.3153 16.0715 16.0715 17.4732 17.4732 k = 0.1887 0.1089 0.0770 ( 1037 PWs) bands (ev): -3.6192 -3.6192 -1.2835 -1.2284 -1.1304 -1.1304 -0.7071 -0.7071 -0.2985 -0.2985 -0.2835 -0.2115 7.0143 7.0143 8.6663 8.6954 8.6954 8.7039 11.3897 11.3897 16.0019 16.0019 17.4906 17.4906 k = 0.1981 0.1144 0.0809 ( 1037 PWs) bands (ev): -3.5996 -3.5996 -1.2811 -1.2247 -1.1111 -1.1111 -0.6963 -0.6963 -0.2970 -0.2970 -0.2802 -0.2065 6.8743 6.8743 8.6384 8.6668 8.6668 8.6768 11.4628 11.4628 15.9348 15.9348 17.5068 17.5068 k = 0.2075 0.1198 0.0847 ( 1037 PWs) bands (ev): -3.5800 -3.5800 -1.2786 -1.2211 -1.0906 -1.0906 -0.6852 -0.6852 -0.2946 -0.2946 -0.2765 -0.2014 6.7327 6.7327 8.6102 8.6378 8.6378 8.6492 11.5344 11.5344 15.8708 15.8708 17.5213 17.5213 k = 0.2170 0.1253 0.0886 ( 1040 PWs) bands (ev): -3.5604 -3.5604 -1.2761 -1.2178 -1.0691 -1.0691 -0.6737 -0.6737 -0.2912 -0.2912 -0.2725 -0.1961 6.5896 6.5896 8.5817 8.6085 8.6085 8.6213 11.6043 11.6043 15.8100 15.8100 17.5340 17.5340 k = 0.2264 0.1307 0.0924 ( 1040 PWs) bands (ev): -3.5410 -3.5410 -1.2736 -1.2146 -1.0466 -1.0466 -0.6620 -0.6620 -0.2864 -0.2864 -0.2681 -0.1908 6.4453 6.4453 8.5530 8.5790 8.5790 8.5930 11.6725 11.6725 15.7527 15.7527 17.5446 17.5446 k = 0.2358 0.1362 0.0963 ( 1035 PWs) bands (ev): -3.5218 -3.5218 -1.2710 -1.2115 -1.0232 -1.0232 -0.6500 -0.6500 -0.2800 -0.2800 -0.2633 -0.1854 6.3000 6.3000 8.5244 8.5494 8.5494 8.5646 11.7386 11.7386 15.6992 15.6992 17.5530 17.5530 k = 0.2453 0.1416 0.1001 ( 1041 PWs) bands (ev): -3.5030 -3.5030 -1.2684 -1.2087 -0.9991 -0.9991 -0.6381 -0.6381 -0.2718 -0.2718 -0.2583 -0.1800 6.1536 6.1536 8.4957 8.5197 8.5197 8.5360 11.8026 11.8026 15.6495 15.6495 17.5590 17.5590 k = 0.2547 0.1471 0.1040 ( 1041 PWs) bands (ev): -3.4846 -3.4846 -1.2658 -1.2062 -0.9745 -0.9745 -0.6262 -0.6262 -0.2613 -0.2613 -0.2529 -0.1745 6.0068 6.0068 8.4672 8.4901 8.4901 8.5075 11.8643 11.8643 15.6039 15.6039 17.5627 17.5627 k = 0.2642 0.1525 0.1078 ( 1041 PWs) bands (ev): -3.4667 -3.4667 -1.2633 -1.2039 -0.9497 -0.9497 -0.6146 -0.6146 -0.2480 -0.2480 -0.2472 -0.1690 5.8596 5.8596 8.4389 8.4607 8.4607 8.4790 11.9235 11.9235 15.5623 15.5623 17.5640 17.5640 k = 0.2736 0.1580 0.1117 ( 1047 PWs) bands (ev): -3.4495 -3.4495 -1.2608 -1.2018 -0.9248 -0.9248 -0.6034 -0.6034 -0.2412 -0.2317 -0.2317 -0.1636 5.7121 5.7121 8.4108 8.4315 8.4315 8.4507 11.9801 11.9801 15.5248 15.5248 17.5631 17.5631 k = 0.2830 0.1634 0.1155 ( 1053 PWs) bands (ev): -3.4329 -3.4329 -1.2583 -1.2001 -0.9002 -0.9002 -0.5928 -0.5928 -0.2350 -0.2119 -0.2119 -0.1582 5.5646 5.5646 8.3832 8.4026 8.4026 8.4226 12.0339 12.0339 15.4914 15.4914 17.5601 17.5601 k = 0.2925 0.1688 0.1194 ( 1053 PWs) bands (ev): -3.4169 -3.4169 -1.2558 -1.1985 -0.8760 -0.8760 -0.5828 -0.5828 -0.2284 -0.1881 -0.1881 -0.1527 5.4173 5.4173 8.3561 8.3743 8.3743 8.3950 12.0848 12.0848 15.4621 15.4621 17.5551 17.5551 k = 0.3019 0.1743 0.1232 ( 1056 PWs) bands (ev): -3.4017 -3.4017 -1.2534 -1.1972 -0.8526 -0.8526 -0.5737 -0.5737 -0.2217 -0.1602 -0.1602 -0.1474 5.2705 5.2705 8.3297 8.3466 8.3466 8.3678 12.1328 12.1328 15.4369 15.4369 17.5483 17.5483 k = 0.3113 0.1797 0.1271 ( 1050 PWs) bands (ev): -3.3873 -3.3873 -1.2509 -1.1960 -0.8302 -0.8302 -0.5654 -0.5654 -0.2148 -0.1421 -0.1278 -0.1278 5.1245 5.1245 8.3040 8.3196 8.3196 8.3413 12.1777 12.1777 15.4155 15.4155 17.5399 17.5399 k = 0.3208 0.1852 0.1309 ( 1050 PWs) bands (ev): -3.3736 -3.3736 -1.2485 -1.1952 -0.8090 -0.8090 -0.5580 -0.5580 -0.2077 -0.1370 -0.0910 -0.0910 4.9794 4.9794 8.2790 8.2932 8.2932 8.3153 12.2196 12.2196 15.3979 15.3979 17.5302 17.5302 k = 0.3302 0.1906 0.1348 ( 1044 PWs) bands (ev): -3.3608 -3.3608 -1.2461 -1.1945 -0.7891 -0.7891 -0.5513 -0.5513 -0.2005 -0.1319 -0.0497 -0.0497 4.8355 4.8355 8.2548 8.2677 8.2677 8.2901 12.2584 12.2584 15.3840 15.3840 17.5194 17.5194 k = 0.3396 0.1961 0.1387 ( 1047 PWs) bands (ev): -3.3488 -3.3488 -1.2439 -1.1942 -0.7707 -0.7707 -0.5455 -0.5455 -0.1933 -0.1271 -0.0042 -0.0042 4.6933 4.6933 8.2316 8.2430 8.2430 8.2656 12.2941 12.2941 15.3733 15.3733 17.5078 17.5078 k = 0.3491 0.2015 0.1425 ( 1047 PWs) bands (ev): -3.3377 -3.3377 -1.2417 -1.1940 -0.7537 -0.7537 -0.5403 -0.5403 -0.1860 -0.1225 0.0453 0.0453 4.5529 4.5529 8.2093 8.2193 8.2193 8.2420 12.3267 12.3267 15.3656 15.3656 17.4954 17.4954 k = 0.3585 0.2070 0.1464 ( 1047 PWs) bands (ev): -3.3273 -3.3273 -1.2394 -1.1940 -0.7383 -0.7383 -0.5357 -0.5357 -0.1788 -0.1182 0.0984 0.0984 4.4148 4.4148 8.1881 8.1966 8.1966 8.2193 12.3564 12.3564 15.3608 15.3608 17.4827 17.4827 k = 0.3679 0.2124 0.1502 ( 1044 PWs) bands (ev): -3.3178 -3.3178 -1.2373 -1.1942 -0.7243 -0.7243 -0.5315 -0.5315 -0.1716 -0.1141 0.1548 0.1548 4.2794 4.2794 8.1680 8.1750 8.1750 8.1977 12.3833 12.3833 15.3584 15.3584 17.4698 17.4698 k = 0.3774 0.2179 0.1541 ( 1044 PWs) bands (ev): -3.3091 -3.3091 -1.2352 -1.1946 -0.7118 -0.7118 -0.5276 -0.5276 -0.1646 -0.1103 0.2138 0.2138 4.1470 4.1470 8.1491 8.1547 8.1547 8.1771 12.4073 12.4073 15.3582 15.3582 17.4568 17.4568 k = 0.3868 0.2233 0.1579 ( 1038 PWs) bands (ev): -3.3011 -3.3011 -1.2331 -1.1952 -0.7006 -0.7006 -0.5240 -0.5240 -0.1576 -0.1067 0.2750 0.2750 4.0183 4.0183 8.1315 8.1356 8.1356 8.1578 12.4288 12.4288 15.3598 15.3598 17.4441 17.4441 k = 0.3962 0.2288 0.1618 ( 1038 PWs) bands (ev): -3.2939 -3.2939 -1.2310 -1.1959 -0.6909 -0.6909 -0.5206 -0.5206 -0.1508 -0.1037 0.3376 0.3376 3.8937 3.8937 8.1151 8.1177 8.1177 8.1396 12.4478 12.4478 15.3628 15.3628 17.4318 17.4318 k = 0.4057 0.2342 0.1656 ( 1038 PWs) bands (ev): -3.2874 -3.2874 -1.2290 -1.1967 -0.6823 -0.6823 -0.5175 -0.5175 -0.1443 -0.1009 0.4009 0.4009 3.7740 3.7740 8.1002 8.1012 8.1012 8.1226 12.4645 12.4645 15.3670 15.3670 17.4200 17.4200 k = 0.4151 0.2397 0.1695 ( 1038 PWs) bands (ev): -3.2817 -3.2817 -1.2270 -1.1977 -0.6750 -0.6750 -0.5145 -0.5145 -0.1381 -0.0986 0.4641 0.4641 3.6600 3.6600 8.0862 8.0862 8.0866 8.1070 12.4790 12.4790 15.3719 15.3719 17.4088 17.4088 k = 0.4245 0.2451 0.1733 ( 1038 PWs) bands (ev): -3.2766 -3.2766 -1.2251 -1.1988 -0.6688 -0.6688 -0.5117 -0.5117 -0.1322 -0.0968 0.5263 0.5263 3.5525 3.5525 8.0726 8.0726 8.0744 8.0928 12.4915 12.4915 15.3772 15.3772 17.3986 17.3986 k = 0.4340 0.2505 0.1772 ( 1044 PWs) bands (ev): -3.2722 -3.2722 -1.2232 -1.2001 -0.6635 -0.6635 -0.5093 -0.5093 -0.1267 -0.0955 0.5862 0.5862 3.4526 3.4526 8.0604 8.0604 8.0637 8.0799 12.5021 12.5021 15.3827 15.3827 17.3892 17.3892 k = 0.4434 0.2560 0.1810 ( 1044 PWs) bands (ev): -3.2684 -3.2684 -1.2213 -1.2014 -0.6592 -0.6592 -0.5069 -0.5069 -0.1214 -0.0945 0.6427 0.6427 3.3615 3.3615 8.0498 8.0498 8.0546 8.0686 12.5111 12.5111 15.3881 15.3881 17.3809 17.3809 k = 0.4528 0.2614 0.1849 ( 1044 PWs) bands (ev): -3.2653 -3.2653 -1.2194 -1.2027 -0.6556 -0.6556 -0.5049 -0.5049 -0.1166 -0.0940 0.6944 0.6944 3.2807 3.2807 8.0408 8.0408 8.0470 8.0587 12.5184 12.5184 15.3931 15.3931 17.3737 17.3737 k = 0.4623 0.2669 0.1887 ( 1044 PWs) bands (ev): -3.2627 -3.2627 -1.2176 -1.2042 -0.6529 -0.6529 -0.5032 -0.5032 -0.1122 -0.0940 0.7397 0.7397 3.2115 3.2115 8.0334 8.0334 8.0409 8.0504 12.5242 12.5242 15.3975 15.3975 17.3677 17.3677 k = 0.4717 0.2723 0.1926 ( 1056 PWs) bands (ev): -3.2609 -3.2609 -1.2158 -1.2057 -0.6508 -0.6508 -0.5019 -0.5019 -0.1083 -0.0947 0.7769 0.7769 3.1555 3.1555 8.0276 8.0276 8.0365 8.0436 12.5287 12.5287 15.4008 15.4008 17.3630 17.3630 k = 0.4811 0.2778 0.1964 ( 1056 PWs) bands (ev): -3.2595 -3.2595 -1.2140 -1.2073 -0.6493 -0.6493 -0.5008 -0.5008 -0.1048 -0.0957 0.8049 0.8049 3.1143 3.1143 8.0234 8.0234 8.0336 8.0384 12.5318 12.5318 15.4035 15.4035 17.3596 17.3596 k = 0.4906 0.2832 0.2003 ( 1056 PWs) bands (ev): -3.2586 -3.2586 -1.2123 -1.2089 -0.6485 -0.6485 -0.5002 -0.5002 -0.1018 -0.0972 0.8223 0.8223 3.0889 3.0889 8.0210 8.0210 8.0324 8.0348 12.5336 12.5336 15.4051 15.4051 17.3576 17.3576 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2106 -1.2106 -0.6482 -0.6482 -0.5000 -0.5000 -0.0992 -0.0992 0.8282 0.8282 3.0804 3.0804 8.0201 8.0201 8.0328 8.0328 12.5342 12.5342 15.4057 15.4057 17.3569 17.3569 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2106 -1.2106 -0.6482 -0.6482 -0.5000 -0.5000 -0.0992 -0.0992 0.8282 0.8282 3.0804 3.0804 8.0201 8.0201 8.0328 8.0328 12.5342 12.5342 15.4057 15.4057 17.3569 17.3569 k = 0.5033 0.2792 0.2095 ( 1056 PWs) bands (ev): -3.2595 -3.2568 -1.2104 -1.2104 -0.6520 -0.6446 -0.5050 -0.4948 -0.0995 -0.0995 0.8215 0.8364 3.0813 3.0817 8.0136 8.0187 8.0301 8.0307 12.5371 12.5408 15.4003 15.4060 17.3545 17.3570 k = 0.5066 0.2697 0.2149 ( 1056 PWs) bands (ev): -3.2601 -3.2547 -1.2097 -1.2097 -0.6562 -0.6412 -0.5098 -0.4896 -0.1002 -0.1001 0.8163 0.8460 3.0844 3.0853 7.9972 8.0088 8.0232 8.0260 12.5492 12.5566 15.3901 15.4014 17.3491 17.3544 k = 0.5099 0.2602 0.2202 ( 1058 PWs) bands (ev): -3.2602 -3.2522 -1.2087 -1.2086 -0.6607 -0.6379 -0.5143 -0.4843 -0.1015 -0.1011 0.8128 0.8570 3.0897 3.0910 7.9704 7.9880 8.0147 8.0192 12.5705 12.5814 15.3749 15.3918 17.3393 17.3479 k = 0.5132 0.2507 0.2256 ( 1058 PWs) bands (ev): -3.2598 -3.2492 -1.2073 -1.2069 -0.6656 -0.6347 -0.5184 -0.4790 -0.1033 -0.1024 0.8109 0.8692 3.0972 3.0990 7.9341 7.9570 8.0043 8.0101 12.6006 12.6149 15.3549 15.3772 17.3230 17.3354 k = 0.5164 0.2412 0.2310 ( 1054 PWs) bands (ev): -3.2590 -3.2457 -1.2054 -1.2048 -0.6709 -0.6315 -0.5221 -0.4737 -0.1056 -0.1040 0.8107 0.8827 3.1068 3.1092 7.8888 7.9168 7.9916 7.9985 12.6390 12.6564 15.3302 15.3577 17.2993 17.3158 k = 0.5197 0.2317 0.2364 ( 1052 PWs) bands (ev): -3.2577 -3.2418 -1.2033 -1.2022 -0.6767 -0.6283 -0.5254 -0.4685 -0.1085 -0.1057 0.8122 0.8972 3.1186 3.1216 7.8351 7.8679 7.9765 7.9846 12.6851 12.7054 15.3010 15.3334 17.2684 17.2888 k = 0.5230 0.2222 0.2417 ( 1052 PWs) bands (ev): -3.2560 -3.2375 -1.2008 -1.1991 -0.6830 -0.6250 -0.5282 -0.4634 -0.1120 -0.1077 0.8153 0.9127 3.1325 3.1362 7.7735 7.8110 7.9590 7.9681 12.7384 12.7613 15.2673 15.3044 17.2315 17.2559 k = 0.5263 0.2127 0.2471 ( 1052 PWs) bands (ev): -3.2538 -3.2328 -1.1981 -1.1955 -0.6897 -0.6216 -0.5305 -0.4585 -0.1160 -0.1097 0.8201 0.9291 3.1485 3.1530 7.7049 7.7467 7.9391 7.9493 12.7979 12.8232 15.2296 15.2708 17.1908 17.2189 k = 0.5296 0.2032 0.2525 ( 1050 PWs) bands (ev): -3.2513 -3.2278 -1.1951 -1.1913 -0.6969 -0.6180 -0.5323 -0.4537 -0.1205 -0.1118 0.8265 0.9463 3.1666 3.1719 7.6298 7.6758 7.9171 7.9283 12.8631 12.8903 15.1881 15.2331 17.1481 17.1796 k = 0.5329 0.1937 0.2578 ( 1052 PWs) bands (ev): -3.2484 -3.2224 -1.1919 -1.1867 -0.7045 -0.6143 -0.5336 -0.4490 -0.1254 -0.1139 0.8345 0.9642 3.1868 3.1930 7.5489 7.5988 7.8928 7.9051 12.9330 12.9618 15.1433 15.1914 17.1048 17.1396 k = 0.5362 0.1842 0.2632 ( 1050 PWs) bands (ev): -3.2451 -3.2168 -1.1885 -1.1815 -0.7124 -0.6103 -0.5344 -0.4444 -0.1306 -0.1159 0.8439 0.9828 3.2090 3.2162 7.4629 7.5164 7.8666 7.8798 13.0068 13.0369 15.0956 15.1464 17.0622 17.1001 k = 0.5395 0.1747 0.2686 ( 1049 PWs) bands (ev): -3.2416 -3.2109 -1.1849 -1.1758 -0.7206 -0.6060 -0.5348 -0.4400 -0.1363 -0.1179 0.8548 1.0021 3.2332 3.2415 7.3723 7.4293 7.8385 7.8527 13.0835 13.1146 15.0458 15.0986 17.0212 17.0620 k = 0.5428 0.1652 0.2740 ( 1049 PWs) bands (ev): -3.2378 -3.2048 -1.1812 -1.1697 -0.7291 -0.6015 -0.5348 -0.4358 -0.1422 -0.1198 0.8671 1.0218 3.2592 3.2688 7.2777 7.3380 7.8086 7.8237 13.1622 13.1939 14.9945 15.0486 16.9826 17.0259 k = 0.5461 0.1557 0.2793 ( 1047 PWs) bands (ev): -3.2337 -3.1986 -1.1774 -1.1629 -0.7378 -0.5966 -0.5344 -0.4316 -0.1484 -0.1215 0.8807 1.0420 3.2872 3.2980 7.1798 7.2432 7.7771 7.7931 13.2419 13.2737 14.9427 14.9974 16.9469 16.9924 k = 0.5493 0.1462 0.2847 ( 1047 PWs) bands (ev): -3.2295 -3.1922 -1.1736 -1.1557 -0.7466 -0.5914 -0.5336 -0.4276 -0.1547 -0.1230 0.8955 1.0626 3.3170 3.3291 7.0791 7.1454 7.7441 7.7609 13.3213 13.3528 14.8913 14.9459 16.9143 16.9619 k = 0.5526 0.1367 0.2901 ( 1053 PWs) bands (ev): -3.2252 -3.1859 -1.1698 -1.1481 -0.7557 -0.5860 -0.5325 -0.4237 -0.1611 -0.1244 0.9113 1.0835 3.3485 3.3620 6.9760 7.0450 7.7098 7.7274 13.3991 13.4297 14.8416 14.8953 16.8851 16.9345 k = 0.5559 0.1272 0.2954 ( 1051 PWs) bands (ev): -3.2207 -3.1794 -1.1659 -1.1399 -0.7647 -0.5801 -0.5310 -0.4199 -0.1675 -0.1255 0.9283 1.1047 3.3816 3.3966 6.8712 6.9429 7.6744 7.6927 13.4739 13.5029 14.7951 14.8469 16.8596 16.9105 k = 0.5592 0.1177 0.3008 ( 1051 PWs) bands (ev): -3.2161 -3.1730 -1.1621 -1.1312 -0.7738 -0.5740 -0.5293 -0.4162 -0.1740 -0.1264 0.9462 1.1262 3.4163 3.4328 6.7651 6.8394 7.6379 7.6569 13.5437 13.5702 14.7535 14.8024 16.8379 16.8900 k = 0.5625 0.1083 0.3062 ( 1057 PWs) bands (ev): -3.2114 -3.1666 -1.1585 -1.1222 -0.7830 -0.5675 -0.5275 -0.4126 -0.1804 -0.1271 0.9650 1.1478 3.4525 3.4705 6.6583 6.7350 7.6005 7.6201 13.6065 13.6296 14.7187 14.7636 16.8200 16.8733 k = 0.5658 0.0988 0.3116 ( 1051 PWs) bands (ev): -3.2067 -3.1603 -1.1549 -1.1126 -0.7920 -0.5606 -0.5253 -0.4090 -0.1866 -0.1273 0.9846 1.1696 3.4899 3.5095 6.5513 6.6304 7.5626 7.5828 13.6600 13.6785 14.6931 14.7327 16.8061 16.8604 k = 0.5691 0.0893 0.3169 ( 1055 PWs) bands (ev): -3.2021 -3.1542 -1.1515 -1.1027 -0.8011 -0.5535 -0.5230 -0.4055 -0.1926 -0.1274 1.0049 1.1914 3.5285 3.5495 6.4445 6.5258 7.5240 7.5446 13.7017 13.7146 14.6784 14.7116 16.7963 16.8514 k = 0.5724 0.0798 0.3223 ( 1055 PWs) bands (ev): -3.1975 -3.1482 -1.1482 -1.0924 -0.8100 -0.5461 -0.5206 -0.4022 -0.1985 -0.1272 1.0258 1.2133 3.5680 3.5905 6.3385 6.4221 7.4851 7.5062 13.7299 13.7364 14.6760 14.7020 16.7907 16.8465 k = 0.5757 0.0703 0.3277 ( 1053 PWs) bands (ev): -3.1929 -3.1425 -1.1451 -1.0817 -0.8188 -0.5384 -0.5180 -0.3988 -0.2041 -0.1267 1.0471 1.2352 3.6083 3.6322 6.2339 6.3197 7.4459 7.4674 13.7435 13.7435 14.6859 14.7045 16.7895 16.8458 k = 0.5789 0.0608 0.3330 ( 1052 PWs) bands (ev): -3.1885 -3.1369 -1.1423 -1.0707 -0.8275 -0.5305 -0.5154 -0.3956 -0.2094 -0.1259 1.0688 1.2569 3.6491 3.6743 6.1313 6.2192 7.4067 7.4285 13.7368 13.7427 14.7068 14.7184 16.7927 16.8495 k = 0.5822 0.0513 0.3384 ( 1052 PWs) bands (ev): -3.1842 -3.1316 -1.1397 -1.0595 -0.8361 -0.5224 -0.5127 -0.3925 -0.2144 -0.1248 1.0907 1.2784 3.6901 3.7164 6.0312 6.1213 7.3675 7.3896 13.7183 13.7292 14.7359 14.7417 16.8004 16.8575 k = 0.5855 0.0418 0.3438 ( 1052 PWs) bands (ev): -3.1801 -3.1267 -1.1373 -1.0481 -0.8445 -0.5142 -0.5100 -0.3895 -0.2191 -0.1235 1.1127 1.2995 3.7309 3.7583 5.9344 6.0267 7.3286 7.3509 13.6906 13.7052 14.7706 14.7717 16.8126 16.8699 k = 0.5888 0.0323 0.3492 ( 1050 PWs) bands (ev): -3.1761 -3.1220 -1.1352 -1.0366 -0.8527 -0.5072 -0.5060 -0.3865 -0.2234 -0.1219 1.1345 1.3201 3.7712 3.7994 5.8417 5.9362 7.2901 7.3126 13.6560 13.6731 14.8056 14.8081 16.8293 16.8867 k = 0.5921 0.0228 0.3545 ( 1050 PWs) bands (ev): -3.1723 -3.1176 -1.1334 -1.0250 -0.8607 -0.5045 -0.4979 -0.3835 -0.2274 -0.1200 1.1559 1.3401 3.8105 3.8393 5.7539 5.8506 7.2521 7.2748 13.6166 13.6351 14.8410 14.8461 16.8503 16.9075 k = 0.5954 0.0133 0.3599 ( 1050 PWs) bands (ev): -3.1687 -3.1136 -1.1318 -1.0134 -0.8685 -0.5019 -0.4900 -0.3805 -0.2311 -0.1180 1.1768 1.3592 3.8482 3.8773 5.6719 5.7708 7.2148 7.2375 13.5739 13.5930 14.8757 14.8826 16.8753 16.9321 k = 0.5987 0.0038 0.3653 ( 1046 PWs) bands (ev): -3.1654 -3.1100 -1.1304 -1.0019 -0.8759 -0.4992 -0.4824 -0.3773 -0.2344 -0.1158 1.1969 1.3773 3.8839 3.9131 5.5967 5.6979 7.1784 7.2010 13.5292 13.5482 14.9084 14.9165 16.9039 16.9602 k = 0.6020-0.0057 0.3706 ( 1046 PWs) bands (ev): -3.1623 -3.1067 -1.1293 -0.9906 -0.8830 -0.4967 -0.4754 -0.3740 -0.2375 -0.1134 1.2158 1.3940 3.9169 3.9458 5.5293 5.6330 7.1429 7.1655 13.4834 13.5019 14.9378 14.9468 16.9355 16.9910 k = 0.6053-0.0152 0.3760 ( 1048 PWs) bands (ev): -3.1594 -3.1038 -1.1285 -0.9798 -0.8897 -0.4942 -0.4691 -0.3703 -0.2403 -0.1109 1.2331 1.4090 3.9465 3.9748 5.4709 5.5769 7.1084 7.1309 13.4372 13.4547 14.9632 14.9728 16.9693 17.0237 k = 0.6086-0.0247 0.3814 ( 1044 PWs) bands (ev): -3.1568 -3.1012 -1.1278 -0.9695 -0.8957 -0.4918 -0.4635 -0.3661 -0.2429 -0.1084 1.2486 1.4222 3.9723 3.9998 5.4224 5.5308 7.0753 7.0976 13.3912 13.4073 14.9844 14.9944 17.0044 17.0575 k = 0.6118-0.0342 0.3868 ( 1043 PWs) bands (ev): -3.1544 -3.0991 -1.1273 -0.9604 -0.9007 -0.4895 -0.4589 -0.3614 -0.2453 -0.1058 1.2619 1.4329 3.9938 4.0203 5.3847 5.4954 7.0435 7.0656 13.3456 13.3602 15.0012 15.0115 17.0397 17.0915 k = 0.6151-0.0437 0.3921 ( 1045 PWs) bands (ev): -3.1524 -3.0973 -1.1271 -0.9530 -0.9040 -0.4873 -0.4553 -0.3562 -0.2477 -0.1032 1.2723 1.4410 4.0110 4.0363 5.3585 5.4712 7.0131 7.0350 13.3007 13.3136 15.0136 15.0241 17.0743 17.1244 k = 0.6184-0.0532 0.3975 ( 1049 PWs) bands (ev): -3.1506 -3.0959 -1.1270 -0.9485 -0.9047 -0.4853 -0.4528 -0.3504 -0.2500 -0.1007 1.2796 1.4458 4.0241 4.0481 5.3439 5.4585 6.9843 7.0059 13.2569 13.2679 15.0217 15.0324 17.1070 17.1554 k = 0.6217-0.0627 0.4029 ( 1047 PWs) bands (ev): -3.1490 -3.0949 -1.1271 -0.9474 -0.9020 -0.4833 -0.4513 -0.3441 -0.2522 -0.0982 1.2834 1.4472 4.0338 4.0563 5.3409 5.4572 6.9573 6.9785 13.2141 13.2233 15.0259 15.0368 17.1369 17.1836 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.6193-0.0689 0.4175 ( 1045 PWs) bands (ev): -3.1477 -3.0941 -1.1270 -0.9492 -0.8971 -0.4826 -0.4494 -0.3374 -0.2544 -0.0961 1.2837 1.4451 4.0415 4.0624 5.3497 5.4675 6.9268 6.9498 13.1764 13.1847 15.0277 15.0387 17.1618 17.2069 k = 0.6136-0.0656 0.4268 ( 1053 PWs) bands (ev): -3.1476 -3.0939 -1.1262 -0.9494 -0.8982 -0.4857 -0.4461 -0.3377 -0.2540 -0.0968 1.2854 1.4468 4.0429 4.0637 5.3520 5.4700 6.9118 6.9404 13.1880 13.1990 15.0312 15.0422 17.1578 17.2033 k = 0.6080-0.0623 0.4361 ( 1053 PWs) bands (ev): -3.1475 -3.0934 -1.1247 -0.9495 -0.8999 -0.4896 -0.4416 -0.3380 -0.2532 -0.0978 1.2884 1.4496 4.0452 4.0658 5.3558 5.4742 6.8880 6.9238 13.2077 13.2218 15.0373 15.0481 17.1514 17.1976 k = 0.6023-0.0590 0.4454 ( 1053 PWs) bands (ev): -3.1473 -3.0928 -1.1228 -0.9497 -0.9022 -0.4938 -0.4365 -0.3383 -0.2522 -0.0992 1.2926 1.4535 4.0484 4.0687 5.3611 5.4800 6.8564 6.9000 13.2352 13.2524 15.0457 15.0564 17.1425 17.1897 k = 0.5966-0.0558 0.4546 ( 1051 PWs) bands (ev): -3.1470 -3.0921 -1.1202 -0.9500 -0.9052 -0.4980 -0.4314 -0.3386 -0.2508 -0.1010 1.2978 1.4585 4.0525 4.0724 5.3679 5.4875 6.8177 6.8692 13.2701 13.2900 15.0568 15.0672 17.1312 17.1799 k = 0.5909-0.0525 0.4639 ( 1050 PWs) bands (ev): -3.1467 -3.0912 -1.1172 -0.9505 -0.9086 -0.5018 -0.4266 -0.3387 -0.2493 -0.1031 1.3042 1.4645 4.0573 4.0767 5.3761 5.4966 6.7726 6.8319 13.3116 13.3337 15.0704 15.0805 17.1176 17.1681 k = 0.5852-0.0492 0.4732 ( 1050 PWs) bands (ev): -3.1463 -3.0901 -1.1136 -0.9511 -0.9126 -0.5053 -0.4223 -0.3386 -0.2475 -0.1056 1.3114 1.4714 4.0629 4.0816 5.3858 5.5072 6.7220 6.7886 13.3587 13.3824 15.0866 15.0964 17.1018 17.1547 k = 0.5795-0.0459 0.4825 ( 1054 PWs) bands (ev): -3.1460 -3.0891 -1.1096 -0.9519 -0.9169 -0.5084 -0.4186 -0.3382 -0.2455 -0.1083 1.3195 1.4791 4.0690 4.0871 5.3968 5.5194 6.6665 6.7401 13.4105 13.4350 15.1056 15.1149 17.0842 17.1401 k = 0.5739-0.0426 0.4918 ( 1047 PWs) bands (ev): -3.1455 -3.0879 -1.1050 -0.9529 -0.9213 -0.5108 -0.4158 -0.3373 -0.2433 -0.1113 1.3286 1.4876 4.0758 4.0931 5.4093 5.5332 6.6072 6.6872 13.4657 13.4904 15.1273 15.1360 17.0651 17.1246 k = 0.5682-0.0394 0.5010 ( 1051 PWs) bands (ev): -3.1451 -3.0866 -1.1000 -0.9545 -0.9259 -0.5128 -0.4140 -0.3360 -0.2410 -0.1145 1.3381 1.4967 4.0828 4.0993 5.4229 5.5482 6.5450 6.6307 13.5230 13.5473 15.1516 15.1597 17.0448 17.1087 k = 0.5625-0.0361 0.5103 ( 1047 PWs) bands (ev): -3.1446 -3.0853 -1.0945 -0.9565 -0.9303 -0.5142 -0.4131 -0.3341 -0.2386 -0.1178 1.3483 1.5064 4.0901 4.1057 5.4376 5.5646 6.4809 6.5717 13.5814 13.6045 15.1785 15.1858 17.0239 17.0931 k = 0.5568-0.0328 0.5196 ( 1051 PWs) bands (ev): -3.1441 -3.0841 -1.0887 -0.9592 -0.9344 -0.5151 -0.4131 -0.3319 -0.2361 -0.1213 1.3588 1.5164 4.0976 4.1122 5.4533 5.5822 6.4158 6.5109 13.6392 13.6606 15.2077 15.2141 17.0032 17.0786 k = 0.5511-0.0295 0.5289 ( 1049 PWs) bands (ev): -3.1436 -3.0828 -1.0825 -0.9628 -0.9379 -0.5154 -0.4139 -0.3294 -0.2336 -0.1248 1.3695 1.5266 4.1050 4.1186 5.4699 5.6007 6.3510 6.4495 13.6953 13.7146 15.2387 15.2441 16.9835 17.0661 k = 0.5455-0.0262 0.5381 ( 1050 PWs) bands (ev): -3.1431 -3.0816 -1.0761 -0.9673 -0.9407 -0.5153 -0.4154 -0.3267 -0.2311 -0.1283 1.3802 1.5368 4.1122 4.1246 5.4870 5.6200 6.2875 6.3885 13.7484 13.7654 15.2709 15.2751 16.9660 17.0569 k = 0.5398-0.0230 0.5474 ( 1048 PWs) bands (ev): -3.1426 -3.0804 -1.0693 -0.9726 -0.9429 -0.5147 -0.4173 -0.3239 -0.2286 -0.1316 1.3906 1.5469 4.1190 4.1303 5.5043 5.6396 6.2266 6.3291 13.7974 13.8121 15.3034 15.3063 16.9521 17.0521 k = 0.5341-0.0197 0.5567 ( 1048 PWs) bands (ev): -3.1421 -3.0794 -1.0624 -0.9784 -0.9447 -0.5138 -0.4195 -0.3214 -0.2261 -0.1348 1.4007 1.5565 4.1253 4.1354 5.5214 5.6591 6.1698 6.2724 13.8411 13.8540 15.3351 15.3365 16.9433 17.0531 k = 0.5284-0.0164 0.5660 ( 1044 PWs) bands (ev): -3.1416 -3.0784 -1.0553 -0.9845 -0.9460 -0.5127 -0.4216 -0.3191 -0.2239 -0.1377 1.4100 1.5655 4.1310 4.1397 5.5376 5.6778 6.1187 6.2199 13.8788 13.8905 15.3643 15.3649 16.9410 17.0613 k = 0.5227-0.0131 0.5753 ( 1044 PWs) bands (ev): -3.1413 -3.0776 -1.0483 -0.9908 -0.9472 -0.5115 -0.4238 -0.3171 -0.2219 -0.1403 1.4184 1.5735 4.1357 4.1432 5.5522 5.6948 6.0747 6.1730 13.9098 13.9211 15.3890 15.3909 16.9466 17.0780 k = 0.5170-0.0098 0.5845 ( 1046 PWs) bands (ev): -3.1410 -3.0769 -1.0413 -0.9972 -0.9481 -0.5104 -0.4258 -0.3156 -0.2201 -0.1425 1.4255 1.5803 4.1396 4.1456 5.5643 5.7090 6.0397 6.1336 13.9338 13.9454 15.4090 15.4122 16.9609 17.1042 k = 0.5114-0.0066 0.5938 ( 1048 PWs) bands (ev): -3.1408 -3.0764 -1.0347 -1.0033 -0.9487 -0.5094 -0.4274 -0.3145 -0.2189 -0.1442 1.4309 1.5856 4.1424 4.1471 5.5731 5.7193 6.0149 6.1036 13.9508 13.9630 15.4236 15.4278 16.9833 17.1404 k = 0.5057-0.0033 0.6031 ( 1048 PWs) bands (ev): -3.1406 -3.0761 -1.0290 -1.0086 -0.9492 -0.5087 -0.4284 -0.3138 -0.2180 -0.1452 1.4345 1.5890 4.1442 4.1478 5.5781 5.7253 6.0006 6.0850 13.9608 13.9736 15.4323 15.4371 17.0093 17.1858 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -3.1406 -3.0760 -1.0264 -1.0111 -0.9493 -0.5085 -0.4287 -0.3136 -0.2177 -0.1455 1.4357 1.5902 4.1448 4.1479 5.5795 5.7270 5.9961 6.0788 13.9642 13.9771 15.4352 15.4401 17.0235 17.1810 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -3.1406 -3.0760 -1.0264 -1.0111 -0.9493 -0.5085 -0.4287 -0.3136 -0.2177 -0.1455 1.4357 1.5902 4.1448 4.1479 5.5795 5.7270 5.9961 6.0788 13.9642 13.9771 15.4352 15.4401 17.0235 17.1810 k = 0.5000 0.0067 0.6029 ( 1048 PWs) bands (ev): -3.1407 -3.0762 -1.0267 -1.0117 -0.9487 -0.5086 -0.4288 -0.3143 -0.2174 -0.1457 1.4342 1.5889 4.1437 4.1478 5.5751 5.7221 6.0041 6.0901 13.9650 13.9782 15.4321 15.4369 16.9861 17.1571 k = 0.5000 0.0134 0.5934 ( 1048 PWs) bands (ev): -3.1411 -3.0766 -1.0274 -1.0135 -0.9467 -0.5088 -0.4292 -0.3162 -0.2163 -0.1461 1.4298 1.5849 4.1409 4.1471 5.5637 5.7090 6.0278 6.1211 13.9676 13.9815 15.4231 15.4271 16.9175 17.0748 k = 0.5000 0.0201 0.5839 ( 1046 PWs) bands (ev): -3.1417 -3.0774 -1.0286 -1.0163 -0.9436 -0.5091 -0.4299 -0.3193 -0.2147 -0.1469 1.4224 1.5785 4.1364 4.1450 5.5491 5.6917 6.0654 6.1660 13.9720 13.9869 15.4078 15.4106 16.8462 16.9966 k = 0.5000 0.0269 0.5744 ( 1046 PWs) bands (ev): -3.1427 -3.0785 -1.0304 -1.0197 -0.9396 -0.5096 -0.4308 -0.3235 -0.2125 -0.1480 1.4123 1.5696 4.1300 4.1410 5.5352 5.6747 6.1138 6.2203 13.9783 13.9945 15.3859 15.3870 16.7786 16.9238 k = 0.5000 0.0336 0.5649 ( 1048 PWs) bands (ev): -3.1438 -3.0799 -1.0329 -1.0236 -0.9349 -0.5102 -0.4322 -0.3285 -0.2099 -0.1495 1.3997 1.5584 4.1211 4.1345 5.5251 5.6612 6.1700 6.2809 13.9864 14.0042 15.3561 15.3573 16.7170 16.8575 k = 0.5000 0.0403 0.5554 ( 1048 PWs) bands (ev): -3.1453 -3.0816 -1.0361 -1.0276 -0.9297 -0.5109 -0.4340 -0.3339 -0.2071 -0.1511 1.3846 1.5451 4.1092 4.1248 5.5212 5.6537 6.2319 6.3458 13.9965 14.0159 15.3178 15.3217 16.6627 16.7983 k = 0.5000 0.0470 0.5459 ( 1054 PWs) bands (ev): -3.1470 -3.0836 -1.0402 -1.0316 -0.9241 -0.5119 -0.4363 -0.3398 -0.2041 -0.1531 1.3675 1.5300 4.0938 4.1116 5.5249 5.6537 6.2978 6.4137 14.0085 14.0298 15.2718 15.2789 16.6162 16.7469 k = 0.5000 0.0537 0.5364 ( 1054 PWs) bands (ev): -3.1490 -3.0860 -1.0450 -1.0355 -0.9179 -0.5128 -0.4393 -0.3458 -0.2010 -0.1551 1.3485 1.5132 4.0745 4.0945 5.5371 5.6623 6.3666 6.4839 14.0226 14.0457 15.2185 15.2290 16.5779 16.7034 k = 0.5000 0.0604 0.5269 ( 1050 PWs) bands (ev): -3.1512 -3.0886 -1.0504 -1.0395 -0.9115 -0.5139 -0.4428 -0.3518 -0.1977 -0.1572 1.3279 1.4949 4.0514 4.0732 5.5583 5.6801 6.4375 6.5555 14.0386 14.0637 15.1583 15.1724 16.5477 16.6680 k = 0.5000 0.0671 0.5174 ( 1050 PWs) bands (ev): -3.1536 -3.0916 -1.0562 -1.0437 -0.9047 -0.5151 -0.4471 -0.3575 -0.1945 -0.1594 1.3060 1.4754 4.0243 4.0479 5.5886 5.7071 6.5098 6.6280 14.0568 14.0837 15.0919 15.1095 16.5253 16.6403 k = 0.5000 0.0738 0.5079 ( 1048 PWs) bands (ev): -3.1564 -3.0949 -1.0622 -1.0481 -0.8976 -0.5165 -0.4522 -0.3628 -0.1913 -0.1615 1.2830 1.4550 3.9936 4.0186 5.6276 5.7432 6.5830 6.7010 14.0768 14.1055 15.0202 15.0409 16.5101 16.6200 k = 0.5000 0.0806 0.4984 ( 1050 PWs) bands (ev): -3.1593 -3.0985 -1.0685 -1.0530 -0.8904 -0.5180 -0.4581 -0.3678 -0.1882 -0.1635 1.2591 1.4336 3.9597 3.9858 5.6751 5.7879 6.6566 6.7740 14.0987 14.1290 14.9442 14.9675 16.5014 16.6065 k = 0.5000 0.0873 0.4889 ( 1048 PWs) bands (ev): -3.1625 -3.1024 -1.0749 -1.0581 -0.8828 -0.5197 -0.4646 -0.3723 -0.1853 -0.1651 1.2347 1.4116 3.9230 3.9499 5.7304 5.8407 6.7303 6.8467 14.1220 14.1537 14.8652 14.8905 16.4986 16.5992 k = 0.5000 0.0940 0.4795 ( 1054 PWs) bands (ev): -3.1660 -3.1067 -1.0814 -1.0636 -0.8751 -0.5216 -0.4717 -0.3765 -0.1828 -0.1663 1.2099 1.3891 3.8841 3.9114 5.7927 5.9009 6.8036 6.9188 14.1462 14.1788 14.7848 14.8110 16.5011 16.5975 k = 0.5000 0.1007 0.4700 ( 1054 PWs) bands (ev): -3.1696 -3.1112 -1.0880 -1.0694 -0.8671 -0.5236 -0.4791 -0.3803 -0.1807 -0.1666 1.1849 1.3662 3.8435 3.8709 5.8616 5.9678 6.8764 6.9899 14.1702 14.2028 14.7053 14.7308 16.5081 16.6007 k = 0.5000 0.1074 0.4605 ( 1048 PWs) bands (ev): -3.1735 -3.1161 -1.0945 -1.0755 -0.8588 -0.5259 -0.4866 -0.3838 -0.1792 -0.1658 1.1599 1.3431 3.8016 3.8288 5.9363 6.0407 6.9484 7.0600 14.1918 14.2225 14.6305 14.6529 16.5192 16.6083 k = 0.5000 0.1141 0.4510 ( 1050 PWs) bands (ev): -3.1775 -3.1212 -1.1011 -1.0819 -0.8504 -0.5287 -0.4940 -0.3872 -0.1782 -0.1642 1.1350 1.3197 3.7590 3.7857 6.0160 6.1188 7.0192 7.1286 14.2059 14.2315 14.5674 14.5825 16.5339 16.6197 k = 0.5000 0.1208 0.4415 ( 1050 PWs) bands (ev): -3.1818 -3.1266 -1.1076 -1.0886 -0.8417 -0.5321 -0.5010 -0.3905 -0.1774 -0.1619 1.1104 1.2963 3.7160 3.7420 6.1003 6.2014 7.0886 7.1956 14.2013 14.2211 14.5231 14.5332 16.5517 16.6346 k = 0.5000 0.1276 0.4320 ( 1050 PWs) bands (ev): -3.1861 -3.1323 -1.1141 -1.0954 -0.8329 -0.5361 -0.5073 -0.3938 -0.1765 -0.1593 1.0861 1.2729 3.6730 3.6981 6.1884 6.2880 7.1564 7.2607 14.1639 14.1875 14.4988 14.5228 16.5725 16.6525 k = 0.5000 0.1343 0.4225 ( 1050 PWs) bands (ev): -3.1907 -3.1382 -1.1206 -1.1025 -0.8240 -0.5410 -0.5127 -0.3972 -0.1752 -0.1564 1.0624 1.2496 3.6303 3.6543 6.2799 6.3780 7.2225 7.3239 14.0984 14.1296 14.5027 14.5395 16.5958 16.6731 k = 0.5000 0.1410 0.4130 ( 1050 PWs) bands (ev): -3.1953 -3.1443 -1.1269 -1.1096 -0.8149 -0.5466 -0.5172 -0.4006 -0.1735 -0.1534 1.0392 1.2263 3.5882 3.6109 6.3741 6.4706 7.2867 7.3849 14.0181 14.0539 14.5272 14.5716 16.6216 16.6963 k = 0.5000 0.1477 0.4035 ( 1050 PWs) bands (ev): -3.2000 -3.1506 -1.1331 -1.1168 -0.8058 -0.5527 -0.5208 -0.4040 -0.1713 -0.1503 1.0167 1.2031 3.5470 3.5683 6.4706 6.5655 7.3488 7.4436 13.9304 13.9685 14.5636 14.6127 16.6495 16.7218 k = 0.5000 0.1544 0.3940 ( 1050 PWs) bands (ev): -3.2048 -3.1570 -1.1392 -1.1240 -0.7965 -0.5591 -0.5238 -0.4075 -0.1685 -0.1471 0.9950 1.1802 3.5067 3.5266 6.5689 6.6620 7.4085 7.4998 13.8391 13.8781 14.6071 14.6592 16.6797 16.7494 k = 0.5000 0.1611 0.3845 ( 1050 PWs) bands (ev): -3.2096 -3.1635 -1.1451 -1.1312 -0.7871 -0.5656 -0.5264 -0.4112 -0.1653 -0.1440 0.9742 1.1574 3.4677 3.4861 6.6684 6.7595 7.4659 7.5534 13.7459 13.7852 14.6552 14.7094 16.7119 16.7791 k = 0.5000 0.1678 0.3750 ( 1050 PWs) bands (ev): -3.2144 -3.1702 -1.1510 -1.1384 -0.7778 -0.5720 -0.5286 -0.4149 -0.1616 -0.1409 0.9542 1.1349 3.4301 3.4470 6.7686 6.8577 7.5208 7.6043 13.6521 13.6912 14.7063 14.7620 16.7462 16.8107 k = 0.5000 0.1745 0.3655 ( 1048 PWs) bands (ev): -3.2191 -3.1768 -1.1566 -1.1454 -0.7683 -0.5782 -0.5304 -0.4186 -0.1575 -0.1377 0.9353 1.1127 3.3940 3.4094 6.8691 6.9559 7.5730 7.6525 13.5583 13.5969 14.7596 14.8163 16.7825 16.8442 k = 0.5000 0.1813 0.3560 ( 1048 PWs) bands (ev): -3.2237 -3.1835 -1.1620 -1.1522 -0.7590 -0.5841 -0.5320 -0.4225 -0.1531 -0.1346 0.9174 1.0908 3.3595 3.3734 6.9693 7.0536 7.6226 7.6979 13.4652 13.5031 14.8142 14.8714 16.8208 16.8796 k = 0.5000 0.1880 0.3465 ( 1042 PWs) bands (ev): -3.2282 -3.1901 -1.1672 -1.1587 -0.7497 -0.5897 -0.5331 -0.4264 -0.1484 -0.1314 0.9006 1.0692 3.3267 3.3392 7.0688 7.1503 7.6695 7.7405 13.3733 13.4104 14.8695 14.9267 16.8611 16.9168 k = 0.5000 0.1947 0.3370 ( 1042 PWs) bands (ev): -3.2326 -3.1966 -1.1722 -1.1650 -0.7405 -0.5950 -0.5340 -0.4305 -0.1436 -0.1284 0.8851 1.0480 3.2957 3.3068 7.1668 7.2454 7.7135 7.7801 13.2831 13.3191 14.9248 14.9814 16.9033 16.9557 k = 0.5000 0.2014 0.3275 ( 1046 PWs) bands (ev): -3.2368 -3.2031 -1.1771 -1.1711 -0.7316 -0.6001 -0.5346 -0.4347 -0.1387 -0.1253 0.8708 1.0272 3.2666 3.2764 7.2629 7.3382 7.7546 7.8167 13.1952 13.2300 14.9795 15.0351 16.9472 16.9963 k = 0.5000 0.2081 0.3181 ( 1044 PWs) bands (ev): -3.2407 -3.2093 -1.1816 -1.1767 -0.7228 -0.6048 -0.5348 -0.4390 -0.1337 -0.1223 0.8579 1.0070 3.2395 3.2481 7.3565 7.4281 7.7929 7.8504 13.1100 13.1434 15.0330 15.0870 16.9928 17.0382 k = 0.5000 0.2148 0.3086 ( 1056 PWs) bands (ev): -3.2444 -3.2155 -1.1860 -1.1822 -0.7144 -0.6093 -0.5346 -0.4435 -0.1289 -0.1194 0.8463 0.9871 3.2143 3.2217 7.4467 7.5144 7.8282 7.8811 13.0281 13.0599 15.0846 15.1364 17.0395 17.0811 k = 0.5000 0.2215 0.2991 ( 1052 PWs) bands (ev): -3.2478 -3.2213 -1.1900 -1.1870 -0.7061 -0.6135 -0.5338 -0.4481 -0.1242 -0.1166 0.8363 0.9680 3.1912 3.1976 7.5333 7.5967 7.8607 7.9089 12.9502 12.9803 15.1339 15.1829 17.0869 17.1246 k = 0.5000 0.2283 0.2896 ( 1052 PWs) bands (ev): -3.2508 -3.2268 -1.1937 -1.1914 -0.6983 -0.6174 -0.5326 -0.4528 -0.1197 -0.1138 0.8279 0.9495 3.1702 3.1757 7.6152 7.6739 7.8903 7.9337 12.8769 12.9050 15.1803 15.2260 17.1343 17.1679 k = 0.5000 0.2350 0.2801 ( 1054 PWs) bands (ev): -3.2535 -3.2320 -1.1971 -1.1954 -0.6909 -0.6210 -0.5308 -0.4577 -0.1156 -0.1112 0.8210 0.9318 3.1514 3.1559 7.6917 7.7454 7.9169 7.9556 12.8088 12.8347 15.2232 15.2651 17.1804 17.2100 k = 0.5000 0.2417 0.2706 ( 1054 PWs) bands (ev): -3.2557 -3.2369 -1.2001 -1.1990 -0.6840 -0.6246 -0.5285 -0.4627 -0.1118 -0.1087 0.8159 0.9149 3.1347 3.1385 7.7622 7.8105 7.9406 7.9746 12.7468 12.7702 15.2622 15.2999 17.2240 17.2494 k = 0.5000 0.2484 0.2611 ( 1056 PWs) bands (ev): -3.2575 -3.2413 -1.2028 -1.2021 -0.6775 -0.6279 -0.5258 -0.4679 -0.1085 -0.1065 0.8125 0.8990 3.1202 3.1233 7.8257 7.8682 7.9615 7.9907 12.6914 12.7121 15.2971 15.3301 17.2631 17.2844 k = 0.5000 0.2551 0.2516 ( 1056 PWs) bands (ev): -3.2589 -3.2453 -1.2051 -1.2047 -0.6715 -0.6312 -0.5225 -0.4732 -0.1056 -0.1044 0.8108 0.8841 3.1079 3.1104 7.8816 7.9179 7.9796 8.0040 12.6434 12.6611 15.3275 15.3555 17.2961 17.3131 k = 0.5000 0.2618 0.2421 ( 1056 PWs) bands (ev): -3.2598 -3.2489 -1.2070 -1.2068 -0.6660 -0.6345 -0.5187 -0.4785 -0.1033 -0.1027 0.8109 0.8703 3.0979 3.0997 7.9291 7.9589 7.9950 8.0145 12.6034 12.6180 15.3531 15.3758 17.3213 17.3340 k = 0.5000 0.2685 0.2326 ( 1058 PWs) bands (ev): -3.2602 -3.2520 -1.2086 -1.2085 -0.6610 -0.6377 -0.5145 -0.4839 -0.1015 -0.1012 0.8126 0.8577 3.0901 3.0914 7.9674 7.9901 8.0079 8.0222 12.5721 12.5832 15.3738 15.3911 17.3384 17.3473 k = 0.5000 0.2752 0.2231 ( 1056 PWs) bands (ev): -3.2601 -3.2546 -1.2097 -1.2097 -0.6564 -0.6411 -0.5100 -0.4894 -0.1002 -0.1002 0.8162 0.8464 3.0846 3.0855 7.9958 8.0099 8.0198 8.0275 12.5499 12.5574 15.3895 15.4011 17.3488 17.3542 k = 0.5000 0.2820 0.2136 ( 1056 PWs) bands (ev): -3.2595 -3.2567 -1.2104 -1.2103 -0.6521 -0.6445 -0.5051 -0.4947 -0.0995 -0.0995 0.8214 0.8366 3.0813 3.0818 8.0134 8.0187 8.0296 8.0310 12.5372 12.5410 15.4002 15.4060 17.3544 17.3570 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2106 -1.2106 -0.6482 -0.6482 -0.5000 -0.5000 -0.0992 -0.0992 0.8282 0.8282 3.0804 3.0804 8.0201 8.0201 8.0328 8.0328 12.5342 12.5342 15.4057 15.4057 17.3569 17.3569 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -3.2584 -3.2584 -1.2106 -1.2106 -0.6482 -0.6482 -0.5000 -0.5000 -0.0992 -0.0992 0.8282 0.8282 3.0804 3.0804 8.0201 8.0201 8.0328 8.0328 12.5342 12.5342 15.4057 15.4057 17.3569 17.3569 k = 0.4967 0.2868 0.2149 ( 1056 PWs) bands (ev): -3.2595 -3.2568 -1.2104 -1.2104 -0.6520 -0.6446 -0.5050 -0.4948 -0.0995 -0.0995 0.8215 0.8364 3.0813 3.0817 8.0136 8.0187 8.0301 8.0307 12.5371 12.5408 15.4003 15.4060 17.3545 17.3570 k = 0.4934 0.2849 0.2256 ( 1056 PWs) bands (ev): -3.2601 -3.2547 -1.2097 -1.2097 -0.6562 -0.6412 -0.5098 -0.4896 -0.1002 -0.1001 0.8163 0.8460 3.0844 3.0853 7.9972 8.0088 8.0232 8.0260 12.5492 12.5566 15.3901 15.4014 17.3491 17.3544 k = 0.4901 0.2830 0.2364 ( 1058 PWs) bands (ev): -3.2602 -3.2522 -1.2087 -1.2086 -0.6607 -0.6379 -0.5143 -0.4843 -0.1015 -0.1011 0.8128 0.8570 3.0897 3.0910 7.9704 7.9880 8.0147 8.0192 12.5705 12.5814 15.3749 15.3918 17.3393 17.3479 k = 0.4868 0.2811 0.2471 ( 1058 PWs) bands (ev): -3.2598 -3.2492 -1.2073 -1.2069 -0.6656 -0.6347 -0.5184 -0.4790 -0.1033 -0.1024 0.8109 0.8692 3.0972 3.0990 7.9341 7.9570 8.0043 8.0101 12.6006 12.6149 15.3549 15.3772 17.3230 17.3354 k = 0.4836 0.2792 0.2578 ( 1054 PWs) bands (ev): -3.2590 -3.2457 -1.2054 -1.2048 -0.6709 -0.6315 -0.5221 -0.4737 -0.1056 -0.1040 0.8107 0.8827 3.1068 3.1092 7.8888 7.9168 7.9916 7.9985 12.6390 12.6564 15.3302 15.3577 17.2993 17.3158 k = 0.4803 0.2773 0.2686 ( 1052 PWs) bands (ev): -3.2577 -3.2418 -1.2033 -1.2022 -0.6767 -0.6283 -0.5254 -0.4685 -0.1085 -0.1057 0.8122 0.8972 3.1186 3.1216 7.8351 7.8679 7.9765 7.9846 12.6851 12.7054 15.3010 15.3334 17.2684 17.2888 k = 0.4770 0.2754 0.2793 ( 1052 PWs) bands (ev): -3.2560 -3.2375 -1.2008 -1.1991 -0.6830 -0.6250 -0.5282 -0.4634 -0.1120 -0.1077 0.8153 0.9127 3.1325 3.1362 7.7735 7.8110 7.9590 7.9681 12.7384 12.7613 15.2673 15.3044 17.2315 17.2559 k = 0.4737 0.2735 0.2901 ( 1052 PWs) bands (ev): -3.2538 -3.2328 -1.1981 -1.1955 -0.6897 -0.6216 -0.5305 -0.4585 -0.1160 -0.1097 0.8201 0.9291 3.1485 3.1530 7.7049 7.7467 7.9391 7.9493 12.7979 12.8232 15.2296 15.2708 17.1908 17.2189 k = 0.4704 0.2716 0.3008 ( 1050 PWs) bands (ev): -3.2513 -3.2278 -1.1951 -1.1913 -0.6969 -0.6180 -0.5323 -0.4537 -0.1205 -0.1118 0.8265 0.9463 3.1666 3.1719 7.6298 7.6758 7.9171 7.9283 12.8631 12.8903 15.1881 15.2331 17.1481 17.1796 k = 0.4671 0.2697 0.3116 ( 1052 PWs) bands (ev): -3.2484 -3.2224 -1.1919 -1.1867 -0.7045 -0.6143 -0.5336 -0.4490 -0.1254 -0.1139 0.8345 0.9642 3.1868 3.1930 7.5489 7.5988 7.8928 7.9051 12.9330 12.9618 15.1433 15.1914 17.1048 17.1396 k = 0.4638 0.2678 0.3223 ( 1050 PWs) bands (ev): -3.2451 -3.2168 -1.1885 -1.1815 -0.7124 -0.6103 -0.5344 -0.4444 -0.1306 -0.1159 0.8439 0.9828 3.2090 3.2162 7.4629 7.5164 7.8666 7.8798 13.0068 13.0369 15.0956 15.1464 17.0622 17.1001 k = 0.4605 0.2659 0.3330 ( 1049 PWs) bands (ev): -3.2416 -3.2109 -1.1849 -1.1758 -0.7206 -0.6060 -0.5348 -0.4400 -0.1363 -0.1179 0.8548 1.0021 3.2332 3.2415 7.3723 7.4293 7.8385 7.8527 13.0835 13.1146 15.0458 15.0986 17.0212 17.0620 k = 0.4572 0.2640 0.3438 ( 1049 PWs) bands (ev): -3.2378 -3.2048 -1.1812 -1.1697 -0.7291 -0.6015 -0.5348 -0.4358 -0.1422 -0.1198 0.8671 1.0218 3.2592 3.2688 7.2777 7.3380 7.8086 7.8237 13.1622 13.1939 14.9945 15.0486 16.9826 17.0259 k = 0.4539 0.2621 0.3545 ( 1047 PWs) bands (ev): -3.2337 -3.1986 -1.1774 -1.1629 -0.7378 -0.5966 -0.5344 -0.4316 -0.1484 -0.1215 0.8807 1.0420 3.2872 3.2980 7.1798 7.2432 7.7771 7.7931 13.2419 13.2737 14.9427 14.9974 16.9469 16.9924 k = 0.4507 0.2602 0.3653 ( 1047 PWs) bands (ev): -3.2295 -3.1922 -1.1736 -1.1557 -0.7466 -0.5914 -0.5336 -0.4276 -0.1547 -0.1230 0.8955 1.0626 3.3170 3.3291 7.0791 7.1454 7.7441 7.7609 13.3213 13.3528 14.8913 14.9459 16.9143 16.9619 k = 0.4474 0.2583 0.3760 ( 1053 PWs) bands (ev): -3.2252 -3.1859 -1.1698 -1.1481 -0.7557 -0.5860 -0.5325 -0.4237 -0.1611 -0.1244 0.9113 1.0835 3.3485 3.3620 6.9760 7.0450 7.7098 7.7274 13.3991 13.4297 14.8416 14.8953 16.8851 16.9345 k = 0.4441 0.2564 0.3868 ( 1051 PWs) bands (ev): -3.2207 -3.1794 -1.1659 -1.1399 -0.7647 -0.5801 -0.5310 -0.4199 -0.1675 -0.1255 0.9283 1.1047 3.3816 3.3966 6.8712 6.9429 7.6744 7.6927 13.4739 13.5029 14.7951 14.8469 16.8596 16.9105 k = 0.4408 0.2545 0.3975 ( 1051 PWs) bands (ev): -3.2161 -3.1730 -1.1621 -1.1312 -0.7738 -0.5740 -0.5293 -0.4162 -0.1740 -0.1264 0.9462 1.1262 3.4163 3.4328 6.7651 6.8394 7.6379 7.6569 13.5437 13.5702 14.7535 14.8024 16.8379 16.8900 k = 0.4375 0.2526 0.4082 ( 1057 PWs) bands (ev): -3.2114 -3.1666 -1.1585 -1.1222 -0.7830 -0.5675 -0.5275 -0.4126 -0.1804 -0.1271 0.9650 1.1478 3.4525 3.4705 6.6583 6.7350 7.6005 7.6201 13.6065 13.6296 14.7187 14.7636 16.8200 16.8733 k = 0.4342 0.2507 0.4190 ( 1051 PWs) bands (ev): -3.2067 -3.1603 -1.1549 -1.1126 -0.7920 -0.5606 -0.5253 -0.4090 -0.1866 -0.1273 0.9846 1.1696 3.4899 3.5095 6.5513 6.6304 7.5626 7.5828 13.6600 13.6785 14.6931 14.7327 16.8061 16.8604 k = 0.4309 0.2488 0.4297 ( 1055 PWs) bands (ev): -3.2021 -3.1542 -1.1515 -1.1027 -0.8011 -0.5535 -0.5230 -0.4055 -0.1926 -0.1274 1.0049 1.1914 3.5285 3.5495 6.4445 6.5258 7.5240 7.5446 13.7017 13.7146 14.6784 14.7116 16.7963 16.8514 k = 0.4276 0.2469 0.4405 ( 1055 PWs) bands (ev): -3.1975 -3.1482 -1.1482 -1.0924 -0.8100 -0.5461 -0.5206 -0.4022 -0.1985 -0.1272 1.0258 1.2133 3.5680 3.5905 6.3385 6.4221 7.4851 7.5062 13.7299 13.7364 14.6760 14.7020 16.7907 16.8465 k = 0.4243 0.2450 0.4512 ( 1053 PWs) bands (ev): -3.1929 -3.1425 -1.1451 -1.0817 -0.8188 -0.5384 -0.5180 -0.3988 -0.2041 -0.1267 1.0471 1.2352 3.6083 3.6322 6.2339 6.3197 7.4459 7.4674 13.7435 13.7435 14.6859 14.7045 16.7895 16.8458 k = 0.4211 0.2431 0.4620 ( 1052 PWs) bands (ev): -3.1885 -3.1369 -1.1423 -1.0707 -0.8275 -0.5305 -0.5154 -0.3956 -0.2094 -0.1259 1.0688 1.2569 3.6491 3.6743 6.1313 6.2192 7.4067 7.4285 13.7368 13.7427 14.7068 14.7184 16.7927 16.8495 k = 0.4178 0.2412 0.4727 ( 1052 PWs) bands (ev): -3.1842 -3.1316 -1.1397 -1.0595 -0.8361 -0.5224 -0.5127 -0.3925 -0.2144 -0.1248 1.0907 1.2784 3.6901 3.7164 6.0312 6.1213 7.3675 7.3896 13.7183 13.7292 14.7359 14.7417 16.8004 16.8575 k = 0.4145 0.2393 0.4835 ( 1052 PWs) bands (ev): -3.1801 -3.1267 -1.1373 -1.0481 -0.8445 -0.5142 -0.5100 -0.3895 -0.2191 -0.1235 1.1127 1.2995 3.7309 3.7583 5.9344 6.0267 7.3286 7.3509 13.6906 13.7052 14.7706 14.7717 16.8126 16.8699 k = 0.4112 0.2374 0.4942 ( 1050 PWs) bands (ev): -3.1761 -3.1220 -1.1352 -1.0366 -0.8527 -0.5072 -0.5060 -0.3865 -0.2234 -0.1219 1.1345 1.3201 3.7712 3.7994 5.8417 5.9362 7.2901 7.3126 13.6560 13.6731 14.8056 14.8081 16.8293 16.8867 k = 0.4079 0.2355 0.5049 ( 1050 PWs) bands (ev): -3.1723 -3.1176 -1.1334 -1.0250 -0.8607 -0.5045 -0.4979 -0.3835 -0.2274 -0.1200 1.1559 1.3401 3.8105 3.8393 5.7539 5.8506 7.2521 7.2748 13.6166 13.6351 14.8410 14.8461 16.8503 16.9075 k = 0.4046 0.2336 0.5157 ( 1050 PWs) bands (ev): -3.1687 -3.1136 -1.1318 -1.0134 -0.8685 -0.5019 -0.4900 -0.3805 -0.2311 -0.1180 1.1768 1.3592 3.8482 3.8773 5.6719 5.7708 7.2148 7.2375 13.5739 13.5930 14.8757 14.8826 16.8753 16.9321 k = 0.4013 0.2317 0.5264 ( 1046 PWs) bands (ev): -3.1654 -3.1100 -1.1304 -1.0019 -0.8759 -0.4992 -0.4824 -0.3773 -0.2344 -0.1158 1.1969 1.3773 3.8839 3.9131 5.5967 5.6979 7.1784 7.2010 13.5292 13.5482 14.9084 14.9165 16.9039 16.9602 k = 0.3980 0.2298 0.5372 ( 1046 PWs) bands (ev): -3.1623 -3.1067 -1.1293 -0.9906 -0.8830 -0.4967 -0.4754 -0.3740 -0.2375 -0.1134 1.2158 1.3940 3.9169 3.9458 5.5293 5.6330 7.1429 7.1655 13.4834 13.5019 14.9378 14.9468 16.9355 16.9910 k = 0.3947 0.2279 0.5479 ( 1048 PWs) bands (ev): -3.1594 -3.1038 -1.1285 -0.9798 -0.8897 -0.4942 -0.4691 -0.3703 -0.2403 -0.1109 1.2331 1.4090 3.9465 3.9748 5.4709 5.5769 7.1084 7.1309 13.4372 13.4547 14.9632 14.9728 16.9693 17.0237 k = 0.3914 0.2260 0.5587 ( 1044 PWs) bands (ev): -3.1568 -3.1012 -1.1278 -0.9695 -0.8957 -0.4918 -0.4635 -0.3661 -0.2429 -0.1084 1.2486 1.4222 3.9723 3.9998 5.4224 5.5308 7.0753 7.0976 13.3912 13.4073 14.9844 14.9944 17.0044 17.0575 k = 0.3882 0.2241 0.5694 ( 1043 PWs) bands (ev): -3.1544 -3.0991 -1.1273 -0.9604 -0.9007 -0.4895 -0.4589 -0.3614 -0.2453 -0.1058 1.2619 1.4329 3.9938 4.0203 5.3847 5.4954 7.0434 7.0656 13.3456 13.3602 15.0012 15.0115 17.0397 17.0915 k = 0.3849 0.2222 0.5801 ( 1045 PWs) bands (ev): -3.1524 -3.0973 -1.1271 -0.9530 -0.9040 -0.4873 -0.4553 -0.3562 -0.2477 -0.1032 1.2723 1.4410 4.0110 4.0363 5.3585 5.4712 7.0131 7.0350 13.3007 13.3136 15.0136 15.0241 17.0743 17.1244 k = 0.3816 0.2203 0.5909 ( 1049 PWs) bands (ev): -3.1506 -3.0959 -1.1270 -0.9485 -0.9047 -0.4853 -0.4528 -0.3504 -0.2500 -0.1007 1.2796 1.4458 4.0241 4.0481 5.3439 5.4585 6.9843 7.0059 13.2569 13.2679 15.0217 15.0324 17.1070 17.1554 k = 0.3783 0.2184 0.6016 ( 1047 PWs) bands (ev): -3.1490 -3.0949 -1.1271 -0.9474 -0.9020 -0.4833 -0.4513 -0.3441 -0.2522 -0.0982 1.2834 1.4472 4.0338 4.0563 5.3409 5.4572 6.9573 6.9785 13.2141 13.2233 15.0259 15.0368 17.1369 17.1836 k = 0.3750 0.2165 0.6124 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.6250-0.0722 0.4082 ( 1043 PWs) bands (ev): -3.1477 -3.0942 -1.1272 -0.9491 -0.8967 -0.4815 -0.4507 -0.3373 -0.2545 -0.0959 1.2831 1.4446 4.0410 4.0620 5.3490 5.4667 6.9320 6.9529 13.1727 13.1798 15.0266 15.0376 17.1631 17.2080 k = 0.6193-0.0820 0.4082 ( 1047 PWs) bands (ev): -3.1458 -3.0935 -1.1276 -0.9555 -0.8846 -0.4784 -0.4506 -0.3259 -0.2584 -0.0921 1.2769 1.4344 4.0522 4.0705 5.3756 5.4953 6.8907 6.9108 13.1023 13.1058 15.0211 15.0324 17.2029 17.2449 k = 0.6136-0.0919 0.4082 ( 1047 PWs) bands (ev): -3.1441 -3.0931 -1.1281 -0.9635 -0.8706 -0.4751 -0.4506 -0.3153 -0.2614 -0.0884 1.2674 1.4209 4.0631 4.0788 5.4094 5.5305 6.8506 6.8701 13.0324 13.0324 15.0092 15.0207 17.2393 17.2784 k = 0.6080-0.1017 0.4082 ( 1037 PWs) bands (ev): -3.1424 -3.0929 -1.1285 -0.9723 -0.8552 -0.4717 -0.4506 -0.3065 -0.2625 -0.0847 1.2551 1.4044 4.0732 4.0865 5.4503 5.5721 6.8120 6.8307 12.9594 12.9627 14.9911 15.0029 17.2725 17.3087 k = 0.6023-0.1115 0.4082 ( 1037 PWs) bands (ev): -3.1408 -3.0931 -1.1290 -0.9816 -0.8392 -0.4682 -0.4508 -0.3011 -0.2605 -0.0812 1.2403 1.3854 4.0822 4.0933 5.4975 5.6192 6.7749 6.7929 12.8868 12.8935 14.9674 14.9795 17.3025 17.3359 k = 0.5966-0.1214 0.4082 ( 1037 PWs) bands (ev): -3.1394 -3.0934 -1.1294 -0.9911 -0.8226 -0.4647 -0.4511 -0.3001 -0.2545 -0.0780 1.2237 1.3643 4.0900 4.0992 5.5504 5.6714 6.7393 6.7565 12.8147 12.8245 14.9388 14.9511 17.3295 17.3602 k = 0.5909-0.1312 0.4082 ( 1037 PWs) bands (ev): -3.1380 -3.0939 -1.1299 -1.0007 -0.8054 -0.4612 -0.4514 -0.3023 -0.2453 -0.0749 1.2058 1.3415 4.0963 4.1039 5.6083 5.7276 6.7053 6.7219 12.7432 12.7560 14.9062 14.9186 17.3537 17.3819 k = 0.5852-0.1411 0.4082 ( 1037 PWs) bands (ev): -3.1367 -3.0947 -1.1303 -1.0103 -0.7877 -0.4577 -0.4519 -0.3064 -0.2346 -0.0721 1.1870 1.3176 4.1014 4.1076 5.6702 5.7872 6.6731 6.6889 12.6726 12.6881 14.8705 14.8828 17.3756 17.4013 k = 0.5795-0.1509 0.4082 ( 1037 PWs) bands (ev): -3.1355 -3.0956 -1.1306 -1.0198 -0.7697 -0.4542 -0.4525 -0.3116 -0.2231 -0.0695 1.1678 1.2929 4.1053 4.1103 5.7351 5.8490 6.6427 6.6578 12.6030 12.6209 14.8325 14.8446 17.3953 17.4187 k = 0.5739-0.1607 0.4082 ( 1037 PWs) bands (ev): -3.1343 -3.0967 -1.1309 -1.0291 -0.7513 -0.4533 -0.4507 -0.3176 -0.2113 -0.0672 1.1486 1.2677 4.1080 4.1122 5.8020 5.9121 6.6142 6.6285 12.5348 12.5548 14.7932 14.8049 17.4132 17.4344 k = 0.5682-0.1706 0.4082 ( 1037 PWs) bands (ev): -3.1331 -3.0979 -1.1311 -1.0381 -0.7327 -0.4543 -0.4473 -0.3241 -0.1995 -0.0653 1.1297 1.2425 4.1099 4.1134 5.8700 5.9754 6.5876 6.6013 12.4683 12.4899 14.7534 14.7646 17.4294 17.4485 k = 0.5625-0.1804 0.4082 ( 1037 PWs) bands (ev): -3.1319 -3.0993 -1.1311 -1.0468 -0.7139 -0.4555 -0.4440 -0.3311 -0.1877 -0.0638 1.1115 1.2174 4.1111 4.1139 5.9378 6.0380 6.5632 6.5761 12.4041 12.4268 14.7141 14.7246 17.4442 17.4613 k = 0.5568-0.1903 0.4082 ( 1047 PWs) bands (ev): -3.1308 -3.1008 -1.1311 -1.0553 -0.6951 -0.4571 -0.4408 -0.3385 -0.1761 -0.0629 1.0942 1.1928 4.1116 4.1140 6.0044 6.0987 6.5409 6.5530 12.3425 12.3659 14.6759 14.6857 17.4575 17.4728 k = 0.5511-0.2001 0.4082 ( 1047 PWs) bands (ev): -3.1296 -3.1023 -1.1308 -1.0633 -0.6761 -0.4590 -0.4376 -0.3462 -0.1647 -0.0623 1.0784 1.1691 4.1117 4.1137 6.0689 6.1564 6.5209 6.5322 12.2843 12.3077 14.6396 14.6485 17.4697 17.4832 k = 0.5455-0.2099 0.4082 ( 1047 PWs) bands (ev): -3.1284 -3.1039 -1.1302 -1.0708 -0.6572 -0.4616 -0.4345 -0.3541 -0.1538 -0.0623 1.0641 1.1464 4.1115 4.1132 6.1300 6.2102 6.5035 6.5139 12.2299 12.2528 14.6058 14.6138 17.4808 17.4926 k = 0.5398-0.2198 0.4082 ( 1047 PWs) bands (ev): -3.1272 -3.1056 -1.1294 -1.0780 -0.6384 -0.4648 -0.4314 -0.3621 -0.1431 -0.0628 1.0517 1.1251 4.1112 4.1126 6.1867 6.2586 6.4890 6.4983 12.1802 12.2020 14.5750 14.5820 17.4906 17.5007 k = 0.5341-0.2296 0.4082 ( 1045 PWs) bands (ev): -3.1259 -3.1072 -1.1284 -1.0846 -0.6199 -0.4689 -0.4284 -0.3700 -0.1330 -0.0638 1.0414 1.1053 4.1107 4.1118 6.2378 6.3006 6.4777 6.4855 12.1357 12.1557 14.5476 14.5536 17.4992 17.5078 k = 0.5284-0.2395 0.4082 ( 1046 PWs) bands (ev): -3.1246 -3.1089 -1.1270 -1.0908 -0.6018 -0.4741 -0.4253 -0.3777 -0.1234 -0.0656 1.0332 1.0873 4.1102 4.1111 6.2821 6.3344 6.4704 6.4761 12.0971 12.1148 14.5239 14.5289 17.5067 17.5137 k = 0.5227-0.2493 0.4082 ( 1038 PWs) bands (ev): -3.1232 -3.1106 -1.1253 -1.0965 -0.5840 -0.4805 -0.4222 -0.3849 -0.1142 -0.0679 1.0274 1.0712 4.1097 4.1105 6.3183 6.3588 6.4680 6.4705 12.0650 12.0799 14.5043 14.5083 17.5129 17.5185 k = 0.5170-0.2592 0.4082 ( 1034 PWs) bands (ev): -3.1217 -3.1123 -1.1232 -1.1017 -0.5671 -0.4885 -0.4190 -0.3916 -0.1058 -0.0711 1.0241 1.0573 4.1093 4.1099 6.3454 6.3734 6.4691 6.4701 12.0400 12.0516 14.4890 14.4920 17.5180 17.5221 k = 0.5114-0.2690 0.4082 ( 1034 PWs) bands (ev): -3.1203 -3.1139 -1.1207 -1.1065 -0.5510 -0.4981 -0.4155 -0.3977 -0.0982 -0.0750 1.0233 1.0456 4.1091 4.1094 6.3634 6.3799 6.4714 6.4743 12.0224 12.0303 14.4780 14.4800 17.5218 17.5245 k = 0.5057-0.2788 0.4082 ( 1034 PWs) bands (ev): -3.1187 -3.1156 -1.1178 -1.1107 -0.5358 -0.5092 -0.4118 -0.4030 -0.0912 -0.0796 1.0250 1.0362 4.1089 4.1091 6.3739 6.3813 6.4751 6.4775 12.0125 12.0165 14.4716 14.4726 17.5243 17.5257 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -3.1172 -3.1172 -1.1145 -1.1145 -0.5218 -0.5218 -0.4077 -0.4077 -0.0850 -0.0850 1.0294 1.0294 4.1089 4.1089 6.3793 6.3793 6.4778 6.4778 12.0106 12.0106 14.4698 14.4698 17.5256 17.5256 Writing output data file CdC.save init_run : 4.09s CPU 13.41s WALL ( 1 calls) electrons : 121.90s CPU 125.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.29s CPU 1.44s WALL ( 1 calls) Called by electrons: c_bands : 121.89s CPU 125.30s WALL ( 1 calls) v_of_rho : 0.11s CPU 1.00s WALL ( 1 calls) v_h : 0.01s CPU 0.19s WALL ( 1 calls) v_xc : 0.10s CPU 0.61s WALL ( 1 calls) newd : 0.30s CPU 0.53s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.05s WALL ( 405 calls) cegterg : 110.73s CPU 111.48s WALL ( 745 calls) Called by sum_band: Called by *egterg: h_psi : 57.34s CPU 61.87s WALL ( 10579 calls) s_psi : 2.77s CPU 3.75s WALL ( 10579 calls) g_psi : 0.03s CPU 0.13s WALL ( 9429 calls) cdiaghg : 35.09s CPU 33.28s WALL ( 9834 calls) cegterg:over : 9.52s CPU 7.52s WALL ( 9429 calls) cegterg:upda : 0.19s CPU 0.92s WALL ( 9429 calls) cegterg:last : 0.19s CPU 0.70s WALL ( 1960 calls) Called by h_psi: h_psi:vloc : 48.90s CPU 53.81s WALL ( 10579 calls) h_psi:vnl : 8.41s CPU 7.59s WALL ( 10579 calls) add_vuspsi : 0.92s CPU 2.47s WALL ( 10579 calls) General routines calbec : 7.47s CPU 5.03s WALL ( 10579 calls) fft : 0.29s CPU 1.16s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 45.04s CPU 48.89s WALL ( 584764 calls) interpolate : 0.06s CPU 0.06s WALL ( 4 calls) davcio : 0.02s CPU 0.86s WALL ( 810 calls) Parallel routines fft_scatter : 31.42s CPU 34.26s WALL ( 584787 calls) PWSCF : 2m29.22s CPU 3m23.93s WALL This run was terminated on: 8:30:12 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=