Program PWSCF v.5.1.1 starts on 26Aug2015 at 10:58:41 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: ./TcN.save/ file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 12 3 530 197 32 Max 24 13 4 535 213 37 Sum 1147 595 187 25605 9841 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.0932 a.u. unit-cell volume = 159.9672 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.093246 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 Tc read from file: /home/autes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tc 15.00 98.00000 Tc( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 458 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 2) = ( 0.0072464 -0.0041837 0.0059166), wk = 0.0021834 k( 3) = ( 0.0144928 -0.0083674 0.0118333), wk = 0.0021834 k( 4) = ( 0.0217391 -0.0125511 0.0177499), wk = 0.0021834 k( 5) = ( 0.0289855 -0.0167348 0.0236666), wk = 0.0021834 k( 6) = ( 0.0362319 -0.0209185 0.0295832), wk = 0.0021834 k( 7) = ( 0.0434783 -0.0251022 0.0354999), wk = 0.0021834 k( 8) = ( 0.0507246 -0.0292859 0.0414165), wk = 0.0021834 k( 9) = ( 0.0579710 -0.0334696 0.0473331), wk = 0.0021834 k( 10) = ( 0.0652174 -0.0376533 0.0532498), wk = 0.0021834 k( 11) = ( 0.0724638 -0.0418370 0.0591664), wk = 0.0021834 k( 12) = ( 0.0797101 -0.0460207 0.0650831), wk = 0.0021834 k( 13) = ( 0.0869565 -0.0502044 0.0709997), wk = 0.0021834 k( 14) = ( 0.0942029 -0.0543881 0.0769163), wk = 0.0021834 k( 15) = ( 0.1014493 -0.0585718 0.0828330), wk = 0.0021834 k( 16) = ( 0.1086957 -0.0627555 0.0887496), wk = 0.0021834 k( 17) = ( 0.1159420 -0.0669392 0.0946663), wk = 0.0021834 k( 18) = ( 0.1231884 -0.0711229 0.1005829), wk = 0.0021834 k( 19) = ( 0.1304348 -0.0753066 0.1064996), wk = 0.0021834 k( 20) = ( 0.1376812 -0.0794903 0.1124162), wk = 0.0021834 k( 21) = ( 0.1449275 -0.0836740 0.1183328), wk = 0.0021834 k( 22) = ( 0.1521739 -0.0878576 0.1242495), wk = 0.0021834 k( 23) = ( 0.1594203 -0.0920413 0.1301661), wk = 0.0021834 k( 24) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0021834 k( 25) = ( 0.1739130 -0.1004087 0.1419994), wk = 0.0021834 k( 26) = ( 0.1811594 -0.1045924 0.1479160), wk = 0.0021834 k( 27) = ( 0.1884058 -0.1087761 0.1538327), wk = 0.0021834 k( 28) = ( 0.1956522 -0.1129598 0.1597493), wk = 0.0021834 k( 29) = ( 0.2028986 -0.1171435 0.1656660), wk = 0.0021834 k( 30) = ( 0.2101449 -0.1213272 0.1715826), wk = 0.0021834 k( 31) = ( 0.2173913 -0.1255109 0.1774993), wk = 0.0021834 k( 32) = ( 0.2246377 -0.1296946 0.1834159), wk = 0.0021834 k( 33) = ( 0.2318841 -0.1338783 0.1893325), wk = 0.0021834 k( 34) = ( 0.2391304 -0.1380620 0.1952492), wk = 0.0021834 k( 35) = ( 0.2463768 -0.1422457 0.2011658), wk = 0.0021834 k( 36) = ( 0.2536232 -0.1464294 0.2070825), wk = 0.0021834 k( 37) = ( 0.2608696 -0.1506131 0.2129991), wk = 0.0021834 k( 38) = ( 0.2681159 -0.1547968 0.2189157), wk = 0.0021834 k( 39) = ( 0.2753623 -0.1589805 0.2248324), wk = 0.0021834 k( 40) = ( 0.2826087 -0.1631642 0.2307490), wk = 0.0021834 k( 41) = ( 0.2898551 -0.1673479 0.2366657), wk = 0.0021834 k( 42) = ( 0.2971014 -0.1715316 0.2425823), wk = 0.0021834 k( 43) = ( 0.3043478 -0.1757153 0.2484990), wk = 0.0021834 k( 44) = ( 0.3115942 -0.1798990 0.2544156), wk = 0.0021834 k( 45) = ( 0.3188406 -0.1840827 0.2603322), wk = 0.0021834 k( 46) = ( 0.3260870 -0.1882664 0.2662489), wk = 0.0021834 k( 47) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0021834 k( 48) = ( 0.3405797 -0.1966338 0.2780822), wk = 0.0021834 k( 49) = ( 0.3478261 -0.2008175 0.2839988), wk = 0.0021834 k( 50) = ( 0.3550725 -0.2050012 0.2899154), wk = 0.0021834 k( 51) = ( 0.3623188 -0.2091849 0.2958321), wk = 0.0021834 k( 52) = ( 0.3695652 -0.2133686 0.3017487), wk = 0.0021834 k( 53) = ( 0.3768116 -0.2175523 0.3076654), wk = 0.0021834 k( 54) = ( 0.3840580 -0.2217360 0.3135820), wk = 0.0021834 k( 55) = ( 0.3913044 -0.2259197 0.3194987), wk = 0.0021834 k( 56) = ( 0.3985507 -0.2301034 0.3254153), wk = 0.0021834 k( 57) = ( 0.4057971 -0.2342871 0.3313319), wk = 0.0021834 k( 58) = ( 0.4130435 -0.2384708 0.3372486), wk = 0.0021834 k( 59) = ( 0.4202899 -0.2426545 0.3431652), wk = 0.0021834 k( 60) = ( 0.4275362 -0.2468382 0.3490819), wk = 0.0021834 k( 61) = ( 0.4347826 -0.2510219 0.3549985), wk = 0.0021834 k( 62) = ( 0.4420290 -0.2552056 0.3609152), wk = 0.0021834 k( 63) = ( 0.4492754 -0.2593893 0.3668318), wk = 0.0021834 k( 64) = ( 0.4565217 -0.2635729 0.3727484), wk = 0.0021834 k( 65) = ( 0.4637681 -0.2677566 0.3786651), wk = 0.0021834 k( 66) = ( 0.4710145 -0.2719403 0.3845817), wk = 0.0021834 k( 67) = ( 0.4782609 -0.2761240 0.3904984), wk = 0.0021834 k( 68) = ( 0.4855073 -0.2803077 0.3964150), wk = 0.0021834 k( 69) = ( 0.4927536 -0.2844914 0.4023316), wk = 0.0021834 k( 70) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021834 k( 71) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021834 k( 72) = ( 0.5000000 -0.2804273 0.4140804), wk = 0.0021834 k( 73) = ( 0.5000000 -0.2721794 0.4199125), wk = 0.0021834 k( 74) = ( 0.5000000 -0.2639316 0.4257446), wk = 0.0021834 k( 75) = ( 0.5000000 -0.2556837 0.4315768), wk = 0.0021834 k( 76) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0021834 k( 77) = ( 0.5000000 -0.2391880 0.4432410), wk = 0.0021834 k( 78) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0021834 k( 79) = ( 0.5000000 -0.2226922 0.4549052), wk = 0.0021834 k( 80) = ( 0.5000000 -0.2144444 0.4607374), wk = 0.0021834 k( 81) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0021834 k( 82) = ( 0.5000000 -0.1979487 0.4724016), wk = 0.0021834 k( 83) = ( 0.5000000 -0.1897008 0.4782337), wk = 0.0021834 k( 84) = ( 0.5000000 -0.1814529 0.4840658), wk = 0.0021834 k( 85) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0021834 k( 86) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0021834 k( 87) = ( 0.5000000 -0.1567094 0.5015622), wk = 0.0021834 k( 88) = ( 0.5000000 -0.1484615 0.5073943), wk = 0.0021834 k( 89) = ( 0.5000000 -0.1402136 0.5132264), wk = 0.0021834 k( 90) = ( 0.5000000 -0.1319658 0.5190585), wk = 0.0021834 k( 91) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0021834 k( 92) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0021834 k( 93) = ( 0.5000000 -0.1072222 0.5365549), wk = 0.0021834 k( 94) = ( 0.5000000 -0.0989743 0.5423870), wk = 0.0021834 k( 95) = ( 0.5000000 -0.0907265 0.5482191), wk = 0.0021834 k( 96) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0021834 k( 97) = ( 0.5000000 -0.0742307 0.5598834), wk = 0.0021834 k( 98) = ( 0.5000000 -0.0659829 0.5657155), wk = 0.0021834 k( 99) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0021834 k( 100) = ( 0.5000000 -0.0494872 0.5773797), wk = 0.0021834 k( 101) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0021834 k( 102) = ( 0.5000000 -0.0329914 0.5890440), wk = 0.0021834 k( 103) = ( 0.5000000 -0.0247436 0.5948761), wk = 0.0021834 k( 104) = ( 0.5000000 -0.0164957 0.6007082), wk = 0.0021834 k( 105) = ( 0.5000000 -0.0082479 0.6065403), wk = 0.0021834 k( 106) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0021834 k( 107) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0021834 k( 108) = ( 0.4950000 0.0086603 0.6123724), wk = 0.0021834 k( 109) = ( 0.4900000 0.0173205 0.6123724), wk = 0.0021834 k( 110) = ( 0.4850000 0.0259808 0.6123724), wk = 0.0021834 k( 111) = ( 0.4800000 0.0346410 0.6123724), wk = 0.0021834 k( 112) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0021834 k( 113) = ( 0.4700000 0.0519615 0.6123724), wk = 0.0021834 k( 114) = ( 0.4650000 0.0606218 0.6123724), wk = 0.0021834 k( 115) = ( 0.4600000 0.0692820 0.6123724), wk = 0.0021834 k( 116) = ( 0.4550000 0.0779423 0.6123724), wk = 0.0021834 k( 117) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0021834 k( 118) = ( 0.4450000 0.0952628 0.6123724), wk = 0.0021834 k( 119) = ( 0.4400000 0.1039230 0.6123724), wk = 0.0021834 k( 120) = ( 0.4350000 0.1125833 0.6123724), wk = 0.0021834 k( 121) = ( 0.4300000 0.1212436 0.6123724), wk = 0.0021834 k( 122) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0021834 k( 123) = ( 0.4200000 0.1385641 0.6123724), wk = 0.0021834 k( 124) = ( 0.4150000 0.1472243 0.6123724), wk = 0.0021834 k( 125) = ( 0.4100000 0.1558846 0.6123724), wk = 0.0021834 k( 126) = ( 0.4050000 0.1645448 0.6123724), wk = 0.0021834 k( 127) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0021834 k( 128) = ( 0.3950000 0.1818653 0.6123724), wk = 0.0021834 k( 129) = ( 0.3900000 0.1905256 0.6123724), wk = 0.0021834 k( 130) = ( 0.3850000 0.1991858 0.6123724), wk = 0.0021834 k( 131) = ( 0.3800000 0.2078461 0.6123724), wk = 0.0021834 k( 132) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021834 k( 133) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021834 k( 134) = ( 0.3699324 0.2135806 0.6040971), wk = 0.0021834 k( 135) = ( 0.3648649 0.2106548 0.5958218), wk = 0.0021834 k( 136) = ( 0.3597973 0.2077291 0.5875465), wk = 0.0021834 k( 137) = ( 0.3547297 0.2048033 0.5792712), wk = 0.0021834 k( 138) = ( 0.3496622 0.2018775 0.5709959), wk = 0.0021834 k( 139) = ( 0.3445946 0.1989518 0.5627206), wk = 0.0021834 k( 140) = ( 0.3395270 0.1960260 0.5544453), wk = 0.0021834 k( 141) = ( 0.3344595 0.1931003 0.5461700), wk = 0.0021834 k( 142) = ( 0.3293919 0.1901745 0.5378947), wk = 0.0021834 k( 143) = ( 0.3243243 0.1872487 0.5296194), wk = 0.0021834 k( 144) = ( 0.3192568 0.1843230 0.5213441), wk = 0.0021834 k( 145) = ( 0.3141892 0.1813972 0.5130688), wk = 0.0021834 k( 146) = ( 0.3091216 0.1784715 0.5047935), wk = 0.0021834 k( 147) = ( 0.3040541 0.1755457 0.4965182), wk = 0.0021834 k( 148) = ( 0.2989865 0.1726199 0.4882429), wk = 0.0021834 k( 149) = ( 0.2939189 0.1696942 0.4799676), wk = 0.0021834 k( 150) = ( 0.2888514 0.1667684 0.4716923), wk = 0.0021834 k( 151) = ( 0.2837838 0.1638426 0.4634170), wk = 0.0021834 k( 152) = ( 0.2787162 0.1609169 0.4551417), wk = 0.0021834 k( 153) = ( 0.2736486 0.1579911 0.4468664), wk = 0.0021834 k( 154) = ( 0.2685811 0.1550654 0.4385911), wk = 0.0021834 k( 155) = ( 0.2635135 0.1521396 0.4303158), wk = 0.0021834 k( 156) = ( 0.2584459 0.1492138 0.4220405), wk = 0.0021834 k( 157) = ( 0.2533784 0.1462881 0.4137652), wk = 0.0021834 k( 158) = ( 0.2483108 0.1433623 0.4054899), wk = 0.0021834 k( 159) = ( 0.2432432 0.1404366 0.3972146), wk = 0.0021834 k( 160) = ( 0.2381757 0.1375108 0.3889392), wk = 0.0021834 k( 161) = ( 0.2331081 0.1345850 0.3806639), wk = 0.0021834 k( 162) = ( 0.2280405 0.1316593 0.3723886), wk = 0.0021834 k( 163) = ( 0.2229730 0.1287335 0.3641133), wk = 0.0021834 k( 164) = ( 0.2179054 0.1258077 0.3558380), wk = 0.0021834 k( 165) = ( 0.2128378 0.1228820 0.3475627), wk = 0.0021834 k( 166) = ( 0.2077703 0.1199562 0.3392874), wk = 0.0021834 k( 167) = ( 0.2027027 0.1170305 0.3310121), wk = 0.0021834 k( 168) = ( 0.1976351 0.1141047 0.3227368), wk = 0.0021834 k( 169) = ( 0.1925676 0.1111789 0.3144615), wk = 0.0021834 k( 170) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0021834 k( 171) = ( 0.1824324 0.1053274 0.2979109), wk = 0.0021834 k( 172) = ( 0.1773649 0.1024016 0.2896356), wk = 0.0021834 k( 173) = ( 0.1722973 0.0994759 0.2813603), wk = 0.0021834 k( 174) = ( 0.1672297 0.0965501 0.2730850), wk = 0.0021834 k( 175) = ( 0.1621622 0.0936244 0.2648097), wk = 0.0021834 k( 176) = ( 0.1570946 0.0906986 0.2565344), wk = 0.0021834 k( 177) = ( 0.1520270 0.0877728 0.2482591), wk = 0.0021834 k( 178) = ( 0.1469595 0.0848471 0.2399838), wk = 0.0021834 k( 179) = ( 0.1418919 0.0819213 0.2317085), wk = 0.0021834 k( 180) = ( 0.1368243 0.0789956 0.2234332), wk = 0.0021834 k( 181) = ( 0.1317568 0.0760698 0.2151579), wk = 0.0021834 k( 182) = ( 0.1266892 0.0731440 0.2068826), wk = 0.0021834 k( 183) = ( 0.1216216 0.0702183 0.1986073), wk = 0.0021834 k( 184) = ( 0.1165541 0.0672925 0.1903320), wk = 0.0021834 k( 185) = ( 0.1114865 0.0643668 0.1820567), wk = 0.0021834 k( 186) = ( 0.1064189 0.0614410 0.1737814), wk = 0.0021834 k( 187) = ( 0.1013514 0.0585152 0.1655061), wk = 0.0021834 k( 188) = ( 0.0962838 0.0555895 0.1572308), wk = 0.0021834 k( 189) = ( 0.0912162 0.0526637 0.1489555), wk = 0.0021834 k( 190) = ( 0.0861486 0.0497379 0.1406802), wk = 0.0021834 k( 191) = ( 0.0810811 0.0468122 0.1324048), wk = 0.0021834 k( 192) = ( 0.0760135 0.0438864 0.1241296), wk = 0.0021834 k( 193) = ( 0.0709459 0.0409607 0.1158542), wk = 0.0021834 k( 194) = ( 0.0658784 0.0380349 0.1075789), wk = 0.0021834 k( 195) = ( 0.0608108 0.0351091 0.0993036), wk = 0.0021834 k( 196) = ( 0.0557432 0.0321834 0.0910283), wk = 0.0021834 k( 197) = ( 0.0506757 0.0292576 0.0827530), wk = 0.0021834 k( 198) = ( 0.0456081 0.0263319 0.0744777), wk = 0.0021834 k( 199) = ( 0.0405405 0.0234061 0.0662024), wk = 0.0021834 k( 200) = ( 0.0354730 0.0204803 0.0579271), wk = 0.0021834 k( 201) = ( 0.0304054 0.0175546 0.0496518), wk = 0.0021834 k( 202) = ( 0.0253378 0.0146288 0.0413765), wk = 0.0021834 k( 203) = ( 0.0202703 0.0117030 0.0331012), wk = 0.0021834 k( 204) = ( 0.0152027 0.0087773 0.0248259), wk = 0.0021834 k( 205) = ( 0.0101351 0.0058515 0.0165506), wk = 0.0021834 k( 206) = ( 0.0050676 0.0029258 0.0082753), wk = 0.0021834 k( 207) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 209) = ( 0.0083333 0.0048113 0.0034021), wk = 0.0021834 k( 210) = ( 0.0166667 0.0096225 0.0068041), wk = 0.0021834 k( 211) = ( 0.0250000 0.0144338 0.0102062), wk = 0.0021834 k( 212) = ( 0.0333333 0.0192450 0.0136083), wk = 0.0021834 k( 213) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0021834 k( 214) = ( 0.0500000 0.0288675 0.0204124), wk = 0.0021834 k( 215) = ( 0.0583333 0.0336788 0.0238145), wk = 0.0021834 k( 216) = ( 0.0666667 0.0384900 0.0272166), wk = 0.0021834 k( 217) = ( 0.0750000 0.0433013 0.0306186), wk = 0.0021834 k( 218) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0021834 k( 219) = ( 0.0916667 0.0529238 0.0374228), wk = 0.0021834 k( 220) = ( 0.1000000 0.0577350 0.0408248), wk = 0.0021834 k( 221) = ( 0.1083333 0.0625463 0.0442269), wk = 0.0021834 k( 222) = ( 0.1166667 0.0673575 0.0476290), wk = 0.0021834 k( 223) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0021834 k( 224) = ( 0.1333333 0.0769800 0.0544331), wk = 0.0021834 k( 225) = ( 0.1416667 0.0817913 0.0578352), wk = 0.0021834 k( 226) = ( 0.1500000 0.0866025 0.0612372), wk = 0.0021834 k( 227) = ( 0.1583333 0.0914138 0.0646393), wk = 0.0021834 k( 228) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0021834 k( 229) = ( 0.1750000 0.1010363 0.0714435), wk = 0.0021834 k( 230) = ( 0.1833333 0.1058475 0.0748455), wk = 0.0021834 k( 231) = ( 0.1916667 0.1106588 0.0782476), wk = 0.0021834 k( 232) = ( 0.2000000 0.1154701 0.0816497), wk = 0.0021834 k( 233) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0021834 k( 234) = ( 0.2166667 0.1250926 0.0884538), wk = 0.0021834 k( 235) = ( 0.2250000 0.1299038 0.0918559), wk = 0.0021834 k( 236) = ( 0.2333333 0.1347151 0.0952579), wk = 0.0021834 k( 237) = ( 0.2416667 0.1395263 0.0986600), wk = 0.0021834 k( 238) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0021834 k( 239) = ( 0.2583333 0.1491488 0.1054641), wk = 0.0021834 k( 240) = ( 0.2666667 0.1539601 0.1088662), wk = 0.0021834 k( 241) = ( 0.2750000 0.1587713 0.1122683), wk = 0.0021834 k( 242) = ( 0.2833333 0.1635826 0.1156703), wk = 0.0021834 k( 243) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0021834 k( 244) = ( 0.3000000 0.1732051 0.1224745), wk = 0.0021834 k( 245) = ( 0.3083333 0.1780163 0.1258766), wk = 0.0021834 k( 246) = ( 0.3166667 0.1828276 0.1292786), wk = 0.0021834 k( 247) = ( 0.3250000 0.1876388 0.1326807), wk = 0.0021834 k( 248) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0021834 k( 249) = ( 0.3416667 0.1972613 0.1394848), wk = 0.0021834 k( 250) = ( 0.3500000 0.2020726 0.1428869), wk = 0.0021834 k( 251) = ( 0.3583333 0.2068838 0.1462890), wk = 0.0021834 k( 252) = ( 0.3666667 0.2116951 0.1496910), wk = 0.0021834 k( 253) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0021834 k( 254) = ( 0.3833333 0.2213176 0.1564952), wk = 0.0021834 k( 255) = ( 0.3916667 0.2261289 0.1598972), wk = 0.0021834 k( 256) = ( 0.4000000 0.2309401 0.1632993), wk = 0.0021834 k( 257) = ( 0.4083333 0.2357514 0.1667014), wk = 0.0021834 k( 258) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0021834 k( 259) = ( 0.4250000 0.2453739 0.1735055), wk = 0.0021834 k( 260) = ( 0.4333333 0.2501851 0.1769076), wk = 0.0021834 k( 261) = ( 0.4416667 0.2549964 0.1803097), wk = 0.0021834 k( 262) = ( 0.4500000 0.2598076 0.1837117), wk = 0.0021834 k( 263) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0021834 k( 264) = ( 0.4666667 0.2694301 0.1905159), wk = 0.0021834 k( 265) = ( 0.4750000 0.2742414 0.1939179), wk = 0.0021834 k( 266) = ( 0.4833333 0.2790526 0.1973200), wk = 0.0021834 k( 267) = ( 0.4916667 0.2838639 0.2007221), wk = 0.0021834 k( 268) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021834 k( 269) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021834 k( 270) = ( 0.5029070 0.2802834 0.2088712), wk = 0.0021834 k( 271) = ( 0.5058139 0.2718917 0.2136183), wk = 0.0021834 k( 272) = ( 0.5087209 0.2635000 0.2183654), wk = 0.0021834 k( 273) = ( 0.5116279 0.2551083 0.2231124), wk = 0.0021834 k( 274) = ( 0.5145349 0.2467165 0.2278595), wk = 0.0021834 k( 275) = ( 0.5174419 0.2383248 0.2326066), wk = 0.0021834 k( 276) = ( 0.5203488 0.2299331 0.2373537), wk = 0.0021834 k( 277) = ( 0.5232558 0.2215414 0.2421007), wk = 0.0021834 k( 278) = ( 0.5261628 0.2131497 0.2468478), wk = 0.0021834 k( 279) = ( 0.5290698 0.2047579 0.2515949), wk = 0.0021834 k( 280) = ( 0.5319767 0.1963662 0.2563419), wk = 0.0021834 k( 281) = ( 0.5348837 0.1879745 0.2610890), wk = 0.0021834 k( 282) = ( 0.5377907 0.1795828 0.2658361), wk = 0.0021834 k( 283) = ( 0.5406977 0.1711911 0.2705832), wk = 0.0021834 k( 284) = ( 0.5436047 0.1627994 0.2753302), wk = 0.0021834 k( 285) = ( 0.5465116 0.1544076 0.2800773), wk = 0.0021834 k( 286) = ( 0.5494186 0.1460159 0.2848244), wk = 0.0021834 k( 287) = ( 0.5523256 0.1376242 0.2895715), wk = 0.0021834 k( 288) = ( 0.5552326 0.1292325 0.2943185), wk = 0.0021834 k( 289) = ( 0.5581395 0.1208408 0.2990656), wk = 0.0021834 k( 290) = ( 0.5610465 0.1124490 0.3038127), wk = 0.0021834 k( 291) = ( 0.5639535 0.1040573 0.3085598), wk = 0.0021834 k( 292) = ( 0.5668605 0.0956656 0.3133068), wk = 0.0021834 k( 293) = ( 0.5697674 0.0872739 0.3180539), wk = 0.0021834 k( 294) = ( 0.5726744 0.0788822 0.3228010), wk = 0.0021834 k( 295) = ( 0.5755814 0.0704904 0.3275481), wk = 0.0021834 k( 296) = ( 0.5784884 0.0620987 0.3322951), wk = 0.0021834 k( 297) = ( 0.5813953 0.0537070 0.3370422), wk = 0.0021834 k( 298) = ( 0.5843023 0.0453153 0.3417893), wk = 0.0021834 k( 299) = ( 0.5872093 0.0369236 0.3465363), wk = 0.0021834 k( 300) = ( 0.5901163 0.0285318 0.3512834), wk = 0.0021834 k( 301) = ( 0.5930233 0.0201401 0.3560305), wk = 0.0021834 k( 302) = ( 0.5959302 0.0117484 0.3607776), wk = 0.0021834 k( 303) = ( 0.5988372 0.0033567 0.3655246), wk = 0.0021834 k( 304) = ( 0.6017442 -0.0050350 0.3702717), wk = 0.0021834 k( 305) = ( 0.6046512 -0.0134268 0.3750188), wk = 0.0021834 k( 306) = ( 0.6075581 -0.0218185 0.3797659), wk = 0.0021834 k( 307) = ( 0.6104651 -0.0302102 0.3845129), wk = 0.0021834 k( 308) = ( 0.6133721 -0.0386019 0.3892600), wk = 0.0021834 k( 309) = ( 0.6162791 -0.0469936 0.3940071), wk = 0.0021834 k( 310) = ( 0.6191861 -0.0553853 0.3987541), wk = 0.0021834 k( 311) = ( 0.6220930 -0.0637771 0.4035012), wk = 0.0021834 k( 312) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021834 k( 313) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021834 k( 314) = ( 0.6200000 -0.0692820 0.4164133), wk = 0.0021834 k( 315) = ( 0.6150000 -0.0663953 0.4245782), wk = 0.0021834 k( 316) = ( 0.6100000 -0.0635085 0.4327432), wk = 0.0021834 k( 317) = ( 0.6050000 -0.0606218 0.4409082), wk = 0.0021834 k( 318) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0021834 k( 319) = ( 0.5950000 -0.0548483 0.4572381), wk = 0.0021834 k( 320) = ( 0.5900000 -0.0519615 0.4654031), wk = 0.0021834 k( 321) = ( 0.5850000 -0.0490748 0.4735680), wk = 0.0021834 k( 322) = ( 0.5800000 -0.0461880 0.4817330), wk = 0.0021834 k( 323) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0021834 k( 324) = ( 0.5700000 -0.0404145 0.4980629), wk = 0.0021834 k( 325) = ( 0.5650000 -0.0375278 0.5062279), wk = 0.0021834 k( 326) = ( 0.5600000 -0.0346410 0.5143928), wk = 0.0021834 k( 327) = ( 0.5550000 -0.0317543 0.5225578), wk = 0.0021834 k( 328) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0021834 k( 329) = ( 0.5450000 -0.0259808 0.5388877), wk = 0.0021834 k( 330) = ( 0.5400000 -0.0230940 0.5470527), wk = 0.0021834 k( 331) = ( 0.5350000 -0.0202073 0.5552177), wk = 0.0021834 k( 332) = ( 0.5300000 -0.0173205 0.5633826), wk = 0.0021834 k( 333) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0021834 k( 334) = ( 0.5200000 -0.0115470 0.5797126), wk = 0.0021834 k( 335) = ( 0.5150000 -0.0086603 0.5878775), wk = 0.0021834 k( 336) = ( 0.5100000 -0.0057735 0.5960425), wk = 0.0021834 k( 337) = ( 0.5050000 -0.0028868 0.6042075), wk = 0.0021834 k( 338) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0021834 k( 339) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0021834 k( 340) = ( 0.5000000 0.0058913 0.6040408), wk = 0.0021834 k( 341) = ( 0.5000000 0.0117827 0.5957092), wk = 0.0021834 k( 342) = ( 0.5000000 0.0176740 0.5873776), wk = 0.0021834 k( 343) = ( 0.5000000 0.0235653 0.5790460), wk = 0.0021834 k( 344) = ( 0.5000000 0.0294566 0.5707145), wk = 0.0021834 k( 345) = ( 0.5000000 0.0353480 0.5623829), wk = 0.0021834 k( 346) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0021834 k( 347) = ( 0.5000000 0.0471306 0.5457196), wk = 0.0021834 k( 348) = ( 0.5000000 0.0530220 0.5373881), wk = 0.0021834 k( 349) = ( 0.5000000 0.0589133 0.5290565), wk = 0.0021834 k( 350) = ( 0.5000000 0.0648046 0.5207249), wk = 0.0021834 k( 351) = ( 0.5000000 0.0706960 0.5123933), wk = 0.0021834 k( 352) = ( 0.5000000 0.0765873 0.5040617), wk = 0.0021834 k( 353) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0021834 k( 354) = ( 0.5000000 0.0883699 0.4873985), wk = 0.0021834 k( 355) = ( 0.5000000 0.0942613 0.4790669), wk = 0.0021834 k( 356) = ( 0.5000000 0.1001526 0.4707353), wk = 0.0021834 k( 357) = ( 0.5000000 0.1060439 0.4624037), wk = 0.0021834 k( 358) = ( 0.5000000 0.1119353 0.4540721), wk = 0.0021834 k( 359) = ( 0.5000000 0.1178266 0.4457405), wk = 0.0021834 k( 360) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0021834 k( 361) = ( 0.5000000 0.1296092 0.4290773), wk = 0.0021834 k( 362) = ( 0.5000000 0.1355006 0.4207457), wk = 0.0021834 k( 363) = ( 0.5000000 0.1413919 0.4124141), wk = 0.0021834 k( 364) = ( 0.5000000 0.1472832 0.4040825), wk = 0.0021834 k( 365) = ( 0.5000000 0.1531746 0.3957509), wk = 0.0021834 k( 366) = ( 0.5000000 0.1590659 0.3874193), wk = 0.0021834 k( 367) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0021834 k( 368) = ( 0.5000000 0.1708485 0.3707561), wk = 0.0021834 k( 369) = ( 0.5000000 0.1767399 0.3624245), wk = 0.0021834 k( 370) = ( 0.5000000 0.1826312 0.3540929), wk = 0.0021834 k( 371) = ( 0.5000000 0.1885225 0.3457613), wk = 0.0021834 k( 372) = ( 0.5000000 0.1944139 0.3374297), wk = 0.0021834 k( 373) = ( 0.5000000 0.2003052 0.3290981), wk = 0.0021834 k( 374) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0021834 k( 375) = ( 0.5000000 0.2120879 0.3124349), wk = 0.0021834 k( 376) = ( 0.5000000 0.2179792 0.3041033), wk = 0.0021834 k( 377) = ( 0.5000000 0.2238705 0.2957717), wk = 0.0021834 k( 378) = ( 0.5000000 0.2297618 0.2874401), wk = 0.0021834 k( 379) = ( 0.5000000 0.2356532 0.2791085), wk = 0.0021834 k( 380) = ( 0.5000000 0.2415445 0.2707769), wk = 0.0021834 k( 381) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0021834 k( 382) = ( 0.5000000 0.2533272 0.2541137), wk = 0.0021834 k( 383) = ( 0.5000000 0.2592185 0.2457821), wk = 0.0021834 k( 384) = ( 0.5000000 0.2651098 0.2374505), wk = 0.0021834 k( 385) = ( 0.5000000 0.2710011 0.2291189), wk = 0.0021834 k( 386) = ( 0.5000000 0.2768925 0.2207873), wk = 0.0021834 k( 387) = ( 0.5000000 0.2827838 0.2124557), wk = 0.0021834 k( 388) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021834 k( 389) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0021834 k( 390) = ( 0.4970930 0.2869968 0.2136183), wk = 0.0021834 k( 391) = ( 0.4941860 0.2853184 0.2231124), wk = 0.0021834 k( 392) = ( 0.4912791 0.2836401 0.2326066), wk = 0.0021834 k( 393) = ( 0.4883721 0.2819618 0.2421007), wk = 0.0021834 k( 394) = ( 0.4854651 0.2802834 0.2515949), wk = 0.0021834 k( 395) = ( 0.4825581 0.2786051 0.2610890), wk = 0.0021834 k( 396) = ( 0.4796512 0.2769267 0.2705832), wk = 0.0021834 k( 397) = ( 0.4767442 0.2752484 0.2800773), wk = 0.0021834 k( 398) = ( 0.4738372 0.2735700 0.2895715), wk = 0.0021834 k( 399) = ( 0.4709302 0.2718917 0.2990656), wk = 0.0021834 k( 400) = ( 0.4680233 0.2702134 0.3085598), wk = 0.0021834 k( 401) = ( 0.4651163 0.2685350 0.3180539), wk = 0.0021834 k( 402) = ( 0.4622093 0.2668567 0.3275481), wk = 0.0021834 k( 403) = ( 0.4593023 0.2651783 0.3370422), wk = 0.0021834 k( 404) = ( 0.4563953 0.2635000 0.3465363), wk = 0.0021834 k( 405) = ( 0.4534884 0.2618216 0.3560305), wk = 0.0021834 k( 406) = ( 0.4505814 0.2601433 0.3655246), wk = 0.0021834 k( 407) = ( 0.4476744 0.2584649 0.3750188), wk = 0.0021834 k( 408) = ( 0.4447674 0.2567866 0.3845129), wk = 0.0021834 k( 409) = ( 0.4418605 0.2551083 0.3940071), wk = 0.0021834 k( 410) = ( 0.4389535 0.2534299 0.4035012), wk = 0.0021834 k( 411) = ( 0.4360465 0.2517516 0.4129954), wk = 0.0021834 k( 412) = ( 0.4331395 0.2500732 0.4224895), wk = 0.0021834 k( 413) = ( 0.4302326 0.2483949 0.4319837), wk = 0.0021834 k( 414) = ( 0.4273256 0.2467165 0.4414778), wk = 0.0021834 k( 415) = ( 0.4244186 0.2450382 0.4509720), wk = 0.0021834 k( 416) = ( 0.4215116 0.2433599 0.4604661), wk = 0.0021834 k( 417) = ( 0.4186047 0.2416815 0.4699602), wk = 0.0021834 k( 418) = ( 0.4156977 0.2400032 0.4794544), wk = 0.0021834 k( 419) = ( 0.4127907 0.2383248 0.4889485), wk = 0.0021834 k( 420) = ( 0.4098837 0.2366465 0.4984427), wk = 0.0021834 k( 421) = ( 0.4069767 0.2349681 0.5079368), wk = 0.0021834 k( 422) = ( 0.4040698 0.2332898 0.5174310), wk = 0.0021834 k( 423) = ( 0.4011628 0.2316114 0.5269251), wk = 0.0021834 k( 424) = ( 0.3982558 0.2299331 0.5364193), wk = 0.0021834 k( 425) = ( 0.3953488 0.2282548 0.5459134), wk = 0.0021834 k( 426) = ( 0.3924419 0.2265764 0.5554076), wk = 0.0021834 k( 427) = ( 0.3895349 0.2248981 0.5649017), wk = 0.0021834 k( 428) = ( 0.3866279 0.2232197 0.5743959), wk = 0.0021834 k( 429) = ( 0.3837209 0.2215414 0.5838900), wk = 0.0021834 k( 430) = ( 0.3808140 0.2198630 0.5933841), wk = 0.0021834 k( 431) = ( 0.3779070 0.2181847 0.6028783), wk = 0.0021834 k( 432) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0021834 k( 433) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0021834 k( 434) = ( 0.6200000 -0.0808290 0.4082483), wk = 0.0021834 k( 435) = ( 0.6150000 -0.0894893 0.4082483), wk = 0.0021834 k( 436) = ( 0.6100000 -0.0981495 0.4082483), wk = 0.0021834 k( 437) = ( 0.6050000 -0.1068098 0.4082483), wk = 0.0021834 k( 438) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0021834 k( 439) = ( 0.5950000 -0.1241303 0.4082483), wk = 0.0021834 k( 440) = ( 0.5900000 -0.1327906 0.4082483), wk = 0.0021834 k( 441) = ( 0.5850000 -0.1414508 0.4082483), wk = 0.0021834 k( 442) = ( 0.5800000 -0.1501111 0.4082483), wk = 0.0021834 k( 443) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0021834 k( 444) = ( 0.5700000 -0.1674316 0.4082483), wk = 0.0021834 k( 445) = ( 0.5650000 -0.1760918 0.4082483), wk = 0.0021834 k( 446) = ( 0.5600000 -0.1847521 0.4082483), wk = 0.0021834 k( 447) = ( 0.5550000 -0.1934123 0.4082483), wk = 0.0021834 k( 448) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0021834 k( 449) = ( 0.5450000 -0.2107328 0.4082483), wk = 0.0021834 k( 450) = ( 0.5400000 -0.2193931 0.4082483), wk = 0.0021834 k( 451) = ( 0.5350000 -0.2280534 0.4082483), wk = 0.0021834 k( 452) = ( 0.5300000 -0.2367136 0.4082483), wk = 0.0021834 k( 453) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0021834 k( 454) = ( 0.5200000 -0.2540341 0.4082483), wk = 0.0021834 k( 455) = ( 0.5150000 -0.2626944 0.4082483), wk = 0.0021834 k( 456) = ( 0.5100000 -0.2713546 0.4082483), wk = 0.0021834 k( 457) = ( 0.5050000 -0.2800149 0.4082483), wk = 0.0021834 k( 458) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0021834 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 2) = ( 0.0072464 -0.0000000 0.0072464), wk = 0.0021834 k( 3) = ( 0.0144928 -0.0000000 0.0144928), wk = 0.0021834 k( 4) = ( 0.0217391 0.0000000 0.0217391), wk = 0.0021834 k( 5) = ( 0.0289855 -0.0000000 0.0289855), wk = 0.0021834 k( 6) = ( 0.0362319 -0.0000000 0.0362319), wk = 0.0021834 k( 7) = ( 0.0434783 0.0000000 0.0434783), wk = 0.0021834 k( 8) = ( 0.0507246 -0.0000000 0.0507246), wk = 0.0021834 k( 9) = ( 0.0579710 -0.0000000 0.0579710), wk = 0.0021834 k( 10) = ( 0.0652174 0.0000000 0.0652174), wk = 0.0021834 k( 11) = ( 0.0724638 0.0000000 0.0724638), wk = 0.0021834 k( 12) = ( 0.0797101 -0.0000000 0.0797101), wk = 0.0021834 k( 13) = ( 0.0869565 0.0000000 0.0869565), wk = 0.0021834 k( 14) = ( 0.0942029 -0.0000000 0.0942029), wk = 0.0021834 k( 15) = ( 0.1014493 -0.0000000 0.1014493), wk = 0.0021834 k( 16) = ( 0.1086957 -0.0000000 0.1086957), wk = 0.0021834 k( 17) = ( 0.1159420 -0.0000000 0.1159420), wk = 0.0021834 k( 18) = ( 0.1231884 0.0000000 0.1231884), wk = 0.0021834 k( 19) = ( 0.1304348 0.0000000 0.1304348), wk = 0.0021834 k( 20) = ( 0.1376812 -0.0000000 0.1376812), wk = 0.0021834 k( 21) = ( 0.1449275 0.0000000 0.1449275), wk = 0.0021834 k( 22) = ( 0.1521739 0.0000000 0.1521739), wk = 0.0021834 k( 23) = ( 0.1594203 -0.0000000 0.1594203), wk = 0.0021834 k( 24) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0021834 k( 25) = ( 0.1739130 0.0000000 0.1739130), wk = 0.0021834 k( 26) = ( 0.1811594 -0.0000000 0.1811594), wk = 0.0021834 k( 27) = ( 0.1884058 -0.0000000 0.1884058), wk = 0.0021834 k( 28) = ( 0.1956522 -0.0000000 0.1956522), wk = 0.0021834 k( 29) = ( 0.2028986 -0.0000000 0.2028986), wk = 0.0021834 k( 30) = ( 0.2101449 -0.0000000 0.2101449), wk = 0.0021834 k( 31) = ( 0.2173913 -0.0000000 0.2173913), wk = 0.0021834 k( 32) = ( 0.2246377 -0.0000000 0.2246377), wk = 0.0021834 k( 33) = ( 0.2318841 -0.0000000 0.2318841), wk = 0.0021834 k( 34) = ( 0.2391304 -0.0000000 0.2391304), wk = 0.0021834 k( 35) = ( 0.2463768 -0.0000000 0.2463768), wk = 0.0021834 k( 36) = ( 0.2536232 -0.0000000 0.2536232), wk = 0.0021834 k( 37) = ( 0.2608696 -0.0000000 0.2608696), wk = 0.0021834 k( 38) = ( 0.2681159 -0.0000000 0.2681159), wk = 0.0021834 k( 39) = ( 0.2753623 -0.0000000 0.2753623), wk = 0.0021834 k( 40) = ( 0.2826087 0.0000000 0.2826087), wk = 0.0021834 k( 41) = ( 0.2898551 -0.0000000 0.2898551), wk = 0.0021834 k( 42) = ( 0.2971014 -0.0000000 0.2971014), wk = 0.0021834 k( 43) = ( 0.3043478 -0.0000000 0.3043478), wk = 0.0021834 k( 44) = ( 0.3115942 -0.0000000 0.3115942), wk = 0.0021834 k( 45) = ( 0.3188406 -0.0000000 0.3188406), wk = 0.0021834 k( 46) = ( 0.3260870 -0.0000000 0.3260870), wk = 0.0021834 k( 47) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0021834 k( 48) = ( 0.3405797 -0.0000000 0.3405797), wk = 0.0021834 k( 49) = ( 0.3478261 -0.0000000 0.3478261), wk = 0.0021834 k( 50) = ( 0.3550725 0.0000000 0.3550725), wk = 0.0021834 k( 51) = ( 0.3623188 -0.0000000 0.3623188), wk = 0.0021834 k( 52) = ( 0.3695652 -0.0000000 0.3695652), wk = 0.0021834 k( 53) = ( 0.3768116 -0.0000000 0.3768116), wk = 0.0021834 k( 54) = ( 0.3840580 -0.0000000 0.3840580), wk = 0.0021834 k( 55) = ( 0.3913044 -0.0000000 0.3913044), wk = 0.0021834 k( 56) = ( 0.3985507 -0.0000000 0.3985507), wk = 0.0021834 k( 57) = ( 0.4057971 -0.0000000 0.4057971), wk = 0.0021834 k( 58) = ( 0.4130435 -0.0000000 0.4130435), wk = 0.0021834 k( 59) = ( 0.4202899 -0.0000000 0.4202899), wk = 0.0021834 k( 60) = ( 0.4275362 -0.0000000 0.4275362), wk = 0.0021834 k( 61) = ( 0.4347826 -0.0000000 0.4347826), wk = 0.0021834 k( 62) = ( 0.4420290 -0.0000000 0.4420290), wk = 0.0021834 k( 63) = ( 0.4492754 -0.0000000 0.4492754), wk = 0.0021834 k( 64) = ( 0.4565217 -0.0000000 0.4565217), wk = 0.0021834 k( 65) = ( 0.4637681 -0.0000000 0.4637681), wk = 0.0021834 k( 66) = ( 0.4710145 0.0000000 0.4710145), wk = 0.0021834 k( 67) = ( 0.4782609 0.0000000 0.4782609), wk = 0.0021834 k( 68) = ( 0.4855073 -0.0000000 0.4855073), wk = 0.0021834 k( 69) = ( 0.4927536 -0.0000000 0.4927536), wk = 0.0021834 k( 70) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0021834 k( 71) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0021834 k( 72) = ( 0.5000000 0.0071429 0.5071429), wk = 0.0021834 k( 73) = ( 0.5000000 0.0142857 0.5142857), wk = 0.0021834 k( 74) = ( 0.5000000 0.0214286 0.5214286), wk = 0.0021834 k( 75) = ( 0.5000000 0.0285714 0.5285714), wk = 0.0021834 k( 76) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0021834 k( 77) = ( 0.5000000 0.0428571 0.5428571), wk = 0.0021834 k( 78) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0021834 k( 79) = ( 0.5000000 0.0571429 0.5571429), wk = 0.0021834 k( 80) = ( 0.5000000 0.0642857 0.5642857), wk = 0.0021834 k( 81) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0021834 k( 82) = ( 0.5000000 0.0785714 0.5785714), wk = 0.0021834 k( 83) = ( 0.5000000 0.0857143 0.5857143), wk = 0.0021834 k( 84) = ( 0.5000000 0.0928571 0.5928571), wk = 0.0021834 k( 85) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0021834 k( 86) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0021834 k( 87) = ( 0.5000000 0.1142857 0.6142857), wk = 0.0021834 k( 88) = ( 0.5000000 0.1214286 0.6214286), wk = 0.0021834 k( 89) = ( 0.5000000 0.1285714 0.6285714), wk = 0.0021834 k( 90) = ( 0.5000000 0.1357143 0.6357143), wk = 0.0021834 k( 91) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0021834 k( 92) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0021834 k( 93) = ( 0.5000000 0.1571429 0.6571429), wk = 0.0021834 k( 94) = ( 0.5000000 0.1642857 0.6642857), wk = 0.0021834 k( 95) = ( 0.5000000 0.1714286 0.6714286), wk = 0.0021834 k( 96) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0021834 k( 97) = ( 0.5000000 0.1857143 0.6857143), wk = 0.0021834 k( 98) = ( 0.5000000 0.1928571 0.6928571), wk = 0.0021834 k( 99) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0021834 k( 100) = ( 0.5000000 0.2071429 0.7071429), wk = 0.0021834 k( 101) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0021834 k( 102) = ( 0.5000000 0.2214286 0.7214286), wk = 0.0021834 k( 103) = ( 0.5000000 0.2285714 0.7285714), wk = 0.0021834 k( 104) = ( 0.5000000 0.2357143 0.7357143), wk = 0.0021834 k( 105) = ( 0.5000000 0.2428571 0.7428571), wk = 0.0021834 k( 106) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021834 k( 107) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021834 k( 108) = ( 0.4950000 0.2550000 0.7500000), wk = 0.0021834 k( 109) = ( 0.4900000 0.2600000 0.7500000), wk = 0.0021834 k( 110) = ( 0.4850000 0.2650000 0.7500000), wk = 0.0021834 k( 111) = ( 0.4800000 0.2700000 0.7500000), wk = 0.0021834 k( 112) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0021834 k( 113) = ( 0.4700000 0.2800000 0.7500000), wk = 0.0021834 k( 114) = ( 0.4650000 0.2850000 0.7500000), wk = 0.0021834 k( 115) = ( 0.4600000 0.2900000 0.7500000), wk = 0.0021834 k( 116) = ( 0.4550000 0.2950000 0.7500000), wk = 0.0021834 k( 117) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0021834 k( 118) = ( 0.4450000 0.3050000 0.7500000), wk = 0.0021834 k( 119) = ( 0.4400000 0.3100000 0.7500000), wk = 0.0021834 k( 120) = ( 0.4350000 0.3150000 0.7500000), wk = 0.0021834 k( 121) = ( 0.4300000 0.3200000 0.7500000), wk = 0.0021834 k( 122) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0021834 k( 123) = ( 0.4200000 0.3300000 0.7500000), wk = 0.0021834 k( 124) = ( 0.4150000 0.3350000 0.7500000), wk = 0.0021834 k( 125) = ( 0.4100000 0.3400000 0.7500000), wk = 0.0021834 k( 126) = ( 0.4050000 0.3450000 0.7500000), wk = 0.0021834 k( 127) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0021834 k( 128) = ( 0.3950000 0.3550000 0.7500000), wk = 0.0021834 k( 129) = ( 0.3900000 0.3600000 0.7500000), wk = 0.0021834 k( 130) = ( 0.3850000 0.3650000 0.7500000), wk = 0.0021834 k( 131) = ( 0.3800000 0.3700000 0.7500000), wk = 0.0021834 k( 132) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021834 k( 133) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021834 k( 134) = ( 0.3699324 0.3699324 0.7398649), wk = 0.0021834 k( 135) = ( 0.3648649 0.3648649 0.7297297), wk = 0.0021834 k( 136) = ( 0.3597973 0.3597973 0.7195946), wk = 0.0021834 k( 137) = ( 0.3547297 0.3547297 0.7094595), wk = 0.0021834 k( 138) = ( 0.3496622 0.3496622 0.6993243), wk = 0.0021834 k( 139) = ( 0.3445946 0.3445946 0.6891892), wk = 0.0021834 k( 140) = ( 0.3395270 0.3395270 0.6790540), wk = 0.0021834 k( 141) = ( 0.3344595 0.3344595 0.6689189), wk = 0.0021834 k( 142) = ( 0.3293919 0.3293919 0.6587838), wk = 0.0021834 k( 143) = ( 0.3243243 0.3243243 0.6486487), wk = 0.0021834 k( 144) = ( 0.3192568 0.3192568 0.6385135), wk = 0.0021834 k( 145) = ( 0.3141892 0.3141892 0.6283784), wk = 0.0021834 k( 146) = ( 0.3091216 0.3091216 0.6182432), wk = 0.0021834 k( 147) = ( 0.3040541 0.3040541 0.6081081), wk = 0.0021834 k( 148) = ( 0.2989865 0.2989865 0.5979730), wk = 0.0021834 k( 149) = ( 0.2939189 0.2939189 0.5878378), wk = 0.0021834 k( 150) = ( 0.2888514 0.2888514 0.5777027), wk = 0.0021834 k( 151) = ( 0.2837838 0.2837838 0.5675676), wk = 0.0021834 k( 152) = ( 0.2787162 0.2787162 0.5574324), wk = 0.0021834 k( 153) = ( 0.2736486 0.2736486 0.5472973), wk = 0.0021834 k( 154) = ( 0.2685811 0.2685811 0.5371622), wk = 0.0021834 k( 155) = ( 0.2635135 0.2635135 0.5270270), wk = 0.0021834 k( 156) = ( 0.2584459 0.2584459 0.5168919), wk = 0.0021834 k( 157) = ( 0.2533784 0.2533784 0.5067568), wk = 0.0021834 k( 158) = ( 0.2483108 0.2483108 0.4966216), wk = 0.0021834 k( 159) = ( 0.2432432 0.2432432 0.4864865), wk = 0.0021834 k( 160) = ( 0.2381757 0.2381757 0.4763514), wk = 0.0021834 k( 161) = ( 0.2331081 0.2331081 0.4662162), wk = 0.0021834 k( 162) = ( 0.2280405 0.2280405 0.4560811), wk = 0.0021834 k( 163) = ( 0.2229730 0.2229730 0.4459460), wk = 0.0021834 k( 164) = ( 0.2179054 0.2179054 0.4358108), wk = 0.0021834 k( 165) = ( 0.2128378 0.2128378 0.4256757), wk = 0.0021834 k( 166) = ( 0.2077703 0.2077703 0.4155405), wk = 0.0021834 k( 167) = ( 0.2027027 0.2027027 0.4054054), wk = 0.0021834 k( 168) = ( 0.1976351 0.1976351 0.3952703), wk = 0.0021834 k( 169) = ( 0.1925676 0.1925676 0.3851351), wk = 0.0021834 k( 170) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0021834 k( 171) = ( 0.1824324 0.1824324 0.3648649), wk = 0.0021834 k( 172) = ( 0.1773649 0.1773649 0.3547297), wk = 0.0021834 k( 173) = ( 0.1722973 0.1722973 0.3445946), wk = 0.0021834 k( 174) = ( 0.1672297 0.1672297 0.3344595), wk = 0.0021834 k( 175) = ( 0.1621622 0.1621622 0.3243243), wk = 0.0021834 k( 176) = ( 0.1570946 0.1570946 0.3141892), wk = 0.0021834 k( 177) = ( 0.1520270 0.1520270 0.3040541), wk = 0.0021834 k( 178) = ( 0.1469595 0.1469595 0.2939189), wk = 0.0021834 k( 179) = ( 0.1418919 0.1418919 0.2837838), wk = 0.0021834 k( 180) = ( 0.1368243 0.1368243 0.2736486), wk = 0.0021834 k( 181) = ( 0.1317568 0.1317568 0.2635135), wk = 0.0021834 k( 182) = ( 0.1266892 0.1266892 0.2533784), wk = 0.0021834 k( 183) = ( 0.1216216 0.1216216 0.2432432), wk = 0.0021834 k( 184) = ( 0.1165541 0.1165541 0.2331081), wk = 0.0021834 k( 185) = ( 0.1114865 0.1114865 0.2229730), wk = 0.0021834 k( 186) = ( 0.1064189 0.1064189 0.2128378), wk = 0.0021834 k( 187) = ( 0.1013514 0.1013513 0.2027027), wk = 0.0021834 k( 188) = ( 0.0962838 0.0962838 0.1925676), wk = 0.0021834 k( 189) = ( 0.0912162 0.0912162 0.1824324), wk = 0.0021834 k( 190) = ( 0.0861486 0.0861487 0.1722973), wk = 0.0021834 k( 191) = ( 0.0810811 0.0810811 0.1621622), wk = 0.0021834 k( 192) = ( 0.0760135 0.0760135 0.1520270), wk = 0.0021834 k( 193) = ( 0.0709459 0.0709459 0.1418919), wk = 0.0021834 k( 194) = ( 0.0658784 0.0658784 0.1317568), wk = 0.0021834 k( 195) = ( 0.0608108 0.0608108 0.1216216), wk = 0.0021834 k( 196) = ( 0.0557432 0.0557432 0.1114865), wk = 0.0021834 k( 197) = ( 0.0506757 0.0506757 0.1013514), wk = 0.0021834 k( 198) = ( 0.0456081 0.0456081 0.0912162), wk = 0.0021834 k( 199) = ( 0.0405405 0.0405405 0.0810811), wk = 0.0021834 k( 200) = ( 0.0354730 0.0354730 0.0709460), wk = 0.0021834 k( 201) = ( 0.0304054 0.0304054 0.0608108), wk = 0.0021834 k( 202) = ( 0.0253378 0.0253378 0.0506757), wk = 0.0021834 k( 203) = ( 0.0202703 0.0202703 0.0405405), wk = 0.0021834 k( 204) = ( 0.0152027 0.0152027 0.0304054), wk = 0.0021834 k( 205) = ( 0.0101351 0.0101351 0.0202703), wk = 0.0021834 k( 206) = ( 0.0050676 0.0050676 0.0101351), wk = 0.0021834 k( 207) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 208) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0021834 k( 209) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0021834 k( 210) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0021834 k( 211) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0021834 k( 212) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0021834 k( 213) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0021834 k( 214) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0021834 k( 215) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0021834 k( 216) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0021834 k( 217) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0021834 k( 218) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0021834 k( 219) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0021834 k( 220) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0021834 k( 221) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0021834 k( 222) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0021834 k( 223) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0021834 k( 224) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0021834 k( 225) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0021834 k( 226) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0021834 k( 227) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0021834 k( 228) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0021834 k( 229) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0021834 k( 230) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0021834 k( 231) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0021834 k( 232) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0021834 k( 233) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0021834 k( 234) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0021834 k( 235) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0021834 k( 236) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0021834 k( 237) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0021834 k( 238) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0021834 k( 239) = ( 0.2583333 0.2583333 0.2583333), wk = 0.0021834 k( 240) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0021834 k( 241) = ( 0.2750000 0.2750000 0.2750000), wk = 0.0021834 k( 242) = ( 0.2833333 0.2833333 0.2833333), wk = 0.0021834 k( 243) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0021834 k( 244) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0021834 k( 245) = ( 0.3083333 0.3083333 0.3083333), wk = 0.0021834 k( 246) = ( 0.3166667 0.3166667 0.3166667), wk = 0.0021834 k( 247) = ( 0.3250000 0.3250000 0.3250000), wk = 0.0021834 k( 248) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0021834 k( 249) = ( 0.3416667 0.3416667 0.3416667), wk = 0.0021834 k( 250) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0021834 k( 251) = ( 0.3583333 0.3583333 0.3583333), wk = 0.0021834 k( 252) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0021834 k( 253) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0021834 k( 254) = ( 0.3833333 0.3833333 0.3833333), wk = 0.0021834 k( 255) = ( 0.3916667 0.3916667 0.3916667), wk = 0.0021834 k( 256) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0021834 k( 257) = ( 0.4083333 0.4083333 0.4083333), wk = 0.0021834 k( 258) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0021834 k( 259) = ( 0.4250000 0.4250000 0.4250000), wk = 0.0021834 k( 260) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0021834 k( 261) = ( 0.4416667 0.4416667 0.4416667), wk = 0.0021834 k( 262) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0021834 k( 263) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0021834 k( 264) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0021834 k( 265) = ( 0.4750000 0.4750000 0.4750000), wk = 0.0021834 k( 266) = ( 0.4833333 0.4833333 0.4833333), wk = 0.0021834 k( 267) = ( 0.4916667 0.4916667 0.4916667), wk = 0.0021834 k( 268) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021834 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021834 k( 270) = ( 0.5029070 0.4941860 0.5029070), wk = 0.0021834 k( 271) = ( 0.5058139 0.4883721 0.5058140), wk = 0.0021834 k( 272) = ( 0.5087209 0.4825581 0.5087209), wk = 0.0021834 k( 273) = ( 0.5116279 0.4767442 0.5116279), wk = 0.0021834 k( 274) = ( 0.5145349 0.4709302 0.5145349), wk = 0.0021834 k( 275) = ( 0.5174419 0.4651163 0.5174419), wk = 0.0021834 k( 276) = ( 0.5203488 0.4593023 0.5203488), wk = 0.0021834 k( 277) = ( 0.5232558 0.4534884 0.5232558), wk = 0.0021834 k( 278) = ( 0.5261628 0.4476744 0.5261628), wk = 0.0021834 k( 279) = ( 0.5290698 0.4418605 0.5290698), wk = 0.0021834 k( 280) = ( 0.5319767 0.4360465 0.5319767), wk = 0.0021834 k( 281) = ( 0.5348837 0.4302326 0.5348837), wk = 0.0021834 k( 282) = ( 0.5377907 0.4244186 0.5377907), wk = 0.0021834 k( 283) = ( 0.5406977 0.4186047 0.5406977), wk = 0.0021834 k( 284) = ( 0.5436047 0.4127907 0.5436047), wk = 0.0021834 k( 285) = ( 0.5465116 0.4069767 0.5465116), wk = 0.0021834 k( 286) = ( 0.5494186 0.4011628 0.5494186), wk = 0.0021834 k( 287) = ( 0.5523256 0.3953488 0.5523256), wk = 0.0021834 k( 288) = ( 0.5552326 0.3895349 0.5552326), wk = 0.0021834 k( 289) = ( 0.5581395 0.3837209 0.5581395), wk = 0.0021834 k( 290) = ( 0.5610465 0.3779070 0.5610465), wk = 0.0021834 k( 291) = ( 0.5639535 0.3720930 0.5639535), wk = 0.0021834 k( 292) = ( 0.5668605 0.3662791 0.5668605), wk = 0.0021834 k( 293) = ( 0.5697674 0.3604651 0.5697674), wk = 0.0021834 k( 294) = ( 0.5726744 0.3546512 0.5726744), wk = 0.0021834 k( 295) = ( 0.5755814 0.3488372 0.5755814), wk = 0.0021834 k( 296) = ( 0.5784884 0.3430233 0.5784884), wk = 0.0021834 k( 297) = ( 0.5813953 0.3372093 0.5813953), wk = 0.0021834 k( 298) = ( 0.5843023 0.3313953 0.5843023), wk = 0.0021834 k( 299) = ( 0.5872093 0.3255814 0.5872093), wk = 0.0021834 k( 300) = ( 0.5901163 0.3197674 0.5901163), wk = 0.0021834 k( 301) = ( 0.5930233 0.3139535 0.5930233), wk = 0.0021834 k( 302) = ( 0.5959302 0.3081395 0.5959302), wk = 0.0021834 k( 303) = ( 0.5988372 0.3023256 0.5988372), wk = 0.0021834 k( 304) = ( 0.6017442 0.2965116 0.6017442), wk = 0.0021834 k( 305) = ( 0.6046512 0.2906977 0.6046512), wk = 0.0021834 k( 306) = ( 0.6075581 0.2848837 0.6075581), wk = 0.0021834 k( 307) = ( 0.6104651 0.2790698 0.6104651), wk = 0.0021834 k( 308) = ( 0.6133721 0.2732558 0.6133721), wk = 0.0021834 k( 309) = ( 0.6162791 0.2674419 0.6162791), wk = 0.0021834 k( 310) = ( 0.6191861 0.2616279 0.6191861), wk = 0.0021834 k( 311) = ( 0.6220930 0.2558139 0.6220930), wk = 0.0021834 k( 312) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021834 k( 313) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021834 k( 314) = ( 0.6200000 0.2500000 0.6300000), wk = 0.0021834 k( 315) = ( 0.6150000 0.2500000 0.6350000), wk = 0.0021834 k( 316) = ( 0.6100000 0.2500000 0.6400000), wk = 0.0021834 k( 317) = ( 0.6050000 0.2500000 0.6450000), wk = 0.0021834 k( 318) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0021834 k( 319) = ( 0.5950000 0.2500000 0.6550000), wk = 0.0021834 k( 320) = ( 0.5900000 0.2500000 0.6600000), wk = 0.0021834 k( 321) = ( 0.5850000 0.2500000 0.6650000), wk = 0.0021834 k( 322) = ( 0.5800000 0.2500000 0.6700000), wk = 0.0021834 k( 323) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0021834 k( 324) = ( 0.5700000 0.2500000 0.6800000), wk = 0.0021834 k( 325) = ( 0.5650000 0.2500000 0.6850000), wk = 0.0021834 k( 326) = ( 0.5600000 0.2500000 0.6900000), wk = 0.0021834 k( 327) = ( 0.5550000 0.2500000 0.6950000), wk = 0.0021834 k( 328) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0021834 k( 329) = ( 0.5450000 0.2500000 0.7050000), wk = 0.0021834 k( 330) = ( 0.5400000 0.2500000 0.7100000), wk = 0.0021834 k( 331) = ( 0.5350000 0.2500000 0.7150000), wk = 0.0021834 k( 332) = ( 0.5300000 0.2500000 0.7200000), wk = 0.0021834 k( 333) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0021834 k( 334) = ( 0.5200000 0.2500000 0.7300000), wk = 0.0021834 k( 335) = ( 0.5150000 0.2500000 0.7350000), wk = 0.0021834 k( 336) = ( 0.5100000 0.2500000 0.7400000), wk = 0.0021834 k( 337) = ( 0.5050000 0.2500000 0.7450000), wk = 0.0021834 k( 338) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021834 k( 339) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0021834 k( 340) = ( 0.5000000 0.2551020 0.7448980), wk = 0.0021834 k( 341) = ( 0.5000000 0.2602041 0.7397959), wk = 0.0021834 k( 342) = ( 0.5000000 0.2653061 0.7346939), wk = 0.0021834 k( 343) = ( 0.5000000 0.2704082 0.7295918), wk = 0.0021834 k( 344) = ( 0.5000000 0.2755102 0.7244898), wk = 0.0021834 k( 345) = ( 0.5000000 0.2806122 0.7193878), wk = 0.0021834 k( 346) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0021834 k( 347) = ( 0.5000000 0.2908163 0.7091837), wk = 0.0021834 k( 348) = ( 0.5000000 0.2959184 0.7040816), wk = 0.0021834 k( 349) = ( 0.5000000 0.3010204 0.6989796), wk = 0.0021834 k( 350) = ( 0.5000000 0.3061224 0.6938775), wk = 0.0021834 k( 351) = ( 0.5000000 0.3112245 0.6887755), wk = 0.0021834 k( 352) = ( 0.5000000 0.3163265 0.6836735), wk = 0.0021834 k( 353) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0021834 k( 354) = ( 0.5000000 0.3265306 0.6734694), wk = 0.0021834 k( 355) = ( 0.5000000 0.3316326 0.6683674), wk = 0.0021834 k( 356) = ( 0.5000000 0.3367347 0.6632653), wk = 0.0021834 k( 357) = ( 0.5000000 0.3418367 0.6581633), wk = 0.0021834 k( 358) = ( 0.5000000 0.3469388 0.6530612), wk = 0.0021834 k( 359) = ( 0.5000000 0.3520408 0.6479592), wk = 0.0021834 k( 360) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0021834 k( 361) = ( 0.5000000 0.3622449 0.6377551), wk = 0.0021834 k( 362) = ( 0.5000000 0.3673469 0.6326531), wk = 0.0021834 k( 363) = ( 0.5000000 0.3724490 0.6275510), wk = 0.0021834 k( 364) = ( 0.5000000 0.3775510 0.6224490), wk = 0.0021834 k( 365) = ( 0.5000000 0.3826531 0.6173469), wk = 0.0021834 k( 366) = ( 0.5000000 0.3877551 0.6122449), wk = 0.0021834 k( 367) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0021834 k( 368) = ( 0.5000000 0.3979592 0.6020408), wk = 0.0021834 k( 369) = ( 0.5000000 0.4030612 0.5969388), wk = 0.0021834 k( 370) = ( 0.5000000 0.4081633 0.5918367), wk = 0.0021834 k( 371) = ( 0.5000000 0.4132653 0.5867347), wk = 0.0021834 k( 372) = ( 0.5000000 0.4183674 0.5816326), wk = 0.0021834 k( 373) = ( 0.5000000 0.4234694 0.5765306), wk = 0.0021834 k( 374) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0021834 k( 375) = ( 0.5000000 0.4336735 0.5663265), wk = 0.0021834 k( 376) = ( 0.5000000 0.4387755 0.5612245), wk = 0.0021834 k( 377) = ( 0.5000000 0.4438775 0.5561225), wk = 0.0021834 k( 378) = ( 0.5000000 0.4489796 0.5510204), wk = 0.0021834 k( 379) = ( 0.5000000 0.4540816 0.5459184), wk = 0.0021834 k( 380) = ( 0.5000000 0.4591837 0.5408163), wk = 0.0021834 k( 381) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0021834 k( 382) = ( 0.5000000 0.4693878 0.5306122), wk = 0.0021834 k( 383) = ( 0.5000000 0.4744898 0.5255102), wk = 0.0021834 k( 384) = ( 0.5000000 0.4795918 0.5204082), wk = 0.0021834 k( 385) = ( 0.5000000 0.4846939 0.5153061), wk = 0.0021834 k( 386) = ( 0.5000000 0.4897959 0.5102041), wk = 0.0021834 k( 387) = ( 0.5000000 0.4948980 0.5051020), wk = 0.0021834 k( 388) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021834 k( 389) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0021834 k( 390) = ( 0.4970930 0.4970930 0.5058139), wk = 0.0021834 k( 391) = ( 0.4941860 0.4941860 0.5116279), wk = 0.0021834 k( 392) = ( 0.4912791 0.4912791 0.5174419), wk = 0.0021834 k( 393) = ( 0.4883721 0.4883721 0.5232558), wk = 0.0021834 k( 394) = ( 0.4854651 0.4854651 0.5290698), wk = 0.0021834 k( 395) = ( 0.4825581 0.4825581 0.5348837), wk = 0.0021834 k( 396) = ( 0.4796512 0.4796512 0.5406977), wk = 0.0021834 k( 397) = ( 0.4767442 0.4767442 0.5465116), wk = 0.0021834 k( 398) = ( 0.4738372 0.4738372 0.5523256), wk = 0.0021834 k( 399) = ( 0.4709302 0.4709302 0.5581395), wk = 0.0021834 k( 400) = ( 0.4680233 0.4680233 0.5639535), wk = 0.0021834 k( 401) = ( 0.4651163 0.4651163 0.5697674), wk = 0.0021834 k( 402) = ( 0.4622093 0.4622093 0.5755814), wk = 0.0021834 k( 403) = ( 0.4593023 0.4593023 0.5813953), wk = 0.0021834 k( 404) = ( 0.4563953 0.4563953 0.5872093), wk = 0.0021834 k( 405) = ( 0.4534884 0.4534884 0.5930233), wk = 0.0021834 k( 406) = ( 0.4505814 0.4505814 0.5988372), wk = 0.0021834 k( 407) = ( 0.4476744 0.4476744 0.6046512), wk = 0.0021834 k( 408) = ( 0.4447674 0.4447674 0.6104651), wk = 0.0021834 k( 409) = ( 0.4418605 0.4418605 0.6162791), wk = 0.0021834 k( 410) = ( 0.4389535 0.4389535 0.6220930), wk = 0.0021834 k( 411) = ( 0.4360465 0.4360465 0.6279070), wk = 0.0021834 k( 412) = ( 0.4331395 0.4331395 0.6337209), wk = 0.0021834 k( 413) = ( 0.4302326 0.4302326 0.6395349), wk = 0.0021834 k( 414) = ( 0.4273256 0.4273256 0.6453488), wk = 0.0021834 k( 415) = ( 0.4244186 0.4244186 0.6511628), wk = 0.0021834 k( 416) = ( 0.4215116 0.4215116 0.6569767), wk = 0.0021834 k( 417) = ( 0.4186047 0.4186047 0.6627907), wk = 0.0021834 k( 418) = ( 0.4156977 0.4156977 0.6686047), wk = 0.0021834 k( 419) = ( 0.4127907 0.4127907 0.6744186), wk = 0.0021834 k( 420) = ( 0.4098837 0.4098837 0.6802326), wk = 0.0021834 k( 421) = ( 0.4069767 0.4069767 0.6860465), wk = 0.0021834 k( 422) = ( 0.4040698 0.4040698 0.6918605), wk = 0.0021834 k( 423) = ( 0.4011628 0.4011628 0.6976744), wk = 0.0021834 k( 424) = ( 0.3982558 0.3982558 0.7034884), wk = 0.0021834 k( 425) = ( 0.3953488 0.3953488 0.7093023), wk = 0.0021834 k( 426) = ( 0.3924419 0.3924419 0.7151163), wk = 0.0021834 k( 427) = ( 0.3895349 0.3895349 0.7209302), wk = 0.0021834 k( 428) = ( 0.3866279 0.3866279 0.7267442), wk = 0.0021834 k( 429) = ( 0.3837209 0.3837209 0.7325581), wk = 0.0021834 k( 430) = ( 0.3808140 0.3808140 0.7383721), wk = 0.0021834 k( 431) = ( 0.3779070 0.3779070 0.7441861), wk = 0.0021834 k( 432) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0021834 k( 433) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0021834 k( 434) = ( 0.6200000 0.2400000 0.6200000), wk = 0.0021834 k( 435) = ( 0.6150000 0.2300000 0.6150000), wk = 0.0021834 k( 436) = ( 0.6100000 0.2200000 0.6100000), wk = 0.0021834 k( 437) = ( 0.6050000 0.2100000 0.6050000), wk = 0.0021834 k( 438) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0021834 k( 439) = ( 0.5950000 0.1900000 0.5950000), wk = 0.0021834 k( 440) = ( 0.5900000 0.1800000 0.5900000), wk = 0.0021834 k( 441) = ( 0.5850000 0.1700000 0.5850000), wk = 0.0021834 k( 442) = ( 0.5800000 0.1600000 0.5800000), wk = 0.0021834 k( 443) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0021834 k( 444) = ( 0.5700000 0.1400000 0.5700000), wk = 0.0021834 k( 445) = ( 0.5650000 0.1300000 0.5650000), wk = 0.0021834 k( 446) = ( 0.5600000 0.1200000 0.5600000), wk = 0.0021834 k( 447) = ( 0.5550000 0.1100000 0.5550000), wk = 0.0021834 k( 448) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0021834 k( 449) = ( 0.5450000 0.0900000 0.5450000), wk = 0.0021834 k( 450) = ( 0.5400000 0.0800000 0.5400000), wk = 0.0021834 k( 451) = ( 0.5350000 0.0700000 0.5350000), wk = 0.0021834 k( 452) = ( 0.5300000 0.0600000 0.5300000), wk = 0.0021834 k( 453) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0021834 k( 454) = ( 0.5200000 0.0400000 0.5200000), wk = 0.0021834 k( 455) = ( 0.5150000 0.0300000 0.5150000), wk = 0.0021834 k( 456) = ( 0.5100000 0.0200000 0.5100000), wk = 0.0021834 k( 457) = ( 0.5050000 0.0100000 0.5050000), wk = 0.0021834 k( 458) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0021834 Dense grid: 25605 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 28) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 533) G-vector shells 0.00 Mb ( 221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 52, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) The potential is recalculated from file : ./TcN.save/charge-density.dat negative rho (up, down): 1.540E+01 0.000E+00 Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.2 secs Computing kpt #: 2 total cpu time spent up to now is 40.6 secs Computing kpt #: 3 total cpu time spent up to now is 40.9 secs Computing kpt #: 4 total cpu time spent up to now is 41.2 secs Computing kpt #: 5 total cpu time spent up to now is 41.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.0 secs Computing kpt #: 7 total cpu time spent up to now is 42.4 secs Computing kpt #: 8 total cpu time spent up to now is 43.0 secs Computing kpt #: 9 total cpu time spent up to now is 43.7 secs Computing kpt #: 10 total cpu time spent up to now is 44.0 secs Computing kpt #: 11 total cpu time spent up to now is 44.5 secs Computing kpt #: 12 total cpu time spent up to now is 45.0 secs Computing kpt #: 13 total cpu time spent up to now is 45.4 secs Computing kpt #: 14 total cpu time spent up to now is 45.9 secs Computing kpt #: 15 total cpu time spent up to now is 46.4 secs Computing kpt #: 16 total cpu time spent up to now is 47.3 secs Computing kpt #: 17 total cpu time spent up to now is 47.8 secs Computing kpt #: 18 total cpu time spent up to now is 48.3 secs Computing kpt #: 19 total cpu time spent up to now is 49.0 secs Computing kpt #: 20 total cpu time spent up to now is 49.7 secs Computing kpt #: 21 total cpu time spent up to now is 50.1 secs Computing kpt #: 22 total cpu time spent up to now is 50.5 secs Computing kpt #: 23 total cpu time spent up to now is 50.8 secs Computing kpt #: 24 total cpu time spent up to now is 51.1 secs Computing kpt #: 25 total cpu time spent up to now is 51.5 secs Computing kpt #: 26 total cpu time spent up to now is 51.8 secs Computing kpt #: 27 total cpu time spent up to now is 52.1 secs Computing kpt #: 28 total cpu time spent up to now is 52.4 secs Computing kpt #: 29 total cpu time spent up to now is 52.8 secs Computing kpt #: 30 total cpu time spent up to now is 53.1 secs Computing kpt #: 31 total cpu time spent up to now is 53.4 secs Computing kpt #: 32 total cpu time spent up to now is 53.7 secs Computing kpt #: 33 total cpu time spent up to now is 54.2 secs Computing kpt #: 34 total cpu time spent up to now is 54.6 secs Computing kpt #: 35 total cpu time spent up to now is 54.9 secs Computing kpt #: 36 total cpu time spent up to now is 55.5 secs Computing kpt #: 37 total cpu time spent up to now is 55.9 secs Computing kpt #: 38 total cpu time spent up to now is 56.4 secs Computing kpt #: 39 total cpu time spent up to now is 56.9 secs Computing kpt #: 40 total cpu time spent up to now is 57.5 secs Computing kpt #: 41 total cpu time spent up to now is 58.0 secs Computing kpt #: 42 total cpu time spent up to now is 58.4 secs Computing kpt #: 43 total cpu time spent up to now is 58.9 secs Computing kpt #: 44 total cpu time spent up to now is 59.2 secs Computing kpt #: 45 total cpu time spent up to now is 59.6 secs Computing kpt #: 46 total cpu time spent up to now is 60.0 secs Computing kpt #: 47 total cpu time spent up to now is 60.7 secs Computing kpt #: 48 total cpu time spent up to now is 61.1 secs Computing kpt #: 49 total cpu time spent up to now is 61.5 secs Computing kpt #: 50 total cpu time spent up to now is 62.0 secs Computing kpt #: 51 total cpu time spent up to now is 62.7 secs Computing kpt #: 52 total cpu time spent up to now is 63.2 secs Computing kpt #: 53 total cpu time spent up to now is 63.9 secs Computing kpt #: 54 total cpu time spent up to now is 64.6 secs Computing kpt #: 55 total cpu time spent up to now is 65.0 secs Computing kpt #: 56 total cpu time spent up to now is 65.3 secs Computing kpt #: 57 total cpu time spent up to now is 65.7 secs Computing kpt #: 58 total cpu time spent up to now is 66.0 secs Computing kpt #: 59 total cpu time spent up to now is 66.3 secs Computing kpt #: 60 total cpu time spent up to now is 66.6 secs Computing kpt #: 61 total cpu time spent up to now is 67.0 secs Computing kpt #: 62 total cpu time spent up to now is 67.3 secs Computing kpt #: 63 total cpu time spent up to now is 67.7 secs Computing kpt #: 64 total cpu time spent up to now is 68.0 secs Computing kpt #: 65 total cpu time spent up to now is 68.4 secs Computing kpt #: 66 total cpu time spent up to now is 68.8 secs Computing kpt #: 67 total cpu time spent up to now is 69.4 secs Computing kpt #: 68 total cpu time spent up to now is 69.9 secs Computing kpt #: 69 total cpu time spent up to now is 70.4 secs Computing kpt #: 70 total cpu time spent up to now is 71.2 secs Computing kpt #: 71 total cpu time spent up to now is 71.7 secs Computing kpt #: 72 total cpu time spent up to now is 72.1 secs Computing kpt #: 73 total cpu time spent up to now is 72.7 secs Computing kpt #: 74 total cpu time spent up to now is 73.4 secs Computing kpt #: 75 total cpu time spent up to now is 73.9 secs Computing kpt #: 76 total cpu time spent up to now is 74.3 secs Computing kpt #: 77 total cpu time spent up to now is 74.8 secs Computing kpt #: 78 total cpu time spent up to now is 75.4 secs Computing kpt #: 79 total cpu time spent up to now is 75.9 secs Computing kpt #: 80 total cpu time spent up to now is 76.4 secs Computing kpt #: 81 total cpu time spent up to now is 77.0 secs Computing kpt #: 82 total cpu time spent up to now is 77.4 secs Computing kpt #: 83 total cpu time spent up to now is 77.9 secs Computing kpt #: 84 total cpu time spent up to now is 78.3 secs Computing kpt #: 85 total cpu time spent up to now is 79.3 secs Computing kpt #: 86 total cpu time spent up to now is 79.8 secs Computing kpt #: 87 total cpu time spent up to now is 80.4 secs Computing kpt #: 88 total cpu time spent up to now is 80.9 secs Computing kpt #: 89 total cpu time spent up to now is 81.8 secs Computing kpt #: 90 total cpu time spent up to now is 82.3 secs Computing kpt #: 91 total cpu time spent up to now is 82.9 secs Computing kpt #: 92 total cpu time spent up to now is 83.5 secs Computing kpt #: 93 total cpu time spent up to now is 84.1 secs Computing kpt #: 94 total cpu time spent up to now is 84.6 secs Computing kpt #: 95 total cpu time spent up to now is 85.3 secs Computing kpt #: 96 total cpu time spent up to now is 86.2 secs Computing kpt #: 97 total cpu time spent up to now is 86.9 secs Computing kpt #: 98 total cpu time spent up to now is 87.4 secs Computing kpt #: 99 total cpu time spent up to now is 88.3 secs Computing kpt #: 100 total cpu time spent up to now is 88.7 secs Computing kpt #: 101 total cpu time spent up to now is 89.6 secs Computing kpt #: 102 total cpu time spent up to now is 90.3 secs Computing kpt #: 103 total cpu time spent up to now is 90.9 secs Computing kpt #: 104 total cpu time spent up to now is 91.4 secs Computing kpt #: 105 total cpu time spent up to now is 91.8 secs Computing kpt #: 106 total cpu time spent up to now is 92.3 secs Computing kpt #: 107 total cpu time spent up to now is 92.7 secs Computing kpt #: 108 total cpu time spent up to now is 93.2 secs Computing kpt #: 109 total cpu time spent up to now is 93.7 secs Computing kpt #: 110 total cpu time spent up to now is 94.2 secs Computing kpt #: 111 total cpu time spent up to now is 94.7 secs Computing kpt #: 112 total cpu time spent up to now is 95.3 secs Computing kpt #: 113 total cpu time spent up to now is 95.8 secs Computing kpt #: 114 total cpu time spent up to now is 96.6 secs Computing kpt #: 115 total cpu time spent up to now is 97.3 secs Computing kpt #: 116 total cpu time spent up to now is 98.5 secs Computing kpt #: 117 total cpu time spent up to now is 99.1 secs Computing kpt #: 118 total cpu time spent up to now is 99.6 secs Computing kpt #: 119 total cpu time spent up to now is 100.1 secs Computing kpt #: 120 total cpu time spent up to now is 100.8 secs Computing kpt #: 121 total cpu time spent up to now is 101.7 secs Computing kpt #: 122 total cpu time spent up to now is 102.3 secs Computing kpt #: 123 total cpu time spent up to now is 103.2 secs Computing kpt #: 124 total cpu time spent up to now is 104.4 secs Computing kpt #: 125 total cpu time spent up to now is 105.1 secs Computing kpt #: 126 total cpu time spent up to now is 105.8 secs Computing kpt #: 127 total cpu time spent up to now is 106.3 secs Computing kpt #: 128 total cpu time spent up to now is 106.7 secs Computing kpt #: 129 total cpu time spent up to now is 107.1 secs Computing kpt #: 130 total cpu time spent up to now is 107.9 secs Computing kpt #: 131 total cpu time spent up to now is 108.3 secs Computing kpt #: 132 total cpu time spent up to now is 108.7 secs Computing kpt #: 133 total cpu time spent up to now is 109.2 secs Computing kpt #: 134 total cpu time spent up to now is 109.6 secs Computing kpt #: 135 total cpu time spent up to now is 110.1 secs Computing kpt #: 136 total cpu time spent up to now is 110.5 secs Computing kpt #: 137 total cpu time spent up to now is 111.0 secs Computing kpt #: 138 total cpu time spent up to now is 111.4 secs Computing kpt #: 139 total cpu time spent up to now is 112.2 secs Computing kpt #: 140 total cpu time spent up to now is 112.6 secs Computing kpt #: 141 total cpu time spent up to now is 113.0 secs Computing kpt #: 142 total cpu time spent up to now is 113.5 secs Computing kpt #: 143 total cpu time spent up to now is 114.0 secs Computing kpt #: 144 total cpu time spent up to now is 114.6 secs Computing kpt #: 145 total cpu time spent up to now is 115.0 secs Computing kpt #: 146 total cpu time spent up to now is 115.7 secs Computing kpt #: 147 total cpu time spent up to now is 116.3 secs Computing kpt #: 148 total cpu time spent up to now is 116.6 secs Computing kpt #: 149 total cpu time spent up to now is 117.0 secs Computing kpt #: 150 total cpu time spent up to now is 117.3 secs Computing kpt #: 151 total cpu time spent up to now is 117.6 secs Computing kpt #: 152 total cpu time spent up to now is 118.4 secs Computing kpt #: 153 total cpu time spent up to now is 118.7 secs Computing kpt #: 154 total cpu time spent up to now is 119.0 secs Computing kpt #: 155 total cpu time spent up to now is 119.3 secs Computing kpt #: 156 total cpu time spent up to now is 119.7 secs Computing kpt #: 157 total cpu time spent up to now is 120.4 secs Computing kpt #: 158 total cpu time spent up to now is 120.8 secs Computing kpt #: 159 total cpu time spent up to now is 121.4 secs Computing kpt #: 160 total cpu time spent up to now is 121.8 secs Computing kpt #: 161 total cpu time spent up to now is 122.2 secs Computing kpt #: 162 total cpu time spent up to now is 123.3 secs Computing kpt #: 163 total cpu time spent up to now is 123.9 secs Computing kpt #: 164 total cpu time spent up to now is 124.3 secs Computing kpt #: 165 total cpu time spent up to now is 124.6 secs Computing kpt #: 166 total cpu time spent up to now is 125.0 secs Computing kpt #: 167 total cpu time spent up to now is 125.4 secs Computing kpt #: 168 total cpu time spent up to now is 126.1 secs Computing kpt #: 169 total cpu time spent up to now is 126.5 secs Computing kpt #: 170 total cpu time spent up to now is 127.1 secs Computing kpt #: 171 total cpu time spent up to now is 127.6 secs Computing kpt #: 172 total cpu time spent up to now is 128.2 secs Computing kpt #: 173 total cpu time spent up to now is 128.6 secs Computing kpt #: 174 total cpu time spent up to now is 129.3 secs Computing kpt #: 175 total cpu time spent up to now is 130.0 secs Computing kpt #: 176 total cpu time spent up to now is 130.5 secs Computing kpt #: 177 total cpu time spent up to now is 130.9 secs Computing kpt #: 178 total cpu time spent up to now is 131.3 secs Computing kpt #: 179 total cpu time spent up to now is 131.6 secs Computing kpt #: 180 total cpu time spent up to now is 131.9 secs Computing kpt #: 181 total cpu time spent up to now is 132.9 secs Computing kpt #: 182 total cpu time spent up to now is 133.2 secs Computing kpt #: 183 total cpu time spent up to now is 133.6 secs Computing kpt #: 184 total cpu time spent up to now is 134.0 secs Computing kpt #: 185 total cpu time spent up to now is 134.7 secs Computing kpt #: 186 total cpu time spent up to now is 135.3 secs Computing kpt #: 187 total cpu time spent up to now is 135.7 secs Computing kpt #: 188 total cpu time spent up to now is 136.7 secs Computing kpt #: 189 total cpu time spent up to now is 138.2 secs Computing kpt #: 190 total cpu time spent up to now is 138.9 secs Computing kpt #: 191 total cpu time spent up to now is 139.3 secs Computing kpt #: 192 total cpu time spent up to now is 139.7 secs Computing kpt #: 193 total cpu time spent up to now is 140.0 secs Computing kpt #: 194 total cpu time spent up to now is 140.3 secs Computing kpt #: 195 total cpu time spent up to now is 140.6 secs Computing kpt #: 196 total cpu time spent up to now is 141.2 secs Computing kpt #: 197 total cpu time spent up to now is 141.6 secs Computing kpt #: 198 total cpu time spent up to now is 142.0 secs Computing kpt #: 199 total cpu time spent up to now is 142.4 secs Computing kpt #: 200 total cpu time spent up to now is 142.7 secs Computing kpt #: 201 total cpu time spent up to now is 143.1 secs Computing kpt #: 202 total cpu time spent up to now is 143.6 secs Computing kpt #: 203 total cpu time spent up to now is 144.2 secs Computing kpt #: 204 total cpu time spent up to now is 145.0 secs Computing kpt #: 205 total cpu time spent up to now is 145.4 secs Computing kpt #: 206 total cpu time spent up to now is 145.8 secs Computing kpt #: 207 total cpu time spent up to now is 146.3 secs Computing kpt #: 208 total cpu time spent up to now is 147.1 secs Computing kpt #: 209 total cpu time spent up to now is 147.4 secs Computing kpt #: 210 total cpu time spent up to now is 147.7 secs Computing kpt #: 211 total cpu time spent up to now is 148.1 secs Computing kpt #: 212 total cpu time spent up to now is 148.6 secs Computing kpt #: 213 total cpu time spent up to now is 149.2 secs Computing kpt #: 214 total cpu time spent up to now is 149.5 secs Computing kpt #: 215 total cpu time spent up to now is 150.1 secs Computing kpt #: 216 total cpu time spent up to now is 150.8 secs Computing kpt #: 217 total cpu time spent up to now is 151.4 secs Computing kpt #: 218 total cpu time spent up to now is 151.7 secs Computing kpt #: 219 total cpu time spent up to now is 152.4 secs Computing kpt #: 220 total cpu time spent up to now is 152.9 secs Computing kpt #: 221 total cpu time spent up to now is 153.2 secs Computing kpt #: 222 total cpu time spent up to now is 153.7 secs Computing kpt #: 223 total cpu time spent up to now is 154.3 secs Computing kpt #: 224 total cpu time spent up to now is 154.7 secs Computing kpt #: 225 total cpu time spent up to now is 155.0 secs Computing kpt #: 226 total cpu time spent up to now is 155.3 secs Computing kpt #: 227 total cpu time spent up to now is 155.6 secs Computing kpt #: 228 total cpu time spent up to now is 155.9 secs Computing kpt #: 229 total cpu time spent up to now is 156.3 secs Computing kpt #: 230 total cpu time spent up to now is 156.6 secs Computing kpt #: 231 total cpu time spent up to now is 156.9 secs Computing kpt #: 232 total cpu time spent up to now is 157.6 secs Computing kpt #: 233 total cpu time spent up to now is 158.2 secs Computing kpt #: 234 total cpu time spent up to now is 158.8 secs Computing kpt #: 235 total cpu time spent up to now is 159.2 secs Computing kpt #: 236 total cpu time spent up to now is 159.8 secs Computing kpt #: 237 total cpu time spent up to now is 160.5 secs Computing kpt #: 238 total cpu time spent up to now is 160.9 secs Computing kpt #: 239 total cpu time spent up to now is 161.6 secs Computing kpt #: 240 total cpu time spent up to now is 162.1 secs Computing kpt #: 241 total cpu time spent up to now is 162.8 secs Computing kpt #: 242 total cpu time spent up to now is 163.4 secs Computing kpt #: 243 total cpu time spent up to now is 164.0 secs Computing kpt #: 244 total cpu time spent up to now is 164.6 secs Computing kpt #: 245 total cpu time spent up to now is 165.0 secs Computing kpt #: 246 total cpu time spent up to now is 165.4 secs Computing kpt #: 247 total cpu time spent up to now is 166.1 secs Computing kpt #: 248 total cpu time spent up to now is 166.5 secs Computing kpt #: 249 total cpu time spent up to now is 166.8 secs Computing kpt #: 250 total cpu time spent up to now is 167.1 secs Computing kpt #: 251 total cpu time spent up to now is 167.4 secs Computing kpt #: 252 total cpu time spent up to now is 167.7 secs Computing kpt #: 253 total cpu time spent up to now is 168.1 secs Computing kpt #: 254 total cpu time spent up to now is 168.4 secs Computing kpt #: 255 total cpu time spent up to now is 168.7 secs Computing kpt #: 256 total cpu time spent up to now is 169.0 secs Computing kpt #: 257 total cpu time spent up to now is 169.4 secs Computing kpt #: 258 total cpu time spent up to now is 169.8 secs Computing kpt #: 259 total cpu time spent up to now is 170.3 secs Computing kpt #: 260 total cpu time spent up to now is 170.7 secs Computing kpt #: 261 total cpu time spent up to now is 171.4 secs Computing kpt #: 262 total cpu time spent up to now is 171.8 secs Computing kpt #: 263 total cpu time spent up to now is 172.4 secs Computing kpt #: 264 total cpu time spent up to now is 173.0 secs Computing kpt #: 265 total cpu time spent up to now is 173.4 secs Computing kpt #: 266 total cpu time spent up to now is 174.1 secs Computing kpt #: 267 total cpu time spent up to now is 174.5 secs Computing kpt #: 268 total cpu time spent up to now is 175.2 secs Computing kpt #: 269 total cpu time spent up to now is 176.0 secs Computing kpt #: 270 total cpu time spent up to now is 176.7 secs Computing kpt #: 271 total cpu time spent up to now is 177.3 secs Computing kpt #: 272 total cpu time spent up to now is 177.8 secs Computing kpt #: 273 total cpu time spent up to now is 178.1 secs Computing kpt #: 274 total cpu time spent up to now is 178.4 secs Computing kpt #: 275 total cpu time spent up to now is 178.9 secs Computing kpt #: 276 total cpu time spent up to now is 179.2 secs Computing kpt #: 277 total cpu time spent up to now is 179.5 secs Computing kpt #: 278 total cpu time spent up to now is 179.9 secs Computing kpt #: 279 total cpu time spent up to now is 180.2 secs Computing kpt #: 280 total cpu time spent up to now is 180.6 secs Computing kpt #: 281 total cpu time spent up to now is 181.2 secs Computing kpt #: 282 total cpu time spent up to now is 181.5 secs Computing kpt #: 283 total cpu time spent up to now is 181.9 secs Computing kpt #: 284 total cpu time spent up to now is 182.3 secs Computing kpt #: 285 total cpu time spent up to now is 182.6 secs Computing kpt #: 286 total cpu time spent up to now is 183.1 secs Computing kpt #: 287 total cpu time spent up to now is 183.6 secs Computing kpt #: 288 total cpu time spent up to now is 184.0 secs Computing kpt #: 289 total cpu time spent up to now is 184.3 secs Computing kpt #: 290 total cpu time spent up to now is 184.9 secs Computing kpt #: 291 total cpu time spent up to now is 185.3 secs Computing kpt #: 292 total cpu time spent up to now is 185.6 secs Computing kpt #: 293 total cpu time spent up to now is 185.9 secs Computing kpt #: 294 total cpu time spent up to now is 186.3 secs Computing kpt #: 295 total cpu time spent up to now is 186.6 secs Computing kpt #: 296 total cpu time spent up to now is 186.9 secs Computing kpt #: 297 total cpu time spent up to now is 187.3 secs Computing kpt #: 298 total cpu time spent up to now is 187.6 secs Computing kpt #: 299 total cpu time spent up to now is 188.0 secs Computing kpt #: 300 total cpu time spent up to now is 188.3 secs Computing kpt #: 301 total cpu time spent up to now is 188.7 secs Computing kpt #: 302 total cpu time spent up to now is 189.2 secs Computing kpt #: 303 total cpu time spent up to now is 189.5 secs Computing kpt #: 304 total cpu time spent up to now is 190.1 secs Computing kpt #: 305 total cpu time spent up to now is 190.6 secs Computing kpt #: 306 total cpu time spent up to now is 191.0 secs Computing kpt #: 307 total cpu time spent up to now is 191.3 secs Computing kpt #: 308 total cpu time spent up to now is 191.7 secs Computing kpt #: 309 total cpu time spent up to now is 192.1 secs Computing kpt #: 310 total cpu time spent up to now is 192.5 secs Computing kpt #: 311 total cpu time spent up to now is 193.0 secs Computing kpt #: 312 total cpu time spent up to now is 193.4 secs Computing kpt #: 313 total cpu time spent up to now is 193.8 secs Computing kpt #: 314 total cpu time spent up to now is 194.3 secs Computing kpt #: 315 total cpu time spent up to now is 194.7 secs Computing kpt #: 316 total cpu time spent up to now is 195.1 secs Computing kpt #: 317 total cpu time spent up to now is 195.5 secs Computing kpt #: 318 total cpu time spent up to now is 195.9 secs Computing kpt #: 319 total cpu time spent up to now is 196.3 secs Computing kpt #: 320 total cpu time spent up to now is 196.8 secs Computing kpt #: 321 total cpu time spent up to now is 197.2 secs Computing kpt #: 322 total cpu time spent up to now is 197.6 secs Computing kpt #: 323 total cpu time spent up to now is 198.1 secs Computing kpt #: 324 total cpu time spent up to now is 198.6 secs Computing kpt #: 325 total cpu time spent up to now is 199.0 secs Computing kpt #: 326 total cpu time spent up to now is 199.4 secs Computing kpt #: 327 total cpu time spent up to now is 199.9 secs Computing kpt #: 328 total cpu time spent up to now is 200.3 secs Computing kpt #: 329 total cpu time spent up to now is 200.7 secs Computing kpt #: 330 total cpu time spent up to now is 201.2 secs Computing kpt #: 331 total cpu time spent up to now is 201.6 secs Computing kpt #: 332 total cpu time spent up to now is 202.0 secs Computing kpt #: 333 total cpu time spent up to now is 202.6 secs Computing kpt #: 334 total cpu time spent up to now is 203.1 secs Computing kpt #: 335 total cpu time spent up to now is 203.7 secs Computing kpt #: 336 total cpu time spent up to now is 204.2 secs Computing kpt #: 337 total cpu time spent up to now is 204.7 secs Computing kpt #: 338 total cpu time spent up to now is 205.2 secs Computing kpt #: 339 total cpu time spent up to now is 205.6 secs Computing kpt #: 340 total cpu time spent up to now is 206.1 secs Computing kpt #: 341 total cpu time spent up to now is 206.5 secs Computing kpt #: 342 total cpu time spent up to now is 206.9 secs Computing kpt #: 343 total cpu time spent up to now is 207.4 secs Computing kpt #: 344 total cpu time spent up to now is 207.8 secs Computing kpt #: 345 total cpu time spent up to now is 208.2 secs Computing kpt #: 346 total cpu time spent up to now is 208.7 secs Computing kpt #: 347 total cpu time spent up to now is 209.4 secs Computing kpt #: 348 total cpu time spent up to now is 210.1 secs Computing kpt #: 349 total cpu time spent up to now is 210.5 secs Computing kpt #: 350 total cpu time spent up to now is 210.9 secs Computing kpt #: 351 total cpu time spent up to now is 211.3 secs Computing kpt #: 352 total cpu time spent up to now is 211.7 secs Computing kpt #: 353 total cpu time spent up to now is 212.0 secs Computing kpt #: 354 total cpu time spent up to now is 212.4 secs Computing kpt #: 355 total cpu time spent up to now is 212.8 secs Computing kpt #: 356 total cpu time spent up to now is 213.1 secs Computing kpt #: 357 total cpu time spent up to now is 213.4 secs Computing kpt #: 358 total cpu time spent up to now is 213.8 secs Computing kpt #: 359 total cpu time spent up to now is 214.1 secs Computing kpt #: 360 total cpu time spent up to now is 214.4 secs Computing kpt #: 361 total cpu time spent up to now is 214.8 secs Computing kpt #: 362 total cpu time spent up to now is 215.4 secs Computing kpt #: 363 total cpu time spent up to now is 215.8 secs Computing kpt #: 364 total cpu time spent up to now is 216.1 secs Computing kpt #: 365 total cpu time spent up to now is 216.4 secs Computing kpt #: 366 total cpu time spent up to now is 216.7 secs Computing kpt #: 367 total cpu time spent up to now is 217.0 secs Computing kpt #: 368 total cpu time spent up to now is 217.3 secs Computing kpt #: 369 total cpu time spent up to now is 217.7 secs Computing kpt #: 370 total cpu time spent up to now is 218.0 secs Computing kpt #: 371 total cpu time spent up to now is 218.3 secs Computing kpt #: 372 total cpu time spent up to now is 218.6 secs Computing kpt #: 373 total cpu time spent up to now is 218.9 secs Computing kpt #: 374 total cpu time spent up to now is 219.2 secs Computing kpt #: 375 total cpu time spent up to now is 219.5 secs Computing kpt #: 376 total cpu time spent up to now is 219.8 secs Computing kpt #: 377 total cpu time spent up to now is 220.2 secs Computing kpt #: 378 total cpu time spent up to now is 220.5 secs Computing kpt #: 379 total cpu time spent up to now is 221.0 secs Computing kpt #: 380 total cpu time spent up to now is 221.5 secs Computing kpt #: 381 total cpu time spent up to now is 222.0 secs Computing kpt #: 382 total cpu time spent up to now is 222.4 secs Computing kpt #: 383 total cpu time spent up to now is 222.7 secs Computing kpt #: 384 total cpu time spent up to now is 223.1 secs Computing kpt #: 385 total cpu time spent up to now is 223.5 secs Computing kpt #: 386 total cpu time spent up to now is 223.9 secs Computing kpt #: 387 total cpu time spent up to now is 224.3 secs Computing kpt #: 388 total cpu time spent up to now is 224.8 secs Computing kpt #: 389 total cpu time spent up to now is 225.1 secs Computing kpt #: 390 total cpu time spent up to now is 225.5 secs Computing kpt #: 391 total cpu time spent up to now is 225.8 secs Computing kpt #: 392 total cpu time spent up to now is 226.3 secs Computing kpt #: 393 total cpu time spent up to now is 226.7 secs Computing kpt #: 394 total cpu time spent up to now is 227.0 secs Computing kpt #: 395 total cpu time spent up to now is 227.3 secs Computing kpt #: 396 total cpu time spent up to now is 227.6 secs Computing kpt #: 397 total cpu time spent up to now is 228.0 secs Computing kpt #: 398 total cpu time spent up to now is 228.3 secs Computing kpt #: 399 total cpu time spent up to now is 228.7 secs Computing kpt #: 400 total cpu time spent up to now is 229.0 secs Computing kpt #: 401 total cpu time spent up to now is 229.4 secs Computing kpt #: 402 total cpu time spent up to now is 229.7 secs Computing kpt #: 403 total cpu time spent up to now is 230.0 secs Computing kpt #: 404 total cpu time spent up to now is 230.4 secs Computing kpt #: 405 total cpu time spent up to now is 230.7 secs Computing kpt #: 406 total cpu time spent up to now is 231.0 secs Computing kpt #: 407 total cpu time spent up to now is 231.3 secs Computing kpt #: 408 total cpu time spent up to now is 231.6 secs Computing kpt #: 409 total cpu time spent up to now is 232.0 secs Computing kpt #: 410 total cpu time spent up to now is 232.3 secs Computing kpt #: 411 total cpu time spent up to now is 232.6 secs Computing kpt #: 412 total cpu time spent up to now is 232.9 secs Computing kpt #: 413 total cpu time spent up to now is 233.2 secs Computing kpt #: 414 total cpu time spent up to now is 233.6 secs Computing kpt #: 415 total cpu time spent up to now is 234.0 secs Computing kpt #: 416 total cpu time spent up to now is 234.4 secs Computing kpt #: 417 total cpu time spent up to now is 235.1 secs Computing kpt #: 418 total cpu time spent up to now is 235.6 secs Computing kpt #: 419 total cpu time spent up to now is 236.0 secs Computing kpt #: 420 total cpu time spent up to now is 236.4 secs Computing kpt #: 421 total cpu time spent up to now is 237.1 secs Computing kpt #: 422 total cpu time spent up to now is 237.5 secs Computing kpt #: 423 total cpu time spent up to now is 238.1 secs Computing kpt #: 424 total cpu time spent up to now is 238.5 secs Computing kpt #: 425 total cpu time spent up to now is 239.0 secs Computing kpt #: 426 total cpu time spent up to now is 239.4 secs Computing kpt #: 427 total cpu time spent up to now is 239.8 secs Computing kpt #: 428 total cpu time spent up to now is 240.1 secs Computing kpt #: 429 total cpu time spent up to now is 240.5 secs Computing kpt #: 430 total cpu time spent up to now is 241.0 secs Computing kpt #: 431 total cpu time spent up to now is 241.4 secs Computing kpt #: 432 total cpu time spent up to now is 241.8 secs Computing kpt #: 433 total cpu time spent up to now is 242.2 secs Computing kpt #: 434 total cpu time spent up to now is 242.6 secs Computing kpt #: 435 total cpu time spent up to now is 243.0 secs Computing kpt #: 436 total cpu time spent up to now is 243.4 secs Computing kpt #: 437 total cpu time spent up to now is 243.9 secs Computing kpt #: 438 total cpu time spent up to now is 244.3 secs Computing kpt #: 439 total cpu time spent up to now is 244.7 secs Computing kpt #: 440 total cpu time spent up to now is 245.1 secs Computing kpt #: 441 total cpu time spent up to now is 245.6 secs Computing kpt #: 442 total cpu time spent up to now is 246.0 secs Computing kpt #: 443 total cpu time spent up to now is 246.5 secs Computing kpt #: 444 total cpu time spent up to now is 247.0 secs Computing kpt #: 445 total cpu time spent up to now is 247.4 secs Computing kpt #: 446 total cpu time spent up to now is 247.8 secs Computing kpt #: 447 total cpu time spent up to now is 248.2 secs Computing kpt #: 448 total cpu time spent up to now is 248.6 secs Computing kpt #: 449 total cpu time spent up to now is 249.1 secs Computing kpt #: 450 total cpu time spent up to now is 249.5 secs Computing kpt #: 451 total cpu time spent up to now is 249.9 secs Computing kpt #: 452 total cpu time spent up to now is 250.3 secs Computing kpt #: 453 total cpu time spent up to now is 250.9 secs Computing kpt #: 454 total cpu time spent up to now is 251.7 secs Computing kpt #: 455 total cpu time spent up to now is 252.4 secs Computing kpt #: 456 total cpu time spent up to now is 252.9 secs Computing kpt #: 457 total cpu time spent up to now is 253.4 secs Computing kpt #: 458 total cpu time spent up to now is 253.9 secs ethr = 5.00E-11, avg # of iterations = 21.9 total cpu time spent up to now is 254.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -66.4599 -66.4599 -54.0994 -54.0994 -44.2789 -44.2789 -21.7554 -21.7554 -5.4051 -5.4051 4.4537 4.4537 4.7455 4.7455 4.8440 4.8440 10.3003 10.3003 11.6174 11.6174 12.1381 12.1381 17.9913 17.9913 18.0245 18.0245 18.2955 18.2955 k = 0.0072-0.0042 0.0059 ( 1243 PWs) bands (ev): -66.4668 -66.4529 -54.0996 -54.0992 -44.2788 -44.2788 -21.7560 -21.7553 -5.4047 -5.4039 4.4513 4.4549 4.7403 4.7501 4.8382 4.8497 10.3037 10.3055 11.6113 11.6213 12.1342 12.1388 17.9848 17.9993 18.0216 18.0301 18.2920 18.3004 k = 0.0145-0.0084 0.0118 ( 1243 PWs) bands (ev): -66.4735 -66.4458 -54.0997 -54.0988 -44.2786 -44.2786 -21.7571 -21.7556 -5.4029 -5.4012 4.4479 4.4547 4.7348 4.7531 4.8319 4.8557 10.3156 10.3191 11.6026 11.6228 12.1275 12.1364 17.9800 18.0074 18.0228 18.0379 18.2898 18.3065 k = 0.0217-0.0126 0.0177 ( 1243 PWs) bands (ev): -66.4802 -66.4386 -54.0998 -54.0984 -44.2783 -44.2782 -21.7586 -21.7565 -5.3995 -5.3970 4.4435 4.4526 4.7296 4.7539 4.8254 4.8631 10.3360 10.3409 11.5910 11.6219 12.1184 12.1310 17.9772 18.0122 18.0310 18.0481 18.2891 18.3139 k = 0.0290-0.0167 0.0237 ( 1243 PWs) bands (ev): -66.4867 -66.4313 -54.0997 -54.0979 -44.2778 -44.2777 -21.7607 -21.7578 -5.3946 -5.3913 4.4378 4.4481 4.7247 4.7520 4.8191 4.8724 10.3646 10.3708 11.5761 11.6183 12.1078 12.1231 17.9762 18.0152 18.0449 18.0604 18.2900 18.3224 k = 0.0362-0.0209 0.0296 ( 1243 PWs) bands (ev): -66.4932 -66.4238 -54.0996 -54.0973 -44.2772 -44.2771 -21.7632 -21.7596 -5.3883 -5.3840 4.4307 4.4405 4.7205 4.7473 4.8139 4.8843 10.4014 10.4082 11.5571 11.6114 12.0965 12.1135 17.9770 18.0185 18.0621 18.0749 18.2925 18.3320 k = 0.0435-0.0251 0.0355 ( 1243 PWs) bands (ev): -66.4995 -66.4163 -54.0994 -54.0966 -44.2765 -44.2763 -21.7661 -21.7619 -5.3805 -5.3753 4.4216 4.4291 4.7172 4.7403 4.8103 4.8988 10.4459 10.4527 11.5336 11.6007 12.0854 12.1032 17.9794 18.0226 18.0817 18.0915 18.2968 18.3428 k = 0.0507-0.0293 0.0414 ( 1243 PWs) bands (ev): -66.5057 -66.4087 -54.0991 -54.0959 -44.2756 -44.2754 -21.7695 -21.7646 -5.3712 -5.3652 4.4101 4.4131 4.7151 4.7320 4.8091 4.9158 10.4977 10.5037 11.5049 11.5856 12.0756 12.0931 17.9833 18.0273 18.1036 18.1102 18.3028 18.3547 k = 0.0580-0.0335 0.0473 ( 1243 PWs) bands (ev): -66.5117 -66.4010 -54.0988 -54.0951 -44.2746 -44.2744 -21.7734 -21.7678 -5.3606 -5.3536 4.3922 4.3955 4.7145 4.7235 4.8106 4.9350 10.5563 10.5603 11.4707 11.5657 12.0678 12.0846 17.9885 18.0326 18.1276 18.1308 18.3106 18.3678 k = 0.0652-0.0377 0.0532 ( 1243 PWs) bands (ev): -66.5177 -66.3932 -54.0983 -54.0942 -44.2734 -44.2732 -21.7777 -21.7715 -5.3486 -5.3406 4.3661 4.3772 4.7157 4.7159 4.8150 4.9563 10.6209 10.6214 11.4313 11.5411 12.0628 12.0785 17.9947 18.0380 18.1532 18.1535 18.3204 18.3820 k = 0.0725-0.0418 0.0592 ( 1243 PWs) bands (ev): -66.5235 -66.3852 -54.0978 -54.0932 -44.2722 -44.2720 -21.7824 -21.7756 -5.3352 -5.3262 4.3351 4.3549 4.7099 4.7190 4.8224 4.9794 10.6851 10.6905 11.3871 11.5127 12.0610 12.0758 18.0017 18.0431 18.1772 18.1813 18.3321 18.3974 k = 0.0797-0.0460 0.0651 ( 1239 PWs) bands (ev): -66.4837 -66.3652 -54.0588 -54.0486 -44.2707 -44.2705 -21.7874 -21.7795 -5.3205 -5.3104 4.2997 4.3287 4.7064 4.7245 4.8327 5.0044 10.7491 10.7635 11.3406 11.4829 12.0625 12.0768 18.0094 18.0483 18.2027 18.2109 18.3459 18.4141 k = 0.0870-0.0502 0.0710 ( 1239 PWs) bands (ev): -66.4895 -66.3573 -54.0580 -54.0483 -44.2692 -44.2690 -21.7929 -21.7844 -5.3046 -5.2933 4.2601 4.2978 4.7056 4.7318 4.8456 5.0310 10.8087 10.8359 11.2938 11.4553 12.0673 12.0817 18.0171 18.0518 18.2292 18.2419 18.3615 18.4318 k = 0.0942-0.0544 0.0769 ( 1239 PWs) bands (ev): -66.4952 -66.3493 -54.0571 -54.0479 -44.2676 -44.2673 -21.7988 -21.7898 -5.2874 -5.2750 4.2171 4.2629 4.7077 4.7409 4.8610 5.0591 10.8573 10.8997 11.2557 11.4370 12.0753 12.0904 18.0245 18.0540 18.2565 18.2742 18.3792 18.4506 k = 0.1014-0.0586 0.0828 ( 1239 PWs) bands (ev): -66.5007 -66.3412 -54.0561 -54.0474 -44.2659 -44.2656 -21.8051 -21.7956 -5.2690 -5.2555 4.1713 4.2245 4.7125 4.7518 4.8787 5.0888 10.8857 10.9368 11.2446 11.4375 12.0865 12.1028 18.0312 18.0543 18.2843 18.3075 18.3987 18.4704 k = 0.1087-0.0628 0.0887 ( 1239 PWs) bands (ev): -66.5061 -66.3329 -54.0551 -54.0469 -44.2640 -44.2637 -21.8118 -21.8017 -5.2496 -5.2348 4.1231 4.1830 4.7200 4.7644 4.8987 5.1200 10.8862 10.9284 11.2794 11.4646 12.1005 12.1187 18.0369 18.0523 18.3123 18.3415 18.4201 18.4911 k = 0.1159-0.0669 0.0947 ( 1239 PWs) bands (ev): -66.4600 -66.3848 -54.0580 -54.0264 -44.2621 -44.2618 -21.8196 -21.8077 -5.2290 -5.2130 4.0729 4.1391 4.7298 4.7789 4.9210 5.1525 10.8578 10.8832 11.3523 11.5189 12.1173 12.1381 18.0412 18.0485 18.3391 18.3757 18.4429 18.5125 k = 0.1232-0.0711 0.1006 ( 1235 PWs) bands (ev): -66.4107 -66.3403 -54.0337 -54.0082 -44.2597 -44.2594 -21.8263 -21.8136 -5.2073 -5.1901 4.0217 4.0931 4.7421 4.7947 4.9452 5.1866 10.8076 10.8180 11.4452 11.5946 12.1371 12.1609 18.0421 18.0441 18.3665 18.4099 18.4674 18.5347 k = 0.1304-0.0753 0.1065 ( 1239 PWs) bands (ev): -66.4342 -66.3807 -54.0762 -54.0394 -44.2576 -44.2572 -21.8348 -21.8212 -5.1848 -5.1664 3.9689 4.0452 4.7560 4.8119 4.9710 5.2218 10.7410 10.7425 11.5482 11.6844 12.1593 12.1871 18.0309 18.0437 18.3919 18.4432 18.4927 18.5569 k = 0.1377-0.0795 0.1124 ( 1239 PWs) bands (ev): -66.4408 -66.3737 -54.0760 -54.0398 -44.2553 -44.2550 -21.8427 -21.8287 -5.1614 -5.1416 3.9158 3.9962 4.7720 4.8307 4.9986 5.2584 10.6618 10.6647 11.6569 11.7830 12.1846 12.2175 18.0164 18.0406 18.4167 18.4752 18.5186 18.5794 k = 0.1449-0.0837 0.1183 ( 1231 PWs) bands (ev): -66.3381 -66.3023 -54.0232 -53.9931 -44.2528 -44.2524 -21.8497 -21.8349 -5.1369 -5.1158 3.8623 3.9464 4.7903 4.8512 5.0285 5.2964 10.5780 10.5815 11.7691 11.8858 12.2137 12.2535 18.0000 18.0356 18.4403 18.5055 18.5446 18.6021 k = 0.1522-0.0879 0.1242 ( 1231 PWs) bands (ev): -66.3449 -66.2957 -54.0232 -53.9936 -44.2504 -44.2500 -21.8582 -21.8431 -5.1119 -5.0892 3.8087 3.8958 4.8098 4.8729 5.0594 5.3355 10.4917 10.4930 11.8815 11.9881 12.2469 12.2970 17.9775 18.0257 18.4613 18.5325 18.5696 18.6244 k = 0.1594-0.0920 0.1302 ( 1231 PWs) bands (ev): -66.3517 -66.2889 -54.0231 -53.9939 -44.2479 -44.2475 -21.8669 -21.8515 -5.0861 -5.0620 3.7551 3.8450 4.8308 4.8961 5.0918 5.3759 10.4010 10.4040 11.9913 12.0842 12.2866 12.3525 17.9506 18.0118 18.4796 18.5558 18.5933 18.6461 k = 0.1667-0.0962 0.1361 ( 1239 PWs) bands (ev): -66.4221 -66.3940 -54.0700 -54.0440 -44.2455 -44.2451 -21.8775 -21.8617 -5.0599 -5.0344 3.7015 3.7939 4.8526 4.9202 5.1253 5.4172 10.3060 10.3153 12.0932 12.1672 12.3370 12.4251 17.9181 17.9930 18.4936 18.5745 18.6144 18.6664 k = 0.1739-0.1004 0.1420 ( 1235 PWs) bands (ev): -66.3868 -66.3786 -54.0357 -53.9933 -44.2428 -44.2424 -21.8865 -21.8700 -5.0327 -5.0059 3.6488 3.7432 4.8766 4.9464 5.1606 5.4600 10.2103 10.2273 12.1809 12.2351 12.4048 12.5174 17.8833 17.9707 18.5050 18.5889 18.6334 18.6851 k = 0.1812-0.1046 0.1479 ( 1235 PWs) bands (ev): -66.3940 -66.3723 -54.0359 -53.9941 -44.2401 -44.2397 -21.8958 -21.8792 -5.0052 -4.9768 3.5967 3.6927 4.9017 4.9738 5.1972 5.5037 10.1134 10.1391 12.2495 12.2903 12.4933 12.6249 17.8430 17.9439 18.5116 18.5983 18.6491 18.7012 k = 0.1884-0.1088 0.1538 ( 1235 PWs) bands (ev): -66.4010 -66.3659 -54.0360 -53.9948 -44.2374 -44.2369 -21.9052 -21.8885 -4.9773 -4.9474 3.5455 3.6428 4.9280 5.0025 5.2349 5.5485 10.0162 10.0514 12.3032 12.3381 12.5975 12.7418 17.7984 17.9127 18.5129 18.6026 18.6611 18.7135 k = 0.1957-0.1130 0.1597 ( 1227 PWs) bands (ev): -66.3160 -66.2989 -53.9667 -53.9394 -44.2344 -44.2340 -21.9139 -21.8965 -4.9487 -4.9173 3.4954 3.5935 4.9562 5.0328 5.2745 5.5944 9.9196 9.9651 12.3496 12.3827 12.7104 12.8641 17.7516 17.8788 18.5087 18.6019 18.6690 18.7214 k = 0.2029-0.1171 0.1657 ( 1227 PWs) bands (ev): -66.3230 -66.2924 -53.9670 -53.9402 -44.2316 -44.2311 -21.9236 -21.9062 -4.9201 -4.8872 3.4462 3.5450 4.9848 5.0642 5.3146 5.6412 9.8232 9.8798 12.3913 12.4246 12.8264 12.9888 17.6992 17.8395 18.4973 18.5959 18.6721 18.7237 k = 0.2101-0.1213 0.1716 ( 1227 PWs) bands (ev): -66.3299 -66.2859 -53.9671 -53.9409 -44.2287 -44.2282 -21.9334 -21.9159 -4.8913 -4.8568 3.3982 3.4973 5.0144 5.0968 5.3558 5.6890 9.7279 9.7961 12.4313 12.4655 12.9427 13.1141 17.6433 17.7965 18.4787 18.5846 18.6704 18.7201 k = 0.2174-0.1255 0.1775 ( 1235 PWs) bands (ev): -66.4154 -66.3642 -54.0100 -54.0065 -44.2259 -44.2254 -21.9456 -21.9263 -4.8626 -4.8267 3.3512 3.4505 5.0436 5.1294 5.3980 5.7373 9.6340 9.7139 12.4697 12.5053 13.0575 13.2381 17.5851 17.7489 18.4520 18.5680 18.6626 18.7102 k = 0.2246-0.1297 0.1834 ( 1235 PWs) bands (ev): -66.4097 -66.3721 -54.0108 -54.0080 -44.2229 -44.2225 -21.9555 -21.9363 -4.8336 -4.7962 3.3059 3.4048 5.0750 5.1644 5.4411 5.7867 9.5419 9.6341 12.5085 12.5458 13.1694 13.3606 17.5235 17.7001 18.4179 18.5463 18.6510 18.6944 k = 0.2319-0.1339 0.1893 ( 1243 PWs) bands (ev): -66.5038 -66.4189 -54.0912 -54.0690 -44.2200 -44.2196 -21.9670 -21.9470 -4.8048 -4.7665 3.2618 3.3601 5.1065 5.2000 5.4847 5.8369 9.4510 9.5565 12.5466 12.5857 13.2766 13.4795 17.4589 17.6488 18.3744 18.5194 18.6340 18.6731 k = 0.2391-0.1381 0.1952 ( 1243 PWs) bands (ev): -66.4984 -66.4271 -54.0923 -54.0708 -44.2170 -44.2165 -21.9769 -21.9571 -4.7759 -4.7361 3.2193 3.3167 5.1395 5.2371 5.5295 5.8878 9.3633 9.4815 12.5854 12.6262 13.3788 13.5944 17.3934 17.5968 18.3246 18.4870 18.6136 18.6478 k = 0.2464-0.1422 0.2012 ( 1243 PWs) bands (ev): -66.4929 -66.4351 -54.0934 -54.0724 -44.2140 -44.2135 -21.9868 -21.9673 -4.7470 -4.7060 3.1783 3.2746 5.1733 5.2753 5.5750 5.9395 9.2782 9.4090 12.6243 12.6668 13.4744 13.7037 17.3265 17.5440 18.2673 18.4485 18.5899 18.6205 k = 0.2536-0.1464 0.2071 ( 1243 PWs) bands (ev): -66.4873 -66.4430 -54.0942 -54.0739 -44.2110 -44.2105 -21.9967 -21.9774 -4.7184 -4.6761 3.1389 3.2337 5.2078 5.3144 5.6211 5.9918 9.1959 9.3393 12.6632 12.7074 13.5623 13.8063 17.2583 17.4911 18.2029 18.4030 18.5640 18.5939 k = 0.2609-0.1506 0.2130 ( 1243 PWs) bands (ev): -66.4816 -66.4507 -54.0950 -54.0753 -44.2080 -44.2075 -22.0065 -21.9875 -4.6901 -4.6466 3.1010 3.1940 5.2428 5.3544 5.6678 6.0446 9.1168 9.2725 12.7022 12.7480 13.6416 13.9009 17.1891 17.4386 18.1320 18.3498 18.5374 18.5711 k = 0.2681-0.1548 0.2189 ( 1242 PWs) bands (ev): -66.4742 -66.4484 -54.0867 -54.0629 -44.2050 -44.2045 -22.0162 -21.9974 -4.6619 -4.6174 3.0646 3.1557 5.2784 5.3953 5.7152 6.0980 9.0410 9.2087 12.7412 12.7885 13.7116 13.9861 17.1189 17.3866 18.0553 18.2885 18.5120 18.5549 k = 0.2754-0.1590 0.2248 ( 1242 PWs) bands (ev): -66.4682 -66.4559 -54.0873 -54.0642 -44.2020 -44.2015 -22.0259 -22.0074 -4.6342 -4.5887 3.0298 3.1188 5.3144 5.4369 5.7627 6.1517 8.9687 9.1478 12.7800 12.8288 13.7707 14.0607 17.0472 17.3350 17.9733 18.2195 18.4899 18.5475 k = 0.2826-0.1632 0.2307 ( 1238 PWs) bands (ev): -66.4419 -66.3702 -54.0838 -54.0530 -44.1989 -44.1984 -22.0350 -22.0159 -4.6065 -4.5608 2.9966 3.0831 5.3512 5.4793 5.8112 6.2058 8.8998 9.0902 12.8188 12.8692 13.8195 14.1236 16.9758 17.2847 17.8867 18.1437 18.4733 18.5508 k = 0.2899-0.1673 0.2367 ( 1238 PWs) bands (ev): -66.4363 -66.3781 -54.0850 -54.0547 -44.1959 -44.1955 -22.0444 -22.0257 -4.5798 -4.5332 2.9649 3.0488 5.3880 5.5221 5.8593 6.2600 8.8349 9.0355 12.8570 12.9087 13.8562 14.1741 16.9007 17.2324 17.7964 18.0619 18.4655 18.5661 k = 0.2971-0.1715 0.2426 ( 1238 PWs) bands (ev): -66.4305 -66.3858 -54.0860 -54.0562 -44.1930 -44.1926 -22.0536 -22.0354 -4.5535 -4.5064 2.9348 3.0158 5.4251 5.5654 5.9075 6.3143 8.7741 8.9839 12.8947 12.9477 13.8813 14.2114 16.8236 17.1784 17.7030 17.9752 18.4690 18.5947 k = 0.3043-0.1757 0.2485 ( 1234 PWs) bands (ev): -66.3847 -66.3444 -54.0595 -54.0368 -44.1901 -44.1896 -22.0622 -22.0439 -4.5277 -4.4800 2.9063 2.9841 5.4630 5.6095 5.9560 6.3687 8.7175 8.9356 12.9320 12.9863 13.8958 14.2357 16.7452 17.1224 17.6074 17.8848 18.4862 18.6373 k = 0.3116-0.1799 0.2544 ( 1234 PWs) bands (ev): -66.3788 -66.3519 -54.0603 -54.0382 -44.1872 -44.1868 -22.0711 -22.0533 -4.5026 -4.4546 2.8791 2.9538 5.5004 5.6534 6.0041 6.4229 8.6649 8.8900 12.9684 13.0238 13.8990 14.2466 16.6636 17.0622 17.5096 17.7914 18.5184 18.6942 k = 0.3188-0.1841 0.2603 ( 1234 PWs) bands (ev): -66.3727 -66.3593 -54.0610 -54.0394 -44.1845 -44.1840 -22.0797 -22.0626 -4.4782 -4.4301 2.8533 2.9247 5.5379 5.6974 6.0521 6.4769 8.6167 8.8475 13.0038 13.0604 13.8922 14.2450 16.5799 16.9979 17.4106 17.6958 18.5669 18.7655 k = 0.3261-0.1883 0.2662 ( 1222 PWs) bands (ev): -66.2958 -66.2500 -53.9482 -53.9273 -44.1816 -44.1811 -22.0871 -22.0698 -4.4535 -4.4057 2.8292 2.8970 5.5775 5.7424 6.1013 6.5309 8.5733 8.8083 13.0396 13.0970 13.8784 14.2322 16.4963 16.9305 17.3118 17.5991 18.6325 18.8509 k = 0.3333-0.1925 0.2722 ( 1218 PWs) bands (ev): -66.2643 -66.2059 -53.9217 -53.8978 -44.1789 -44.1784 -22.0949 -22.0778 -4.4301 -4.3826 2.8063 2.8705 5.6155 5.7863 6.1494 6.5842 8.5339 8.7716 13.0732 13.1314 13.8560 14.2087 16.4101 16.8580 17.2124 17.5017 18.7140 18.9495 k = 0.3406-0.1966 0.2781 ( 1218 PWs) bands (ev): -66.2584 -66.2135 -53.9227 -53.8994 -44.1763 -44.1759 -22.1028 -22.0865 -4.4079 -4.3607 2.7846 2.8453 5.6530 5.8297 6.1964 6.6364 8.4986 8.7374 13.1048 13.1641 13.8260 14.1757 16.3222 16.7814 17.1134 17.4041 18.8108 19.0605 k = 0.3478-0.2008 0.2840 ( 1230 PWs) bands (ev): -66.3801 -66.3222 -54.0042 -53.9998 -44.1740 -44.1736 -22.1129 -22.0961 -4.3874 -4.3405 2.7640 2.8212 5.6877 5.8702 6.2424 6.6870 8.4674 8.7053 13.1336 13.1940 13.7900 14.1340 16.2332 16.7007 17.0151 17.3069 18.9205 19.1827 k = 0.3551-0.2050 0.2899 ( 1230 PWs) bands (ev): -66.3740 -66.3298 -54.0053 -54.0015 -44.1716 -44.1712 -22.1203 -22.1043 -4.3669 -4.3206 2.7448 2.7984 5.7247 5.9121 6.2885 6.7372 8.4407 8.6761 13.1613 13.2230 13.7512 14.0871 16.1452 16.6184 16.9193 17.2110 19.0443 19.3157 k = 0.3623-0.2092 0.2958 ( 1230 PWs) bands (ev): -66.3679 -66.3372 -54.0062 -54.0030 -44.1692 -44.1689 -22.1273 -22.1121 -4.3471 -4.3017 2.7268 2.7768 5.7613 5.9530 6.3341 6.7859 8.4181 8.6492 13.1865 13.2499 13.7102 14.0353 16.0581 16.5341 16.8262 17.1167 19.1795 19.4582 k = 0.3696-0.2134 0.3017 ( 1230 PWs) bands (ev): -66.3616 -66.3445 -54.0070 -54.0043 -44.1670 -44.1666 -22.1341 -22.1197 -4.3283 -4.2838 2.7100 2.7563 5.7977 5.9927 6.3792 6.8329 8.3996 8.6244 13.2084 13.2742 13.6685 13.9802 15.9725 16.4484 16.7364 17.0245 19.3248 19.6092 k = 0.3768-0.2176 0.3077 ( 1230 PWs) bands (ev): -66.3551 -66.3516 -54.0076 -54.0055 -44.1648 -44.1645 -22.1405 -22.1269 -4.3102 -4.2670 2.6943 2.7371 5.8335 6.0308 6.4240 6.8781 8.3847 8.6017 13.2263 13.2956 13.6280 13.9232 15.8890 16.3617 16.6506 16.9347 19.4790 19.7678 k = 0.3841-0.2217 0.3136 ( 1230 PWs) bands (ev): -66.3586 -66.3485 -54.0080 -54.0066 -44.1628 -44.1624 -22.1466 -22.1339 -4.2931 -4.2513 2.6796 2.7190 5.8689 6.0672 6.4683 6.9209 8.3735 8.5808 13.2391 13.3136 13.5905 13.8658 15.8082 16.2746 16.5693 16.8478 19.6410 19.9330 k = 0.3913-0.2259 0.3195 ( 1238 PWs) bands (ev): -66.4370 -66.4261 -54.0744 -54.0654 -44.1609 -44.1606 -22.1538 -22.1415 -4.2775 -4.2370 2.6659 2.7019 5.9018 6.0999 6.5119 6.9608 8.3653 8.5614 13.2444 13.3268 13.5579 13.8090 15.7303 16.1870 16.4926 16.7639 19.8087 20.1039 k = 0.3986-0.2301 0.3254 ( 1238 PWs) bands (ev): -66.4438 -66.4192 -54.0752 -54.0657 -44.1591 -44.1588 -22.1592 -22.1477 -4.2622 -4.2234 2.6533 2.6860 5.9358 6.1319 6.5556 6.9983 8.3604 8.5440 13.2424 13.3356 13.5331 13.7558 15.6567 16.1006 16.4217 16.6836 19.9833 20.2801 k = 0.4058-0.2343 0.3313 ( 1226 PWs) bands (ev): -66.3240 -66.2916 -54.0003 -53.9879 -44.1570 -44.1568 -22.1624 -22.1512 -4.2464 -4.2100 2.6418 2.6713 5.9707 6.1630 6.6007 7.0336 8.3586 8.5294 13.2335 13.3390 13.5175 13.7080 15.5898 16.0160 16.3574 16.6074 20.1635 20.4612 k = 0.4130-0.2385 0.3372 ( 1226 PWs) bands (ev): -66.3177 -66.2990 -54.0012 -53.9884 -44.1554 -44.1552 -22.1670 -22.1568 -4.2329 -4.1986 2.6311 2.6577 6.0031 6.1899 6.6438 7.0644 8.3587 8.5151 13.2152 13.3338 13.5093 13.6668 15.5254 15.9326 16.2978 16.5350 20.3473 20.6454 k = 0.4203-0.2427 0.3432 ( 1226 PWs) bands (ev): -66.3113 -66.3062 -54.0021 -53.9888 -44.1539 -44.1537 -22.1713 -22.1620 -4.2204 -4.1882 2.6214 2.6451 6.0344 6.2140 6.6866 7.0913 8.3609 8.5023 13.1915 13.3199 13.5074 13.6344 15.4663 15.8516 16.2440 16.4668 20.5346 20.8325 k = 0.4275-0.2468 0.3491 ( 1222 PWs) bands (ev): -66.2757 -66.2651 -53.9783 -53.9606 -44.1524 -44.1522 -22.1747 -22.1661 -4.2083 -4.1786 2.6126 2.6335 6.0654 6.2357 6.7295 7.1144 8.3648 8.4913 13.1656 13.2980 13.5099 13.6110 15.4137 15.7737 16.1965 16.4032 20.7249 21.0218 k = 0.4348-0.2510 0.3550 ( 1222 PWs) bands (ev): -66.2722 -66.2692 -53.9790 -53.9608 -44.1512 -44.1510 -22.1781 -22.1706 -4.1977 -4.1703 2.6048 2.6231 6.0944 6.2537 6.7713 7.1327 8.3699 8.4812 13.1386 13.2691 13.5147 13.5955 15.3665 15.6991 16.1545 16.3441 20.9169 21.2120 k = 0.4420-0.2552 0.3609 ( 1222 PWs) bands (ev): -66.2791 -66.2624 -53.9795 -53.9609 -44.1500 -44.1498 -22.1812 -22.1746 -4.1880 -4.1632 2.5978 2.6136 6.1220 6.2685 6.8126 7.1464 8.3759 8.4723 13.1129 13.2363 13.5207 13.5859 15.3257 15.6285 16.1184 16.2897 21.1101 21.4024 k = 0.4493-0.2594 0.3668 ( 1218 PWs) bands (ev): -66.2344 -66.2314 -53.9486 -53.9348 -44.1489 -44.1488 -22.1833 -22.1775 -4.1785 -4.1568 2.5917 2.6053 6.1485 6.2807 6.8536 7.1560 8.3827 8.4649 13.0897 13.2021 13.5272 13.5801 15.2924 15.5625 16.0884 16.2402 21.3036 21.5917 k = 0.4565-0.2636 0.3727 ( 1218 PWs) bands (ev): -66.2414 -66.2246 -53.9490 -53.9347 -44.1480 -44.1479 -22.1855 -22.1808 -4.1707 -4.1517 2.5866 2.5980 6.1730 6.2892 6.8929 7.1600 8.3896 8.4580 13.0692 13.1684 13.5336 13.5764 15.2654 15.5014 16.0639 16.1956 21.4958 21.7772 k = 0.4638-0.2678 0.3787 ( 1226 PWs) bands (ev): -66.3262 -66.3216 -53.9992 -53.9726 -44.1478 -44.1476 -22.1893 -22.1849 -4.1646 -4.1485 2.5822 2.5915 6.1935 6.2929 6.9298 7.1588 8.3961 8.4517 13.0521 13.1364 13.5395 13.5733 15.2449 15.4442 16.0449 16.1556 21.6841 21.9555 k = 0.4710-0.2719 0.3846 ( 1226 PWs) bands (ev): -66.3287 -66.3196 -53.9995 -53.9724 -44.1471 -44.1470 -22.1907 -22.1874 -4.1587 -4.1455 2.5789 2.5862 6.2143 6.2952 6.9660 7.1532 8.4029 8.4462 13.0394 13.1078 13.5451 13.5713 15.2324 15.3941 16.0318 16.1210 21.8679 22.1223 k = 0.4783-0.2761 0.3905 ( 1234 PWs) bands (ev): -66.4030 -66.3620 -54.0659 -54.0648 -44.1467 -44.1467 -22.1931 -22.1899 -4.1542 -4.1451 2.5763 2.5818 6.2321 6.2941 6.9983 7.1419 8.4087 8.4404 13.0308 13.0825 13.5497 13.5690 15.2272 15.3490 16.0237 16.0914 22.0390 22.2675 k = 0.4855-0.2803 0.3964 ( 1234 PWs) bands (ev): -66.3966 -66.3693 -54.0661 -54.0654 -44.1464 -44.1463 -22.1936 -22.1915 -4.1502 -4.1442 2.5749 2.5784 6.2487 6.2904 7.0302 7.1272 8.4148 8.4356 13.0273 13.0620 13.5542 13.5669 15.2295 15.3113 16.0217 16.0670 22.1970 22.3770 k = 0.4928-0.2845 0.4023 ( 1234 PWs) bands (ev): -66.3900 -66.3763 -54.0662 -54.0658 -44.1462 -44.1461 -22.1937 -22.1927 -4.1472 -4.1442 2.5743 2.5761 6.2629 6.2839 7.0595 7.1083 8.4205 8.4308 13.0287 13.0461 13.5581 13.5644 15.2392 15.2802 16.0251 16.0478 22.3272 22.4299 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -66.3832 -66.3832 -54.0661 -54.0661 -44.1461 -44.1461 -22.1934 -22.1934 -4.1452 -4.1452 2.5747 2.5747 6.2747 6.2747 7.0856 7.0856 8.4258 8.4258 13.0349 13.0349 13.5615 13.5615 15.2561 15.2561 16.0338 16.0338 22.4114 22.4114 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -66.3832 -66.3832 -54.0661 -54.0661 -44.1461 -44.1461 -22.1934 -22.1934 -4.1452 -4.1452 2.5747 2.5747 6.2747 6.2747 7.0856 7.0856 8.4258 8.4258 13.0349 13.0349 13.5615 13.5615 15.2561 15.2561 16.0338 16.0338 22.4114 22.4114 k = 0.5000-0.2804 0.4141 ( 1234 PWs) bands (ev): -66.3897 -66.3766 -54.0664 -54.0656 -44.1461 -44.1461 -22.1962 -22.1906 -4.1620 -4.1284 2.5675 2.5843 6.2638 6.2846 7.0716 7.0982 8.4113 8.4393 13.0040 13.0524 13.5391 13.5903 15.2479 15.2659 16.0245 16.0537 22.4037 22.4172 k = 0.5000-0.2722 0.4199 ( 1234 PWs) bands (ev): -66.3961 -66.3698 -54.0667 -54.0650 -44.1461 -44.1461 -22.1991 -22.1878 -4.1787 -4.1116 2.5627 2.5961 6.2520 6.2935 7.0562 7.1096 8.3960 8.4517 12.9624 13.0540 13.5257 13.6226 15.2417 15.2769 16.0261 16.0839 22.3941 22.4210 k = 0.5000-0.2639 0.4257 ( 1234 PWs) bands (ev): -66.4024 -66.3629 -54.0668 -54.0643 -44.1461 -44.1461 -22.2019 -22.1850 -4.1953 -4.0948 2.5601 2.6104 6.2393 6.3012 7.0392 7.1198 8.3799 8.4631 12.9125 13.0390 13.5223 13.6562 15.2376 15.2888 16.0384 16.1238 22.3825 22.4229 k = 0.5000-0.2557 0.4316 ( 1230 PWs) bands (ev): -66.3557 -66.3316 -54.0372 -54.0305 -44.1460 -44.1460 -22.2042 -22.1817 -4.2115 -4.0777 2.5599 2.6270 6.2269 6.3084 7.0211 7.1291 8.3634 8.4735 12.8565 13.0090 13.5284 13.6896 15.2363 15.3017 16.0614 16.1727 22.3697 22.4235 k = 0.5000-0.2474 0.4374 ( 1226 PWs) bands (ev): -66.3056 -66.2904 -54.0128 -54.0100 -44.1458 -44.1458 -22.2062 -22.1781 -4.2274 -4.0607 2.5619 2.6459 6.2134 6.3144 7.0015 7.1376 8.3465 8.4826 12.7956 12.9669 13.5411 13.7218 15.2377 15.3157 16.0941 16.2298 22.3546 22.4222 k = 0.5000-0.2392 0.4432 ( 1226 PWs) bands (ev): -66.3120 -66.2837 -54.0125 -54.0097 -44.1458 -44.1458 -22.2090 -22.1754 -4.2435 -4.0443 2.5661 2.6671 6.1979 6.3182 6.9799 7.1450 8.3287 8.4904 12.7306 12.9159 13.5578 13.7520 15.2412 15.3300 16.1356 16.2940 22.3375 22.4187 k = 0.5000-0.2309 0.4491 ( 1216 PWs) bands (ev): -66.2056 -66.1934 -53.9476 -53.9281 -44.1455 -44.1454 -22.2101 -22.1713 -4.2584 -4.0272 2.5726 2.6907 6.1842 6.3225 6.9577 7.1522 8.3115 8.4973 12.6636 12.8590 13.5773 13.7804 15.2482 15.3460 16.1859 16.3649 22.3198 22.4148 k = 0.5000-0.2227 0.4549 ( 1220 PWs) bands (ev): -66.2429 -66.2189 -53.9842 -53.9679 -44.1455 -44.1455 -22.2133 -22.1692 -4.2742 -4.0115 2.5808 2.7164 6.1661 6.3214 6.9328 7.1582 8.2932 8.5023 12.5935 12.7977 13.5967 13.8061 15.2562 15.3621 16.2422 16.4410 22.2989 22.4075 k = 0.5000-0.2144 0.4607 ( 1218 PWs) bands (ev): -66.2318 -66.1857 -53.9721 -53.9548 -44.1454 -44.1454 -22.2157 -22.1663 -4.2894 -3.9955 2.5913 2.7443 6.1484 6.3203 6.9070 7.1640 8.2752 8.5063 12.5226 12.7339 13.6167 13.8299 15.2667 15.3798 16.3048 16.5218 22.2773 22.3996 k = 0.5000-0.2062 0.4666 ( 1218 PWs) bands (ev): -66.2260 -66.1924 -53.9721 -53.9553 -44.1454 -44.1454 -22.2183 -22.1638 -4.3043 -3.9800 2.6036 2.7743 6.1290 6.3170 6.8798 7.1694 8.2572 8.5091 12.4510 12.6687 13.6362 13.8516 15.2792 15.3987 16.3722 16.6064 22.2540 22.3899 k = 0.5000-0.1979 0.4724 ( 1218 PWs) bands (ev): -66.2205 -66.1985 -53.9720 -53.9557 -44.1454 -44.1454 -22.2210 -22.1615 -4.3189 -3.9647 2.6178 2.8064 6.1086 6.3117 6.8514 7.1746 8.2395 8.5106 12.3793 12.6030 13.6551 13.8715 15.2935 15.4189 16.4435 16.6940 22.2295 22.3791 k = 0.5000-0.1897 0.4782 ( 1210 PWs) bands (ev): -66.1558 -66.1209 -53.9088 -53.8902 -44.1453 -44.1453 -22.2223 -22.1581 -4.3321 -3.9493 2.6341 2.8406 6.0881 6.3050 6.8238 7.1802 8.2230 8.5114 12.3087 12.5378 13.6737 13.8899 15.3098 15.4410 16.5185 16.7839 22.2055 22.3686 k = 0.5000-0.1815 0.4841 ( 1210 PWs) bands (ev): -66.1504 -66.1269 -53.9090 -53.8904 -44.1453 -44.1453 -22.2248 -22.1558 -4.3458 -3.9347 2.6518 2.8765 6.0654 6.2949 6.7942 7.1852 8.2063 8.5107 12.2385 12.4731 13.6910 13.9065 15.3271 15.4637 16.5949 16.8750 22.1791 22.3556 k = 0.5000-0.1732 0.4899 ( 1210 PWs) bands (ev): -66.1464 -66.1311 -53.9090 -53.8905 -44.1453 -44.1453 -22.2273 -22.1536 -4.3591 -3.9206 2.6710 2.9142 6.0415 6.2820 6.7644 7.1902 8.1903 8.5088 12.1696 12.4097 13.7075 13.9218 15.3455 15.4874 16.6727 16.9669 22.1520 22.3418 k = 0.5000-0.1650 0.4957 ( 1210 PWs) bands (ev): -66.1468 -66.1308 -53.9090 -53.8905 -44.1453 -44.1453 -22.2296 -22.1515 -4.3720 -3.9070 2.6916 2.9535 6.0165 6.2662 6.7350 7.1952 8.1752 8.5060 12.1024 12.3480 13.7232 13.9358 15.3650 15.5121 16.7510 17.0588 22.1244 22.3273 k = 0.5000-0.1567 0.5016 ( 1218 PWs) bands (ev): -66.2349 -66.2123 -53.9605 -53.9390 -44.1455 -44.1455 -22.2333 -22.1510 -4.3852 -3.8944 2.7130 2.9942 5.9893 6.2452 6.7051 7.1999 8.1607 8.5017 12.0367 12.2879 13.7378 13.9486 15.3842 15.5366 16.8285 17.1499 22.0950 22.3118 k = 0.5000-0.1485 0.5074 ( 1218 PWs) bands (ev): -66.2304 -66.2172 -53.9608 -53.9387 -44.1455 -44.1454 -22.2355 -22.1491 -4.3971 -3.8817 2.7359 3.0363 5.9623 6.2230 6.6775 7.2050 8.1476 8.4970 11.9739 12.2304 13.7520 13.9605 15.4052 15.5625 16.9060 17.2400 22.0670 22.2964 k = 0.5000-0.1402 0.5132 ( 1218 PWs) bands (ev): -66.2306 -66.2172 -53.9609 -53.9384 -44.1455 -44.1454 -22.2376 -22.1472 -4.4084 -3.8695 2.7598 3.0796 5.9344 6.1974 6.6515 7.2100 8.1356 8.4914 11.9136 12.1753 13.7654 13.9716 15.4266 15.5886 16.9823 17.3284 22.0392 22.2808 k = 0.5000-0.1320 0.5191 ( 1222 PWs) bands (ev): -66.2675 -66.2558 -53.9934 -53.9647 -44.1455 -44.1455 -22.2404 -22.1460 -4.4198 -3.8581 2.7842 3.1237 5.9055 6.1679 6.6265 7.2148 8.1246 8.4849 11.8558 12.1228 13.7780 13.9817 15.4477 15.6145 17.0561 17.4144 22.0106 22.2647 k = 0.5000-0.1237 0.5249 ( 1216 PWs) bands (ev): -66.2183 -66.1967 -53.9393 -53.9219 -44.1454 -44.1454 -22.2415 -22.1435 -4.4297 -3.8465 2.8098 3.1689 5.8777 6.1359 6.6052 7.2201 8.1156 8.4782 11.8018 12.0733 13.7905 13.9913 15.4699 15.6411 17.1288 17.4979 21.9847 22.2496 k = 0.5000-0.1155 0.5307 ( 1212 PWs) bands (ev): -66.2019 -66.1614 -53.8900 -53.8870 -44.1454 -44.1453 -22.2430 -22.1416 -4.4391 -3.8356 2.8357 3.2144 5.8493 6.1006 6.5856 7.2251 8.1077 8.4709 11.7509 12.0268 13.8022 14.0001 15.4917 15.6671 17.1986 17.5782 21.9595 22.2345 k = 0.5000-0.1072 0.5366 ( 1220 PWs) bands (ev): -66.2932 -66.2234 -53.9516 -53.9477 -44.1455 -44.1455 -22.2461 -22.1412 -4.4490 -3.8264 2.8605 3.2596 5.8191 6.0615 6.5668 7.2292 8.1005 8.4624 11.7018 11.9828 13.8124 14.0079 15.5121 15.6916 17.2638 17.6544 21.9327 22.2190 k = 0.5000-0.0990 0.5424 ( 1220 PWs) bands (ev): -66.2872 -66.2306 -53.9521 -53.9484 -44.1455 -44.1455 -22.2477 -22.1399 -4.4575 -3.8172 2.8858 3.3047 5.7900 6.0216 6.5514 7.2336 8.0949 8.4541 11.6569 11.9423 13.8224 14.0152 15.5329 15.7157 17.3265 17.7269 21.9086 22.2046 k = 0.5000-0.0907 0.5482 ( 1220 PWs) bands (ev): -66.2810 -66.2377 -53.9526 -53.9489 -44.1455 -44.1455 -22.2493 -22.1386 -4.4653 -3.8086 2.9107 3.3493 5.7616 5.9802 6.5380 7.2376 8.0905 8.4456 11.6154 11.9049 13.8317 14.0219 15.5529 15.7388 17.3852 17.7950 21.8859 22.1909 k = 0.5000-0.0825 0.5541 ( 1220 PWs) bands (ev): -66.2748 -66.2445 -53.9529 -53.9492 -44.1455 -44.1455 -22.2507 -22.1374 -4.4725 -3.8008 2.9348 3.3927 5.7344 5.9381 6.5264 7.2413 8.0872 8.4370 11.5773 11.8707 13.8403 14.0280 15.5720 15.7607 17.4398 17.8583 21.8647 22.1779 k = 0.5000-0.0742 0.5599 ( 1216 PWs) bands (ev): -66.2403 -66.1981 -53.9287 -53.9226 -44.1454 -44.1454 -22.2513 -22.1357 -4.4787 -3.7933 2.9584 3.4350 5.7091 5.8960 6.5172 7.2450 8.0853 8.4286 11.5432 11.8399 13.8483 14.0336 15.5903 15.7816 17.4904 17.9167 21.8455 22.1662 k = 0.5000-0.0660 0.5657 ( 1216 PWs) bands (ev): -66.2341 -66.2051 -53.9290 -53.9228 -44.1454 -44.1454 -22.2524 -22.1347 -4.4846 -3.7868 2.9802 3.4748 5.6855 5.8544 6.5087 7.2480 8.0841 8.4203 11.5122 11.8122 13.8554 14.0385 15.6070 15.8004 17.5359 17.9696 21.8277 22.1552 k = 0.5000-0.0577 0.5715 ( 1224 PWs) bands (ev): -66.3335 -66.2687 -53.9956 -53.9669 -44.1455 -44.1455 -22.2547 -22.1352 -4.4905 -3.7818 2.9994 3.5118 5.6642 5.8138 6.5000 7.2502 8.0834 8.4120 11.4841 11.7874 13.8613 14.0426 15.6207 15.8166 17.5750 18.0168 21.8105 22.1447 k = 0.5000-0.0495 0.5774 ( 1220 PWs) bands (ev): -66.2998 -66.2437 -53.9595 -53.9258 -44.1455 -44.1455 -22.2552 -22.1340 -4.4943 -3.7766 3.0180 3.5460 5.6462 5.7759 6.4952 7.2525 8.0838 8.4047 11.4610 11.7664 13.8671 14.0464 15.6345 15.8319 17.6112 18.0584 21.7978 22.1364 k = 0.5000-0.0412 0.5832 ( 1220 PWs) bands (ev): -66.2939 -66.2508 -53.9599 -53.9260 -44.1455 -44.1455 -22.2559 -22.1334 -4.4981 -3.7724 3.0339 3.5762 5.6316 5.7406 6.4904 7.2544 8.0843 8.3980 11.4409 11.7485 13.8718 14.0495 15.6462 15.8450 17.6414 18.0938 21.7858 22.1289 k = 0.5000-0.0330 0.5890 ( 1220 PWs) bands (ev): -66.2880 -66.2575 -53.9603 -53.9262 -44.1455 -44.1455 -22.2566 -22.1329 -4.5013 -3.7689 3.0474 3.6019 5.6209 5.7088 6.4865 7.2560 8.0851 8.3922 11.4244 11.7338 13.8757 14.0521 15.6559 15.8558 17.6664 18.1230 21.7759 22.1227 k = 0.5000-0.0247 0.5949 ( 1220 PWs) bands (ev): -66.2825 -66.2636 -53.9604 -53.9262 -44.1455 -44.1455 -22.2570 -22.1325 -4.5037 -3.7662 3.0582 3.6226 5.6145 5.6810 6.4836 7.2571 8.0859 8.3874 11.4116 11.7225 13.8787 14.0541 15.6636 15.8643 17.6859 18.1459 21.7681 22.1178 k = 0.5000-0.0165 0.6007 ( 1220 PWs) bands (ev): -66.2789 -66.2675 -53.9605 -53.9261 -44.1455 -44.1455 -22.2574 -22.1322 -4.5055 -3.7643 3.0660 3.6378 5.6127 5.6577 6.4815 7.2580 8.0866 8.3839 11.4025 11.7143 13.8809 14.0555 15.6691 15.8704 17.6999 18.1623 21.7626 22.1143 k = 0.5000-0.0082 0.6065 ( 1218 PWs) bands (ev): -66.2585 -66.2506 -53.9413 -53.9140 -44.1455 -44.1454 -22.2573 -22.1317 -4.5064 -3.7631 3.0710 3.6472 5.6156 5.6395 6.4810 7.2586 8.0872 8.3818 11.3972 11.7096 13.8823 14.0564 15.6728 15.8743 17.7089 18.1722 21.7596 22.1123 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -66.2462 -66.2391 -53.9187 -53.8924 -44.1454 -44.1454 -22.2572 -22.1315 -4.5066 -3.7624 3.0730 3.6505 5.6205 5.6295 6.4807 7.2591 8.0874 8.3813 11.3957 11.7081 13.8829 14.0568 15.6740 15.8757 17.7119 18.1756 21.7589 22.1117 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -66.2462 -66.2391 -53.9187 -53.8924 -44.1454 -44.1454 -22.2572 -22.1315 -4.5066 -3.7624 3.0730 3.6505 5.6205 5.6295 6.4807 7.2591 8.0874 8.3813 11.3957 11.7081 13.8829 14.0568 15.6740 15.8757 17.7119 18.1756 21.7589 22.1117 k = 0.4950 0.0087 0.6124 ( 1217 PWs) bands (ev): -66.2555 -66.2423 -53.9269 -53.8941 -44.1454 -44.1454 -22.2567 -22.1318 -4.5032 -3.7619 3.0854 3.6499 5.6249 5.6399 6.4642 7.2571 8.0773 8.3734 11.3863 11.7073 13.8754 14.0531 15.6705 15.8850 17.7005 18.1643 21.8097 22.1431 k = 0.4900 0.0173 0.6124 ( 1221 PWs) bands (ev): -66.2807 -66.2764 -53.9670 -53.9385 -44.1454 -44.1454 -22.2564 -22.1322 -4.5000 -3.7624 3.0972 3.6472 5.6241 5.6535 6.4455 7.2524 8.0715 8.3700 11.3803 11.7103 13.8626 14.0444 15.6720 15.8986 17.6845 18.1482 21.8470 22.1592 k = 0.4850 0.0260 0.6124 ( 1221 PWs) bands (ev): -66.2871 -66.2700 -53.9667 -53.9384 -44.1454 -44.1453 -22.2554 -22.1324 -4.4960 -3.7632 3.1098 3.6434 5.6204 5.6685 6.4254 7.2455 8.0704 8.3710 11.3790 11.7175 13.8450 14.0309 15.6789 15.9170 17.6650 18.1273 21.8726 22.1612 k = 0.4800 0.0346 0.6124 ( 1223 PWs) bands (ev): -66.3039 -66.2785 -53.9838 -53.9636 -44.1454 -44.1454 -22.2545 -22.1326 -4.4922 -3.7648 3.1220 3.6379 5.6145 5.6847 6.4031 7.2362 8.0735 8.3754 11.3814 11.7286 13.8217 14.0124 15.6909 15.9396 17.6414 18.1018 21.8848 22.1500 k = 0.4750 0.0433 0.6124 ( 1223 PWs) bands (ev): -66.3118 -66.2703 -53.9833 -53.9634 -44.1454 -44.1454 -22.2533 -22.1328 -4.4878 -3.7669 3.1345 3.6311 5.6068 5.7020 6.3796 7.2248 8.0808 8.3829 11.3886 11.7438 13.7931 13.9888 15.7081 15.9666 17.6144 18.0720 21.8857 22.1281 k = 0.4700 0.0520 0.6124 ( 1223 PWs) bands (ev): -66.3196 -66.2620 -53.9826 -53.9631 -44.1455 -44.1455 -22.2519 -22.1329 -4.4832 -3.7696 3.1467 3.6229 5.5977 5.7206 6.3547 7.2111 8.0919 8.3928 11.4002 11.7629 13.7589 13.9604 15.7303 15.9973 17.5842 18.0381 21.8760 22.0976 k = 0.4650 0.0606 0.6124 ( 1223 PWs) bands (ev): -66.3272 -66.2536 -53.9818 -53.9628 -44.1455 -44.1455 -22.2505 -22.1330 -4.4785 -3.7727 3.1588 3.6135 5.5879 5.7404 6.3285 7.1953 8.1063 8.4045 11.4165 11.7861 13.7191 13.9272 15.7570 16.0316 17.5509 18.0005 21.8575 22.0605 k = 0.4600 0.0693 0.6124 ( 1223 PWs) bands (ev): -66.3348 -66.2451 -53.9809 -53.9623 -44.1456 -44.1456 -22.2490 -22.1331 -4.4736 -3.7763 3.1707 3.6029 5.5778 5.7613 6.3014 7.1773 8.1234 8.4178 11.4375 11.8131 13.6742 13.8895 15.7880 16.0690 17.5150 17.9593 21.8322 22.0189 k = 0.4550 0.0779 0.6124 ( 1215 PWs) bands (ev): -66.2527 -66.2030 -53.9033 -53.8998 -44.1456 -44.1456 -22.2465 -22.1321 -4.4680 -3.7797 3.1830 3.5916 5.5681 5.7835 6.2764 7.1575 8.1430 8.4326 11.4639 11.8445 13.6247 13.8479 15.8233 16.1098 17.4786 17.9153 21.8030 21.9746 k = 0.4500 0.0866 0.6124 ( 1217 PWs) bands (ev): -66.2661 -66.2151 -53.9171 -53.9133 -44.1457 -44.1457 -22.2452 -22.1325 -4.4632 -3.7840 3.1941 3.5789 5.5586 5.8062 6.2484 7.1352 8.1640 8.4477 11.4940 11.8792 13.5700 13.8019 15.8611 16.1523 17.4383 17.8682 21.7692 21.9285 k = 0.4450 0.0953 0.6124 ( 1217 PWs) bands (ev): -66.2738 -66.2067 -53.9166 -53.9128 -44.1458 -44.1458 -22.2435 -22.1327 -4.4583 -3.7884 3.2052 3.5655 5.5503 5.8289 6.2212 7.1109 8.1862 8.4633 11.5291 11.9176 13.5111 13.7522 15.9018 16.1969 17.3965 17.8186 21.7337 21.8820 k = 0.4400 0.1039 0.6124 ( 1213 PWs) bands (ev): -66.2357 -66.1758 -53.8895 -53.8722 -44.1459 -44.1459 -22.2413 -22.1323 -4.4529 -3.7927 3.2163 3.5517 5.5436 5.8510 6.1968 7.0849 8.2092 8.4794 11.5693 11.9597 13.4485 13.6993 15.9451 16.2435 17.3543 17.7670 21.6981 21.8361 k = 0.4350 0.1126 0.6124 ( 1213 PWs) bands (ev): -66.2433 -66.1674 -53.8891 -53.8715 -44.1460 -44.1460 -22.2397 -22.1325 -4.4481 -3.7973 3.2270 3.5371 5.5385 5.8706 6.1747 7.0566 8.2321 8.4952 11.6135 12.0051 13.3821 13.6431 15.9899 16.2910 17.3106 17.7135 21.6622 21.7915 k = 0.4300 0.1212 0.6124 ( 1211 PWs) bands (ev): -66.2229 -66.1741 -53.8750 -53.8618 -44.1461 -44.1461 -22.2381 -22.1325 -4.4436 -3.8018 3.2377 3.5222 5.5354 5.8861 6.1587 7.0267 8.2548 8.5108 11.6621 12.0536 13.3128 13.5842 16.0358 16.3397 17.2666 17.6585 21.6276 21.7488 k = 0.4250 0.1299 0.6124 ( 1216 PWs) bands (ev): -66.2429 -66.2162 -53.9065 -53.8836 -44.1463 -44.1463 -22.2372 -22.1332 -4.4393 -3.8066 3.2476 3.5068 5.5338 5.8940 6.1502 6.9948 8.2765 8.5257 11.7143 12.1049 13.2404 13.5226 16.0822 16.3888 17.2221 17.6023 21.5943 21.7084 k = 0.4200 0.1386 0.6124 ( 1212 PWs) bands (ev): -66.1915 -66.1684 -53.8734 -53.8627 -44.1463 -44.1463 -22.2349 -22.1327 -4.4345 -3.8108 3.2582 3.4915 5.5354 5.8937 6.1530 6.9619 8.2974 8.5402 11.7713 12.1595 13.1661 13.4591 16.1302 16.4386 17.1792 17.5455 21.5639 21.6710 k = 0.4150 0.1472 0.6124 ( 1212 PWs) bands (ev): -66.1993 -66.1603 -53.8728 -53.8625 -44.1464 -44.1464 -22.2335 -22.1329 -4.4305 -3.8150 3.2684 3.4760 5.5392 5.8836 6.1650 6.9279 8.3167 8.5536 11.8317 12.2161 13.0896 13.3938 16.1777 16.4877 17.1368 17.4880 21.5357 21.6367 k = 0.4100 0.1559 0.6124 ( 1220 PWs) bands (ev): -66.2321 -66.2251 -53.9451 -53.9231 -44.1466 -44.1466 -22.2331 -22.1339 -4.4272 -3.8196 3.2782 3.4602 5.5434 5.8661 6.1846 6.8929 8.3340 8.5658 11.8943 12.2743 13.0111 13.3267 16.2237 16.5357 17.0958 17.4301 21.5098 21.6057 k = 0.4050 0.1645 0.6124 ( 1224 PWs) bands (ev): -66.2800 -66.2621 -53.9753 -53.9620 -44.1467 -44.1467 -22.2328 -22.1346 -4.4248 -3.8232 3.2885 3.4447 5.5511 5.8438 6.2094 6.8580 8.3496 8.5767 11.9607 12.3338 12.9319 13.2593 16.2688 16.5820 17.0583 17.3723 21.4869 21.5784 k = 0.4000 0.1732 0.6124 ( 1224 PWs) bands (ev): -66.2789 -66.2633 -53.9751 -53.9621 -44.1468 -44.1468 -22.2318 -22.1348 -4.4218 -3.8264 3.2991 3.4297 5.5614 5.8200 6.2372 6.8242 8.3631 8.5863 12.0302 12.3938 12.8532 13.1919 16.3126 16.6251 17.0263 17.3153 21.4678 21.5550 k = 0.3950 0.1819 0.6124 ( 1222 PWs) bands (ev): -66.2675 -66.2499 -53.9640 -53.9477 -44.1468 -44.1468 -22.2308 -22.1348 -4.4193 -3.8289 3.3101 3.4151 5.5735 5.7964 6.2653 6.7923 8.3745 8.5945 12.1019 12.4521 12.7763 13.1256 16.3534 16.6625 17.0026 17.2593 21.4523 21.5358 k = 0.3900 0.1905 0.6124 ( 1224 PWs) bands (ev): -66.2803 -66.2631 -53.9797 -53.9532 -44.1469 -44.1469 -22.2304 -22.1351 -4.4174 -3.8311 3.3211 3.4009 5.5857 5.7734 6.2913 6.7637 8.3833 8.6009 12.1745 12.5032 12.7048 13.0621 16.3893 16.6908 16.9910 17.2049 21.4399 21.5206 k = 0.3850 0.1992 0.6124 ( 1224 PWs) bands (ev): -66.2852 -66.2579 -53.9793 -53.9533 -44.1470 -44.1469 -22.2299 -22.1352 -4.4160 -3.8326 3.3324 3.3874 5.5980 5.7535 6.3130 6.7405 8.3897 8.6056 12.2470 12.5287 12.6559 13.0052 16.4186 16.7078 16.9953 17.1533 21.4310 21.5097 k = 0.3800 0.2078 0.6124 ( 1220 PWs) bands (ev): -66.2471 -66.2118 -53.9434 -53.9250 -44.1469 -44.1469 -22.2289 -22.1345 -4.4145 -3.8334 3.3434 3.3755 5.6078 5.7404 6.3280 6.7252 8.3937 8.6085 12.3150 12.5014 12.6552 12.9622 16.4386 16.7154 17.0145 17.1073 21.4261 21.5031 k = 0.3750 0.2165 0.6124 ( 1214 PWs) bands (ev): -66.2015 -66.1636 -53.8839 -53.8790 -44.1468 -44.1468 -22.2282 -22.1337 -4.4137 -3.8332 3.3499 3.3692 5.6130 5.7363 6.3338 6.7198 8.3951 8.6096 12.3527 12.4718 12.6642 12.9454 16.4463 16.7175 17.0322 17.0816 21.4248 21.5010 k = 0.3750 0.2165 0.6124 ( 1214 PWs) bands (ev): -66.2015 -66.1636 -53.8839 -53.8790 -44.1468 -44.1468 -22.2282 -22.1337 -4.4137 -3.8332 3.3499 3.3692 5.6130 5.7363 6.3338 6.7198 8.3951 8.6096 12.3527 12.4718 12.6642 12.9454 16.4463 16.7175 17.0322 17.0816 21.4248 21.5010 k = 0.3699 0.2136 0.6041 ( 1214 PWs) bands (ev): -66.1972 -66.1686 -53.8846 -53.8787 -44.1472 -44.1472 -22.2273 -22.1316 -4.4200 -3.8291 3.4073 3.4186 5.5731 5.6725 6.2983 6.6673 8.4471 8.6443 12.3111 12.4316 12.6375 12.9393 16.4783 16.7531 17.0994 17.1449 21.2829 21.3465 k = 0.3649 0.2107 0.5958 ( 1218 PWs) bands (ev): -66.2273 -66.2067 -53.9166 -53.9082 -44.1477 -44.1476 -22.2268 -22.1299 -4.4265 -3.8263 3.4653 3.4671 5.5321 5.6068 6.2627 6.6121 8.5053 8.6846 12.2621 12.3845 12.6168 12.9398 16.5061 16.7849 17.1680 17.2083 21.1373 21.1899 k = 0.3598 0.2077 0.5875 ( 1218 PWs) bands (ev): -66.2227 -66.2116 -53.9171 -53.9078 -44.1481 -44.1481 -22.2254 -22.1276 -4.4324 -3.8243 3.5148 3.5242 5.4916 5.5411 6.2278 6.5549 8.5700 8.7307 12.2079 12.3322 12.6013 12.9457 16.5310 16.8142 17.2380 17.2727 20.9897 21.0320 k = 0.3547 0.2048 0.5793 ( 1218 PWs) bands (ev): -66.2181 -66.2162 -53.9175 -53.9072 -44.1486 -44.1486 -22.2236 -22.1253 -4.4381 -3.8234 3.5612 3.5833 5.4509 5.4755 6.1931 6.4960 8.6411 8.7826 12.1494 12.2756 12.5891 12.9553 16.5527 16.8408 17.3094 17.3381 20.8406 20.8733 k = 0.3497 0.2019 0.5710 ( 1218 PWs) bands (ev): -66.2208 -66.2132 -53.9177 -53.9064 -44.1492 -44.1492 -22.2216 -22.1229 -4.4437 -3.8237 3.6059 3.6426 5.4102 5.4105 6.1587 6.4359 8.7186 8.8402 12.0878 12.2157 12.5785 12.9669 16.5717 16.8655 17.3819 17.4043 20.6903 20.7143 k = 0.3446 0.1990 0.5627 ( 1218 PWs) bands (ev): -66.2251 -66.2082 -53.9177 -53.9056 -44.1499 -44.1498 -22.2192 -22.1204 -4.4493 -3.8251 3.6482 3.7018 5.3470 5.3695 6.1246 6.3750 8.8023 8.9034 12.0240 12.1535 12.5685 12.9792 16.5883 16.8887 17.4555 17.4715 20.5396 20.5554 k = 0.3395 0.1960 0.5544 ( 1220 PWs) bands (ev): -66.2373 -66.2363 -53.9261 -53.9054 -44.1507 -44.1506 -22.2171 -22.1180 -4.4553 -3.8279 3.6882 3.7604 5.2854 5.3288 6.0907 6.3138 8.8921 8.9720 11.9586 12.0896 12.5584 12.9908 16.6030 16.9114 17.5299 17.5396 20.3885 20.3967 k = 0.3345 0.1931 0.5462 ( 1220 PWs) bands (ev): -66.2418 -66.2314 -53.9262 -53.9046 -44.1514 -44.1514 -22.2142 -22.1153 -4.4608 -3.8317 3.7245 3.8181 5.2270 5.2891 6.0572 6.2526 8.9880 9.0463 11.8926 12.0248 12.5467 13.0012 16.6173 16.9336 17.6052 17.6086 20.2376 20.2385 k = 0.3294 0.1902 0.5379 ( 1220 PWs) bands (ev): -66.2462 -66.2263 -53.9262 -53.9036 -44.1523 -44.1522 -22.2109 -22.1126 -4.4664 -3.8367 3.7569 3.8746 5.1722 5.2502 6.0241 6.1920 9.0898 9.1259 11.8262 11.9593 12.5333 13.0091 16.6315 16.9562 17.6785 17.6810 20.0810 20.0871 k = 0.3243 0.1872 0.5296 ( 1216 PWs) bands (ev): -66.1857 -66.1812 -53.8900 -53.8632 -44.1532 -44.1531 -22.2065 -22.1087 -4.4715 -3.8429 3.7863 3.9294 5.1223 5.2129 5.9916 6.1322 9.1973 9.2109 11.7599 11.8938 12.5192 13.0139 16.6472 16.9806 17.7495 17.7574 19.9244 19.9373 k = 0.3193 0.1843 0.5213 ( 1212 PWs) bands (ev): -66.1652 -66.1584 -53.8400 -53.8328 -44.1542 -44.1541 -22.2023 -22.1053 -4.4773 -3.8501 3.8095 3.9818 5.0775 5.1780 5.9595 6.0736 9.3008 9.3103 11.6940 11.8285 12.5014 13.0156 16.6640 17.0058 17.8212 17.8340 19.7689 19.7882 k = 0.3142 0.1814 0.5131 ( 1216 PWs) bands (ev): -66.2069 -66.2004 -53.8673 -53.8612 -44.1553 -44.1552 -22.1988 -22.1026 -4.4837 -3.8592 3.8261 4.0307 5.0380 5.1440 5.9274 6.0161 9.3955 9.4284 11.6282 11.7631 12.4798 13.0115 16.6824 17.0326 17.8924 17.9102 19.6145 19.6397 k = 0.3091 0.1785 0.5048 ( 1216 PWs) bands (ev): -66.2049 -66.2018 -53.8674 -53.8604 -44.1564 -44.1563 -22.1942 -22.0993 -4.4898 -3.8693 3.8369 4.0759 5.0055 5.1135 5.8962 5.9603 9.4950 9.5516 11.5635 11.6986 12.4555 13.0028 16.7048 17.0622 17.9641 17.9864 19.4616 19.4925 k = 0.3041 0.1755 0.4965 ( 1212 PWs) bands (ev): -66.1796 -66.1734 -53.8344 -53.8282 -44.1576 -44.1575 -22.1889 -22.0954 -4.4960 -3.8804 3.8417 4.1165 4.9801 5.0877 5.8658 5.9065 9.5991 9.6797 11.5003 11.6353 12.4284 12.9897 16.7311 17.0947 18.0362 18.0622 19.3104 19.3467 k = 0.2990 0.1726 0.4882 ( 1212 PWs) bands (ev): -66.1839 -66.1681 -53.8333 -53.8281 -44.1589 -44.1588 -22.1836 -22.0918 -4.5026 -3.8931 3.8396 4.1511 4.9613 5.0660 5.8359 5.8546 9.7074 9.8119 11.4381 11.5728 12.3978 12.9703 16.7617 17.1303 18.1075 18.1369 19.1615 19.2023 k = 0.2939 0.1697 0.4800 ( 1212 PWs) bands (ev): -66.2051 -66.2033 -53.8411 -53.8322 -44.1603 -44.1602 -22.1786 -22.0883 -4.5104 -3.9070 3.8308 4.1788 4.9494 5.0502 5.8046 5.8063 9.8194 9.9481 11.3775 11.5115 12.3641 12.9458 16.7969 17.1691 18.1784 18.2095 19.0156 19.0596 k = 0.2889 0.1668 0.4717 ( 1212 PWs) bands (ev): -66.2077 -66.2000 -53.8400 -53.8320 -44.1618 -44.1617 -22.1727 -22.0844 -4.5177 -3.9224 3.8170 4.1990 4.9437 5.0409 5.7569 5.7777 9.9353 10.0874 11.3189 11.4519 12.3278 12.9155 16.8374 17.2116 18.2477 18.2785 18.8747 18.9197 k = 0.2838 0.1638 0.4634 ( 1212 PWs) bands (ev): -66.2118 -66.1947 -53.8388 -53.8317 -44.1634 -44.1632 -22.1664 -22.0803 -4.5253 -3.9391 3.7986 4.2113 4.9433 5.0385 5.7115 5.7499 10.0545 10.2295 11.2628 11.3940 12.2889 12.8801 16.8833 17.2575 18.3142 18.3384 18.7440 18.7838 k = 0.2787 0.1609 0.4551 ( 1214 PWs) bands (ev): -66.2458 -66.2241 -53.8404 -53.8400 -44.1652 -44.1651 -22.1607 -22.0763 -4.5336 -3.9571 3.7759 4.2155 4.9475 5.0428 5.6683 5.7227 10.1762 10.3729 11.2098 11.3379 12.2473 12.8398 16.9338 17.3069 18.3706 18.3725 18.6423 18.6571 k = 0.2736 0.1580 0.4469 ( 1213 PWs) bands (ev): -66.2325 -66.2099 -53.8312 -53.8289 -44.1669 -44.1668 -22.1536 -22.0716 -4.5419 -3.9764 3.7513 4.2123 4.9553 5.0537 5.6278 5.6965 10.3008 10.5163 11.1615 11.2840 12.2049 12.7954 16.9902 17.3598 18.3312 18.3954 18.5674 18.6138 k = 0.2686 0.1551 0.4386 ( 1213 PWs) bands (ev): -66.2365 -66.2044 -53.8306 -53.8274 -44.1687 -44.1686 -22.1464 -22.0670 -4.5509 -3.9970 3.7242 4.2024 4.9657 5.0697 5.5898 5.6711 10.4271 10.6556 11.1211 11.2324 12.1608 12.7473 17.0515 17.4156 18.2284 18.3231 18.5740 18.6503 k = 0.2635 0.1521 0.4303 ( 1217 PWs) bands (ev): -66.2706 -66.2341 -53.8595 -53.8575 -44.1707 -44.1705 -22.1395 -22.0626 -4.5606 -4.0192 3.6958 4.1867 4.9775 5.0894 5.5545 5.6465 10.5544 10.7797 11.0988 11.1833 12.1156 12.6958 17.1172 17.4735 18.1061 18.2058 18.6264 18.7083 k = 0.2584 0.1492 0.4220 ( 1211 PWs) bands (ev): -66.1790 -66.1711 -53.8293 -53.8149 -44.1723 -44.1721 -22.1311 -22.0556 -4.5700 -4.0421 3.6693 4.1676 4.9906 5.1116 5.5228 5.6230 10.6821 10.8591 11.1247 11.1375 12.0723 12.6433 17.1885 17.5330 17.9817 18.0820 18.6880 18.7726 k = 0.2534 0.1463 0.4138 ( 1211 PWs) bands (ev): -66.1832 -66.1658 -53.8280 -53.8145 -44.1743 -44.1741 -22.1230 -22.0504 -4.5805 -4.0665 3.6412 4.1451 5.0038 5.1339 5.4946 5.6005 10.8075 10.8723 11.0960 11.2175 12.0288 12.5891 17.2630 17.5884 17.8635 17.9581 18.7504 18.8384 k = 0.2483 0.1434 0.4055 ( 1211 PWs) bands (ev): -66.1872 -66.1603 -53.8267 -53.8141 -44.1765 -44.1762 -22.1147 -22.0450 -4.5916 -4.0921 3.6141 4.1207 5.0167 5.1544 5.4710 5.5789 10.8518 10.9230 11.0659 11.3434 11.9883 12.5349 17.3411 17.6160 17.7775 17.8364 18.8123 18.9039 k = 0.2432 0.1404 0.3972 ( 1211 PWs) bands (ev): -66.1910 -66.1546 -53.8251 -53.8135 -44.1786 -44.1784 -22.1062 -22.0395 -4.6033 -4.1188 3.5883 4.0953 5.0285 5.1712 5.4532 5.5583 10.8215 10.9764 11.0980 11.4744 11.9544 12.4819 17.4220 17.5555 17.7180 17.7845 18.8730 18.9686 k = 0.2382 0.1375 0.3889 ( 1219 PWs) bands (ev): -66.2817 -66.2788 -53.8782 -53.8734 -44.1812 -44.1810 -22.0993 -22.0354 -4.6173 -4.1470 3.5632 4.0693 5.0383 5.1813 5.4421 5.5384 10.7884 10.9559 11.2006 11.5926 11.9359 12.4311 17.4506 17.5028 17.6043 17.8404 18.9316 19.0315 k = 0.2331 0.1346 0.3807 ( 1219 PWs) bands (ev): -66.2831 -66.2765 -53.8769 -53.8730 -44.1836 -44.1833 -22.0902 -22.0295 -4.6302 -4.1760 3.5414 4.0439 5.0470 5.1846 5.4393 5.5199 10.7567 10.9264 11.3109 11.6727 11.9572 12.3856 17.3411 17.4881 17.5940 17.9075 18.9886 19.0929 k = 0.2280 0.1317 0.3724 ( 1219 PWs) bands (ev): -66.2872 -66.2712 -53.8754 -53.8725 -44.1859 -44.1857 -22.0810 -22.0234 -4.6438 -4.2061 3.5221 4.0195 5.0537 5.1803 5.4437 5.5022 10.7266 10.8974 11.4145 11.6950 12.0351 12.3475 17.2344 17.3843 17.6792 17.9776 19.0433 19.1522 k = 0.2230 0.1287 0.3641 ( 1229 PWs) bands (ev): -66.3644 -66.3482 -53.9625 -53.9383 -44.1885 -44.1883 -22.0730 -22.0182 -4.6586 -4.2376 3.5047 3.9955 5.0570 5.1693 5.4533 5.4851 10.6978 10.8705 11.5051 11.6810 12.1454 12.3191 17.1331 17.2845 17.7652 18.0477 19.0946 19.2087 k = 0.2179 0.1258 0.3558 ( 1227 PWs) bands (ev): -66.3301 -66.3170 -53.9491 -53.9308 -44.1908 -44.1906 -22.0627 -22.0112 -4.6733 -4.2695 3.4913 3.9740 5.0593 5.1544 5.4664 5.4691 10.6727 10.8466 11.5796 11.6562 12.2645 12.3063 17.0391 17.1913 17.8525 18.1183 19.1441 19.2631 k = 0.2128 0.1229 0.3476 ( 1227 PWs) bands (ev): -66.3342 -66.3117 -53.9476 -53.9302 -44.1934 -44.1931 -22.0529 -22.0045 -4.6889 -4.3024 3.4803 3.9544 5.0590 5.1365 5.4536 5.4807 10.6504 10.8256 11.6280 11.6328 12.3111 12.3810 16.9533 17.1052 17.9386 18.1872 19.1905 19.3145 k = 0.2078 0.1200 0.3393 ( 1227 PWs) bands (ev): -66.3381 -66.3062 -53.9459 -53.9294 -44.1960 -44.1957 -22.0430 -21.9978 -4.7051 -4.3360 3.4723 3.9370 5.0565 5.1169 5.4384 5.4948 10.6311 10.8078 11.6000 11.6635 12.3340 12.4905 16.8772 17.0272 18.0229 18.2536 19.2337 19.3628 k = 0.2027 0.1170 0.3310 ( 1235 PWs) bands (ev): -66.4184 -66.4050 -54.0003 -53.9867 -44.1988 -44.1985 -22.0347 -21.9920 -4.7229 -4.3707 3.4666 3.9215 5.0510 5.0957 5.4230 5.5074 10.6142 10.7929 11.5731 11.6732 12.3705 12.5896 16.8117 16.9577 18.1037 18.3163 19.2731 19.4076 k = 0.1976 0.1141 0.3227 ( 1235 PWs) bands (ev): -66.4226 -66.3997 -53.9988 -53.9861 -44.2015 -44.2012 -22.0245 -21.9849 -4.7405 -4.4058 3.4650 3.9090 5.0443 5.0744 5.4077 5.5183 10.6012 10.7815 11.5496 11.6696 12.4160 12.6765 16.7585 16.8985 18.1811 18.3753 19.3096 19.4489 k = 0.1926 0.1112 0.3145 ( 1231 PWs) bands (ev): -66.3774 -66.3630 -53.9645 -53.9459 -44.2042 -44.2039 -22.0138 -21.9770 -4.7584 -4.4412 3.4670 3.8993 5.0361 5.0532 5.3922 5.5268 10.5918 10.7739 11.5295 11.6573 12.4635 12.7494 16.7186 16.8500 18.2541 18.4298 19.3432 19.4865 k = 0.1875 0.1083 0.3062 ( 1233 PWs) bands (ev): -66.3995 -66.3929 -53.9821 -53.9659 -44.2069 -44.2066 -22.0039 -21.9700 -4.7776 -4.4774 3.4715 3.8921 5.0256 5.0314 5.3759 5.5325 10.5852 10.7691 11.5122 11.6394 12.5064 12.8061 16.6922 16.8126 18.3207 18.4784 19.3725 19.5198 k = 0.1824 0.1053 0.2979 ( 1233 PWs) bands (ev): -66.4035 -66.3876 -53.9806 -53.9654 -44.2097 -44.2094 -21.9935 -21.9626 -4.7969 -4.5140 3.4795 3.8878 5.0099 5.0141 5.3588 5.5352 10.5821 10.7677 11.4985 11.6204 12.5424 12.8461 16.6801 16.7871 18.3804 18.5210 19.3981 19.5487 k = 0.1774 0.1024 0.2896 ( 1229 PWs) bands (ev): -66.3788 -66.3571 -53.9546 -53.9306 -44.2125 -44.2122 -21.9826 -21.9546 -4.8167 -4.5508 3.4908 3.8865 4.9888 5.0015 5.3409 5.5349 10.5826 10.7699 11.4884 11.6019 12.5685 12.8689 16.6823 16.7736 18.4332 18.5577 19.4203 19.5730 k = 0.1723 0.0995 0.2814 ( 1229 PWs) bands (ev): -66.3826 -66.3515 -53.9530 -53.9300 -44.2153 -44.2150 -21.9721 -21.9469 -4.8372 -4.5880 3.5051 3.8880 4.9675 4.9878 5.3219 5.5314 10.5862 10.7751 11.4818 11.5846 12.5827 12.8742 16.6978 16.7720 18.4771 18.5876 19.4379 19.5922 k = 0.1672 0.0966 0.2731 ( 1239 PWs) bands (ev): -66.4674 -66.4572 -54.0401 -54.0095 -44.2183 -44.2180 -21.9634 -21.9404 -4.8588 -4.6256 3.5219 3.8920 4.9458 4.9725 5.3012 5.5246 10.5919 10.7831 11.4780 11.5687 12.5835 12.8625 16.7251 16.7807 18.5121 18.6107 19.4502 19.6061 k = 0.1622 0.0936 0.2648 ( 1235 PWs) bands (ev): -66.4219 -66.4139 -53.9995 -53.9654 -44.2211 -44.2208 -21.9525 -21.9318 -4.8800 -4.6627 3.5428 3.8996 4.9252 4.9576 5.2803 5.5149 10.6023 10.7951 11.4788 11.5567 12.5728 12.8353 16.7640 16.8012 18.5397 18.6283 19.4588 19.6148 k = 0.1571 0.0907 0.2565 ( 1239 PWs) bands (ev): -66.4626 -66.4623 -54.0202 -53.9968 -44.2240 -44.2237 -21.9430 -21.9246 -4.9020 -4.7001 3.5659 3.9097 4.9045 4.9417 5.2578 5.5021 10.6154 10.8096 11.4818 11.5473 12.5489 12.7934 16.8117 16.8304 18.5589 18.6395 19.4606 19.6173 k = 0.1520 0.0878 0.2483 ( 1239 PWs) bands (ev): -66.4667 -66.4568 -54.0193 -53.9967 -44.2268 -44.2265 -21.9327 -21.9167 -4.9241 -4.7373 3.5921 3.9229 4.8843 4.9256 5.2345 5.4865 10.6319 10.8273 11.4884 11.5414 12.5134 12.7386 16.8668 16.8685 18.5710 18.6452 19.4570 19.6140 k = 0.1470 0.0848 0.2400 ( 1239 PWs) bands (ev): -66.4706 -66.4512 -54.0182 -53.9965 -44.2296 -44.2293 -21.9224 -21.9089 -4.9465 -4.7743 3.6211 3.9388 4.8643 4.9091 5.2103 5.4683 10.6515 10.8478 11.4979 11.5386 12.4670 12.6725 16.9134 16.9274 18.5764 18.6458 19.4473 19.6045 k = 0.1419 0.0819 0.2317 ( 1241 PWs) bands (ev): -66.4845 -66.4679 -54.0439 -54.0170 -44.2324 -44.2321 -21.9127 -21.9012 -4.9692 -4.8110 3.6526 3.9575 4.8446 4.8923 5.1852 5.4476 10.6736 10.8708 11.5099 11.5386 12.4107 12.5967 16.9635 16.9916 18.5758 18.6415 19.4312 19.5886 k = 0.1368 0.0790 0.2234 ( 1241 PWs) bands (ev): -66.4882 -66.4620 -54.0428 -54.0168 -44.2351 -44.2348 -21.9027 -21.8934 -4.9920 -4.8472 3.6867 3.9788 4.8254 4.8755 5.1596 5.4247 10.6988 10.8965 11.5243 11.5416 12.3460 12.5129 17.0178 17.0581 18.5701 18.6329 19.4088 19.5662 k = 0.1318 0.0761 0.2152 ( 1241 PWs) bands (ev): -66.4918 -66.4560 -54.0416 -54.0165 -44.2379 -44.2376 -21.8929 -21.8856 -5.0148 -4.8829 3.7230 4.0026 4.8065 4.8588 5.1335 5.3998 10.7267 10.9245 11.5406 11.5471 12.2742 12.4228 17.0750 17.1255 18.5600 18.6204 19.3800 19.5375 k = 0.1267 0.0731 0.2069 ( 1229 PWs) bands (ev): -66.3458 -66.3192 -53.9615 -53.9507 -44.2403 -44.2400 -21.8817 -21.8748 -5.0372 -4.9177 3.7622 4.0290 4.7888 4.8426 5.1078 5.3732 10.7584 10.9550 11.5557 11.5589 12.1974 12.3280 17.1349 17.1943 18.5470 18.6051 19.3457 19.5025 k = 0.1216 0.0702 0.1986 ( 1233 PWs) bands (ev): -66.3881 -66.3858 -53.9937 -53.9879 -44.2430 -44.2427 -21.8733 -21.8680 -5.0604 -4.9522 3.8024 4.0572 4.7706 4.8257 5.0812 5.3449 10.7904 10.9864 11.5639 11.5775 12.1159 12.2297 17.1936 17.2605 18.5292 18.5855 19.3048 19.4612 k = 0.1166 0.0673 0.1903 ( 1237 PWs) bands (ev): -66.4208 -66.4180 -54.0311 -54.0167 -44.2456 -44.2454 -21.8647 -21.8609 -5.0833 -4.9860 3.8444 4.0874 4.7528 4.8091 5.0545 5.3154 10.8242 11.0192 11.5723 11.5959 12.0331 12.1301 17.2525 17.3253 18.5094 18.5634 19.2581 19.4138 k = 0.1115 0.0644 0.1821 ( 1237 PWs) bands (ev): -66.4249 -66.4127 -54.0305 -54.0169 -44.2481 -44.2479 -21.8558 -21.8535 -5.1058 -5.0188 3.8881 4.1197 4.7359 4.7932 5.0283 5.2850 10.8601 11.0529 11.5786 11.6124 11.9522 12.0320 17.3113 17.3886 18.4877 18.5391 19.2064 19.3608 k = 0.1064 0.0614 0.1738 ( 1233 PWs) bands (ev): -66.3616 -66.3560 -54.0067 -54.0015 -44.2504 -44.2502 -21.8462 -21.8449 -5.1279 -5.0505 3.9331 4.1535 4.7198 4.7779 5.0029 5.2539 10.8976 11.0868 11.5782 11.6230 11.8788 11.9404 17.3694 17.4505 18.4646 18.5133 19.1502 19.3026 k = 0.1014 0.0585 0.1655 ( 1233 PWs) bands (ev): -66.3657 -66.3508 -54.0060 -54.0016 -44.2528 -44.2526 -21.8378 -21.8378 -5.1499 -5.0814 3.9789 4.1886 4.7042 4.7630 4.9777 5.2224 10.9353 11.1193 11.5631 11.6174 11.8221 11.8657 17.4256 17.5096 18.4401 18.4858 19.0897 19.2395 k = 0.0963 0.0556 0.1572 ( 1241 PWs) bands (ev): -66.4587 -66.4584 -54.0531 -54.0521 -44.2553 -44.2551 -21.8321 -21.8318 -5.1716 -5.1113 4.0249 4.2243 4.6890 4.7484 4.9528 5.1906 10.9718 11.1477 11.5262 11.5808 11.7912 11.8240 17.4785 17.5660 18.4146 18.4570 19.0250 19.1720 k = 0.0912 0.0527 0.1490 ( 1241 PWs) bands (ev): -66.4632 -66.4535 -54.0533 -54.0515 -44.2576 -44.2573 -21.8253 -21.8240 -5.1926 -5.1399 4.0714 4.2609 4.6752 4.7350 4.9294 5.1589 11.0076 11.1686 11.4747 11.5138 11.7851 11.8167 17.5312 17.6209 18.3891 18.4278 18.9581 19.1011 k = 0.0861 0.0497 0.1407 ( 1239 PWs) bands (ev): -66.4178 -66.3828 -54.0486 -54.0360 -44.2596 -44.2594 -21.8176 -21.8157 -5.2130 -5.1672 4.1178 4.2974 4.6627 4.7225 4.9077 5.1275 11.0387 11.1720 11.4274 11.4346 11.7940 11.8287 17.5823 17.6739 18.3640 18.3990 18.8893 19.0273 k = 0.0811 0.0468 0.1324 ( 1235 PWs) bands (ev): -66.3726 -66.3295 -54.0207 -54.0097 -44.2616 -44.2614 -21.8104 -21.8079 -5.2327 -5.1933 4.1635 4.3336 4.6519 4.7116 4.8868 5.0967 11.0597 11.1447 11.3602 11.4043 11.8112 11.8489 17.6312 17.7248 18.3391 18.3698 18.8195 18.9515 k = 0.0760 0.0439 0.1241 ( 1235 PWs) bands (ev): -66.3683 -66.3347 -54.0206 -54.0103 -44.2635 -44.2633 -21.8043 -21.8013 -5.2518 -5.2181 4.2077 4.3684 4.6429 4.7021 4.8672 5.0666 11.0561 11.0874 11.3087 11.4080 11.8330 11.8726 17.6775 17.7731 18.3144 18.3409 18.7493 18.8743 k = 0.0709 0.0410 0.1159 ( 1231 PWs) bands (ev): -66.3263 -66.2741 -53.9858 -53.9784 -44.2653 -44.2652 -21.7976 -21.7942 -5.2701 -5.2414 4.2501 4.4009 4.6369 4.6949 4.8493 5.0375 11.0141 11.0165 11.2944 11.4270 11.8576 11.8982 17.7216 17.8192 18.2907 18.3132 18.6800 18.7967 k = 0.0659 0.0380 0.1076 ( 1237 PWs) bands (ev): -66.4273 -66.3346 -54.0417 -54.0381 -44.2672 -44.2670 -21.7932 -21.7898 -5.2876 -5.2634 4.2894 4.4290 4.6342 4.6895 4.8327 5.0093 10.9341 10.9496 11.3080 11.4514 11.8836 11.9243 17.7614 17.8621 18.2666 18.2855 18.6125 18.7195 k = 0.0608 0.0351 0.0993 ( 1243 PWs) bands (ev): -66.5089 -66.3932 -54.0966 -54.0887 -44.2691 -44.2690 -21.7889 -21.7857 -5.3041 -5.2840 4.3248 4.4516 4.6368 4.6873 4.8178 4.9824 10.8536 10.8724 11.3341 11.4773 11.9106 11.9504 17.7982 17.9020 18.2435 18.2592 18.5483 18.6438 k = 0.0557 0.0322 0.0910 ( 1243 PWs) bands (ev): -66.5055 -66.3994 -54.0973 -54.0901 -44.2707 -44.2705 -21.7840 -21.7807 -5.3195 -5.3030 4.3560 4.4678 4.6457 4.6890 4.8048 4.9573 10.7750 10.7935 11.3658 11.5032 11.9382 11.9761 17.8328 17.9389 18.2210 18.2349 18.4890 18.5707 k = 0.0507 0.0293 0.0828 ( 1243 PWs) bands (ev): -66.5020 -66.4055 -54.0980 -54.0914 -44.2721 -44.2719 -21.7795 -21.7761 -5.3339 -5.3204 4.3820 4.4771 4.6603 4.6944 4.7939 4.9339 10.6998 10.7167 11.3987 11.5276 11.9657 12.0011 17.8638 17.9717 18.1982 18.2123 18.4364 18.5015 k = 0.0456 0.0263 0.0745 ( 1243 PWs) bands (ev): -66.4984 -66.4114 -54.0986 -54.0927 -44.2733 -44.2732 -21.7753 -21.7719 -5.3471 -5.3362 4.4025 4.4808 4.6786 4.7032 4.7855 4.9125 10.6290 10.6438 11.4312 11.5499 11.9927 12.0250 17.8908 17.9994 18.1742 18.1916 18.3922 18.4378 k = 0.0405 0.0234 0.0662 ( 1243 PWs) bands (ev): -66.4947 -66.4173 -54.0990 -54.0938 -44.2745 -44.2744 -21.7714 -21.7682 -5.3590 -5.3504 4.4178 4.4807 4.6984 4.7140 4.7802 4.8934 10.5635 10.5762 11.4624 11.5697 12.0187 12.0474 17.9136 18.0209 18.1484 18.1723 18.3578 18.3818 k = 0.0355 0.0205 0.0579 ( 1243 PWs) bands (ev): -66.4908 -66.4230 -54.0994 -54.0948 -44.2755 -44.2754 -21.7680 -21.7650 -5.3698 -5.3630 4.4286 4.4785 4.7174 4.7244 4.7794 4.8770 10.5040 10.5147 11.4916 11.5866 12.0431 12.0681 17.9322 18.0352 18.1213 18.1530 18.3333 18.3366 k = 0.0304 0.0176 0.0497 ( 1243 PWs) bands (ev): -66.4868 -66.4286 -54.0997 -54.0958 -44.2764 -44.2763 -21.7649 -21.7622 -5.3791 -5.3740 4.4360 4.4750 4.7316 4.7336 4.7846 4.8639 10.4512 10.4600 11.5184 11.6006 12.0655 12.0866 17.9469 18.0420 18.0943 18.1314 18.3054 18.3176 k = 0.0253 0.0146 0.0414 ( 1243 PWs) bands (ev): -66.4826 -66.4341 -54.0999 -54.0966 -44.2772 -44.2771 -21.7622 -21.7599 -5.3872 -5.3833 4.4409 4.4710 4.7351 4.7454 4.7950 4.8548 10.4057 10.4127 11.5425 11.6114 12.0855 12.1028 17.9580 18.0425 18.0697 18.1060 18.2888 18.3084 k = 0.0203 0.0117 0.0331 ( 1243 PWs) bands (ev): -66.4783 -66.4395 -54.1000 -54.0974 -44.2778 -44.2777 -21.7600 -21.7581 -5.3937 -5.3909 4.4444 4.4670 4.7366 4.7521 4.8076 4.8497 10.3678 10.3732 11.5637 11.6191 12.1027 12.1163 17.9662 18.0385 18.0493 18.0789 18.2834 18.3036 k = 0.0152 0.0088 0.0248 ( 1243 PWs) bands (ev): -66.4739 -66.4448 -54.1000 -54.0980 -44.2783 -44.2782 -21.7582 -21.7567 -5.3989 -5.3969 4.4469 4.4631 4.7379 4.7539 4.8200 4.8480 10.3381 10.3420 11.5819 11.6236 12.1168 12.1268 17.9722 18.0311 18.0346 18.0542 18.2844 18.3012 k = 0.0101 0.0059 0.0166 ( 1243 PWs) bands (ev): -66.4693 -66.4499 -54.0999 -54.0986 -44.2786 -44.2786 -21.7568 -21.7558 -5.4025 -5.4013 4.4491 4.4596 4.7397 4.7523 4.8306 4.8476 10.3168 10.3193 11.5970 11.6248 12.1275 12.1341 17.9772 18.0188 18.0261 18.0375 18.2880 18.2997 k = 0.0051 0.0029 0.0083 ( 1243 PWs) bands (ev): -66.4647 -66.4550 -54.0997 -54.0991 -44.2788 -44.2788 -21.7559 -21.7554 -5.4046 -5.4040 4.4513 4.4564 4.7423 4.7491 4.8387 4.8468 10.3041 10.3054 11.6088 11.6227 12.1346 12.1379 17.9829 18.0037 18.0232 18.0290 18.2921 18.2980 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -66.4599 -66.4599 -54.0994 -54.0994 -44.2789 -44.2789 -21.7554 -21.7554 -5.4051 -5.4051 4.4537 4.4537 4.7455 4.7455 4.8440 4.8440 10.3003 10.3003 11.6174 11.6174 12.1381 12.1381 17.9913 17.9913 18.0245 18.0245 18.2955 18.2955 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -66.4599 -66.4599 -54.0994 -54.0994 -44.2789 -44.2789 -21.7554 -21.7554 -5.4051 -5.4051 4.4537 4.4537 4.7455 4.7455 4.8440 4.8440 10.3003 10.3003 11.6174 11.6174 12.1381 12.1381 17.9913 17.9913 18.0245 18.0245 18.2955 18.2955 k = 0.0083 0.0048 0.0034 ( 1243 PWs) bands (ev): -66.4678 -66.4519 -54.0995 -54.0993 -44.2788 -44.2788 -21.7560 -21.7552 -5.4048 -5.4039 4.4515 4.4537 4.7391 4.7505 4.8382 4.8512 10.3033 10.3054 11.6138 11.6195 12.1340 12.1394 17.9866 17.9956 18.0211 18.0304 18.2922 18.3018 k = 0.0167 0.0096 0.0068 ( 1243 PWs) bands (ev): -66.4756 -66.4437 -54.0996 -54.0990 -44.2786 -44.2786 -21.7572 -21.7555 -5.4032 -5.4012 4.4468 4.4519 4.7317 4.7538 4.8339 4.8598 10.3144 10.3185 11.6086 11.6199 12.1273 12.1380 17.9786 17.9989 18.0229 18.0387 18.2921 18.3107 k = 0.0250 0.0144 0.0102 ( 1243 PWs) bands (ev): -66.4834 -66.4355 -54.0995 -54.0987 -44.2783 -44.2782 -21.7588 -21.7563 -5.4001 -5.3972 4.4391 4.4486 4.7237 4.7552 4.8311 4.8697 10.3334 10.3395 11.6020 11.6188 12.1181 12.1339 17.9655 17.9981 18.0321 18.0516 18.2962 18.3225 k = 0.0333 0.0192 0.0136 ( 1243 PWs) bands (ev): -66.4910 -66.4272 -54.0994 -54.0984 -44.2778 -44.2777 -21.7609 -21.7576 -5.3956 -5.3917 4.4278 4.4438 4.7157 4.7548 4.8299 4.8808 10.3601 10.3682 11.5942 11.6161 12.1064 12.1271 17.9473 17.9908 18.0480 18.0708 18.3049 18.3371 k = 0.0417 0.0241 0.0170 ( 1243 PWs) bands (ev): -66.4985 -66.4188 -54.0993 -54.0979 -44.2773 -44.2771 -21.7635 -21.7594 -5.3898 -5.3848 4.4127 4.4376 4.7083 4.7525 4.8303 4.8932 10.3942 10.4042 11.5853 11.6121 12.0926 12.1179 17.9246 17.9769 18.0700 18.0955 18.3190 18.3548 k = 0.0500 0.0289 0.0204 ( 1243 PWs) bands (ev): -66.5059 -66.4103 -54.0991 -54.0974 -44.2766 -44.2764 -21.7665 -21.7617 -5.3826 -5.3765 4.3933 4.4301 4.7020 4.7486 4.8325 4.9069 10.4353 10.4471 11.5757 11.6068 12.0767 12.1065 17.8979 17.9566 18.0973 18.1250 18.3386 18.3754 k = 0.0583 0.0337 0.0238 ( 1243 PWs) bands (ev): -66.5132 -66.4017 -54.0988 -54.0969 -44.2757 -44.2755 -21.7700 -21.7644 -5.3741 -5.3668 4.3697 4.4211 4.6971 4.7433 4.8363 4.9218 10.4829 10.4964 11.5657 11.6005 12.0592 12.0929 17.8673 17.9305 18.1294 18.1583 18.3636 18.3990 k = 0.0667 0.0385 0.0272 ( 1243 PWs) bands (ev): -66.5203 -66.3930 -54.0984 -54.0962 -44.2748 -44.2745 -21.7739 -21.7676 -5.3643 -5.3558 4.3420 4.4106 4.6936 4.7370 4.8417 4.9379 10.5365 10.5515 11.5555 11.5935 12.0403 12.0776 17.8335 17.8994 18.1658 18.1945 18.3938 18.4251 k = 0.0750 0.0433 0.0306 ( 1243 PWs) bands (ev): -66.5274 -66.3842 -54.0980 -54.0955 -44.2737 -44.2734 -21.7783 -21.7712 -5.3533 -5.3435 4.3106 4.3986 4.6916 4.7301 4.8488 4.9552 10.5953 10.6117 11.5459 11.5861 12.0204 12.0607 17.7967 17.8639 18.2057 18.2327 18.4289 18.4536 k = 0.0833 0.0481 0.0340 ( 1242 PWs) bands (ev): -66.5232 -66.3732 -54.0933 -54.0847 -44.2724 -44.2722 -21.7830 -21.7751 -5.3410 -5.3299 4.2761 4.3851 4.6908 4.7228 4.8575 4.9735 10.6586 10.6760 11.5373 11.5788 11.9998 12.0427 17.7580 17.8248 18.2485 18.2717 18.4687 18.4841 k = 0.0917 0.0529 0.0374 ( 1242 PWs) bands (ev): -66.5301 -66.3644 -54.0928 -54.0839 -44.2711 -44.2709 -21.7882 -21.7796 -5.3277 -5.3151 4.2387 4.3697 4.6910 4.7156 4.8676 4.9928 10.7254 10.7434 11.5306 11.5721 11.9788 12.0238 17.7172 17.7827 18.2931 18.3108 18.5126 18.5162 k = 0.1000 0.0577 0.0408 ( 1242 PWs) bands (ev): -66.5368 -66.3554 -54.0922 -54.0831 -44.2697 -44.2694 -21.7937 -21.7845 -5.3132 -5.2991 4.1992 4.3528 4.6921 4.7087 4.8792 5.0130 10.7945 10.8123 11.5269 11.5667 11.9579 12.0044 17.6753 17.7383 18.3384 18.3488 18.5499 18.5603 k = 0.1083 0.0625 0.0442 ( 1239 PWs) bands (ev): -66.5142 -66.3401 -54.0623 -54.0517 -44.2681 -44.2678 -21.7995 -21.7894 -5.2977 -5.2819 4.1581 4.3344 4.6939 4.7025 4.8922 5.0341 10.8648 10.8812 11.5280 11.5639 11.9376 11.9851 17.6332 17.6923 18.3829 18.3852 18.5855 18.6110 k = 0.1167 0.0674 0.0476 ( 1236 PWs) bands (ev): -66.4858 -66.3225 -54.0468 -54.0236 -44.2664 -44.2661 -21.8057 -21.7945 -5.2811 -5.2637 4.1158 4.3146 4.6962 4.6970 4.9066 5.0559 10.9343 10.9474 11.5353 11.5645 11.9182 11.9661 17.5918 17.6453 18.4189 18.4247 18.6229 18.6642 k = 0.1250 0.0722 0.0510 ( 1242 PWs) bands (ev): -66.5073 -66.3764 -54.1026 -54.0601 -44.2648 -44.2644 -21.8134 -21.8008 -5.2637 -5.2446 4.0720 4.2931 4.6921 4.6988 4.9220 5.0783 11.0003 11.0074 11.5509 11.5699 11.9000 11.9478 17.5501 17.5967 18.4489 18.4617 18.6622 18.7187 k = 0.1333 0.0770 0.0544 ( 1236 PWs) bands (ev): -66.4454 -66.3465 -54.0600 -54.0098 -44.2628 -44.2625 -21.8200 -21.8061 -5.2453 -5.2244 4.0287 4.2711 4.6885 4.7018 4.9387 5.1014 11.0597 11.0614 11.5786 11.5831 11.8840 11.9311 17.5106 17.5491 18.4757 18.4929 18.7046 18.7739 k = 0.1417 0.0818 0.0578 ( 1242 PWs) bands (ev): -66.4673 -66.4041 -54.1187 -54.0395 -44.2610 -44.2606 -21.8285 -21.8131 -5.2262 -5.2036 3.9842 4.2478 4.6854 4.7046 4.9563 5.1249 11.0999 11.1132 11.6049 11.6188 11.8705 11.9162 17.4722 17.5009 18.4973 18.5157 18.7485 18.8286 k = 0.1500 0.0866 0.0612 ( 1236 PWs) bands (ev): -66.4127 -66.3679 -54.0536 -53.9865 -44.2589 -44.2585 -21.8355 -21.8193 -5.2063 -5.1817 3.9414 4.2245 4.6835 4.7079 4.9750 5.1489 11.1303 11.1554 11.6366 11.6714 11.8613 11.9048 17.4367 17.4548 18.5148 18.5309 18.7943 18.8820 k = 0.1583 0.0914 0.0646 ( 1230 PWs) bands (ev): -66.3469 -66.3274 -54.0101 -53.9485 -44.2567 -44.2563 -21.8427 -21.8255 -5.1857 -5.1590 3.8992 4.2009 4.6823 4.7110 4.9945 5.1731 11.1507 11.1865 11.6759 11.7322 11.8583 11.8991 17.4044 17.4099 18.5266 18.5373 18.8400 18.9330 k = 0.1667 0.0962 0.0680 ( 1230 PWs) bands (ev): -66.3544 -66.3195 -54.0111 -53.9490 -44.2546 -44.2541 -21.8507 -21.8332 -5.1646 -5.1358 3.8578 4.1770 4.6818 4.7138 5.0148 5.1975 11.1627 11.2072 11.7163 11.7905 11.8664 11.9070 17.3666 17.3748 18.5316 18.5337 18.8841 18.9807 k = 0.1750 0.1010 0.0714 ( 1230 PWs) bands (ev): -66.3618 -66.3114 -54.0120 -53.9494 -44.2524 -44.2519 -21.8589 -21.8412 -5.1429 -5.1120 3.8176 4.1534 4.6818 4.7164 5.0357 5.2220 11.1694 11.2203 11.7479 11.8258 11.8934 11.9467 17.3251 17.3488 18.5208 18.5300 18.9256 19.0241 k = 0.1833 0.1058 0.0748 ( 1233 PWs) bands (ev): -66.3475 -66.3411 -54.0448 -53.9939 -44.2500 -44.2496 -21.8677 -21.8491 -5.1209 -5.0880 3.7784 4.1300 4.6823 4.7187 5.0570 5.2464 11.1720 11.2279 11.7660 11.8375 11.9410 12.0167 17.2853 17.3268 18.4991 18.5217 18.9628 19.0625 k = 0.1917 0.1107 0.0782 ( 1239 PWs) bands (ev): -66.4133 -66.4029 -54.0726 -54.0388 -44.2478 -44.2473 -21.8774 -21.8585 -5.0986 -5.0635 3.7410 4.1071 4.6831 4.7206 5.0789 5.2705 11.1728 11.2322 11.7763 11.8426 12.0012 12.0982 17.2476 17.3083 18.4667 18.5051 18.9945 19.0947 k = 0.2000 0.1155 0.0816 ( 1239 PWs) bands (ev): -66.4108 -66.4058 -54.0738 -54.0395 -44.2454 -44.2449 -21.8860 -21.8670 -5.0759 -5.0385 3.7058 4.0855 4.6846 4.7223 5.1013 5.2946 11.1733 11.2355 11.7848 11.8481 12.0667 12.1831 17.2119 17.2935 18.4256 18.4824 19.0209 19.1204 k = 0.2083 0.1203 0.0851 ( 1239 PWs) bands (ev): -66.4187 -66.3981 -54.0749 -54.0402 -44.2430 -44.2425 -21.8948 -21.8758 -5.0529 -5.0134 3.6727 4.0648 4.6865 4.7237 5.1239 5.3184 11.1737 11.2383 11.7942 11.8561 12.1332 12.2682 17.1776 17.2816 18.3756 18.4528 19.0403 19.1389 k = 0.2167 0.1251 0.0885 ( 1233 PWs) bands (ev): -66.3715 -66.3582 -54.0429 -53.9899 -44.2404 -44.2399 -21.9033 -21.8835 -5.0295 -4.9879 3.6419 4.0455 4.6887 4.7249 5.1470 5.3418 11.1749 11.2421 11.8061 11.8673 12.1985 12.3518 17.1441 17.2721 18.3193 18.4170 19.0525 19.1495 k = 0.2250 0.1299 0.0919 ( 1233 PWs) bands (ev): -66.3662 -66.3639 -54.0441 -53.9907 -44.2379 -44.2374 -21.9122 -21.8924 -5.0062 -4.9625 3.6134 4.0271 4.6911 4.7256 5.1699 5.3647 11.1766 11.2460 11.8204 11.8821 12.2609 12.4327 17.1104 17.2621 18.2544 18.3749 19.0560 19.1519 k = 0.2333 0.1347 0.0953 ( 1233 PWs) bands (ev): -66.3740 -66.3562 -54.0452 -53.9914 -44.2354 -44.2348 -21.9211 -21.9015 -4.9830 -4.9372 3.5873 4.0101 4.6938 4.7258 5.1929 5.3870 11.1797 11.2513 11.8379 11.9007 12.3196 12.5100 17.0754 17.2498 18.1847 18.3278 19.0511 19.1456 k = 0.2417 0.1395 0.0987 ( 1227 PWs) bands (ev): -66.3090 -66.2974 -53.9909 -53.9526 -44.2325 -44.2320 -21.9291 -21.9095 -4.9596 -4.9118 3.5641 3.9946 4.6970 4.7262 5.2159 5.4086 11.1848 11.2589 11.8588 11.9235 12.3743 12.5832 17.0377 17.2322 18.1148 18.2783 19.0382 19.1307 k = 0.2500 0.1443 0.1021 ( 1227 PWs) bands (ev): -66.3168 -66.2898 -53.9919 -53.9532 -44.2300 -44.2294 -21.9380 -21.9187 -4.9365 -4.8868 3.5431 3.9803 4.7001 4.7257 5.2387 5.4294 11.1912 11.2677 11.8832 11.9501 12.4240 12.6516 16.9952 17.2050 18.0438 18.2244 19.0173 19.1070 k = 0.2583 0.1491 0.1055 ( 1227 PWs) bands (ev): -66.3245 -66.2820 -53.9928 -53.9537 -44.2274 -44.2269 -21.9469 -21.9279 -4.9136 -4.8621 3.5249 3.9672 4.7033 4.7249 5.2612 5.4495 11.1996 11.2786 11.9110 11.9807 12.4689 12.7148 16.9463 17.1644 17.9765 18.1686 18.9902 19.0746 k = 0.2667 0.1540 0.1089 ( 1233 PWs) bands (ev): -66.3911 -66.3630 -54.0103 -53.9928 -44.2251 -44.2246 -21.9570 -21.9384 -4.8912 -4.8381 3.5090 3.9550 4.7063 4.7235 5.2831 5.4685 11.2098 11.2911 11.9421 12.0152 12.5087 12.7725 16.8890 17.1071 17.9136 18.1104 18.9578 19.0336 k = 0.2750 0.1588 0.1123 ( 1233 PWs) bands (ev): -66.3989 -66.3553 -54.0111 -53.9932 -44.2226 -44.2221 -21.9657 -21.9476 -4.8688 -4.8142 3.4962 3.9446 4.7097 4.7221 5.3048 5.4867 11.2227 11.3063 11.9770 12.0536 12.5441 12.8248 16.8227 17.0323 17.8564 18.0523 18.9230 18.9846 k = 0.2833 0.1636 0.1157 ( 1221 PWs) bands (ev): -66.2898 -66.2700 -53.9110 -53.9080 -44.2199 -44.2194 -21.9731 -21.9545 -4.8461 -4.7905 3.4869 3.9363 4.7137 4.7210 5.3264 5.5040 11.2389 11.3246 12.0156 12.0962 12.5760 12.8718 16.7467 16.9417 17.8040 17.9943 18.8861 18.9283 k = 0.2917 0.1684 0.1191 ( 1227 PWs) bands (ev): -66.3439 -66.2930 -53.9691 -53.9587 -44.2175 -44.2170 -21.9827 -21.9637 -4.8246 -4.7682 3.4784 3.9279 4.7172 4.7190 5.3471 5.5201 11.2556 11.3435 12.0570 12.1420 12.6030 12.9130 16.6601 16.8369 17.7460 17.9316 18.8447 18.8642 k = 0.3000 0.1732 0.1225 ( 1227 PWs) bands (ev): -66.3368 -66.3013 -53.9706 -53.9597 -44.2151 -44.2145 -21.9910 -21.9726 -4.8034 -4.7461 3.4737 3.9210 4.7170 4.7210 5.3672 5.5353 11.2758 11.3647 12.1017 12.1914 12.6267 12.9490 16.5649 16.7224 17.6826 17.8650 18.7936 18.7977 k = 0.3083 0.1780 0.1259 ( 1233 PWs) bands (ev): -66.4062 -66.3672 -54.0114 -54.0056 -44.2127 -44.2122 -22.0003 -21.9822 -4.7830 -4.7250 3.4714 3.9147 4.7145 4.7246 5.3865 5.5492 11.2979 11.3871 12.1493 12.2440 12.6474 12.9800 16.4615 16.6009 17.6110 17.7920 18.7165 18.7423 k = 0.3167 0.1828 0.1293 ( 1233 PWs) bands (ev): -66.3990 -66.3754 -54.0123 -54.0069 -44.2104 -44.2099 -22.0082 -21.9908 -4.7629 -4.7045 3.4719 3.9097 4.7123 4.7286 5.4053 5.5623 11.3229 11.4116 12.1998 12.2997 12.6662 13.0063 16.3521 16.4755 17.5318 17.7140 18.6339 18.6783 k = 0.3250 0.1876 0.1327 ( 1236 PWs) bands (ev): -66.4249 -66.3905 -54.0377 -54.0261 -44.2081 -44.2076 -22.0165 -21.9993 -4.7435 -4.6852 3.4738 3.9054 4.7101 4.7325 5.4233 5.5743 11.3499 11.4371 12.2527 12.3582 12.6837 13.0284 16.2378 16.3483 17.4448 17.6296 18.5462 18.6057 k = 0.3333 0.1925 0.1361 ( 1236 PWs) bands (ev): -66.4176 -66.3987 -54.0390 -54.0268 -44.2059 -44.2054 -22.0240 -22.0075 -4.7245 -4.6664 3.4790 3.9019 4.7081 4.7365 5.4405 5.5853 11.3793 11.4637 12.3079 12.4194 12.7009 13.0466 16.1208 16.2211 17.3513 17.5394 18.4542 18.5257 k = 0.3417 0.1973 0.1395 ( 1236 PWs) bands (ev): -66.4102 -66.4067 -54.0401 -54.0274 -44.2037 -44.2032 -22.0312 -22.0154 -4.7063 -4.6486 3.4865 3.8989 4.7061 4.7406 5.4570 5.5952 11.4106 11.4907 12.3648 12.4827 12.7186 13.0616 16.0023 16.0954 17.2526 17.4438 18.3586 18.4393 k = 0.3500 0.2021 0.1429 ( 1233 PWs) bands (ev): -66.3961 -66.3822 -54.0280 -53.9984 -44.2016 -44.2011 -22.0379 -22.0225 -4.6883 -4.6316 3.4962 3.8968 4.7045 4.7446 5.4728 5.6042 11.4436 11.5182 12.4232 12.5479 12.7381 13.0737 15.8839 15.9725 17.1503 17.3440 18.2601 18.3480 k = 0.3583 0.2069 0.1463 ( 1233 PWs) bands (ev): -66.3902 -66.3886 -54.0289 -53.9989 -44.1996 -44.1991 -22.0445 -22.0299 -4.6714 -4.6156 3.5077 3.8946 4.7031 4.7485 5.4877 5.6121 11.4778 11.5451 12.4817 12.6144 12.7599 13.0835 15.7667 15.8527 17.0450 17.2407 18.1593 18.2528 k = 0.3667 0.2117 0.1497 ( 1227 PWs) bands (ev): -66.3306 -66.3275 -53.9707 -53.9537 -44.1975 -44.1971 -22.0500 -22.0361 -4.6549 -4.6005 3.5214 3.8929 4.7024 4.7527 5.5019 5.6192 11.5132 11.5720 12.5399 12.6820 12.7857 13.0918 15.6522 15.7371 16.9394 17.1363 18.0573 18.1548 k = 0.3750 0.2165 0.1531 ( 1227 PWs) bands (ev): -66.3354 -66.3231 -53.9715 -53.9540 -44.1957 -44.1953 -22.0560 -22.0429 -4.6395 -4.5866 3.5361 3.8908 4.7017 4.7562 5.5152 5.6252 11.5487 11.5970 12.5963 12.7494 12.8162 13.0992 15.5411 15.6261 16.8323 17.0292 17.9544 18.0547 k = 0.3833 0.2213 0.1565 ( 1221 PWs) bands (ev): -66.2875 -66.2707 -53.9366 -53.9141 -44.1938 -44.1934 -22.0610 -22.0482 -4.6243 -4.5736 3.5526 3.8894 4.7018 4.7597 5.5278 5.6306 11.5844 11.6212 12.6509 12.8161 12.8532 13.1068 15.4345 15.5207 16.7273 16.9222 17.8520 17.9538 k = 0.3917 0.2261 0.1599 ( 1215 PWs) bands (ev): -66.2626 -66.2146 -53.9005 -53.8637 -44.1920 -44.1917 -22.0660 -22.0533 -4.6097 -4.5617 3.5702 3.8878 4.7023 4.7628 5.5396 5.6351 11.6194 11.6439 12.7021 12.8806 12.8963 13.1158 15.3333 15.4207 16.6239 16.8154 17.7505 17.8526 k = 0.4000 0.2309 0.1633 ( 1221 PWs) bands (ev): -66.3266 -66.2603 -53.9418 -53.9188 -44.1906 -44.1902 -22.0719 -22.0599 -4.5969 -4.5514 3.5873 3.8843 4.7029 4.7651 5.5505 5.6386 11.6522 11.6639 12.7488 12.9402 12.9451 13.1280 15.2377 15.3262 16.5217 16.7090 17.6504 17.7518 k = 0.4083 0.2358 0.1667 ( 1215 PWs) bands (ev): -66.2951 -66.2141 -53.8714 -53.8587 -44.1891 -44.1887 -22.0760 -22.0646 -4.5841 -4.5415 3.6068 3.8821 4.7046 4.7675 5.5609 5.6415 11.6835 11.6843 12.7935 12.9919 12.9988 13.1473 15.1492 15.2381 16.4243 16.6064 17.5534 17.6530 k = 0.4167 0.2406 0.1701 ( 1215 PWs) bands (ev): -66.2880 -66.2225 -53.8726 -53.8595 -44.1877 -44.1874 -22.0800 -22.0698 -4.5726 -4.5330 3.6258 3.8785 4.7065 4.7690 5.5705 5.6436 11.7006 11.7137 12.8358 13.0311 13.0551 13.1771 15.0679 15.1563 16.3310 16.5060 17.4600 17.5567 k = 0.4250 0.2454 0.1735 ( 1215 PWs) bands (ev): -66.2808 -66.2308 -53.8737 -53.8602 -44.1865 -44.1862 -22.0836 -22.0745 -4.5620 -4.5255 3.6450 3.8743 4.7090 4.7699 5.5793 5.6450 11.7162 11.7401 12.8767 13.0576 13.1124 13.2172 14.9944 15.0810 16.2435 16.4097 17.3714 17.4639 k = 0.4333 0.2502 0.1769 ( 1215 PWs) bands (ev): -66.2734 -66.2389 -53.8746 -53.8607 -44.1854 -44.1851 -22.0868 -22.0789 -4.5522 -4.5191 3.6642 3.8694 4.7120 4.7701 5.5875 5.6458 11.7305 11.7630 12.9163 13.0756 13.1690 13.2628 14.9289 15.0124 16.1629 16.3184 17.2885 17.3756 k = 0.4417 0.2550 0.1803 ( 1212 PWs) bands (ev): -66.2488 -66.2098 -53.8589 -53.8456 -44.1843 -44.1841 -22.0893 -22.0822 -4.5429 -4.5137 3.6836 3.8642 4.7156 4.7697 5.5952 5.6461 11.7439 11.7823 12.9546 13.0892 13.2237 13.3087 14.8720 14.9506 16.0909 16.2333 17.2127 17.2931 k = 0.4500 0.2598 0.1837 ( 1209 PWs) bands (ev): -66.2348 -66.1871 -53.8435 -53.8172 -44.1834 -44.1833 -22.0915 -22.0851 -4.5344 -4.5093 3.7025 3.8585 4.7197 4.7685 5.6023 5.6458 11.7566 11.7976 12.9907 13.1005 13.2750 13.3515 14.8236 14.8955 16.0277 16.1549 17.1449 17.2172 k = 0.4583 0.2646 0.1871 ( 1209 PWs) bands (ev): -66.2274 -66.1952 -53.8442 -53.8174 -44.1827 -44.1826 -22.0934 -22.0882 -4.5272 -4.5060 3.7205 3.8511 4.7241 4.7666 5.6087 5.6449 11.7681 11.8087 13.0236 13.1103 13.3221 13.3890 14.7839 14.8474 15.9741 16.0843 17.0863 17.1491 k = 0.4667 0.2694 0.1905 ( 1209 PWs) bands (ev): -66.2198 -66.2032 -53.8447 -53.8176 -44.1821 -44.1820 -22.0949 -22.0908 -4.5209 -4.5038 3.7379 3.8428 4.7288 4.7641 5.6146 5.6435 11.7788 11.8160 13.0529 13.1185 13.3638 13.4198 14.7529 14.8062 15.9313 16.0226 17.0379 17.0901 k = 0.4750 0.2742 0.1939 ( 1209 PWs) bands (ev): -66.2120 -66.2111 -53.8450 -53.8175 -44.1816 -44.1815 -22.0958 -22.0930 -4.5154 -4.5026 3.7545 3.8334 4.7338 4.7609 5.6199 5.6415 11.7888 11.8196 13.0779 13.1246 13.3992 13.4428 14.7307 14.7722 15.9002 15.9706 17.0008 17.0411 k = 0.4833 0.2791 0.1973 ( 1221 PWs) bands (ev): -66.3503 -66.3370 -53.9262 -53.9233 -44.1815 -44.1814 -22.0987 -22.0965 -4.5118 -4.5030 3.7690 3.8213 4.7377 4.7563 5.6244 5.6389 11.7968 11.8189 13.0975 13.1274 13.4270 13.4570 14.7170 14.7455 15.8794 15.9270 16.9754 17.0029 k = 0.4917 0.2839 0.2007 ( 1224 PWs) bands (ev): -66.3685 -66.3528 -53.9579 -53.9575 -44.1813 -44.1813 -22.0992 -22.0980 -4.5083 -4.5040 3.7831 3.8093 4.7425 4.7520 5.6286 5.6359 11.8048 11.8160 13.1123 13.1268 13.4474 13.4627 14.7119 14.7264 15.8726 15.8966 16.9630 16.9769 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -66.3607 -66.3607 -53.9578 -53.9578 -44.1812 -44.1812 -22.0988 -22.0988 -4.5057 -4.5057 3.7967 3.7967 4.7474 4.7474 5.6325 5.6325 11.8113 11.8113 13.1220 13.1220 13.4594 13.4594 14.7151 14.7151 15.8785 15.8785 16.9635 16.9635 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -66.3607 -66.3607 -53.9578 -53.9578 -44.1812 -44.1812 -22.0988 -22.0988 -4.5057 -4.5057 3.7967 3.7967 4.7474 4.7474 5.6325 5.6325 11.8113 11.8113 13.1220 13.1220 13.4594 13.4594 14.7151 14.7151 15.8785 15.8785 16.9635 16.9635 k = 0.5029 0.2803 0.2089 ( 1219 PWs) bands (ev): -66.3373 -66.3112 -53.9180 -53.9085 -44.1811 -44.1811 -22.1013 -22.0954 -4.5214 -4.4887 3.7715 3.8238 4.7299 4.7646 5.6260 5.6403 11.8031 11.8191 13.0956 13.1334 13.4349 13.4844 14.7141 14.7256 15.8724 15.8901 16.9611 16.9771 k = 0.5058 0.2719 0.2136 ( 1213 PWs) bands (ev): -66.2898 -66.2417 -53.8753 -53.8594 -44.1809 -44.1809 -22.1035 -22.0919 -4.5362 -4.4710 3.7466 3.8514 4.7119 4.7812 5.6207 5.6494 11.7939 11.8258 13.0567 13.1271 13.4141 13.5066 14.7228 14.7454 15.8707 15.9056 16.9696 17.0014 k = 0.5087 0.2635 0.2184 ( 1213 PWs) bands (ev): -66.2831 -66.2490 -53.8753 -53.8601 -44.1808 -44.1807 -22.1069 -22.0896 -4.5504 -4.4530 3.7214 3.8788 4.6929 4.7964 5.6164 5.6595 11.7831 11.8305 13.0065 13.1014 13.3986 13.5240 14.7417 14.7741 15.8724 15.9234 16.9884 17.0356 k = 0.5116 0.2551 0.2231 ( 1209 PWs) bands (ev): -66.2272 -66.1989 -53.8418 -53.8237 -44.1805 -44.1804 -22.1096 -22.0867 -4.5637 -4.4341 3.6969 3.9072 4.6737 4.8113 5.6134 5.6710 11.7715 11.8340 12.9467 13.0586 13.3886 13.5360 14.7709 14.8119 15.8787 15.9454 17.0174 17.0793 k = 0.5145 0.2467 0.2279 ( 1209 PWs) bands (ev): -66.2213 -66.2053 -53.8417 -53.8244 -44.1802 -44.1801 -22.1132 -22.0849 -4.5763 -4.4150 3.6721 3.9355 4.6535 4.8252 5.6115 5.6837 11.7583 11.8350 12.8782 13.0019 13.3811 13.5423 14.8106 14.8588 15.8881 15.9692 17.0552 17.1313 k = 0.5174 0.2383 0.2326 ( 1209 PWs) bands (ev): -66.2191 -66.2078 -53.8414 -53.8249 -44.1798 -44.1797 -22.1171 -22.0833 -4.5881 -4.3953 3.6474 3.9641 4.6329 4.8387 5.6108 5.6977 11.7435 11.8337 12.8021 12.9351 13.3742 13.5435 14.8606 14.9147 15.9010 15.9956 17.1010 17.1905 k = 0.5203 0.2299 0.2374 ( 1213 PWs) bands (ev): -66.2542 -66.2414 -53.8837 -53.8539 -44.1794 -44.1793 -22.1216 -22.0824 -4.5993 -4.3753 3.6222 3.9921 4.6117 4.8516 5.6115 5.7133 11.7266 11.8294 12.7196 12.8609 13.3666 13.5402 14.9206 14.9795 15.9163 16.0235 17.1534 17.2558 k = 0.5233 0.2215 0.2421 ( 1215 PWs) bands (ev): -66.2690 -66.2566 -53.8994 -53.8731 -44.1790 -44.1789 -22.1260 -22.0814 -4.6095 -4.3548 3.5972 4.0204 4.5909 4.8644 5.6137 5.7303 11.7073 11.8215 12.6322 12.7818 13.3578 13.5334 14.9903 15.0532 15.9349 16.0535 17.2114 17.3260 k = 0.5262 0.2131 0.2468 ( 1213 PWs) bands (ev): -66.2562 -66.2401 -53.8833 -53.8590 -44.1784 -44.1783 -22.1301 -22.0801 -4.6186 -4.3337 3.5725 4.0483 4.5710 4.8774 5.6174 5.7490 11.6853 11.8095 12.5417 12.7000 13.3481 13.5239 15.0692 15.1356 15.9565 16.0853 17.2739 17.3999 k = 0.5291 0.2048 0.2516 ( 1212 PWs) bands (ev): -66.2391 -66.2189 -53.8769 -53.8536 -44.1778 -44.1777 -22.1342 -22.0791 -4.6268 -4.3124 3.5474 4.0748 4.5522 4.8906 5.6228 5.7693 11.6592 11.7917 12.4499 12.6172 13.3373 13.5125 15.1567 15.2261 15.9805 16.1182 17.3393 17.4764 k = 0.5320 0.1964 0.2563 ( 1208 PWs) bands (ev): -66.2106 -66.1823 -53.8452 -53.8282 -44.1771 -44.1769 -22.1382 -22.0781 -4.6339 -4.2907 3.5225 4.0994 4.5358 4.9043 5.6297 5.7913 11.6279 11.7664 12.3598 12.5359 13.3258 13.5000 15.2526 15.3242 16.0068 16.1522 17.4068 17.5543 k = 0.5349 0.1880 0.2611 ( 1210 PWs) bands (ev): -66.2234 -66.1937 -53.8660 -53.8512 -44.1764 -44.1762 -22.1430 -22.0780 -4.6407 -4.2691 3.4961 4.1201 4.5226 4.9186 5.6383 5.8148 11.5889 11.7313 12.2734 12.4578 13.3136 13.4867 15.3560 15.4292 16.0348 16.1862 17.4746 17.6326 k = 0.5378 0.1796 0.2658 ( 1212 PWs) bands (ev): -66.2392 -66.2054 -53.8864 -53.8675 -44.1756 -44.1755 -22.1479 -22.0781 -4.6466 -4.2474 3.4692 4.1359 4.5145 4.9340 5.6486 5.8398 11.5411 11.6844 12.1943 12.3859 13.3012 13.4732 15.4666 15.5400 16.0650 16.2208 17.5421 17.7104 k = 0.5407 0.1712 0.2706 ( 1214 PWs) bands (ev): -66.2529 -66.2179 -53.9045 -53.8854 -44.1749 -44.1747 -22.1529 -22.0784 -4.6516 -4.2256 3.4417 4.1451 4.5131 4.9508 5.6607 5.8663 11.4828 11.6240 12.1249 12.3221 13.2889 13.4599 15.5836 15.6553 16.0978 16.2565 17.6083 17.7867 k = 0.5436 0.1628 0.2753 ( 1214 PWs) bands (ev): -66.2476 -66.2237 -53.9046 -53.8860 -44.1740 -44.1739 -22.1576 -22.0788 -4.6556 -4.2037 3.4140 4.1466 4.5200 4.9692 5.6746 5.8942 11.4128 11.5501 12.0667 12.2678 13.2770 13.4471 15.7059 15.7734 16.1342 16.2944 17.6724 17.8609 k = 0.5465 0.1544 0.2801 ( 1214 PWs) bands (ev): -66.2448 -66.2268 -53.9047 -53.8866 -44.1731 -44.1730 -22.1624 -22.0794 -4.6588 -4.1820 3.3856 4.1401 4.5353 4.9896 5.6902 5.9234 11.3310 11.4638 12.0192 12.2232 13.2656 13.4351 15.8297 15.8925 16.1754 16.3370 17.7337 17.9323 k = 0.5494 0.1460 0.2848 ( 1212 PWs) bands (ev): -66.2353 -66.2102 -53.8918 -53.8756 -44.1722 -44.1720 -22.1670 -22.0798 -4.6610 -4.1603 3.3572 4.1263 4.5584 5.0120 5.7076 5.9539 11.2386 11.3678 11.9813 12.1875 13.2550 13.4240 15.9444 16.0153 16.2226 16.3903 17.7915 18.0002 k = 0.5523 0.1376 0.2896 ( 1212 PWs) bands (ev): -66.2366 -66.2089 -53.8919 -53.8758 -44.1712 -44.1710 -22.1718 -22.0808 -4.6626 -4.1389 3.3278 4.1064 4.5879 5.0367 5.7267 5.9853 11.1372 11.2640 11.9506 12.1591 13.2448 13.4140 16.0340 16.1491 16.2723 16.4641 17.8449 18.0640 k = 0.5552 0.1292 0.2943 ( 1212 PWs) bands (ev): -66.2408 -66.2045 -53.8920 -53.8759 -44.1702 -44.1700 -22.1766 -22.0819 -4.6634 -4.1178 3.2980 4.0818 4.6227 5.0639 5.7475 6.0175 11.0288 11.1545 11.9259 12.1367 13.2353 13.4052 16.0971 16.2877 16.3228 16.5668 17.8936 18.1234 k = 0.5581 0.1208 0.2991 ( 1219 PWs) bands (ev): -66.2860 -66.2691 -53.9589 -53.9392 -44.1693 -44.1691 -22.1822 -22.0841 -4.6643 -4.0975 3.2666 4.0533 4.6608 5.0933 5.7696 6.0503 10.9154 11.0408 11.9053 12.1184 13.2262 13.3974 16.1412 16.3450 16.4525 16.6951 17.9368 18.1778 k = 0.5610 0.1124 0.3038 ( 1221 PWs) bands (ev): -66.3152 -66.2947 -53.9716 -53.9499 -44.1683 -44.1681 -22.1873 -22.0860 -4.6639 -4.0773 3.2360 4.0226 4.7029 5.1254 5.7934 6.0838 10.7986 10.9244 11.8889 12.1040 13.2178 13.3911 16.1747 16.3729 16.6110 16.8413 17.9751 18.2274 k = 0.5640 0.1041 0.3086 ( 1217 PWs) bands (ev): -66.2822 -66.2655 -53.9462 -53.9073 -44.1672 -44.1670 -22.1916 -22.0870 -4.6624 -4.0574 3.2060 3.9904 4.7480 5.1604 5.8189 6.1179 10.6800 10.8064 11.8764 12.0932 13.2107 13.3862 16.2020 16.3955 16.7759 16.9992 18.0088 18.2720 k = 0.5669 0.0957 0.3133 ( 1217 PWs) bands (ev): -66.2827 -66.2650 -53.9464 -53.9076 -44.1661 -44.1660 -22.1961 -22.0887 -4.6605 -4.0382 3.1753 3.9566 4.7955 5.1977 5.8458 6.1521 10.5601 10.6872 11.8660 12.0845 13.2037 13.3825 16.2239 16.4124 16.9453 17.1646 18.0366 18.3117 k = 0.5698 0.0873 0.3181 ( 1219 PWs) bands (ev): -66.3014 -66.2712 -53.9491 -53.9226 -44.1651 -44.1649 -22.2008 -22.0907 -4.6582 -4.0196 3.1444 3.9219 4.8448 5.2375 5.8739 6.1863 10.4398 10.5677 11.8580 12.0776 13.1971 13.3800 16.2414 16.4250 17.1184 17.3351 18.0590 18.3467 k = 0.5727 0.0789 0.3228 ( 1219 PWs) bands (ev): -66.3057 -66.2667 -53.9492 -53.9226 -44.1641 -44.1639 -22.2051 -22.0926 -4.6551 -4.0017 3.1140 3.8867 4.8961 5.2796 5.9032 6.2204 10.3200 10.4487 11.8522 12.0727 13.1910 13.3786 16.2551 16.4338 17.2947 17.5084 18.0778 18.3781 k = 0.5756 0.0705 0.3275 ( 1217 PWs) bands (ev): -66.2739 -66.2362 -53.9402 -53.9189 -44.1629 -44.1627 -22.2088 -22.0941 -4.6513 -3.9843 3.0841 3.8512 4.9491 5.3240 5.9337 6.2545 10.2011 10.3307 11.8487 12.0695 13.1857 13.3782 16.2655 16.4394 17.4726 17.6811 18.0943 18.4077 k = 0.5785 0.0621 0.3323 ( 1217 PWs) bands (ev): -66.2726 -66.2394 -53.9508 -53.9159 -44.1618 -44.1616 -22.2130 -22.0961 -4.6475 -3.9679 3.0544 3.8155 5.0033 5.3702 5.9651 6.2881 10.0834 10.2142 11.8471 12.0678 13.1805 13.3785 16.2716 16.4410 17.6492 17.8458 18.1142 18.4389 k = 0.5814 0.0537 0.3370 ( 1217 PWs) bands (ev): -66.2769 -66.2349 -53.9509 -53.9157 -44.1608 -44.1606 -22.2169 -22.0983 -4.6429 -3.9523 3.0253 3.7799 5.0588 5.4179 5.9973 6.3212 9.9673 10.0996 11.8472 12.0676 13.1757 13.3796 16.2742 16.4387 17.8170 17.9829 18.1560 18.4799 k = 0.5843 0.0453 0.3418 ( 1221 PWs) bands (ev): -66.3047 -66.2559 -53.9776 -53.9544 -44.1600 -44.1598 -22.2213 -22.1007 -4.6386 -3.9379 2.9964 3.7443 5.1148 5.4668 6.0300 6.3536 9.8529 9.9874 11.8496 12.0684 13.1716 13.3810 16.2722 16.4331 17.9452 18.0779 18.2465 18.5475 k = 0.5872 0.0369 0.3465 ( 1221 PWs) bands (ev): -66.2995 -66.2620 -53.9782 -53.9546 -44.1590 -44.1588 -22.2248 -22.1029 -4.6332 -3.9241 2.9688 3.7093 5.1722 5.5169 6.0635 6.3855 9.7410 9.8781 11.8534 12.0712 13.1675 13.3831 16.2674 16.4238 17.9923 18.1734 18.3679 18.6606 k = 0.5901 0.0285 0.3513 ( 1221 PWs) bands (ev): -66.2956 -66.2665 -53.9787 -53.9547 -44.1580 -44.1578 -22.2282 -22.1052 -4.6275 -3.9113 2.9421 3.6747 5.2302 5.5676 6.0973 6.4167 9.6316 9.7723 11.8589 12.0755 13.1638 13.3855 16.2589 16.4111 17.9958 18.2346 18.5197 18.8152 k = 0.5930 0.0201 0.3560 ( 1219 PWs) bands (ev): -66.2754 -66.2475 -53.9642 -53.9406 -44.1570 -44.1569 -22.2310 -22.1072 -4.6213 -3.8994 2.9166 3.6408 5.2888 5.6187 6.1314 6.4474 9.5250 9.6705 11.8663 12.0813 13.1610 13.3882 16.2471 16.3956 17.9850 18.2570 18.6956 18.9929 k = 0.5959 0.0117 0.3608 ( 1219 PWs) bands (ev): -66.2730 -66.2449 -53.9696 -53.9501 -44.1561 -44.1559 -22.2338 -22.1094 -4.6149 -3.8886 2.8919 3.6075 5.3471 5.6696 6.1653 6.4774 9.4214 9.5729 11.8749 12.0883 13.1585 13.3909 16.2315 16.3769 17.9666 18.2588 18.8814 19.1813 k = 0.5988 0.0034 0.3655 ( 1219 PWs) bands (ev): -66.2692 -66.2494 -53.9699 -53.9501 -44.1552 -44.1551 -22.2365 -22.1116 -4.6084 -3.8789 2.8684 3.5748 5.4050 5.7198 6.1990 6.5070 9.3212 9.4801 11.8849 12.0969 13.1567 13.3939 16.2125 16.3550 17.9433 18.2491 19.0707 19.3745 k = 0.6017-0.0050 0.3703 ( 1224 PWs) bands (ev): -66.3280 -66.2953 -54.0044 -53.9916 -44.1545 -44.1543 -22.2397 -22.1147 -4.6022 -3.8706 2.8456 3.5427 5.4614 5.7684 6.2318 6.5362 9.2242 9.3925 11.8960 12.1063 13.1553 13.3967 16.1894 16.3301 17.9158 18.2319 19.2591 19.5689 k = 0.6047-0.0134 0.3750 ( 1224 PWs) bands (ev): -66.3213 -66.3030 -54.0048 -53.9917 -44.1537 -44.1535 -22.2419 -22.1168 -4.5953 -3.8630 2.8246 3.5116 5.5168 5.8159 6.2641 6.5657 9.1315 9.3106 11.9082 12.1174 13.1555 13.4001 16.1641 16.3031 17.8864 18.2098 19.4463 19.7625 k = 0.6076-0.0218 0.3798 ( 1222 PWs) bands (ev): -66.3090 -66.2897 -53.9821 -53.9727 -44.1529 -44.1528 -22.2435 -22.1188 -4.5879 -3.8565 2.8053 3.4816 5.5704 5.8617 6.2955 6.5954 9.0432 9.2347 11.9214 12.1297 13.1570 13.4040 16.1361 16.2740 17.8551 18.1837 19.6294 19.9530 k = 0.6105-0.0302 0.3845 ( 1222 PWs) bands (ev): -66.3077 -66.2915 -53.9824 -53.9726 -44.1523 -44.1521 -22.2450 -22.1208 -4.5808 -3.8512 2.7871 3.4522 5.6209 5.9049 6.3256 6.6256 8.9594 9.1652 11.9349 12.1427 13.1601 13.4084 16.1054 16.2426 17.8221 18.1548 19.8055 20.1375 k = 0.6134-0.0386 0.3893 ( 1220 PWs) bands (ev): -66.2897 -66.2772 -53.9696 -53.9552 -44.1516 -44.1515 -22.2461 -22.1224 -4.5734 -3.8469 2.7704 3.4238 5.6681 5.9452 6.3547 6.6564 8.8809 9.1022 11.9489 12.1564 13.1654 13.4137 16.0726 16.2099 17.7884 18.1238 19.9723 20.3131 k = 0.6163-0.0470 0.3940 ( 1220 PWs) bands (ev): -66.2936 -66.2737 -53.9697 -53.9550 -44.1511 -44.1509 -22.2471 -22.1242 -4.5662 -3.8439 2.7550 3.3962 5.7106 5.9821 6.3827 6.6874 8.8079 9.0461 11.9628 12.1702 13.1728 13.4202 16.0376 16.1751 17.7539 18.0912 20.1258 20.4757 k = 0.6192-0.0554 0.3988 ( 1220 PWs) bands (ev): -66.2998 -66.2675 -53.9697 -53.9546 -44.1506 -44.1505 -22.2478 -22.1259 -4.5590 -3.8420 2.7410 3.3695 5.7480 6.0152 6.4101 6.7185 8.7412 8.9969 11.9764 12.1839 13.1827 13.4284 16.0010 16.1390 17.7193 18.0577 20.2624 20.6202 k = 0.6221-0.0638 0.4035 ( 1218 PWs) bands (ev): -66.2754 -66.2284 -53.9590 -53.9483 -44.1500 -44.1499 -22.2476 -22.1269 -4.5516 -3.8411 2.7286 3.3439 5.7799 6.0444 6.4376 6.7491 8.6813 8.9548 11.9897 12.1975 13.1958 13.4388 15.9636 16.1020 17.6851 18.0239 20.3783 20.7410 k = 0.6250-0.0722 0.4082 ( 1214 PWs) bands (ev): -66.2370 -66.1883 -53.9254 -53.9219 -44.1496 -44.1495 -22.2470 -22.1277 -4.5439 -3.8413 2.7178 3.3191 5.8059 6.0690 6.4654 6.7786 8.6288 8.9198 12.0026 12.2105 13.2121 13.4517 15.9253 16.0643 17.6519 17.9902 20.4702 20.8329 k = 0.6250-0.0722 0.4082 ( 1214 PWs) bands (ev): -66.2370 -66.1883 -53.9254 -53.9219 -44.1496 -44.1495 -22.2470 -22.1277 -4.5439 -3.8413 2.7178 3.3191 5.8059 6.0690 6.4654 6.7786 8.6288 8.9198 12.0026 12.2105 13.2121 13.4517 15.9253 16.0643 17.6519 17.9902 20.4702 20.8329 k = 0.6200-0.0693 0.4164 ( 1220 PWs) bands (ev): -66.2961 -66.2594 -53.9663 -53.9571 -44.1498 -44.1497 -22.2481 -22.1288 -4.5447 -3.8414 2.7182 3.3200 5.8038 6.0647 6.4660 6.7817 8.6271 8.9179 11.9985 12.2067 13.2162 13.4548 15.9236 16.0632 17.6515 17.9909 20.4716 20.8351 k = 0.6150-0.0664 0.4246 ( 1224 PWs) bands (ev): -66.3156 -66.2984 -53.9973 -53.9903 -44.1498 -44.1497 -22.2488 -22.1292 -4.5453 -3.8407 2.7205 3.3232 5.7995 6.0546 6.4684 6.7914 8.6226 8.9124 11.9873 12.1970 13.2296 13.4645 15.9211 16.0617 17.6522 17.9934 20.4779 20.8424 k = 0.6100-0.0635 0.4327 ( 1224 PWs) bands (ev): -66.3171 -66.2969 -53.9973 -53.9903 -44.1498 -44.1497 -22.2491 -22.1292 -4.5451 -3.8394 2.7250 3.3288 5.7931 6.0390 6.4726 6.8069 8.6159 8.9035 11.9698 12.1817 13.2517 13.4802 15.9175 16.0596 17.6541 17.9975 20.4901 20.8550 k = 0.6050-0.0606 0.4409 ( 1222 PWs) bands (ev): -66.2895 -66.2675 -53.9830 -53.9730 -44.1496 -44.1495 -22.2490 -22.1288 -4.5447 -3.8373 2.7315 3.3366 5.7846 6.0189 6.4788 6.8274 8.6065 8.8912 11.9469 12.1614 13.2811 13.5014 15.9129 16.0567 17.6569 18.0034 20.5076 20.8730 k = 0.6000-0.0577 0.4491 ( 1224 PWs) bands (ev): -66.3109 -66.2971 -54.0012 -53.9940 -44.1495 -44.1494 -22.2497 -22.1292 -4.5446 -3.8352 2.7394 3.3464 5.7738 5.9941 6.4852 6.8515 8.5944 8.8757 11.9193 12.1363 13.3162 13.5270 15.9063 16.0525 17.6601 18.0108 20.5289 20.8955 k = 0.5950-0.0548 0.4572 ( 1224 PWs) bands (ev): -66.3117 -66.2964 -54.0014 -53.9937 -44.1494 -44.1493 -22.2502 -22.1293 -4.5442 -3.8324 2.7491 3.3582 5.7614 5.9671 6.4927 6.8786 8.5798 8.8571 11.8885 12.1081 13.3561 13.5565 15.8985 16.0474 17.6642 18.0197 20.5556 20.9232 k = 0.5900-0.0520 0.4654 ( 1220 PWs) bands (ev): -66.2841 -66.2659 -53.9712 -53.9640 -44.1492 -44.1491 -22.2503 -22.1288 -4.5432 -3.8291 2.7609 3.3721 5.7480 5.9386 6.5011 6.9079 8.5628 8.8360 11.8561 12.0777 13.3996 13.5892 15.8897 16.0416 17.6696 18.0301 20.5879 20.9561 k = 0.5850-0.0491 0.4736 ( 1212 PWs) bands (ev): -66.1948 -66.1733 -53.9059 -53.8945 -44.1487 -44.1486 -22.2495 -22.1275 -4.5418 -3.8249 2.7746 3.3880 5.7337 5.9095 6.5110 6.9387 8.5437 8.8125 11.8226 12.0461 13.4455 13.6243 15.8807 16.0349 17.6762 18.0418 20.6257 20.9944 k = 0.5800-0.0462 0.4817 ( 1212 PWs) bands (ev): -66.1909 -66.1779 -53.9058 -53.8949 -44.1486 -44.1485 -22.2502 -22.1276 -4.5410 -3.8210 2.7888 3.4049 5.7176 5.8795 6.5193 6.9694 8.5219 8.7866 11.7876 12.0129 13.4918 13.6606 15.8692 16.0259 17.6823 18.0545 20.6668 21.0369 k = 0.5750-0.0433 0.4899 ( 1216 PWs) bands (ev): -66.2185 -66.2085 -53.9415 -53.9196 -44.1484 -44.1483 -22.2513 -22.1282 -4.5406 -3.8170 2.8038 3.4230 5.7006 5.8497 6.5268 7.0000 8.4977 8.7589 11.7523 11.9794 13.5378 13.6979 15.8563 16.0153 17.6882 18.0680 20.7117 21.0841 k = 0.5700-0.0404 0.4981 ( 1211 PWs) bands (ev): -66.1665 -66.1272 -53.8950 -53.8780 -44.1481 -44.1480 -22.2510 -22.1273 -4.5391 -3.8122 2.8209 3.4426 5.6839 5.8215 6.5360 7.0305 8.4718 8.7300 11.7184 11.9470 13.5835 13.7359 15.8437 16.0043 17.6960 18.0822 20.7629 21.1370 k = 0.5650-0.0375 0.5062 ( 1213 PWs) bands (ev): -66.2124 -66.1495 -53.9150 -53.9022 -44.1480 -44.1479 -22.2522 -22.1280 -4.5379 -3.8082 2.8382 3.4626 5.6669 5.7939 6.5422 7.0596 8.4439 8.7000 11.6844 11.9156 13.6270 13.7736 15.8292 15.9914 17.7029 18.0968 20.8175 21.1931 k = 0.5600-0.0346 0.5144 ( 1213 PWs) bands (ev): -66.2088 -66.1548 -53.9153 -53.9029 -44.1478 -44.1477 -22.2529 -22.1282 -4.5365 -3.8037 2.8566 3.4833 5.6502 5.7687 6.5474 7.0876 8.4145 8.6695 11.6520 11.8857 13.6682 13.8109 15.8149 15.9776 17.7099 18.1113 20.8767 21.2541 k = 0.5550-0.0318 0.5226 ( 1217 PWs) bands (ev): -66.2484 -66.2023 -53.9420 -53.9272 -44.1476 -44.1475 -22.2543 -22.1291 -4.5354 -3.7992 2.8752 3.5040 5.6342 5.7453 6.5504 7.1139 8.3836 8.6387 11.6207 11.8576 13.7063 13.8472 15.7995 15.9626 17.7160 18.1255 20.9394 21.3191 k = 0.5500-0.0289 0.5307 ( 1217 PWs) bands (ev): -66.2446 -66.2077 -53.9423 -53.9276 -44.1473 -44.1473 -22.2550 -22.1293 -4.5336 -3.7946 2.8947 3.5248 5.6195 5.7243 6.5527 7.1386 8.3519 8.6082 11.5913 11.8320 13.7414 13.8820 15.7851 15.9475 17.7221 18.1392 21.0068 21.3883 k = 0.5450-0.0260 0.5389 ( 1215 PWs) bands (ev): -66.2182 -66.1804 -53.9330 -53.9135 -44.1470 -44.1470 -22.2552 -22.1290 -4.5314 -3.7899 2.9149 3.5453 5.6064 5.7057 6.5539 7.1615 8.3198 8.5784 11.5637 11.8089 13.7732 13.9148 15.7711 15.9326 17.7278 18.1519 21.0780 21.4613 k = 0.5400-0.0231 0.5471 ( 1223 PWs) bands (ev): -66.3168 -66.2689 -53.9897 -53.9590 -44.1470 -44.1469 -22.2575 -22.1306 -4.5304 -3.7860 2.9339 3.5643 5.5951 5.6889 6.5514 7.1816 8.2871 8.5490 11.5369 11.7879 13.8005 13.9449 15.7559 15.9171 17.7309 18.1629 21.1507 21.5366 k = 0.5350-0.0202 0.5552 ( 1223 PWs) bands (ev): -66.3132 -66.2744 -53.9901 -53.9593 -44.1467 -44.1467 -22.2580 -22.1308 -4.5281 -3.7818 2.9538 3.5825 5.5867 5.6747 6.5486 7.1999 8.2551 8.5211 11.5127 11.7699 13.8246 13.9721 15.7426 15.9033 17.7340 18.1726 21.2277 21.6149 k = 0.5300-0.0173 0.5634 ( 1223 PWs) bands (ev): -66.3096 -66.2797 -53.9904 -53.9595 -44.1465 -44.1464 -22.2583 -22.1311 -4.5256 -3.7779 2.9733 3.5992 5.5812 5.6626 6.5438 7.2159 8.2241 8.4946 11.4905 11.7544 13.8448 13.9959 15.7301 15.8911 17.7357 18.1803 21.3068 21.6949 k = 0.5250-0.0144 0.5715 ( 1223 PWs) bands (ev): -66.3060 -66.2847 -53.9905 -53.9595 -44.1463 -44.1462 -22.2586 -22.1314 -4.5229 -3.7743 2.9923 3.6139 5.5791 5.6524 6.5373 7.2293 8.1945 8.4698 11.4701 11.7414 13.8610 14.0159 15.7183 15.8809 17.7357 18.1859 21.3872 21.7754 k = 0.5200-0.0115 0.5797 ( 1223 PWs) bands (ev): -66.3028 -66.2891 -53.9906 -53.9594 -44.1461 -44.1460 -22.2588 -22.1316 -4.5201 -3.7711 3.0106 3.6264 5.5806 5.6440 6.5288 7.2403 8.1669 8.4469 11.4515 11.7308 13.8732 14.0320 15.7072 15.8734 17.7341 18.1890 21.4679 21.8549 k = 0.5150-0.0087 0.5879 ( 1221 PWs) bands (ev): -66.2827 -66.2755 -53.9724 -53.9420 -44.1459 -44.1458 -22.2586 -22.1316 -4.5168 -3.7682 3.0281 3.6365 5.5859 5.6374 6.5193 7.2487 8.1420 8.4264 11.4350 11.7224 13.8815 14.0442 15.6972 15.8690 17.7312 18.1896 21.5480 21.9315 k = 0.5100-0.0058 0.5960 ( 1221 PWs) bands (ev): -66.2853 -66.2735 -53.9724 -53.9416 -44.1457 -44.1457 -22.2584 -22.1318 -4.5136 -3.7659 3.0442 3.6438 5.5948 5.6323 6.5075 7.2546 8.1200 8.4083 11.4201 11.7159 13.8857 14.0522 15.6881 15.8678 17.7261 18.1875 21.6244 22.0023 k = 0.5050-0.0029 0.6042 ( 1217 PWs) bands (ev): -66.2593 -66.2510 -53.9300 -53.9020 -44.1456 -44.1455 -22.2579 -22.1316 -4.5101 -3.7637 3.0597 3.6488 5.6073 5.6289 6.4949 7.2583 8.1017 8.3934 11.4074 11.7113 13.8863 14.0565 15.6804 15.8702 17.7199 18.1829 21.6962 22.0640 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -66.2462 -66.2391 -53.9187 -53.8924 -44.1454 -44.1454 -22.2572 -22.1315 -4.5066 -3.7624 3.0730 3.6505 5.6205 5.6295 6.4807 7.2591 8.0874 8.3813 11.3957 11.7081 13.8829 14.0568 15.6740 15.8757 17.7119 18.1756 21.7589 22.1117 k = 0.5000-0.0000 0.6124 ( 1216 PWs) bands (ev): -66.2462 -66.2391 -53.9187 -53.8924 -44.1454 -44.1454 -22.2572 -22.1315 -4.5066 -3.7624 3.0730 3.6505 5.6205 5.6295 6.4807 7.2591 8.0874 8.3813 11.3957 11.7081 13.8829 14.0568 15.6740 15.8757 17.7119 18.1756 21.7589 22.1117 k = 0.5000 0.0059 0.6040 ( 1216 PWs) bands (ev): -66.2485 -66.2367 -53.9186 -53.8924 -44.1455 -44.1454 -22.2571 -22.1314 -4.5069 -3.7629 3.0738 3.6516 5.6160 5.6299 6.4775 7.2563 8.0921 8.3846 11.3970 11.7098 13.8821 14.0558 15.6767 15.8781 17.7120 18.1749 21.7407 22.0907 k = 0.5000 0.0118 0.5957 ( 1222 PWs) bands (ev): -66.2959 -66.2869 -53.9763 -53.9434 -44.1457 -44.1456 -22.2575 -22.1320 -4.5085 -3.7644 3.0756 3.6543 5.6054 5.6283 6.4662 7.2476 8.1059 8.3944 11.4001 11.7147 13.8795 14.0526 15.6842 15.8848 17.7109 18.1726 21.6860 22.0285 k = 0.5000 0.0177 0.5874 ( 1222 PWs) bands (ev): -66.2968 -66.2856 -53.9761 -53.9435 -44.1458 -44.1458 -22.2570 -22.1315 -4.5097 -3.7667 3.0797 3.6594 5.5905 5.6233 6.4507 7.2334 8.1291 8.4112 11.4068 11.7232 13.8757 14.0477 15.6974 15.8966 17.7112 18.1692 21.6007 21.9297 k = 0.5000 0.0236 0.5790 ( 1222 PWs) bands (ev): -66.3002 -66.2815 -53.9758 -53.9436 -44.1461 -44.1460 -22.2562 -22.1309 -4.5114 -3.7699 3.0854 3.6667 5.5718 5.6150 6.4295 7.2134 8.1610 8.4349 11.4161 11.7348 13.8705 14.0409 15.7156 15.9128 17.7116 18.1644 21.4877 21.8001 k = 0.5000 0.0295 0.5707 ( 1222 PWs) bands (ev): -66.3040 -66.2766 -53.9753 -53.9435 -44.1464 -44.1464 -22.2552 -22.1302 -4.5135 -3.7739 3.0927 3.6759 5.5495 5.6034 6.4027 7.1876 8.2013 8.4656 11.4280 11.7491 13.8640 14.0323 15.7384 15.9332 17.7121 18.1582 21.3517 21.6468 k = 0.5000 0.0353 0.5624 ( 1222 PWs) bands (ev): -66.3079 -66.2714 -53.9747 -53.9432 -44.1468 -44.1468 -22.2540 -22.1292 -4.5161 -3.7789 3.1015 3.6871 5.5242 5.5890 6.3709 7.1559 8.2495 8.5032 11.4423 11.7659 13.8562 14.0222 15.7652 15.9574 17.7127 18.1506 21.1975 21.4761 k = 0.5000 0.0412 0.5541 ( 1216 PWs) bands (ev): -66.2194 -66.2122 -53.9187 -53.8949 -44.1472 -44.1471 -22.2512 -22.1272 -4.5179 -3.7845 3.1126 3.7007 5.4963 5.5722 6.3364 7.1187 8.3052 8.5481 11.4597 11.7852 13.8476 14.0107 15.7965 15.9854 17.7145 18.1419 21.0305 21.2932 k = 0.5000 0.0471 0.5457 ( 1218 PWs) bands (ev): -66.2433 -66.2400 -53.9367 -53.9141 -44.1477 -44.1476 -22.2499 -22.1264 -4.5217 -3.7913 3.1241 3.7154 5.4659 5.5533 6.2952 7.0755 8.3673 8.5993 11.4781 11.8056 13.8376 13.9978 15.8296 16.0158 17.7153 18.1314 20.8506 21.1012 k = 0.5000 0.0530 0.5374 ( 1218 PWs) bands (ev): -66.2457 -66.2367 -53.9363 -53.9141 -44.1483 -44.1482 -22.2481 -22.1250 -4.5255 -3.7989 3.1373 3.7321 5.4336 5.5329 6.2510 7.0272 8.4357 8.6573 11.4991 11.8276 13.8268 13.9837 15.8655 16.0488 17.7162 18.1196 20.6629 20.9031 k = 0.5000 0.0589 0.5291 ( 1216 PWs) bands (ev): -66.2218 -66.2071 -53.9222 -53.9074 -44.1489 -44.1488 -22.2455 -22.1232 -4.5294 -3.8073 3.1522 3.7506 5.3998 5.5112 6.2040 6.9742 8.5099 8.7215 11.5222 11.8509 13.8152 13.9687 15.9036 16.0839 17.7176 18.1063 20.4690 20.7008 k = 0.5000 0.0648 0.5207 ( 1218 PWs) bands (ev): -66.2390 -66.2227 -53.9395 -53.9280 -44.1496 -44.1496 -22.2435 -22.1218 -4.5342 -3.8167 3.1676 3.7704 5.3646 5.4887 6.1539 6.9166 8.5892 8.7914 11.5465 11.8748 13.8027 13.9527 15.9422 16.1197 17.7185 18.0914 20.2698 20.4955 k = 0.5000 0.0707 0.5124 ( 1214 PWs) bands (ev): -66.2077 -66.1865 -53.9108 -53.8970 -44.1504 -44.1503 -22.2405 -22.1196 -4.5384 -3.8268 3.1851 3.7921 5.3288 5.4658 6.1027 6.8555 8.6735 8.8671 11.5731 11.8998 13.7900 13.9361 15.9819 16.1568 17.7203 18.0751 20.0682 20.2889 k = 0.5000 0.0766 0.5041 ( 1218 PWs) bands (ev): -66.2504 -66.2249 -53.9378 -53.9222 -44.1513 -44.1512 -22.2385 -22.1186 -4.5439 -3.8381 3.2024 3.8145 5.2920 5.4426 6.0489 6.7906 8.7618 8.9475 11.6002 11.9248 13.7764 13.9188 16.0203 16.1929 17.7209 18.0568 19.8634 20.0815 k = 0.5000 0.0825 0.4957 ( 1218 PWs) bands (ev): -66.2540 -66.2198 -53.9372 -53.9221 -44.1521 -44.1520 -22.2356 -22.1167 -4.5490 -3.8500 3.2214 3.8385 5.2550 5.4196 5.9948 6.7235 8.8544 9.0327 11.6289 11.9503 13.7626 13.9011 16.0585 16.2286 17.7216 18.0366 19.6576 19.8747 k = 0.5000 0.0884 0.4874 ( 1220 PWs) bands (ev): -66.2771 -66.2498 -53.9538 -53.9408 -44.1531 -44.1530 -22.2330 -22.1152 -4.5547 -3.8628 3.2410 3.8632 5.2178 5.3969 5.9400 6.6541 8.9505 9.1221 11.6582 11.9757 13.7483 13.8831 16.0948 16.2626 17.7218 18.0141 19.4510 19.6692 k = 0.5000 0.0943 0.4791 ( 1220 PWs) bands (ev): -66.2805 -66.2446 -53.9531 -53.9406 -44.1540 -44.1539 -22.2298 -22.1131 -4.5602 -3.8764 3.2615 3.8890 5.1806 5.3749 5.8858 6.5833 9.0499 9.2154 11.6888 12.0016 13.7338 13.8648 16.1295 16.2948 17.7213 17.9890 19.2449 19.4663 k = 0.5000 0.1002 0.4707 ( 1216 PWs) bands (ev): -66.2410 -66.2247 -53.9350 -53.9110 -44.1551 -44.1549 -22.2260 -22.1104 -4.5649 -3.8907 3.2831 3.9154 5.1438 5.3536 5.8330 6.5116 9.1522 9.3122 11.7201 12.0280 13.7193 13.8464 16.1616 16.3250 17.7206 17.9606 19.0401 19.2670 k = 0.5000 0.1060 0.4624 ( 1216 PWs) bands (ev): -66.2421 -66.2227 -53.9347 -53.9110 -44.1561 -44.1560 -22.2225 -22.1083 -4.5704 -3.9058 3.3048 3.9421 5.1071 5.3332 5.7808 6.4394 9.2572 9.4120 11.7524 12.0542 13.7043 13.8279 16.1908 16.3512 17.7170 17.9279 18.8365 19.0729 k = 0.5000 0.1119 0.4541 ( 1216 PWs) bands (ev): -66.2447 -66.2189 -53.9344 -53.9109 -44.1572 -44.1570 -22.2188 -22.1062 -4.5759 -3.9216 3.3268 3.9688 5.0710 5.3137 5.7302 6.3672 9.3646 9.5146 11.7853 12.0807 13.6893 13.8095 16.2167 16.3736 17.7105 17.8897 18.6354 18.8860 k = 0.5000 0.1178 0.4457 ( 1216 PWs) bands (ev): -66.2555 -66.2398 -53.9262 -53.9014 -44.1583 -44.1582 -22.2152 -22.1044 -4.5809 -3.9383 3.3492 3.9952 5.0355 5.2954 5.6815 6.2956 9.4737 9.6194 11.8187 12.1076 13.6742 13.7910 16.2384 16.3918 17.6992 17.8446 18.4383 18.7091 k = 0.5000 0.1237 0.4374 ( 1218 PWs) bands (ev): -66.2805 -66.2656 -53.9459 -53.9215 -44.1594 -44.1593 -22.2116 -22.1027 -4.5866 -3.9556 3.3711 4.0207 5.0006 5.2779 5.6357 6.2250 9.5847 9.7262 11.8524 12.1345 13.6589 13.7727 16.2560 16.4053 17.6774 17.7917 18.2471 18.5457 k = 0.5000 0.1296 0.4291 ( 1216 PWs) bands (ev): -66.2487 -66.2337 -53.9331 -53.9120 -44.1604 -44.1603 -22.2071 -22.1000 -4.5914 -3.9733 3.3936 4.0457 4.9669 5.2615 5.5937 6.1561 9.6974 9.8346 11.8877 12.1622 13.6438 13.7548 16.2704 16.4145 17.6345 17.7332 18.0677 18.4003 k = 0.5000 0.1355 0.4207 ( 1216 PWs) bands (ev): -66.2478 -66.2339 -53.9329 -53.9120 -44.1615 -44.1614 -22.2030 -22.0980 -4.5963 -3.9918 3.4156 4.0689 4.9342 5.2459 5.5549 6.0893 9.8111 9.9442 11.9236 12.1904 13.6286 13.7371 16.2801 16.4181 17.5570 17.6646 17.9144 18.2761 k = 0.5000 0.1414 0.4124 ( 1216 PWs) bands (ev): -66.2497 -66.2312 -53.9326 -53.9117 -44.1627 -44.1625 -22.1988 -22.0960 -4.6009 -4.0108 3.4372 4.0900 4.9028 5.2310 5.5201 6.0249 9.9256 10.0546 11.9604 12.2194 13.6135 13.7197 16.2854 16.4160 17.4468 17.5585 17.8131 18.1735 k = 0.5000 0.1473 0.4041 ( 1216 PWs) bands (ev): -66.2496 -66.2363 -53.9292 -53.9099 -44.1638 -44.1637 -22.1944 -22.0943 -4.6053 -4.0302 3.4580 4.1087 4.8731 5.2165 5.4897 5.9637 10.0405 10.1655 11.9982 12.2494 13.5985 13.7027 16.2860 16.4079 17.3128 17.4145 17.7591 18.0894 k = 0.5000 0.1532 0.3958 ( 1212 PWs) bands (ev): -66.2228 -66.2020 -53.9081 -53.8763 -44.1649 -44.1648 -22.1895 -22.0919 -4.6088 -4.0500 3.4793 4.1246 4.8456 5.2023 5.4640 5.9063 10.1555 10.2765 12.0374 12.2809 13.5837 13.6862 16.2827 16.3935 17.1632 17.2597 17.7242 18.0187 k = 0.5000 0.1591 0.3874 ( 1212 PWs) bands (ev): -66.2249 -66.1990 -53.9078 -53.8760 -44.1660 -44.1659 -22.1850 -22.0902 -4.6123 -4.0704 3.4992 4.1366 4.8200 5.1877 5.4428 5.8529 10.2701 10.3870 12.0775 12.3133 13.5689 13.6701 16.2734 16.3713 17.0044 17.1075 17.6937 17.9566 k = 0.5000 0.1650 0.3791 ( 1216 PWs) bands (ev): -66.2771 -66.2578 -53.9415 -53.9126 -44.1672 -44.1671 -22.1813 -22.0894 -4.6158 -4.0912 3.5174 4.1446 4.7964 5.1722 5.4263 5.8041 10.3836 10.4966 12.1183 12.3468 13.5541 13.6544 16.2563 16.3406 16.8427 16.9629 17.6630 17.8992 k = 0.5000 0.1708 0.3708 ( 1216 PWs) bands (ev): -66.2855 -66.2622 -53.9276 -53.9006 -44.1684 -44.1683 -22.1768 -22.0882 -4.6181 -4.1123 3.5355 4.1485 4.7759 5.1560 5.4149 5.7606 10.4960 10.6050 12.1614 12.3827 13.5397 13.6394 16.2281 16.3031 16.6831 16.8309 17.6308 17.8443 k = 0.5000 0.1767 0.3624 ( 1216 PWs) bands (ev): -66.2829 -66.2646 -53.9276 -53.9002 -44.1695 -44.1694 -22.1722 -22.0868 -4.6200 -4.1336 3.5529 4.1480 4.7582 5.1384 5.4083 5.7228 10.6067 10.7117 12.2063 12.4203 13.5254 13.6250 16.1798 16.2618 16.5306 16.7153 17.5961 17.7903 k = 0.5000 0.1826 0.3541 ( 1216 PWs) bands (ev): -66.2822 -66.2648 -53.9274 -53.8998 -44.1706 -44.1705 -22.1676 -22.0856 -4.6214 -4.1551 3.5693 4.1431 4.7433 5.1193 5.4061 5.6908 10.7151 10.8161 12.2531 12.4601 13.5114 13.6112 16.1052 16.2115 16.3957 16.6189 17.5586 17.7361 k = 0.5000 0.1885 0.3458 ( 1224 PWs) bands (ev): -66.3605 -66.3452 -53.9781 -53.9561 -44.1718 -44.1717 -22.1642 -22.0860 -4.6226 -4.1772 3.5836 4.1334 4.7304 5.0982 5.4079 5.6646 10.8199 10.9175 12.3011 12.5018 13.4972 13.5978 16.0084 16.1275 16.3003 16.5395 17.5179 17.6812 k = 0.5000 0.1944 0.3374 ( 1224 PWs) bands (ev): -66.3608 -66.3446 -53.9779 -53.9557 -44.1728 -44.1727 -22.1596 -22.0851 -4.6225 -4.1988 3.5982 4.1208 4.7205 5.0758 5.4136 5.6445 10.9219 11.0159 12.3520 12.5462 13.4838 13.5854 15.8983 16.0075 16.2477 16.4750 17.4751 17.6255 k = 0.5000 0.2003 0.3291 ( 1218 PWs) bands (ev): -66.2851 -66.2698 -53.9336 -53.9179 -44.1735 -44.1734 -22.1537 -22.0833 -4.6210 -4.2202 3.6127 4.1057 4.7134 5.0523 5.4229 5.6299 11.0202 11.1108 12.4056 12.5935 13.4709 13.5740 15.7815 15.8758 16.2130 16.4208 17.4307 17.5693 k = 0.5000 0.2062 0.3208 ( 1216 PWs) bands (ev): -66.2619 -66.2522 -53.9185 -53.9028 -44.1744 -44.1743 -22.1489 -22.0825 -4.6194 -4.2417 3.6261 4.0877 4.7075 5.0277 5.4347 5.6200 11.1137 11.2012 12.4610 12.6426 13.4583 13.5632 15.6623 15.7446 16.1819 16.3713 17.3843 17.5124 k = 0.5000 0.2121 0.3124 ( 1216 PWs) bands (ev): -66.2600 -66.2507 -53.9152 -53.8956 -44.1752 -44.1751 -22.1445 -22.0822 -4.6168 -4.2633 3.6384 4.0675 4.7031 5.0024 5.4487 5.6143 11.2022 11.2867 12.5182 12.6937 13.4461 13.5533 15.5446 15.6175 16.1519 16.3244 17.3369 17.4553 k = 0.5000 0.2180 0.3041 ( 1216 PWs) bands (ev): -66.2585 -66.2524 -53.9154 -53.8950 -44.1761 -44.1760 -22.1401 -22.0820 -4.6136 -4.2846 3.6502 4.0459 4.7001 4.9770 5.4646 5.6120 11.2853 11.3667 12.5771 12.7465 13.4344 13.5443 15.4304 15.4965 16.1219 16.2794 17.2892 17.3985 k = 0.5000 0.2239 0.2958 ( 1212 PWs) bands (ev): -66.2243 -66.2163 -53.8839 -53.8671 -44.1768 -44.1767 -22.1352 -22.0815 -4.6093 -4.3055 3.6622 4.0241 4.6984 4.9519 5.4817 5.6125 11.3630 11.4413 12.6375 12.8005 13.4236 13.5364 15.3218 15.3823 16.0924 16.2357 17.2424 17.3427 k = 0.5000 0.2298 0.2874 ( 1212 PWs) bands (ev): -66.2284 -66.2122 -53.8840 -53.8664 -44.1775 -44.1774 -22.1310 -22.0817 -4.6043 -4.3262 3.6733 4.0011 4.6976 4.9273 5.4995 5.6148 11.4346 11.5094 12.6984 12.8544 13.4136 13.5293 15.2195 15.2755 16.0620 16.1923 17.1967 17.2884 k = 0.5000 0.2357 0.2791 ( 1214 PWs) bands (ev): -66.2497 -66.2333 -53.9028 -53.8834 -44.1782 -44.1781 -22.1272 -22.0826 -4.5988 -4.3467 3.6837 3.9778 4.6978 4.9034 5.5175 5.6185 11.5002 11.5709 12.7587 12.9073 13.4048 13.5231 15.1247 15.1768 16.0316 16.1493 17.1531 17.2363 k = 0.5000 0.2415 0.2708 ( 1212 PWs) bands (ev): -66.2384 -66.2209 -53.8774 -53.8656 -44.1787 -44.1787 -22.1231 -22.0831 -4.5918 -4.3666 3.6950 3.9553 4.6992 4.8808 5.5353 5.6229 11.5601 11.6260 12.8181 12.9584 13.3978 13.5179 15.0384 15.0866 16.0022 16.1075 17.1127 17.1871 k = 0.5000 0.2474 0.2624 ( 1212 PWs) bands (ev): -66.2472 -66.2382 -53.8721 -53.8581 -44.1793 -44.1792 -22.1193 -22.0843 -4.5842 -4.3861 3.7059 3.9331 4.7015 4.8592 5.5525 5.6275 11.6139 11.6739 12.8749 13.0058 13.3930 13.5133 14.9611 15.0054 15.9736 16.0667 17.0759 17.1415 k = 0.5000 0.2533 0.2541 ( 1210 PWs) bands (ev): -66.2252 -66.2128 -53.8524 -53.8360 -44.1797 -44.1797 -22.1153 -22.0851 -4.5754 -4.4049 3.7176 3.9115 4.7050 4.8392 5.5688 5.6319 11.6617 11.7150 12.9282 13.0480 13.3914 13.5092 14.8935 14.9335 15.9474 16.0282 17.0436 17.1001 k = 0.5000 0.2592 0.2458 ( 1210 PWs) bands (ev): -66.2241 -66.2138 -53.8525 -53.8357 -44.1801 -44.1801 -22.1118 -22.0865 -4.5659 -4.4233 3.7294 3.8903 4.7094 4.8205 5.5838 5.6355 11.7030 11.7491 12.9764 13.0829 13.3938 13.5049 14.8361 14.8713 15.9238 15.9922 17.0160 17.0634 k = 0.5000 0.2651 0.2375 ( 1210 PWs) bands (ev): -66.2266 -66.2110 -53.8526 -53.8352 -44.1804 -44.1804 -22.1084 -22.0880 -4.5555 -4.4410 3.7417 3.8700 4.7148 4.8033 5.5973 5.6381 11.7381 11.7760 13.0189 13.1091 13.4010 13.4999 14.7895 14.8190 15.9041 15.9596 16.9938 17.0319 k = 0.5000 0.2710 0.2291 ( 1210 PWs) bands (ev): -66.2304 -66.2066 -53.8525 -53.8347 -44.1807 -44.1806 -22.1052 -22.0898 -4.5442 -4.4580 3.7547 3.8506 4.7213 4.7875 5.6090 5.6393 11.7667 11.7958 13.0548 13.1257 13.4127 13.4935 14.7539 14.7770 15.8891 15.9314 16.9773 17.0059 k = 0.5000 0.2769 0.2208 ( 1214 PWs) bands (ev): -66.2641 -66.2334 -53.8816 -53.8714 -44.1809 -44.1809 -22.1027 -22.0923 -4.5322 -4.4746 3.7681 3.8317 4.7288 4.7729 5.6188 5.6390 11.7884 11.8083 13.0840 13.1327 13.4275 13.4848 14.7296 14.7456 15.8792 15.9077 16.9665 16.9857 k = 0.5000 0.2828 0.2125 ( 1220 PWs) bands (ev): -66.3183 -66.2965 -53.9239 -53.9208 -44.1811 -44.1811 -22.1007 -22.0955 -4.5194 -4.4906 3.7819 3.8136 4.7374 4.7595 5.6266 5.6367 11.8031 11.8134 13.1062 13.1311 13.4437 13.4735 14.7167 14.7248 15.8755 15.8896 16.9618 16.9716 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -66.3607 -66.3607 -53.9578 -53.9578 -44.1812 -44.1812 -22.0988 -22.0988 -4.5057 -4.5057 3.7967 3.7967 4.7474 4.7474 5.6325 5.6325 11.8113 11.8113 13.1220 13.1220 13.4594 13.4594 14.7151 14.7151 15.8785 15.8785 16.9635 16.9635 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -66.3607 -66.3607 -53.9578 -53.9578 -44.1812 -44.1812 -22.0988 -22.0988 -4.5057 -4.5057 3.7967 3.7967 4.7474 4.7474 5.6325 5.6325 11.8113 11.8113 13.1220 13.1220 13.4594 13.4594 14.7151 14.7151 15.8785 15.8785 16.9635 16.9635 k = 0.4971 0.2870 0.2136 ( 1219 PWs) bands (ev): -66.2951 -66.2743 -53.9235 -53.9175 -44.1811 -44.1811 -22.1001 -22.0953 -4.5180 -4.4918 3.7928 3.8031 4.7440 4.7542 5.6277 5.6343 11.8047 11.8095 13.1148 13.1273 13.4550 13.4612 14.7182 14.7238 15.8772 15.8894 16.9641 16.9667 k = 0.4942 0.2853 0.2231 ( 1213 PWs) bands (ev): -66.2464 -66.2287 -53.8585 -53.8505 -44.1809 -44.1809 -22.1020 -22.0926 -4.5294 -4.4771 3.7903 3.8110 4.7427 4.7632 5.6194 5.6326 11.7891 11.7975 13.1051 13.1301 13.4476 13.4599 14.7330 14.7441 15.8838 15.9079 16.9684 16.9735 k = 0.4913 0.2836 0.2326 ( 1213 PWs) bands (ev): -66.2441 -66.2318 -53.8585 -53.8514 -44.1807 -44.1807 -22.1048 -22.0908 -4.5402 -4.4621 3.7880 3.8192 4.7435 4.7740 5.6077 5.6273 11.7638 11.7754 13.0931 13.1304 13.4370 13.4554 14.7591 14.7760 15.8969 15.9330 16.9760 16.9836 k = 0.4884 0.2820 0.2421 ( 1209 PWs) bands (ev): -66.2182 -66.2078 -53.8333 -53.8318 -44.1804 -44.1804 -22.1073 -22.0887 -4.5500 -4.4462 3.7869 3.8288 4.7469 4.7872 5.5929 5.6188 11.7301 11.7440 13.0794 13.1285 13.4239 13.4480 14.7966 14.8195 15.9177 15.9655 16.9870 16.9972 k = 0.4855 0.2803 0.2516 ( 1209 PWs) bands (ev): -66.2156 -66.2107 -53.8330 -53.8324 -44.1801 -44.1801 -22.1104 -22.0874 -4.5590 -4.4297 3.7867 3.8393 4.7526 4.8022 5.5750 5.6071 11.6878 11.7034 13.0644 13.1246 13.4080 13.4376 14.8451 14.8742 15.9439 16.0035 17.0013 17.0137 k = 0.4826 0.2786 0.2611 ( 1209 PWs) bands (ev): -66.2135 -66.2130 -53.8328 -53.8325 -44.1797 -44.1797 -22.1137 -22.0862 -4.5670 -4.4126 3.7875 3.8508 4.7607 4.8191 5.5544 5.5925 11.6379 11.6540 13.0484 13.1189 13.3898 13.4244 14.9044 14.9401 15.9754 16.0468 17.0186 17.0332 k = 0.4797 0.2769 0.2706 ( 1213 PWs) bands (ev): -66.2568 -66.2306 -53.8827 -53.8763 -44.1793 -44.1792 -22.1178 -22.0855 -4.5747 -4.3950 3.7888 3.8627 4.7712 4.8374 5.5313 5.5750 11.5802 11.5961 13.0320 13.1115 13.3693 13.4083 14.9740 15.0167 16.0111 16.0942 17.0387 17.0550 k = 0.4767 0.2752 0.2801 ( 1215 PWs) bands (ev): -66.2828 -66.2637 -53.9018 -53.8944 -44.1788 -44.1787 -22.1218 -22.0851 -4.5811 -4.3769 3.7911 3.8758 4.7842 4.8577 5.5063 5.5552 11.5166 11.5306 13.0155 13.1035 13.3471 13.3900 15.0536 15.1036 16.0503 16.1448 17.0613 17.0794 k = 0.4738 0.2736 0.2896 ( 1213 PWs) bands (ev): -66.2415 -66.2273 -53.8904 -53.8833 -44.1781 -44.1781 -22.1249 -22.0840 -4.5862 -4.3579 3.7950 3.8904 4.8001 4.8796 5.4799 5.5333 11.4472 11.4584 12.9995 13.0950 13.3234 13.3696 15.1428 15.2003 16.0927 16.1987 17.0862 17.1059 k = 0.4709 0.2719 0.2991 ( 1212 PWs) bands (ev): -66.2389 -66.2252 -53.8739 -53.8721 -44.1775 -44.1774 -22.1287 -22.0836 -4.5906 -4.3386 3.7991 3.9055 4.8184 4.9024 5.4525 5.5095 11.3725 11.3795 12.9842 13.0859 13.2986 13.3473 15.2408 15.3064 16.1366 16.2538 17.1130 17.1341 k = 0.4680 0.2702 0.3086 ( 1208 PWs) bands (ev): -66.1962 -66.1820 -53.8400 -53.8340 -44.1767 -44.1766 -22.1320 -22.0827 -4.5936 -4.3186 3.8049 3.9217 4.8393 4.9259 5.4252 5.4842 11.2931 11.2949 12.9700 13.0766 13.2733 13.3236 15.3474 15.4214 16.1820 16.3102 17.1414 17.1638 k = 0.4651 0.2685 0.3181 ( 1210 PWs) bands (ev): -66.2054 -66.2035 -53.8673 -53.8550 -44.1759 -44.1759 -22.1362 -22.0830 -4.5963 -4.2987 3.8098 3.9372 4.8622 4.9490 5.3987 5.4578 11.2049 11.2092 12.9557 13.0665 13.2478 13.2988 15.4613 15.5445 16.2267 16.3660 17.1708 17.1942 k = 0.4622 0.2669 0.3275 ( 1212 PWs) bands (ev): -66.2509 -66.2429 -53.8757 -53.8638 -44.1752 -44.1751 -22.1407 -22.0841 -4.5984 -4.2784 3.8153 3.9532 4.8873 4.9707 5.3745 5.4307 11.1102 11.1213 12.9418 13.0556 13.2229 13.2733 15.5821 15.6752 16.2707 16.4215 17.2010 17.2254 k = 0.4593 0.2652 0.3370 ( 1214 PWs) bands (ev): -66.2868 -66.2781 -53.8894 -53.8752 -44.1745 -44.1745 -22.1456 -22.0849 -4.5996 -4.2578 3.8206 3.9691 4.9148 4.9900 5.3547 5.4034 11.0118 11.0303 12.9282 13.0433 13.1998 13.2477 15.7088 15.8128 16.3138 16.4765 17.2317 17.2571 k = 0.4564 0.2635 0.3465 ( 1214 PWs) bands (ev): -66.2845 -66.2811 -53.8894 -53.8760 -44.1736 -44.1735 -22.1497 -22.0856 -4.5996 -4.2370 3.8264 3.9847 4.9446 5.0052 5.3416 5.3765 10.9101 10.9369 12.9148 13.0289 13.1795 13.2225 15.8403 15.9565 16.3569 16.5316 17.2624 17.2888 k = 0.4535 0.2618 0.3560 ( 1214 PWs) bands (ev): -66.2840 -66.2820 -53.8893 -53.8768 -44.1727 -44.1726 -22.1539 -22.0864 -4.5988 -4.2162 3.8319 3.9994 4.9764 5.0142 5.3373 5.3505 10.8056 10.8412 12.9009 13.0116 13.1629 13.1981 15.9746 16.1044 16.4001 16.5871 17.2929 17.3204 k = 0.4506 0.2601 0.3655 ( 1212 PWs) bands (ev): -66.2416 -66.2272 -53.8859 -53.8741 -44.1714 -44.1713 -22.1576 -22.0863 -4.5969 -4.1952 3.8374 4.0129 5.0100 5.0164 5.3261 5.3438 10.6992 10.7439 12.8862 12.9912 13.1506 13.1751 16.1094 16.2512 16.4486 16.6452 17.3229 17.3516 k = 0.4477 0.2585 0.3750 ( 1212 PWs) bands (ev): -66.2445 -66.2248 -53.8855 -53.8747 -44.1704 -44.1703 -22.1618 -22.0875 -4.5945 -4.1743 3.8418 4.0244 5.0121 5.0447 5.3042 5.3606 10.5909 10.6449 12.8701 12.9677 13.1424 13.1539 16.2395 16.3768 16.5203 16.7085 17.3519 17.3824 k = 0.4448 0.2568 0.3845 ( 1212 PWs) bands (ev): -66.2473 -66.2223 -53.8851 -53.8751 -44.1693 -44.1692 -22.1660 -22.0888 -4.5915 -4.1535 3.8451 4.0335 5.0036 5.0797 5.2861 5.3864 10.4814 10.5450 12.8524 12.9419 13.1348 13.1376 16.3581 16.4486 16.6477 16.7833 17.3798 17.4129 k = 0.4419 0.2551 0.3940 ( 1219 PWs) bands (ev): -66.3005 -66.2970 -53.9393 -53.9115 -44.1683 -44.1682 -22.1713 -22.0911 -4.5888 -4.1331 3.8466 4.0386 4.9931 5.1126 5.2738 5.4194 10.3706 10.4440 12.8322 12.9143 13.1177 13.1348 16.4561 16.4876 16.8083 16.8759 17.4066 17.4435 k = 0.4390 0.2534 0.4035 ( 1221 PWs) bands (ev): -66.3142 -66.3114 -53.9571 -53.9354 -44.1672 -44.1671 -22.1757 -22.0928 -4.5845 -4.1130 3.8470 4.0406 4.9835 5.1408 5.2718 5.4580 10.2598 10.3430 12.8106 12.8861 13.1028 13.1345 16.5157 16.5299 16.9803 16.9897 17.4332 17.4764 k = 0.4360 0.2518 0.4130 ( 1217 PWs) bands (ev): -66.2439 -66.2302 -53.9319 -53.9110 -44.1660 -44.1659 -22.1786 -22.0935 -4.5791 -4.0927 3.8462 4.0388 4.9773 5.1600 5.2852 5.5012 10.1497 10.2423 12.7881 12.8577 13.0903 13.1360 16.5386 16.5825 17.1174 17.1547 17.4626 17.5158 k = 0.4331 0.2501 0.4225 ( 1217 PWs) bands (ev): -66.2419 -66.2334 -53.9315 -53.9115 -44.1648 -44.1648 -22.1826 -22.0953 -4.5735 -4.0730 3.8426 4.0322 4.9743 5.1682 5.3141 5.5478 10.0394 10.1417 12.7637 12.8295 13.0787 13.1381 16.5566 16.6176 17.2418 17.3153 17.5080 17.5717 k = 0.4302 0.2484 0.4320 ( 1219 PWs) bands (ev): -66.2674 -66.2528 -53.9508 -53.9341 -44.1637 -44.1636 -22.1869 -22.0978 -4.5676 -4.0538 3.8359 4.0204 4.9759 5.1718 5.3534 5.5973 9.9296 10.0417 12.7383 12.8016 13.0677 13.1405 16.5700 16.6405 17.3394 17.4144 17.6163 17.6627 k = 0.4273 0.2467 0.4415 ( 1219 PWs) bands (ev): -66.2704 -66.2504 -53.9503 -53.9345 -44.1625 -44.1625 -22.1907 -22.0998 -4.5610 -4.0349 3.8275 4.0041 4.9828 5.1755 5.3985 5.6493 9.8210 9.9426 12.7125 12.7745 13.0572 13.1430 16.5813 16.6547 17.3985 17.4507 17.7882 17.7974 k = 0.4244 0.2450 0.4510 ( 1217 PWs) bands (ev): -66.2546 -66.2409 -53.9294 -53.9226 -44.1613 -44.1613 -22.1943 -22.1015 -4.5539 -4.0165 3.8169 3.9831 4.9954 5.1817 5.4473 5.7034 9.7138 9.8447 12.6866 12.7484 13.0467 13.1454 16.5905 16.6621 17.4303 17.4661 17.9628 17.9810 k = 0.4215 0.2434 0.4605 ( 1217 PWs) bands (ev): -66.2668 -66.2469 -53.9232 -53.9165 -44.1604 -44.1603 -22.1980 -22.1040 -4.5467 -3.9988 3.8034 3.9579 5.0128 5.1912 5.4983 5.7593 9.6082 9.7481 12.6605 12.7234 13.0354 13.1468 16.5969 16.6637 17.4463 17.4730 18.1451 18.1818 k = 0.4186 0.2417 0.4700 ( 1217 PWs) bands (ev): -66.2700 -66.2449 -53.9224 -53.9166 -44.1592 -44.1592 -22.2015 -22.1062 -4.5389 -3.9818 3.7873 3.9288 5.0349 5.2047 5.5511 5.8168 9.5046 9.6532 12.6350 12.6997 13.0230 13.1472 16.6017 16.6605 17.4529 17.4740 18.3373 18.3875 k = 0.4157 0.2400 0.4795 ( 1221 PWs) bands (ev): -66.2645 -66.2615 -53.9514 -53.9400 -44.1580 -44.1579 -22.2053 -22.1084 -4.5318 -3.9654 3.7678 3.8960 5.0617 5.2226 5.6052 5.8758 9.4034 9.5602 12.6102 12.6771 13.0090 13.1462 16.6049 16.6529 17.4520 17.4700 18.5358 18.5967 k = 0.4128 0.2383 0.4889 ( 1221 PWs) bands (ev): -66.2682 -66.2599 -53.9512 -53.9407 -44.1569 -44.1568 -22.2085 -22.1107 -4.5235 -3.9498 3.7468 3.8612 5.0918 5.2441 5.6603 5.9359 9.3046 9.4693 12.5862 12.6561 12.9933 13.1436 16.6075 16.6426 17.4461 17.4614 18.7393 18.8086 k = 0.4099 0.2366 0.4984 ( 1221 PWs) bands (ev): -66.2717 -66.2581 -53.9509 -53.9412 -44.1558 -44.1557 -22.2114 -22.1129 -4.5150 -3.9351 3.7238 3.8242 5.1251 5.2695 5.7160 5.9971 9.2086 9.3808 12.5633 12.6367 12.9756 13.1392 16.6096 16.6296 17.4353 17.4484 18.9464 19.0226 k = 0.4070 0.2350 0.5079 ( 1219 PWs) bands (ev): -66.2447 -66.2388 -53.9290 -53.9212 -44.1548 -44.1547 -22.2139 -22.1148 -4.5062 -3.9210 3.6992 3.7857 5.1616 5.2988 5.7725 6.0592 9.1159 9.2950 12.5418 12.6188 12.9562 13.1329 16.6121 16.6149 17.4203 17.4312 19.1562 19.2382 k = 0.4041 0.2333 0.5174 ( 1219 PWs) bands (ev): -66.2471 -66.2420 -53.9312 -53.9277 -44.1538 -44.1537 -22.2166 -22.1169 -4.4974 -3.9081 3.6728 3.7459 5.1996 5.3311 5.8286 6.1219 9.0266 9.2120 12.5213 12.6022 12.9343 13.1241 16.5984 16.6149 17.4011 17.4098 19.3680 19.4550 k = 0.4012 0.2316 0.5269 ( 1219 PWs) bands (ev): -66.2453 -66.2451 -53.9308 -53.9282 -44.1528 -44.1527 -22.2190 -22.1191 -4.4886 -3.8960 3.6450 3.7055 5.2394 5.3661 5.8848 6.1850 8.9410 9.1321 12.5020 12.5871 12.9100 13.1131 16.5811 16.6182 17.3782 17.3844 19.5811 19.6724 k = 0.3983 0.2299 0.5364 ( 1224 PWs) bands (ev): -66.2841 -66.2604 -53.9632 -53.9549 -44.1520 -44.1520 -22.2220 -22.1214 -4.4806 -3.8850 3.6157 3.6645 5.2805 5.4033 5.9402 6.2483 8.8595 9.0556 12.4836 12.5731 12.8835 13.0993 16.5627 16.6224 17.3515 17.3552 19.7944 19.8897 k = 0.3953 0.2283 0.5459 ( 1224 PWs) bands (ev): -66.2821 -66.2638 -53.9629 -53.9555 -44.1511 -44.1511 -22.2238 -22.1235 -4.4718 -3.8748 3.5859 3.6236 5.3225 5.4426 5.9952 6.3115 8.7824 8.9830 12.4667 12.5605 12.8553 13.0836 16.5450 16.6281 17.3224 17.3226 20.0082 20.1064 k = 0.3924 0.2266 0.5554 ( 1222 PWs) bands (ev): -66.2767 -66.2485 -53.9552 -53.9358 -44.1503 -44.1503 -22.2254 -22.1253 -4.4630 -3.8656 3.5557 3.5828 5.3650 5.4839 6.0494 6.3743 8.7102 8.9145 12.4511 12.5487 12.8259 13.0660 16.5279 16.6360 17.2869 17.2909 20.2215 20.3217 k = 0.3895 0.2249 0.5649 ( 1222 PWs) bands (ev): -66.2744 -66.2516 -53.9546 -53.9361 -44.1496 -44.1495 -22.2268 -22.1272 -4.4544 -3.8576 3.5247 3.5423 5.4075 5.5258 6.1020 6.4363 8.6430 8.8503 12.4358 12.5374 12.7955 13.0465 16.5114 16.6451 17.2485 17.2574 20.4331 20.5346 k = 0.3866 0.2232 0.5744 ( 1220 PWs) bands (ev): -66.2390 -66.2154 -53.9408 -53.9238 -44.1489 -44.1488 -22.2272 -22.1286 -4.4456 -3.8504 3.4936 3.5023 5.4503 5.5688 6.1530 6.4973 8.5814 8.7909 12.4210 12.5263 12.7653 13.0260 16.4963 16.6563 17.2076 17.2226 20.6424 20.7440 k = 0.3837 0.2215 0.5839 ( 1220 PWs) bands (ev): -66.2366 -66.2184 -53.9401 -53.9240 -44.1483 -44.1482 -22.2280 -22.1303 -4.4373 -3.8445 3.4622 3.4629 5.4921 5.6114 6.2019 6.5566 8.5254 8.7367 12.4057 12.5148 12.7358 13.0046 16.4820 16.6692 17.1649 17.1869 20.8480 20.9482 k = 0.3808 0.2199 0.5934 ( 1220 PWs) bands (ev): -66.2341 -66.2212 -53.9393 -53.9241 -44.1477 -44.1477 -22.2285 -22.1319 -4.4293 -3.8397 3.4243 3.4309 5.5331 5.6536 6.2485 6.6138 8.4755 8.6881 12.3895 12.5023 12.7082 12.9834 16.4688 16.6837 17.1208 17.1509 21.0483 21.1449 k = 0.3779 0.2182 0.6029 ( 1218 PWs) bands (ev): -66.2225 -66.2058 -53.9218 -53.9206 -44.1472 -44.1472 -22.2286 -22.1331 -4.4214 -3.8361 3.3866 3.3998 5.5735 5.6953 6.2924 6.6684 8.4320 8.6455 12.3718 12.4881 12.6840 12.9635 16.4570 16.7000 17.0763 17.1156 21.2416 21.3310 k = 0.3750 0.2165 0.6124 ( 1214 PWs) bands (ev): -66.2015 -66.1636 -53.8839 -53.8790 -44.1468 -44.1468 -22.2282 -22.1337 -4.4137 -3.8332 3.3499 3.3692 5.6130 5.7363 6.3338 6.7198 8.3951 8.6096 12.3527 12.4718 12.6642 12.9454 16.4463 16.7175 17.0322 17.0816 21.4248 21.5010 k = 0.6250-0.0722 0.4082 ( 1214 PWs) bands (ev): -66.2370 -66.1883 -53.9254 -53.9219 -44.1496 -44.1495 -22.2470 -22.1277 -4.5439 -3.8413 2.7178 3.3191 5.8059 6.0690 6.4654 6.7786 8.6288 8.9198 12.0026 12.2105 13.2121 13.4517 15.9253 16.0643 17.6519 17.9902 20.4702 20.8329 k = 0.6200-0.0808 0.4082 ( 1222 PWs) bands (ev): -66.2614 -66.2579 -53.9950 -53.9805 -44.1492 -44.1491 -22.2477 -22.1305 -4.5330 -3.8438 2.6992 3.2770 5.8421 6.1044 6.5111 6.8285 8.5474 8.8676 12.0226 12.2296 13.2443 13.4788 15.8571 15.9971 17.5916 17.9301 20.6016 20.9617 k = 0.6150-0.0895 0.4082 ( 1222 PWs) bands (ev): -66.2696 -66.2501 -53.9947 -53.9805 -44.1488 -44.1487 -22.2470 -22.1328 -4.5203 -3.8472 2.6823 3.2356 5.8767 6.1377 6.5530 6.8801 8.4744 8.8202 12.0424 12.2472 13.2808 13.5109 15.7892 15.9295 17.5287 17.8656 20.7333 21.0886 k = 0.6100-0.0981 0.4082 ( 1222 PWs) bands (ev): -66.2777 -66.2422 -53.9942 -53.9805 -44.1484 -44.1483 -22.2461 -22.1350 -4.5073 -3.8517 2.6662 3.1947 5.9089 6.1685 6.5911 6.9317 8.4093 8.7773 12.0622 12.2635 13.3208 13.5472 15.7212 15.8614 17.4621 17.7968 20.8629 21.2128 k = 0.6050-0.1068 0.4082 ( 1226 PWs) bands (ev): -66.3342 -66.3334 -54.0184 -54.0025 -44.1483 -44.1482 -22.2462 -22.1386 -4.4947 -3.8578 2.6507 3.1543 5.9389 6.1962 6.6252 6.9817 8.3522 8.7386 12.0828 12.2790 13.3625 13.5870 15.6522 15.7926 17.3916 17.7237 20.9889 21.3328 k = 0.6000-0.1155 0.4082 ( 1230 PWs) bands (ev): -66.3668 -66.3527 -54.0518 -54.0300 -44.1480 -44.1480 -22.2455 -22.1411 -4.4815 -3.8645 2.6356 3.1146 5.9661 6.2222 6.6569 7.0286 8.3041 8.7038 12.1039 12.2951 13.4066 13.6294 15.5849 15.7245 17.3176 17.6467 21.1122 21.4493 k = 0.5950-0.1241 0.4082 ( 1226 PWs) bands (ev): -66.3351 -66.3141 -54.0147 -54.0083 -44.1477 -44.1476 -22.2434 -22.1427 -4.4668 -3.8719 2.6221 3.0760 5.9924 6.2468 6.6867 7.0711 8.2661 8.6731 12.1271 12.3136 13.4518 13.6737 15.5193 15.6581 17.2417 17.5662 21.2338 21.5614 k = 0.5900-0.1328 0.4082 ( 1226 PWs) bands (ev): -66.3274 -66.3225 -54.0143 -54.0085 -44.1474 -44.1474 -22.2417 -22.1450 -4.4521 -3.8804 2.6090 3.0381 6.0161 6.2684 6.7142 7.1079 8.2374 8.6457 12.1519 12.3341 13.4964 13.7187 15.4546 15.5923 17.1625 17.4824 21.3504 21.6678 k = 0.5850-0.1415 0.4082 ( 1228 PWs) bands (ev): -66.3394 -66.3350 -54.0312 -54.0139 -44.1472 -44.1472 -22.2400 -22.1475 -4.4373 -3.8898 2.5966 3.0010 6.0377 6.2873 6.7403 7.1382 8.2178 8.6215 12.1789 12.3579 13.5397 13.7635 15.3920 15.5284 17.0808 17.3956 21.4621 21.7678 k = 0.5800-0.1501 0.4082 ( 1228 PWs) bands (ev): -66.3433 -66.3315 -54.0307 -54.0139 -44.1470 -44.1470 -22.2379 -22.1498 -4.4219 -3.9001 2.5853 2.9650 6.0580 6.3037 6.7652 7.1620 8.2072 8.6002 12.2085 12.3857 13.5807 13.8069 15.3323 15.4673 16.9975 17.3063 21.5688 21.8610 k = 0.5750-0.1588 0.4082 ( 1226 PWs) bands (ev): -66.3317 -66.3176 -54.0087 -53.9995 -44.1468 -44.1468 -22.2355 -22.1519 -4.4060 -3.9111 2.5751 2.9301 6.0774 6.3178 6.7894 7.1794 8.2048 8.5816 12.2411 12.4180 13.6183 13.8476 15.2764 15.4099 16.9133 17.2150 21.6704 21.9469 k = 0.5700-0.1674 0.4082 ( 1226 PWs) bands (ev): -66.3397 -66.3095 -54.0081 -53.9994 -44.1467 -44.1467 -22.2330 -22.1543 -4.3900 -3.9229 2.5658 2.8963 6.0949 6.3288 6.8127 7.1908 8.2090 8.5653 12.2767 12.4548 13.6513 13.8843 15.2252 15.3566 16.8280 17.1220 21.7651 22.0249 k = 0.5650-0.1761 0.4082 ( 1226 PWs) bands (ev): -66.3476 -66.3014 -54.0074 -53.9993 -44.1465 -44.1465 -22.2305 -22.1568 -4.3736 -3.9356 2.5575 2.8638 6.1113 6.3371 6.8355 7.1971 8.2186 8.5509 12.3156 12.4962 13.6785 13.9152 15.1803 15.3087 16.7425 17.0279 21.8532 22.0951 k = 0.5600-0.1848 0.4082 ( 1216 PWs) bands (ev): -66.2366 -66.2315 -53.9295 -53.9056 -44.1463 -44.1463 -22.2267 -22.1576 -4.3560 -3.9481 2.5510 2.8326 6.1287 6.3454 6.8588 7.1997 8.2328 8.5389 12.3589 12.5426 13.6992 13.9390 15.1441 15.2684 16.6587 16.9334 21.9364 22.1584 k = 0.5550-0.1934 0.4082 ( 1224 PWs) bands (ev): -66.3180 -66.3066 -54.0223 -53.9747 -44.1463 -44.1463 -22.2252 -22.1613 -4.3402 -3.9628 2.5447 2.8025 6.1418 6.3477 6.8793 7.1978 8.2484 8.5272 12.4042 12.5924 13.7106 13.9534 15.1149 15.2340 16.5739 16.8385 22.0080 22.2112 k = 0.5500-0.2021 0.4082 ( 1222 PWs) bands (ev): -66.3044 -66.2941 -54.0074 -53.9675 -44.1462 -44.1462 -22.2222 -22.1636 -4.3229 -3.9773 2.5402 2.7740 6.1563 6.3494 6.9008 7.1940 8.2666 8.5171 12.4542 12.6462 13.7138 13.9575 15.0968 15.2086 16.4917 16.7442 22.0755 22.2585 k = 0.5450-0.2107 0.4082 ( 1226 PWs) bands (ev): -66.3392 -66.3168 -54.0495 -54.0063 -44.1461 -44.1461 -22.2198 -22.1666 -4.3061 -3.9925 2.5367 2.7468 6.1682 6.3477 6.9216 7.1878 8.2851 8.5077 12.5073 12.7030 13.7074 13.9501 15.0890 15.1917 16.4115 16.6510 22.1347 22.2986 k = 0.5400-0.2194 0.4082 ( 1222 PWs) bands (ev): -66.3223 -66.2858 -54.0112 -53.9724 -44.1460 -44.1460 -22.2166 -22.1688 -4.2883 -4.0079 2.5350 2.7212 6.1821 6.3461 6.9424 7.1805 8.3041 8.4993 12.5646 12.7623 13.6924 13.9314 15.0921 15.1842 16.3355 16.5597 22.1888 22.3327 k = 0.5350-0.2281 0.4082 ( 1226 PWs) bands (ev): -66.3555 -66.3050 -54.0218 -54.0033 -44.1461 -44.1461 -22.2141 -22.1719 -4.2709 -4.0239 2.5344 2.6972 6.1938 6.3407 6.9624 7.1717 8.3225 8.4908 12.6242 12.8228 13.6688 13.9019 15.1041 15.1847 16.2633 16.4709 22.2355 22.3601 k = 0.5300-0.2367 0.4082 ( 1226 PWs) bands (ev): -66.3479 -66.3133 -54.0223 -54.0033 -44.1460 -44.1460 -22.2110 -22.1748 -4.2530 -4.0404 2.5354 2.6747 6.2062 6.3343 6.9820 7.1620 8.3403 8.4825 12.6866 12.8832 13.6386 13.8631 15.1236 15.1927 16.1972 16.3856 22.2765 22.3823 k = 0.5250-0.2454 0.4082 ( 1226 PWs) bands (ev): -66.3402 -66.3216 -54.0227 -54.0032 -44.1460 -44.1460 -22.2079 -22.1777 -4.2350 -4.0571 2.5379 2.6539 6.2184 6.3267 7.0010 7.1514 8.3572 8.4742 12.7508 12.9412 13.6046 13.8167 15.1482 15.2062 16.1385 16.3050 22.3117 22.3991 k = 0.5200-0.2540 0.4082 ( 1230 PWs) bands (ev): -66.3736 -66.3413 -54.0515 -54.0314 -44.1460 -44.1460 -22.2054 -22.1809 -4.2173 -4.0744 2.5419 2.6346 6.2291 6.3172 7.0192 7.1396 8.3729 8.4655 12.8150 12.9935 13.5706 13.7649 15.1750 15.2227 16.0890 16.2303 22.3413 22.4103 k = 0.5150-0.2627 0.4082 ( 1234 PWs) bands (ev): -66.4067 -66.3587 -54.0666 -54.0647 -44.1461 -44.1461 -22.2028 -22.1842 -4.1995 -4.0919 2.5476 2.6171 6.2398 6.3069 7.0369 7.1272 8.3875 8.4564 12.8784 13.0350 13.5426 13.7101 15.2017 15.2392 16.0513 16.1634 22.3656 22.4171 k = 0.5100-0.2714 0.4082 ( 1234 PWs) bands (ev): -66.3990 -66.3670 -54.0665 -54.0652 -44.1461 -44.1461 -22.1997 -22.1873 -4.1814 -4.1095 2.5550 2.6013 6.2516 6.2967 7.0539 7.1142 8.4012 8.4469 12.9389 13.0588 13.5285 13.6551 15.2258 15.2523 16.0284 16.1067 22.3855 22.4196 k = 0.5050-0.2800 0.4082 ( 1234 PWs) bands (ev): -66.3912 -66.3752 -54.0663 -54.0657 -44.1461 -44.1461 -22.1965 -22.1903 -4.1633 -4.1273 2.5640 2.5872 6.2633 6.2859 7.0701 7.1003 8.4140 8.4367 12.9927 13.0588 13.5346 13.6039 15.2447 15.2586 16.0222 16.0626 22.4007 22.4177 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -66.3832 -66.3832 -54.0661 -54.0661 -44.1461 -44.1461 -22.1934 -22.1934 -4.1452 -4.1452 2.5747 2.5747 6.2747 6.2747 7.0856 7.0856 8.4258 8.4258 13.0349 13.0349 13.5615 13.5615 15.2561 15.2561 16.0338 16.0338 22.4114 22.4114 Writing output data file TcN.save init_run : 1.82s CPU 13.13s WALL ( 1 calls) electrons : 210.60s CPU 216.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.25s CPU 1.28s WALL ( 1 calls) Called by electrons: c_bands : 210.58s CPU 216.53s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.85s WALL ( 1 calls) v_h : 0.01s CPU 0.02s WALL ( 1 calls) v_xc : 0.08s CPU 0.51s WALL ( 1 calls) newd : 0.10s CPU 0.39s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 458 calls) cegterg : 155.53s CPU 156.56s WALL ( 654 calls) Called by sum_band: Called by *egterg: h_psi : 74.67s CPU 79.57s WALL ( 11137 calls) s_psi : 4.05s CPU 4.94s WALL ( 11137 calls) g_psi : 0.06s CPU 0.18s WALL ( 10025 calls) cdiaghg : 56.29s CPU 54.68s WALL ( 10483 calls) cegterg:over : 14.05s CPU 11.80s WALL ( 10025 calls) cegterg:upda : 0.36s CPU 1.42s WALL ( 10025 calls) cegterg:last : 0.52s CPU 1.20s WALL ( 2315 calls) Called by h_psi: h_psi:vloc : 64.54s CPU 69.44s WALL ( 11137 calls) h_psi:vnl : 10.11s CPU 9.86s WALL ( 11137 calls) add_vuspsi : 1.30s CPU 3.32s WALL ( 11137 calls) General routines calbec : 8.79s CPU 6.37s WALL ( 11137 calls) fft : 0.11s CPU 0.88s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 62.01s CPU 66.14s WALL ( 786948 calls) interpolate : 0.03s CPU 0.06s WALL ( 4 calls) davcio : 0.02s CPU 2.38s WALL ( 916 calls) Parallel routines fft_scatter : 41.36s CPU 44.57s WALL ( 786971 calls) PWSCF : 4m 6.19s CPU 5m28.88s WALL This run was terminated on: 11: 4: 9 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=