Program PWSCF v.5.1.1 starts on 26Aug2015 at 12:54:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./AgN.save/ 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 19 11 3 404 165 29 Max 20 12 4 410 181 33 Sum 955 547 163 19579 8393 1459 bravais-lattice index = 14 lattice parameter (alat) = 6.5743 a.u. unit-cell volume = 200.9240 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.574291 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Ag 11.00 107.86820 Ag( 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= 425 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 -0.0045105 0.0063789), wk = 0.0023529 k( 3) = ( 0.0156250 -0.0090211 0.0127578), wk = 0.0023529 k( 4) = ( 0.0234375 -0.0135316 0.0191366), wk = 0.0023529 k( 5) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0023529 k( 6) = ( 0.0390625 -0.0225527 0.0318944), wk = 0.0023529 k( 7) = ( 0.0468750 -0.0270633 0.0382733), wk = 0.0023529 k( 8) = ( 0.0546875 -0.0315738 0.0446522), wk = 0.0023529 k( 9) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0023529 k( 10) = ( 0.0703125 -0.0405949 0.0574099), wk = 0.0023529 k( 11) = ( 0.0781250 -0.0451055 0.0637888), wk = 0.0023529 k( 12) = ( 0.0859375 -0.0496160 0.0701677), wk = 0.0023529 k( 13) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0023529 k( 14) = ( 0.1015625 -0.0586371 0.0829254), wk = 0.0023529 k( 15) = ( 0.1093750 -0.0631477 0.0893043), wk = 0.0023529 k( 16) = ( 0.1171875 -0.0676582 0.0956832), wk = 0.0023529 k( 17) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0023529 k( 18) = ( 0.1328125 -0.0766793 0.1084410), wk = 0.0023529 k( 19) = ( 0.1406250 -0.0811899 0.1148198), wk = 0.0023529 k( 20) = ( 0.1484375 -0.0857004 0.1211987), wk = 0.0023529 k( 21) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0023529 k( 22) = ( 0.1640625 -0.0947215 0.1339565), wk = 0.0023529 k( 23) = ( 0.1718750 -0.0992321 0.1403353), wk = 0.0023529 k( 24) = ( 0.1796875 -0.1037426 0.1467142), wk = 0.0023529 k( 25) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0023529 k( 26) = ( 0.1953125 -0.1127637 0.1594720), wk = 0.0023529 k( 27) = ( 0.2031250 -0.1172743 0.1658509), wk = 0.0023529 k( 28) = ( 0.2109375 -0.1217848 0.1722297), wk = 0.0023529 k( 29) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0023529 k( 30) = ( 0.2265625 -0.1308059 0.1849875), wk = 0.0023529 k( 31) = ( 0.2343750 -0.1353165 0.1913664), wk = 0.0023529 k( 32) = ( 0.2421875 -0.1398270 0.1977453), wk = 0.0023529 k( 33) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0023529 k( 34) = ( 0.2578125 -0.1488481 0.2105030), wk = 0.0023529 k( 35) = ( 0.2656250 -0.1533587 0.2168819), wk = 0.0023529 k( 36) = ( 0.2734375 -0.1578692 0.2232608), wk = 0.0023529 k( 37) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0023529 k( 38) = ( 0.2890625 -0.1668903 0.2360185), wk = 0.0023529 k( 39) = ( 0.2968750 -0.1714009 0.2423974), wk = 0.0023529 k( 40) = ( 0.3046875 -0.1759114 0.2487763), wk = 0.0023529 k( 41) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0023529 k( 42) = ( 0.3203125 -0.1849325 0.2615341), wk = 0.0023529 k( 43) = ( 0.3281250 -0.1894431 0.2679129), wk = 0.0023529 k( 44) = ( 0.3359375 -0.1939536 0.2742918), wk = 0.0023529 k( 45) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0023529 k( 46) = ( 0.3515625 -0.2029747 0.2870496), wk = 0.0023529 k( 47) = ( 0.3593750 -0.2074853 0.2934285), wk = 0.0023529 k( 48) = ( 0.3671875 -0.2119958 0.2998073), wk = 0.0023529 k( 49) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0023529 k( 50) = ( 0.3828125 -0.2210169 0.3125651), wk = 0.0023529 k( 51) = ( 0.3906250 -0.2255274 0.3189440), wk = 0.0023529 k( 52) = ( 0.3984375 -0.2300380 0.3253229), wk = 0.0023529 k( 53) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0023529 k( 54) = ( 0.4140625 -0.2390591 0.3380806), wk = 0.0023529 k( 55) = ( 0.4218750 -0.2435696 0.3444595), wk = 0.0023529 k( 56) = ( 0.4296875 -0.2480802 0.3508384), wk = 0.0023529 k( 57) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0023529 k( 58) = ( 0.4453125 -0.2571013 0.3635961), wk = 0.0023529 k( 59) = ( 0.4531250 -0.2616118 0.3699750), wk = 0.0023529 k( 60) = ( 0.4609375 -0.2661224 0.3763539), wk = 0.0023529 k( 61) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0023529 k( 62) = ( 0.4765625 -0.2751435 0.3891117), wk = 0.0023529 k( 63) = ( 0.4843750 -0.2796540 0.3954905), wk = 0.0023529 k( 64) = ( 0.4921875 -0.2841646 0.4018694), wk = 0.0023529 k( 65) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 66) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 k( 67) = ( 0.5000000 -0.2796540 0.4146272), wk = 0.0023529 k( 68) = ( 0.5000000 -0.2706329 0.4210060), wk = 0.0023529 k( 69) = ( 0.5000000 -0.2616118 0.4273849), wk = 0.0023529 k( 70) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0023529 k( 71) = ( 0.5000000 -0.2435696 0.4401427), wk = 0.0023529 k( 72) = ( 0.5000000 -0.2345485 0.4465216), wk = 0.0023529 k( 73) = ( 0.5000000 -0.2255274 0.4529004), wk = 0.0023529 k( 74) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0023529 k( 75) = ( 0.5000000 -0.2074853 0.4656582), wk = 0.0023529 k( 76) = ( 0.5000000 -0.1984642 0.4720371), wk = 0.0023529 k( 77) = ( 0.5000000 -0.1894431 0.4784160), wk = 0.0023529 k( 78) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0023529 k( 79) = ( 0.5000000 -0.1714009 0.4911737), wk = 0.0023529 k( 80) = ( 0.5000000 -0.1623798 0.4975526), wk = 0.0023529 k( 81) = ( 0.5000000 -0.1533587 0.5039315), wk = 0.0023529 k( 82) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0023529 k( 83) = ( 0.5000000 -0.1353165 0.5166892), wk = 0.0023529 k( 84) = ( 0.5000000 -0.1262954 0.5230681), wk = 0.0023529 k( 85) = ( 0.5000000 -0.1172743 0.5294470), wk = 0.0023529 k( 86) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0023529 k( 87) = ( 0.5000000 -0.0992321 0.5422048), wk = 0.0023529 k( 88) = ( 0.5000000 -0.0902110 0.5485836), wk = 0.0023529 k( 89) = ( 0.5000000 -0.0811899 0.5549625), wk = 0.0023529 k( 90) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0023529 k( 91) = ( 0.5000000 -0.0631477 0.5677203), wk = 0.0023529 k( 92) = ( 0.5000000 -0.0541266 0.5740992), wk = 0.0023529 k( 93) = ( 0.5000000 -0.0451055 0.5804780), wk = 0.0023529 k( 94) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0023529 k( 95) = ( 0.5000000 -0.0270633 0.5932358), wk = 0.0023529 k( 96) = ( 0.5000000 -0.0180422 0.5996147), wk = 0.0023529 k( 97) = ( 0.5000000 -0.0090211 0.6059936), wk = 0.0023529 k( 98) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 99) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 100) = ( 0.4945652 0.0094133 0.6123724), wk = 0.0023529 k( 101) = ( 0.4891304 0.0188266 0.6123724), wk = 0.0023529 k( 102) = ( 0.4836956 0.0282400 0.6123724), wk = 0.0023529 k( 103) = ( 0.4782609 0.0376533 0.6123724), wk = 0.0023529 k( 104) = ( 0.4728261 0.0470666 0.6123724), wk = 0.0023529 k( 105) = ( 0.4673913 0.0564799 0.6123724), wk = 0.0023529 k( 106) = ( 0.4619565 0.0658932 0.6123724), wk = 0.0023529 k( 107) = ( 0.4565217 0.0753066 0.6123724), wk = 0.0023529 k( 108) = ( 0.4510870 0.0847199 0.6123724), wk = 0.0023529 k( 109) = ( 0.4456522 0.0941332 0.6123724), wk = 0.0023529 k( 110) = ( 0.4402174 0.1035465 0.6123724), wk = 0.0023529 k( 111) = ( 0.4347826 0.1129598 0.6123724), wk = 0.0023529 k( 112) = ( 0.4293478 0.1223731 0.6123724), wk = 0.0023529 k( 113) = ( 0.4239130 0.1317865 0.6123724), wk = 0.0023529 k( 114) = ( 0.4184783 0.1411998 0.6123724), wk = 0.0023529 k( 115) = ( 0.4130435 0.1506131 0.6123724), wk = 0.0023529 k( 116) = ( 0.4076087 0.1600264 0.6123724), wk = 0.0023529 k( 117) = ( 0.4021739 0.1694398 0.6123724), wk = 0.0023529 k( 118) = ( 0.3967391 0.1788531 0.6123724), wk = 0.0023529 k( 119) = ( 0.3913044 0.1882664 0.6123724), wk = 0.0023529 k( 120) = ( 0.3858696 0.1976797 0.6123724), wk = 0.0023529 k( 121) = ( 0.3804348 0.2070930 0.6123724), wk = 0.0023529 k( 122) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 123) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 124) = ( 0.3694853 0.2133224 0.6033670), wk = 0.0023529 k( 125) = ( 0.3639706 0.2101385 0.5943615), wk = 0.0023529 k( 126) = ( 0.3584559 0.2069546 0.5853560), wk = 0.0023529 k( 127) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0023529 k( 128) = ( 0.3474265 0.2005868 0.5673450), wk = 0.0023529 k( 129) = ( 0.3419118 0.1974028 0.5583396), wk = 0.0023529 k( 130) = ( 0.3363971 0.1942189 0.5493341), wk = 0.0023529 k( 131) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0023529 k( 132) = ( 0.3253677 0.1878511 0.5313231), wk = 0.0023529 k( 133) = ( 0.3198529 0.1846672 0.5223177), wk = 0.0023529 k( 134) = ( 0.3143382 0.1814833 0.5133122), wk = 0.0023529 k( 135) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0023529 k( 136) = ( 0.3033088 0.1751154 0.4953012), wk = 0.0023529 k( 137) = ( 0.2977941 0.1719315 0.4862958), wk = 0.0023529 k( 138) = ( 0.2922794 0.1687476 0.4772903), wk = 0.0023529 k( 139) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0023529 k( 140) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0023529 k( 141) = ( 0.2757353 0.1591958 0.4502739), wk = 0.0023529 k( 142) = ( 0.2702206 0.1560119 0.4412684), wk = 0.0023529 k( 143) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0023529 k( 144) = ( 0.2591912 0.1496441 0.4232574), wk = 0.0023529 k( 145) = ( 0.2536765 0.1464602 0.4142519), wk = 0.0023529 k( 146) = ( 0.2481618 0.1432763 0.4052465), wk = 0.0023529 k( 147) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0023529 k( 148) = ( 0.2371323 0.1369084 0.3872355), wk = 0.0023529 k( 149) = ( 0.2316177 0.1337245 0.3782300), wk = 0.0023529 k( 150) = ( 0.2261029 0.1305406 0.3692246), wk = 0.0023529 k( 151) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0023529 k( 152) = ( 0.2150735 0.1241728 0.3512136), wk = 0.0023529 k( 153) = ( 0.2095588 0.1209888 0.3422081), wk = 0.0023529 k( 154) = ( 0.2040441 0.1178049 0.3332027), wk = 0.0023529 k( 155) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0023529 k( 156) = ( 0.1930147 0.1114371 0.3151917), wk = 0.0023529 k( 157) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0023529 k( 158) = ( 0.1819853 0.1050693 0.2971807), wk = 0.0023529 k( 159) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0023529 k( 160) = ( 0.1709559 0.0987014 0.2791698), wk = 0.0023529 k( 161) = ( 0.1654412 0.0955175 0.2701643), wk = 0.0023529 k( 162) = ( 0.1599265 0.0923336 0.2611588), wk = 0.0023529 k( 163) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0023529 k( 164) = ( 0.1488971 0.0859658 0.2431479), wk = 0.0023529 k( 165) = ( 0.1433823 0.0827818 0.2341424), wk = 0.0023529 k( 166) = ( 0.1378677 0.0795979 0.2251369), wk = 0.0023529 k( 167) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0023529 k( 168) = ( 0.1268382 0.0732301 0.2071260), wk = 0.0023529 k( 169) = ( 0.1213235 0.0700462 0.1981205), wk = 0.0023529 k( 170) = ( 0.1158088 0.0668623 0.1891150), wk = 0.0023529 k( 171) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0023529 k( 172) = ( 0.1047794 0.0604944 0.1711041), wk = 0.0023529 k( 173) = ( 0.0992647 0.0573105 0.1620986), wk = 0.0023529 k( 174) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0023529 k( 175) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0023529 k( 176) = ( 0.0827206 0.0477588 0.1350822), wk = 0.0023529 k( 177) = ( 0.0772059 0.0445748 0.1260767), wk = 0.0023529 k( 178) = ( 0.0716912 0.0413909 0.1170712), wk = 0.0023529 k( 179) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0023529 k( 180) = ( 0.0606618 0.0350231 0.0990603), wk = 0.0023529 k( 181) = ( 0.0551471 0.0318392 0.0900548), wk = 0.0023529 k( 182) = ( 0.0496323 0.0286553 0.0810493), wk = 0.0023529 k( 183) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0023529 k( 184) = ( 0.0386029 0.0222874 0.0630383), wk = 0.0023529 k( 185) = ( 0.0330882 0.0191035 0.0540329), wk = 0.0023529 k( 186) = ( 0.0275735 0.0159196 0.0450274), wk = 0.0023529 k( 187) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0023529 k( 188) = ( 0.0165441 0.0095518 0.0270164), wk = 0.0023529 k( 189) = ( 0.0110294 0.0063678 0.0180110), wk = 0.0023529 k( 190) = ( 0.0055147 0.0031839 0.0090055), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0051549 0.0036451), wk = 0.0023529 k( 194) = ( 0.0178571 0.0103098 0.0072901), wk = 0.0023529 k( 195) = ( 0.0267857 0.0154647 0.0109352), wk = 0.0023529 k( 196) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0023529 k( 197) = ( 0.0446429 0.0257746 0.0182254), wk = 0.0023529 k( 198) = ( 0.0535714 0.0309295 0.0218704), wk = 0.0023529 k( 199) = ( 0.0625000 0.0360844 0.0255155), wk = 0.0023529 k( 200) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0023529 k( 201) = ( 0.0803571 0.0463942 0.0328057), wk = 0.0023529 k( 202) = ( 0.0892857 0.0515491 0.0364507), wk = 0.0023529 k( 203) = ( 0.0982143 0.0567040 0.0400958), wk = 0.0023529 k( 204) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0023529 k( 205) = ( 0.1160714 0.0670139 0.0473860), wk = 0.0023529 k( 206) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0023529 k( 207) = ( 0.1339286 0.0773237 0.0546761), wk = 0.0023529 k( 208) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0023529 k( 209) = ( 0.1517857 0.0876335 0.0619663), wk = 0.0023529 k( 210) = ( 0.1607143 0.0927884 0.0656113), wk = 0.0023529 k( 211) = ( 0.1696429 0.0979434 0.0692564), wk = 0.0023529 k( 212) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0023529 k( 213) = ( 0.1875000 0.1082532 0.0765466), wk = 0.0023529 k( 214) = ( 0.1964286 0.1134081 0.0801916), wk = 0.0023529 k( 215) = ( 0.2053571 0.1185630 0.0838367), wk = 0.0023529 k( 216) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0023529 k( 217) = ( 0.2232143 0.1288728 0.0911269), wk = 0.0023529 k( 218) = ( 0.2321429 0.1340277 0.0947719), wk = 0.0023529 k( 219) = ( 0.2410714 0.1391827 0.0984170), wk = 0.0023529 k( 220) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0023529 k( 221) = ( 0.2589286 0.1494925 0.1057071), wk = 0.0023529 k( 222) = ( 0.2678571 0.1546474 0.1093522), wk = 0.0023529 k( 223) = ( 0.2767857 0.1598023 0.1129973), wk = 0.0023529 k( 224) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0023529 k( 225) = ( 0.2946429 0.1701121 0.1202874), wk = 0.0023529 k( 226) = ( 0.3035714 0.1752670 0.1239325), wk = 0.0023529 k( 227) = ( 0.3125000 0.1804220 0.1275776), wk = 0.0023529 k( 228) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0023529 k( 229) = ( 0.3303571 0.1907318 0.1348677), wk = 0.0023529 k( 230) = ( 0.3392857 0.1958867 0.1385128), wk = 0.0023529 k( 231) = ( 0.3482143 0.2010416 0.1421579), wk = 0.0023529 k( 232) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0023529 k( 233) = ( 0.3660714 0.2113514 0.1494480), wk = 0.0023529 k( 234) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0023529 k( 235) = ( 0.3839286 0.2216613 0.1567382), wk = 0.0023529 k( 236) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0023529 k( 237) = ( 0.4017857 0.2319711 0.1640283), wk = 0.0023529 k( 238) = ( 0.4107143 0.2371260 0.1676734), wk = 0.0023529 k( 239) = ( 0.4196429 0.2422809 0.1713185), wk = 0.0023529 k( 240) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0023529 k( 241) = ( 0.4375000 0.2525907 0.1786086), wk = 0.0023529 k( 242) = ( 0.4464286 0.2577457 0.1822537), wk = 0.0023529 k( 243) = ( 0.4553571 0.2629006 0.1858988), wk = 0.0023529 k( 244) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0023529 k( 245) = ( 0.4732143 0.2732104 0.1931889), wk = 0.0023529 k( 246) = ( 0.4821429 0.2783653 0.1968340), wk = 0.0023529 k( 247) = ( 0.4910714 0.2835202 0.2004791), wk = 0.0023529 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 249) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 250) = ( 0.5031250 0.2796540 0.2092272), wk = 0.0023529 k( 251) = ( 0.5062500 0.2706329 0.2143304), wk = 0.0023529 k( 252) = ( 0.5093750 0.2616118 0.2194335), wk = 0.0023529 k( 253) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0023529 k( 254) = ( 0.5156250 0.2435696 0.2296397), wk = 0.0023529 k( 255) = ( 0.5187500 0.2345485 0.2347428), wk = 0.0023529 k( 256) = ( 0.5218750 0.2255274 0.2398459), wk = 0.0023529 k( 257) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0023529 k( 258) = ( 0.5281250 0.2074853 0.2500521), wk = 0.0023529 k( 259) = ( 0.5312500 0.1984642 0.2551552), wk = 0.0023529 k( 260) = ( 0.5343750 0.1894431 0.2602583), wk = 0.0023529 k( 261) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0023529 k( 262) = ( 0.5406250 0.1714009 0.2704645), wk = 0.0023529 k( 263) = ( 0.5437500 0.1623798 0.2755676), wk = 0.0023529 k( 264) = ( 0.5468750 0.1533587 0.2806707), wk = 0.0023529 k( 265) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0023529 k( 266) = ( 0.5531250 0.1353165 0.2908769), wk = 0.0023529 k( 267) = ( 0.5562500 0.1262954 0.2959800), wk = 0.0023529 k( 268) = ( 0.5593750 0.1172743 0.3010831), wk = 0.0023529 k( 269) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0023529 k( 270) = ( 0.5656250 0.0992321 0.3112893), wk = 0.0023529 k( 271) = ( 0.5687500 0.0902110 0.3163924), wk = 0.0023529 k( 272) = ( 0.5718750 0.0811899 0.3214955), wk = 0.0023529 k( 273) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0023529 k( 274) = ( 0.5781250 0.0631477 0.3317017), wk = 0.0023529 k( 275) = ( 0.5812500 0.0541266 0.3368048), wk = 0.0023529 k( 276) = ( 0.5843750 0.0451055 0.3419079), wk = 0.0023529 k( 277) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0023529 k( 278) = ( 0.5906250 0.0270633 0.3521142), wk = 0.0023529 k( 279) = ( 0.5937500 0.0180422 0.3572173), wk = 0.0023529 k( 280) = ( 0.5968750 0.0090211 0.3623204), wk = 0.0023529 k( 281) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0023529 k( 282) = ( 0.6031250 -0.0090211 0.3725266), wk = 0.0023529 k( 283) = ( 0.6062500 -0.0180422 0.3776297), wk = 0.0023529 k( 284) = ( 0.6093750 -0.0270633 0.3827328), wk = 0.0023529 k( 285) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0023529 k( 286) = ( 0.6156250 -0.0451055 0.3929390), wk = 0.0023529 k( 287) = ( 0.6187500 -0.0541266 0.3980421), wk = 0.0023529 k( 288) = ( 0.6218750 -0.0631477 0.4031452), wk = 0.0023529 k( 289) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 290) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 291) = ( 0.6195652 -0.0690310 0.4171232), wk = 0.0023529 k( 292) = ( 0.6141304 -0.0658932 0.4259982), wk = 0.0023529 k( 293) = ( 0.6086957 -0.0627555 0.4348732), wk = 0.0023529 k( 294) = ( 0.6032609 -0.0596177 0.4437481), wk = 0.0023529 k( 295) = ( 0.5978261 -0.0564799 0.4526231), wk = 0.0023529 k( 296) = ( 0.5923913 -0.0533421 0.4614981), wk = 0.0023529 k( 297) = ( 0.5869565 -0.0502044 0.4703730), wk = 0.0023529 k( 298) = ( 0.5815217 -0.0470666 0.4792480), wk = 0.0023529 k( 299) = ( 0.5760870 -0.0439288 0.4881230), wk = 0.0023529 k( 300) = ( 0.5706522 -0.0407910 0.4969979), wk = 0.0023529 k( 301) = ( 0.5652174 -0.0376533 0.5058729), wk = 0.0023529 k( 302) = ( 0.5597826 -0.0345155 0.5147478), wk = 0.0023529 k( 303) = ( 0.5543478 -0.0313777 0.5236228), wk = 0.0023529 k( 304) = ( 0.5489130 -0.0282400 0.5324978), wk = 0.0023529 k( 305) = ( 0.5434783 -0.0251022 0.5413727), wk = 0.0023529 k( 306) = ( 0.5380435 -0.0219644 0.5502477), wk = 0.0023529 k( 307) = ( 0.5326087 -0.0188266 0.5591227), wk = 0.0023529 k( 308) = ( 0.5271739 -0.0156889 0.5679976), wk = 0.0023529 k( 309) = ( 0.5217391 -0.0125511 0.5768726), wk = 0.0023529 k( 310) = ( 0.5163043 -0.0094133 0.5857475), wk = 0.0023529 k( 311) = ( 0.5108696 -0.0062755 0.5946225), wk = 0.0023529 k( 312) = ( 0.5054348 -0.0031378 0.6034975), wk = 0.0023529 k( 313) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 314) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0023529 k( 315) = ( 0.5000000 0.0062755 0.6034975), wk = 0.0023529 k( 316) = ( 0.5000000 0.0125511 0.5946225), wk = 0.0023529 k( 317) = ( 0.5000000 0.0188266 0.5857475), wk = 0.0023529 k( 318) = ( 0.5000000 0.0251022 0.5768726), wk = 0.0023529 k( 319) = ( 0.5000000 0.0313777 0.5679976), wk = 0.0023529 k( 320) = ( 0.5000000 0.0376533 0.5591227), wk = 0.0023529 k( 321) = ( 0.5000000 0.0439288 0.5502477), wk = 0.0023529 k( 322) = ( 0.5000000 0.0502044 0.5413727), wk = 0.0023529 k( 323) = ( 0.5000000 0.0564799 0.5324978), wk = 0.0023529 k( 324) = ( 0.5000000 0.0627555 0.5236228), wk = 0.0023529 k( 325) = ( 0.5000000 0.0690310 0.5147478), wk = 0.0023529 k( 326) = ( 0.5000000 0.0753066 0.5058729), wk = 0.0023529 k( 327) = ( 0.5000000 0.0815821 0.4969979), wk = 0.0023529 k( 328) = ( 0.5000000 0.0878577 0.4881230), wk = 0.0023529 k( 329) = ( 0.5000000 0.0941332 0.4792480), wk = 0.0023529 k( 330) = ( 0.5000000 0.1004087 0.4703730), wk = 0.0023529 k( 331) = ( 0.5000000 0.1066843 0.4614981), wk = 0.0023529 k( 332) = ( 0.5000000 0.1129598 0.4526231), wk = 0.0023529 k( 333) = ( 0.5000000 0.1192354 0.4437481), wk = 0.0023529 k( 334) = ( 0.5000000 0.1255109 0.4348732), wk = 0.0023529 k( 335) = ( 0.5000000 0.1317865 0.4259982), wk = 0.0023529 k( 336) = ( 0.5000000 0.1380620 0.4171232), wk = 0.0023529 k( 337) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0023529 k( 338) = ( 0.5000000 0.1506131 0.3993733), wk = 0.0023529 k( 339) = ( 0.5000000 0.1568887 0.3904984), wk = 0.0023529 k( 340) = ( 0.5000000 0.1631642 0.3816234), wk = 0.0023529 k( 341) = ( 0.5000000 0.1694398 0.3727484), wk = 0.0023529 k( 342) = ( 0.5000000 0.1757153 0.3638735), wk = 0.0023529 k( 343) = ( 0.5000000 0.1819909 0.3549985), wk = 0.0023529 k( 344) = ( 0.5000000 0.1882664 0.3461235), wk = 0.0023529 k( 345) = ( 0.5000000 0.1945419 0.3372486), wk = 0.0023529 k( 346) = ( 0.5000000 0.2008175 0.3283736), wk = 0.0023529 k( 347) = ( 0.5000000 0.2070930 0.3194987), wk = 0.0023529 k( 348) = ( 0.5000000 0.2133686 0.3106237), wk = 0.0023529 k( 349) = ( 0.5000000 0.2196441 0.3017487), wk = 0.0023529 k( 350) = ( 0.5000000 0.2259197 0.2928738), wk = 0.0023529 k( 351) = ( 0.5000000 0.2321952 0.2839988), wk = 0.0023529 k( 352) = ( 0.5000000 0.2384708 0.2751238), wk = 0.0023529 k( 353) = ( 0.5000000 0.2447463 0.2662489), wk = 0.0023529 k( 354) = ( 0.5000000 0.2510219 0.2573739), wk = 0.0023529 k( 355) = ( 0.5000000 0.2572974 0.2484990), wk = 0.0023529 k( 356) = ( 0.5000000 0.2635729 0.2396240), wk = 0.0023529 k( 357) = ( 0.5000000 0.2698485 0.2307490), wk = 0.0023529 k( 358) = ( 0.5000000 0.2761240 0.2218741), wk = 0.0023529 k( 359) = ( 0.5000000 0.2823996 0.2129991), wk = 0.0023529 k( 360) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 361) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0023529 k( 362) = ( 0.4968750 0.2868709 0.2143304), wk = 0.0023529 k( 363) = ( 0.4937500 0.2850667 0.2245366), wk = 0.0023529 k( 364) = ( 0.4906250 0.2832625 0.2347428), wk = 0.0023529 k( 365) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0023529 k( 366) = ( 0.4843750 0.2796540 0.2551552), wk = 0.0023529 k( 367) = ( 0.4812500 0.2778498 0.2653614), wk = 0.0023529 k( 368) = ( 0.4781250 0.2760456 0.2755676), wk = 0.0023529 k( 369) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0023529 k( 370) = ( 0.4718750 0.2724372 0.2959800), wk = 0.0023529 k( 371) = ( 0.4687500 0.2706329 0.3061862), wk = 0.0023529 k( 372) = ( 0.4656250 0.2688287 0.3163924), wk = 0.0023529 k( 373) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0023529 k( 374) = ( 0.4593750 0.2652203 0.3368048), wk = 0.0023529 k( 375) = ( 0.4562500 0.2634161 0.3470110), wk = 0.0023529 k( 376) = ( 0.4531250 0.2616118 0.3572173), wk = 0.0023529 k( 377) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0023529 k( 378) = ( 0.4468750 0.2580034 0.3776297), wk = 0.0023529 k( 379) = ( 0.4437500 0.2561992 0.3878359), wk = 0.0023529 k( 380) = ( 0.4406250 0.2543950 0.3980421), wk = 0.0023529 k( 381) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0023529 k( 382) = ( 0.4343750 0.2507865 0.4184545), wk = 0.0023529 k( 383) = ( 0.4312500 0.2489823 0.4286607), wk = 0.0023529 k( 384) = ( 0.4281250 0.2471781 0.4388669), wk = 0.0023529 k( 385) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0023529 k( 386) = ( 0.4218750 0.2435696 0.4592793), wk = 0.0023529 k( 387) = ( 0.4187500 0.2417654 0.4694855), wk = 0.0023529 k( 388) = ( 0.4156250 0.2399612 0.4796917), wk = 0.0023529 k( 389) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0023529 k( 390) = ( 0.4093750 0.2363528 0.5001042), wk = 0.0023529 k( 391) = ( 0.4062500 0.2345485 0.5103104), wk = 0.0023529 k( 392) = ( 0.4031250 0.2327443 0.5205166), wk = 0.0023529 k( 393) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0023529 k( 394) = ( 0.3968750 0.2291359 0.5409290), wk = 0.0023529 k( 395) = ( 0.3937500 0.2273317 0.5511352), wk = 0.0023529 k( 396) = ( 0.3906250 0.2255274 0.5613414), wk = 0.0023529 k( 397) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0023529 k( 398) = ( 0.3843750 0.2219190 0.5817538), wk = 0.0023529 k( 399) = ( 0.3812500 0.2201148 0.5919600), wk = 0.0023529 k( 400) = ( 0.3781250 0.2183106 0.6021662), wk = 0.0023529 k( 401) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0023529 k( 402) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0023529 k( 403) = ( 0.6195652 -0.0815821 0.4082483), wk = 0.0023529 k( 404) = ( 0.6141304 -0.0909954 0.4082483), wk = 0.0023529 k( 405) = ( 0.6086957 -0.1004087 0.4082483), wk = 0.0023529 k( 406) = ( 0.6032609 -0.1098221 0.4082483), wk = 0.0023529 k( 407) = ( 0.5978261 -0.1192354 0.4082483), wk = 0.0023529 k( 408) = ( 0.5923913 -0.1286487 0.4082483), wk = 0.0023529 k( 409) = ( 0.5869565 -0.1380620 0.4082483), wk = 0.0023529 k( 410) = ( 0.5815217 -0.1474753 0.4082483), wk = 0.0023529 k( 411) = ( 0.5760870 -0.1568887 0.4082483), wk = 0.0023529 k( 412) = ( 0.5706522 -0.1663020 0.4082483), wk = 0.0023529 k( 413) = ( 0.5652174 -0.1757153 0.4082483), wk = 0.0023529 k( 414) = ( 0.5597826 -0.1851286 0.4082483), wk = 0.0023529 k( 415) = ( 0.5543478 -0.1945419 0.4082483), wk = 0.0023529 k( 416) = ( 0.5489130 -0.2039553 0.4082483), wk = 0.0023529 k( 417) = ( 0.5434783 -0.2133686 0.4082483), wk = 0.0023529 k( 418) = ( 0.5380435 -0.2227819 0.4082483), wk = 0.0023529 k( 419) = ( 0.5326087 -0.2321952 0.4082483), wk = 0.0023529 k( 420) = ( 0.5271739 -0.2416085 0.4082483), wk = 0.0023529 k( 421) = ( 0.5217391 -0.2510219 0.4082483), wk = 0.0023529 k( 422) = ( 0.5163043 -0.2604352 0.4082483), wk = 0.0023529 k( 423) = ( 0.5108696 -0.2698485 0.4082483), wk = 0.0023529 k( 424) = ( 0.5054348 -0.2792618 0.4082483), wk = 0.0023529 k( 425) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0023529 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 2) = ( 0.0078125 0.0000000 0.0078125), wk = 0.0023529 k( 3) = ( 0.0156250 0.0000000 0.0156250), wk = 0.0023529 k( 4) = ( 0.0234375 0.0000000 0.0234375), wk = 0.0023529 k( 5) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0023529 k( 6) = ( 0.0390625 0.0000000 0.0390625), wk = 0.0023529 k( 7) = ( 0.0468750 0.0000000 0.0468750), wk = 0.0023529 k( 8) = ( 0.0546875 0.0000000 0.0546875), wk = 0.0023529 k( 9) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0023529 k( 10) = ( 0.0703125 0.0000000 0.0703125), wk = 0.0023529 k( 11) = ( 0.0781250 0.0000000 0.0781250), wk = 0.0023529 k( 12) = ( 0.0859375 0.0000000 0.0859375), wk = 0.0023529 k( 13) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0023529 k( 14) = ( 0.1015625 0.0000000 0.1015625), wk = 0.0023529 k( 15) = ( 0.1093750 0.0000000 0.1093750), wk = 0.0023529 k( 16) = ( 0.1171875 0.0000000 0.1171875), wk = 0.0023529 k( 17) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0023529 k( 18) = ( 0.1328125 0.0000000 0.1328125), wk = 0.0023529 k( 19) = ( 0.1406250 0.0000000 0.1406250), wk = 0.0023529 k( 20) = ( 0.1484375 0.0000000 0.1484375), wk = 0.0023529 k( 21) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0023529 k( 22) = ( 0.1640625 0.0000000 0.1640625), wk = 0.0023529 k( 23) = ( 0.1718750 0.0000000 0.1718750), wk = 0.0023529 k( 24) = ( 0.1796875 0.0000000 0.1796875), wk = 0.0023529 k( 25) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0023529 k( 26) = ( 0.1953125 0.0000000 0.1953125), wk = 0.0023529 k( 27) = ( 0.2031250 0.0000000 0.2031250), wk = 0.0023529 k( 28) = ( 0.2109375 0.0000000 0.2109375), wk = 0.0023529 k( 29) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0023529 k( 30) = ( 0.2265625 0.0000000 0.2265625), wk = 0.0023529 k( 31) = ( 0.2343750 0.0000000 0.2343750), wk = 0.0023529 k( 32) = ( 0.2421875 0.0000000 0.2421875), wk = 0.0023529 k( 33) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0023529 k( 34) = ( 0.2578125 0.0000000 0.2578125), wk = 0.0023529 k( 35) = ( 0.2656250 0.0000000 0.2656250), wk = 0.0023529 k( 36) = ( 0.2734375 0.0000000 0.2734375), wk = 0.0023529 k( 37) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0023529 k( 38) = ( 0.2890625 0.0000000 0.2890625), wk = 0.0023529 k( 39) = ( 0.2968750 0.0000000 0.2968750), wk = 0.0023529 k( 40) = ( 0.3046875 0.0000000 0.3046875), wk = 0.0023529 k( 41) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0023529 k( 42) = ( 0.3203125 0.0000000 0.3203125), wk = 0.0023529 k( 43) = ( 0.3281250 0.0000000 0.3281250), wk = 0.0023529 k( 44) = ( 0.3359375 0.0000000 0.3359375), wk = 0.0023529 k( 45) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0023529 k( 46) = ( 0.3515625 0.0000000 0.3515625), wk = 0.0023529 k( 47) = ( 0.3593750 0.0000000 0.3593750), wk = 0.0023529 k( 48) = ( 0.3671875 0.0000000 0.3671875), wk = 0.0023529 k( 49) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0023529 k( 50) = ( 0.3828125 0.0000000 0.3828125), wk = 0.0023529 k( 51) = ( 0.3906250 0.0000000 0.3906250), wk = 0.0023529 k( 52) = ( 0.3984375 0.0000000 0.3984375), wk = 0.0023529 k( 53) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0023529 k( 54) = ( 0.4140625 0.0000000 0.4140625), wk = 0.0023529 k( 55) = ( 0.4218750 0.0000000 0.4218750), wk = 0.0023529 k( 56) = ( 0.4296875 0.0000000 0.4296875), wk = 0.0023529 k( 57) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0023529 k( 58) = ( 0.4453125 0.0000000 0.4453125), wk = 0.0023529 k( 59) = ( 0.4531250 0.0000000 0.4531250), wk = 0.0023529 k( 60) = ( 0.4609375 0.0000000 0.4609375), wk = 0.0023529 k( 61) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0023529 k( 62) = ( 0.4765625 0.0000000 0.4765625), wk = 0.0023529 k( 63) = ( 0.4843750 0.0000000 0.4843750), wk = 0.0023529 k( 64) = ( 0.4921875 0.0000000 0.4921875), wk = 0.0023529 k( 65) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 66) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 k( 67) = ( 0.5000000 0.0078125 0.5078125), wk = 0.0023529 k( 68) = ( 0.5000000 0.0156250 0.5156250), wk = 0.0023529 k( 69) = ( 0.5000000 0.0234375 0.5234375), wk = 0.0023529 k( 70) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0023529 k( 71) = ( 0.5000000 0.0390625 0.5390625), wk = 0.0023529 k( 72) = ( 0.5000000 0.0468750 0.5468750), wk = 0.0023529 k( 73) = ( 0.5000000 0.0546875 0.5546875), wk = 0.0023529 k( 74) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0023529 k( 75) = ( 0.5000000 0.0703125 0.5703125), wk = 0.0023529 k( 76) = ( 0.5000000 0.0781250 0.5781250), wk = 0.0023529 k( 77) = ( 0.5000000 0.0859375 0.5859375), wk = 0.0023529 k( 78) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0023529 k( 79) = ( 0.5000000 0.1015625 0.6015625), wk = 0.0023529 k( 80) = ( 0.5000000 0.1093750 0.6093750), wk = 0.0023529 k( 81) = ( 0.5000000 0.1171875 0.6171875), wk = 0.0023529 k( 82) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0023529 k( 83) = ( 0.5000000 0.1328125 0.6328125), wk = 0.0023529 k( 84) = ( 0.5000000 0.1406250 0.6406250), wk = 0.0023529 k( 85) = ( 0.5000000 0.1484375 0.6484375), wk = 0.0023529 k( 86) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0023529 k( 87) = ( 0.5000000 0.1640625 0.6640625), wk = 0.0023529 k( 88) = ( 0.5000000 0.1718750 0.6718750), wk = 0.0023529 k( 89) = ( 0.5000000 0.1796875 0.6796875), wk = 0.0023529 k( 90) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0023529 k( 91) = ( 0.5000000 0.1953125 0.6953125), wk = 0.0023529 k( 92) = ( 0.5000000 0.2031250 0.7031250), wk = 0.0023529 k( 93) = ( 0.5000000 0.2109375 0.7109375), wk = 0.0023529 k( 94) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0023529 k( 95) = ( 0.5000000 0.2265625 0.7265625), wk = 0.0023529 k( 96) = ( 0.5000000 0.2343750 0.7343750), wk = 0.0023529 k( 97) = ( 0.5000000 0.2421875 0.7421875), wk = 0.0023529 k( 98) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 99) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 100) = ( 0.4945652 0.2554348 0.7500000), wk = 0.0023529 k( 101) = ( 0.4891304 0.2608696 0.7500000), wk = 0.0023529 k( 102) = ( 0.4836956 0.2663044 0.7500000), wk = 0.0023529 k( 103) = ( 0.4782609 0.2717391 0.7500000), wk = 0.0023529 k( 104) = ( 0.4728261 0.2771739 0.7500000), wk = 0.0023529 k( 105) = ( 0.4673913 0.2826087 0.7500000), wk = 0.0023529 k( 106) = ( 0.4619565 0.2880435 0.7500000), wk = 0.0023529 k( 107) = ( 0.4565217 0.2934783 0.7500000), wk = 0.0023529 k( 108) = ( 0.4510870 0.2989130 0.7500000), wk = 0.0023529 k( 109) = ( 0.4456522 0.3043478 0.7500000), wk = 0.0023529 k( 110) = ( 0.4402174 0.3097826 0.7500000), wk = 0.0023529 k( 111) = ( 0.4347826 0.3152174 0.7500000), wk = 0.0023529 k( 112) = ( 0.4293478 0.3206522 0.7500000), wk = 0.0023529 k( 113) = ( 0.4239130 0.3260870 0.7500000), wk = 0.0023529 k( 114) = ( 0.4184783 0.3315217 0.7500000), wk = 0.0023529 k( 115) = ( 0.4130435 0.3369565 0.7500000), wk = 0.0023529 k( 116) = ( 0.4076087 0.3423913 0.7500000), wk = 0.0023529 k( 117) = ( 0.4021739 0.3478261 0.7500000), wk = 0.0023529 k( 118) = ( 0.3967391 0.3532609 0.7500000), wk = 0.0023529 k( 119) = ( 0.3913044 0.3586956 0.7500000), wk = 0.0023529 k( 120) = ( 0.3858696 0.3641304 0.7500000), wk = 0.0023529 k( 121) = ( 0.3804348 0.3695652 0.7500000), wk = 0.0023529 k( 122) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 123) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 124) = ( 0.3694853 0.3694853 0.7389706), wk = 0.0023529 k( 125) = ( 0.3639706 0.3639706 0.7279412), wk = 0.0023529 k( 126) = ( 0.3584559 0.3584559 0.7169118), wk = 0.0023529 k( 127) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0023529 k( 128) = ( 0.3474265 0.3474265 0.6948529), wk = 0.0023529 k( 129) = ( 0.3419118 0.3419118 0.6838235), wk = 0.0023529 k( 130) = ( 0.3363971 0.3363971 0.6727941), wk = 0.0023529 k( 131) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0023529 k( 132) = ( 0.3253677 0.3253677 0.6507353), wk = 0.0023529 k( 133) = ( 0.3198529 0.3198529 0.6397059), wk = 0.0023529 k( 134) = ( 0.3143382 0.3143382 0.6286765), wk = 0.0023529 k( 135) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0023529 k( 136) = ( 0.3033088 0.3033088 0.6066177), wk = 0.0023529 k( 137) = ( 0.2977941 0.2977941 0.5955882), wk = 0.0023529 k( 138) = ( 0.2922794 0.2922794 0.5845588), wk = 0.0023529 k( 139) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0023529 k( 140) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0023529 k( 141) = ( 0.2757353 0.2757353 0.5514706), wk = 0.0023529 k( 142) = ( 0.2702206 0.2702206 0.5404412), wk = 0.0023529 k( 143) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0023529 k( 144) = ( 0.2591912 0.2591912 0.5183823), wk = 0.0023529 k( 145) = ( 0.2536765 0.2536765 0.5073529), wk = 0.0023529 k( 146) = ( 0.2481618 0.2481618 0.4963235), wk = 0.0023529 k( 147) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0023529 k( 148) = ( 0.2371323 0.2371323 0.4742647), wk = 0.0023529 k( 149) = ( 0.2316177 0.2316177 0.4632353), wk = 0.0023529 k( 150) = ( 0.2261029 0.2261029 0.4522059), wk = 0.0023529 k( 151) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0023529 k( 152) = ( 0.2150735 0.2150735 0.4301471), wk = 0.0023529 k( 153) = ( 0.2095588 0.2095588 0.4191177), wk = 0.0023529 k( 154) = ( 0.2040441 0.2040441 0.4080882), wk = 0.0023529 k( 155) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0023529 k( 156) = ( 0.1930147 0.1930147 0.3860294), wk = 0.0023529 k( 157) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0023529 k( 158) = ( 0.1819853 0.1819853 0.3639706), wk = 0.0023529 k( 159) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0023529 k( 160) = ( 0.1709559 0.1709559 0.3419118), wk = 0.0023529 k( 161) = ( 0.1654412 0.1654412 0.3308823), wk = 0.0023529 k( 162) = ( 0.1599265 0.1599265 0.3198529), wk = 0.0023529 k( 163) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0023529 k( 164) = ( 0.1488971 0.1488971 0.2977941), wk = 0.0023529 k( 165) = ( 0.1433823 0.1433823 0.2867647), wk = 0.0023529 k( 166) = ( 0.1378677 0.1378677 0.2757353), wk = 0.0023529 k( 167) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0023529 k( 168) = ( 0.1268382 0.1268382 0.2536765), wk = 0.0023529 k( 169) = ( 0.1213235 0.1213235 0.2426471), wk = 0.0023529 k( 170) = ( 0.1158088 0.1158088 0.2316177), wk = 0.0023529 k( 171) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0023529 k( 172) = ( 0.1047794 0.1047794 0.2095588), wk = 0.0023529 k( 173) = ( 0.0992647 0.0992647 0.1985294), wk = 0.0023529 k( 174) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0023529 k( 175) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0023529 k( 176) = ( 0.0827206 0.0827206 0.1654412), wk = 0.0023529 k( 177) = ( 0.0772059 0.0772059 0.1544118), wk = 0.0023529 k( 178) = ( 0.0716912 0.0716912 0.1433823), wk = 0.0023529 k( 179) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0023529 k( 180) = ( 0.0606618 0.0606618 0.1213235), wk = 0.0023529 k( 181) = ( 0.0551471 0.0551471 0.1102941), wk = 0.0023529 k( 182) = ( 0.0496323 0.0496324 0.0992647), wk = 0.0023529 k( 183) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0023529 k( 184) = ( 0.0386029 0.0386029 0.0772059), wk = 0.0023529 k( 185) = ( 0.0330882 0.0330882 0.0661765), wk = 0.0023529 k( 186) = ( 0.0275735 0.0275735 0.0551471), wk = 0.0023529 k( 187) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0023529 k( 188) = ( 0.0165441 0.0165441 0.0330882), wk = 0.0023529 k( 189) = ( 0.0110294 0.0110294 0.0220588), wk = 0.0023529 k( 190) = ( 0.0055147 0.0055147 0.0110294), wk = 0.0023529 k( 191) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 192) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0023529 k( 193) = ( 0.0089286 0.0089286 0.0089286), wk = 0.0023529 k( 194) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0023529 k( 195) = ( 0.0267857 0.0267857 0.0267857), wk = 0.0023529 k( 196) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0023529 k( 197) = ( 0.0446429 0.0446429 0.0446429), wk = 0.0023529 k( 198) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0023529 k( 199) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0023529 k( 200) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0023529 k( 201) = ( 0.0803571 0.0803571 0.0803571), wk = 0.0023529 k( 202) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0023529 k( 203) = ( 0.0982143 0.0982143 0.0982143), wk = 0.0023529 k( 204) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0023529 k( 205) = ( 0.1160714 0.1160714 0.1160714), wk = 0.0023529 k( 206) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0023529 k( 207) = ( 0.1339286 0.1339286 0.1339286), wk = 0.0023529 k( 208) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0023529 k( 209) = ( 0.1517857 0.1517857 0.1517857), wk = 0.0023529 k( 210) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0023529 k( 211) = ( 0.1696429 0.1696429 0.1696429), wk = 0.0023529 k( 212) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0023529 k( 213) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0023529 k( 214) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0023529 k( 215) = ( 0.2053571 0.2053571 0.2053571), wk = 0.0023529 k( 216) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0023529 k( 217) = ( 0.2232143 0.2232143 0.2232143), wk = 0.0023529 k( 218) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0023529 k( 219) = ( 0.2410714 0.2410714 0.2410714), wk = 0.0023529 k( 220) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0023529 k( 221) = ( 0.2589286 0.2589286 0.2589286), wk = 0.0023529 k( 222) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0023529 k( 223) = ( 0.2767857 0.2767857 0.2767857), wk = 0.0023529 k( 224) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0023529 k( 225) = ( 0.2946429 0.2946429 0.2946429), wk = 0.0023529 k( 226) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0023529 k( 227) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0023529 k( 228) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0023529 k( 229) = ( 0.3303571 0.3303571 0.3303571), wk = 0.0023529 k( 230) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0023529 k( 231) = ( 0.3482143 0.3482143 0.3482143), wk = 0.0023529 k( 232) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0023529 k( 233) = ( 0.3660714 0.3660714 0.3660714), wk = 0.0023529 k( 234) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0023529 k( 235) = ( 0.3839286 0.3839286 0.3839286), wk = 0.0023529 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0023529 k( 237) = ( 0.4017857 0.4017857 0.4017857), wk = 0.0023529 k( 238) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0023529 k( 239) = ( 0.4196429 0.4196429 0.4196429), wk = 0.0023529 k( 240) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0023529 k( 241) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0023529 k( 242) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0023529 k( 243) = ( 0.4553571 0.4553571 0.4553571), wk = 0.0023529 k( 244) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0023529 k( 245) = ( 0.4732143 0.4732143 0.4732143), wk = 0.0023529 k( 246) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0023529 k( 247) = ( 0.4910714 0.4910714 0.4910714), wk = 0.0023529 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 249) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 250) = ( 0.5031250 0.4937500 0.5031250), wk = 0.0023529 k( 251) = ( 0.5062500 0.4875000 0.5062500), wk = 0.0023529 k( 252) = ( 0.5093750 0.4812500 0.5093750), wk = 0.0023529 k( 253) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0023529 k( 254) = ( 0.5156250 0.4687500 0.5156250), wk = 0.0023529 k( 255) = ( 0.5187500 0.4625000 0.5187500), wk = 0.0023529 k( 256) = ( 0.5218750 0.4562500 0.5218750), wk = 0.0023529 k( 257) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0023529 k( 258) = ( 0.5281250 0.4437500 0.5281250), wk = 0.0023529 k( 259) = ( 0.5312500 0.4375000 0.5312500), wk = 0.0023529 k( 260) = ( 0.5343750 0.4312500 0.5343750), wk = 0.0023529 k( 261) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0023529 k( 262) = ( 0.5406250 0.4187500 0.5406250), wk = 0.0023529 k( 263) = ( 0.5437500 0.4125000 0.5437500), wk = 0.0023529 k( 264) = ( 0.5468750 0.4062500 0.5468750), wk = 0.0023529 k( 265) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0023529 k( 266) = ( 0.5531250 0.3937500 0.5531250), wk = 0.0023529 k( 267) = ( 0.5562500 0.3875000 0.5562500), wk = 0.0023529 k( 268) = ( 0.5593750 0.3812500 0.5593750), wk = 0.0023529 k( 269) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0023529 k( 270) = ( 0.5656250 0.3687500 0.5656250), wk = 0.0023529 k( 271) = ( 0.5687500 0.3625000 0.5687500), wk = 0.0023529 k( 272) = ( 0.5718750 0.3562500 0.5718750), wk = 0.0023529 k( 273) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0023529 k( 274) = ( 0.5781250 0.3437500 0.5781250), wk = 0.0023529 k( 275) = ( 0.5812500 0.3375000 0.5812500), wk = 0.0023529 k( 276) = ( 0.5843750 0.3312500 0.5843750), wk = 0.0023529 k( 277) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0023529 k( 278) = ( 0.5906250 0.3187500 0.5906250), wk = 0.0023529 k( 279) = ( 0.5937500 0.3125000 0.5937500), wk = 0.0023529 k( 280) = ( 0.5968750 0.3062500 0.5968750), wk = 0.0023529 k( 281) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0023529 k( 282) = ( 0.6031250 0.2937500 0.6031250), wk = 0.0023529 k( 283) = ( 0.6062500 0.2875000 0.6062500), wk = 0.0023529 k( 284) = ( 0.6093750 0.2812500 0.6093750), wk = 0.0023529 k( 285) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0023529 k( 286) = ( 0.6156250 0.2687500 0.6156250), wk = 0.0023529 k( 287) = ( 0.6187500 0.2625000 0.6187500), wk = 0.0023529 k( 288) = ( 0.6218750 0.2562500 0.6218750), wk = 0.0023529 k( 289) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 290) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 291) = ( 0.6195652 0.2500000 0.6304348), wk = 0.0023529 k( 292) = ( 0.6141304 0.2500000 0.6358696), wk = 0.0023529 k( 293) = ( 0.6086957 0.2500000 0.6413043), wk = 0.0023529 k( 294) = ( 0.6032609 0.2500000 0.6467391), wk = 0.0023529 k( 295) = ( 0.5978261 0.2500000 0.6521739), wk = 0.0023529 k( 296) = ( 0.5923913 0.2500000 0.6576087), wk = 0.0023529 k( 297) = ( 0.5869565 0.2500000 0.6630435), wk = 0.0023529 k( 298) = ( 0.5815217 0.2500000 0.6684783), wk = 0.0023529 k( 299) = ( 0.5760870 0.2500000 0.6739130), wk = 0.0023529 k( 300) = ( 0.5706522 0.2500000 0.6793478), wk = 0.0023529 k( 301) = ( 0.5652174 0.2500000 0.6847826), wk = 0.0023529 k( 302) = ( 0.5597826 0.2500000 0.6902174), wk = 0.0023529 k( 303) = ( 0.5543478 0.2500000 0.6956522), wk = 0.0023529 k( 304) = ( 0.5489130 0.2500000 0.7010870), wk = 0.0023529 k( 305) = ( 0.5434783 0.2500000 0.7065217), wk = 0.0023529 k( 306) = ( 0.5380435 0.2500000 0.7119565), wk = 0.0023529 k( 307) = ( 0.5326087 0.2500000 0.7173913), wk = 0.0023529 k( 308) = ( 0.5271739 0.2500000 0.7228261), wk = 0.0023529 k( 309) = ( 0.5217391 0.2500000 0.7282609), wk = 0.0023529 k( 310) = ( 0.5163043 0.2500000 0.7336957), wk = 0.0023529 k( 311) = ( 0.5108696 0.2500000 0.7391304), wk = 0.0023529 k( 312) = ( 0.5054348 0.2500000 0.7445652), wk = 0.0023529 k( 313) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 314) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0023529 k( 315) = ( 0.5000000 0.2554348 0.7445652), wk = 0.0023529 k( 316) = ( 0.5000000 0.2608696 0.7391304), wk = 0.0023529 k( 317) = ( 0.5000000 0.2663044 0.7336957), wk = 0.0023529 k( 318) = ( 0.5000000 0.2717391 0.7282609), wk = 0.0023529 k( 319) = ( 0.5000000 0.2771739 0.7228261), wk = 0.0023529 k( 320) = ( 0.5000000 0.2826087 0.7173913), wk = 0.0023529 k( 321) = ( 0.5000000 0.2880435 0.7119565), wk = 0.0023529 k( 322) = ( 0.5000000 0.2934783 0.7065217), wk = 0.0023529 k( 323) = ( 0.5000000 0.2989130 0.7010870), wk = 0.0023529 k( 324) = ( 0.5000000 0.3043478 0.6956522), wk = 0.0023529 k( 325) = ( 0.5000000 0.3097826 0.6902174), wk = 0.0023529 k( 326) = ( 0.5000000 0.3152174 0.6847826), wk = 0.0023529 k( 327) = ( 0.5000000 0.3206522 0.6793478), wk = 0.0023529 k( 328) = ( 0.5000000 0.3260870 0.6739130), wk = 0.0023529 k( 329) = ( 0.5000000 0.3315217 0.6684783), wk = 0.0023529 k( 330) = ( 0.5000000 0.3369565 0.6630435), wk = 0.0023529 k( 331) = ( 0.5000000 0.3423913 0.6576087), wk = 0.0023529 k( 332) = ( 0.5000000 0.3478261 0.6521739), wk = 0.0023529 k( 333) = ( 0.5000000 0.3532609 0.6467391), wk = 0.0023529 k( 334) = ( 0.5000000 0.3586956 0.6413044), wk = 0.0023529 k( 335) = ( 0.5000000 0.3641304 0.6358696), wk = 0.0023529 k( 336) = ( 0.5000000 0.3695652 0.6304348), wk = 0.0023529 k( 337) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0023529 k( 338) = ( 0.5000000 0.3804348 0.6195652), wk = 0.0023529 k( 339) = ( 0.5000000 0.3858696 0.6141304), wk = 0.0023529 k( 340) = ( 0.5000000 0.3913044 0.6086957), wk = 0.0023529 k( 341) = ( 0.5000000 0.3967391 0.6032609), wk = 0.0023529 k( 342) = ( 0.5000000 0.4021739 0.5978261), wk = 0.0023529 k( 343) = ( 0.5000000 0.4076087 0.5923913), wk = 0.0023529 k( 344) = ( 0.5000000 0.4130435 0.5869565), wk = 0.0023529 k( 345) = ( 0.5000000 0.4184783 0.5815217), wk = 0.0023529 k( 346) = ( 0.5000000 0.4239130 0.5760870), wk = 0.0023529 k( 347) = ( 0.5000000 0.4293478 0.5706522), wk = 0.0023529 k( 348) = ( 0.5000000 0.4347826 0.5652174), wk = 0.0023529 k( 349) = ( 0.5000000 0.4402174 0.5597826), wk = 0.0023529 k( 350) = ( 0.5000000 0.4456522 0.5543478), wk = 0.0023529 k( 351) = ( 0.5000000 0.4510870 0.5489130), wk = 0.0023529 k( 352) = ( 0.5000000 0.4565217 0.5434783), wk = 0.0023529 k( 353) = ( 0.5000000 0.4619565 0.5380435), wk = 0.0023529 k( 354) = ( 0.5000000 0.4673913 0.5326087), wk = 0.0023529 k( 355) = ( 0.5000000 0.4728261 0.5271739), wk = 0.0023529 k( 356) = ( 0.5000000 0.4782609 0.5217391), wk = 0.0023529 k( 357) = ( 0.5000000 0.4836956 0.5163043), wk = 0.0023529 k( 358) = ( 0.5000000 0.4891304 0.5108696), wk = 0.0023529 k( 359) = ( 0.5000000 0.4945652 0.5054348), wk = 0.0023529 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 361) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0023529 k( 362) = ( 0.4968750 0.4968750 0.5062500), wk = 0.0023529 k( 363) = ( 0.4937500 0.4937500 0.5125000), wk = 0.0023529 k( 364) = ( 0.4906250 0.4906250 0.5187500), wk = 0.0023529 k( 365) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0023529 k( 366) = ( 0.4843750 0.4843750 0.5312500), wk = 0.0023529 k( 367) = ( 0.4812500 0.4812500 0.5375000), wk = 0.0023529 k( 368) = ( 0.4781250 0.4781250 0.5437500), wk = 0.0023529 k( 369) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0023529 k( 370) = ( 0.4718750 0.4718750 0.5562500), wk = 0.0023529 k( 371) = ( 0.4687500 0.4687500 0.5625000), wk = 0.0023529 k( 372) = ( 0.4656250 0.4656250 0.5687500), wk = 0.0023529 k( 373) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0023529 k( 374) = ( 0.4593750 0.4593750 0.5812500), wk = 0.0023529 k( 375) = ( 0.4562500 0.4562500 0.5875000), wk = 0.0023529 k( 376) = ( 0.4531250 0.4531250 0.5937500), wk = 0.0023529 k( 377) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0023529 k( 378) = ( 0.4468750 0.4468750 0.6062500), wk = 0.0023529 k( 379) = ( 0.4437500 0.4437500 0.6125000), wk = 0.0023529 k( 380) = ( 0.4406250 0.4406250 0.6187500), wk = 0.0023529 k( 381) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0023529 k( 382) = ( 0.4343750 0.4343750 0.6312500), wk = 0.0023529 k( 383) = ( 0.4312500 0.4312500 0.6375000), wk = 0.0023529 k( 384) = ( 0.4281250 0.4281250 0.6437500), wk = 0.0023529 k( 385) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0023529 k( 386) = ( 0.4218750 0.4218750 0.6562500), wk = 0.0023529 k( 387) = ( 0.4187500 0.4187500 0.6625000), wk = 0.0023529 k( 388) = ( 0.4156250 0.4156250 0.6687500), wk = 0.0023529 k( 389) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0023529 k( 390) = ( 0.4093750 0.4093750 0.6812500), wk = 0.0023529 k( 391) = ( 0.4062500 0.4062500 0.6875000), wk = 0.0023529 k( 392) = ( 0.4031250 0.4031250 0.6937500), wk = 0.0023529 k( 393) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0023529 k( 394) = ( 0.3968750 0.3968750 0.7062500), wk = 0.0023529 k( 395) = ( 0.3937500 0.3937500 0.7125000), wk = 0.0023529 k( 396) = ( 0.3906250 0.3906250 0.7187500), wk = 0.0023529 k( 397) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0023529 k( 398) = ( 0.3843750 0.3843750 0.7312500), wk = 0.0023529 k( 399) = ( 0.3812500 0.3812500 0.7375000), wk = 0.0023529 k( 400) = ( 0.3781250 0.3781250 0.7437500), wk = 0.0023529 k( 401) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0023529 k( 402) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0023529 k( 403) = ( 0.6195652 0.2391304 0.6195652), wk = 0.0023529 k( 404) = ( 0.6141304 0.2282609 0.6141304), wk = 0.0023529 k( 405) = ( 0.6086957 0.2173913 0.6086957), wk = 0.0023529 k( 406) = ( 0.6032609 0.2065217 0.6032609), wk = 0.0023529 k( 407) = ( 0.5978261 0.1956522 0.5978261), wk = 0.0023529 k( 408) = ( 0.5923913 0.1847826 0.5923913), wk = 0.0023529 k( 409) = ( 0.5869565 0.1739130 0.5869565), wk = 0.0023529 k( 410) = ( 0.5815217 0.1630435 0.5815217), wk = 0.0023529 k( 411) = ( 0.5760870 0.1521739 0.5760870), wk = 0.0023529 k( 412) = ( 0.5706522 0.1413044 0.5706522), wk = 0.0023529 k( 413) = ( 0.5652174 0.1304348 0.5652174), wk = 0.0023529 k( 414) = ( 0.5597826 0.1195652 0.5597826), wk = 0.0023529 k( 415) = ( 0.5543478 0.1086956 0.5543478), wk = 0.0023529 k( 416) = ( 0.5489130 0.0978261 0.5489130), wk = 0.0023529 k( 417) = ( 0.5434783 0.0869565 0.5434783), wk = 0.0023529 k( 418) = ( 0.5380435 0.0760870 0.5380435), wk = 0.0023529 k( 419) = ( 0.5326087 0.0652174 0.5326087), wk = 0.0023529 k( 420) = ( 0.5271739 0.0543478 0.5271739), wk = 0.0023529 k( 421) = ( 0.5217391 0.0434783 0.5217391), wk = 0.0023529 k( 422) = ( 0.5163043 0.0326087 0.5163043), wk = 0.0023529 k( 423) = ( 0.5108696 0.0217391 0.5108696), wk = 0.0023529 k( 424) = ( 0.5054348 0.0108696 0.5054348), wk = 0.0023529 k( 425) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0023529 Dense grid: 19579 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 8393 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 24) NL pseudopotentials 0.02 Mb ( 25, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 408) G-vector shells 0.00 Mb ( 182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 50, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./AgN.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 40.9 secs Computing kpt #: 2 total cpu time spent up to now is 41.1 secs Computing kpt #: 3 total cpu time spent up to now is 41.4 secs Computing kpt #: 4 total cpu time spent up to now is 41.7 secs Computing kpt #: 5 total cpu time spent up to now is 42.0 secs Computing kpt #: 6 total cpu time spent up to now is 42.3 secs Computing kpt #: 7 total cpu time spent up to now is 42.9 secs Computing kpt #: 8 total cpu time spent up to now is 43.2 secs Computing kpt #: 9 total cpu time spent up to now is 43.7 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 44.3 secs Computing kpt #: 12 total cpu time spent up to now is 44.7 secs Computing kpt #: 13 total cpu time spent up to now is 45.1 secs Computing kpt #: 14 total cpu time spent up to now is 45.4 secs Computing kpt #: 15 total cpu time spent up to now is 45.7 secs Computing kpt #: 16 total cpu time spent up to now is 46.0 secs Computing kpt #: 17 total cpu time spent up to now is 46.4 secs Computing kpt #: 18 total cpu time spent up to now is 46.6 secs Computing kpt #: 19 total cpu time spent up to now is 46.9 secs Computing kpt #: 20 total cpu time spent up to now is 47.1 secs Computing kpt #: 21 total cpu time spent up to now is 47.4 secs Computing kpt #: 22 total cpu time spent up to now is 47.8 secs Computing kpt #: 23 total cpu time spent up to now is 48.0 secs Computing kpt #: 24 total cpu time spent up to now is 48.6 secs Computing kpt #: 25 total cpu time spent up to now is 49.1 secs Computing kpt #: 26 total cpu time spent up to now is 49.4 secs Computing kpt #: 27 total cpu time spent up to now is 49.7 secs Computing kpt #: 28 total cpu time spent up to now is 50.0 secs Computing kpt #: 29 total cpu time spent up to now is 50.3 secs Computing kpt #: 30 total cpu time spent up to now is 50.6 secs Computing kpt #: 31 total cpu time spent up to now is 50.8 secs Computing kpt #: 32 total cpu time spent up to now is 51.0 secs Computing kpt #: 33 total cpu time spent up to now is 51.4 secs Computing kpt #: 34 total cpu time spent up to now is 51.6 secs Computing kpt #: 35 total cpu time spent up to now is 51.8 secs Computing kpt #: 36 total cpu time spent up to now is 52.2 secs Computing kpt #: 37 total cpu time spent up to now is 52.5 secs Computing kpt #: 38 total cpu time spent up to now is 52.7 secs Computing kpt #: 39 total cpu time spent up to now is 52.9 secs Computing kpt #: 40 total cpu time spent up to now is 53.1 secs Computing kpt #: 41 total cpu time spent up to now is 53.4 secs Computing kpt #: 42 total cpu time spent up to now is 53.6 secs Computing kpt #: 43 total cpu time spent up to now is 53.8 secs Computing kpt #: 44 total cpu time spent up to now is 53.9 secs Computing kpt #: 45 total cpu time spent up to now is 54.1 secs Computing kpt #: 46 total cpu time spent up to now is 54.3 secs Computing kpt #: 47 total cpu time spent up to now is 54.5 secs Computing kpt #: 48 total cpu time spent up to now is 54.9 secs Computing kpt #: 49 total cpu time spent up to now is 55.1 secs Computing kpt #: 50 total cpu time spent up to now is 55.3 secs Computing kpt #: 51 total cpu time spent up to now is 55.6 secs Computing kpt #: 52 total cpu time spent up to now is 55.9 secs Computing kpt #: 53 total cpu time spent up to now is 56.2 secs Computing kpt #: 54 total cpu time spent up to now is 56.5 secs Computing kpt #: 55 total cpu time spent up to now is 56.7 secs Computing kpt #: 56 total cpu time spent up to now is 57.1 secs Computing kpt #: 57 total cpu time spent up to now is 57.3 secs Computing kpt #: 58 total cpu time spent up to now is 57.6 secs Computing kpt #: 59 total cpu time spent up to now is 57.8 secs Computing kpt #: 60 total cpu time spent up to now is 58.0 secs Computing kpt #: 61 total cpu time spent up to now is 58.2 secs Computing kpt #: 62 total cpu time spent up to now is 58.4 secs Computing kpt #: 63 total cpu time spent up to now is 58.6 secs Computing kpt #: 64 total cpu time spent up to now is 58.8 secs Computing kpt #: 65 total cpu time spent up to now is 59.0 secs Computing kpt #: 66 total cpu time spent up to now is 59.2 secs Computing kpt #: 67 total cpu time spent up to now is 59.4 secs Computing kpt #: 68 total cpu time spent up to now is 59.8 secs Computing kpt #: 69 total cpu time spent up to now is 60.1 secs Computing kpt #: 70 total cpu time spent up to now is 60.4 secs Computing kpt #: 71 total cpu time spent up to now is 60.7 secs Computing kpt #: 72 total cpu time spent up to now is 60.9 secs Computing kpt #: 73 total cpu time spent up to now is 61.1 secs Computing kpt #: 74 total cpu time spent up to now is 61.4 secs Computing kpt #: 75 total cpu time spent up to now is 61.8 secs Computing kpt #: 76 total cpu time spent up to now is 62.4 secs Computing kpt #: 77 total cpu time spent up to now is 62.9 secs Computing kpt #: 78 total cpu time spent up to now is 63.3 secs Computing kpt #: 79 total cpu time spent up to now is 63.5 secs Computing kpt #: 80 total cpu time spent up to now is 63.8 secs Computing kpt #: 81 total cpu time spent up to now is 64.0 secs Computing kpt #: 82 total cpu time spent up to now is 64.3 secs Computing kpt #: 83 total cpu time spent up to now is 64.6 secs Computing kpt #: 84 total cpu time spent up to now is 64.8 secs Computing kpt #: 85 total cpu time spent up to now is 65.1 secs Computing kpt #: 86 total cpu time spent up to now is 65.3 secs Computing kpt #: 87 total cpu time spent up to now is 65.7 secs Computing kpt #: 88 total cpu time spent up to now is 66.0 secs Computing kpt #: 89 total cpu time spent up to now is 66.4 secs Computing kpt #: 90 total cpu time spent up to now is 66.7 secs Computing kpt #: 91 total cpu time spent up to now is 66.9 secs Computing kpt #: 92 total cpu time spent up to now is 67.1 secs Computing kpt #: 93 total cpu time spent up to now is 67.4 secs Computing kpt #: 94 total cpu time spent up to now is 67.6 secs Computing kpt #: 95 total cpu time spent up to now is 67.8 secs Computing kpt #: 96 total cpu time spent up to now is 68.0 secs Computing kpt #: 97 total cpu time spent up to now is 68.3 secs Computing kpt #: 98 total cpu time spent up to now is 68.5 secs Computing kpt #: 99 total cpu time spent up to now is 68.7 secs Computing kpt #: 100 total cpu time spent up to now is 69.0 secs Computing kpt #: 101 total cpu time spent up to now is 69.3 secs Computing kpt #: 102 total cpu time spent up to now is 69.5 secs Computing kpt #: 103 total cpu time spent up to now is 69.8 secs Computing kpt #: 104 total cpu time spent up to now is 70.0 secs Computing kpt #: 105 total cpu time spent up to now is 70.3 secs Computing kpt #: 106 total cpu time spent up to now is 70.8 secs Computing kpt #: 107 total cpu time spent up to now is 71.0 secs Computing kpt #: 108 total cpu time spent up to now is 71.3 secs Computing kpt #: 109 total cpu time spent up to now is 71.5 secs Computing kpt #: 110 total cpu time spent up to now is 71.9 secs Computing kpt #: 111 total cpu time spent up to now is 72.3 secs Computing kpt #: 112 total cpu time spent up to now is 72.5 secs Computing kpt #: 113 total cpu time spent up to now is 72.9 secs Computing kpt #: 114 total cpu time spent up to now is 73.2 secs Computing kpt #: 115 total cpu time spent up to now is 73.4 secs Computing kpt #: 116 total cpu time spent up to now is 73.6 secs Computing kpt #: 117 total cpu time spent up to now is 73.8 secs Computing kpt #: 118 total cpu time spent up to now is 74.0 secs Computing kpt #: 119 total cpu time spent up to now is 74.2 secs Computing kpt #: 120 total cpu time spent up to now is 74.4 secs Computing kpt #: 121 total cpu time spent up to now is 74.6 secs Computing kpt #: 122 total cpu time spent up to now is 74.8 secs Computing kpt #: 123 total cpu time spent up to now is 75.0 secs Computing kpt #: 124 total cpu time spent up to now is 75.2 secs Computing kpt #: 125 total cpu time spent up to now is 75.4 secs Computing kpt #: 126 total cpu time spent up to now is 75.6 secs Computing kpt #: 127 total cpu time spent up to now is 75.9 secs Computing kpt #: 128 total cpu time spent up to now is 76.4 secs Computing kpt #: 129 total cpu time spent up to now is 76.8 secs Computing kpt #: 130 total cpu time spent up to now is 77.2 secs Computing kpt #: 131 total cpu time spent up to now is 77.5 secs Computing kpt #: 132 total cpu time spent up to now is 77.8 secs Computing kpt #: 133 total cpu time spent up to now is 78.1 secs Computing kpt #: 134 total cpu time spent up to now is 78.4 secs Computing kpt #: 135 total cpu time spent up to now is 78.7 secs Computing kpt #: 136 total cpu time spent up to now is 78.9 secs Computing kpt #: 137 total cpu time spent up to now is 79.1 secs Computing kpt #: 138 total cpu time spent up to now is 79.3 secs Computing kpt #: 139 total cpu time spent up to now is 79.6 secs Computing kpt #: 140 total cpu time spent up to now is 79.8 secs Computing kpt #: 141 total cpu time spent up to now is 80.1 secs Computing kpt #: 142 total cpu time spent up to now is 80.4 secs Computing kpt #: 143 total cpu time spent up to now is 80.7 secs Computing kpt #: 144 total cpu time spent up to now is 81.1 secs Computing kpt #: 145 total cpu time spent up to now is 81.3 secs Computing kpt #: 146 total cpu time spent up to now is 81.7 secs Computing kpt #: 147 total cpu time spent up to now is 82.0 secs Computing kpt #: 148 total cpu time spent up to now is 82.2 secs Computing kpt #: 149 total cpu time spent up to now is 82.4 secs Computing kpt #: 150 total cpu time spent up to now is 82.6 secs Computing kpt #: 151 total cpu time spent up to now is 82.9 secs Computing kpt #: 152 total cpu time spent up to now is 83.1 secs Computing kpt #: 153 total cpu time spent up to now is 83.5 secs Computing kpt #: 154 total cpu time spent up to now is 83.7 secs Computing kpt #: 155 total cpu time spent up to now is 84.0 secs Computing kpt #: 156 total cpu time spent up to now is 84.2 secs Computing kpt #: 157 total cpu time spent up to now is 84.5 secs Computing kpt #: 158 total cpu time spent up to now is 84.9 secs Computing kpt #: 159 total cpu time spent up to now is 85.1 secs Computing kpt #: 160 total cpu time spent up to now is 85.4 secs Computing kpt #: 161 total cpu time spent up to now is 85.7 secs Computing kpt #: 162 total cpu time spent up to now is 85.9 secs Computing kpt #: 163 total cpu time spent up to now is 86.2 secs Computing kpt #: 164 total cpu time spent up to now is 86.5 secs Computing kpt #: 165 total cpu time spent up to now is 86.7 secs Computing kpt #: 166 total cpu time spent up to now is 86.9 secs Computing kpt #: 167 total cpu time spent up to now is 87.2 secs Computing kpt #: 168 total cpu time spent up to now is 87.4 secs Computing kpt #: 169 total cpu time spent up to now is 87.8 secs Computing kpt #: 170 total cpu time spent up to now is 88.0 secs Computing kpt #: 171 total cpu time spent up to now is 88.3 secs Computing kpt #: 172 total cpu time spent up to now is 88.5 secs Computing kpt #: 173 total cpu time spent up to now is 88.8 secs Computing kpt #: 174 total cpu time spent up to now is 89.1 secs Computing kpt #: 175 total cpu time spent up to now is 89.4 secs Computing kpt #: 176 total cpu time spent up to now is 89.7 secs Computing kpt #: 177 total cpu time spent up to now is 90.1 secs Computing kpt #: 178 total cpu time spent up to now is 90.4 secs Computing kpt #: 179 total cpu time spent up to now is 90.7 secs Computing kpt #: 180 total cpu time spent up to now is 91.2 secs Computing kpt #: 181 total cpu time spent up to now is 91.6 secs Computing kpt #: 182 total cpu time spent up to now is 91.8 secs Computing kpt #: 183 total cpu time spent up to now is 92.2 secs Computing kpt #: 184 total cpu time spent up to now is 92.8 secs Computing kpt #: 185 total cpu time spent up to now is 93.3 secs Computing kpt #: 186 total cpu time spent up to now is 93.6 secs Computing kpt #: 187 total cpu time spent up to now is 93.9 secs Computing kpt #: 188 total cpu time spent up to now is 94.1 secs Computing kpt #: 189 total cpu time spent up to now is 94.4 secs Computing kpt #: 190 total cpu time spent up to now is 94.7 secs Computing kpt #: 191 total cpu time spent up to now is 94.9 secs Computing kpt #: 192 total cpu time spent up to now is 95.0 secs Computing kpt #: 193 total cpu time spent up to now is 95.3 secs Computing kpt #: 194 total cpu time spent up to now is 95.6 secs Computing kpt #: 195 total cpu time spent up to now is 96.2 secs Computing kpt #: 196 total cpu time spent up to now is 96.7 secs Computing kpt #: 197 total cpu time spent up to now is 97.1 secs Computing kpt #: 198 total cpu time spent up to now is 97.5 secs Computing kpt #: 199 total cpu time spent up to now is 97.9 secs Computing kpt #: 200 total cpu time spent up to now is 98.2 secs Computing kpt #: 201 total cpu time spent up to now is 98.7 secs Computing kpt #: 202 total cpu time spent up to now is 99.1 secs Computing kpt #: 203 total cpu time spent up to now is 99.5 secs Computing kpt #: 204 total cpu time spent up to now is 100.0 secs Computing kpt #: 205 total cpu time spent up to now is 100.3 secs Computing kpt #: 206 total cpu time spent up to now is 100.6 secs Computing kpt #: 207 total cpu time spent up to now is 100.9 secs Computing kpt #: 208 total cpu time spent up to now is 101.2 secs Computing kpt #: 209 total cpu time spent up to now is 101.5 secs Computing kpt #: 210 total cpu time spent up to now is 101.8 secs Computing kpt #: 211 total cpu time spent up to now is 102.3 secs Computing kpt #: 212 total cpu time spent up to now is 102.8 secs Computing kpt #: 213 total cpu time spent up to now is 103.2 secs Computing kpt #: 214 total cpu time spent up to now is 103.5 secs Computing kpt #: 215 total cpu time spent up to now is 103.8 secs Computing kpt #: 216 total cpu time spent up to now is 104.0 secs Computing kpt #: 217 total cpu time spent up to now is 104.4 secs Computing kpt #: 218 total cpu time spent up to now is 104.7 secs Computing kpt #: 219 total cpu time spent up to now is 105.3 secs Computing kpt #: 220 total cpu time spent up to now is 105.6 secs Computing kpt #: 221 total cpu time spent up to now is 106.4 secs Computing kpt #: 222 total cpu time spent up to now is 106.6 secs Computing kpt #: 223 total cpu time spent up to now is 106.9 secs Computing kpt #: 224 total cpu time spent up to now is 107.2 secs Computing kpt #: 225 total cpu time spent up to now is 107.5 secs Computing kpt #: 226 total cpu time spent up to now is 107.7 secs Computing kpt #: 227 total cpu time spent up to now is 108.0 secs Computing kpt #: 228 total cpu time spent up to now is 108.4 secs Computing kpt #: 229 total cpu time spent up to now is 108.6 secs Computing kpt #: 230 total cpu time spent up to now is 108.8 secs Computing kpt #: 231 total cpu time spent up to now is 109.1 secs Computing kpt #: 232 total cpu time spent up to now is 109.5 secs Computing kpt #: 233 total cpu time spent up to now is 109.8 secs Computing kpt #: 234 total cpu time spent up to now is 110.0 secs Computing kpt #: 235 total cpu time spent up to now is 110.3 secs Computing kpt #: 236 total cpu time spent up to now is 110.7 secs Computing kpt #: 237 total cpu time spent up to now is 111.4 secs Computing kpt #: 238 total cpu time spent up to now is 112.1 secs Computing kpt #: 239 total cpu time spent up to now is 112.4 secs Computing kpt #: 240 total cpu time spent up to now is 112.7 secs Computing kpt #: 241 total cpu time spent up to now is 112.9 secs Computing kpt #: 242 total cpu time spent up to now is 113.1 secs Computing kpt #: 243 total cpu time spent up to now is 113.3 secs Computing kpt #: 244 total cpu time spent up to now is 113.5 secs Computing kpt #: 245 total cpu time spent up to now is 113.7 secs Computing kpt #: 246 total cpu time spent up to now is 113.9 secs Computing kpt #: 247 total cpu time spent up to now is 114.1 secs Computing kpt #: 248 total cpu time spent up to now is 114.4 secs Computing kpt #: 249 total cpu time spent up to now is 114.9 secs Computing kpt #: 250 total cpu time spent up to now is 115.1 secs Computing kpt #: 251 total cpu time spent up to now is 115.5 secs Computing kpt #: 252 total cpu time spent up to now is 115.9 secs Computing kpt #: 253 total cpu time spent up to now is 116.2 secs Computing kpt #: 254 total cpu time spent up to now is 116.4 secs Computing kpt #: 255 total cpu time spent up to now is 116.6 secs Computing kpt #: 256 total cpu time spent up to now is 116.9 secs Computing kpt #: 257 total cpu time spent up to now is 117.1 secs Computing kpt #: 258 total cpu time spent up to now is 117.3 secs Computing kpt #: 259 total cpu time spent up to now is 117.5 secs Computing kpt #: 260 total cpu time spent up to now is 117.9 secs Computing kpt #: 261 total cpu time spent up to now is 118.3 secs Computing kpt #: 262 total cpu time spent up to now is 118.5 secs Computing kpt #: 263 total cpu time spent up to now is 118.8 secs Computing kpt #: 264 total cpu time spent up to now is 119.2 secs Computing kpt #: 265 total cpu time spent up to now is 119.7 secs Computing kpt #: 266 total cpu time spent up to now is 120.0 secs Computing kpt #: 267 total cpu time spent up to now is 120.3 secs Computing kpt #: 268 total cpu time spent up to now is 120.7 secs Computing kpt #: 269 total cpu time spent up to now is 120.9 secs Computing kpt #: 270 total cpu time spent up to now is 121.2 secs Computing kpt #: 271 total cpu time spent up to now is 121.4 secs Computing kpt #: 272 total cpu time spent up to now is 121.6 secs Computing kpt #: 273 total cpu time spent up to now is 121.8 secs Computing kpt #: 274 total cpu time spent up to now is 122.0 secs Computing kpt #: 275 total cpu time spent up to now is 122.1 secs Computing kpt #: 276 total cpu time spent up to now is 122.3 secs Computing kpt #: 277 total cpu time spent up to now is 122.5 secs Computing kpt #: 278 total cpu time spent up to now is 122.7 secs Computing kpt #: 279 total cpu time spent up to now is 122.9 secs Computing kpt #: 280 total cpu time spent up to now is 123.1 secs Computing kpt #: 281 total cpu time spent up to now is 123.3 secs Computing kpt #: 282 total cpu time spent up to now is 123.5 secs Computing kpt #: 283 total cpu time spent up to now is 123.8 secs Computing kpt #: 284 total cpu time spent up to now is 124.0 secs Computing kpt #: 285 total cpu time spent up to now is 124.3 secs Computing kpt #: 286 total cpu time spent up to now is 124.5 secs Computing kpt #: 287 total cpu time spent up to now is 124.8 secs Computing kpt #: 288 total cpu time spent up to now is 125.1 secs Computing kpt #: 289 total cpu time spent up to now is 125.3 secs Computing kpt #: 290 total cpu time spent up to now is 125.5 secs Computing kpt #: 291 total cpu time spent up to now is 125.8 secs Computing kpt #: 292 total cpu time spent up to now is 126.3 secs Computing kpt #: 293 total cpu time spent up to now is 126.6 secs Computing kpt #: 294 total cpu time spent up to now is 126.8 secs Computing kpt #: 295 total cpu time spent up to now is 127.1 secs Computing kpt #: 296 total cpu time spent up to now is 127.7 secs Computing kpt #: 297 total cpu time spent up to now is 128.0 secs Computing kpt #: 298 total cpu time spent up to now is 128.4 secs Computing kpt #: 299 total cpu time spent up to now is 128.7 secs Computing kpt #: 300 total cpu time spent up to now is 129.0 secs Computing kpt #: 301 total cpu time spent up to now is 129.3 secs Computing kpt #: 302 total cpu time spent up to now is 129.6 secs Computing kpt #: 303 total cpu time spent up to now is 129.8 secs Computing kpt #: 304 total cpu time spent up to now is 130.0 secs Computing kpt #: 305 total cpu time spent up to now is 130.3 secs Computing kpt #: 306 total cpu time spent up to now is 130.5 secs Computing kpt #: 307 total cpu time spent up to now is 130.8 secs Computing kpt #: 308 total cpu time spent up to now is 131.3 secs Computing kpt #: 309 total cpu time spent up to now is 131.5 secs Computing kpt #: 310 total cpu time spent up to now is 131.7 secs Computing kpt #: 311 total cpu time spent up to now is 131.9 secs Computing kpt #: 312 total cpu time spent up to now is 132.2 secs Computing kpt #: 313 total cpu time spent up to now is 132.4 secs Computing kpt #: 314 total cpu time spent up to now is 132.6 secs Computing kpt #: 315 total cpu time spent up to now is 132.8 secs Computing kpt #: 316 total cpu time spent up to now is 133.1 secs Computing kpt #: 317 total cpu time spent up to now is 133.3 secs Computing kpt #: 318 total cpu time spent up to now is 133.5 secs Computing kpt #: 319 total cpu time spent up to now is 133.7 secs Computing kpt #: 320 total cpu time spent up to now is 134.0 secs Computing kpt #: 321 total cpu time spent up to now is 134.4 secs Computing kpt #: 322 total cpu time spent up to now is 134.7 secs Computing kpt #: 323 total cpu time spent up to now is 134.9 secs Computing kpt #: 324 total cpu time spent up to now is 135.2 secs Computing kpt #: 325 total cpu time spent up to now is 135.5 secs Computing kpt #: 326 total cpu time spent up to now is 135.9 secs Computing kpt #: 327 total cpu time spent up to now is 136.2 secs Computing kpt #: 328 total cpu time spent up to now is 136.5 secs Computing kpt #: 329 total cpu time spent up to now is 136.9 secs Computing kpt #: 330 total cpu time spent up to now is 137.3 secs Computing kpt #: 331 total cpu time spent up to now is 137.6 secs Computing kpt #: 332 total cpu time spent up to now is 137.9 secs Computing kpt #: 333 total cpu time spent up to now is 138.2 secs Computing kpt #: 334 total cpu time spent up to now is 138.4 secs Computing kpt #: 335 total cpu time spent up to now is 138.6 secs Computing kpt #: 336 total cpu time spent up to now is 139.0 secs Computing kpt #: 337 total cpu time spent up to now is 139.2 secs Computing kpt #: 338 total cpu time spent up to now is 139.5 secs Computing kpt #: 339 total cpu time spent up to now is 139.7 secs Computing kpt #: 340 total cpu time spent up to now is 139.9 secs Computing kpt #: 341 total cpu time spent up to now is 140.1 secs Computing kpt #: 342 total cpu time spent up to now is 140.3 secs Computing kpt #: 343 total cpu time spent up to now is 140.5 secs Computing kpt #: 344 total cpu time spent up to now is 140.7 secs Computing kpt #: 345 total cpu time spent up to now is 141.0 secs Computing kpt #: 346 total cpu time spent up to now is 141.3 secs Computing kpt #: 347 total cpu time spent up to now is 141.5 secs Computing kpt #: 348 total cpu time spent up to now is 141.8 secs Computing kpt #: 349 total cpu time spent up to now is 142.2 secs Computing kpt #: 350 total cpu time spent up to now is 142.5 secs Computing kpt #: 351 total cpu time spent up to now is 142.7 secs Computing kpt #: 352 total cpu time spent up to now is 143.0 secs Computing kpt #: 353 total cpu time spent up to now is 143.2 secs Computing kpt #: 354 total cpu time spent up to now is 143.6 secs Computing kpt #: 355 total cpu time spent up to now is 143.8 secs Computing kpt #: 356 total cpu time spent up to now is 144.1 secs Computing kpt #: 357 total cpu time spent up to now is 144.4 secs Computing kpt #: 358 total cpu time spent up to now is 144.6 secs Computing kpt #: 359 total cpu time spent up to now is 144.9 secs Computing kpt #: 360 total cpu time spent up to now is 145.1 secs Computing kpt #: 361 total cpu time spent up to now is 145.3 secs Computing kpt #: 362 total cpu time spent up to now is 145.5 secs Computing kpt #: 363 total cpu time spent up to now is 145.7 secs Computing kpt #: 364 total cpu time spent up to now is 145.9 secs Computing kpt #: 365 total cpu time spent up to now is 146.1 secs Computing kpt #: 366 total cpu time spent up to now is 146.4 secs Computing kpt #: 367 total cpu time spent up to now is 146.6 secs Computing kpt #: 368 total cpu time spent up to now is 146.9 secs Computing kpt #: 369 total cpu time spent up to now is 147.2 secs Computing kpt #: 370 total cpu time spent up to now is 147.5 secs Computing kpt #: 371 total cpu time spent up to now is 147.8 secs Computing kpt #: 372 total cpu time spent up to now is 148.0 secs Computing kpt #: 373 total cpu time spent up to now is 148.3 secs Computing kpt #: 374 total cpu time spent up to now is 148.5 secs Computing kpt #: 375 total cpu time spent up to now is 148.8 secs Computing kpt #: 376 total cpu time spent up to now is 149.2 secs Computing kpt #: 377 total cpu time spent up to now is 149.6 secs Computing kpt #: 378 total cpu time spent up to now is 149.8 secs Computing kpt #: 379 total cpu time spent up to now is 150.0 secs Computing kpt #: 380 total cpu time spent up to now is 150.3 secs Computing kpt #: 381 total cpu time spent up to now is 150.5 secs Computing kpt #: 382 total cpu time spent up to now is 150.7 secs Computing kpt #: 383 total cpu time spent up to now is 150.9 secs Computing kpt #: 384 total cpu time spent up to now is 151.1 secs Computing kpt #: 385 total cpu time spent up to now is 151.3 secs Computing kpt #: 386 total cpu time spent up to now is 151.5 secs Computing kpt #: 387 total cpu time spent up to now is 151.7 secs Computing kpt #: 388 total cpu time spent up to now is 151.9 secs Computing kpt #: 389 total cpu time spent up to now is 152.1 secs Computing kpt #: 390 total cpu time spent up to now is 152.4 secs Computing kpt #: 391 total cpu time spent up to now is 152.7 secs Computing kpt #: 392 total cpu time spent up to now is 152.9 secs Computing kpt #: 393 total cpu time spent up to now is 153.1 secs Computing kpt #: 394 total cpu time spent up to now is 153.3 secs Computing kpt #: 395 total cpu time spent up to now is 153.6 secs Computing kpt #: 396 total cpu time spent up to now is 153.8 secs Computing kpt #: 397 total cpu time spent up to now is 154.0 secs Computing kpt #: 398 total cpu time spent up to now is 154.4 secs Computing kpt #: 399 total cpu time spent up to now is 154.6 secs Computing kpt #: 400 total cpu time spent up to now is 154.8 secs Computing kpt #: 401 total cpu time spent up to now is 155.1 secs Computing kpt #: 402 total cpu time spent up to now is 155.4 secs Computing kpt #: 403 total cpu time spent up to now is 155.6 secs Computing kpt #: 404 total cpu time spent up to now is 155.8 secs Computing kpt #: 405 total cpu time spent up to now is 155.9 secs Computing kpt #: 406 total cpu time spent up to now is 156.1 secs Computing kpt #: 407 total cpu time spent up to now is 156.3 secs Computing kpt #: 408 total cpu time spent up to now is 156.5 secs Computing kpt #: 409 total cpu time spent up to now is 156.7 secs Computing kpt #: 410 total cpu time spent up to now is 156.9 secs Computing kpt #: 411 total cpu time spent up to now is 157.1 secs Computing kpt #: 412 total cpu time spent up to now is 157.3 secs Computing kpt #: 413 total cpu time spent up to now is 157.5 secs Computing kpt #: 414 total cpu time spent up to now is 157.8 secs Computing kpt #: 415 total cpu time spent up to now is 158.0 secs Computing kpt #: 416 total cpu time spent up to now is 158.3 secs Computing kpt #: 417 total cpu time spent up to now is 158.6 secs Computing kpt #: 418 total cpu time spent up to now is 158.8 secs Computing kpt #: 419 total cpu time spent up to now is 159.1 secs Computing kpt #: 420 total cpu time spent up to now is 159.3 secs Computing kpt #: 421 total cpu time spent up to now is 159.6 secs Computing kpt #: 422 total cpu time spent up to now is 160.1 secs Computing kpt #: 423 total cpu time spent up to now is 160.3 secs Computing kpt #: 424 total cpu time spent up to now is 160.6 secs Computing kpt #: 425 total cpu time spent up to now is 160.9 secs ethr = 6.25E-11, avg # of iterations = 17.5 total cpu time spent up to now is 161.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -6.3114 -6.3114 2.0234 2.0234 2.0234 2.0234 2.2593 2.2593 4.0848 4.0848 4.0848 4.0848 9.8005 9.8005 9.8005 9.8005 9.8105 9.8105 9.9112 9.9112 20.7109 20.7109 21.3188 21.3188 k = 0.0078-0.0045 0.0064 ( 1067 PWs) bands (ev): -6.3108 -6.3108 2.0223 2.0223 2.0250 2.0250 2.2595 2.2595 4.0822 4.0822 4.0872 4.0872 9.7523 9.7523 9.7991 9.7991 9.8474 9.8474 9.9225 9.9225 20.7091 20.7091 21.3148 21.3148 k = 0.0156-0.0090 0.0128 ( 1067 PWs) bands (ev): -6.3093 -6.3093 2.0214 2.0214 2.0273 2.0273 2.2602 2.2602 4.0793 4.0793 4.0895 4.0895 9.6971 9.6971 9.7948 9.7948 9.8632 9.8632 9.9618 9.9618 20.7037 20.7037 21.3030 21.3030 k = 0.0234-0.0135 0.0191 ( 1062 PWs) bands (ev): -6.3067 -6.3067 2.0207 2.0207 2.0304 2.0304 2.2614 2.2614 4.0760 4.0760 4.0919 4.0919 9.6418 9.6418 9.7877 9.7877 9.8624 9.8624 10.0178 10.0178 20.6945 20.6945 21.2840 21.2840 k = 0.0312-0.0180 0.0255 ( 1058 PWs) bands (ev): -6.3032 -6.3032 2.0200 2.0200 2.0344 2.0344 2.2632 2.2632 4.0722 4.0722 4.0942 4.0942 9.5871 9.5871 9.7778 9.7778 9.8551 9.8551 10.0796 10.0796 20.6813 20.6813 21.2585 21.2585 k = 0.0391-0.0226 0.0319 ( 1058 PWs) bands (ev): -6.2986 -6.2986 2.0191 2.0191 2.0394 2.0394 2.2655 2.2655 4.0679 4.0679 4.0967 4.0967 9.5331 9.5331 9.7650 9.7650 9.8438 9.8438 10.1445 10.1445 20.6638 20.6638 21.2276 21.2276 k = 0.0469-0.0271 0.0383 ( 1058 PWs) bands (ev): -6.2930 -6.2930 2.0179 2.0179 2.0453 2.0453 2.2685 2.2685 4.0630 4.0630 4.0993 4.0993 9.4800 9.4800 9.7493 9.7493 9.8293 9.8293 10.2115 10.2115 20.6414 20.6414 21.1927 21.1927 k = 0.0547-0.0316 0.0447 ( 1054 PWs) bands (ev): -6.2864 -6.2864 2.0165 2.0165 2.0523 2.0523 2.2724 2.2724 4.0576 4.0576 4.1022 4.1022 9.4277 9.4277 9.7310 9.7310 9.8119 9.8119 10.2804 10.2804 20.6137 20.6137 21.1553 21.1553 k = 0.0625-0.0361 0.0510 ( 1042 PWs) bands (ev): -6.2789 -6.2789 2.0149 2.0149 2.0604 2.0604 2.2772 2.2772 4.0515 4.0515 4.1053 4.1053 9.3761 9.3761 9.7099 9.7099 9.7917 9.7917 10.3511 10.3511 20.5799 20.5799 21.1171 21.1171 k = 0.0703-0.0406 0.0574 ( 1042 PWs) bands (ev): -6.2704 -6.2704 2.0127 2.0127 2.0694 2.0694 2.2828 2.2828 4.0448 4.0448 4.1087 4.1087 9.3251 9.3251 9.6860 9.6860 9.7688 9.7688 10.4234 10.4234 20.5397 20.5397 21.0796 21.0796 k = 0.0781-0.0451 0.0638 ( 1042 PWs) bands (ev): -6.2610 -6.2610 2.0101 2.0101 2.0794 2.0794 2.2894 2.2894 4.0375 4.0375 4.1124 4.1124 9.2748 9.2748 9.6594 9.6594 9.7433 9.7433 10.4972 10.4972 20.4927 20.4927 21.0442 21.0442 k = 0.0859-0.0496 0.0702 ( 1038 PWs) bands (ev): -6.2506 -6.2506 2.0072 2.0072 2.0906 2.0906 2.2973 2.2973 4.0294 4.0294 4.1163 4.1163 9.2249 9.2249 9.6303 9.6303 9.7151 9.7151 10.5726 10.5726 20.4388 20.4388 21.0119 21.0119 k = 0.0938-0.0541 0.0765 ( 1038 PWs) bands (ev): -6.2395 -6.2395 2.0037 2.0037 2.1027 2.1027 2.3062 2.3062 4.0210 4.0210 4.1205 4.1205 9.1754 9.1754 9.5985 9.5985 9.6844 9.6844 10.6495 10.6495 20.3784 20.3784 20.9833 20.9833 k = 0.1016-0.0586 0.0829 ( 1038 PWs) bands (ev): -6.2274 -6.2274 1.9998 1.9998 2.1158 2.1158 2.3163 2.3163 4.0121 4.0121 4.1251 4.1251 9.1262 9.1262 9.5642 9.5642 9.6512 9.6512 10.7279 10.7279 20.3123 20.3123 20.9586 20.9586 k = 0.1094-0.0631 0.0893 ( 1046 PWs) bands (ev): -6.2146 -6.2146 1.9953 1.9953 2.1298 2.1298 2.3275 2.3275 4.0025 4.0025 4.1298 4.1298 9.0771 9.0771 9.5273 9.5273 9.6154 9.6154 10.8076 10.8076 20.2411 20.2411 20.9377 20.9377 k = 0.1172-0.0677 0.0957 ( 1046 PWs) bands (ev): -6.2009 -6.2009 1.9906 1.9906 2.1450 2.1450 2.3400 2.3400 3.9927 3.9927 4.1350 4.1350 9.0281 9.0281 9.4881 9.4881 9.5774 9.5774 10.8888 10.8888 20.1659 20.1659 20.9204 20.9204 k = 0.1250-0.0722 0.1021 ( 1046 PWs) bands (ev): -6.1865 -6.1865 1.9856 1.9856 2.1611 2.1611 2.3538 2.3538 3.9824 3.9824 4.1404 4.1404 8.9790 8.9790 9.4466 9.4466 9.5370 9.5370 10.9712 10.9712 20.0876 20.0876 20.9066 20.9066 k = 0.1328-0.0767 0.1084 ( 1046 PWs) bands (ev): -6.1714 -6.1714 1.9803 1.9803 2.1783 2.1783 2.3688 2.3688 3.9718 3.9718 4.1460 4.1460 8.9297 8.9297 9.4028 9.4028 9.4943 9.4943 11.0549 11.0549 20.0069 20.0069 20.8959 20.8959 k = 0.1406-0.0812 0.1148 ( 1046 PWs) bands (ev): -6.1557 -6.1557 1.9749 1.9749 2.1964 2.1964 2.3849 2.3849 3.9610 3.9610 4.1520 4.1520 8.8802 8.8802 9.3567 9.3567 9.4494 9.4494 11.1397 11.1397 19.9246 19.9246 20.8883 20.8883 k = 0.1484-0.0857 0.1212 ( 1042 PWs) bands (ev): -6.1393 -6.1393 1.9693 1.9693 2.2155 2.2155 2.4024 2.4024 3.9500 3.9500 4.1582 4.1582 8.8302 8.8302 9.3086 9.3086 9.4024 9.4024 11.2257 11.2257 19.8413 19.8413 20.8834 20.8834 k = 0.1562-0.0902 0.1276 ( 1042 PWs) bands (ev): -6.1223 -6.1223 1.9638 1.9638 2.2356 2.2356 2.4209 2.4209 3.9388 3.9388 4.1647 4.1647 8.7797 8.7797 9.2585 9.2585 9.3533 9.3533 11.3126 11.3126 19.7576 19.7576 20.8812 20.8812 k = 0.1641-0.0947 0.1340 ( 1042 PWs) bands (ev): -6.1047 -6.1047 1.9583 1.9583 2.2567 2.2567 2.4406 2.4406 3.9275 3.9275 4.1714 4.1714 8.7285 8.7285 9.2064 9.2064 9.3022 9.3022 11.4004 11.4004 19.6738 19.6738 20.8816 20.8816 k = 0.1719-0.0992 0.1403 ( 1042 PWs) bands (ev): -6.0867 -6.0867 1.9529 1.9529 2.2787 2.2787 2.4614 2.4614 3.9162 3.9162 4.1783 4.1783 8.6767 8.6767 9.1524 9.1524 9.2492 9.2492 11.4891 11.4891 19.5904 19.5904 20.8845 20.8845 k = 0.1797-0.1037 0.1467 ( 1050 PWs) bands (ev): -6.0682 -6.0682 1.9477 1.9477 2.3015 2.3015 2.4833 2.4833 3.9048 3.9048 4.1855 4.1855 8.6239 8.6239 9.0967 9.0967 9.1944 9.1944 11.5784 11.5784 19.5077 19.5077 20.8898 20.8898 k = 0.1875-0.1083 0.1531 ( 1054 PWs) bands (ev): -6.0493 -6.0493 1.9427 1.9427 2.3253 2.3253 2.5062 2.5062 3.8937 3.8937 4.1928 4.1928 8.5702 8.5702 9.0394 9.0394 9.1379 9.1379 11.6684 11.6684 19.4259 19.4259 20.8974 20.8974 k = 0.1953-0.1128 0.1595 ( 1054 PWs) bands (ev): -6.0301 -6.0301 1.9381 1.9381 2.3501 2.3501 2.5301 2.5301 3.8829 3.8829 4.2004 4.2004 8.5155 8.5155 8.9806 8.9806 9.0798 9.0798 11.7589 11.7589 19.3452 19.3452 20.9073 20.9073 k = 0.2031-0.1173 0.1659 ( 1054 PWs) bands (ev): -6.0105 -6.0105 1.9339 1.9339 2.3757 2.3757 2.5550 2.5550 3.8725 3.8725 4.2081 4.2081 8.4597 8.4597 8.9203 8.9203 9.0202 9.0202 11.8499 11.8499 19.2659 19.2659 20.9192 20.9192 k = 0.2109-0.1218 0.1722 ( 1054 PWs) bands (ev): -5.9907 -5.9907 1.9300 1.9300 2.4021 2.4021 2.5809 2.5809 3.8625 3.8625 4.2160 4.2160 8.4027 8.4027 8.8588 8.8588 8.9591 8.9591 11.9411 11.9411 19.1881 19.1881 20.9330 20.9330 k = 0.2188-0.1263 0.1786 ( 1054 PWs) bands (ev): -5.9707 -5.9707 1.9266 1.9266 2.4294 2.4294 2.6076 2.6076 3.8530 3.8530 4.2241 4.2241 8.3446 8.3446 8.7961 8.7961 8.8968 8.8968 12.0324 12.0324 19.1120 19.1120 20.9482 20.9482 k = 0.2266-0.1308 0.1850 ( 1054 PWs) bands (ev): -5.9505 -5.9505 1.9237 1.9237 2.4575 2.4575 2.6352 2.6352 3.8442 3.8442 4.2323 4.2323 8.2851 8.2851 8.7323 8.7323 8.8333 8.8333 12.1239 12.1239 19.0376 19.0376 20.9637 20.9637 k = 0.2344-0.1353 0.1914 ( 1062 PWs) bands (ev): -5.9303 -5.9303 1.9212 1.9212 2.4863 2.4863 2.6635 2.6635 3.8360 3.8360 4.2406 4.2406 8.2243 8.2243 8.6675 8.6675 8.7686 8.7686 12.2152 12.2152 18.9650 18.9650 20.9741 20.9741 k = 0.2422-0.1398 0.1977 ( 1062 PWs) bands (ev): -5.9100 -5.9100 1.9193 1.9193 2.5159 2.5159 2.6926 2.6926 3.8288 3.8288 4.2491 4.2491 8.1622 8.1622 8.6019 8.6019 8.7031 8.7031 12.3063 12.3063 18.8945 18.8945 20.9447 20.9447 k = 0.2500-0.1443 0.2041 ( 1062 PWs) bands (ev): -5.8897 -5.8897 1.9180 1.9180 2.5462 2.5462 2.7225 2.7225 3.8224 3.8224 4.2576 4.2576 8.0988 8.0988 8.5356 8.5356 8.6367 8.6367 12.3970 12.3970 18.8259 18.8259 20.8370 20.8370 k = 0.2578-0.1488 0.2105 ( 1062 PWs) bands (ev): -5.8695 -5.8695 1.9171 1.9171 2.5773 2.5773 2.7531 2.7531 3.8171 3.8171 4.2663 4.2663 8.0340 8.0340 8.4688 8.4688 8.5695 8.5695 12.4873 12.4873 18.7594 18.7594 20.7116 20.7116 k = 0.2656-0.1534 0.2169 ( 1054 PWs) bands (ev): -5.8493 -5.8493 1.9168 1.9168 2.6090 2.6090 2.7843 2.7843 3.8132 3.8132 4.2750 4.2750 7.9679 7.9679 8.4015 8.4015 8.5018 8.5018 12.5769 12.5769 18.6950 18.6950 20.5873 20.5873 k = 0.2734-0.1579 0.2233 ( 1054 PWs) bands (ev): -5.8294 -5.8294 1.9170 1.9170 2.6413 2.6413 2.8160 2.8160 3.8102 3.8102 4.2839 4.2839 7.9005 7.9005 8.3340 8.3340 8.4337 8.4337 12.6658 12.6658 18.6328 18.6328 20.4670 20.4670 k = 0.2812-0.1624 0.2296 ( 1046 PWs) bands (ev): -5.8096 -5.8096 1.9177 1.9177 2.6742 2.6742 2.8482 2.8482 3.8087 3.8087 4.2928 4.2928 7.8318 7.8318 8.2662 8.2662 8.3652 8.3652 12.7536 12.7536 18.5728 18.5728 20.3514 20.3514 k = 0.2891-0.1669 0.2360 ( 1046 PWs) bands (ev): -5.7901 -5.7901 1.9187 1.9187 2.7076 2.7076 2.8808 2.8808 3.8084 3.8084 4.3018 4.3018 7.7620 7.7620 8.1985 8.1985 8.2965 8.2965 12.8404 12.8404 18.5150 18.5150 20.2409 20.2409 k = 0.2969-0.1714 0.2424 ( 1046 PWs) bands (ev): -5.7709 -5.7709 1.9202 1.9202 2.7414 2.7414 2.9137 2.9137 3.8097 3.8097 4.3107 4.3107 7.6911 7.6911 8.1308 8.1308 8.2279 8.2279 12.9260 12.9260 18.4594 18.4594 20.1354 20.1354 k = 0.3047-0.1759 0.2488 ( 1046 PWs) bands (ev): -5.7521 -5.7521 1.9220 1.9220 2.7756 2.7756 2.9469 2.9469 3.8126 3.8126 4.3198 4.3198 7.6191 7.6191 8.0635 8.0635 8.1593 8.1593 13.0101 13.0101 18.4061 18.4061 20.0350 20.0350 k = 0.3125-0.1804 0.2552 ( 1046 PWs) bands (ev): -5.7336 -5.7336 1.9241 1.9241 2.8101 2.8101 2.9802 2.9802 3.8170 3.8170 4.3289 4.3289 7.5462 7.5462 7.9965 7.9965 8.0910 8.0910 13.0927 13.0927 18.3551 18.3551 19.9396 19.9396 k = 0.3203-0.1849 0.2615 ( 1046 PWs) bands (ev): -5.7156 -5.7156 1.9265 1.9265 2.8449 2.8449 3.0135 3.0135 3.8231 3.8231 4.3380 4.3380 7.4726 7.4726 7.9302 7.9302 8.0231 8.0231 13.1735 13.1735 18.3064 18.3064 19.8492 19.8492 k = 0.3281-0.1894 0.2679 ( 1046 PWs) bands (ev): -5.6981 -5.6981 1.9291 1.9291 2.8799 2.8799 3.0468 3.0468 3.8309 3.8309 4.3472 4.3472 7.3983 7.3983 7.8646 7.8646 7.9559 7.9559 13.2524 13.2524 18.2599 18.2599 19.7638 19.7638 k = 0.3359-0.1940 0.2743 ( 1046 PWs) bands (ev): -5.6811 -5.6811 1.9318 1.9318 2.9150 2.9150 3.0800 3.0800 3.8404 3.8404 4.3564 4.3564 7.3236 7.3236 7.7999 7.7999 7.8894 7.8894 13.3293 13.3293 18.2158 18.2158 19.6832 19.6832 k = 0.3438-0.1985 0.2807 ( 1054 PWs) bands (ev): -5.6646 -5.6646 1.9347 1.9347 2.9501 2.9501 3.1129 3.1129 3.8515 3.8515 4.3655 4.3655 7.2485 7.2485 7.7363 7.7363 7.8237 7.8237 13.4040 13.4040 18.1739 18.1739 19.6073 19.6073 k = 0.3516-0.2030 0.2870 ( 1054 PWs) bands (ev): -5.6488 -5.6488 1.9376 1.9376 2.9852 2.9852 3.1454 3.1454 3.8642 3.8642 4.3748 4.3748 7.1733 7.1733 7.6740 7.6740 7.7593 7.7593 13.4763 13.4763 18.1343 18.1343 19.5360 19.5360 k = 0.3594-0.2075 0.2934 ( 1054 PWs) bands (ev): -5.6336 -5.6336 1.9405 1.9405 3.0201 3.0201 3.1775 3.1775 3.8785 3.8785 4.3842 4.3842 7.0983 7.0983 7.6132 7.6132 7.6961 7.6961 13.5461 13.5461 18.0969 18.0969 19.4693 19.4693 k = 0.3672-0.2120 0.2998 ( 1054 PWs) bands (ev): -5.6190 -5.6190 1.9434 1.9434 3.0548 3.0548 3.2089 3.2089 3.8943 3.8943 4.3938 4.3938 7.0235 7.0235 7.5542 7.5542 7.6345 7.6345 13.6132 13.6132 18.0618 18.0618 19.4070 19.4070 k = 0.3750-0.2165 0.3062 ( 1054 PWs) bands (ev): -5.6051 -5.6051 1.9463 1.9463 3.0890 3.0890 3.2395 3.2395 3.9113 3.9113 4.4034 4.4034 6.9494 6.9494 7.4970 7.4970 7.5746 7.5746 13.6774 13.6774 18.0289 18.0289 19.3491 19.3491 k = 0.3828-0.2210 0.3126 ( 1054 PWs) bands (ev): -5.5919 -5.5919 1.9490 1.9490 3.1226 3.1226 3.2693 3.2693 3.9295 3.9295 4.4132 4.4132 6.8762 6.8762 7.4419 7.4419 7.5165 7.5165 13.7386 13.7386 17.9982 17.9982 19.2953 19.2953 k = 0.3906-0.2255 0.3189 ( 1054 PWs) bands (ev): -5.5795 -5.5795 1.9516 1.9516 3.1555 3.1555 3.2979 3.2979 3.9487 3.9487 4.4231 4.4231 6.8043 6.8043 7.3892 7.3892 7.4606 7.4606 13.7966 13.7966 17.9697 17.9697 19.2456 19.2456 k = 0.3984-0.2300 0.3253 ( 1058 PWs) bands (ev): -5.5679 -5.5679 1.9540 1.9540 3.1875 3.1875 3.3253 3.3253 3.9685 3.9685 4.4332 4.4332 6.7337 6.7337 7.3389 7.3389 7.4069 7.4069 13.8514 13.8514 17.9433 17.9433 19.1999 19.1999 k = 0.4062-0.2345 0.3317 ( 1058 PWs) bands (ev): -5.5570 -5.5570 1.9563 1.9563 3.2185 3.2185 3.3514 3.3514 3.9888 3.9888 4.4434 4.4434 6.6653 6.6653 7.2915 7.2915 7.3559 7.3559 13.9027 13.9027 17.9190 17.9190 19.1581 19.1581 k = 0.4141-0.2391 0.3381 ( 1058 PWs) bands (ev): -5.5469 -5.5469 1.9584 1.9584 3.2482 3.2482 3.3759 3.3759 4.0091 4.0091 4.4539 4.4539 6.5992 6.5992 7.2471 7.2471 7.3075 7.3075 13.9504 13.9504 17.8969 17.8969 19.1201 19.1201 k = 0.4219-0.2436 0.3445 ( 1066 PWs) bands (ev): -5.5377 -5.5377 1.9603 1.9603 3.2763 3.2763 3.3987 3.3987 4.0292 4.0292 4.4644 4.4644 6.5359 6.5359 7.2058 7.2058 7.2621 7.2621 13.9944 13.9944 17.8767 17.8767 19.0857 19.0857 k = 0.4297-0.2481 0.3508 ( 1054 PWs) bands (ev): -5.5292 -5.5292 1.9621 1.9621 3.3029 3.3029 3.4198 3.4198 4.0489 4.0489 4.4753 4.4753 6.4761 6.4761 7.1681 7.1681 7.2200 7.2200 14.0346 14.0346 17.8587 17.8587 19.0549 19.0549 k = 0.4375-0.2526 0.3572 ( 1054 PWs) bands (ev): -5.5217 -5.5217 1.9636 1.9636 3.3276 3.3276 3.4389 3.4389 4.0675 4.0675 4.4859 4.4859 6.4201 6.4201 7.1339 7.1339 7.1813 7.1813 14.0709 14.0709 17.8426 17.8426 19.0275 19.0275 k = 0.4453-0.2571 0.3636 ( 1054 PWs) bands (ev): -5.5150 -5.5150 1.9649 1.9649 3.3501 3.3501 3.4560 3.4560 4.0848 4.0848 4.4964 4.4964 6.3686 6.3686 7.1036 7.1036 7.1462 7.1462 14.1031 14.1031 17.8285 17.8285 19.0036 19.0036 k = 0.4531-0.2616 0.3700 ( 1054 PWs) bands (ev): -5.5091 -5.5091 1.9660 1.9660 3.3703 3.3703 3.4709 3.4709 4.1004 4.1004 4.5064 4.5064 6.3222 6.3222 7.0772 7.0772 7.1149 7.1149 14.1313 14.1313 17.8163 17.8163 18.9831 18.9831 k = 0.4609-0.2661 0.3764 ( 1054 PWs) bands (ev): -5.5042 -5.5042 1.9670 1.9670 3.3879 3.3879 3.4836 3.4836 4.1141 4.1141 4.5158 4.5158 6.2815 6.2815 7.0550 7.0550 7.0877 7.0877 14.1552 14.1552 17.8061 17.8061 18.9658 18.9658 k = 0.4688-0.2706 0.3827 ( 1050 PWs) bands (ev): -5.5001 -5.5001 1.9678 1.9678 3.4026 3.4026 3.4940 3.4940 4.1256 4.1256 4.5241 4.5241 6.2472 6.2472 7.0370 7.0370 7.0648 7.0648 14.1749 14.1749 17.7978 17.7978 18.9517 18.9517 k = 0.4766-0.2751 0.3891 ( 1050 PWs) bands (ev): -5.4970 -5.4970 1.9684 1.9684 3.4144 3.4144 3.5021 3.5021 4.1348 4.1348 4.5311 4.5311 6.2198 6.2198 7.0234 7.0234 7.0463 7.0463 14.1903 14.1903 17.7913 17.7913 18.9408 18.9408 k = 0.4844-0.2797 0.3955 ( 1050 PWs) bands (ev): -5.4947 -5.4947 1.9688 1.9688 3.4229 3.4229 3.5078 3.5078 4.1414 4.1414 4.5364 4.5364 6.1998 6.1998 7.0140 7.0140 7.0326 7.0326 14.2013 14.2013 17.7867 17.7867 18.9331 18.9331 k = 0.4922-0.2842 0.4019 ( 1042 PWs) bands (ev): -5.4933 -5.4933 1.9691 1.9691 3.4283 3.4283 3.5115 3.5115 4.1455 4.1455 4.5397 4.5397 6.1877 6.1877 7.0087 7.0087 7.0240 7.0240 14.2079 14.2079 17.7840 17.7840 18.9285 18.9285 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -5.4929 -5.4929 1.9693 1.9693 3.4301 3.4301 3.5127 3.5127 4.1469 4.1469 4.5408 4.5408 6.1836 6.1836 7.0070 7.0070 7.0211 7.0211 14.2101 14.2101 17.7831 17.7831 18.9269 18.9269 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -5.4929 -5.4929 1.9693 1.9693 3.4301 3.4301 3.5127 3.5127 4.1469 4.1469 4.5408 4.5408 6.1836 6.1836 7.0070 7.0070 7.0211 7.0211 14.2101 14.2101 17.7831 17.7831 18.9269 18.9269 k = 0.5000-0.2797 0.4146 ( 1036 PWs) bands (ev): -5.4935 -5.4923 1.9672 1.9730 3.4258 3.4329 3.4950 3.5304 4.1283 4.1676 4.5401 4.5416 6.1717 6.1894 7.0027 7.0036 7.0157 7.0357 14.2118 14.2145 17.7825 17.7829 18.9238 18.9282 k = 0.5000-0.2706 0.4210 ( 1048 PWs) bands (ev): -5.4941 -5.4918 1.9666 1.9782 3.4205 3.4325 3.4794 3.5471 4.1121 4.1902 4.5394 4.5426 6.1541 6.1886 6.9939 6.9974 7.0148 7.0555 14.2196 14.2251 17.7811 17.7818 18.9188 18.9275 k = 0.5000-0.2616 0.4274 ( 1056 PWs) bands (ev): -5.4947 -5.4912 1.9674 1.9848 3.4147 3.4255 3.4695 3.5624 4.0987 4.2146 4.5392 4.5438 6.1318 6.1812 6.9815 6.9921 7.0150 7.0793 14.2335 14.2416 17.7788 17.7799 18.9121 18.9249 k = 0.5000-0.2526 0.4338 ( 1056 PWs) bands (ev): -5.4954 -5.4907 1.9698 1.9932 3.4084 3.4110 3.4668 3.5759 4.0882 4.2404 4.5394 4.5453 6.1055 6.1674 6.9656 6.9849 7.0188 7.1061 14.2534 14.2641 17.7758 17.7772 18.9037 18.9207 k = 0.5000-0.2436 0.4401 ( 1060 PWs) bands (ev): -5.4960 -5.4902 1.9736 2.0029 3.3922 3.4017 3.4679 3.5873 4.0805 4.2669 4.5401 4.5475 6.0761 6.1479 6.9463 6.9736 7.0279 7.1351 14.2794 14.2924 17.7720 17.7738 18.8939 18.9148 k = 0.5000-0.2345 0.4465 ( 1064 PWs) bands (ev): -5.4967 -5.4898 1.9788 2.0143 3.3716 3.3946 3.4706 3.5964 4.0755 4.2937 4.5417 4.5505 6.0442 6.1233 6.9238 6.9583 7.0418 7.1658 14.3111 14.3263 17.7676 17.7697 18.8829 18.9074 k = 0.5000-0.2255 0.4529 ( 1064 PWs) bands (ev): -5.4974 -5.4894 1.9855 2.0271 3.3505 3.3872 3.4739 3.6031 4.0729 4.3201 4.5443 4.5551 6.0106 6.0945 6.8981 6.9393 7.0594 7.1975 14.3485 14.3657 17.7625 17.7649 18.8709 18.8989 k = 0.5000-0.2165 0.4593 ( 1064 PWs) bands (ev): -5.4981 -5.4889 1.9934 2.0414 3.3293 3.3794 3.4775 3.6074 4.0723 4.3449 4.5483 4.5621 5.9758 6.0624 6.8695 6.9169 7.0798 7.2297 14.3914 14.4103 17.7568 17.7596 18.8580 18.8892 k = 0.5000-0.2075 0.4657 ( 1064 PWs) bands (ev): -5.4987 -5.4885 2.0026 2.0571 3.3081 3.3714 3.4813 3.6096 4.0731 4.3670 4.5540 4.5726 5.9403 6.0277 6.8381 6.8913 7.1023 7.2622 14.4396 14.4599 17.7506 17.7537 18.8445 18.8788 k = 0.5000-0.1985 0.4720 ( 1060 PWs) bands (ev): -5.4994 -5.4882 2.0130 2.0741 3.2874 3.3632 3.4851 3.6097 4.0746 4.3851 4.5619 4.5878 5.9045 5.9911 6.8041 6.8628 7.1261 7.2944 14.4927 14.5142 17.7440 17.7474 18.8307 18.8677 k = 0.5000-0.1894 0.4784 ( 1060 PWs) bands (ev): -5.5001 -5.4878 2.0244 2.0925 3.2669 3.3547 3.4890 3.6082 4.0760 4.3982 4.5721 4.6084 5.8690 5.9534 6.7675 6.8314 7.1508 7.3263 14.5507 14.5729 17.7370 17.7408 18.8166 18.8561 k = 0.5000-0.1804 0.4848 ( 1060 PWs) bands (ev): -5.5007 -5.4875 2.0369 2.1120 3.2470 3.3462 3.4930 3.6052 4.0767 4.4061 4.5850 4.6344 5.8340 5.9149 6.7288 6.7975 7.1758 7.3574 14.6131 14.6358 17.7297 17.7338 18.8025 18.8443 k = 0.5000-0.1714 0.4912 ( 1058 PWs) bands (ev): -5.5014 -5.4872 2.0502 2.1327 3.2276 3.3375 3.4970 3.6010 4.0761 4.4094 4.6009 4.6654 5.7999 5.8764 6.6879 6.7612 7.2009 7.3878 14.6796 14.7023 17.7222 17.7266 18.7885 18.8324 k = 0.5000-0.1624 0.4976 ( 1062 PWs) bands (ev): -5.5020 -5.4869 2.0643 2.1543 3.2088 3.3289 3.5011 3.5958 4.0738 4.4089 4.6196 4.7001 5.7670 5.8380 6.6452 6.7228 7.2256 7.4171 14.7499 14.7722 17.7146 17.7193 18.7747 18.8206 k = 0.5000-0.1534 0.5039 ( 1062 PWs) bands (ev): -5.5027 -5.4867 2.0791 2.1769 3.1907 3.3204 3.5052 3.5898 4.0697 4.4055 4.6413 4.7380 5.7354 5.8004 6.6009 6.6824 7.2498 7.4452 14.8236 14.8451 17.7069 17.7119 18.7613 18.8089 k = 0.5000-0.1443 0.5103 ( 1062 PWs) bands (ev): -5.5033 -5.4864 2.0945 2.2002 3.1733 3.3120 3.5094 3.5831 4.0636 4.3998 4.6658 4.7782 5.7056 5.7638 6.5552 6.6402 7.2733 7.4722 14.9002 14.9205 17.6992 17.7045 18.7484 18.7975 k = 0.5000-0.1353 0.5167 ( 1058 PWs) bands (ev): -5.5039 -5.4862 2.1102 2.2242 3.1567 3.3040 3.5137 3.5758 4.0557 4.3922 4.6929 4.8201 5.6776 5.7285 6.5083 6.5966 7.2959 7.4977 14.9792 14.9978 17.6917 17.6973 18.7361 18.7865 k = 0.5000-0.1263 0.5231 ( 1062 PWs) bands (ev): -5.5044 -5.4860 2.1262 2.2487 3.1407 3.2961 3.5181 3.5678 4.0461 4.3832 4.7220 4.8634 5.6516 5.6947 6.4605 6.5517 7.3175 7.5219 15.0601 15.0766 17.6842 17.6902 18.7243 18.7759 k = 0.5000-0.1173 0.5294 ( 1062 PWs) bands (ev): -5.5050 -5.4859 2.1423 2.2734 3.1256 3.2887 3.5225 3.5594 4.0351 4.3730 4.7530 4.9077 5.6279 5.6627 6.4120 6.5058 7.3379 7.5446 15.1423 15.1563 17.6771 17.6833 18.7132 18.7658 k = 0.5000-0.1083 0.5358 ( 1064 PWs) bands (ev): -5.5055 -5.4857 2.1583 2.2982 3.1114 3.2817 3.5269 3.5505 4.0232 4.3619 4.7853 4.9527 5.6066 5.6326 6.3631 6.4591 7.3570 7.5657 15.2252 15.2361 17.6702 17.6767 18.7028 18.7563 k = 0.5000-0.0992 0.5422 ( 1064 PWs) bands (ev): -5.5060 -5.4856 2.1740 2.3228 3.0980 3.2752 3.5313 3.5412 4.0105 4.3503 4.8184 4.9981 5.5878 5.6047 6.3141 6.4120 7.3749 7.5852 15.3079 15.3154 17.6637 17.6705 18.6931 18.7474 k = 0.5000-0.0902 0.5486 ( 1064 PWs) bands (ev): -5.5064 -5.4854 2.1893 2.3470 3.0856 3.2693 3.5316 3.5358 3.9976 4.3382 4.8519 5.0435 5.5717 5.5790 6.2653 6.3648 7.3913 7.6032 15.3897 15.3933 17.6576 17.6646 18.6842 18.7392 k = 0.5000-0.0812 0.5550 ( 1064 PWs) bands (ev): -5.5069 -5.4853 2.2040 2.3704 3.0742 3.2640 3.5217 3.5401 3.9848 4.3261 4.8851 5.0887 5.5555 5.5584 6.2172 6.3180 7.4063 7.6195 15.4689 15.4696 17.6519 17.6592 18.6762 18.7316 k = 0.5000-0.0722 0.5613 ( 1060 PWs) bands (ev): -5.5072 -5.4852 2.2178 2.3929 3.0638 3.2593 3.5117 3.5443 3.9725 4.3142 4.9175 5.1332 5.5346 5.5481 6.1701 6.2719 7.4198 7.6341 15.5412 15.5465 17.6468 17.6542 18.6689 18.7247 k = 0.5000-0.0631 0.5677 ( 1060 PWs) bands (ev): -5.5076 -5.4852 2.2306 2.4139 3.0544 3.2553 3.5018 3.5483 3.9609 4.3028 4.9483 5.1764 5.5159 5.5408 6.1246 6.2272 7.4318 7.6471 15.6092 15.6193 17.6421 17.6498 18.6625 18.7185 k = 0.5000-0.0541 0.5741 ( 1060 PWs) bands (ev): -5.5079 -5.4851 2.2422 2.4331 3.0461 3.2519 3.4921 3.5520 3.9503 4.2921 4.9769 5.2178 5.4997 5.5365 6.0814 6.1845 7.4423 7.6583 15.6716 15.6865 17.6381 17.6459 18.6569 18.7130 k = 0.5000-0.0451 0.5805 ( 1060 PWs) bands (ev): -5.5081 -5.4850 2.2523 2.4502 3.0390 3.2492 3.4831 3.5554 3.9410 4.2825 5.0025 5.2564 5.4859 5.5350 6.0413 6.1447 7.4511 7.6679 15.7272 15.7469 17.6346 17.6425 18.6521 18.7082 k = 0.5000-0.0361 0.5869 ( 1058 PWs) bands (ev): -5.5083 -5.4850 2.2610 2.4649 3.0330 3.2471 3.4750 3.5582 3.9333 4.2743 5.0244 5.2913 5.4745 5.5360 6.0054 6.1090 7.4584 7.6757 15.7749 15.7989 17.6317 17.6398 18.6483 18.7042 k = 0.5000-0.0271 0.5932 ( 1056 PWs) bands (ev): -5.5085 -5.4849 2.2678 2.4768 3.0284 3.2456 3.4682 3.5606 3.9271 4.2675 5.0422 5.3211 5.4654 5.5387 5.9749 6.0788 7.4641 7.6818 15.8135 15.8413 17.6294 17.6376 18.6452 18.7009 k = 0.5000-0.0180 0.5996 ( 1052 PWs) bands (ev): -5.5086 -5.4849 2.2728 2.4854 3.0251 3.2446 3.4631 3.5623 3.9226 4.2626 5.0552 5.3444 5.4587 5.5420 5.9515 6.0555 7.4682 7.6861 15.8419 15.8726 17.6278 17.6361 18.6431 18.6986 k = 0.5000-0.0090 0.6060 ( 1048 PWs) bands (ev): -5.5087 -5.4849 2.2759 2.4908 3.0231 3.2441 3.4600 3.5634 3.9199 4.2596 5.0631 5.3593 5.4545 5.5448 5.9366 6.0408 7.4706 7.6888 15.8593 15.8918 17.6268 17.6352 18.6418 18.6971 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -5.5087 -5.4849 2.2769 2.4925 3.0224 3.2439 3.4589 3.5638 3.9190 4.2585 5.0658 5.3645 5.4530 5.5458 5.9314 6.0357 7.4715 7.6896 15.8651 15.8983 17.6265 17.6349 18.6414 18.6966 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -5.5087 -5.4849 2.2769 2.4925 3.0224 3.2439 3.4589 3.5638 3.9190 4.2585 5.0658 5.3645 5.4530 5.5458 5.9314 6.0357 7.4715 7.6896 15.8651 15.8983 17.6265 17.6349 18.6414 18.6966 k = 0.4946 0.0094 0.6124 ( 1048 PWs) bands (ev): -5.5088 -5.4850 2.2765 2.4917 3.0215 3.2430 3.4600 3.5655 3.9191 4.2584 5.0634 5.3605 5.4495 5.5432 5.9385 6.0431 7.4720 7.6901 15.8624 15.8953 17.6250 17.6331 18.6314 18.6912 k = 0.4891 0.0188 0.6124 ( 1048 PWs) bands (ev): -5.5090 -5.4853 2.2754 2.4892 3.0191 3.2407 3.4627 3.5708 3.9196 4.2579 5.0573 5.3504 5.4383 5.5330 5.9587 6.0656 7.4736 7.6916 15.8545 15.8866 17.6200 17.6274 18.6055 18.6751 k = 0.4837 0.0282 0.6124 ( 1056 PWs) bands (ev): -5.5094 -5.4858 2.2734 2.4849 3.0159 3.2372 3.4663 3.5795 3.9204 4.2571 5.0486 5.3369 5.4193 5.5148 5.9897 6.1014 7.4762 7.6939 15.8419 15.8727 17.6111 17.6172 18.5711 18.6501 k = 0.4783 0.0377 0.6124 ( 1058 PWs) bands (ev): -5.5100 -5.4864 2.2707 2.4788 3.0127 3.2330 3.4706 3.5914 3.9217 4.2561 5.0384 5.3216 5.3935 5.4903 6.0289 6.1475 7.4798 7.6969 15.8249 15.8542 17.5984 17.6026 18.5344 18.6202 k = 0.4728 0.0471 0.6124 ( 1058 PWs) bands (ev): -5.5106 -5.4872 2.2674 2.4710 3.0102 3.2284 3.4752 3.6057 3.9238 4.2550 5.0273 5.3056 5.3626 5.4613 6.0740 6.2004 7.4844 7.7006 15.8042 15.8317 17.5817 17.5836 18.4990 18.5887 k = 0.4674 0.0565 0.6124 ( 1065 PWs) bands (ev): -5.5113 -5.4881 2.2633 2.4614 3.0088 3.2236 3.4797 3.6217 3.9265 4.2538 5.0157 5.2890 5.3284 5.4292 6.1230 6.2574 7.4897 7.7047 15.7800 15.8056 17.5601 17.5619 18.4669 18.5580 k = 0.4620 0.0659 0.6124 ( 1065 PWs) bands (ev): -5.5121 -5.4890 2.2587 2.4504 3.0090 3.2190 3.4838 3.6388 3.9304 4.2529 5.0039 5.2708 5.2937 5.3954 6.1743 6.3165 7.4960 7.7092 15.7529 15.7767 17.5339 17.5385 18.4391 18.5297 k = 0.4565 0.0753 0.6124 ( 1063 PWs) bands (ev): -5.5129 -5.4900 2.2535 2.4381 3.0110 3.2150 3.4870 3.6565 3.9356 4.2525 4.9921 5.2442 5.2664 5.3609 6.2267 6.3761 7.5032 7.7140 15.7234 15.7453 17.5051 17.5127 18.4156 18.5046 k = 0.4511 0.0847 0.6124 ( 1061 PWs) bands (ev): -5.5138 -5.4911 2.2479 2.4249 3.0148 3.2116 3.4888 3.6741 3.9421 4.2528 4.9803 5.2074 5.2487 5.3265 6.2789 6.4351 7.5112 7.7189 15.6919 15.7122 17.4747 17.4854 18.3962 18.4829 k = 0.4457 0.0941 0.6124 ( 1065 PWs) bands (ev): -5.5147 -5.4922 2.2420 2.4110 3.0203 3.2091 3.4889 3.6912 3.9500 4.2541 4.9685 5.1682 5.2334 5.2930 6.3303 6.4925 7.5201 7.7237 15.6589 15.6779 17.4437 17.4571 18.3805 18.4644 k = 0.4402 0.1035 0.6124 ( 1065 PWs) bands (ev): -5.5155 -5.4933 2.2358 2.3967 3.0274 3.2077 3.4871 3.7074 3.9596 4.2567 4.9568 5.1287 5.2180 5.2621 6.3801 6.5477 7.5298 7.7282 15.6251 15.6430 17.4129 17.4286 18.3680 18.4490 k = 0.4348 0.1130 0.6124 ( 1064 PWs) bands (ev): -5.5164 -5.4944 2.2296 2.3825 3.0359 3.2073 3.4833 3.7223 3.9706 4.2609 4.9449 5.0894 5.2002 5.2361 6.4277 6.6000 7.5404 7.7324 15.5911 15.6081 17.3829 17.4007 18.3580 18.4364 k = 0.4293 0.1224 0.6124 ( 1062 PWs) bands (ev): -5.5172 -5.4954 2.2234 2.3686 3.0454 3.2081 3.4777 3.7354 3.9830 4.2668 4.9329 5.0508 5.1781 5.2173 6.4727 6.6488 7.5518 7.7361 15.5574 15.5736 17.3544 17.3739 18.3503 18.4261 k = 0.4239 0.1318 0.6124 ( 1062 PWs) bands (ev): -5.5180 -5.4964 2.2174 2.3551 3.0558 3.2100 3.4701 3.7467 3.9965 4.2744 4.9205 5.0134 5.1537 5.2042 6.5145 6.6936 7.5640 7.7390 15.5248 15.5403 17.3279 17.3486 18.3443 18.4177 k = 0.4185 0.1412 0.6124 ( 1063 PWs) bands (ev): -5.5187 -5.4974 2.2117 2.3425 3.0665 3.2129 3.4611 3.7559 4.0109 4.2837 4.9076 4.9775 5.1299 5.1943 6.5529 6.7342 7.5768 7.7410 15.4937 15.5086 17.3036 17.3253 18.3397 18.4110 k = 0.4130 0.1506 0.6124 ( 1063 PWs) bands (ev): -5.5194 -5.4982 2.2064 2.3309 3.0774 3.2168 3.4508 3.7631 4.0256 4.2944 4.8943 4.9437 5.1083 5.1862 6.5876 6.7702 7.5900 7.7421 15.4648 15.4791 17.2818 17.3044 18.3362 18.4057 k = 0.4076 0.1600 0.6124 ( 1059 PWs) bands (ev): -5.5200 -5.4990 2.2016 2.3204 3.0879 3.2216 3.4397 3.7685 4.0404 4.3061 4.8804 4.9127 5.0897 5.1796 6.6182 6.8015 7.6035 7.7422 15.4388 15.4523 17.2627 17.2859 18.3336 18.4016 k = 0.4022 0.1694 0.6124 ( 1059 PWs) bands (ev): -5.5205 -5.4997 2.1974 2.3114 3.0976 3.2271 3.4283 3.7723 4.0543 4.3182 4.8655 4.8860 5.0743 5.1741 6.6446 6.8279 7.6169 7.7411 15.4159 15.4286 17.2465 17.2701 18.3316 18.3984 k = 0.3967 0.1789 0.6124 ( 1061 PWs) bands (ev): -5.5209 -5.5003 2.1938 2.3038 3.1061 3.2330 3.4170 3.7749 4.0669 4.3299 4.8482 4.8660 5.0620 5.1698 6.6664 6.8494 7.6297 7.7390 15.3967 15.4085 17.2331 17.2570 18.3302 18.3959 k = 0.3913 0.1883 0.6124 ( 1061 PWs) bands (ev): -5.5213 -5.5007 2.1910 2.2977 3.1132 3.2389 3.4067 3.7765 4.0775 4.3405 4.8302 4.8527 5.0527 5.1664 6.6836 6.8660 7.6414 7.7361 15.3814 15.3924 17.2227 17.2467 18.3292 18.3942 k = 0.3859 0.1977 0.6124 ( 1063 PWs) bands (ev): -5.5215 -5.5010 2.1890 2.2934 3.1183 3.2440 3.3983 3.7774 4.0856 4.3490 4.8154 4.8437 5.0463 5.1640 6.6960 6.8778 7.6510 7.7330 15.3703 15.3807 17.2152 17.2394 18.3285 18.3930 k = 0.3804 0.2071 0.6124 ( 1063 PWs) bands (ev): -5.5217 -5.5012 2.1877 2.2907 3.1215 3.2476 3.3926 3.7778 4.0908 4.3546 4.8059 4.8383 5.0425 5.1626 6.7035 6.8848 7.6576 7.7304 15.3637 15.3735 17.2107 17.2350 18.3282 18.3923 k = 0.3750 0.2165 0.6124 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.3750 0.2165 0.6124 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.3695 0.2133 0.6034 ( 1063 PWs) bands (ev): -5.5249 -5.5040 2.2018 2.3038 3.1018 3.2277 3.4071 3.8001 4.0878 4.3486 4.7432 4.7620 5.0553 5.2086 6.7007 6.8752 7.7095 7.7802 15.4360 15.4498 17.1286 17.1576 18.2973 18.3598 k = 0.3640 0.2101 0.5944 ( 1063 PWs) bands (ev): -5.5283 -5.5071 2.2160 2.3168 3.0808 3.2059 3.4240 3.8223 4.0823 4.3407 4.6687 4.6861 5.0874 5.2586 6.6970 6.8645 7.7598 7.8317 15.5100 15.5281 17.0432 17.0769 18.2692 18.3299 k = 0.3585 0.2070 0.5854 ( 1063 PWs) bands (ev): -5.5320 -5.5106 2.2300 2.3288 3.0597 3.1837 3.4406 3.8438 4.0757 4.3327 4.5900 4.6114 5.1278 5.3104 6.6952 6.8551 7.8108 7.8838 15.5827 15.6054 16.9540 16.9923 18.2435 18.3024 k = 0.3529 0.2038 0.5764 ( 1063 PWs) bands (ev): -5.5361 -5.5144 2.2437 2.3399 3.0387 3.1611 3.4558 3.8638 4.0670 4.3243 4.5127 4.5398 5.1725 5.3632 6.6954 6.8476 7.8623 7.9363 15.6532 15.6805 16.8624 16.9054 18.2202 18.2773 k = 0.3474 0.2006 0.5673 ( 1067 PWs) bands (ev): -5.5405 -5.5187 2.2570 2.3499 3.0177 3.1383 3.4686 3.8813 4.0540 4.3147 4.4413 4.4734 5.2201 5.4165 6.6979 6.8421 7.9143 7.9891 15.7199 15.7518 16.7707 16.8181 18.1991 18.2544 k = 0.3419 0.1974 0.5583 ( 1067 PWs) bands (ev): -5.5453 -5.5234 2.2700 2.3590 2.9969 3.1154 3.4777 3.8956 4.0332 4.3011 4.3807 4.4164 5.2698 5.4703 6.7030 6.8391 7.9666 8.0422 15.7803 15.8165 16.6823 16.7333 18.1801 18.2336 k = 0.3364 0.1942 0.5493 ( 1063 PWs) bands (ev): -5.5505 -5.5285 2.2826 2.3672 2.9762 3.0923 3.4816 3.9056 4.0009 4.2783 4.3360 4.3755 5.3214 5.5244 6.7110 6.8387 8.0191 8.0954 15.8303 15.8692 16.6028 16.6558 18.1631 18.2149 k = 0.3309 0.1910 0.5403 ( 1063 PWs) bands (ev): -5.5561 -5.5341 2.2948 2.3745 2.9557 3.0692 3.4789 3.9077 3.9581 4.2439 4.3096 4.3542 5.3747 5.5785 6.7220 6.8415 8.0719 8.1487 15.8633 15.9015 16.5414 16.5925 18.1479 18.1981 k = 0.3254 0.1879 0.5313 ( 1067 PWs) bands (ev): -5.5622 -5.5402 2.3066 2.3808 2.9354 3.0461 3.4682 3.8765 3.9323 4.2057 4.2991 4.3458 5.4296 5.6326 6.7363 6.8478 8.1246 8.2020 15.8707 15.9021 16.5095 16.5526 18.1345 18.1831 k = 0.3199 0.1847 0.5223 ( 1067 PWs) bands (ev): -5.5687 -5.5468 2.3180 2.3864 2.9154 3.0231 3.4489 3.8115 3.9291 4.1706 4.2997 4.3441 5.4864 5.6869 6.7542 6.8577 8.1774 8.2552 15.8459 15.8648 16.5137 16.5430 18.1228 18.1698 k = 0.3143 0.1815 0.5133 ( 1067 PWs) bands (ev): -5.5756 -5.5540 2.3290 2.3911 2.8956 3.0001 3.4209 3.7378 3.9277 4.1411 4.3066 4.3464 5.5450 5.7414 6.7757 6.8717 8.2301 8.3083 15.7896 15.7947 16.5496 16.5635 18.1128 18.1583 k = 0.3088 0.1783 0.5043 ( 1063 PWs) bands (ev): -5.5830 -5.5616 2.3395 2.3949 2.8762 2.9773 3.3847 3.6610 3.9255 4.1174 4.3169 4.3516 5.6057 5.7961 6.8010 6.8899 8.2826 8.3611 15.7020 15.7085 16.6071 16.6077 18.1045 18.1484 k = 0.3033 0.1751 0.4953 ( 1063 PWs) bands (ev): -5.5910 -5.5698 2.3495 2.3980 2.8571 2.9546 3.3417 3.5830 3.9225 4.0988 4.3282 4.3588 5.6685 5.8512 6.8301 6.9125 8.3348 8.4136 15.5953 15.6106 16.6680 16.6778 18.0980 18.1402 k = 0.2978 0.1719 0.4863 ( 1069 PWs) bands (ev): -5.5994 -5.5786 2.3589 2.4001 2.8382 2.9321 3.2931 3.5051 3.9188 4.0842 4.3391 4.3674 5.7335 5.9069 6.8631 6.9396 8.3867 8.4657 15.4799 15.5016 16.7389 16.7569 18.0932 18.1336 k = 0.2923 0.1687 0.4773 ( 1069 PWs) bands (ev): -5.6084 -5.5879 2.3678 2.4015 2.8196 2.9097 3.2409 3.4281 3.9147 4.0724 4.3488 4.3769 5.8010 5.9635 6.9000 6.9713 8.4383 8.5173 15.3587 15.3853 16.8170 16.8414 18.0903 18.1288 k = 0.2868 0.1656 0.4683 ( 1065 PWs) bands (ev): -5.6178 -5.5977 2.3762 2.4021 2.8012 2.8876 3.1863 3.3524 3.9103 4.0626 4.3567 4.3867 5.8708 6.0213 6.9407 7.0076 8.4893 8.5684 15.2338 15.2639 16.9003 16.9297 18.0895 18.1258 k = 0.2812 0.1624 0.4593 ( 1063 PWs) bands (ev): -5.6278 -5.6082 2.3839 2.4018 2.7828 2.8655 3.1304 3.2784 3.9058 4.0541 4.3624 4.3962 5.9431 6.0804 6.9852 7.0482 8.5399 8.6190 15.1061 15.1390 16.9875 17.0208 18.0908 18.1246 k = 0.2757 0.1592 0.4503 ( 1063 PWs) bands (ev): -5.6384 -5.6192 2.3909 2.4007 2.7643 2.8436 3.0744 3.2063 3.9014 4.0466 4.3655 4.4047 6.0176 6.1411 7.0332 7.0931 8.5899 8.6689 14.9765 15.0115 17.0777 17.1140 18.0944 18.1253 k = 0.2702 0.1560 0.4413 ( 1063 PWs) bands (ev): -5.6495 -5.6308 2.3972 2.3987 2.7454 2.8219 3.0192 3.1364 3.8972 4.0397 4.3661 4.4119 6.0944 6.2037 7.0848 7.1420 8.6393 8.7181 14.8456 14.8821 17.1706 17.2087 18.1007 18.1280 k = 0.2647 0.1528 0.4323 ( 1059 PWs) bands (ev): -5.6611 -5.6430 2.3958 2.4026 2.7258 2.8001 2.9658 3.0691 3.8932 4.0333 4.3643 4.4174 6.1733 6.2683 7.1398 7.1948 8.6879 8.7666 14.7137 14.7514 17.2657 17.3044 18.1099 18.1328 k = 0.2592 0.1496 0.4233 ( 1063 PWs) bands (ev): -5.6733 -5.6557 2.3920 2.4072 2.7048 2.7782 2.9151 3.0044 3.8894 4.0272 4.3600 4.4210 6.2541 6.3350 7.1979 7.2512 8.7358 8.8142 14.5812 14.6198 17.3626 17.4007 18.1225 18.1400 k = 0.2537 0.1465 0.4143 ( 1065 PWs) bands (ev): -5.6860 -5.6690 2.3874 2.4108 2.6817 2.7560 2.8682 2.9429 3.8860 4.0216 4.3536 4.4225 6.3367 6.4038 7.2591 7.3109 8.7830 8.8611 14.4483 14.4875 17.4613 17.4969 18.1392 18.1495 k = 0.2482 0.1433 0.4052 ( 1065 PWs) bands (ev): -5.6992 -5.6829 2.3820 2.4135 2.6556 2.7330 2.8262 2.8851 3.8831 4.0163 4.3453 4.4221 6.4207 6.4747 7.3232 7.3737 8.8294 8.9070 14.3153 14.3548 17.5614 17.5921 18.1608 18.1618 k = 0.2426 0.1401 0.3962 ( 1065 PWs) bands (ev): -5.7130 -5.6972 2.3757 2.4150 2.6258 2.7083 2.7900 2.8319 3.8805 4.0114 4.3353 4.4197 6.5060 6.5477 7.3900 7.4392 8.8749 8.9521 14.1822 14.2220 17.6625 17.6852 18.1772 18.1884 k = 0.2371 0.1369 0.3872 ( 1061 PWs) bands (ev): -5.7273 -5.7122 2.3687 2.4154 2.5924 2.6806 2.7596 2.7847 3.8786 4.0070 4.3239 4.4154 6.5923 6.6227 7.4594 7.5074 8.9196 8.9962 14.0494 14.0892 17.7643 17.7745 18.1960 18.2239 k = 0.2316 0.1337 0.3782 ( 1061 PWs) bands (ev): -5.7420 -5.7276 2.3609 2.4144 2.5562 2.6486 2.7342 2.7451 3.8769 4.0029 4.3112 4.4094 6.6795 6.6994 7.5312 7.5778 8.9633 9.0393 13.9170 13.9566 17.8581 17.8659 18.2192 18.2692 k = 0.2261 0.1305 0.3692 ( 1061 PWs) bands (ev): -5.7572 -5.7435 2.3523 2.4121 2.5185 2.6121 2.7126 2.7133 3.8759 3.9993 4.2976 4.4019 6.7671 6.7777 7.6052 7.6503 9.0060 9.0814 13.7850 13.8244 17.9340 17.9660 18.2481 18.3262 k = 0.2206 0.1274 0.3602 ( 1061 PWs) bands (ev): -5.7729 -5.7598 2.3430 2.4081 2.4804 2.5730 2.6874 2.6937 3.8755 3.9962 4.2834 4.3930 6.8551 6.8575 7.6812 7.7246 9.0477 9.1224 13.6536 13.6927 18.0014 18.0615 18.2858 18.3959 k = 0.2151 0.1242 0.3512 ( 1061 PWs) bands (ev): -5.7890 -5.7766 2.3330 2.4023 2.4430 2.5336 2.6655 2.6766 3.8755 3.9936 4.2686 4.3831 6.9384 6.9433 7.7590 7.8005 9.0885 9.1623 13.5230 13.5617 18.0610 18.1474 18.3374 18.4776 k = 0.2096 0.1210 0.3422 ( 1061 PWs) bands (ev): -5.8055 -5.7938 2.3221 2.3942 2.4070 2.4961 2.6459 2.6606 3.8762 3.9914 4.2537 4.3722 7.0203 7.0315 7.8384 7.8777 9.1282 9.2011 13.3932 13.4314 18.1147 18.2183 18.4083 18.5693 k = 0.2040 0.1178 0.3332 ( 1057 PWs) bands (ev): -5.8224 -5.8114 2.3101 2.3732 2.3829 2.4619 2.6279 2.6453 3.8774 3.9899 4.2386 4.3606 7.1030 7.1194 7.9191 7.9560 9.1669 9.2388 13.2644 13.3020 18.1650 18.2752 18.4974 18.6687 k = 0.1985 0.1146 0.3242 ( 1057 PWs) bands (ev): -5.8397 -5.8292 2.2963 2.3425 2.3669 2.4330 2.6110 2.6305 3.8792 3.9888 4.2237 4.3485 7.1864 7.2071 8.0010 8.0353 9.2044 9.2754 13.1367 13.1736 18.2139 18.3248 18.5982 18.7737 k = 0.1930 0.1114 0.3152 ( 1061 PWs) bands (ev): -5.8572 -5.8474 2.2792 2.3165 2.3456 2.4104 2.5949 2.6158 3.8814 3.9882 4.2089 4.3359 7.2702 7.2943 8.0837 8.1151 9.2409 9.3107 13.0101 13.0462 18.2628 18.3722 18.7054 18.8828 k = 0.1875 0.1083 0.3062 ( 1061 PWs) bands (ev): -5.8750 -5.8659 2.2579 2.2965 2.3204 2.3928 2.5793 2.6012 3.8843 3.9881 4.1947 4.3233 7.3542 7.3811 8.1670 8.1954 9.2762 9.3449 12.8848 12.9201 18.3129 18.4202 18.8160 18.9948 k = 0.1820 0.1051 0.2972 ( 1065 PWs) bands (ev): -5.8930 -5.8845 2.2341 2.2807 2.2939 2.3777 2.5640 2.5864 3.8876 3.9885 4.1810 4.3106 7.4383 7.4672 8.2506 8.2758 9.3105 9.3778 12.7608 12.7954 18.3650 18.4703 18.9288 19.1088 k = 0.1765 0.1019 0.2882 ( 1065 PWs) bands (ev): -5.9112 -5.9034 2.2102 2.2670 2.2677 2.3638 2.5491 2.5716 3.8915 3.9895 4.1680 4.2979 7.5225 7.5527 8.3343 8.3561 9.3436 9.4096 12.6383 12.6720 18.4196 18.5230 19.0427 19.2241 k = 0.1710 0.0987 0.2792 ( 1065 PWs) bands (ev): -5.9296 -5.9223 2.1874 2.2428 2.2541 2.3501 2.5344 2.5568 3.8958 3.9909 4.1556 4.2855 7.6065 7.6375 8.4177 8.4360 9.3756 9.4402 12.5174 12.5501 18.4770 18.5790 19.1572 19.3403 k = 0.1654 0.0955 0.2702 ( 1065 PWs) bands (ev): -5.9480 -5.9414 2.1660 2.2193 2.2417 2.3365 2.5198 2.5417 3.9006 3.9928 4.1441 4.2733 7.6902 7.7216 8.5005 8.5154 9.4065 9.4695 12.3981 12.4299 18.5376 18.6384 19.2718 19.4567 k = 0.1599 0.0923 0.2612 ( 1057 PWs) bands (ev): -5.9665 -5.9604 2.1465 2.1978 2.2296 2.3228 2.5053 2.5266 3.9060 3.9952 4.1333 4.2615 7.7737 7.8050 8.5826 8.5940 9.4363 9.4977 12.2806 12.3114 18.6015 18.7015 19.3861 19.5729 k = 0.1544 0.0891 0.2522 ( 1051 PWs) bands (ev): -5.9851 -5.9795 2.1286 2.1779 2.2177 2.3089 2.4909 2.5113 3.9117 3.9981 4.1235 4.2501 7.8567 7.8876 8.6635 8.6714 9.4650 9.5247 12.1649 12.1947 18.6690 18.7682 19.4997 19.6884 k = 0.1489 0.0860 0.2431 ( 1051 PWs) bands (ev): -6.0035 -5.9985 2.1124 2.1598 2.2058 2.2948 2.4765 2.4960 3.9177 4.0012 4.1145 4.2391 7.9391 7.9694 8.7430 8.7476 9.4925 9.5504 12.0511 12.0798 18.7400 18.8388 19.6121 19.8027 k = 0.1434 0.0828 0.2341 ( 1047 PWs) bands (ev): -6.0219 -6.0173 2.0979 2.1433 2.1942 2.2807 2.4621 2.4806 3.9242 4.0047 4.1063 4.2286 8.0210 8.0503 8.8209 8.8222 9.5189 9.5750 11.9393 11.9669 18.8148 18.9132 19.7228 19.9152 k = 0.1379 0.0796 0.2251 ( 1049 PWs) bands (ev): -6.0401 -6.0360 2.0850 2.1285 2.1827 2.2665 2.4478 2.4653 3.9308 4.0085 4.0990 4.2185 8.1021 8.1304 8.8950 8.8969 9.5443 9.5983 11.8296 11.8561 18.8932 18.9914 19.8315 20.0255 k = 0.1324 0.0764 0.2161 ( 1049 PWs) bands (ev): -6.0581 -6.0544 2.0736 2.1153 2.1714 2.2523 2.4337 2.4500 3.9377 4.0125 4.0926 4.2090 8.1826 8.2096 8.9659 8.9708 9.5685 9.6205 11.7221 11.7474 18.9752 19.0733 19.9376 20.1329 k = 0.1268 0.0732 0.2071 ( 1049 PWs) bands (ev): -6.0759 -6.0726 2.0637 2.1036 2.1604 2.2382 2.4197 2.4349 3.9449 4.0167 4.0869 4.1999 8.2622 8.2879 9.0345 9.0424 9.5917 9.6415 11.6167 11.6409 19.0608 19.1588 20.0407 20.2369 k = 0.1213 0.0700 0.1981 ( 1049 PWs) bands (ev): -6.0933 -6.0904 2.0552 2.0932 2.1495 2.2242 2.4060 2.4201 3.9522 4.0212 4.0820 4.1914 8.3410 8.3653 9.1009 9.1114 9.6138 9.6614 11.5137 11.5367 19.1499 19.2477 20.1402 20.3369 k = 0.1158 0.0669 0.1891 ( 1049 PWs) bands (ev): -6.1104 -6.1079 2.0479 2.0841 2.1390 2.2103 2.3927 2.4056 3.9597 4.0258 4.0779 4.1834 8.4189 8.4418 9.1646 9.1777 9.6349 9.6801 11.4130 11.4348 19.2422 19.3399 20.2356 20.4322 k = 0.1103 0.0637 0.1801 ( 1043 PWs) bands (ev): -6.1271 -6.1249 2.0418 2.0762 2.1287 2.1967 2.3797 2.3916 3.9673 4.0305 4.0746 4.1759 8.4958 8.5173 9.2258 9.2412 9.6551 9.6977 11.3147 11.3353 19.3376 19.4351 20.3266 20.5222 k = 0.1048 0.0605 0.1711 ( 1037 PWs) bands (ev): -6.1434 -6.1415 2.0368 2.0694 2.1188 2.1833 2.3672 2.3780 3.9750 4.0353 4.0719 4.1688 8.5718 8.5918 9.2841 9.3016 9.6742 9.7143 11.2189 11.2383 19.4357 19.5328 20.4125 20.6064 k = 0.0993 0.0573 0.1621 ( 1037 PWs) bands (ev): -6.1591 -6.1575 2.0326 2.0634 2.1092 2.1702 2.3553 2.3649 3.9827 4.0401 4.0697 4.1621 8.6466 8.6652 9.3395 9.3589 9.6924 9.7298 11.1256 11.1438 19.5361 19.6327 20.4931 20.6843 k = 0.0938 0.0541 0.1531 ( 1041 PWs) bands (ev): -6.1743 -6.1729 2.0292 2.0582 2.0999 2.1573 2.3439 2.3525 3.9902 4.0448 4.0681 4.1558 8.7204 8.7376 9.3918 9.4130 9.7097 9.7442 11.0347 11.0517 19.6385 19.7342 20.5682 20.7555 k = 0.0882 0.0509 0.1441 ( 1041 PWs) bands (ev): -6.1889 -6.1877 2.0266 2.0538 2.0910 2.1448 2.3332 2.3408 3.9978 4.0494 4.0670 4.1499 8.7930 8.8089 9.4410 9.4637 9.7261 9.7577 10.9464 10.9622 19.7422 19.8366 20.6375 20.8196 k = 0.0827 0.0478 0.1351 ( 1035 PWs) bands (ev): -6.2028 -6.2019 2.0246 2.0501 2.0825 2.1327 2.3232 2.3298 4.0054 4.0541 4.0664 4.1444 8.8646 8.8791 9.4870 9.5111 9.7416 9.7702 10.8607 10.8753 19.8465 19.9390 20.7012 20.8766 k = 0.0772 0.0446 0.1261 ( 1035 PWs) bands (ev): -6.2161 -6.2153 2.0231 2.0467 2.0745 2.1210 2.3140 2.3196 4.0127 4.0585 4.0662 4.1391 8.9349 8.9481 9.5297 9.5550 9.7564 9.7818 10.7774 10.7909 19.9506 20.0406 20.7595 20.9266 k = 0.0717 0.0414 0.1171 ( 1035 PWs) bands (ev): -6.2286 -6.2280 2.0220 2.0438 2.0669 2.1098 2.3055 2.3103 4.0199 4.0627 4.0664 4.1342 9.0040 9.0160 9.5690 9.5954 9.7704 9.7926 10.6967 10.7090 20.0534 20.1399 20.8131 20.9699 k = 0.0662 0.0382 0.1081 ( 1043 PWs) bands (ev): -6.2404 -6.2399 2.0211 2.0412 2.0598 2.0991 2.2978 2.3017 4.0267 4.0665 4.0669 4.1294 9.0720 9.0828 9.6050 9.6321 9.7836 9.8025 10.6184 10.6295 20.1538 20.2354 20.8627 21.0071 k = 0.0607 0.0350 0.0991 ( 1043 PWs) bands (ev): -6.2514 -6.2510 2.0205 2.0389 2.0533 2.0890 2.2910 2.2941 4.0333 4.0678 4.0702 4.1250 9.1387 9.1485 9.6376 9.6653 9.7963 9.8118 10.5425 10.5525 20.2502 20.3254 20.9096 21.0394 k = 0.0551 0.0318 0.0901 ( 1039 PWs) bands (ev): -6.2615 -6.2612 2.0202 2.0368 2.0474 2.0796 2.2850 2.2874 4.0396 4.0690 4.0735 4.1208 9.2044 9.2131 9.6669 9.6948 9.8083 9.8205 10.4689 10.4778 20.3409 20.4079 20.9552 21.0680 k = 0.0496 0.0287 0.0810 ( 1043 PWs) bands (ev): -6.2708 -6.2705 2.0199 2.0349 2.0420 2.0707 2.2796 2.2815 4.0456 4.0703 4.0765 4.1167 9.2689 9.2766 9.6928 9.7206 9.8196 9.8288 10.3975 10.4053 20.4239 20.4808 21.0011 21.0949 k = 0.0441 0.0255 0.0720 ( 1043 PWs) bands (ev): -6.2791 -6.2790 2.0198 2.0331 2.0373 2.0625 2.2751 2.2764 4.0512 4.0719 4.0791 4.1128 9.3324 9.3391 9.7154 9.7426 9.8303 9.8367 10.3282 10.3350 20.4973 20.5425 21.0482 21.1218 k = 0.0386 0.0223 0.0630 ( 1045 PWs) bands (ev): -6.2866 -6.2865 2.0197 2.0314 2.0331 2.0549 2.2711 2.2721 4.0565 4.0736 4.0814 4.1091 9.3948 9.4006 9.7350 9.7608 9.8403 9.8443 10.2610 10.2668 20.5593 20.5924 21.0967 21.1503 k = 0.0331 0.0191 0.0540 ( 1053 PWs) bands (ev): -6.2931 -6.2930 2.0197 2.0296 2.0298 2.0481 2.2678 2.2684 4.0614 4.0754 4.0831 4.1054 9.4564 9.4613 9.7515 9.7752 9.8493 9.8515 10.1957 10.2005 20.6090 20.6310 21.1453 21.1812 k = 0.0276 0.0159 0.0450 ( 1059 PWs) bands (ev): -6.2986 -6.2986 2.0198 2.0269 2.0283 2.0420 2.2651 2.2654 4.0659 4.0772 4.0845 4.1018 9.5171 9.5211 9.7652 9.7860 9.8570 9.8581 10.1324 10.1362 20.6467 20.6597 21.1922 21.2136 k = 0.0221 0.0127 0.0360 ( 1063 PWs) bands (ev): -6.3032 -6.3032 2.0200 2.0250 2.0270 2.0367 2.2630 2.2631 4.0701 4.0790 4.0854 4.0984 9.5770 9.5803 9.7765 9.7937 9.8631 9.8636 10.0711 10.0740 20.6736 20.6803 21.2346 21.2458 k = 0.0165 0.0096 0.0270 ( 1065 PWs) bands (ev): -6.3068 -6.3068 2.0203 2.0237 2.0259 2.0323 2.2614 2.2614 4.0741 4.0808 4.0858 4.0949 9.6362 9.6387 9.7855 9.7987 9.8666 9.8669 10.0125 10.0145 20.6918 20.6945 21.2702 21.2749 k = 0.0110 0.0064 0.0180 ( 1067 PWs) bands (ev): -6.3093 -6.3093 2.0209 2.0231 2.0249 2.0285 2.2602 2.2602 4.0778 4.0824 4.0859 4.0916 9.6946 9.6962 9.7924 9.8014 9.8646 9.8650 9.9595 9.9605 20.7031 20.7039 21.2969 21.2983 k = 0.0055 0.0032 0.0090 ( 1067 PWs) bands (ev): -6.3108 -6.3108 2.0219 2.0231 2.0240 2.0256 2.2595 2.2595 4.0814 4.0838 4.0856 4.0882 9.7515 9.7524 9.7974 9.8019 9.8472 9.8477 9.9222 9.9224 20.7091 20.7092 21.3133 21.3135 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -6.3114 -6.3114 2.0234 2.0234 2.0234 2.0234 2.2593 2.2593 4.0848 4.0848 4.0848 4.0848 9.8005 9.8005 9.8005 9.8005 9.8105 9.8105 9.9112 9.9112 20.7109 20.7109 21.3188 21.3188 k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev): -6.3114 -6.3114 2.0234 2.0234 2.0234 2.0234 2.2593 2.2593 4.0848 4.0848 4.0848 4.0848 9.8005 9.8005 9.8005 9.8005 9.8105 9.8105 9.9112 9.9112 20.7109 20.7109 21.3188 21.3188 k = 0.0089 0.0052 0.0036 ( 1067 PWs) bands (ev): -6.3109 -6.3109 2.0219 2.0235 2.0235 2.0257 2.2595 2.2595 4.0813 4.0847 4.0847 4.0883 9.7523 9.7523 9.7974 9.8023 9.8472 9.8472 9.9220 9.9220 20.7092 20.7092 21.3131 21.3131 k = 0.0179 0.0103 0.0073 ( 1067 PWs) bands (ev): -6.3093 -6.3093 2.0210 2.0239 2.0239 2.0286 2.2602 2.2602 4.0777 4.0841 4.0841 4.0917 9.6958 9.6958 9.7928 9.8025 9.8651 9.8651 9.9586 9.9586 20.7035 20.7035 21.2967 21.2967 k = 0.0268 0.0155 0.0109 ( 1061 PWs) bands (ev): -6.3068 -6.3068 2.0209 2.0245 2.0245 2.0322 2.2614 2.2614 4.0742 4.0832 4.0832 4.0952 9.6374 9.6374 9.7868 9.8014 9.8679 9.8679 10.0108 10.0108 20.6930 20.6930 21.2710 21.2710 k = 0.0357 0.0206 0.0146 ( 1061 PWs) bands (ev): -6.3033 -6.3033 2.0215 2.0253 2.0253 2.0365 2.2630 2.2630 4.0706 4.0820 4.0820 4.0985 9.5776 9.5776 9.7794 9.7988 9.8652 9.8652 10.0682 10.0682 20.6758 20.6758 21.2386 21.2386 k = 0.0446 0.0258 0.0182 ( 1058 PWs) bands (ev): -6.2988 -6.2988 2.0227 2.0264 2.0264 2.0414 2.2651 2.2651 4.0670 4.0804 4.0804 4.1018 9.5164 9.5164 9.7705 9.7947 9.8599 9.8599 10.1282 10.1282 20.6496 20.6496 21.2029 21.2029 k = 0.0536 0.0309 0.0219 ( 1055 PWs) bands (ev): -6.2934 -6.2934 2.0245 2.0277 2.0277 2.0470 2.2678 2.2678 4.0634 4.0785 4.0785 4.1051 9.4539 9.4539 9.7603 9.7892 9.8527 9.8527 10.1902 10.1902 20.6115 20.6115 21.1682 21.1682 k = 0.0625 0.0361 0.0255 ( 1049 PWs) bands (ev): -6.2870 -6.2870 2.0270 2.0292 2.0292 2.0532 2.2711 2.2711 4.0599 4.0764 4.0764 4.1084 9.3898 9.3898 9.7488 9.7823 9.8439 9.8439 10.2539 10.2539 20.5588 20.5588 21.1382 21.1382 k = 0.0714 0.0412 0.0292 ( 1046 PWs) bands (ev): -6.2796 -6.2796 2.0302 2.0310 2.0310 2.0600 2.2749 2.2749 4.0565 4.0739 4.0739 4.1116 9.3239 9.3239 9.7359 9.7740 9.8336 9.8336 10.3194 10.3194 20.4902 20.4902 21.1156 21.1156 k = 0.0804 0.0464 0.0328 ( 1046 PWs) bands (ev): -6.2714 -6.2714 2.0329 2.0329 2.0339 2.0673 2.2794 2.2794 4.0531 4.0711 4.0711 4.1149 9.2561 9.2561 9.7217 9.7642 9.8218 9.8218 10.3866 10.3866 20.4063 20.4063 21.1012 21.1012 k = 0.0893 0.0515 0.0365 ( 1046 PWs) bands (ev): -6.2622 -6.2622 2.0351 2.0351 2.0382 2.0752 2.2846 2.2846 4.0499 4.0681 4.0681 4.1181 9.1862 9.1862 9.7062 9.7530 9.8087 9.8087 10.4559 10.4559 20.3089 20.3089 21.0942 21.0942 k = 0.0982 0.0567 0.0401 ( 1040 PWs) bands (ev): -6.2523 -6.2523 2.0376 2.0376 2.0431 2.0836 2.2905 2.2905 4.0469 4.0651 4.0651 4.1215 9.1142 9.1142 9.6895 9.7406 9.7943 9.7943 10.5271 10.5271 20.2002 20.2002 21.0935 21.0935 k = 0.1071 0.0619 0.0437 ( 1046 PWs) bands (ev): -6.2415 -6.2415 2.0404 2.0404 2.0485 2.0924 2.2970 2.2970 4.0440 4.0617 4.0617 4.1249 9.0397 9.0397 9.6715 9.7267 9.7785 9.7785 10.6004 10.6004 20.0827 20.0827 21.0976 21.0976 k = 0.1161 0.0670 0.0474 ( 1046 PWs) bands (ev): -6.2299 -6.2299 2.0437 2.0437 2.0544 2.1017 2.3043 2.3043 4.0414 4.0583 4.0583 4.1284 8.9630 8.9630 9.6524 9.7115 9.7615 9.7615 10.6757 10.6757 19.9585 19.9585 21.1054 21.1054 k = 0.1250 0.0722 0.0510 ( 1040 PWs) bands (ev): -6.2175 -6.2175 2.0475 2.0475 2.0609 2.1114 2.3124 2.3124 4.0391 4.0548 4.0548 4.1321 8.8838 8.8838 9.6321 9.6951 9.7433 9.7433 10.7533 10.7533 19.8291 19.8291 21.1158 21.1158 k = 0.1339 0.0773 0.0547 ( 1040 PWs) bands (ev): -6.2045 -6.2045 2.0518 2.0518 2.0676 2.1214 2.3211 2.3211 4.0372 4.0512 4.0512 4.1359 8.8021 8.8021 9.6108 9.6773 9.7240 9.7240 10.8329 10.8329 19.6960 19.6960 21.1280 21.1280 k = 0.1429 0.0825 0.0583 ( 1052 PWs) bands (ev): -6.1908 -6.1908 2.0567 2.0567 2.0747 2.1315 2.3303 2.3303 4.0354 4.0475 4.0475 4.1397 8.7179 8.7179 9.5883 9.6583 9.7034 9.7034 10.9146 10.9146 19.5605 19.5605 21.1414 21.1414 k = 0.1518 0.0876 0.0620 ( 1049 PWs) bands (ev): -6.1764 -6.1764 2.0625 2.0625 2.0822 2.1420 2.3403 2.3403 4.0343 4.0441 4.0441 4.1439 8.6311 8.6311 9.5648 9.6382 9.6818 9.6818 10.9984 10.9984 19.4234 19.4234 21.1555 21.1555 k = 0.1607 0.0928 0.0656 ( 1049 PWs) bands (ev): -6.1615 -6.1615 2.0691 2.0691 2.0900 2.1526 2.3508 2.3508 4.0337 4.0407 4.0407 4.1484 8.5419 8.5419 9.5405 9.6169 9.6592 9.6592 11.0843 11.0843 19.2855 19.2855 21.1697 21.1697 k = 0.1696 0.0979 0.0693 ( 1043 PWs) bands (ev): -6.1461 -6.1461 2.0767 2.0767 2.0981 2.1635 2.3620 2.3620 4.0336 4.0375 4.0375 4.1532 8.4502 8.4502 9.5152 9.5945 9.6356 9.6356 11.1721 11.1721 19.1475 19.1475 21.1837 21.1837 k = 0.1786 0.1031 0.0729 ( 1043 PWs) bands (ev): -6.1301 -6.1301 2.0853 2.0853 2.1064 2.1743 2.3735 2.3735 4.0341 4.0345 4.0345 4.1582 8.3560 8.3560 9.4891 9.5711 9.6110 9.6110 11.2617 11.2617 19.0101 19.0101 21.1971 21.1971 k = 0.1875 0.1083 0.0765 ( 1043 PWs) bands (ev): -6.1138 -6.1138 2.0950 2.0950 2.1149 2.1851 2.3854 2.3854 4.0317 4.0317 4.0352 4.1635 8.2595 8.2595 9.4621 9.5466 9.5855 9.5855 11.3531 11.3531 18.8736 18.8736 21.2096 21.2096 k = 0.1964 0.1134 0.0802 ( 1046 PWs) bands (ev): -6.0971 -6.0971 2.1060 2.1060 2.1235 2.1959 2.3977 2.3977 4.0292 4.0292 4.0369 4.1692 8.1606 8.1606 9.4345 9.5212 9.5593 9.5593 11.4461 11.4461 18.7384 18.7384 21.2209 21.2209 k = 0.2054 0.1186 0.0838 ( 1046 PWs) bands (ev): -6.0800 -6.0800 2.1184 2.1184 2.1322 2.2066 2.4103 2.4103 4.0270 4.0270 4.0394 4.1752 8.0596 8.0596 9.4062 9.4949 9.5322 9.5322 11.5407 11.5407 18.6051 18.6051 21.2308 21.2308 k = 0.2143 0.1237 0.0875 ( 1059 PWs) bands (ev): -6.0627 -6.0627 2.1323 2.1323 2.1409 2.2170 2.4230 2.4230 4.0250 4.0250 4.0423 4.1814 7.9563 7.9563 9.3772 9.4678 9.5045 9.5045 11.6366 11.6366 18.4737 18.4737 21.2391 21.2391 k = 0.2232 0.1289 0.0911 ( 1059 PWs) bands (ev): -6.0452 -6.0452 2.1478 2.1478 2.1498 2.2273 2.4360 2.4360 4.0236 4.0236 4.0463 4.1881 7.8513 7.8513 9.3478 9.4399 9.4762 9.4762 11.7338 11.7338 18.3446 18.3446 21.2456 21.2456 k = 0.2321 0.1340 0.0948 ( 1059 PWs) bands (ev): -6.0276 -6.0276 2.1586 2.1650 2.1650 2.2374 2.4490 2.4490 4.0227 4.0227 4.0511 4.1953 7.7443 7.7443 9.3180 9.4114 9.4473 9.4473 11.8320 11.8320 18.2181 18.2181 21.2504 21.2504 k = 0.2411 0.1392 0.0984 ( 1059 PWs) bands (ev): -6.0099 -6.0099 2.1673 2.1840 2.1840 2.2471 2.4621 2.4621 4.0222 4.0222 4.0566 4.2028 7.6357 7.6357 9.2878 9.3822 9.4179 9.4179 11.9311 11.9311 18.0942 18.0942 21.2532 21.2532 k = 0.2500 0.1443 0.1021 ( 1065 PWs) bands (ev): -5.9921 -5.9921 2.1760 2.2048 2.2048 2.2565 2.4752 2.4752 4.0221 4.0221 4.0629 4.2106 7.5256 7.5256 9.2572 9.3524 9.3881 9.3881 12.0310 12.0310 17.9731 17.9731 21.2541 21.2541 k = 0.2589 0.1495 0.1057 ( 1059 PWs) bands (ev): -5.9743 -5.9743 2.1846 2.2276 2.2276 2.2655 2.4883 2.4883 4.0227 4.0227 4.0702 4.2188 7.4141 7.4141 9.2266 9.3222 9.3581 9.3581 12.1313 12.1313 17.8550 17.8550 21.2530 21.2530 k = 0.2679 0.1546 0.1094 ( 1062 PWs) bands (ev): -5.9567 -5.9567 2.1930 2.2523 2.2523 2.2741 2.5012 2.5012 4.0237 4.0237 4.0781 4.2273 7.3013 7.3013 9.1958 9.2917 9.3278 9.3278 12.2320 12.2320 17.7400 17.7400 21.2501 21.2501 k = 0.2768 0.1598 0.1130 ( 1062 PWs) bands (ev): -5.9392 -5.9392 2.2013 2.2789 2.2789 2.2822 2.5140 2.5140 4.0253 4.0253 4.0870 4.2362 7.1875 7.1875 9.1650 9.2608 9.2974 9.2974 12.3329 12.3329 17.6282 17.6282 21.2455 21.2455 k = 0.2857 0.1650 0.1166 ( 1056 PWs) bands (ev): -5.9218 -5.9218 2.2094 2.2899 2.3075 2.3075 2.5268 2.5268 4.0274 4.0274 4.0966 4.2454 7.0730 7.0730 9.1343 9.2298 9.2670 9.2670 12.4337 12.4337 17.5195 17.5195 21.2391 21.2391 k = 0.2946 0.1701 0.1203 ( 1056 PWs) bands (ev): -5.9048 -5.9048 2.2173 2.2969 2.3379 2.3379 2.5395 2.5395 4.0301 4.0301 4.1070 4.2548 6.9577 6.9577 9.1039 9.1986 9.2366 9.2366 12.5341 12.5341 17.4142 17.4142 21.2313 21.2313 k = 0.3036 0.1753 0.1239 ( 1059 PWs) bands (ev): -5.8880 -5.8880 2.2249 2.3035 2.3702 2.3702 2.5523 2.5523 4.0331 4.0331 4.1180 4.2643 6.8421 6.8421 9.0737 9.1675 9.2064 9.2064 12.6340 12.6340 17.3121 17.3121 21.2221 21.2221 k = 0.3125 0.1804 0.1276 ( 1059 PWs) bands (ev): -5.8716 -5.8716 2.2323 2.3095 2.4039 2.4039 2.5654 2.5654 4.0366 4.0366 4.1298 4.2740 6.7262 6.7262 9.0439 9.1364 9.1764 9.1764 12.7332 12.7332 17.2134 17.2134 21.2117 21.2117 k = 0.3214 0.1856 0.1312 ( 1059 PWs) bands (ev): -5.8556 -5.8556 2.2395 2.3150 2.4385 2.4385 2.5793 2.5793 4.0406 4.0406 4.1421 4.2838 6.6104 6.6104 9.0146 9.1055 9.1469 9.1469 12.8314 12.8314 17.1182 17.1182 21.2003 21.2003 k = 0.3304 0.1907 0.1349 ( 1059 PWs) bands (ev): -5.8400 -5.8400 2.2463 2.3199 2.4732 2.4732 2.5949 2.5949 4.0448 4.0448 4.1550 4.2936 6.4948 6.4948 8.9860 9.0750 9.1178 9.1178 12.9282 12.9282 17.0263 17.0263 21.1881 21.1881 k = 0.3393 0.1959 0.1385 ( 1059 PWs) bands (ev): -5.8250 -5.8250 2.2530 2.3243 2.5062 2.5062 2.6139 2.6139 4.0493 4.0493 4.1683 4.3033 6.3798 6.3798 8.9581 9.0449 9.0893 9.0893 13.0236 13.0236 16.9378 16.9378 21.1752 21.1752 k = 0.3482 0.2010 0.1422 ( 1059 PWs) bands (ev): -5.8105 -5.8105 2.2593 2.3282 2.5350 2.5350 2.6387 2.6387 4.0540 4.0540 4.1821 4.3129 6.2656 6.2656 8.9310 9.0153 9.0615 9.0615 13.1171 13.1171 16.8528 16.8528 21.1620 21.1620 k = 0.3571 0.2062 0.1458 ( 1059 PWs) bands (ev): -5.7967 -5.7967 2.2654 2.3315 2.5578 2.5578 2.6711 2.6711 4.0588 4.0588 4.1961 4.3222 6.1525 6.1525 8.9049 8.9863 9.0346 9.0346 13.2086 13.2086 16.7713 16.7713 21.1484 21.1484 k = 0.3661 0.2114 0.1494 ( 1053 PWs) bands (ev): -5.7834 -5.7834 2.2713 2.3344 2.5747 2.5747 2.7108 2.7108 4.0636 4.0636 4.2104 4.3314 6.0409 6.0409 8.8800 8.9582 9.0085 9.0085 13.2977 13.2977 16.6934 16.6934 21.1348 21.1348 k = 0.3750 0.2165 0.1531 ( 1053 PWs) bands (ev): -5.7709 -5.7709 2.2769 2.3367 2.5874 2.5874 2.7558 2.7558 4.0682 4.0682 4.2247 4.3401 5.9311 5.9311 8.8562 8.9309 8.9835 8.9835 13.3840 13.3840 16.6190 16.6190 21.1213 21.1213 k = 0.3839 0.2217 0.1567 ( 1050 PWs) bands (ev): -5.7590 -5.7590 2.2822 2.3386 2.5975 2.5975 2.8046 2.8046 4.0725 4.0725 4.2390 4.3483 5.8236 5.8236 8.8337 8.9046 8.9596 8.9596 13.4673 13.4673 16.5482 16.5482 21.1080 21.1080 k = 0.3929 0.2268 0.1604 ( 1056 PWs) bands (ev): -5.7479 -5.7479 2.2872 2.3400 2.6057 2.6057 2.8559 2.8559 4.0763 4.0763 4.2530 4.3558 5.7187 5.7187 8.8125 8.8794 8.9370 8.9370 13.5471 13.5471 16.4812 16.4812 21.0952 21.0952 k = 0.4018 0.2320 0.1640 ( 1056 PWs) bands (ev): -5.7375 -5.7375 2.2920 2.3411 2.6126 2.6126 2.9091 2.9091 4.0796 4.0796 4.2670 4.3628 5.6170 5.6170 8.7930 8.8554 8.9157 8.9157 13.6232 13.6232 16.4181 16.4181 21.0828 21.0828 k = 0.4107 0.2371 0.1677 ( 1056 PWs) bands (ev): -5.7280 -5.7280 2.2966 2.3417 2.6185 2.6185 2.9634 2.9634 4.0821 4.0821 4.2806 4.3691 5.5192 5.5192 8.7751 8.8328 8.8960 8.8960 13.6951 13.6951 16.3590 16.3590 21.0712 21.0712 k = 0.4196 0.2423 0.1713 ( 1050 PWs) bands (ev): -5.7193 -5.7193 2.3010 2.3420 2.6236 2.6236 3.0182 3.0182 4.0839 4.0839 4.2939 4.3747 5.4259 5.4259 8.7589 8.8117 8.8778 8.8778 13.7624 13.7624 16.3042 16.3042 21.0603 21.0603 k = 0.4286 0.2474 0.1750 ( 1050 PWs) bands (ev): -5.7115 -5.7115 2.3051 2.3419 2.6280 2.6280 3.0727 3.0727 4.0844 4.0844 4.3065 4.3792 5.3379 5.3379 8.7445 8.7921 8.8612 8.8612 13.8246 13.8246 16.2537 16.2537 21.0503 21.0503 k = 0.4375 0.2526 0.1786 ( 1056 PWs) bands (ev): -5.7045 -5.7045 2.3091 2.3414 2.6317 2.6317 3.1260 3.1260 4.0837 4.0837 4.3185 4.3828 5.2561 5.2561 8.7319 8.7741 8.8463 8.8463 13.8811 13.8811 16.2080 16.2080 21.0412 21.0412 k = 0.4464 0.2577 0.1823 ( 1062 PWs) bands (ev): -5.6985 -5.6985 2.3128 2.3407 2.6348 2.6348 3.1771 3.1771 4.0818 4.0818 4.3297 4.3854 5.1815 5.1815 8.7214 8.7580 8.8333 8.8333 13.9317 13.9317 16.1673 16.1673 21.0332 21.0332 k = 0.4554 0.2629 0.1859 ( 1062 PWs) bands (ev): -5.6933 -5.6933 2.3163 2.3397 2.6374 2.6374 3.2249 3.2249 4.0788 4.0788 4.3402 4.3869 5.1156 5.1156 8.7128 8.7436 8.8222 8.8222 13.9756 13.9756 16.1321 16.1321 21.0263 21.0263 k = 0.4643 0.2681 0.1895 ( 1062 PWs) bands (ev): -5.6890 -5.6890 2.3195 2.3384 2.6395 2.6395 3.2677 3.2677 4.0749 4.0749 4.3497 4.3874 5.0593 5.0593 8.7063 8.7312 8.8130 8.8130 14.0124 14.0124 16.1026 16.1026 21.0206 21.0206 k = 0.4732 0.2732 0.1932 ( 1062 PWs) bands (ev): -5.6857 -5.6857 2.3226 2.3368 2.6410 2.6410 3.3039 3.3039 4.0705 4.0705 4.3583 4.3867 5.0140 5.0140 8.7020 8.7207 8.8057 8.8057 14.0416 14.0416 16.0792 16.0792 21.0162 21.0162 k = 0.4821 0.2784 0.1968 ( 1062 PWs) bands (ev): -5.6833 -5.6833 2.3255 2.3350 2.6422 2.6422 3.3316 3.3316 4.0666 4.0666 4.3659 4.3848 4.9807 4.9807 8.6997 8.7123 8.8006 8.8006 14.0628 14.0628 16.0622 16.0622 21.0129 21.0129 k = 0.4911 0.2835 0.2005 ( 1062 PWs) bands (ev): -5.6819 -5.6819 2.3282 2.3329 2.6428 2.6428 3.3490 3.3490 4.0637 4.0637 4.3723 4.3818 4.9604 4.9604 8.6997 8.7059 8.7975 8.7975 14.0756 14.0756 16.0519 16.0519 21.0110 21.0110 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -5.6814 -5.6814 2.3308 2.3308 2.6431 2.6431 3.3550 3.3550 4.0627 4.0627 4.3777 4.3777 4.9536 4.9536 8.7018 8.7018 8.7965 8.7965 14.0799 14.0799 16.0485 16.0485 21.0103 21.0103 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -5.6814 -5.6814 2.3308 2.3308 2.6431 2.6431 3.3550 3.3550 4.0627 4.0627 4.3777 4.3777 4.9536 4.9536 8.7018 8.7018 8.7965 8.7965 14.0799 14.0799 16.0485 16.0485 21.0103 21.0103 k = 0.5031 0.2797 0.2092 ( 1060 PWs) bands (ev): -5.6817 -5.6807 2.3310 2.3310 2.6430 2.6437 3.3494 3.3603 4.0580 4.0685 4.3781 4.3781 4.9517 4.9551 8.6995 8.6997 8.7929 8.7962 14.0818 14.0853 16.0483 16.0490 21.0019 21.0093 k = 0.5062 0.2706 0.2143 ( 1062 PWs) bands (ev): -5.6816 -5.6796 2.3319 2.3319 2.6435 2.6449 3.3436 3.3652 4.0544 4.0753 4.3795 4.3795 4.9495 4.9564 8.6926 8.6934 8.7861 8.7921 14.0908 14.0977 16.0486 16.0500 20.9825 20.9978 k = 0.5094 0.2616 0.2194 ( 1062 PWs) bands (ev): -5.6810 -5.6780 2.3333 2.3335 2.6446 2.6467 3.3375 3.3698 4.0520 4.0831 4.3817 4.3818 4.9471 4.9575 8.6803 8.6831 8.7769 8.7843 14.1068 14.1171 16.0492 16.0514 20.9490 20.9722 k = 0.5125 0.2526 0.2245 ( 1062 PWs) bands (ev): -5.6800 -5.6761 2.3352 2.3357 2.6462 2.6491 3.3313 3.3742 4.0507 4.0915 4.3850 4.3850 4.9443 4.9585 8.6619 8.6684 8.7659 8.7730 14.1298 14.1434 16.0503 16.0532 20.8985 20.9283 k = 0.5156 0.2436 0.2296 ( 1062 PWs) bands (ev): -5.6785 -5.6737 2.3375 2.3385 2.6484 2.6523 3.3251 3.3784 4.0505 4.1005 4.3893 4.3894 4.9412 4.9594 8.6372 8.6490 8.7538 8.7588 14.1595 14.1762 16.0518 16.0553 20.8311 20.8652 k = 0.5188 0.2345 0.2347 ( 1062 PWs) bands (ev): -5.6767 -5.6709 2.3400 2.3418 2.6511 2.6561 3.3191 3.3825 4.0511 4.1098 4.3946 4.3948 4.9377 4.9602 8.6061 8.6245 8.7408 8.7423 14.1958 14.2155 16.0536 16.0578 20.7494 20.7857 k = 0.5219 0.2255 0.2398 ( 1064 PWs) bands (ev): -5.6744 -5.6677 2.3428 2.3457 2.6544 2.6608 3.3132 3.3867 4.0524 4.1192 4.4011 4.4014 4.9339 4.9611 8.5689 8.5947 8.7241 8.7268 14.2383 14.2608 16.0559 16.0607 20.6565 20.6935 k = 0.5250 0.2165 0.2449 ( 1060 PWs) bands (ev): -5.6718 -5.6642 2.3457 2.3500 2.6583 2.6663 3.3077 3.3911 4.0543 4.1285 4.4088 4.4093 4.9299 4.9622 8.5263 8.5595 8.7045 8.7118 14.2868 14.3118 16.0585 16.0639 20.5556 20.5922 k = 0.5281 0.2075 0.2501 ( 1062 PWs) bands (ev): -5.6688 -5.6602 2.3486 2.3546 2.6628 2.6727 3.3027 3.3958 4.0566 4.1375 4.4175 4.4184 4.9255 4.9635 8.4784 8.5191 8.6836 8.6955 14.3408 14.3682 16.0615 16.0675 20.4489 20.4844 k = 0.5312 0.1985 0.2552 ( 1060 PWs) bands (ev): -5.6654 -5.6560 2.3513 2.3596 2.6679 2.6801 3.2983 3.4011 4.0590 4.1460 4.4274 4.4290 4.9209 4.9652 8.4260 8.4737 8.6616 8.6779 14.4000 14.4296 16.0649 16.0714 20.3384 20.3722 k = 0.5344 0.1894 0.2603 ( 1062 PWs) bands (ev): -5.6617 -5.6514 2.3536 2.3647 2.6737 2.6886 3.2946 3.4070 4.0613 4.1539 4.4382 4.4407 4.9161 4.9675 8.3693 8.4238 8.6384 8.6588 14.4640 14.4955 16.0687 16.0756 20.2256 20.2573 k = 0.5375 0.1804 0.2654 ( 1064 PWs) bands (ev): -5.6577 -5.6465 2.3556 2.3698 2.6803 2.6982 3.2918 3.4138 4.0634 4.1612 4.4497 4.4538 4.9113 4.9704 8.3090 8.3698 8.6140 8.6383 14.5323 14.5654 16.0729 16.0801 20.1118 20.1409 k = 0.5406 0.1714 0.2705 ( 1064 PWs) bands (ev): -5.6533 -5.6414 2.3571 2.3749 2.6877 2.7090 3.2900 3.4216 4.0653 4.1678 4.4619 4.4680 4.9065 4.9743 8.2453 8.3121 8.5884 8.6163 14.6045 14.6389 16.0776 16.0850 19.9978 20.0241 k = 0.5437 0.1624 0.2756 ( 1070 PWs) bands (ev): -5.6487 -5.6360 2.3578 2.3796 2.6957 2.7209 3.2892 3.4305 4.0667 4.1739 4.4743 4.4832 4.9019 4.9791 8.1785 8.2511 8.5614 8.5928 14.6801 14.7155 16.0828 16.0903 19.8845 19.9078 k = 0.5469 0.1534 0.2807 ( 1068 PWs) bands (ev): -5.6438 -5.6303 2.3579 2.3841 2.7048 2.7342 3.2895 3.4408 4.0677 4.1794 4.4867 4.4991 4.8977 4.9853 8.1093 8.1873 8.5333 8.5680 14.7585 14.7945 16.0888 16.0962 19.7726 19.7926 k = 0.5500 0.1443 0.2858 ( 1065 PWs) bands (ev): -5.6387 -5.6245 2.3572 2.3882 2.7149 2.7488 3.2910 3.4524 4.0682 4.1845 4.4988 4.5155 4.8941 4.9930 8.0378 8.1211 8.5039 8.5417 14.8391 14.8753 16.0957 16.1027 19.6626 19.6791 k = 0.5531 0.1353 0.2909 ( 1067 PWs) bands (ev): -5.6334 -5.6184 2.3557 2.3915 2.7258 2.7646 3.2937 3.4654 4.0683 4.1892 4.5101 4.5317 4.8914 5.0023 7.9645 8.0527 8.4734 8.5141 14.9213 14.9572 16.1038 16.1101 19.5550 19.5679 k = 0.5563 0.1263 0.2960 ( 1067 PWs) bands (ev): -5.6279 -5.6123 2.3533 2.3942 2.7379 2.7817 3.2976 3.4799 4.0679 4.1938 4.5206 4.5476 4.8901 5.0133 7.8896 7.9826 8.4417 8.4852 15.0043 15.0394 16.1134 16.1186 19.4502 19.4593 k = 0.5594 0.1173 0.3011 ( 1069 PWs) bands (ev): -5.6223 -5.6060 2.3501 2.3961 2.7509 2.7999 3.3027 3.4959 4.0672 4.1983 4.5299 4.5624 4.8904 5.0262 7.8136 7.9112 8.4089 8.4551 15.0871 15.1208 16.1251 16.1288 19.3486 19.3539 k = 0.5625 0.1083 0.3062 ( 1069 PWs) bands (ev): -5.6165 -5.5996 2.3461 2.3972 2.7650 2.8194 3.3089 3.5134 4.0661 4.2029 4.5380 4.5757 4.8928 5.0408 7.7367 7.8389 8.3752 8.4240 15.1688 15.2003 16.1396 16.1411 19.2504 19.2518 k = 0.5656 0.0992 0.3113 ( 1071 PWs) bands (ev): -5.6106 -5.5932 2.3413 2.3974 2.7801 2.8398 3.3161 3.5323 4.0647 4.2077 4.5448 4.5868 4.8977 5.0570 7.6595 7.7659 8.3405 8.3917 15.2482 15.2765 16.1563 16.1577 19.1535 19.1561 k = 0.5687 0.0902 0.3164 ( 1071 PWs) bands (ev): -5.6047 -5.5867 2.3358 2.3967 2.7962 2.8613 3.3242 3.5525 4.0632 4.2128 4.5503 4.5956 4.9054 5.0748 7.5821 7.6927 8.3051 8.3585 15.3236 15.3479 16.1754 16.1806 19.0592 19.0658 k = 0.5719 0.0812 0.3215 ( 1071 PWs) bands (ev): -5.5987 -5.5802 2.3296 2.3951 2.8132 2.8836 3.3331 3.5740 4.0617 4.2184 4.5547 4.6018 4.9158 5.0938 7.5051 7.6198 8.2688 8.3245 15.3935 15.4128 16.1995 16.2094 18.9692 18.9799 k = 0.5750 0.0722 0.3266 ( 1073 PWs) bands (ev): -5.5927 -5.5738 2.3229 2.3927 2.8311 2.9067 3.3425 3.5964 4.0602 4.2246 4.5583 4.6055 4.9288 5.1137 7.4288 7.5474 8.2320 8.2897 15.4561 15.4695 16.2300 16.2452 18.8837 18.8985 k = 0.5781 0.0631 0.3317 ( 1069 PWs) bands (ev): -5.5868 -5.5674 2.3157 2.3895 2.8497 2.9304 3.3523 3.6197 4.0589 4.2315 4.5613 4.6072 4.9440 5.1342 7.3536 7.4761 8.1946 8.2542 15.5097 15.5169 16.2679 16.2888 18.8031 18.8219 k = 0.5813 0.0541 0.3368 ( 1065 PWs) bands (ev): -5.5809 -5.5612 2.3081 2.3856 2.8690 2.9546 3.3623 3.6434 4.0580 4.2391 4.5640 4.6073 4.9606 5.1547 7.2800 7.4063 8.1568 8.2182 15.5532 15.5542 16.3139 16.3404 18.7275 18.7503 k = 0.5844 0.0451 0.3419 ( 1065 PWs) bands (ev): -5.5751 -5.5550 2.3000 2.3811 2.8887 2.9791 3.3721 3.6672 4.0575 4.2475 4.5668 4.6064 4.9781 5.1747 7.2084 7.3384 8.1187 8.1818 15.5813 15.5860 16.3679 16.3993 18.6573 18.6841 k = 0.5875 0.0361 0.3470 ( 1065 PWs) bands (ev): -5.5694 -5.5491 2.2917 2.3760 2.9088 3.0038 3.3815 3.6906 4.0575 4.2566 4.5702 4.6053 4.9957 5.1936 7.1394 7.2732 8.0805 8.1450 15.5990 15.6085 16.4291 16.4645 18.5926 18.6233 k = 0.5906 0.0271 0.3521 ( 1060 PWs) bands (ev): -5.5639 -5.5433 2.2832 2.3704 2.9291 3.0284 3.3903 3.7133 4.0583 4.2665 4.5748 4.6048 5.0128 5.2111 7.0735 7.2110 8.0421 8.1080 15.6081 15.6213 16.4961 16.5344 18.5337 18.5682 k = 0.5938 0.0180 0.3572 ( 1062 PWs) bands (ev): -5.5586 -5.5378 2.2745 2.3643 2.9494 3.0530 3.3981 3.7343 4.0599 4.2768 4.5811 4.6056 5.0287 5.2264 7.0113 7.1525 8.0039 8.0710 15.6097 15.6256 16.5672 16.6072 18.4809 18.5191 k = 0.5969 0.0090 0.3623 ( 1060 PWs) bands (ev): -5.5534 -5.5325 2.2657 2.3578 2.9697 3.0772 3.4048 3.7533 4.0623 4.2874 4.5897 4.6085 5.0426 5.2389 6.9533 7.0983 7.9659 8.0340 15.6047 15.6225 16.6407 16.6815 18.4344 18.4762 k = 0.6000-0.0000 0.3674 ( 1060 PWs) bands (ev): -5.5486 -5.5275 2.2567 2.3510 2.9898 3.1009 3.4101 3.7697 4.0655 4.2979 4.6012 4.6144 5.0541 5.2481 6.9002 7.0491 7.9282 7.9973 15.5941 15.6129 16.7151 16.7558 18.3945 18.4398 k = 0.6031-0.0090 0.3725 ( 1058 PWs) bands (ev): -5.5440 -5.5228 2.2479 2.3440 3.0094 3.1239 3.4138 3.7830 4.0693 4.3081 4.6163 4.6240 5.0626 5.2534 6.8526 7.0054 7.8911 7.9609 15.5785 15.5976 16.7888 16.8287 18.3615 18.4100 k = 0.6062-0.0180 0.3776 ( 1060 PWs) bands (ev): -5.5397 -5.5185 2.2389 2.3367 3.0285 3.1459 3.4158 3.7928 4.0733 4.3176 4.6355 4.6380 5.0676 5.2542 6.8110 6.9678 7.8547 7.9250 15.5584 15.5773 16.8606 16.8992 18.3354 18.3871 k = 0.6094-0.0271 0.3827 ( 1060 PWs) bands (ev): -5.5357 -5.5146 2.2301 2.3293 3.0468 3.1668 3.4161 3.7991 4.0773 4.3263 4.6568 4.6591 5.0689 5.2503 6.7759 6.9369 7.8191 7.8898 15.5342 15.5524 16.9296 16.9663 18.3166 18.3712 k = 0.6125-0.0361 0.3878 ( 1060 PWs) bands (ev): -5.5321 -5.5110 2.2213 2.3216 3.0643 3.1865 3.4145 3.8018 4.0811 4.3340 4.6805 4.6871 5.0666 5.2413 6.7477 6.9128 7.7846 7.8554 15.5063 15.5234 16.9948 17.0293 18.3050 18.3622 k = 0.6156-0.0451 0.3929 ( 1060 PWs) bands (ev): -5.5289 -5.5079 2.2127 2.3139 3.0808 3.2047 3.4111 3.8009 4.0844 4.3407 4.7087 4.7196 5.0609 5.2274 6.7266 6.8959 7.7512 7.8220 15.4749 15.4905 17.0556 17.0877 18.3007 18.3602 k = 0.6188-0.0541 0.3980 ( 1064 PWs) bands (ev): -5.5260 -5.5052 2.2041 2.3059 3.0961 3.2213 3.4059 3.7965 4.0873 4.3466 4.7402 4.7559 5.0530 5.2089 6.7127 6.8861 7.7192 7.7897 15.4402 15.4540 17.1116 17.1412 18.3034 18.3648 k = 0.6219-0.0631 0.4031 ( 1063 PWs) bands (ev): -5.5237 -5.5030 2.1956 2.2980 3.1101 3.2360 3.3990 3.7889 4.0900 4.3518 4.7730 4.7954 5.0450 5.1866 6.7059 6.8833 7.6887 7.7588 15.4023 15.4142 17.1628 17.1897 18.3127 18.3757 k = 0.6250-0.0722 0.4082 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.6250-0.0722 0.4082 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.6196-0.0690 0.4171 ( 1063 PWs) bands (ev): -5.5217 -5.5012 2.1877 2.2907 3.1215 3.2476 3.3926 3.7778 4.0908 4.3546 4.8059 4.8383 5.0425 5.1626 6.7035 6.8848 7.6576 7.7304 15.3637 15.3735 17.2107 17.2350 18.3282 18.3923 k = 0.6141-0.0659 0.4260 ( 1063 PWs) bands (ev): -5.5215 -5.5010 2.1890 2.2934 3.1183 3.2440 3.3983 3.7774 4.0856 4.3490 4.8154 4.8437 5.0463 5.1640 6.6960 6.8778 7.6510 7.7330 15.3703 15.3807 17.2152 17.2394 18.3285 18.3930 k = 0.6087-0.0628 0.4349 ( 1061 PWs) bands (ev): -5.5213 -5.5007 2.1910 2.2977 3.1131 3.2389 3.4067 3.7765 4.0775 4.3405 4.8302 4.8527 5.0527 5.1664 6.6836 6.8660 7.6414 7.7361 15.3814 15.3924 17.2227 17.2467 18.3292 18.3942 k = 0.6033-0.0596 0.4437 ( 1061 PWs) bands (ev): -5.5209 -5.5003 2.1938 2.3038 3.1061 3.2330 3.4170 3.7749 4.0669 4.3299 4.8482 4.8660 5.0620 5.1698 6.6664 6.8494 7.6297 7.7390 15.3967 15.4085 17.2331 17.2570 18.3302 18.3959 k = 0.5978-0.0565 0.4526 ( 1059 PWs) bands (ev): -5.5205 -5.4997 2.1974 2.3114 3.0976 3.2271 3.4283 3.7723 4.0543 4.3182 4.8655 4.8860 5.0743 5.1741 6.6446 6.8279 7.6169 7.7411 15.4159 15.4286 17.2465 17.2701 18.3316 18.3984 k = 0.5924-0.0533 0.4615 ( 1059 PWs) bands (ev): -5.5200 -5.4990 2.2016 2.3204 3.0879 3.2216 3.4397 3.7685 4.0404 4.3061 4.8804 4.9127 5.0897 5.1796 6.6182 6.8015 7.6035 7.7422 15.4388 15.4523 17.2627 17.2859 18.3336 18.4016 k = 0.5870-0.0502 0.4704 ( 1063 PWs) bands (ev): -5.5194 -5.4982 2.2064 2.3309 3.0774 3.2168 3.4508 3.7631 4.0256 4.2944 4.8943 4.9437 5.1083 5.1862 6.5876 6.7702 7.5900 7.7421 15.4648 15.4791 17.2818 17.3044 18.3362 18.4057 k = 0.5815-0.0471 0.4792 ( 1063 PWs) bands (ev): -5.5187 -5.4974 2.2117 2.3425 3.0665 3.2129 3.4611 3.7559 4.0109 4.2837 4.9076 4.9775 5.1299 5.1943 6.5529 6.7342 7.5768 7.7410 15.4937 15.5086 17.3036 17.3253 18.3397 18.4110 k = 0.5761-0.0439 0.4881 ( 1062 PWs) bands (ev): -5.5180 -5.4964 2.2174 2.3551 3.0558 3.2100 3.4701 3.7467 3.9965 4.2744 4.9205 5.0134 5.1537 5.2042 6.5145 6.6936 7.5640 7.7390 15.5248 15.5403 17.3279 17.3486 18.3443 18.4177 k = 0.5707-0.0408 0.4970 ( 1062 PWs) bands (ev): -5.5172 -5.4954 2.2234 2.3685 3.0454 3.2081 3.4777 3.7354 3.9830 4.2668 4.9329 5.0508 5.1781 5.2173 6.4727 6.6488 7.5518 7.7361 15.5574 15.5736 17.3544 17.3739 18.3503 18.4261 k = 0.5652-0.0377 0.5059 ( 1064 PWs) bands (ev): -5.5164 -5.4944 2.2296 2.3825 3.0359 3.2073 3.4833 3.7223 3.9706 4.2609 4.9449 5.0894 5.2002 5.2361 6.4277 6.6000 7.5404 7.7324 15.5911 15.6081 17.3829 17.4007 18.3580 18.4364 k = 0.5598-0.0345 0.5147 ( 1065 PWs) bands (ev): -5.5155 -5.4933 2.2358 2.3967 3.0274 3.2077 3.4871 3.7074 3.9596 4.2567 4.9568 5.1287 5.2180 5.2621 6.3801 6.5477 7.5298 7.7282 15.6251 15.6430 17.4129 17.4286 18.3680 18.4490 k = 0.5543-0.0314 0.5236 ( 1065 PWs) bands (ev): -5.5147 -5.4922 2.2420 2.4110 3.0203 3.2091 3.4889 3.6912 3.9500 4.2541 4.9685 5.1682 5.2334 5.2930 6.3303 6.4925 7.5201 7.7237 15.6589 15.6779 17.4437 17.4571 18.3805 18.4644 k = 0.5489-0.0282 0.5325 ( 1061 PWs) bands (ev): -5.5138 -5.4911 2.2479 2.4249 3.0148 3.2116 3.4888 3.6741 3.9421 4.2528 4.9803 5.2074 5.2487 5.3265 6.2789 6.4351 7.5112 7.7189 15.6919 15.7122 17.4747 17.4854 18.3962 18.4829 k = 0.5435-0.0251 0.5414 ( 1063 PWs) bands (ev): -5.5129 -5.4900 2.2535 2.4381 3.0110 3.2150 3.4870 3.6565 3.9356 4.2525 4.9921 5.2442 5.2664 5.3609 6.2267 6.3761 7.5032 7.7140 15.7234 15.7453 17.5051 17.5127 18.4156 18.5046 k = 0.5380-0.0220 0.5502 ( 1065 PWs) bands (ev): -5.5121 -5.4890 2.2587 2.4504 3.0090 3.2190 3.4838 3.6388 3.9304 4.2529 5.0039 5.2708 5.2937 5.3954 6.1743 6.3165 7.4960 7.7092 15.7529 15.7767 17.5339 17.5385 18.4391 18.5297 k = 0.5326-0.0188 0.5591 ( 1065 PWs) bands (ev): -5.5113 -5.4881 2.2633 2.4614 3.0088 3.2236 3.4797 3.6217 3.9265 4.2538 5.0157 5.2890 5.3284 5.4292 6.1230 6.2574 7.4897 7.7047 15.7800 15.8056 17.5601 17.5619 18.4670 18.5580 k = 0.5272-0.0157 0.5680 ( 1058 PWs) bands (ev): -5.5106 -5.4872 2.2674 2.4710 3.0102 3.2284 3.4752 3.6057 3.9238 4.2550 5.0273 5.3056 5.3626 5.4613 6.0740 6.2004 7.4844 7.7006 15.8042 15.8317 17.5817 17.5836 18.4990 18.5887 k = 0.5217-0.0126 0.5769 ( 1058 PWs) bands (ev): -5.5100 -5.4864 2.2707 2.4788 3.0127 3.2330 3.4706 3.5914 3.9217 4.2561 5.0384 5.3216 5.3935 5.4903 6.0289 6.1475 7.4798 7.6969 15.8249 15.8542 17.5984 17.6026 18.5344 18.6202 k = 0.5163-0.0094 0.5857 ( 1056 PWs) bands (ev): -5.5094 -5.4858 2.2734 2.4849 3.0159 3.2372 3.4663 3.5795 3.9204 4.2571 5.0486 5.3369 5.4193 5.5148 5.9897 6.1014 7.4762 7.6939 15.8419 15.8727 17.6111 17.6172 18.5711 18.6501 k = 0.5109-0.0063 0.5946 ( 1048 PWs) bands (ev): -5.5090 -5.4853 2.2754 2.4892 3.0191 3.2407 3.4627 3.5708 3.9196 4.2579 5.0573 5.3504 5.4383 5.5330 5.9587 6.0656 7.4736 7.6916 15.8545 15.8866 17.6200 17.6274 18.6055 18.6751 k = 0.5054-0.0031 0.6035 ( 1048 PWs) bands (ev): -5.5088 -5.4850 2.2765 2.4917 3.0215 3.2430 3.4600 3.5655 3.9191 4.2584 5.0634 5.3605 5.4495 5.5432 5.9385 6.0431 7.4720 7.6901 15.8624 15.8953 17.6250 17.6331 18.6314 18.6912 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -5.5087 -5.4849 2.2769 2.4925 3.0224 3.2439 3.4589 3.5638 3.9190 4.2585 5.0658 5.3645 5.4530 5.5458 5.9314 6.0357 7.4715 7.6896 15.8651 15.8983 17.6265 17.6349 18.6414 18.6966 k = 0.5000-0.0000 0.6124 ( 1048 PWs) bands (ev): -5.5087 -5.4849 2.2769 2.4925 3.0224 3.2439 3.4589 3.5638 3.9190 4.2585 5.0658 5.3645 5.4530 5.5458 5.9314 6.0357 7.4715 7.6896 15.8651 15.8983 17.6265 17.6349 18.6414 18.6966 k = 0.5000 0.0063 0.6035 ( 1048 PWs) bands (ev): -5.5089 -5.4851 2.2771 2.4927 3.0198 3.2418 3.4603 3.5673 3.9184 4.2573 5.0630 5.3604 5.4450 5.5436 5.9405 6.0450 7.4734 7.6915 15.8652 15.8984 17.6232 17.6312 18.6218 18.6853 k = 0.5000 0.0126 0.5946 ( 1050 PWs) bands (ev): -5.5095 -5.4857 2.2778 2.4931 3.0121 3.2353 3.4651 3.5769 3.9166 4.2534 5.0550 5.3475 5.4240 5.5368 5.9660 6.0718 7.4791 7.6971 15.8654 15.8987 17.6132 17.6200 18.5741 18.6527 k = 0.5000 0.0188 0.5857 ( 1058 PWs) bands (ev): -5.5106 -5.4868 2.2788 2.4938 3.0002 3.2246 3.4740 3.5909 3.9139 4.2471 5.0420 5.3249 5.3963 5.5260 6.0047 6.1131 7.4885 7.7064 15.8658 15.8990 17.5956 17.6002 18.5155 18.6058 k = 0.5000 0.0251 0.5769 ( 1060 PWs) bands (ev): -5.5120 -5.4883 2.2804 2.4947 2.9849 3.2100 3.4873 3.6074 3.9104 4.2383 5.0249 5.2922 5.3679 5.5124 6.0530 6.1654 7.5017 7.7192 15.8662 15.8994 17.5693 17.5707 18.4573 18.5539 k = 0.5000 0.0314 0.5680 ( 1060 PWs) bands (ev): -5.5139 -5.4903 2.2824 2.4959 2.9674 3.1922 3.5048 3.6247 3.9064 4.2271 5.0045 5.2516 5.3410 5.4965 6.1084 6.2259 7.5184 7.7355 15.8666 15.8999 17.5294 17.5339 18.4062 18.5042 k = 0.5000 0.0377 0.5591 ( 1058 PWs) bands (ev): -5.5161 -5.4926 2.2849 2.4973 2.9483 3.1720 3.5256 3.6413 3.9023 4.2137 4.9819 5.2065 5.3148 5.4790 6.1693 6.2922 7.5385 7.7549 15.8670 15.9003 17.4765 17.4876 18.3659 18.4615 k = 0.5000 0.0439 0.5502 ( 1058 PWs) bands (ev): -5.5188 -5.4953 2.2877 2.4987 2.9284 3.1502 3.5488 3.6557 3.8986 4.1983 4.9577 5.1600 5.2884 5.4599 6.2343 6.3627 7.5618 7.7774 15.8671 15.9004 17.4117 17.4303 18.3382 18.4285 k = 0.5000 0.0502 0.5414 ( 1058 PWs) bands (ev): -5.5218 -5.4984 2.2909 2.5002 2.9083 3.1275 3.5734 3.6669 3.8959 4.1813 4.9328 5.1141 5.2616 5.4395 6.3026 6.4362 7.5881 7.8026 15.8670 15.9002 17.3363 17.3626 18.3232 18.4066 k = 0.5000 0.0565 0.5325 ( 1064 PWs) bands (ev): -5.5251 -5.5019 2.2943 2.5015 2.8883 3.1043 3.5982 3.6742 3.8942 4.1634 4.9075 5.0699 5.2340 5.4177 6.3737 6.5120 7.6173 7.8303 15.8663 15.8993 17.2520 17.2857 18.3200 18.3957 k = 0.5000 0.0628 0.5236 ( 1066 PWs) bands (ev): -5.5288 -5.5058 2.2981 2.5026 2.8688 3.0810 3.6211 3.6787 3.8934 4.1456 4.8824 5.0286 5.2058 5.3949 6.4469 6.5894 7.6490 7.8602 15.8650 15.8977 17.1611 17.2012 18.3271 18.3954 k = 0.5000 0.0690 0.5147 ( 1072 PWs) bands (ev): -5.5329 -5.5100 2.3020 2.5033 2.8502 3.0578 3.6366 3.6854 3.8922 4.1293 4.8573 4.9907 5.1769 5.3710 6.5219 6.6681 7.6830 7.8920 15.8626 15.8949 17.0656 17.1109 18.3435 18.4045 k = 0.5000 0.0753 0.5059 ( 1072 PWs) bands (ev): -5.5372 -5.5145 2.3063 2.5036 2.8327 3.0351 3.6372 3.7019 3.8886 4.1162 4.8321 4.9571 5.1475 5.3463 6.5984 6.7476 7.7192 7.9256 15.8589 15.8906 16.9674 17.0167 18.3677 18.4222 k = 0.5000 0.0816 0.4970 ( 1068 PWs) bands (ev): -5.5418 -5.5193 2.3107 2.5033 2.8165 3.0129 3.6265 3.7253 3.8808 4.1080 4.8068 4.9279 5.1177 5.3210 6.6762 6.8278 7.7572 7.9606 15.8535 15.8842 16.8682 16.9203 18.3991 18.4475 k = 0.5000 0.0879 0.4881 ( 1068 PWs) bands (ev): -5.5466 -5.5244 2.3152 2.5023 2.8018 2.9913 3.6097 3.7507 3.8673 4.1053 4.7813 4.9031 5.0876 5.2952 6.7550 6.9083 7.7968 7.9967 15.8456 15.8749 16.7697 16.8233 18.4367 18.4797 k = 0.5000 0.0941 0.4792 ( 1066 PWs) bands (ev): -5.5517 -5.5298 2.3198 2.5005 2.7887 2.9705 3.5893 3.7761 3.8485 4.1079 4.7560 4.8823 5.0575 5.2693 6.8346 6.9891 7.8377 8.0337 15.8346 15.8619 16.6735 16.7273 18.4803 18.5183 k = 0.5000 0.1004 0.4704 ( 1066 PWs) bands (ev): -5.5571 -5.5354 2.3244 2.4977 2.7771 2.9503 3.5665 3.7984 3.8280 4.1144 4.7312 4.8647 5.0278 5.2433 6.9149 7.0699 7.8796 8.0714 15.8194 15.8437 16.5815 16.6341 18.5292 18.5628 k = 0.5000 0.1067 0.4615 ( 1068 PWs) bands (ev): -5.5626 -5.5412 2.3289 2.4940 2.7671 2.9310 3.5421 3.7914 3.8327 4.1235 4.7072 4.8494 4.9987 5.2175 6.9957 7.1507 7.9224 8.1096 15.7986 15.8190 16.4957 16.5454 18.5832 18.6129 k = 0.5000 0.1130 0.4526 ( 1066 PWs) bands (ev): -5.5682 -5.5472 2.3334 2.4894 2.7587 2.9124 3.5169 3.7638 3.8551 4.1339 4.6843 4.8354 4.9711 5.1923 7.0769 7.2313 7.9657 8.1479 15.7707 15.7860 16.4182 16.4632 18.6420 18.6685 k = 0.5000 0.1192 0.4437 ( 1066 PWs) bands (ev): -5.5740 -5.5534 2.3377 2.4839 2.7515 2.8946 3.4915 3.7336 3.8779 4.1447 4.6625 4.8214 4.9458 5.1677 7.1584 7.3116 8.0094 8.1862 15.7336 15.7436 16.3509 16.3895 18.7054 18.7294 k = 0.5000 0.1255 0.4349 ( 1066 PWs) bands (ev): -5.5799 -5.5597 2.3418 2.4777 2.7455 2.8775 3.4663 3.7029 3.8999 4.1551 4.6419 4.8062 4.9238 5.1440 7.2399 7.3915 8.0533 8.2243 15.6843 15.6926 16.2949 16.3258 18.7731 18.7956 k = 0.5000 0.1318 0.4260 ( 1064 PWs) bands (ev): -5.5859 -5.5662 2.3456 2.4708 2.7404 2.8612 3.4418 3.6723 3.9209 4.1648 4.6224 4.7885 4.9062 5.1214 7.3214 7.4708 8.0970 8.2620 15.6215 15.6344 16.2500 16.2730 18.8449 18.8669 k = 0.5000 0.1381 0.4171 ( 1064 PWs) bands (ev): -5.5919 -5.5727 2.3491 2.4634 2.7358 2.8455 3.4184 3.6424 3.9405 4.1732 4.6039 4.7678 4.8936 5.1002 7.4028 7.5496 8.1404 8.2992 15.5485 15.5679 16.2150 16.2305 18.9208 18.9432 k = 0.5000 0.1443 0.4082 ( 1058 PWs) bands (ev): -5.5980 -5.5792 2.3524 2.4558 2.7317 2.8304 3.3965 3.6137 3.9588 4.1803 4.5863 4.7443 4.8854 5.0805 7.4839 7.6276 8.1833 8.3356 15.4683 15.4935 16.1880 16.1972 19.0006 19.0244 k = 0.5000 0.1506 0.3994 ( 1058 PWs) bands (ev): -5.6040 -5.5858 2.3552 2.4478 2.7277 2.8159 3.3763 3.5864 3.9755 4.1858 4.5695 4.7187 4.8808 5.0623 7.5644 7.7047 8.2256 8.3711 15.3832 15.4131 16.1670 16.1712 19.0843 19.1101 k = 0.5000 0.1569 0.3905 ( 1064 PWs) bands (ev): -5.6100 -5.5924 2.3575 2.4397 2.7237 2.8018 3.3581 3.5607 3.9907 4.1897 4.5533 4.6921 4.8789 5.0458 7.6444 7.7807 8.2670 8.4055 15.2951 15.3284 16.1504 16.1511 19.1718 19.2002 k = 0.5000 0.1632 0.3816 ( 1064 PWs) bands (ev): -5.6159 -5.5989 2.3594 2.4316 2.7194 2.7882 3.3420 3.5369 4.0044 4.1921 4.5378 4.6650 4.8790 5.0311 7.7235 7.8555 8.3074 8.4389 15.2056 15.2412 16.1349 16.1374 19.2632 19.2944 k = 0.5000 0.1694 0.3727 ( 1064 PWs) bands (ev): -5.6218 -5.6053 2.3609 2.4236 2.7149 2.7750 3.3283 3.5150 4.0165 4.1929 4.5227 4.6380 4.8807 5.0182 7.8016 7.9289 8.3467 8.4710 15.1158 15.1529 16.1220 16.1265 19.3582 19.3924 k = 0.5000 0.1757 0.3639 ( 1060 PWs) bands (ev): -5.6275 -5.6117 2.3619 2.4158 2.7101 2.7622 3.3170 3.4951 4.0270 4.1923 4.5083 4.6114 4.8835 5.0071 7.8786 8.0008 8.3847 8.5017 15.0265 15.0644 16.1115 16.1173 19.4567 19.4940 k = 0.5000 0.1820 0.3550 ( 1064 PWs) bands (ev): -5.6330 -5.6179 2.3622 2.4080 2.7050 2.7498 3.3079 3.4773 4.0358 4.1902 4.4944 4.5854 4.8871 4.9975 7.9541 8.0708 8.4214 8.5310 14.9385 14.9767 16.1026 16.1094 19.5586 19.5988 k = 0.5000 0.1883 0.3461 ( 1060 PWs) bands (ev): -5.6384 -5.6240 2.3621 2.4005 2.6996 2.7380 3.3012 3.4615 4.0431 4.1870 4.4811 4.5605 4.8914 4.9895 8.0279 8.1388 8.4568 8.5588 14.8524 14.8904 16.0951 16.1024 19.6634 19.7065 k = 0.5000 0.1945 0.3372 ( 1064 PWs) bands (ev): -5.6435 -5.6299 2.3614 2.3931 2.6940 2.7266 3.2965 3.4476 4.0487 4.1826 4.4686 4.5366 4.8959 4.9829 8.0996 8.2043 8.4906 8.5850 14.7688 14.8062 16.0885 16.0962 19.7708 19.8167 k = 0.5000 0.2008 0.3284 ( 1068 PWs) bands (ev): -5.6484 -5.6356 2.3602 2.3860 2.6883 2.7157 3.2938 3.4355 4.0528 4.1771 4.4568 4.5142 4.9008 4.9774 8.1692 8.2672 8.5229 8.6096 14.6881 14.7245 16.0827 16.0904 19.8805 19.9289 k = 0.5000 0.2071 0.3195 ( 1064 PWs) bands (ev): -5.6531 -5.6411 2.3586 2.3793 2.6827 2.7056 3.2929 3.4251 4.0554 4.1708 4.4458 4.4932 4.9058 4.9731 8.2362 8.3271 8.5538 8.6326 14.6107 14.6459 16.0776 16.0851 19.9920 20.0424 k = 0.5000 0.2134 0.3106 ( 1064 PWs) bands (ev): -5.6575 -5.6463 2.3566 2.3728 2.6772 2.6962 3.2936 3.4162 4.0567 4.1636 4.4356 4.4740 4.9109 4.9697 8.3003 8.3836 8.5831 8.6539 14.5372 14.5709 16.0729 16.0803 20.1045 20.1568 k = 0.5000 0.2196 0.3017 ( 1066 PWs) bands (ev): -5.6615 -5.6512 2.3542 2.3666 2.6718 2.6875 3.2956 3.4086 4.0569 4.1558 4.4263 4.4565 4.9158 4.9670 8.3612 8.4363 8.6111 8.6736 14.4678 14.4997 16.0688 16.0757 20.2173 20.2709 k = 0.5000 0.2259 0.2929 ( 1066 PWs) bands (ev): -5.6653 -5.6558 2.3516 2.3608 2.6668 2.6796 3.2987 3.4021 4.0562 4.1474 4.4178 4.4409 4.9207 4.9650 8.4184 8.4847 8.6376 8.6918 14.4030 14.4329 16.0650 16.0715 20.3296 20.3838 k = 0.5000 0.2322 0.2840 ( 1064 PWs) bands (ev): -5.6687 -5.6601 2.3487 2.3554 2.6622 2.6725 3.3028 3.3964 4.0550 4.1385 4.4103 4.4273 4.9253 4.9634 8.4716 8.5285 8.6629 8.7083 14.3431 14.3708 16.0616 16.0676 20.4400 20.4942 k = 0.5000 0.2385 0.2751 ( 1064 PWs) bands (ev): -5.6717 -5.6640 2.3458 2.3505 2.6580 2.6663 3.3077 3.3915 4.0535 4.1292 4.4035 4.4155 4.9297 4.9621 8.5203 8.5672 8.6869 8.7235 14.2886 14.3138 16.0586 16.0641 20.5471 20.6004 k = 0.5000 0.2447 0.2662 ( 1062 PWs) bands (ev): -5.6744 -5.6676 2.3429 2.3460 2.6543 2.6609 3.3131 3.3869 4.0521 4.1197 4.3975 4.4056 4.9338 4.9611 8.5641 8.6006 8.7095 8.7374 14.2397 14.2623 16.0560 16.0608 20.6490 20.7002 k = 0.5000 0.2510 0.2574 ( 1062 PWs) bands (ev): -5.6766 -5.6708 2.3401 2.3420 2.6511 2.6562 3.3189 3.3827 4.0509 4.1102 4.3924 4.3974 4.9376 4.9602 8.6023 8.6286 8.7303 8.7503 14.1968 14.2166 16.0537 16.0579 20.7432 20.7908 k = 0.5000 0.2573 0.2485 ( 1062 PWs) bands (ev): -5.6785 -5.6736 2.3375 2.3386 2.6484 2.6523 3.3250 3.3785 4.0504 4.1008 4.3880 4.3909 4.9411 4.9594 8.6345 8.6515 8.7486 8.7625 14.1602 14.1770 16.0518 16.0554 20.8266 20.8686 k = 0.5000 0.2636 0.2396 ( 1062 PWs) bands (ev): -5.6799 -5.6760 2.3352 2.3358 2.6462 2.6492 3.3312 3.3743 4.0507 4.0917 4.3843 4.3858 4.9443 4.9585 8.6603 8.6697 8.7640 8.7742 14.1302 14.1438 16.0503 16.0532 20.8959 20.9299 k = 0.5000 0.2698 0.2307 ( 1062 PWs) bands (ev): -5.6810 -5.6780 2.3333 2.3335 2.6446 2.6467 3.3374 3.3699 4.0520 4.0832 4.3815 4.3821 4.9471 4.9575 8.6794 8.6837 8.7764 8.7845 14.1071 14.1174 16.0492 16.0514 20.9478 20.9726 k = 0.5000 0.2761 0.2219 ( 1062 PWs) bands (ev): -5.6816 -5.6796 2.3319 2.3320 2.6435 2.6449 3.3435 3.3652 4.0544 4.0754 4.3794 4.3796 4.9495 4.9564 8.6923 8.6936 8.7860 8.7921 14.0909 14.0978 16.0486 16.0500 20.9822 20.9978 k = 0.5000 0.2824 0.2130 ( 1062 PWs) bands (ev): -5.6817 -5.6807 2.3310 2.3310 2.6430 2.6437 3.3494 3.3603 4.0579 4.0685 4.3781 4.3781 4.9517 4.9551 8.6995 8.6996 8.7929 8.7962 14.0818 14.0853 16.0483 16.0490 21.0019 21.0093 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -5.6814 -5.6814 2.3308 2.3308 2.6431 2.6431 3.3550 3.3550 4.0627 4.0627 4.3777 4.3777 4.9536 4.9536 8.7018 8.7018 8.7965 8.7965 14.0799 14.0799 16.0485 16.0485 21.0103 21.0103 k = 0.5000 0.2887 0.2041 ( 1056 PWs) bands (ev): -5.6814 -5.6814 2.3308 2.3308 2.6431 2.6431 3.3550 3.3550 4.0627 4.0627 4.3777 4.3777 4.9536 4.9536 8.7018 8.7018 8.7965 8.7965 14.0799 14.0799 16.0485 16.0485 21.0103 21.0103 k = 0.4969 0.2869 0.2143 ( 1060 PWs) bands (ev): -5.6817 -5.6807 2.3310 2.3310 2.6430 2.6437 3.3494 3.3603 4.0580 4.0685 4.3781 4.3781 4.9517 4.9551 8.6995 8.6997 8.7929 8.7962 14.0818 14.0853 16.0483 16.0490 21.0019 21.0093 k = 0.4938 0.2851 0.2245 ( 1062 PWs) bands (ev): -5.6816 -5.6796 2.3319 2.3319 2.6435 2.6449 3.3436 3.3652 4.0544 4.0753 4.3795 4.3795 4.9495 4.9564 8.6926 8.6934 8.7861 8.7921 14.0908 14.0977 16.0486 16.0500 20.9825 20.9978 k = 0.4906 0.2833 0.2347 ( 1062 PWs) bands (ev): -5.6810 -5.6780 2.3333 2.3335 2.6446 2.6467 3.3375 3.3698 4.0520 4.0831 4.3817 4.3818 4.9471 4.9575 8.6802 8.6831 8.7769 8.7843 14.1068 14.1171 16.0492 16.0514 20.9490 20.9722 k = 0.4875 0.2815 0.2449 ( 1062 PWs) bands (ev): -5.6800 -5.6761 2.3352 2.3357 2.6462 2.6491 3.3313 3.3742 4.0507 4.0915 4.3850 4.3850 4.9443 4.9585 8.6619 8.6684 8.7659 8.7730 14.1298 14.1434 16.0503 16.0532 20.8985 20.9283 k = 0.4844 0.2797 0.2552 ( 1062 PWs) bands (ev): -5.6785 -5.6737 2.3375 2.3385 2.6484 2.6523 3.3251 3.3784 4.0505 4.1005 4.3893 4.3894 4.9412 4.9594 8.6372 8.6490 8.7538 8.7588 14.1595 14.1762 16.0518 16.0553 20.8311 20.8652 k = 0.4813 0.2778 0.2654 ( 1062 PWs) bands (ev): -5.6767 -5.6709 2.3400 2.3418 2.6511 2.6561 3.3191 3.3825 4.0511 4.1098 4.3946 4.3948 4.9377 4.9602 8.6061 8.6245 8.7408 8.7423 14.1958 14.2155 16.0536 16.0578 20.7494 20.7857 k = 0.4781 0.2760 0.2756 ( 1064 PWs) bands (ev): -5.6744 -5.6677 2.3428 2.3457 2.6544 2.6608 3.3132 3.3867 4.0524 4.1192 4.4011 4.4014 4.9339 4.9611 8.5689 8.5947 8.7241 8.7268 14.2383 14.2608 16.0559 16.0607 20.6565 20.6935 k = 0.4750 0.2742 0.2858 ( 1060 PWs) bands (ev): -5.6718 -5.6642 2.3457 2.3500 2.6583 2.6663 3.3077 3.3911 4.0543 4.1285 4.4088 4.4093 4.9299 4.9622 8.5263 8.5595 8.7045 8.7118 14.2868 14.3118 16.0585 16.0639 20.5556 20.5922 k = 0.4719 0.2724 0.2960 ( 1062 PWs) bands (ev): -5.6688 -5.6602 2.3486 2.3546 2.6628 2.6727 3.3027 3.3958 4.0566 4.1375 4.4175 4.4184 4.9255 4.9635 8.4784 8.5191 8.6836 8.6955 14.3408 14.3682 16.0615 16.0675 20.4489 20.4844 k = 0.4688 0.2706 0.3062 ( 1060 PWs) bands (ev): -5.6654 -5.6560 2.3513 2.3596 2.6679 2.6801 3.2983 3.4011 4.0590 4.1460 4.4274 4.4290 4.9209 4.9652 8.4260 8.4737 8.6616 8.6779 14.4000 14.4296 16.0649 16.0714 20.3384 20.3722 k = 0.4656 0.2688 0.3164 ( 1062 PWs) bands (ev): -5.6617 -5.6514 2.3536 2.3647 2.6737 2.6886 3.2946 3.4070 4.0613 4.1539 4.4382 4.4407 4.9161 4.9675 8.3693 8.4238 8.6384 8.6588 14.4640 14.4955 16.0687 16.0756 20.2256 20.2573 k = 0.4625 0.2670 0.3266 ( 1064 PWs) bands (ev): -5.6577 -5.6465 2.3556 2.3698 2.6803 2.6982 3.2918 3.4138 4.0634 4.1612 4.4497 4.4538 4.9113 4.9704 8.3090 8.3698 8.6140 8.6383 14.5323 14.5654 16.0729 16.0801 20.1118 20.1409 k = 0.4594 0.2652 0.3368 ( 1064 PWs) bands (ev): -5.6533 -5.6414 2.3571 2.3749 2.6877 2.7090 3.2900 3.4216 4.0653 4.1678 4.4619 4.4680 4.9065 4.9743 8.2453 8.3121 8.5884 8.6163 14.6045 14.6389 16.0776 16.0850 19.9978 20.0242 k = 0.4562 0.2634 0.3470 ( 1070 PWs) bands (ev): -5.6487 -5.6360 2.3578 2.3796 2.6957 2.7209 3.2892 3.4305 4.0667 4.1739 4.4743 4.4832 4.9019 4.9791 8.1785 8.2511 8.5614 8.5928 14.6801 14.7155 16.0828 16.0903 19.8845 19.9078 k = 0.4531 0.2616 0.3572 ( 1068 PWs) bands (ev): -5.6438 -5.6303 2.3579 2.3841 2.7048 2.7342 3.2895 3.4408 4.0677 4.1794 4.4867 4.4991 4.8977 4.9853 8.1093 8.1873 8.5333 8.5680 14.7585 14.7945 16.0888 16.0962 19.7726 19.7926 k = 0.4500 0.2598 0.3674 ( 1065 PWs) bands (ev): -5.6387 -5.6245 2.3572 2.3882 2.7149 2.7488 3.2910 3.4524 4.0682 4.1845 4.4988 4.5155 4.8941 4.9930 8.0378 8.1211 8.5039 8.5417 14.8391 14.8753 16.0957 16.1027 19.6626 19.6791 k = 0.4469 0.2580 0.3776 ( 1067 PWs) bands (ev): -5.6334 -5.6184 2.3557 2.3915 2.7258 2.7646 3.2937 3.4654 4.0683 4.1892 4.5101 4.5317 4.8914 5.0023 7.9645 8.0527 8.4734 8.5141 14.9213 14.9572 16.1038 16.1101 19.5550 19.5679 k = 0.4437 0.2562 0.3878 ( 1067 PWs) bands (ev): -5.6279 -5.6123 2.3533 2.3942 2.7379 2.7817 3.2976 3.4799 4.0679 4.1938 4.5206 4.5476 4.8901 5.0133 7.8896 7.9826 8.4417 8.4852 15.0043 15.0394 16.1134 16.1186 19.4502 19.4593 k = 0.4406 0.2544 0.3980 ( 1069 PWs) bands (ev): -5.6223 -5.6060 2.3501 2.3961 2.7509 2.7999 3.3027 3.4959 4.0672 4.1983 4.5299 4.5624 4.8904 5.0262 7.8136 7.9112 8.4089 8.4551 15.0871 15.1208 16.1251 16.1288 19.3486 19.3539 k = 0.4375 0.2526 0.4082 ( 1069 PWs) bands (ev): -5.6165 -5.5996 2.3461 2.3972 2.7650 2.8194 3.3089 3.5134 4.0661 4.2029 4.5380 4.5757 4.8928 5.0408 7.7367 7.8389 8.3752 8.4240 15.1688 15.2003 16.1396 16.1411 19.2504 19.2518 k = 0.4344 0.2508 0.4185 ( 1071 PWs) bands (ev): -5.6106 -5.5932 2.3413 2.3974 2.7801 2.8398 3.3161 3.5323 4.0647 4.2077 4.5448 4.5868 4.8977 5.0570 7.6595 7.7659 8.3405 8.3917 15.2482 15.2765 16.1563 16.1577 19.1535 19.1561 k = 0.4313 0.2490 0.4287 ( 1071 PWs) bands (ev): -5.6047 -5.5867 2.3358 2.3967 2.7962 2.8613 3.3242 3.5525 4.0632 4.2128 4.5503 4.5956 4.9054 5.0748 7.5821 7.6927 8.3051 8.3585 15.3236 15.3479 16.1754 16.1806 19.0592 19.0658 k = 0.4281 0.2472 0.4389 ( 1071 PWs) bands (ev): -5.5987 -5.5802 2.3296 2.3951 2.8132 2.8836 3.3331 3.5740 4.0617 4.2184 4.5547 4.6018 4.9158 5.0938 7.5051 7.6198 8.2688 8.3245 15.3935 15.4128 16.1995 16.2094 18.9692 18.9799 k = 0.4250 0.2454 0.4491 ( 1073 PWs) bands (ev): -5.5927 -5.5738 2.3229 2.3927 2.8311 2.9067 3.3425 3.5964 4.0602 4.2246 4.5583 4.6055 4.9288 5.1137 7.4288 7.5474 8.2320 8.2897 15.4561 15.4695 16.2300 16.2452 18.8837 18.8985 k = 0.4219 0.2436 0.4593 ( 1069 PWs) bands (ev): -5.5868 -5.5674 2.3157 2.3895 2.8497 2.9304 3.3523 3.6197 4.0589 4.2315 4.5613 4.6072 4.9440 5.1342 7.3536 7.4761 8.1946 8.2542 15.5097 15.5169 16.2679 16.2888 18.8031 18.8219 k = 0.4188 0.2418 0.4695 ( 1065 PWs) bands (ev): -5.5809 -5.5612 2.3081 2.3856 2.8690 2.9546 3.3623 3.6434 4.0580 4.2391 4.5640 4.6073 4.9606 5.1547 7.2800 7.4063 8.1568 8.2182 15.5532 15.5542 16.3139 16.3404 18.7275 18.7503 k = 0.4156 0.2400 0.4797 ( 1065 PWs) bands (ev): -5.5751 -5.5550 2.3000 2.3811 2.8887 2.9791 3.3721 3.6672 4.0575 4.2475 4.5668 4.6064 4.9781 5.1747 7.2084 7.3384 8.1187 8.1818 15.5813 15.5860 16.3679 16.3993 18.6573 18.6841 k = 0.4125 0.2382 0.4899 ( 1065 PWs) bands (ev): -5.5694 -5.5491 2.2917 2.3760 2.9088 3.0038 3.3815 3.6906 4.0575 4.2566 4.5702 4.6053 4.9957 5.1936 7.1394 7.2732 8.0805 8.1450 15.5990 15.6085 16.4291 16.4645 18.5926 18.6233 k = 0.4094 0.2364 0.5001 ( 1060 PWs) bands (ev): -5.5639 -5.5433 2.2832 2.3704 2.9291 3.0284 3.3903 3.7133 4.0583 4.2665 4.5748 4.6048 5.0128 5.2111 7.0735 7.2110 8.0421 8.1080 15.6081 15.6213 16.4961 16.5344 18.5337 18.5682 k = 0.4062 0.2345 0.5103 ( 1062 PWs) bands (ev): -5.5586 -5.5378 2.2745 2.3643 2.9494 3.0530 3.3981 3.7343 4.0599 4.2768 4.5811 4.6056 5.0287 5.2264 7.0113 7.1525 8.0039 8.0710 15.6097 15.6256 16.5672 16.6072 18.4809 18.5191 k = 0.4031 0.2327 0.5205 ( 1060 PWs) bands (ev): -5.5534 -5.5325 2.2657 2.3578 2.9697 3.0772 3.4048 3.7533 4.0623 4.2874 4.5897 4.6085 5.0426 5.2389 6.9533 7.0983 7.9659 8.0340 15.6047 15.6225 16.6407 16.6815 18.4344 18.4762 k = 0.4000 0.2309 0.5307 ( 1060 PWs) bands (ev): -5.5486 -5.5275 2.2567 2.3510 2.9898 3.1009 3.4101 3.7697 4.0655 4.2979 4.6012 4.6144 5.0541 5.2481 6.9002 7.0491 7.9282 7.9973 15.5941 15.6129 16.7151 16.7558 18.3945 18.4398 k = 0.3969 0.2291 0.5409 ( 1058 PWs) bands (ev): -5.5440 -5.5228 2.2479 2.3440 3.0094 3.1239 3.4138 3.7830 4.0693 4.3081 4.6163 4.6240 5.0626 5.2534 6.8526 7.0054 7.8911 7.9609 15.5785 15.5976 16.7888 16.8287 18.3615 18.4100 k = 0.3937 0.2273 0.5511 ( 1060 PWs) bands (ev): -5.5397 -5.5185 2.2389 2.3367 3.0285 3.1459 3.4158 3.7928 4.0733 4.3176 4.6355 4.6380 5.0676 5.2542 6.8110 6.9678 7.8547 7.9250 15.5584 15.5773 16.8606 16.8992 18.3354 18.3871 k = 0.3906 0.2255 0.5613 ( 1060 PWs) bands (ev): -5.5357 -5.5146 2.2301 2.3293 3.0468 3.1668 3.4161 3.7991 4.0773 4.3263 4.6568 4.6591 5.0689 5.2503 6.7759 6.9369 7.8191 7.8898 15.5342 15.5524 16.9296 16.9663 18.3166 18.3712 k = 0.3875 0.2237 0.5715 ( 1060 PWs) bands (ev): -5.5321 -5.5110 2.2213 2.3216 3.0643 3.1865 3.4145 3.8018 4.0811 4.3340 4.6805 4.6871 5.0666 5.2413 6.7477 6.9128 7.7846 7.8554 15.5063 15.5234 16.9948 17.0293 18.3050 18.3622 k = 0.3844 0.2219 0.5818 ( 1060 PWs) bands (ev): -5.5289 -5.5079 2.2127 2.3139 3.0808 3.2047 3.4111 3.8009 4.0844 4.3407 4.7087 4.7196 5.0609 5.2274 6.7266 6.8959 7.7512 7.8220 15.4749 15.4905 17.0556 17.0877 18.3007 18.3602 k = 0.3812 0.2201 0.5920 ( 1064 PWs) bands (ev): -5.5260 -5.5052 2.2041 2.3059 3.0961 3.2213 3.4059 3.7965 4.0873 4.3466 4.7402 4.7559 5.0530 5.2089 6.7127 6.8861 7.7192 7.7897 15.4402 15.4540 17.1116 17.1412 18.3034 18.3648 k = 0.3781 0.2183 0.6022 ( 1063 PWs) bands (ev): -5.5237 -5.5030 2.1956 2.2980 3.1101 3.2360 3.3990 3.7889 4.0900 4.3518 4.7730 4.7954 5.0450 5.1866 6.7059 6.8833 7.6887 7.7588 15.4023 15.4142 17.1628 17.1897 18.3127 18.3757 k = 0.3750 0.2165 0.6124 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.6250-0.0722 0.4082 ( 1063 PWs) bands (ev): -5.5217 -5.5013 2.1873 2.2898 3.1226 3.2489 3.3906 3.7780 4.0925 4.3565 4.8026 4.8365 5.0412 5.1621 6.7060 6.8872 7.6600 7.7294 15.3614 15.3711 17.2092 17.2335 18.3281 18.3920 k = 0.6196-0.0816 0.4082 ( 1063 PWs) bands (ev): -5.5189 -5.4989 2.1728 2.2751 3.1429 3.2692 3.3754 3.7568 4.0966 4.3642 4.8294 4.9029 5.0614 5.1249 6.7125 6.8998 7.6121 7.6800 15.2877 15.2936 17.2831 17.3030 18.3608 18.4260 k = 0.6141-0.0910 0.4082 ( 1063 PWs) bands (ev): -5.5164 -5.4969 2.1582 2.2595 3.1630 3.2887 3.3617 3.7368 4.1000 4.3719 4.8228 4.9456 5.1125 5.1166 6.7201 6.9130 7.5651 7.6315 15.2143 15.2165 17.3509 17.3668 18.3959 18.4619 k = 0.6087-0.1004 0.4082 ( 1059 PWs) bands (ev): -5.5141 -5.4951 2.1435 2.2432 3.1827 3.3073 3.3499 3.7183 4.1029 4.3794 4.7994 4.9429 5.1463 5.1902 6.7287 6.9267 7.5193 7.5839 15.1401 15.1413 17.4125 17.4247 18.4331 18.4995 k = 0.6033-0.1098 0.4082 ( 1059 PWs) bands (ev): -5.5120 -5.4936 2.1288 2.2262 3.2018 3.3249 3.3401 3.7015 4.1049 4.3865 4.7700 4.9114 5.2094 5.2708 6.7380 6.9404 7.4747 7.5374 15.0647 15.0691 17.4677 17.4766 18.4719 18.5381 k = 0.5978-0.1192 0.4082 ( 1059 PWs) bands (ev): -5.5100 -5.4923 2.1141 2.2087 3.2203 3.3328 3.3412 3.6868 4.1060 4.3930 4.7393 4.8710 5.2815 5.3536 6.7480 6.9541 7.4315 7.4921 14.9906 14.9978 17.5167 17.5227 18.5119 18.5773 k = 0.5924-0.1286 0.4082 ( 1057 PWs) bands (ev): -5.5083 -5.4913 2.0996 2.1907 3.2380 3.3282 3.3562 3.6742 4.1061 4.3989 4.7093 4.8285 5.3560 5.4365 6.7586 6.9676 7.3899 7.4481 14.9181 14.9278 17.5597 17.5634 18.5523 18.6163 k = 0.5870-0.1381 0.4082 ( 1049 PWs) bands (ev): -5.5067 -5.4904 2.0854 2.1726 3.2547 3.3265 3.3697 3.6638 4.1051 4.4038 4.6810 4.7862 5.4304 5.5182 6.7697 6.9805 7.3499 7.4055 14.8473 14.8593 17.5971 17.5989 18.5926 18.6547 k = 0.5815-0.1475 0.4082 ( 1057 PWs) bands (ev): -5.5053 -5.4898 2.0714 2.1543 3.2698 3.3277 3.3817 3.6551 4.1028 4.4072 4.6550 4.7450 5.5036 5.5978 6.7812 6.9927 7.3118 7.3644 14.7787 14.7926 17.6294 17.6298 18.6319 18.6916 k = 0.5761-0.1569 0.4082 ( 1059 PWs) bands (ev): -5.5040 -5.4893 2.0579 2.1361 3.2833 3.3322 3.3921 3.6483 4.0995 4.4089 4.6316 4.7059 5.5749 5.6746 6.7932 7.0039 7.2757 7.3250 14.7124 14.7279 17.6564 17.6571 18.6698 18.7266 k = 0.5707-0.1663 0.4082 ( 1059 PWs) bands (ev): -5.5028 -5.4890 2.0450 2.1181 3.2952 3.3399 3.4011 3.6430 4.0953 4.4080 4.6112 4.6699 5.6439 5.7481 6.8057 7.0140 7.2418 7.2874 14.6488 14.6655 17.6793 17.6808 18.7057 18.7592 k = 0.5652-0.1757 0.4082 ( 1063 PWs) bands (ev): -5.5017 -5.4888 2.0327 2.1006 3.3061 3.3499 3.4087 3.6386 4.0904 4.4038 4.5937 4.6377 5.7101 5.8175 6.8187 7.0227 7.2104 7.2517 14.5883 14.6058 17.6989 17.7008 18.7390 18.7890 k = 0.5598-0.1851 0.4082 ( 1063 PWs) bands (ev): -5.5008 -5.4888 2.0212 2.0837 3.3167 3.3613 3.4150 3.6347 4.0854 4.3955 4.5792 4.6105 5.7731 5.8824 6.8323 7.0296 7.1817 7.2181 14.5311 14.5491 17.7155 17.7178 18.7696 18.8159 k = 0.5543-0.1945 0.4082 ( 1063 PWs) bands (ev): -5.4998 -5.4889 2.0105 2.0675 3.3277 3.3734 3.4203 3.6307 4.0807 4.3823 4.5675 4.5890 5.8327 5.9421 6.8466 7.0344 7.1561 7.1867 14.4776 14.4956 17.7296 17.7320 18.7973 18.8396 k = 0.5489-0.2040 0.4082 ( 1063 PWs) bands (ev): -5.4990 -5.4890 2.0008 2.0522 3.3394 3.3855 3.4247 3.6259 4.0769 4.3644 4.5583 4.5730 5.8886 5.9961 6.8617 7.0368 7.1338 7.1575 14.4282 14.4458 17.7414 17.7438 18.8219 18.8602 k = 0.5435-0.2134 0.4082 ( 1064 PWs) bands (ev): -5.4982 -5.4892 1.9921 2.0378 3.3519 3.3975 3.4282 3.6199 4.0745 4.3424 4.5514 4.5620 5.9404 6.0440 6.8776 7.0363 7.1152 7.1307 14.3830 14.3999 17.7512 17.7535 18.8436 18.8777 k = 0.5380-0.2228 0.4082 ( 1064 PWs) bands (ev): -5.4974 -5.4896 1.9846 2.0245 3.3648 3.4093 3.4311 3.6122 4.0742 4.3178 4.5464 4.5548 5.9879 6.0853 6.8942 7.0329 7.1003 7.1063 14.3426 14.3582 17.7594 17.7615 18.8624 18.8923 k = 0.5326-0.2322 0.4082 ( 1052 PWs) bands (ev): -5.4967 -5.4899 1.9784 2.0126 3.3780 3.4215 3.4334 3.6028 4.0764 4.2917 4.5430 4.5502 6.0310 6.1200 6.9116 7.0273 7.0847 7.0884 14.3070 14.3212 17.7661 17.7680 18.8785 18.9041 k = 0.5272-0.2416 0.4082 ( 1052 PWs) bands (ev): -5.4960 -5.4903 1.9733 2.0019 3.3906 3.4339 3.4349 3.5914 4.0812 4.2651 4.5409 4.5471 6.0694 6.1476 6.9295 7.0208 7.0655 7.0782 14.2767 14.2891 17.7715 17.7731 18.8920 18.9134 k = 0.5217-0.2510 0.4082 ( 1050 PWs) bands (ev): -5.4953 -5.4908 1.9697 1.9924 3.4021 3.4358 3.4473 3.5781 4.0889 4.2389 4.5398 4.5451 6.1029 6.1682 6.9477 7.0146 7.0491 7.0684 14.2519 14.2621 17.7757 17.7770 18.9031 18.9202 k = 0.5163-0.2604 0.4082 ( 1050 PWs) bands (ev): -5.4947 -5.4913 1.9674 1.9844 3.4118 3.4358 3.4620 3.5632 4.0994 4.2136 4.5394 4.5436 6.1312 6.1819 6.9658 7.0099 7.0356 7.0579 14.2327 14.2406 17.7788 17.7799 18.9120 18.9249 k = 0.5109-0.2698 0.4082 ( 1046 PWs) bands (ev): -5.4941 -5.4918 1.9666 1.9780 3.4196 3.4349 3.4781 3.5471 4.1126 4.1895 4.5395 4.5425 6.1543 6.1889 6.9834 7.0071 7.0250 7.0464 14.2192 14.2246 17.7811 17.7818 18.9189 18.9275 k = 0.5054-0.2793 0.4082 ( 1038 PWs) bands (ev): -5.4935 -5.4923 1.9672 1.9729 3.4257 3.4331 3.4951 3.5302 4.1285 4.1672 4.5401 4.5416 6.1718 6.1894 6.9992 7.0065 7.0182 7.0337 14.2117 14.2144 17.7826 17.7829 18.9239 18.9282 k = 0.5000-0.2887 0.4082 ( 1034 PWs) bands (ev): -5.4929 -5.4929 1.9693 1.9693 3.4301 3.4301 3.5127 3.5127 4.1469 4.1469 4.5408 4.5408 6.1836 6.1836 7.0070 7.0070 7.0211 7.0211 14.2101 14.2101 17.7831 17.7831 18.9269 18.9269 Writing output data file AgN.save init_run : 3.59s CPU 13.50s WALL ( 1 calls) electrons : 119.26s CPU 123.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.23s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 119.24s CPU 122.87s WALL ( 1 calls) v_of_rho : 0.14s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.13s CPU 0.47s WALL ( 1 calls) newd : 0.30s CPU 0.38s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 425 calls) cegterg : 86.86s CPU 87.93s WALL ( 502 calls) Called by sum_band: Called by *egterg: h_psi : 42.66s CPU 46.29s WALL ( 8385 calls) s_psi : 2.12s CPU 3.03s WALL ( 8385 calls) g_psi : 0.03s CPU 0.08s WALL ( 7458 calls) cdiaghg : 31.94s CPU 30.70s WALL ( 7883 calls) cegterg:over : 7.24s CPU 5.88s WALL ( 7458 calls) cegterg:upda : 0.13s CPU 0.74s WALL ( 7458 calls) cegterg:last : 0.14s CPU 0.52s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 36.42s CPU 40.33s WALL ( 8385 calls) h_psi:vnl : 6.21s CPU 5.88s WALL ( 8385 calls) add_vuspsi : 0.76s CPU 1.95s WALL ( 8385 calls) General routines calbec : 5.43s CPU 3.86s WALL ( 8385 calls) fft : 0.27s CPU 1.11s WALL ( 19 calls) ffts : 0.00s CPU 0.10s WALL ( 4 calls) fftw : 34.80s CPU 38.49s WALL ( 461444 calls) interpolate : 0.01s CPU 0.12s WALL ( 4 calls) davcio : 0.02s CPU 1.02s WALL ( 850 calls) Parallel routines fft_scatter : 23.47s CPU 26.89s WALL ( 461467 calls) PWSCF : 2m27.83s CPU 3m36.20s WALL This run was terminated on: 12:58:25 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=