Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:12: 8 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: ./CdTe.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 16 5 2590 291 48 Max 70 17 6 2593 307 51 Sum 3283 769 241 124389 14331 2397 bravais-lattice index = 14 lattice parameter (alat) = 8.6321 a.u. unit-cell volume = 454.8143 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.632098 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 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= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 0.0000000 0.0816327), wk = 0.0030488 k( 10) = ( 0.0918367 0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 0.0000000 0.1938776), wk = 0.0030488 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 -0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 0.0000000 0.3061225), wk = 0.0030488 k( 32) = ( 0.3163265 0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336539), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163462 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163462), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441861 0.2441861), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 124389 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 14331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 26) NL pseudopotentials 0.04 Mb ( 43, 68) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2591) G-vector shells 0.01 Mb ( 669) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 86, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./CdTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.6 secs Computing kpt #: 2 total cpu time spent up to now is 42.1 secs Computing kpt #: 3 total cpu time spent up to now is 42.5 secs Computing kpt #: 4 total cpu time spent up to now is 42.9 secs Computing kpt #: 5 total cpu time spent up to now is 43.3 secs Computing kpt #: 6 total cpu time spent up to now is 43.6 secs Computing kpt #: 7 total cpu time spent up to now is 44.0 secs Computing kpt #: 8 total cpu time spent up to now is 44.4 secs Computing kpt #: 9 total cpu time spent up to now is 44.7 secs Computing kpt #: 10 total cpu time spent up to now is 45.1 secs Computing kpt #: 11 total cpu time spent up to now is 45.4 secs Computing kpt #: 12 total cpu time spent up to now is 45.8 secs Computing kpt #: 13 total cpu time spent up to now is 46.2 secs Computing kpt #: 14 total cpu time spent up to now is 46.5 secs Computing kpt #: 15 total cpu time spent up to now is 47.0 secs Computing kpt #: 16 total cpu time spent up to now is 47.6 secs Computing kpt #: 17 total cpu time spent up to now is 48.2 secs Computing kpt #: 18 total cpu time spent up to now is 48.8 secs Computing kpt #: 19 total cpu time spent up to now is 49.2 secs Computing kpt #: 20 total cpu time spent up to now is 49.8 secs Computing kpt #: 21 total cpu time spent up to now is 50.4 secs Computing kpt #: 22 total cpu time spent up to now is 50.9 secs Computing kpt #: 23 total cpu time spent up to now is 51.6 secs Computing kpt #: 24 total cpu time spent up to now is 52.2 secs Computing kpt #: 25 total cpu time spent up to now is 52.8 secs Computing kpt #: 26 total cpu time spent up to now is 53.5 secs Computing kpt #: 27 total cpu time spent up to now is 54.1 secs Computing kpt #: 28 total cpu time spent up to now is 54.6 secs Computing kpt #: 29 total cpu time spent up to now is 55.3 secs Computing kpt #: 30 total cpu time spent up to now is 56.1 secs Computing kpt #: 31 total cpu time spent up to now is 56.6 secs Computing kpt #: 32 total cpu time spent up to now is 57.3 secs Computing kpt #: 33 total cpu time spent up to now is 57.8 secs Computing kpt #: 34 total cpu time spent up to now is 58.5 secs Computing kpt #: 35 total cpu time spent up to now is 59.1 secs Computing kpt #: 36 total cpu time spent up to now is 60.4 secs Computing kpt #: 37 total cpu time spent up to now is 62.6 secs Computing kpt #: 38 total cpu time spent up to now is 65.3 secs Computing kpt #: 39 total cpu time spent up to now is 66.2 secs Computing kpt #: 40 total cpu time spent up to now is 67.1 secs Computing kpt #: 41 total cpu time spent up to now is 68.2 secs Computing kpt #: 42 total cpu time spent up to now is 69.1 secs Computing kpt #: 43 total cpu time spent up to now is 69.9 secs Computing kpt #: 44 total cpu time spent up to now is 70.5 secs Computing kpt #: 45 total cpu time spent up to now is 71.2 secs Computing kpt #: 46 total cpu time spent up to now is 72.2 secs Computing kpt #: 47 total cpu time spent up to now is 73.0 secs Computing kpt #: 48 total cpu time spent up to now is 74.0 secs Computing kpt #: 49 total cpu time spent up to now is 74.8 secs Computing kpt #: 50 total cpu time spent up to now is 75.5 secs Computing kpt #: 51 total cpu time spent up to now is 76.7 secs Computing kpt #: 52 total cpu time spent up to now is 77.5 secs Computing kpt #: 53 total cpu time spent up to now is 78.7 secs Computing kpt #: 54 total cpu time spent up to now is 79.9 secs Computing kpt #: 55 total cpu time spent up to now is 80.9 secs Computing kpt #: 56 total cpu time spent up to now is 81.7 secs Computing kpt #: 57 total cpu time spent up to now is 83.0 secs Computing kpt #: 58 total cpu time spent up to now is 84.6 secs Computing kpt #: 59 total cpu time spent up to now is 85.9 secs Computing kpt #: 60 total cpu time spent up to now is 86.6 secs Computing kpt #: 61 total cpu time spent up to now is 87.1 secs Computing kpt #: 62 total cpu time spent up to now is 87.7 secs Computing kpt #: 63 total cpu time spent up to now is 88.4 secs Computing kpt #: 64 total cpu time spent up to now is 88.9 secs Computing kpt #: 65 total cpu time spent up to now is 89.4 secs Computing kpt #: 66 total cpu time spent up to now is 89.9 secs Computing kpt #: 67 total cpu time spent up to now is 90.5 secs Computing kpt #: 68 total cpu time spent up to now is 91.0 secs Computing kpt #: 69 total cpu time spent up to now is 91.5 secs Computing kpt #: 70 total cpu time spent up to now is 92.0 secs Computing kpt #: 71 total cpu time spent up to now is 92.6 secs Computing kpt #: 72 total cpu time spent up to now is 93.1 secs Computing kpt #: 73 total cpu time spent up to now is 93.6 secs Computing kpt #: 74 total cpu time spent up to now is 94.2 secs Computing kpt #: 75 total cpu time spent up to now is 94.7 secs Computing kpt #: 76 total cpu time spent up to now is 95.4 secs Computing kpt #: 77 total cpu time spent up to now is 96.4 secs Computing kpt #: 78 total cpu time spent up to now is 96.9 secs Computing kpt #: 79 total cpu time spent up to now is 97.4 secs Computing kpt #: 80 total cpu time spent up to now is 97.8 secs Computing kpt #: 81 total cpu time spent up to now is 98.3 secs Computing kpt #: 82 total cpu time spent up to now is 98.7 secs Computing kpt #: 83 total cpu time spent up to now is 99.2 secs Computing kpt #: 84 total cpu time spent up to now is 99.6 secs Computing kpt #: 85 total cpu time spent up to now is 100.1 secs Computing kpt #: 86 total cpu time spent up to now is 100.7 secs Computing kpt #: 87 total cpu time spent up to now is 101.2 secs Computing kpt #: 88 total cpu time spent up to now is 101.8 secs Computing kpt 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spent up to now is 115.0 secs Computing kpt #: 105 total cpu time spent up to now is 115.5 secs Computing kpt #: 106 total cpu time spent up to now is 116.0 secs Computing kpt #: 107 total cpu time spent up to now is 116.5 secs Computing kpt #: 108 total cpu time spent up to now is 117.0 secs Computing kpt #: 109 total cpu time spent up to now is 117.4 secs Computing kpt #: 110 total cpu time spent up to now is 118.2 secs Computing kpt #: 111 total cpu time spent up to now is 119.0 secs Computing kpt #: 112 total cpu time spent up to now is 119.6 secs Computing kpt #: 113 total cpu time spent up to now is 120.3 secs Computing kpt #: 114 total cpu time spent up to now is 120.9 secs Computing kpt #: 115 total cpu time spent up to now is 121.6 secs Computing kpt #: 116 total cpu time spent up to now is 122.0 secs Computing kpt #: 117 total cpu time spent up to now is 122.4 secs Computing kpt #: 118 total cpu time spent up to now is 123.1 secs Computing kpt #: 119 total cpu time spent up to now is 123.5 secs Computing kpt #: 120 total cpu time spent up to now is 123.9 secs Computing kpt #: 121 total cpu time spent up to now is 124.4 secs Computing kpt #: 122 total cpu time spent up to now is 124.8 secs Computing kpt #: 123 total cpu time spent up to now is 125.7 secs Computing kpt #: 124 total cpu time spent up to now is 126.9 secs Computing kpt #: 125 total cpu time spent up to now is 128.2 secs Computing kpt #: 126 total cpu time spent up to now is 129.4 secs Computing kpt #: 127 total cpu time spent up to now is 130.8 secs Computing kpt #: 128 total cpu time spent up to now is 131.5 secs Computing kpt #: 129 total cpu time spent up to now is 132.0 secs Computing kpt #: 130 total cpu time spent up to now is 132.7 secs Computing kpt #: 131 total cpu time spent up to now is 133.1 secs Computing kpt #: 132 total cpu time spent up to now is 133.4 secs Computing kpt #: 133 total cpu time spent up to now is 134.1 secs Computing kpt #: 134 total cpu time spent up to now is 134.5 secs Computing kpt #: 135 total cpu time spent up to now is 134.8 secs Computing kpt #: 136 total cpu time spent up to now is 135.2 secs Computing kpt #: 137 total cpu time spent up to now is 136.2 secs Computing kpt #: 138 total cpu time spent up to now is 136.7 secs Computing kpt #: 139 total cpu time spent up to now is 137.2 secs Computing kpt #: 140 total cpu time spent up to now is 137.7 secs Computing kpt #: 141 total cpu time spent up to now is 138.6 secs Computing kpt #: 142 total cpu time spent up to now is 139.1 secs Computing kpt #: 143 total cpu time spent up to now is 139.8 secs Computing kpt #: 144 total cpu time spent up to now is 140.6 secs Computing kpt #: 145 total cpu time spent up to now is 141.4 secs Computing kpt #: 146 total cpu time spent up to now is 142.0 secs Computing kpt #: 147 total cpu time spent up to now is 142.6 secs Computing kpt #: 148 total cpu time spent up to now is 143.1 secs Computing kpt #: 149 total cpu time spent up to now is 144.2 secs Computing kpt #: 150 total cpu time spent up to now is 144.9 secs Computing kpt #: 151 total cpu time spent up to now is 145.3 secs Computing kpt #: 152 total cpu time spent up to now is 145.7 secs Computing kpt #: 153 total cpu time spent up to now is 146.0 secs Computing kpt #: 154 total cpu time spent up to now is 146.4 secs Computing kpt #: 155 total cpu time spent up to now is 146.7 secs Computing kpt #: 156 total cpu time spent up to now is 147.1 secs Computing kpt #: 157 total cpu time spent up to now is 147.4 secs Computing kpt #: 158 total cpu time spent up to now is 148.4 secs Computing kpt #: 159 total cpu time spent up to now is 149.9 secs Computing kpt #: 160 total cpu time spent up to now is 151.2 secs Computing kpt #: 161 total cpu time spent up to now is 152.1 secs Computing kpt #: 162 total cpu time spent up to now is 153.7 secs Computing kpt #: 163 total cpu time spent up to now is 154.1 secs Computing kpt #: 164 total cpu time spent up to now is 154.8 secs Computing kpt #: 165 total cpu time spent up to now is 155.4 secs Computing kpt #: 166 total cpu time spent up to now is 156.5 secs Computing kpt #: 167 total cpu time spent up to now is 157.1 secs Computing kpt #: 168 total cpu time spent up to now is 157.7 secs Computing kpt #: 169 total cpu time spent up to now is 158.2 secs Computing kpt #: 170 total cpu time spent up to now is 158.6 secs Computing kpt #: 171 total cpu time spent up to now is 159.0 secs Computing kpt #: 172 total cpu time spent up to now is 159.7 secs Computing kpt #: 173 total cpu time spent up to now is 160.4 secs Computing kpt #: 174 total cpu time spent up to now is 161.2 secs Computing kpt #: 175 total cpu time spent up to now is 161.9 secs Computing kpt #: 176 total cpu time spent up to now is 162.4 secs Computing kpt #: 177 total cpu time spent up to now is 163.2 secs Computing kpt #: 178 total cpu time spent up to now is 163.8 secs Computing kpt #: 179 total cpu time spent up to now is 164.4 secs Computing kpt #: 180 total cpu time spent up to now is 164.9 secs Computing kpt #: 181 total cpu time spent up to now is 165.3 secs Computing kpt #: 182 total cpu time spent up to now is 165.8 secs Computing kpt #: 183 total cpu time spent up to now is 166.2 secs Computing kpt #: 184 total cpu time spent up to now is 166.7 secs Computing kpt #: 185 total cpu time spent up to now is 167.1 secs Computing kpt #: 186 total cpu time spent up to now is 167.9 secs Computing kpt #: 187 total cpu time spent up to now is 169.1 secs Computing kpt #: 188 total cpu time spent up to now is 170.6 secs Computing kpt #: 189 total cpu time spent up to now is 172.0 secs Computing kpt #: 190 total cpu time spent up to now is 172.8 secs Computing kpt #: 191 total cpu time spent up to now is 173.3 secs Computing kpt #: 192 total cpu time spent up to now is 173.8 secs Computing kpt #: 193 total cpu time spent up to now is 174.5 secs Computing kpt #: 194 total cpu time spent up to now is 175.0 secs Computing kpt #: 195 total cpu 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up to now is 184.2 secs Computing kpt #: 211 total cpu time spent up to now is 185.1 secs Computing kpt #: 212 total cpu time spent up to now is 185.7 secs Computing kpt #: 213 total cpu time spent up to now is 186.4 secs Computing kpt #: 214 total cpu time spent up to now is 187.6 secs Computing kpt #: 215 total cpu time spent up to now is 188.6 secs Computing kpt #: 216 total cpu time spent up to now is 189.4 secs Computing kpt #: 217 total cpu time spent up to now is 189.9 secs Computing kpt #: 218 total cpu time spent up to now is 190.4 secs Computing kpt #: 219 total cpu time spent up to now is 190.9 secs Computing kpt #: 220 total cpu time spent up to now is 191.5 secs Computing kpt #: 221 total cpu time spent up to now is 193.3 secs Computing kpt #: 222 total cpu time spent up to now is 194.8 secs Computing kpt #: 223 total cpu time spent up to now is 196.3 secs Computing kpt #: 224 total cpu time spent up to now is 197.6 secs Computing kpt #: 225 total cpu time spent up to now is 198.2 secs Computing kpt #: 226 total cpu time spent up to now is 199.0 secs Computing kpt #: 227 total cpu time spent up to now is 200.0 secs Computing kpt #: 228 total cpu time spent up to now is 200.6 secs Computing kpt #: 229 total cpu time spent up to now is 201.9 secs Computing kpt #: 230 total cpu time spent up to now is 202.6 secs Computing kpt #: 231 total cpu time spent up to now is 203.6 secs Computing kpt #: 232 total cpu time spent up to now is 204.3 secs Computing kpt #: 233 total cpu time spent up to now is 205.2 secs Computing kpt #: 234 total cpu time spent up to now is 206.2 secs Computing kpt #: 235 total cpu time spent up to now is 206.7 secs Computing kpt #: 236 total cpu time spent up to now is 207.1 secs Computing kpt #: 237 total cpu time spent up to now is 207.6 secs Computing kpt #: 238 total cpu time spent up to now is 208.0 secs Computing kpt #: 239 total cpu time spent up to now is 208.5 secs Computing kpt #: 240 total cpu time spent up to now is 209.3 secs Computing kpt #: 241 total cpu time spent up to now is 210.1 secs Computing kpt #: 242 total cpu time spent up to now is 211.5 secs Computing kpt #: 243 total cpu time spent up to now is 212.1 secs Computing kpt #: 244 total cpu time spent up to now is 212.9 secs Computing kpt #: 245 total cpu time spent up to now is 213.6 secs Computing kpt #: 246 total cpu time spent up to now is 214.4 secs Computing kpt #: 247 total cpu time spent up to now is 216.0 secs Computing kpt #: 248 total cpu time spent up to now is 217.2 secs Computing kpt #: 249 total cpu time spent up to now is 218.3 secs Computing kpt #: 250 total cpu time spent up to now is 219.6 secs Computing kpt #: 251 total cpu time spent up to now is 220.8 secs Computing kpt #: 252 total cpu time spent up to now is 221.5 secs Computing kpt #: 253 total cpu time spent up to now is 222.2 secs Computing kpt #: 254 total cpu time spent up to now is 223.2 secs Computing kpt #: 255 total cpu time spent up to now is 223.9 secs Computing kpt #: 256 total cpu time spent up to now is 224.9 secs Computing kpt #: 257 total cpu time spent up to now is 225.5 secs Computing kpt #: 258 total cpu time spent up to now is 226.0 secs Computing kpt #: 259 total cpu time spent up to now is 226.5 secs Computing kpt #: 260 total cpu time spent up to now is 227.0 secs Computing kpt #: 261 total cpu time spent up to now is 227.5 secs Computing kpt #: 262 total cpu time spent up to now is 228.0 secs Computing kpt #: 263 total cpu time spent up to now is 228.8 secs Computing kpt #: 264 total cpu time spent up to now is 230.0 secs Computing kpt #: 265 total cpu time spent up to now is 230.7 secs Computing kpt #: 266 total cpu time spent up to now is 231.3 secs Computing kpt #: 267 total cpu time spent up to now is 232.3 secs Computing kpt #: 268 total cpu time spent up to now is 233.2 secs Computing kpt #: 269 total cpu time spent up to now is 234.2 secs Computing kpt #: 270 total cpu time spent up to now is 235.2 secs Computing kpt #: 271 total cpu time spent up to now is 236.2 secs Computing kpt #: 272 total cpu time spent up to now is 237.5 secs Computing kpt #: 273 total cpu time spent up to now is 239.2 secs Computing kpt #: 274 total cpu time spent up to now is 240.4 secs Computing kpt #: 275 total cpu time spent up to now is 241.6 secs Computing kpt #: 276 total cpu time spent up to now is 242.9 secs Computing kpt #: 277 total cpu time spent up to now is 243.5 secs Computing kpt #: 278 total cpu time spent up to now is 244.0 secs Computing kpt #: 279 total cpu time spent up to now is 244.5 secs Computing kpt #: 280 total cpu time spent up to now is 245.0 secs Computing kpt #: 281 total cpu time spent up to now is 245.4 secs Computing kpt #: 282 total cpu time spent up to now is 246.2 secs Computing kpt #: 283 total cpu time spent up to now is 246.9 secs Computing kpt #: 284 total cpu time spent up to now is 247.6 secs Computing kpt #: 285 total cpu time spent up to now is 248.3 secs Computing kpt #: 286 total cpu time spent up to now is 248.9 secs Computing kpt #: 287 total cpu time spent up to now is 250.0 secs Computing kpt #: 288 total cpu time spent up to now is 250.8 secs Computing kpt #: 289 total cpu time spent up to now is 251.9 secs Computing kpt #: 290 total cpu time spent up to now is 252.8 secs Computing kpt #: 291 total cpu time spent up to now is 253.4 secs Computing kpt #: 292 total cpu time spent up to now is 253.8 secs Computing kpt #: 293 total cpu time spent up to now is 254.3 secs Computing kpt #: 294 total cpu time spent up to now is 254.7 secs Computing kpt #: 295 total cpu time spent up to now is 255.2 secs Computing kpt #: 296 total cpu time spent up to now is 255.7 secs Computing kpt #: 297 total cpu time spent up to now is 256.2 secs Computing kpt #: 298 total cpu time spent up to now is 256.6 secs Computing kpt #: 299 total cpu time spent up to now is 257.1 secs Computing kpt #: 300 total cpu time spent up to now is 257.7 secs Computing kpt #: 301 total cpu time spent up to now is 258.2 secs Computing kpt #: 302 total cpu time spent up to now is 259.4 secs Computing kpt #: 303 total cpu time spent up to now is 261.0 secs Computing kpt #: 304 total cpu time spent up to now is 262.7 secs Computing kpt #: 305 total cpu time spent up to now is 263.7 secs Computing kpt #: 306 total cpu time spent up to now is 264.4 secs Computing kpt #: 307 total cpu time spent up to now is 264.9 secs Computing kpt #: 308 total cpu time spent up to now is 265.7 secs Computing kpt #: 309 total cpu time spent up to now is 266.2 secs Computing kpt #: 310 total cpu time spent up to now is 266.9 secs Computing kpt #: 311 total cpu time spent up to now is 267.6 secs Computing kpt #: 312 total cpu time spent up to now is 268.2 secs Computing kpt #: 313 total cpu time spent up to now is 268.9 secs Computing kpt #: 314 total cpu time spent up to now is 269.9 secs Computing kpt #: 315 total cpu time spent up to now is 270.6 secs Computing kpt #: 316 total cpu time spent up to now is 271.4 secs Computing kpt #: 317 total cpu time spent up to now is 272.0 secs Computing kpt #: 318 total cpu time spent up to now is 272.8 secs Computing kpt #: 319 total cpu time spent up to now is 273.6 secs Computing kpt #: 320 total cpu time spent up to now is 274.4 secs Computing kpt #: 321 total cpu time spent up to now is 275.0 secs Computing kpt #: 322 total cpu time spent up to now is 275.6 secs Computing kpt #: 323 total cpu time spent up to now is 276.3 secs Computing kpt #: 324 total cpu time spent up to now is 276.9 secs Computing kpt #: 325 total cpu time spent up to now is 277.5 secs Computing kpt #: 326 total cpu time spent up to now is 278.2 secs Computing kpt #: 327 total cpu time spent up to now is 279.0 secs Computing kpt #: 328 total cpu time spent up to now is 279.5 secs ethr = 5.56E-11, avg # of iterations = 30.3 total cpu time spent up to now is 279.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.9727 -5.9727 -3.3744 -3.3744 -3.3744 -3.3744 -2.8331 -2.8331 -2.6117 -2.6117 -2.6117 -2.6117 4.6637 4.6637 5.5251 5.5251 5.5251 5.5251 6.0531 6.0531 9.6083 9.6083 9.9585 9.9585 9.9585 9.9585 k = 0.0102-0.0059 0.0083 ( 1807 PWs) bands (ev): -5.9721 -5.9721 -3.3750 -3.3750 -3.3736 -3.3736 -2.8329 -2.8329 -2.6126 -2.6126 -2.6108 -2.6108 4.6580 4.6580 5.5015 5.5015 5.5217 5.5217 6.0800 6.0800 9.6099 9.6099 9.9559 9.9559 9.9624 9.9624 k = 0.0204-0.0118 0.0167 ( 1816 PWs) bands (ev): -5.9705 -5.9705 -3.3752 -3.3752 -3.3724 -3.3724 -2.8323 -2.8323 -2.6133 -2.6133 -2.6098 -2.6098 4.6410 4.6410 5.4421 5.4421 5.5116 5.5116 6.1495 6.1495 9.6137 9.6137 9.9492 9.9492 9.9742 9.9742 k = 0.0306-0.0177 0.0250 ( 1816 PWs) bands (ev): -5.9677 -5.9677 -3.3753 -3.3753 -3.3709 -3.3709 -2.8312 -2.8312 -2.6141 -2.6141 -2.6087 -2.6087 4.6123 4.6123 5.3650 5.3650 5.4950 5.4950 6.2438 6.2438 9.6172 9.6172 9.9415 9.9415 9.9937 9.9937 k = 0.0408-0.0236 0.0333 ( 1820 PWs) bands (ev): -5.9639 -5.9639 -3.3750 -3.3750 -3.3690 -3.3690 -2.8297 -2.8297 -2.6147 -2.6147 -2.6074 -2.6074 4.5719 4.5719 5.2820 5.2820 5.4721 5.4721 6.3514 6.3514 9.6160 9.6160 9.9377 9.9377 10.0207 10.0207 k = 0.0510-0.0295 0.0417 ( 1820 PWs) bands (ev): -5.9589 -5.9589 -3.3745 -3.3745 -3.3667 -3.3667 -2.8278 -2.8278 -2.6154 -2.6154 -2.6061 -2.6061 4.5198 4.5198 5.1990 5.1990 5.4433 5.4433 6.4663 6.4663 9.6048 9.6048 9.9442 9.9442 10.0552 10.0552 k = 0.0612-0.0353 0.0500 ( 1820 PWs) bands (ev): -5.9530 -5.9530 -3.3739 -3.3739 -3.3641 -3.3641 -2.8254 -2.8254 -2.6160 -2.6160 -2.6046 -2.6046 4.4562 4.4562 5.1188 5.1188 5.4089 5.4089 6.5855 6.5855 9.5799 9.5799 9.9654 9.9654 10.0968 10.0968 k = 0.0714-0.0412 0.0583 ( 1820 PWs) bands (ev): -5.9459 -5.9459 -3.3730 -3.3730 -3.3610 -3.3610 -2.8227 -2.8227 -2.6166 -2.6166 -2.6029 -2.6029 4.3820 4.3820 5.0425 5.0425 5.3695 5.3695 6.7071 6.7071 9.5415 9.5415 10.0019 10.0019 10.1453 10.1453 k = 0.0816-0.0471 0.0667 ( 1828 PWs) bands (ev): -5.9379 -5.9379 -3.3719 -3.3719 -3.3575 -3.3575 -2.8195 -2.8195 -2.6172 -2.6172 -2.6011 -2.6011 4.2985 4.2985 4.9703 4.9703 5.3254 5.3254 6.8300 6.8300 9.4922 9.4922 10.0521 10.0521 10.2004 10.2004 k = 0.0918-0.0530 0.0750 ( 1820 PWs) bands (ev): -5.9290 -5.9290 -3.3707 -3.3707 -3.3536 -3.3536 -2.8159 -2.8159 -2.6177 -2.6177 -2.5990 -2.5990 4.2072 4.2072 4.9014 4.9014 5.2773 5.2773 6.9532 6.9532 9.4349 9.4349 10.1135 10.1135 10.2617 10.2617 k = 0.1020-0.0589 0.0833 ( 1820 PWs) bands (ev): -5.9190 -5.9190 -3.3693 -3.3693 -3.3492 -3.3492 -2.8118 -2.8118 -2.6183 -2.6183 -2.5968 -2.5968 4.1096 4.1096 4.8350 4.8350 5.2255 5.2255 7.0759 7.0759 9.3721 9.3721 10.1841 10.1841 10.3289 10.3289 k = 0.1122-0.0648 0.0916 ( 1820 PWs) bands (ev): -5.9082 -5.9082 -3.3678 -3.3678 -3.3444 -3.3444 -2.8074 -2.8074 -2.6188 -2.6188 -2.5943 -2.5943 4.0073 4.0073 4.7705 4.7705 5.1707 5.1707 7.1974 7.1974 9.3058 9.3058 10.2624 10.2624 10.4017 10.4017 k = 0.1224-0.0707 0.1000 ( 1812 PWs) bands (ev): -5.8966 -5.8966 -3.3661 -3.3661 -3.3392 -3.3392 -2.8025 -2.8025 -2.6194 -2.6194 -2.5916 -2.5916 3.9015 3.9015 4.7071 4.7071 5.1132 5.1132 7.3170 7.3170 9.2373 9.2373 10.3474 10.3474 10.4798 10.4798 k = 0.1327-0.0766 0.1083 ( 1816 PWs) bands (ev): -5.8842 -5.8842 -3.3643 -3.3643 -3.3335 -3.3335 -2.7972 -2.7972 -2.6199 -2.6199 -2.5887 -2.5887 3.7931 3.7931 4.6443 4.6443 5.0535 5.0535 7.4339 7.4339 9.1678 9.1678 10.4382 10.4382 10.5627 10.5627 k = 0.1429-0.0825 0.1166 ( 1808 PWs) bands (ev): -5.8710 -5.8710 -3.3624 -3.3624 -3.3273 -3.3273 -2.7915 -2.7915 -2.6203 -2.6203 -2.5854 -2.5854 3.6829 3.6829 4.5819 4.5819 4.9921 4.9921 7.5473 7.5473 9.0982 9.0982 10.5340 10.5340 10.6503 10.6503 k = 0.1531-0.0884 0.1250 ( 1808 PWs) bands (ev): -5.8571 -5.8571 -3.3603 -3.3603 -3.3207 -3.3207 -2.7854 -2.7854 -2.6208 -2.6208 -2.5819 -2.5819 3.5716 3.5716 4.5197 4.5197 4.9293 4.9293 7.6563 7.6563 9.0292 9.0292 10.6343 10.6343 10.7422 10.7422 k = 0.1633-0.0943 0.1333 ( 1800 PWs) bands (ev): -5.8426 -5.8426 -3.3582 -3.3582 -3.3137 -3.3137 -2.7789 -2.7789 -2.6211 -2.6211 -2.5780 -2.5780 3.4596 3.4596 4.4576 4.4576 4.8656 4.8656 7.7598 7.7598 8.9617 8.9617 10.7385 10.7385 10.8382 10.8382 k = 0.1735-0.1002 0.1416 ( 1800 PWs) bands (ev): -5.8276 -5.8276 -3.3560 -3.3560 -3.3063 -3.3063 -2.7721 -2.7721 -2.6215 -2.6215 -2.5737 -2.5737 3.3472 3.3472 4.3957 4.3957 4.8011 4.8011 7.8566 7.8566 8.8963 8.8963 10.8462 10.8462 10.9379 10.9379 k = 0.1837-0.1060 0.1500 ( 1800 PWs) bands (ev): -5.8120 -5.8120 -3.3537 -3.3537 -3.2984 -3.2984 -2.7649 -2.7649 -2.6218 -2.6218 -2.5690 -2.5690 3.2349 3.2349 4.3339 4.3339 4.7364 4.7364 7.9454 7.9454 8.8338 8.8338 10.9568 10.9568 11.0411 11.0411 k = 0.1939-0.1119 0.1583 ( 1808 PWs) bands (ev): -5.7960 -5.7960 -3.3514 -3.3514 -3.2901 -3.2901 -2.7575 -2.7575 -2.6220 -2.6220 -2.5639 -2.5639 3.1229 3.1229 4.2725 4.2725 4.6716 4.6716 8.0246 8.0246 8.7751 8.7751 11.0700 11.0700 11.1476 11.1476 k = 0.2041-0.1178 0.1666 ( 1808 PWs) bands (ev): -5.7797 -5.7797 -3.3490 -3.3490 -3.2815 -3.2815 -2.7498 -2.7498 -2.6221 -2.6221 -2.5582 -2.5582 3.0113 3.0113 4.2115 4.2115 4.6070 4.6070 8.0922 8.0922 8.7215 8.7215 11.1852 11.1852 11.2571 11.2571 k = 0.2143-0.1237 0.1750 ( 1808 PWs) bands (ev): -5.7631 -5.7631 -3.3466 -3.3466 -3.2725 -3.2725 -2.7419 -2.7419 -2.6221 -2.6221 -2.5520 -2.5520 2.9004 2.9004 4.1510 4.1510 4.5428 4.5428 8.1460 8.1460 8.6745 8.6745 11.3020 11.3020 11.3694 11.3694 k = 0.2245-0.1296 0.1833 ( 1816 PWs) bands (ev): -5.7462 -5.7462 -3.3442 -3.3442 -3.2632 -3.2632 -2.7338 -2.7338 -2.6219 -2.6219 -2.5451 -2.5451 2.7903 2.7903 4.0912 4.0912 4.4794 4.4794 8.1838 8.1838 8.6357 8.6357 11.4197 11.4197 11.4844 11.4844 k = 0.2347-0.1355 0.1916 ( 1812 PWs) bands (ev): -5.7293 -5.7293 -3.3417 -3.3417 -3.2536 -3.2536 -2.7257 -2.7257 -2.6217 -2.6217 -2.5375 -2.5375 2.6812 2.6812 4.0323 4.0323 4.4168 4.4168 8.2040 8.2040 8.6064 8.6064 11.5373 11.5373 11.6017 11.6017 k = 0.2449-0.1414 0.2000 ( 1812 PWs) bands (ev): -5.7122 -5.7122 -3.3392 -3.3392 -3.2438 -3.2438 -2.7177 -2.7177 -2.6212 -2.6212 -2.5291 -2.5291 2.5732 2.5732 3.9743 3.9743 4.3553 4.3553 8.2066 8.2066 8.5863 8.5863 11.6535 11.6535 11.7212 11.7212 k = 0.2551-0.1473 0.2083 ( 1812 PWs) bands (ev): -5.6952 -5.6952 -3.3368 -3.3368 -3.2338 -3.2338 -2.7098 -2.7098 -2.6205 -2.6205 -2.5197 -2.5197 2.4666 2.4666 3.9175 3.9175 4.2951 4.2951 8.1944 8.1944 8.5726 8.5726 11.7663 11.7663 11.8428 11.8428 k = 0.2653-0.1532 0.2166 ( 1812 PWs) bands (ev): -5.6783 -5.6783 -3.3344 -3.3344 -3.2237 -3.2237 -2.7021 -2.7021 -2.6196 -2.6196 -2.5094 -2.5094 2.3614 2.3614 3.8619 3.8619 4.2362 4.2362 8.1716 8.1716 8.5615 8.5615 11.8732 11.8732 11.9664 11.9664 k = 0.2755-0.1591 0.2250 ( 1820 PWs) bands (ev): -5.6615 -5.6615 -3.3320 -3.3320 -3.2135 -3.2135 -2.6949 -2.6949 -2.6184 -2.6184 -2.4980 -2.4980 2.2578 2.2578 3.8077 3.8077 4.1789 4.1789 8.1425 8.1425 8.5495 8.5495 11.9728 11.9728 12.0920 12.0920 k = 0.2857-0.1650 0.2333 ( 1808 PWs) bands (ev): -5.6450 -5.6450 -3.3296 -3.3296 -3.2033 -3.2033 -2.6881 -2.6881 -2.6170 -2.6170 -2.4855 -2.4855 2.1560 2.1560 3.7550 3.7550 4.1234 4.1234 8.1102 8.1102 8.5343 8.5343 12.0664 12.0664 12.2194 12.2194 k = 0.2959-0.1708 0.2416 ( 1796 PWs) bands (ev): -5.6288 -5.6288 -3.3273 -3.3273 -3.1931 -3.1931 -2.6819 -2.6819 -2.6152 -2.6152 -2.4718 -2.4718 2.0561 2.0561 3.7039 3.7039 4.0696 4.0696 8.0767 8.0767 8.5148 8.5148 12.1580 12.1580 12.3486 12.3486 k = 0.3061-0.1767 0.2499 ( 1796 PWs) bands (ev): -5.6130 -5.6130 -3.3251 -3.3251 -3.1831 -3.1831 -2.6763 -2.6763 -2.6130 -2.6130 -2.4569 -2.4569 1.9584 1.9584 3.6546 3.6546 4.0178 4.0178 8.0433 8.0433 8.4910 8.4910 12.2513 12.2513 12.4793 12.4793 k = 0.3163-0.1826 0.2583 ( 1796 PWs) bands (ev): -5.5976 -5.5976 -3.3229 -3.3229 -3.1732 -3.1732 -2.6715 -2.6715 -2.6106 -2.6106 -2.4409 -2.4409 1.8630 1.8630 3.6072 3.6072 3.9680 3.9680 8.0110 8.0110 8.4629 8.4629 12.3484 12.3484 12.6114 12.6114 k = 0.3265-0.1885 0.2666 ( 1796 PWs) bands (ev): -5.5827 -5.5827 -3.3208 -3.3208 -3.1636 -3.1636 -2.6673 -2.6673 -2.6078 -2.6078 -2.4237 -2.4237 1.7702 1.7702 3.5617 3.5617 3.9204 3.9204 7.9803 7.9803 8.4313 8.4313 12.4500 12.4500 12.7444 12.7444 k = 0.3367-0.1944 0.2749 ( 1776 PWs) bands (ev): -5.5684 -5.5684 -3.3188 -3.3188 -3.1543 -3.1543 -2.6637 -2.6637 -2.6049 -2.6049 -2.4055 -2.4055 1.6802 1.6802 3.5183 3.5183 3.8750 3.8750 7.9515 7.9515 8.3967 8.3967 12.5561 12.5561 12.8783 12.8783 k = 0.3469-0.2003 0.2833 ( 1768 PWs) bands (ev): -5.5547 -5.5547 -3.3169 -3.3169 -3.1453 -3.1453 -2.6607 -2.6607 -2.6018 -2.6018 -2.3865 -2.3865 1.5932 1.5932 3.4771 3.4771 3.8319 3.8319 7.9250 7.9250 8.3600 8.3600 12.6660 12.6660 13.0125 13.0125 k = 0.3571-0.2062 0.2916 ( 1772 PWs) bands (ev): -5.5416 -5.5416 -3.3151 -3.3151 -3.1367 -3.1367 -2.6582 -2.6582 -2.5986 -2.5986 -2.3667 -2.3667 1.5096 1.5096 3.4380 3.4380 3.7913 3.7913 7.9010 7.9010 8.3218 8.3218 12.7789 12.7789 13.1468 13.1468 k = 0.3673-0.2121 0.2999 ( 1764 PWs) bands (ev): -5.5293 -5.5293 -3.3133 -3.3133 -3.1286 -3.1286 -2.6561 -2.6561 -2.5954 -2.5954 -2.3465 -2.3465 1.4295 1.4295 3.4014 3.4014 3.7531 3.7531 7.8795 7.8795 8.2827 8.2827 12.8938 12.8938 13.2806 13.2806 k = 0.3776-0.2180 0.3083 ( 1764 PWs) bands (ev): -5.5177 -5.5177 -3.3117 -3.3117 -3.1209 -3.1209 -2.6543 -2.6543 -2.5922 -2.5922 -2.3259 -2.3259 1.3533 1.3533 3.3671 3.3671 3.7175 3.7175 7.8607 7.8607 8.2434 8.2434 13.0096 13.0096 13.4135 13.4135 k = 0.3878-0.2239 0.3166 ( 1772 PWs) bands (ev): -5.5070 -5.5070 -3.3102 -3.3102 -3.1138 -3.1138 -2.6528 -2.6528 -2.5892 -2.5892 -2.3053 -2.3053 1.2814 1.2814 3.3353 3.3353 3.6846 3.6846 7.8446 7.8446 8.2043 8.2043 13.1252 13.1252 13.5447 13.5447 k = 0.3980-0.2298 0.3249 ( 1772 PWs) bands (ev): -5.4970 -5.4970 -3.3089 -3.3089 -3.1072 -3.1072 -2.6516 -2.6516 -2.5863 -2.5863 -2.2850 -2.2850 1.2140 1.2140 3.3060 3.3060 3.6542 3.6542 7.8312 7.8312 8.1659 8.1659 13.2395 13.2395 13.6735 13.6735 k = 0.4082-0.2357 0.3333 ( 1772 PWs) bands (ev): -5.4879 -5.4879 -3.3076 -3.3076 -3.1012 -3.1012 -2.6505 -2.6505 -2.5836 -2.5836 -2.2652 -2.2652 1.1515 1.1515 3.2794 3.2794 3.6267 3.6267 7.8206 7.8206 8.1286 8.1286 13.3511 13.3511 13.7990 13.7990 k = 0.4184-0.2415 0.3416 ( 1772 PWs) bands (ev): -5.4798 -5.4798 -3.3065 -3.3065 -3.0958 -3.0958 -2.6496 -2.6496 -2.5812 -2.5812 -2.2463 -2.2463 1.0943 1.0943 3.2554 3.2554 3.6019 3.6019 7.8128 7.8128 8.0928 8.0928 13.4586 13.4586 13.9198 13.9198 k = 0.4286-0.2474 0.3499 ( 1764 PWs) bands (ev): -5.4725 -5.4725 -3.3055 -3.3055 -3.0910 -3.0910 -2.6489 -2.6489 -2.5790 -2.5790 -2.2286 -2.2286 1.0427 1.0427 3.2341 3.2341 3.5799 3.5799 7.8077 7.8077 8.0587 8.0587 13.5604 13.5604 14.0347 14.0347 k = 0.4388-0.2533 0.3583 ( 1764 PWs) bands (ev): -5.4661 -5.4661 -3.3046 -3.3046 -3.0868 -3.0868 -2.6482 -2.6482 -2.5770 -2.5770 -2.2125 -2.2125 0.9971 0.9971 3.2155 3.2155 3.5608 3.5608 7.8053 7.8053 8.0268 8.0268 13.6548 13.6548 14.1418 14.1418 k = 0.4490-0.2592 0.3666 ( 1776 PWs) bands (ev): -5.4607 -5.4607 -3.3039 -3.3039 -3.0832 -3.0832 -2.6477 -2.6477 -2.5753 -2.5753 -2.1981 -2.1981 0.9579 0.9579 3.1998 3.1998 3.5445 3.5445 7.8054 7.8054 7.9974 7.9974 13.7399 13.7399 14.2392 14.2392 k = 0.4592-0.2651 0.3749 ( 1772 PWs) bands (ev): -5.4563 -5.4563 -3.3033 -3.3033 -3.0803 -3.0803 -2.6473 -2.6473 -2.5740 -2.5740 -2.1860 -2.1860 0.9252 0.9252 3.1868 3.1868 3.5312 3.5312 7.8078 7.8078 7.9708 7.9708 13.8136 13.8136 14.3245 14.3245 k = 0.4694-0.2710 0.3833 ( 1772 PWs) bands (ev): -5.4529 -5.4529 -3.3028 -3.3028 -3.0780 -3.0780 -2.6470 -2.6470 -2.5729 -2.5729 -2.1762 -2.1762 0.8996 0.8996 3.1768 3.1768 3.5208 3.5208 7.8120 7.8120 7.9476 7.9476 13.8738 13.8738 14.3949 14.3949 k = 0.4796-0.2769 0.3916 ( 1772 PWs) bands (ev): -5.4504 -5.4504 -3.3025 -3.3025 -3.0764 -3.0764 -2.6468 -2.6468 -2.5721 -2.5721 -2.1690 -2.1690 0.8810 0.8810 3.1695 3.1695 3.5134 3.5134 7.8171 7.8171 7.9289 7.9289 13.9185 13.9185 14.4478 14.4478 k = 0.4898-0.2828 0.3999 ( 1772 PWs) bands (ev): -5.4489 -5.4489 -3.3023 -3.3023 -3.0754 -3.0754 -2.6466 -2.6466 -2.5716 -2.5716 -2.1647 -2.1647 0.8698 0.8698 3.1652 3.1652 3.5089 3.5089 7.8217 7.8217 7.9161 7.9161 13.9461 13.9461 14.4807 14.4807 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.4484 -5.4484 -3.3022 -3.3022 -3.0751 -3.0751 -2.6466 -2.6466 -2.5715 -2.5715 -2.1632 -2.1632 0.8661 0.8661 3.1638 3.1638 3.5074 3.5074 7.8237 7.8237 7.9114 7.9114 13.9555 13.9555 14.4919 14.4919 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.4484 -5.4484 -3.3022 -3.3022 -3.0751 -3.0751 -2.6466 -2.6466 -2.5715 -2.5715 -2.1632 -2.1632 0.8661 0.8661 3.1638 3.1638 3.5074 3.5074 7.8237 7.8237 7.9114 7.9114 13.9555 13.9555 14.4919 14.4919 k = 0.5000-0.2771 0.4164 ( 1772 PWs) bands (ev): -5.4492 -5.4476 -3.3037 -3.3007 -3.0839 -3.0664 -2.6489 -2.6441 -2.5750 -2.5681 -2.1675 -2.1584 0.8601 0.8730 3.1512 3.1731 3.5026 3.5084 7.8258 7.8313 7.9083 7.9239 13.9107 13.9798 14.4637 14.4865 k = 0.5000-0.2656 0.4246 ( 1772 PWs) bands (ev): -5.4501 -5.4468 -3.3051 -3.2990 -3.0929 -3.0578 -2.6510 -2.6415 -2.5788 -2.5651 -2.1712 -2.1531 0.8549 0.8807 3.1355 3.1793 3.4942 3.5056 7.8377 7.8488 7.9148 7.9458 13.8503 13.9780 14.4012 14.4538 k = 0.5000-0.2540 0.4327 ( 1772 PWs) bands (ev): -5.4509 -5.4460 -3.3063 -3.2972 -3.1019 -3.0494 -2.6530 -2.6388 -2.5828 -2.5623 -2.1744 -2.1473 0.8505 0.8893 3.1167 3.1823 3.4823 3.4990 7.8591 7.8759 7.9308 7.9767 13.7772 13.9459 14.3087 14.3878 k = 0.5000-0.2425 0.4409 ( 1774 PWs) bands (ev): -5.4518 -5.4453 -3.3074 -3.2954 -3.1109 -3.0413 -2.6548 -2.6359 -2.5870 -2.5597 -2.1771 -2.1412 0.8469 0.8987 3.0951 3.1824 3.4671 3.4889 7.8897 7.9126 7.9564 8.0165 13.6936 13.8845 14.1916 14.2894 k = 0.5000-0.2309 0.4491 ( 1776 PWs) bands (ev): -5.4526 -5.4445 -3.3083 -3.2935 -3.1200 -3.0333 -2.6564 -2.6328 -2.5913 -2.5574 -2.1792 -2.1346 0.8441 0.9089 3.0708 3.1798 3.4490 3.4753 7.9291 7.9585 7.9915 8.0649 13.6006 13.7987 14.0550 14.1674 k = 0.5000-0.2194 0.4572 ( 1782 PWs) bands (ev): -5.4534 -5.4438 -3.3091 -3.2916 -3.1290 -3.0257 -2.6579 -2.6297 -2.5956 -2.5555 -2.1808 -2.1278 0.8421 0.9199 3.0441 3.1746 3.4285 3.4586 7.9766 8.0133 8.0361 8.1214 13.4993 13.6941 13.9035 14.0281 k = 0.5000-0.2078 0.4654 ( 1782 PWs) bands (ev): -5.4543 -5.4431 -3.3096 -3.2897 -3.1379 -3.0184 -2.6592 -2.6265 -2.6001 -2.5537 -2.1818 -2.1207 0.8407 0.9315 3.0154 3.1672 3.4057 3.4391 8.0315 8.0768 8.0904 8.1856 13.3904 13.5748 13.7409 13.8764 k = 0.5000-0.1963 0.4736 ( 1786 PWs) bands (ev): -5.4551 -5.4425 -3.3100 -3.2878 -3.1467 -3.0113 -2.6604 -2.6232 -2.6045 -2.5523 -2.1824 -2.1134 0.8401 0.9438 2.9849 3.1579 3.3813 3.4173 8.0930 8.1485 8.1541 8.2571 13.2745 13.4437 13.5705 13.7163 k = 0.5000-0.1848 0.4817 ( 1786 PWs) bands (ev): -5.4559 -5.4419 -3.3102 -3.2859 -3.1553 -3.0047 -2.6614 -2.6199 -2.6090 -2.5511 -2.1826 -2.1060 0.8400 0.9566 2.9530 3.1471 3.3557 3.3934 8.1604 8.2270 8.2279 8.3354 13.1518 13.3024 13.3953 13.5513 k = 0.5000-0.1732 0.4899 ( 1790 PWs) bands (ev): -5.4566 -5.4413 -3.3102 -3.2841 -3.1638 -2.9983 -2.6624 -2.6165 -2.6133 -2.5502 -2.1824 -2.0985 0.8405 0.9700 2.9201 3.1351 3.3292 3.3679 8.2333 8.3086 8.3148 8.4199 13.0221 13.1521 13.2183 13.3841 k = 0.5000-0.1617 0.4981 ( 1790 PWs) bands (ev): -5.4574 -5.4407 -3.3101 -3.2822 -3.1722 -2.9923 -2.6633 -2.6175 -2.6131 -2.5495 -2.1818 -2.0911 0.8414 0.9837 2.8866 3.1224 3.3023 3.3412 8.3111 8.3985 8.4085 8.5101 12.8840 12.9938 13.0432 13.2169 k = 0.5000-0.1501 0.5062 ( 1794 PWs) bands (ev): -5.4581 -5.4402 -3.3097 -3.2805 -3.1802 -2.9867 -2.6642 -2.6215 -2.6097 -2.5490 -2.1809 -2.0838 0.8428 0.9976 2.8529 3.1092 3.2754 3.3137 8.3932 8.4959 8.5088 8.6052 12.7346 12.8286 12.8751 13.0515 k = 0.5000-0.1386 0.5144 ( 1790 PWs) bands (ev): -5.4588 -5.4398 -3.3090 -3.2788 -3.1881 -2.9815 -2.6651 -2.6253 -2.6063 -2.5488 -2.1798 -2.0767 0.8445 1.0117 2.8194 3.0960 3.2490 3.2859 8.4791 8.6002 8.6150 8.7048 12.5716 12.6579 12.7184 12.8887 k = 0.5000-0.1270 0.5226 ( 1792 PWs) bands (ev): -5.4594 -5.4393 -3.3082 -3.2772 -3.1956 -2.9767 -2.6660 -2.6288 -2.6030 -2.5488 -2.1785 -2.0699 0.8465 1.0258 2.7865 3.0831 3.2233 3.2581 8.5679 8.7109 8.7267 8.8079 12.3976 12.4833 12.5724 12.7291 k = 0.5000-0.1155 0.5307 ( 1786 PWs) bands (ev): -5.4600 -5.4389 -3.3072 -3.2757 -3.2028 -2.9722 -2.6669 -2.6319 -2.5997 -2.5489 -2.1771 -2.0633 0.8486 1.0396 2.7546 3.0708 3.1988 3.2307 8.6587 8.8275 8.8432 8.9139 12.2176 12.3066 12.4342 12.5729 k = 0.5000-0.1039 0.5389 ( 1786 PWs) bands (ev): -5.4606 -5.4386 -3.3061 -3.2743 -3.2097 -2.9681 -2.6679 -2.6347 -2.5965 -2.5493 -2.1756 -2.0572 0.8509 1.0531 2.7242 3.0595 3.1757 3.2040 8.7504 8.9492 8.9638 9.0217 12.0354 12.1294 12.3017 12.4208 k = 0.5000-0.0924 0.5471 ( 1786 PWs) bands (ev): -5.4611 -5.4382 -3.3047 -3.2730 -3.2162 -2.9645 -2.6690 -2.6370 -2.5935 -2.5498 -2.1741 -2.0515 0.8532 1.0659 2.6955 3.0494 3.1542 3.1784 8.8418 9.0756 9.0874 9.1306 11.8536 11.9532 12.1750 12.2736 k = 0.5000-0.0808 0.5552 ( 1794 PWs) bands (ev): -5.4615 -5.4379 -3.3032 -3.2719 -3.2223 -2.9613 -2.6701 -2.6390 -2.5905 -2.5505 -2.1726 -2.0463 0.8554 1.0780 2.6691 3.0409 3.1348 3.1541 8.9311 9.2059 9.2116 9.2406 11.6736 11.7795 12.0548 12.1324 k = 0.5000-0.0693 0.5634 ( 1790 PWs) bands (ev): -5.4619 -5.4377 -3.3016 -3.2709 -3.2279 -2.9584 -2.6712 -2.6406 -2.5878 -2.5512 -2.1712 -2.0417 0.8576 1.0891 2.6453 3.0341 3.1175 3.1314 9.0166 9.3284 9.3390 9.3561 11.4969 11.6101 11.9427 11.9991 k = 0.5000-0.0577 0.5715 ( 1786 PWs) bands (ev): -5.4623 -5.4375 -3.3000 -3.2700 -3.2329 -2.9560 -2.6723 -2.6418 -2.5852 -2.5521 -2.1700 -2.0378 0.8595 1.0989 2.6244 3.0293 3.1025 3.1106 9.0960 9.4312 9.4736 9.4798 11.3252 11.4470 11.8409 11.8760 k = 0.5000-0.0462 0.5797 ( 1788 PWs) bands (ev): -5.4625 -5.4373 -3.2984 -3.2693 -3.2373 -2.9541 -2.6733 -2.6428 -2.5830 -2.5529 -2.1689 -2.0344 0.8612 1.1073 2.6069 3.0266 3.0901 3.0918 9.1669 9.5222 9.6032 9.6074 11.1609 11.2935 11.7518 11.7661 k = 0.5000-0.0346 0.5879 ( 1784 PWs) bands (ev): -5.4628 -5.4372 -3.2969 -3.2687 -3.2409 -2.9525 -2.6741 -2.6435 -2.5811 -2.5538 -2.1680 -2.0318 0.8625 1.1140 2.5929 3.0262 3.0751 3.0803 9.2264 9.5998 9.7192 9.7362 11.0083 11.1546 11.6733 11.6781 k = 0.5000-0.0231 0.5960 ( 1784 PWs) bands (ev): -5.4629 -5.4371 -3.2957 -3.2683 -3.2437 -2.9514 -2.6747 -2.6439 -2.5796 -2.5545 -2.1674 -2.0299 0.8635 1.1189 2.5827 3.0281 3.0608 3.0732 9.2716 9.6600 9.8189 9.8522 10.8753 11.0385 11.6020 11.6227 k = 0.5000-0.0115 0.6042 ( 1788 PWs) bands (ev): -5.4630 -5.4370 -3.2949 -3.2681 -3.2454 -2.9508 -2.6751 -2.6442 -2.5787 -2.5549 -2.1670 -2.0288 0.8641 1.1219 2.5765 3.0325 3.0490 3.0689 9.2999 9.6985 9.8895 9.9395 10.7778 10.9581 11.5569 11.5883 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -5.4630 -5.4370 -3.2947 -3.2680 -3.2460 -2.9506 -2.6753 -2.6443 -2.5784 -2.5551 -2.1668 -2.0284 0.8643 1.1230 2.5745 3.0384 3.0406 3.0675 9.3096 9.7118 9.9156 9.9736 10.7403 10.9288 11.5414 11.5766 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -5.4630 -5.4370 -3.2947 -3.2680 -3.2460 -2.9506 -2.6753 -2.6443 -2.5784 -2.5551 -2.1668 -2.0284 0.8643 1.1230 2.5745 3.0384 3.0406 3.0675 9.3096 9.7118 9.9156 9.9736 10.7403 10.9288 11.5414 11.5766 k = 0.4931 0.0120 0.6124 ( 1790 PWs) bands (ev): -5.4631 -5.4371 -3.2949 -3.2681 -3.2457 -2.9507 -2.6752 -2.6444 -2.5785 -2.5550 -2.1672 -2.0288 0.8645 1.1227 2.5739 3.0184 3.0483 3.0868 9.3018 9.6980 9.9025 9.9641 10.7582 10.9409 11.5527 11.5893 k = 0.4861 0.0241 0.6124 ( 1786 PWs) bands (ev): -5.4634 -5.4375 -3.2955 -3.2683 -3.2447 -2.9512 -2.6751 -2.6446 -2.5787 -2.5548 -2.1681 -2.0300 0.8647 1.1220 2.5716 2.9907 3.0643 3.1196 9.2762 9.6490 9.8694 9.9480 10.8098 10.9784 11.5846 11.6225 k = 0.4792 0.0361 0.6124 ( 1786 PWs) bands (ev): -5.4638 -5.4380 -3.2966 -3.2686 -3.2432 -2.9520 -2.6749 -2.6450 -2.5791 -2.5544 -2.1695 -2.0317 0.8649 1.1206 2.5673 2.9634 3.0884 3.1576 9.2302 9.5615 9.8317 9.9352 10.8871 11.0391 11.6337 11.6704 k = 0.4722 0.0481 0.6124 ( 1788 PWs) bands (ev): -5.4642 -5.4387 -3.2981 -3.2687 -3.2414 -2.9530 -2.6746 -2.6456 -2.5796 -2.5540 -2.1713 -2.0340 0.8650 1.1188 2.5609 2.9373 3.1202 3.1995 9.1634 9.4464 9.7983 9.9269 10.9819 11.1187 11.6963 11.7293 k = 0.4653 0.0601 0.6124 ( 1788 PWs) bands (ev): -5.4648 -5.4395 -3.2998 -3.2688 -3.2393 -2.9542 -2.6743 -2.6464 -2.5801 -2.5534 -2.1734 -2.0366 0.8650 1.1164 2.5527 2.9126 3.1587 3.2445 9.0784 9.3166 9.7715 9.9212 11.0883 11.2127 11.7694 11.7968 k = 0.4583 0.0722 0.6124 ( 1789 PWs) bands (ev): -5.4654 -5.4404 -3.3016 -3.2687 -3.2371 -2.9557 -2.6739 -2.6473 -2.5806 -2.5528 -2.1756 -2.0395 0.8646 1.1137 2.5432 2.8894 3.2028 3.2919 8.9803 9.1809 9.7509 9.9164 11.2030 11.3177 11.8503 11.8708 k = 0.4514 0.0842 0.6124 ( 1787 PWs) bands (ev): -5.4661 -5.4413 -3.3036 -3.2686 -3.2348 -2.9572 -2.6735 -2.6483 -2.5810 -2.5522 -2.1781 -2.0426 0.8641 1.1107 2.5329 2.8678 3.2511 3.3408 8.8744 9.0446 9.7353 9.9117 11.3237 11.4311 11.9366 11.9499 k = 0.4444 0.0962 0.6124 ( 1793 PWs) bands (ev): -5.4667 -5.4423 -3.3056 -3.2684 -3.2325 -2.9588 -2.6730 -2.6495 -2.5814 -2.5515 -2.1805 -2.0457 0.8633 1.1075 2.5222 2.8480 3.3022 3.3905 8.7657 8.9113 9.7233 9.9068 11.4491 11.5508 12.0245 12.0342 k = 0.4375 0.1083 0.6124 ( 1793 PWs) bands (ev): -5.4674 -5.4433 -3.3076 -3.2682 -3.2302 -2.9605 -2.6725 -2.6507 -2.5817 -2.5509 -2.1830 -2.0487 0.8624 1.1042 2.5116 2.8299 3.3547 3.4398 8.6580 8.7834 9.7138 9.9017 11.5783 11.6755 12.1098 12.1247 k = 0.4306 0.1203 0.6124 ( 1789 PWs) bands (ev): -5.4680 -5.4443 -3.3094 -3.2680 -3.2281 -2.9622 -2.6720 -2.6519 -2.5820 -2.5503 -2.1853 -2.0517 0.8613 1.1010 2.5014 2.8135 3.4073 3.4877 8.5546 8.6630 9.7061 9.8966 11.7106 11.8038 12.1930 12.2176 k = 0.4236 0.1323 0.6124 ( 1793 PWs) bands (ev): -5.4686 -5.4452 -3.3111 -3.2677 -3.2260 -2.9638 -2.6714 -2.6532 -2.5822 -2.5497 -2.1875 -2.0545 0.8602 1.0979 2.4919 2.7990 3.4585 3.5333 8.4580 8.5518 9.6997 9.8916 11.8453 11.9342 12.2737 12.3100 k = 0.4167 0.1443 0.6124 ( 1793 PWs) bands (ev): -5.4692 -5.4461 -3.3126 -3.2675 -3.2241 -2.9653 -2.6709 -2.6544 -2.5824 -2.5492 -2.1896 -2.0570 0.8591 1.0950 2.4833 2.7863 3.5070 3.5753 8.3704 8.4513 9.6944 9.8869 11.9819 12.0652 12.3505 12.4003 k = 0.4097 0.1564 0.6124 ( 1793 PWs) bands (ev): -5.4697 -5.4468 -3.3139 -3.2673 -3.2225 -2.9667 -2.6703 -2.6555 -2.5825 -2.5487 -2.1913 -2.0592 0.8581 1.0925 2.4757 2.7756 3.5514 3.6126 8.2935 8.3630 9.6900 9.8826 12.1194 12.1943 12.4216 12.4873 k = 0.4028 0.1684 0.6124 ( 1795 PWs) bands (ev): -5.4701 -5.4475 -3.3151 -3.2672 -3.2211 -2.9679 -2.6698 -2.6565 -2.5825 -2.5484 -2.1929 -2.0611 0.8571 1.0903 2.4694 2.7667 3.5903 3.6444 8.2289 8.2881 9.6864 9.8789 12.2564 12.3177 12.4855 12.5715 k = 0.3958 0.1804 0.6124 ( 1795 PWs) bands (ev): -5.4704 -5.4480 -3.3159 -3.2670 -3.2199 -2.9689 -2.6694 -2.6574 -2.5826 -2.5481 -2.1941 -2.0626 0.8564 1.0886 2.4644 2.7599 3.6226 3.6696 8.1777 8.2280 9.6836 9.8760 12.3875 12.4293 12.5425 12.6551 k = 0.3889 0.1925 0.6124 ( 1791 PWs) bands (ev): -5.4706 -5.4484 -3.3166 -3.2669 -3.2191 -2.9696 -2.6690 -2.6581 -2.5826 -2.5479 -2.1950 -2.0637 0.8558 1.0873 2.4607 2.7549 3.6469 3.6878 8.1408 8.1838 9.6816 9.8738 12.4919 12.5224 12.6056 12.7403 k = 0.3819 0.2045 0.6124 ( 1785 PWs) bands (ev): -5.4708 -5.4486 -3.3170 -3.2669 -3.2186 -2.9700 -2.6688 -2.6585 -2.5826 -2.5477 -2.1955 -2.0643 0.8554 1.0865 2.4585 2.7519 3.6621 3.6986 8.1187 8.1567 9.6804 9.8725 12.5493 12.5703 12.7066 12.8170 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.3678 0.2123 0.6006 ( 1790 PWs) bands (ev): -5.4735 -5.4509 -3.3175 -3.2664 -3.2234 -2.9687 -2.6694 -2.6633 -2.5797 -2.5480 -2.1998 -2.0644 0.8610 1.1011 2.4288 2.7299 3.7032 3.7360 8.1367 8.1771 9.8107 10.0233 12.4899 12.5508 12.6766 12.7634 k = 0.3606 0.2082 0.5888 ( 1786 PWs) bands (ev): -5.4766 -5.4536 -3.3180 -3.2669 -3.2273 -2.9678 -2.6700 -2.6678 -2.5770 -2.5483 -2.2050 -2.0659 0.8681 1.1158 2.4066 2.7145 3.7407 3.7715 8.1624 8.2073 9.9296 10.1638 12.4114 12.5071 12.6019 12.6886 k = 0.3534 0.2040 0.5770 ( 1794 PWs) bands (ev): -5.4800 -5.4567 -3.3184 -3.2684 -3.2301 -2.9675 -2.6721 -2.6706 -2.5746 -2.5488 -2.2113 -2.0689 0.8770 1.1306 2.3917 2.7049 3.7797 3.8087 8.1881 8.2378 10.0341 10.2897 12.3285 12.4185 12.5596 12.5875 k = 0.3462 0.1999 0.5653 ( 1796 PWs) bands (ev): -5.4837 -5.4603 -3.3189 -3.2710 -3.2318 -2.9679 -2.6763 -2.6712 -2.5725 -2.5494 -2.2189 -2.0737 0.8879 1.1456 2.3843 2.7013 3.8200 3.8473 8.2134 8.2683 10.1222 10.3972 12.2397 12.3154 12.4278 12.5801 k = 0.3389 0.1957 0.5535 ( 1796 PWs) bands (ev): -5.4879 -5.4644 -3.3194 -3.2744 -3.2327 -2.9689 -2.6804 -2.6718 -2.5707 -2.5500 -2.2279 -2.0804 0.9012 1.1613 2.3844 2.7036 3.8616 3.8873 8.2381 8.2985 10.1929 10.4834 12.1461 12.2112 12.2976 12.5157 k = 0.3317 0.1915 0.5417 ( 1790 PWs) bands (ev): -5.4924 -5.4690 -3.3199 -3.2784 -3.2329 -2.9707 -2.6842 -2.6724 -2.5691 -2.5507 -2.2383 -2.0889 0.9173 1.1780 2.3918 2.7118 3.9043 3.9285 8.2618 8.3281 10.2467 10.5474 12.0491 12.1083 12.1701 12.4050 k = 0.3245 0.1874 0.5299 ( 1792 PWs) bands (ev): -5.4975 -5.4742 -3.3203 -3.2828 -3.2328 -2.9731 -2.6879 -2.6730 -2.5679 -2.5515 -2.2500 -2.0993 0.9365 1.1962 2.4064 2.7259 3.9480 3.9709 8.2840 8.3568 10.2849 10.5900 11.9490 12.0074 12.0468 12.2810 k = 0.3173 0.1832 0.5182 ( 1792 PWs) bands (ev): -5.5030 -5.4800 -3.3209 -3.2874 -3.2325 -2.9762 -2.6914 -2.6737 -2.5670 -2.5523 -2.2630 -2.1116 0.9592 1.2164 2.4279 2.7455 3.9926 4.0142 8.3044 8.3840 10.3101 10.6141 11.8450 11.9089 11.9300 12.1539 k = 0.3101 0.1790 0.5064 ( 1792 PWs) bands (ev): -5.5090 -5.4864 -3.3214 -3.2920 -3.2322 -2.9801 -2.6947 -2.6744 -2.5664 -2.5533 -2.2774 -2.1256 0.9856 1.2392 2.4558 2.7706 4.0379 4.0585 8.3224 8.4093 10.3252 10.6234 11.7356 11.8128 11.8217 12.0269 k = 0.3029 0.1749 0.4946 ( 1792 PWs) bands (ev): -5.5156 -5.4934 -3.3220 -3.2967 -3.2321 -2.9848 -2.6979 -2.6751 -2.5662 -2.5543 -2.2929 -2.1414 1.0159 1.2648 2.4898 2.8009 4.0840 4.1034 8.3376 8.4323 10.3330 10.6221 11.6218 11.7193 11.7218 11.9012 k = 0.2957 0.1707 0.4828 ( 1792 PWs) bands (ev): -5.5227 -5.5011 -3.3226 -3.3013 -3.2321 -2.9902 -2.7009 -2.6759 -2.5662 -2.5554 -2.3094 -2.1588 1.0505 1.2939 2.5295 2.8362 4.1305 4.1490 8.3494 8.4523 10.3363 10.6139 11.5060 11.6282 11.6284 11.7774 k = 0.2885 0.1665 0.4711 ( 1800 PWs) bands (ev): -5.5303 -5.5093 -3.3232 -3.3058 -3.2324 -2.9964 -2.7038 -2.6767 -2.5666 -2.5565 -2.3269 -2.1777 1.0895 1.3266 2.5744 2.8762 4.1775 4.1951 8.3576 8.4689 10.3374 10.6021 11.3903 11.5392 11.5400 11.6559 k = 0.2812 0.1624 0.4593 ( 1804 PWs) bands (ev): -5.5386 -5.5183 -3.3239 -3.3103 -3.2329 -3.0034 -2.7065 -2.6776 -2.5672 -2.5578 -2.3450 -2.1978 1.1329 1.3634 2.6241 2.9207 4.2247 4.2415 8.3616 8.4815 10.3383 10.5893 11.2759 11.4538 11.4543 11.5371 k = 0.2740 0.1582 0.4475 ( 1802 PWs) bands (ev): -5.5474 -5.5278 -3.3246 -3.3146 -3.2338 -3.0113 -2.7091 -2.6786 -2.5681 -2.5591 -2.3635 -2.2190 1.1810 1.4045 2.6783 2.9694 4.2721 4.2882 8.3612 8.4896 10.3404 10.5777 11.1636 11.3711 11.3715 11.4213 k = 0.2668 0.1541 0.4357 ( 1804 PWs) bands (ev): -5.5568 -5.5381 -3.3254 -3.3187 -3.2350 -3.0200 -2.7117 -2.6797 -2.5692 -2.5605 -2.3824 -2.2410 1.2336 1.4500 2.7366 3.0221 4.3195 4.3350 8.3560 8.4929 10.3448 10.5687 11.0538 11.2896 11.2920 11.3096 k = 0.2596 0.1499 0.4240 ( 1804 PWs) bands (ev): -5.5668 -5.5489 -3.3262 -3.3228 -3.2365 -3.0294 -2.7142 -2.6809 -2.5706 -2.5620 -2.4013 -2.2637 1.2910 1.5000 2.7987 3.0785 4.3669 4.3818 8.3461 8.4909 10.3520 10.5635 10.9468 11.1965 11.2153 11.2156 k = 0.2524 0.1457 0.4122 ( 1800 PWs) bands (ev): -5.5773 -5.5604 -3.3270 -3.3267 -3.2385 -3.0397 -2.7166 -2.6822 -2.5723 -2.5636 -2.4200 -2.2867 1.3529 1.5547 2.8642 3.1384 4.4140 4.4285 8.3313 8.4834 10.3624 10.5627 10.8430 11.0923 11.1392 11.1413 k = 0.2452 0.1416 0.4004 ( 1804 PWs) bands (ev): -5.5885 -5.5725 -3.3304 -3.3279 -3.2408 -3.0508 -2.7191 -2.6837 -2.5741 -2.5652 -2.4383 -2.3100 1.4194 1.6139 2.9329 3.2014 4.4609 4.4750 8.3119 8.4704 10.3754 10.5663 10.7429 10.9916 11.0663 11.0698 k = 0.2380 0.1374 0.3886 ( 1804 PWs) bands (ev): -5.6002 -5.5851 -3.3340 -3.3288 -3.2434 -3.0626 -2.7217 -2.6855 -2.5760 -2.5670 -2.4561 -2.3331 1.4904 1.6776 3.0045 3.2674 4.5073 4.5211 8.2879 8.4518 10.3901 10.5722 10.6488 10.8963 10.9962 11.0010 k = 0.2308 0.1332 0.3768 ( 1805 PWs) bands (ev): -5.6124 -5.5983 -3.3375 -3.3298 -3.2464 -3.0751 -2.7243 -2.6874 -2.5782 -2.5688 -2.4731 -2.3560 1.5657 1.7459 3.0786 3.3361 4.5531 4.5667 8.2596 8.4279 10.4042 10.5406 10.6002 10.8085 10.9286 10.9348 k = 0.2236 0.1291 0.3651 ( 1797 PWs) bands (ev): -5.6252 -5.6121 -3.3409 -3.3309 -3.2498 -3.0882 -2.7270 -2.6897 -2.5804 -2.5707 -2.4892 -2.3783 1.6454 1.8187 3.1551 3.4073 4.5984 4.6118 8.2274 8.3987 10.4133 10.4557 10.6125 10.7321 10.8638 10.8715 k = 0.2163 0.1249 0.3533 ( 1797 PWs) bands (ev): -5.6385 -5.6263 -3.3441 -3.3320 -3.2535 -3.1018 -2.7299 -2.6923 -2.5828 -2.5727 -2.5043 -2.4000 1.7292 1.8957 3.2336 3.4806 4.6429 4.6562 8.1915 8.3647 10.3704 10.4092 10.6314 10.6742 10.8021 10.8117 k = 0.2091 0.1207 0.3415 ( 1797 PWs) bands (ev): -5.6522 -5.6409 -3.3471 -3.3331 -3.2576 -3.1159 -2.7329 -2.6952 -2.5852 -2.5747 -2.5183 -2.4207 1.8171 1.9770 3.3140 3.5558 4.6866 4.6999 8.1524 8.3261 10.2885 10.3826 10.6420 10.6493 10.7449 10.7586 k = 0.2019 0.1166 0.3297 ( 1797 PWs) bands (ev): -5.6663 -5.6560 -3.3501 -3.3343 -3.2619 -3.1303 -2.7362 -2.6986 -2.5877 -2.5768 -2.5312 -2.4403 1.9089 2.0623 3.3958 3.6326 4.7295 4.7428 8.1103 8.2834 10.2106 10.3342 10.6275 10.6496 10.6985 10.7271 k = 0.1947 0.1124 0.3180 ( 1809 PWs) bands (ev): -5.6807 -5.6714 -3.3528 -3.3355 -3.2666 -3.1449 -2.7397 -2.7025 -2.5903 -2.5790 -2.5428 -2.4586 2.0045 2.1516 3.4790 3.7107 4.7714 4.7848 8.0654 8.2368 10.1370 10.2739 10.5996 10.6141 10.6833 10.7340 k = 0.1875 0.1083 0.3062 ( 1813 PWs) bands (ev): -5.6955 -5.6870 -3.3555 -3.3368 -3.2715 -3.1596 -2.7434 -2.7070 -2.5928 -2.5812 -2.5532 -2.4756 2.1036 2.2447 3.5631 3.7898 4.8123 4.8258 8.0181 8.1866 10.0679 10.2097 10.5533 10.5658 10.6950 10.7551 k = 0.1803 0.1041 0.2944 ( 1805 PWs) bands (ev): -5.7105 -5.7029 -3.3580 -3.3381 -3.2766 -3.1744 -2.7474 -2.7119 -2.5953 -2.5834 -2.5625 -2.4912 2.2062 2.3414 3.6479 3.8696 4.8523 4.8660 7.9685 8.1331 10.0034 10.1456 10.5034 10.5159 10.7136 10.7774 k = 0.1731 0.0999 0.2826 ( 1817 PWs) bands (ev): -5.7258 -5.7189 -3.3603 -3.3395 -3.2819 -3.1891 -2.7515 -2.7175 -2.5978 -2.5857 -2.5706 -2.5052 2.3122 2.4416 3.7330 3.9498 4.8913 4.9051 7.9167 8.0765 9.9437 10.0839 10.4537 10.4668 10.7319 10.7971 k = 0.1659 0.0958 0.2709 ( 1817 PWs) bands (ev): -5.7411 -5.7350 -3.3625 -3.3409 -3.2873 -3.2035 -2.7559 -2.7235 -2.6003 -2.5879 -2.5777 -2.5177 2.4212 2.5451 3.8183 4.0299 4.9292 4.9432 7.8629 8.0169 9.8890 10.0254 10.4053 10.4190 10.7465 10.8120 k = 0.1587 0.0916 0.2591 ( 1817 PWs) bands (ev): -5.7565 -5.7512 -3.3646 -3.3424 -3.2929 -3.2176 -2.7605 -2.7301 -2.6027 -2.5901 -2.5837 -2.5288 2.5332 2.6517 3.9033 4.1097 4.9662 4.9803 7.8070 7.9546 9.8393 9.9709 10.3585 10.3729 10.7553 10.8203 k = 0.1514 0.0874 0.2473 ( 1801 PWs) bands (ev): -5.7719 -5.7672 -3.3666 -3.3439 -3.2985 -3.2314 -2.7652 -2.7370 -2.6049 -2.5922 -2.5889 -2.5386 2.6480 2.7612 3.9877 4.1886 5.0023 5.0165 7.7491 7.8896 9.7948 9.9208 10.3134 10.3285 10.7564 10.8205 k = 0.1442 0.0833 0.2355 ( 1803 PWs) bands (ev): -5.7872 -5.7832 -3.3683 -3.3454 -3.3042 -3.2447 -2.7699 -2.7443 -2.6071 -2.5942 -2.5933 -2.5471 2.7653 2.8733 4.0713 4.2664 5.0376 5.0517 7.6890 7.8218 9.7555 9.8753 10.2701 10.2859 10.7486 10.8113 k = 0.1370 0.0791 0.2238 ( 1803 PWs) bands (ev): -5.8024 -5.7989 -3.3700 -3.3470 -3.3098 -3.2575 -2.7748 -2.7517 -2.6091 -2.5969 -2.5961 -2.5545 2.8849 2.9879 4.1536 4.3425 5.0721 5.0860 7.6267 7.7513 9.7215 9.8347 10.2286 10.2451 10.7311 10.7920 k = 0.1298 0.0749 0.2120 ( 1807 PWs) bands (ev): -5.8173 -5.8143 -3.3715 -3.3485 -3.3154 -3.2697 -2.7796 -2.7591 -2.6108 -2.6000 -2.5979 -2.5610 3.0067 3.1046 4.2344 4.4167 5.1059 5.1195 7.5620 7.6781 9.6927 9.7991 10.1890 10.2061 10.7037 10.7623 k = 0.1226 0.0708 0.2002 ( 1807 PWs) bands (ev): -5.8319 -5.8294 -3.3728 -3.3501 -3.3210 -3.2812 -2.7844 -2.7665 -2.6124 -2.6026 -2.5995 -2.5667 3.1302 3.2232 4.3134 4.4884 5.1392 5.1522 7.4948 7.6020 9.6692 9.7685 10.1513 10.1691 10.6667 10.7226 k = 0.1154 0.0666 0.1884 ( 1805 PWs) bands (ev): -5.8462 -5.8440 -3.3740 -3.3517 -3.3264 -3.2921 -2.7891 -2.7738 -2.6137 -2.6048 -2.6010 -2.5717 3.2552 3.3433 4.3903 4.5575 5.1721 5.1841 7.4248 7.5229 9.6507 9.7430 10.1156 10.1342 10.6209 10.6738 k = 0.1082 0.0625 0.1766 ( 1811 PWs) bands (ev): -5.8600 -5.8582 -3.3751 -3.3534 -3.3316 -3.3024 -2.7938 -2.7808 -2.6148 -2.6066 -2.6023 -2.5761 3.3812 3.4644 4.4649 4.6235 5.2046 5.2154 7.3518 7.4409 9.6372 9.7223 10.0821 10.1012 10.5678 10.6172 k = 0.1010 0.0583 0.1649 ( 1819 PWs) bands (ev): -5.8732 -5.8718 -3.3760 -3.3550 -3.3367 -3.3119 -2.7983 -2.7875 -2.6157 -2.6082 -2.6035 -2.5802 3.5079 3.5861 4.5372 4.6863 5.2368 5.2461 7.2757 7.3556 9.6283 9.7062 10.0508 10.0705 10.5091 10.5547 k = 0.0938 0.0541 0.1531 ( 1815 PWs) bands (ev): -5.8859 -5.8848 -3.3768 -3.3566 -3.3416 -3.3207 -2.8026 -2.7938 -2.6164 -2.6094 -2.6045 -2.5838 3.6346 3.7076 4.6071 4.7460 5.2686 5.2761 7.1962 7.2672 9.6235 9.6943 10.0220 10.0422 10.4468 10.4884 k = 0.0865 0.0500 0.1413 ( 1815 PWs) bands (ev): -5.8979 -5.8970 -3.3774 -3.3582 -3.3462 -3.3288 -2.8067 -2.7997 -2.6169 -2.6104 -2.6055 -2.5871 3.7607 3.8281 4.6751 4.8027 5.2999 5.3054 7.1132 7.1754 9.6224 9.6859 9.9961 10.0164 10.3828 10.4202 k = 0.0793 0.0458 0.1295 ( 1813 PWs) bands (ev): -5.9092 -5.9085 -3.3779 -3.3598 -3.3506 -3.3362 -2.8106 -2.8051 -2.6172 -2.6113 -2.6063 -2.5901 3.8851 3.9466 4.7416 4.8569 5.3307 5.3339 7.0266 7.0802 9.6241 9.6803 9.9733 9.9935 10.3192 10.3521 k = 0.0721 0.0416 0.1178 ( 1813 PWs) bands (ev): -5.9197 -5.9192 -3.3782 -3.3614 -3.3546 -3.3429 -2.8142 -2.8101 -2.6174 -2.6119 -2.6070 -2.5929 4.0067 4.0617 4.8074 4.9096 5.3605 5.3616 6.9364 6.9818 9.6277 9.6762 9.9543 9.9738 10.2578 10.2861 k = 0.0649 0.0375 0.1060 ( 1821 PWs) bands (ev): -5.9294 -5.9291 -3.3784 -3.3629 -3.3584 -3.3489 -2.8176 -2.8145 -2.6174 -2.6123 -2.6077 -2.5955 4.1238 4.1717 4.8738 4.9620 5.3880 5.3889 6.8425 6.8803 9.6319 9.6724 9.9399 9.9578 10.2002 10.2239 k = 0.0577 0.0333 0.0942 ( 1819 PWs) bands (ev): -5.9383 -5.9380 -3.3785 -3.3645 -3.3618 -3.3542 -2.8207 -2.8185 -2.6173 -2.6126 -2.6083 -2.5979 4.2345 4.2744 4.9424 5.0158 5.4131 5.4158 6.7453 6.7759 9.6355 9.6677 9.9304 9.9460 10.1478 10.1669 k = 0.0505 0.0291 0.0824 ( 1819 PWs) bands (ev): -5.9462 -5.9460 -3.3784 -3.3659 -3.3648 -3.3589 -2.8235 -2.8220 -2.6170 -2.6128 -2.6088 -2.6001 4.3363 4.3676 5.0149 5.0731 5.4365 5.4404 6.6452 6.6691 9.6372 9.6611 9.9263 9.9388 10.1015 10.1161 k = 0.0433 0.0250 0.0707 ( 1819 PWs) bands (ev): -5.9531 -5.9530 -3.3782 -3.3675 -3.3674 -3.3629 -2.8259 -2.8250 -2.6167 -2.6129 -2.6093 -2.6022 4.4265 4.4490 5.0928 5.1359 5.4578 5.4626 6.5427 6.5607 9.6362 9.6525 9.9271 9.9363 10.0617 10.0725 k = 0.0361 0.0208 0.0589 ( 1819 PWs) bands (ev): -5.9590 -5.9589 -3.3779 -3.3697 -3.3688 -3.3662 -2.8281 -2.8275 -2.6161 -2.6128 -2.6098 -2.6041 4.5028 4.5172 5.1763 5.2057 5.4768 5.4818 6.4391 6.4517 9.6325 9.6424 9.9316 9.9378 10.0288 10.0363 k = 0.0288 0.0167 0.0471 ( 1815 PWs) bands (ev): -5.9639 -5.9639 -3.3774 -3.3716 -3.3701 -3.3690 -2.8298 -2.8296 -2.6155 -2.6127 -2.6102 -2.6059 4.5637 4.5716 5.2644 5.2822 5.4930 5.4977 6.3360 6.3441 9.6267 9.6319 9.9385 9.9422 10.0026 10.0075 k = 0.0216 0.0125 0.0353 ( 1815 PWs) bands (ev): -5.9677 -5.9677 -3.3768 -3.3730 -3.3715 -3.3710 -2.8313 -2.8311 -2.6147 -2.6125 -2.6106 -2.6075 4.6092 4.6127 5.3532 5.3625 5.5062 5.5102 6.2368 6.2411 9.6201 9.6224 9.9459 9.9479 9.9828 9.9857 k = 0.0144 0.0083 0.0236 ( 1815 PWs) bands (ev): -5.9705 -5.9705 -3.3761 -3.3740 -3.3729 -3.3723 -2.8323 -2.8322 -2.6139 -2.6123 -2.6110 -2.6091 4.6402 4.6412 5.4360 5.4397 5.5161 5.5189 6.1473 6.1490 9.6141 9.6148 9.9524 9.9533 9.9690 9.9706 k = 0.0072 0.0042 0.0118 ( 1807 PWs) bands (ev): -5.9721 -5.9721 -3.3753 -3.3744 -3.3739 -3.3734 -2.8329 -2.8329 -2.6128 -2.6120 -2.6114 -2.6105 4.6579 4.6581 5.4998 5.5007 5.5224 5.5239 6.0797 6.0800 9.6099 9.6099 9.9568 9.9572 9.9609 9.9617 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.9727 -5.9727 -3.3744 -3.3744 -3.3744 -3.3744 -2.8331 -2.8331 -2.6117 -2.6117 -2.6117 -2.6117 4.6637 4.6637 5.5251 5.5251 5.5251 5.5251 6.0531 6.0531 9.6083 9.6083 9.9585 9.9585 9.9585 9.9585 k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev): -5.9727 -5.9727 -3.3744 -3.3744 -3.3744 -3.3744 -2.8331 -2.8331 -2.6117 -2.6117 -2.6117 -2.6117 4.6637 4.6637 5.5251 5.5251 5.5251 5.5251 6.0531 6.0531 9.6083 9.6083 9.9585 9.9585 9.9585 9.9585 k = 0.0116 0.0067 0.0047 ( 1807 PWs) bands (ev): -5.9721 -5.9721 -3.3754 -3.3742 -3.3742 -3.3734 -2.8329 -2.8329 -2.6129 -2.6117 -2.6117 -2.6104 4.6581 4.6581 5.5004 5.5004 5.5228 5.5245 6.0792 6.0792 9.6099 9.6099 9.9576 9.9576 9.9603 9.9611 k = 0.0233 0.0134 0.0095 ( 1816 PWs) bands (ev): -5.9705 -5.9705 -3.3762 -3.3734 -3.3734 -3.3724 -2.8323 -2.8323 -2.6139 -2.6117 -2.6117 -2.6090 4.6412 4.6412 5.4384 5.4384 5.5178 5.5211 6.1457 6.1457 9.6145 9.6145 9.9550 9.9550 9.9664 9.9681 k = 0.0349 0.0201 0.0142 ( 1816 PWs) bands (ev): -5.9678 -5.9678 -3.3770 -3.3721 -3.3721 -3.3712 -2.8312 -2.8312 -2.6148 -2.6116 -2.6116 -2.6075 4.6118 4.6118 5.3591 5.3591 5.5101 5.5149 6.2337 6.2337 9.6221 9.6221 9.9515 9.9515 9.9769 9.9793 k = 0.0465 0.0269 0.0190 ( 1816 PWs) bands (ev): -5.9641 -5.9641 -3.3777 -3.3702 -3.3702 -3.3701 -2.8298 -2.8298 -2.6155 -2.6115 -2.6115 -2.6058 4.5685 4.5685 5.2758 5.2758 5.4997 5.5060 6.3310 6.3310 9.6325 9.6325 9.9479 9.9479 9.9915 9.9946 k = 0.0581 0.0336 0.0237 ( 1816 PWs) bands (ev): -5.9593 -5.9593 -3.3784 -3.3688 -3.3679 -3.3679 -2.8279 -2.8279 -2.6161 -2.6114 -2.6114 -2.6041 4.5100 4.5100 5.1962 5.1962 5.4867 5.4946 6.4313 6.4313 9.6457 9.6457 9.9455 9.9455 10.0100 10.0139 k = 0.0698 0.0403 0.0285 ( 1816 PWs) bands (ev): -5.9535 -5.9535 -3.3789 -3.3676 -3.3650 -3.3650 -2.8257 -2.8257 -2.6165 -2.6112 -2.6112 -2.6023 4.4356 4.4356 5.1242 5.1242 5.4714 5.4807 6.5309 6.5309 9.6614 9.6614 9.9453 9.9453 10.0322 10.0367 k = 0.0814 0.0470 0.0332 ( 1822 PWs) bands (ev): -5.9468 -5.9468 -3.3793 -3.3663 -3.3616 -3.3616 -2.8230 -2.8230 -2.6168 -2.6109 -2.6109 -2.6003 4.3460 4.3460 5.0613 5.0613 5.4538 5.4644 6.6277 6.6277 9.6797 9.6797 9.9487 9.9487 10.0577 10.0629 k = 0.0930 0.0537 0.0380 ( 1823 PWs) bands (ev): -5.9390 -5.9390 -3.3797 -3.3650 -3.3576 -3.3576 -2.8200 -2.8200 -2.6169 -2.6105 -2.6105 -2.5983 4.2432 4.2432 5.0068 5.0068 5.4341 5.4460 6.7199 6.7199 9.7011 9.7011 9.9563 9.9563 10.0862 10.0920 k = 0.1047 0.0604 0.0427 ( 1817 PWs) bands (ev): -5.9304 -5.9304 -3.3800 -3.3637 -3.3531 -3.3531 -2.8166 -2.8166 -2.6168 -2.6100 -2.6100 -2.5963 4.1297 4.1297 4.9591 4.9591 5.4124 5.4255 6.8065 6.8065 9.7259 9.7259 9.9687 9.9687 10.1173 10.1236 k = 0.1163 0.0671 0.0475 ( 1817 PWs) bands (ev): -5.9209 -5.9209 -3.3801 -3.3624 -3.3481 -3.3481 -2.8128 -2.8128 -2.6166 -2.6093 -2.6093 -2.5941 4.0081 4.0081 4.9164 4.9165 5.3891 5.4033 6.8863 6.8863 9.7552 9.7552 9.9858 9.9858 10.1505 10.1572 k = 0.1279 0.0738 0.0522 ( 1817 PWs) bands (ev): -5.9106 -5.9106 -3.3802 -3.3611 -3.3425 -3.3425 -2.8087 -2.8087 -2.6162 -2.6084 -2.6084 -2.5919 3.8805 3.8805 4.8774 4.8774 5.3643 5.3794 6.9586 6.9586 9.7900 9.7900 10.0074 10.0074 10.1852 10.1923 k = 0.1395 0.0806 0.0570 ( 1814 PWs) bands (ev): -5.8995 -5.8995 -3.3802 -3.3598 -3.3364 -3.3364 -2.8042 -2.8042 -2.6156 -2.6073 -2.6073 -2.5897 3.7488 3.7488 4.8408 4.8408 5.3381 5.3542 7.0229 7.0229 9.8313 9.8313 10.0329 10.0329 10.2211 10.2285 k = 0.1512 0.0873 0.0617 ( 1814 PWs) bands (ev): -5.8878 -5.8878 -3.3802 -3.3585 -3.3298 -3.3298 -2.7995 -2.7995 -2.6148 -2.6058 -2.6058 -2.5874 3.6143 3.6143 4.8058 4.8058 5.3108 5.3277 7.0789 7.0789 9.8799 9.8799 10.0616 10.0616 10.2574 10.2651 k = 0.1628 0.0940 0.0665 ( 1814 PWs) bands (ev): -5.8754 -5.8754 -3.3800 -3.3573 -3.3227 -3.3227 -2.7945 -2.7945 -2.6139 -2.6040 -2.6040 -2.5851 3.4779 3.4779 4.7719 4.7719 5.2827 5.3002 7.1263 7.1263 9.9361 9.9361 10.0929 10.0929 10.2937 10.3016 k = 0.1744 0.1007 0.0712 ( 1814 PWs) bands (ev): -5.8624 -5.8624 -3.3798 -3.3561 -3.3151 -3.3151 -2.7893 -2.7893 -2.6128 -2.6017 -2.6017 -2.5828 3.3405 3.3405 4.7388 4.7388 5.2538 5.2719 7.1655 7.1655 9.9997 9.9997 10.1270 10.1270 10.3293 10.3373 k = 0.1860 0.1074 0.0760 ( 1811 PWs) bands (ev): -5.8489 -5.8489 -3.3794 -3.3549 -3.3070 -3.3070 -2.7839 -2.7839 -2.6116 -2.5988 -2.5988 -2.5805 3.2027 3.2027 4.7063 4.7063 5.2243 5.2429 7.1967 7.1967 10.0683 10.0683 10.1653 10.1653 10.3637 10.3719 k = 0.1977 0.1141 0.0807 ( 1805 PWs) bands (ev): -5.8350 -5.8350 -3.3790 -3.3538 -3.2984 -3.2984 -2.7785 -2.7785 -2.6101 -2.5953 -2.5953 -2.5782 3.0651 3.0651 4.6743 4.6743 5.1946 5.2135 7.2204 7.2204 10.1343 10.1343 10.2145 10.2145 10.3964 10.4047 k = 0.2093 0.1208 0.0854 ( 1805 PWs) bands (ev): -5.8208 -5.8208 -3.3786 -3.3528 -3.2895 -3.2895 -2.7731 -2.7731 -2.6086 -2.5910 -2.5910 -2.5759 2.9282 2.9282 4.6428 4.6428 5.1646 5.1838 7.2374 7.2374 10.1852 10.1852 10.2861 10.2861 10.4270 10.4352 k = 0.2209 0.1276 0.0902 ( 1811 PWs) bands (ev): -5.8063 -5.8063 -3.3780 -3.3518 -3.2801 -3.2801 -2.7677 -2.7677 -2.6068 -2.5859 -2.5859 -2.5736 2.7923 2.7923 4.6118 4.6118 5.1347 5.1541 7.2483 7.2483 10.2224 10.2224 10.3775 10.3775 10.4549 10.4631 k = 0.2326 0.1343 0.0949 ( 1805 PWs) bands (ev): -5.7916 -5.7916 -3.3774 -3.3510 -3.2704 -3.2704 -2.7626 -2.7626 -2.6050 -2.5797 -2.5797 -2.5714 2.6578 2.6578 4.5813 4.5813 5.1049 5.1244 7.2541 7.2541 10.2528 10.2528 10.4798 10.4807 10.4807 10.4879 k = 0.2442 0.1410 0.0997 ( 1811 PWs) bands (ev): -5.7768 -5.7768 -3.3768 -3.3502 -3.2605 -3.2605 -2.7577 -2.7577 -2.6030 -2.5725 -2.5725 -2.5692 2.5250 2.5250 4.5513 4.5513 5.0755 5.0949 7.2554 7.2554 10.2792 10.2792 10.5016 10.5096 10.5917 10.5917 k = 0.2558 0.1477 0.1044 ( 1811 PWs) bands (ev): -5.7620 -5.7620 -3.3760 -3.3495 -3.2503 -3.2503 -2.7531 -2.7531 -2.6009 -2.5671 -2.5640 -2.5640 2.3943 2.3943 4.5220 4.5220 5.0465 5.0657 7.2529 7.2529 10.3021 10.3021 10.5200 10.5279 10.7086 10.7086 k = 0.2674 0.1544 0.1092 ( 1811 PWs) bands (ev): -5.7472 -5.7472 -3.3753 -3.3488 -3.2399 -3.2399 -2.7489 -2.7489 -2.5987 -2.5651 -2.5542 -2.5542 2.2660 2.2660 4.4934 4.4934 5.0180 5.0371 7.2475 7.2475 10.3219 10.3219 10.5350 10.5428 10.8303 10.8303 k = 0.2791 0.1611 0.1139 ( 1817 PWs) bands (ev): -5.7326 -5.7326 -3.3744 -3.3483 -3.2294 -3.2294 -2.7452 -2.7452 -2.5963 -2.5631 -2.5431 -2.5431 2.1404 2.1404 4.4656 4.4656 4.9903 5.0090 7.2396 7.2396 10.3386 10.3386 10.5468 10.5544 10.9555 10.9555 k = 0.2907 0.1678 0.1187 ( 1823 PWs) bands (ev): -5.7182 -5.7182 -3.3736 -3.3479 -3.2190 -3.2190 -2.7419 -2.7419 -2.5939 -2.5612 -2.5307 -2.5307 2.0178 2.0178 4.4387 4.4387 4.9634 4.9817 7.2299 7.2299 10.3524 10.3524 10.5554 10.5628 11.0830 11.0830 k = 0.3023 0.1745 0.1234 ( 1823 PWs) bands (ev): -5.7041 -5.7041 -3.3726 -3.3475 -3.2085 -3.2085 -2.7391 -2.7391 -2.5915 -2.5594 -2.5169 -2.5169 1.8986 1.8986 4.4128 4.4128 4.9375 4.9553 7.2188 7.2188 10.3633 10.3633 10.5611 10.5682 11.2118 11.2118 k = 0.3140 0.1813 0.1282 ( 1823 PWs) bands (ev): -5.6904 -5.6904 -3.3717 -3.3473 -3.1982 -3.1982 -2.7367 -2.7367 -2.5889 -2.5578 -2.5019 -2.5019 1.7829 1.7829 4.3879 4.3879 4.9126 4.9297 7.2068 7.2068 10.3717 10.3717 10.5641 10.5710 11.3405 11.3405 k = 0.3256 0.1880 0.1329 ( 1820 PWs) bands (ev): -5.6772 -5.6772 -3.3707 -3.3471 -3.1881 -3.1881 -2.7347 -2.7347 -2.5863 -2.5563 -2.4858 -2.4858 1.6712 1.6712 4.3641 4.3641 4.8888 4.9053 7.1943 7.1943 10.3777 10.3777 10.5649 10.5714 11.4677 11.4677 k = 0.3372 0.1947 0.1377 ( 1820 PWs) bands (ev): -5.6644 -5.6644 -3.3697 -3.3471 -3.1783 -3.1783 -2.7331 -2.7331 -2.5838 -2.5549 -2.4687 -2.4687 1.5639 1.5639 4.3415 4.3415 4.8662 4.8819 7.1814 7.1814 10.3816 10.3816 10.5636 10.5699 11.5917 11.5917 k = 0.3488 0.2014 0.1424 ( 1820 PWs) bands (ev): -5.6523 -5.6523 -3.3687 -3.3471 -3.1689 -3.1689 -2.7318 -2.7318 -2.5812 -2.5536 -2.4507 -2.4507 1.4612 1.4612 4.3202 4.3202 4.8449 4.8598 7.1686 7.1686 10.3836 10.3836 10.5608 10.5667 11.7109 11.7109 k = 0.3605 0.2081 0.1472 ( 1814 PWs) bands (ev): -5.6408 -5.6408 -3.3676 -3.3473 -3.1599 -3.1599 -2.7308 -2.7308 -2.5786 -2.5526 -2.4322 -2.4322 1.3636 1.3636 4.3002 4.3002 4.8249 4.8390 7.1561 7.1561 10.3842 10.3842 10.5567 10.5623 11.8231 11.8231 k = 0.3721 0.2148 0.1519 ( 1814 PWs) bands (ev): -5.6300 -5.6300 -3.3665 -3.3475 -3.1514 -3.1514 -2.7301 -2.7301 -2.5760 -2.5516 -2.4133 -2.4133 1.2715 1.2715 4.2815 4.2815 4.8064 4.8196 7.1440 7.1440 10.3835 10.3835 10.5517 10.5569 11.9264 11.9264 k = 0.3837 0.2215 0.1567 ( 1826 PWs) bands (ev): -5.6200 -5.6200 -3.3654 -3.3478 -3.1434 -3.1434 -2.7295 -2.7295 -2.5735 -2.5509 -2.3943 -2.3943 1.1852 1.1852 4.2643 4.2643 4.7894 4.8015 7.1325 7.1325 10.3818 10.3818 10.5461 10.5509 12.0188 12.0188 k = 0.3953 0.2283 0.1614 ( 1823 PWs) bands (ev): -5.6107 -5.6107 -3.3643 -3.3482 -3.1361 -3.1361 -2.7291 -2.7291 -2.5710 -2.5503 -2.3756 -2.3756 1.1053 1.1053 4.2486 4.2486 4.7739 4.7850 7.1217 7.1217 10.3795 10.3795 10.5402 10.5445 12.0989 12.0989 k = 0.4070 0.2350 0.1661 ( 1808 PWs) bands (ev): -5.6024 -5.6024 -3.3632 -3.3487 -3.1294 -3.1294 -2.7289 -2.7289 -2.5686 -2.5499 -2.3575 -2.3575 1.0321 1.0321 4.2345 4.2345 4.7599 4.7699 7.1118 7.1118 10.3767 10.3767 10.5342 10.5382 12.1661 12.1661 k = 0.4186 0.2417 0.1709 ( 1808 PWs) bands (ev): -5.5949 -5.5949 -3.3621 -3.3492 -3.1234 -3.1234 -2.7287 -2.7287 -2.5663 -2.5497 -2.3403 -2.3403 0.9661 0.9661 4.2218 4.2218 4.7476 4.7565 7.1029 7.1029 10.3738 10.3738 10.5285 10.5319 12.2205 12.2205 k = 0.4302 0.2484 0.1756 ( 1808 PWs) bands (ev): -5.5884 -5.5884 -3.3610 -3.3498 -3.1182 -3.1182 -2.7286 -2.7286 -2.5641 -2.5497 -2.3244 -2.3244 0.9077 0.9077 4.2108 4.2108 4.7370 4.7447 7.0950 7.0950 10.3708 10.3708 10.5231 10.5261 12.2632 12.2632 k = 0.4419 0.2551 0.1804 ( 1802 PWs) bands (ev): -5.5828 -5.5828 -3.3599 -3.3505 -3.1137 -3.1137 -2.7285 -2.7285 -2.5620 -2.5499 -2.3102 -2.3102 0.8575 0.8575 4.2015 4.2015 4.7281 4.7345 7.0883 7.0883 10.3680 10.3680 10.5183 10.5208 12.2956 12.2956 k = 0.4535 0.2618 0.1851 ( 1802 PWs) bands (ev): -5.5782 -5.5782 -3.3589 -3.3513 -3.1100 -3.1100 -2.7285 -2.7285 -2.5600 -2.5503 -2.2980 -2.2980 0.8157 0.8157 4.1938 4.1938 4.7208 4.7260 7.0827 7.0827 10.3655 10.3655 10.5142 10.5163 12.3195 12.3195 k = 0.4651 0.2685 0.1899 ( 1793 PWs) bands (ev): -5.5746 -5.5746 -3.3578 -3.3521 -3.1071 -3.1071 -2.7285 -2.7285 -2.5582 -2.5509 -2.2881 -2.2881 0.7829 0.7829 4.1878 4.1878 4.7153 4.7192 7.0783 7.0783 10.3634 10.3634 10.5110 10.5126 12.3364 12.3364 k = 0.4767 0.2752 0.1946 ( 1799 PWs) bands (ev): -5.5720 -5.5720 -3.3568 -3.3529 -3.1050 -3.1050 -2.7285 -2.7285 -2.5566 -2.5517 -2.2809 -2.2809 0.7591 0.7591 4.1835 4.1835 4.7116 4.7142 7.0751 7.0751 10.3619 10.3619 10.5087 10.5098 12.3475 12.3475 k = 0.4884 0.2820 0.1994 ( 1802 PWs) bands (ev): -5.5705 -5.5705 -3.3558 -3.3538 -3.1037 -3.1037 -2.7286 -2.7286 -2.5551 -2.5526 -2.2765 -2.2765 0.7448 0.7448 4.1809 4.1809 4.7096 4.7109 7.0732 7.0732 10.3609 10.3609 10.5074 10.5079 12.3538 12.3538 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -5.5700 -5.5700 -3.3548 -3.3548 -3.1033 -3.1033 -2.7286 -2.7286 -2.5538 -2.5538 -2.2750 -2.2750 0.7400 0.7400 4.1800 4.1800 4.7094 4.7094 7.0725 7.0725 10.3606 10.3606 10.5072 10.5072 12.3558 12.3558 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -5.5700 -5.5700 -3.3548 -3.3548 -3.1033 -3.1033 -2.7286 -2.7286 -2.5538 -2.5538 -2.2750 -2.2750 0.7400 0.7400 4.1800 4.1800 4.7094 4.7094 7.0725 7.0725 10.3606 10.3606 10.5072 10.5072 12.3558 12.3558 k = 0.5042 0.2766 0.2109 ( 1802 PWs) bands (ev): -5.5704 -5.5690 -3.3547 -3.3546 -3.1105 -3.0961 -2.7301 -2.7268 -2.5538 -2.5538 -2.2792 -2.2702 0.7373 0.7444 4.1675 4.1832 4.7033 4.7034 7.0749 7.0892 10.3590 10.3607 10.5059 10.5059 12.3600 12.3625 k = 0.5083 0.2646 0.2177 ( 1798 PWs) bands (ev): -5.5703 -5.5677 -3.3543 -3.3542 -3.1175 -3.0889 -2.7313 -2.7248 -2.5539 -2.5539 -2.2831 -2.2651 0.7362 0.7504 4.1454 4.1772 4.6853 4.6863 7.0960 7.1241 10.3541 10.3574 10.5045 10.5045 12.3743 12.3793 k = 0.5125 0.2526 0.2245 ( 1795 PWs) bands (ev): -5.5697 -5.5658 -3.3537 -3.3535 -3.1245 -3.0816 -2.7321 -2.7225 -2.5541 -2.5540 -2.2864 -2.2595 0.7366 0.7581 4.1134 4.1617 4.6569 4.6600 7.1347 7.1757 10.3415 10.3463 10.5084 10.5086 12.3964 12.4040 k = 0.5167 0.2406 0.2313 ( 1803 PWs) bands (ev): -5.5686 -5.5634 -3.3528 -3.3526 -3.1313 -3.0743 -2.7327 -2.7201 -2.5544 -2.5542 -2.2892 -2.2535 0.7386 0.7674 4.0712 4.1364 4.6200 4.6267 7.1889 7.2419 10.3179 10.3240 10.5228 10.5235 12.4227 12.4331 k = 0.5208 0.2285 0.2381 ( 1808 PWs) bands (ev): -5.5671 -5.5606 -3.3518 -3.3513 -3.1380 -3.0671 -2.7329 -2.7175 -2.5547 -2.5544 -2.2915 -2.2471 0.7420 0.7784 4.0188 4.1011 4.5776 4.5888 7.2562 7.3200 10.2840 10.2912 10.5489 10.5505 12.4492 12.4624 k = 0.5250 0.2165 0.2449 ( 1805 PWs) bands (ev): -5.5651 -5.5573 -3.3506 -3.3496 -3.1445 -3.0600 -2.7327 -2.7148 -2.5552 -2.5547 -2.2932 -2.2403 0.7469 0.7909 3.9566 4.0554 4.5321 4.5484 7.3341 7.4075 10.2430 10.2516 10.5857 10.5881 12.4715 12.4870 k = 0.5292 0.2045 0.2518 ( 1799 PWs) bands (ev): -5.5626 -5.5537 -3.3492 -3.3477 -3.1508 -3.0529 -2.7321 -2.7120 -2.5557 -2.5549 -2.2944 -2.2332 0.7530 0.8050 3.8852 3.9996 4.4857 4.5068 7.4198 7.5019 10.1983 10.2088 10.6318 10.6349 12.4857 12.5025 k = 0.5333 0.1925 0.2586 ( 1799 PWs) bands (ev): -5.5598 -5.5496 -3.3477 -3.3455 -3.1570 -3.0460 -2.7312 -2.7091 -2.5563 -2.5551 -2.2950 -2.2258 0.7602 0.8205 3.8060 3.9346 4.4400 4.4651 7.5108 7.6004 10.1528 10.1659 10.6861 10.6898 12.4887 12.5053 k = 0.5375 0.1804 0.2654 ( 1797 PWs) bands (ev): -5.5565 -5.5452 -3.3461 -3.3429 -3.1630 -3.0393 -2.7298 -2.7061 -2.5570 -2.5553 -2.2950 -2.2180 0.7686 0.8375 3.7202 3.8615 4.3955 4.4235 7.6044 7.7006 10.1090 10.1257 10.7479 10.7521 12.4792 12.4933 k = 0.5417 0.1684 0.2722 ( 1794 PWs) bands (ev): -5.5530 -5.5405 -3.3444 -3.3401 -3.1687 -3.0327 -2.7281 -2.7032 -2.5578 -2.5555 -2.2943 -2.2100 0.7778 0.8557 3.6294 3.7823 4.3524 4.3823 7.6983 7.8000 10.0689 10.0904 10.8165 10.8211 12.4571 12.4663 k = 0.5458 0.1564 0.2790 ( 1795 PWs) bands (ev): -5.5490 -5.5355 -3.3426 -3.3369 -3.1743 -3.0264 -2.7259 -2.7002 -2.5587 -2.5556 -2.2931 -2.2016 0.7878 0.8750 3.5352 3.6986 4.3104 4.3413 7.7899 7.8961 10.0345 10.0625 10.8915 10.8963 12.4236 12.4252 k = 0.5500 0.1443 0.2858 ( 1799 PWs) bands (ev): -5.5449 -5.5302 -3.3407 -3.3334 -3.1796 -3.0203 -2.7234 -2.6973 -2.5596 -2.5557 -2.2912 -2.1930 0.7983 0.8954 3.4388 3.6122 4.2694 4.3007 7.8771 7.9863 10.0073 10.0441 10.9723 10.9772 12.3725 12.3810 k = 0.5542 0.1323 0.2926 ( 1799 PWs) bands (ev): -5.5404 -5.5248 -3.3388 -3.3297 -3.1848 -3.0144 -2.7206 -2.6945 -2.5605 -2.5557 -2.2886 -2.1842 0.8091 0.9166 3.3415 3.5247 4.2290 4.2603 7.9576 8.0683 9.9887 10.0368 11.0586 11.0632 12.3107 12.3317 k = 0.5583 0.1203 0.2994 ( 1797 PWs) bands (ev): -5.5358 -5.5192 -3.3369 -3.3256 -3.1897 -3.0089 -2.7174 -2.6918 -2.5615 -2.5556 -2.2854 -2.1752 0.8201 0.9383 3.2444 3.4375 4.1892 4.2202 8.0295 8.1398 9.9795 10.0421 11.1498 11.1538 12.2428 12.2784 k = 0.5625 0.1083 0.3062 ( 1797 PWs) bands (ev): -5.5310 -5.5135 -3.3350 -3.3214 -3.1944 -3.0037 -2.7140 -2.6891 -2.5626 -2.5554 -2.2816 -2.1660 0.8309 0.9604 3.1487 3.3518 4.1498 4.1804 8.0911 8.1992 9.9799 10.0605 11.2454 11.2483 12.1719 12.2239 k = 0.5667 0.0962 0.3130 ( 1797 PWs) bands (ev): -5.5261 -5.5077 -3.3331 -3.3169 -3.1988 -2.9988 -2.7104 -2.6867 -2.5637 -2.5552 -2.2772 -2.1568 0.8413 0.9825 3.0554 3.2687 4.1107 4.1410 8.1415 8.2457 9.9893 10.0913 11.3450 11.3458 12.1016 12.1714 k = 0.5708 0.0842 0.3198 ( 1799 PWs) bands (ev): -5.5211 -5.5019 -3.3313 -3.3122 -3.2030 -2.9942 -2.7065 -2.6843 -2.5648 -2.5548 -2.2722 -2.1474 0.8511 1.0043 2.9653 3.1892 4.0722 4.1021 8.1803 8.2793 10.0059 10.1324 11.4451 11.4480 12.0359 12.1238 k = 0.5750 0.0722 0.3266 ( 1797 PWs) bands (ev): -5.5160 -5.4962 -3.3296 -3.3073 -3.2070 -2.9900 -2.7025 -2.6821 -2.5659 -2.5544 -2.2666 -2.1381 0.8598 1.0254 2.8795 3.1141 4.0342 4.0637 8.2078 8.3006 10.0271 10.1802 11.5442 11.5538 11.9802 12.0844 k = 0.5792 0.0601 0.3334 ( 1800 PWs) bands (ev): -5.5110 -5.4906 -3.3279 -3.3023 -3.2107 -2.9861 -2.6985 -2.6801 -2.5671 -2.5538 -2.2605 -2.1288 0.8674 1.0453 2.7988 3.0443 3.9968 4.0261 8.2251 8.3112 10.0490 10.2297 11.6385 11.6617 11.9429 12.0567 k = 0.5833 0.0481 0.3402 ( 1795 PWs) bands (ev): -5.5061 -5.4851 -3.3263 -3.2973 -3.2141 -2.9826 -2.6944 -2.6783 -2.5683 -2.5533 -2.2541 -2.1197 0.8735 1.0636 2.7242 2.9805 3.9602 3.9894 8.2334 8.3128 10.0678 10.2747 11.7179 11.7710 11.9385 12.0439 k = 0.5875 0.0361 0.3470 ( 1801 PWs) bands (ev): -5.5013 -5.4798 -3.3248 -3.2923 -3.2172 -2.9795 -2.6903 -2.6767 -2.5696 -2.5526 -2.2473 -2.1109 0.8778 1.0796 2.6565 2.9233 3.9246 3.9537 8.2342 8.3072 10.0792 10.3085 11.7719 11.8804 11.9822 12.0493 k = 0.5917 0.0241 0.3538 ( 1797 PWs) bands (ev): -5.4967 -5.4747 -3.3234 -3.2873 -3.2199 -2.9768 -2.6862 -2.6752 -2.5708 -2.5519 -2.2403 -2.1024 0.8804 1.0930 2.5968 2.8732 3.8899 3.9192 8.2291 8.2961 10.0800 10.3253 11.8144 11.9878 12.0636 12.0760 k = 0.5958 0.0120 0.3606 ( 1802 PWs) bands (ev): -5.4922 -5.4700 -3.3222 -3.2826 -3.2222 -2.9744 -2.6822 -2.6739 -2.5721 -2.5512 -2.2332 -2.0944 0.8811 1.1032 2.5458 2.8307 3.8565 3.8860 8.2196 8.2811 10.0681 10.3217 11.8685 12.0846 12.1320 12.1609 k = 0.6000-0.0000 0.3674 ( 1800 PWs) bands (ev): -5.4881 -5.4656 -3.3210 -3.2782 -3.2239 -2.9725 -2.6783 -2.6728 -2.5735 -2.5505 -2.2262 -2.0870 0.8801 1.1099 2.5041 2.7961 3.8244 3.8543 8.2068 8.2633 10.0428 10.2971 11.9434 12.1620 12.2239 12.2632 k = 0.6042-0.0120 0.3742 ( 1795 PWs) bands (ev): -5.4842 -5.4615 -3.3201 -3.2743 -3.2251 -2.9710 -2.6746 -2.6718 -2.5748 -2.5499 -2.2194 -2.0804 0.8774 1.1130 2.4722 2.7694 3.7938 3.8241 8.1919 8.2440 10.0046 10.2537 12.0387 12.2410 12.3267 12.3660 k = 0.6083-0.0241 0.3810 ( 1795 PWs) bands (ev): -5.4807 -5.4579 -3.3192 -3.2711 -3.2255 -2.9699 -2.6711 -2.6709 -2.5763 -2.5492 -2.2130 -2.0748 0.8735 1.1126 2.4504 2.7507 3.7648 3.7958 8.1757 8.2239 9.9551 10.1948 12.1504 12.3264 12.4293 12.4676 k = 0.6125-0.0361 0.3878 ( 1794 PWs) bands (ev): -5.4775 -5.4548 -3.3185 -3.2688 -3.2249 -2.9693 -2.6702 -2.6677 -2.5778 -2.5487 -2.2073 -2.0702 0.8687 1.1089 2.4385 2.7399 3.7375 3.7692 8.1591 8.2037 9.8960 10.1243 12.2718 12.4121 12.5296 12.5672 k = 0.6167-0.0481 0.3946 ( 1792 PWs) bands (ev): -5.4748 -5.4522 -3.3179 -3.2673 -3.2235 -2.9691 -2.6696 -2.6645 -2.5793 -2.5482 -2.2024 -2.0668 0.8637 1.1027 2.4363 2.7366 3.7121 3.7447 8.1425 8.1840 9.8292 10.0453 12.3930 12.4891 12.6252 12.6664 k = 0.6208-0.0601 0.4014 ( 1790 PWs) bands (ev): -5.4726 -5.4502 -3.3174 -3.2667 -3.2213 -2.9694 -2.6691 -2.6615 -2.5809 -2.5479 -2.1984 -2.0649 0.8590 1.0948 2.4429 2.7404 3.6887 3.7224 8.1265 8.1651 9.7567 9.9605 12.4985 12.5479 12.7113 12.7663 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.6181-0.0682 0.4196 ( 1785 PWs) bands (ev): -5.4708 -5.4486 -3.3170 -3.2669 -3.2186 -2.9700 -2.6688 -2.6585 -2.5826 -2.5477 -2.1955 -2.0643 0.8554 1.0865 2.4585 2.7519 3.6621 3.6986 8.1187 8.1567 9.6804 9.8725 12.5493 12.5703 12.7066 12.8170 k = 0.6111-0.0642 0.4309 ( 1791 PWs) bands (ev): -5.4706 -5.4484 -3.3166 -3.2669 -3.2191 -2.9696 -2.6690 -2.6581 -2.5826 -2.5479 -2.1950 -2.0637 0.8558 1.0873 2.4607 2.7549 3.6469 3.6878 8.1408 8.1838 9.6816 9.8738 12.4919 12.5224 12.6056 12.7403 k = 0.6042-0.0601 0.4423 ( 1795 PWs) bands (ev): -5.4704 -5.4480 -3.3159 -3.2670 -3.2199 -2.9689 -2.6694 -2.6574 -2.5826 -2.5481 -2.1941 -2.0626 0.8564 1.0886 2.4644 2.7599 3.6226 3.6696 8.1777 8.2280 9.6836 9.8760 12.3875 12.4293 12.5425 12.6551 k = 0.5972-0.0561 0.4536 ( 1795 PWs) bands (ev): -5.4701 -5.4475 -3.3151 -3.2672 -3.2211 -2.9679 -2.6698 -2.6565 -2.5825 -2.5484 -2.1929 -2.0611 0.8571 1.0903 2.4694 2.7667 3.5903 3.6444 8.2289 8.2881 9.6864 9.8789 12.2564 12.3177 12.4855 12.5715 k = 0.5903-0.0521 0.4649 ( 1793 PWs) bands (ev): -5.4697 -5.4468 -3.3139 -3.2673 -3.2225 -2.9667 -2.6703 -2.6555 -2.5825 -2.5487 -2.1913 -2.0592 0.8581 1.0925 2.4757 2.7756 3.5514 3.6126 8.2935 8.3630 9.6900 9.8826 12.1194 12.1943 12.4216 12.4873 k = 0.5833-0.0481 0.4763 ( 1793 PWs) bands (ev): -5.4692 -5.4461 -3.3126 -3.2675 -3.2241 -2.9653 -2.6709 -2.6544 -2.5824 -2.5492 -2.1896 -2.0570 0.8591 1.0950 2.4833 2.7863 3.5070 3.5753 8.3704 8.4513 9.6944 9.8869 11.9819 12.0652 12.3505 12.4003 k = 0.5764-0.0441 0.4876 ( 1793 PWs) bands (ev): -5.4686 -5.4452 -3.3111 -3.2677 -3.2260 -2.9638 -2.6714 -2.6532 -2.5822 -2.5497 -2.1875 -2.0545 0.8602 1.0979 2.4919 2.7990 3.4585 3.5333 8.4580 8.5518 9.6997 9.8916 11.8453 11.9342 12.2737 12.3100 k = 0.5694-0.0401 0.4990 ( 1789 PWs) bands (ev): -5.4680 -5.4443 -3.3094 -3.2680 -3.2281 -2.9622 -2.6720 -2.6519 -2.5820 -2.5503 -2.1853 -2.0517 0.8613 1.1010 2.5014 2.8135 3.4073 3.4877 8.5546 8.6630 9.7061 9.8966 11.7106 11.8038 12.1930 12.2176 k = 0.5625-0.0361 0.5103 ( 1793 PWs) bands (ev): -5.4674 -5.4433 -3.3076 -3.2682 -3.2302 -2.9605 -2.6725 -2.6507 -2.5817 -2.5509 -2.1830 -2.0487 0.8624 1.1042 2.5116 2.8299 3.3547 3.4398 8.6580 8.7834 9.7138 9.9017 11.5783 11.6755 12.1098 12.1247 k = 0.5556-0.0321 0.5217 ( 1793 PWs) bands (ev): -5.4667 -5.4423 -3.3056 -3.2684 -3.2325 -2.9588 -2.6730 -2.6495 -2.5814 -2.5515 -2.1805 -2.0457 0.8633 1.1075 2.5222 2.8480 3.3022 3.3905 8.7657 8.9113 9.7233 9.9068 11.4491 11.5508 12.0245 12.0342 k = 0.5486-0.0281 0.5330 ( 1787 PWs) bands (ev): -5.4661 -5.4413 -3.3036 -3.2686 -3.2348 -2.9572 -2.6735 -2.6483 -2.5810 -2.5522 -2.1781 -2.0426 0.8641 1.1107 2.5329 2.8678 3.2511 3.3408 8.8744 9.0446 9.7353 9.9117 11.3237 11.4311 11.9366 11.9499 k = 0.5417-0.0241 0.5443 ( 1789 PWs) bands (ev): -5.4654 -5.4404 -3.3016 -3.2687 -3.2371 -2.9557 -2.6739 -2.6473 -2.5806 -2.5528 -2.1756 -2.0395 0.8646 1.1137 2.5432 2.8894 3.2028 3.2919 8.9803 9.1809 9.7509 9.9164 11.2030 11.3177 11.8503 11.8708 k = 0.5347-0.0200 0.5557 ( 1788 PWs) bands (ev): -5.4648 -5.4395 -3.2998 -3.2688 -3.2393 -2.9542 -2.6743 -2.6464 -2.5801 -2.5534 -2.1734 -2.0366 0.8650 1.1164 2.5527 2.9126 3.1587 3.2445 9.0784 9.3166 9.7715 9.9212 11.0883 11.2127 11.7694 11.7968 k = 0.5278-0.0160 0.5670 ( 1788 PWs) bands (ev): -5.4642 -5.4387 -3.2981 -3.2687 -3.2414 -2.9530 -2.6746 -2.6456 -2.5796 -2.5540 -2.1713 -2.0340 0.8650 1.1188 2.5609 2.9373 3.1202 3.1995 9.1634 9.4464 9.7983 9.9269 10.9819 11.1187 11.6963 11.7293 k = 0.5208-0.0120 0.5784 ( 1786 PWs) bands (ev): -5.4638 -5.4380 -3.2966 -3.2686 -3.2432 -2.9520 -2.6749 -2.6450 -2.5791 -2.5544 -2.1695 -2.0317 0.8649 1.1206 2.5673 2.9634 3.0884 3.1576 9.2302 9.5615 9.8317 9.9352 10.8871 11.0391 11.6337 11.6704 k = 0.5139-0.0080 0.5897 ( 1786 PWs) bands (ev): -5.4634 -5.4375 -3.2955 -3.2683 -3.2447 -2.9512 -2.6751 -2.6446 -2.5787 -2.5548 -2.1681 -2.0300 0.8647 1.1220 2.5716 2.9907 3.0643 3.1196 9.2762 9.6490 9.8694 9.9480 10.8098 10.9784 11.5846 11.6225 k = 0.5069-0.0040 0.6010 ( 1790 PWs) bands (ev): -5.4631 -5.4371 -3.2949 -3.2681 -3.2457 -2.9507 -2.6752 -2.6444 -2.5785 -2.5550 -2.1672 -2.0288 0.8645 1.1227 2.5739 3.0184 3.0483 3.0868 9.3018 9.6980 9.9025 9.9641 10.7582 10.9409 11.5527 11.5893 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -5.4630 -5.4370 -3.2947 -3.2680 -3.2460 -2.9506 -2.6753 -2.6443 -2.5784 -2.5551 -2.1668 -2.0284 0.8643 1.1230 2.5745 3.0384 3.0406 3.0675 9.3096 9.7118 9.9156 9.9736 10.7403 10.9288 11.5414 11.5766 k = 0.5000-0.0000 0.6124 ( 1800 PWs) bands (ev): -5.4630 -5.4370 -3.2947 -3.2680 -3.2460 -2.9506 -2.6753 -2.6443 -2.5784 -2.5551 -2.1668 -2.0284 0.8643 1.1230 2.5745 3.0384 3.0406 3.0675 9.3096 9.7118 9.9156 9.9736 10.7403 10.9288 11.5414 11.5766 k = 0.5000 0.0082 0.6007 ( 1788 PWs) bands (ev): -5.4633 -5.4372 -3.2948 -3.2682 -3.2459 -2.9507 -2.6753 -2.6445 -2.5783 -2.5551 -2.1674 -2.0289 0.8649 1.1235 2.5715 3.0104 3.0472 3.0994 9.3042 9.7008 9.9155 9.9828 10.7370 10.9224 11.5507 11.5939 k = 0.5000 0.0165 0.5890 ( 1786 PWs) bands (ev): -5.4640 -5.4380 -3.2953 -3.2688 -3.2453 -2.9511 -2.6755 -2.6453 -2.5779 -2.5551 -2.1692 -2.0305 0.8665 1.1251 2.5634 2.9756 3.0669 3.1455 9.2886 9.6712 9.9176 10.0035 10.7291 10.9056 11.5809 11.6400 k = 0.5000 0.0247 0.5774 ( 1786 PWs) bands (ev): -5.4651 -5.4392 -3.2961 -3.2698 -3.2445 -2.9518 -2.6758 -2.6465 -2.5774 -2.5552 -2.1721 -2.0331 0.8690 1.1276 2.5523 2.9445 3.0978 3.1952 9.2641 9.6289 9.9223 10.0254 10.7211 10.8843 11.6319 11.7069 k = 0.5000 0.0330 0.5657 ( 1788 PWs) bands (ev): -5.4667 -5.4409 -3.2972 -3.2711 -3.2433 -2.9528 -2.6762 -2.6481 -2.5767 -2.5553 -2.1760 -2.0367 0.8723 1.1305 2.5407 2.9184 3.1374 3.2476 9.2321 9.5789 9.9271 10.0419 10.7183 10.8651 11.7002 11.7887 k = 0.5000 0.0412 0.5541 ( 1796 PWs) bands (ev): -5.4687 -5.4431 -3.2985 -3.2729 -3.2418 -2.9540 -2.6767 -2.6502 -2.5759 -2.5554 -2.1809 -2.0412 0.8761 1.1333 2.5308 2.8978 3.1837 3.3021 9.1943 9.5240 9.9289 10.0491 10.7246 10.8537 11.7820 11.8816 k = 0.5000 0.0495 0.5424 ( 1798 PWs) bands (ev): -5.4711 -5.4457 -3.3000 -3.2750 -3.2401 -2.9556 -2.6774 -2.6525 -2.5749 -2.5555 -2.1866 -2.0465 0.8800 1.1356 2.5247 2.8831 3.2350 3.3585 9.1517 9.4655 9.9257 10.0457 10.7415 10.8546 11.8743 11.9830 k = 0.5000 0.0577 0.5307 ( 1792 PWs) bands (ev): -5.4739 -5.4487 -3.3018 -3.2774 -3.2381 -2.9573 -2.6783 -2.6551 -2.5739 -2.5557 -2.1931 -2.0526 0.8838 1.1367 2.5240 2.8748 3.2901 3.4162 9.1052 9.4040 9.9168 10.0325 10.7679 10.8705 11.9747 12.0911 k = 0.5000 0.0660 0.5191 ( 1796 PWs) bands (ev): -5.4771 -5.4522 -3.3037 -3.2802 -3.2359 -2.9594 -2.6795 -2.6579 -2.5728 -2.5558 -2.2001 -2.0595 0.8871 1.1362 2.5298 2.8734 3.3480 3.4750 9.0554 9.3398 9.9029 10.0117 10.8017 10.9018 12.0816 12.2047 k = 0.5000 0.0742 0.5074 ( 1798 PWs) bands (ev): -5.4806 -5.4560 -3.3057 -3.2832 -3.2335 -2.9617 -2.6809 -2.6608 -2.5717 -2.5560 -2.2076 -2.0670 0.8896 1.1334 2.5432 2.8790 3.4079 3.5345 9.0024 9.2727 9.8857 9.9860 10.8412 10.9464 12.1936 12.3228 k = 0.5000 0.0825 0.4957 ( 1796 PWs) bands (ev): -5.4844 -5.4603 -3.3079 -3.2865 -3.2308 -2.9642 -2.6826 -2.6636 -2.5706 -2.5562 -2.2154 -2.0750 0.8910 1.1281 2.5646 2.8921 3.4691 3.5945 8.9463 9.2028 9.8674 9.9581 10.8852 11.0007 12.3097 12.4445 k = 0.5000 0.0907 0.4841 ( 1796 PWs) bands (ev): -5.4885 -5.4648 -3.3102 -3.2900 -3.2280 -2.9670 -2.6847 -2.6665 -2.5695 -2.5565 -2.2233 -2.0834 0.8911 1.1201 2.5943 2.9126 3.5312 3.6545 8.8871 9.1299 9.8497 9.9302 10.9326 11.0608 12.4287 12.5692 k = 0.5000 0.0990 0.4724 ( 1792 PWs) bands (ev): -5.4928 -5.4696 -3.3125 -3.2937 -3.2250 -2.9701 -2.6872 -2.6692 -2.5684 -2.5567 -2.2311 -2.0922 0.8897 1.1093 2.6325 2.9406 3.5937 3.7144 8.8245 9.0539 9.8343 9.9043 10.9816 11.1234 12.5488 12.6957 k = 0.5000 0.1072 0.4607 ( 1796 PWs) bands (ev): -5.4974 -5.4747 -3.3149 -3.2975 -3.2218 -2.9734 -2.6901 -2.6718 -2.5673 -2.5569 -2.2389 -2.1013 0.8868 1.0960 2.6788 2.9760 3.6563 3.7739 8.7584 8.9748 9.8225 9.8816 11.0301 11.1855 12.6648 12.8210 k = 0.5000 0.1155 0.4491 ( 1804 PWs) bands (ev): -5.5021 -5.4800 -3.3174 -3.3014 -3.2184 -2.9770 -2.6933 -2.6743 -2.5663 -2.5571 -2.2464 -2.1106 0.8823 1.0803 2.7329 3.0186 3.7185 3.8326 8.6886 8.8925 9.8149 9.8635 11.0754 11.2434 12.7294 12.8352 k = 0.5000 0.1237 0.4374 ( 1798 PWs) bands (ev): -5.5070 -5.4855 -3.3199 -3.3054 -3.2148 -2.9808 -2.6968 -2.6767 -2.5653 -2.5573 -2.2536 -2.1200 0.8763 1.0625 2.7942 3.0681 3.7801 3.8905 8.6150 8.8070 9.8123 9.8508 11.1143 11.2931 12.6281 12.7973 k = 0.5000 0.1320 0.4257 ( 1798 PWs) bands (ev): -5.5119 -5.4911 -3.3224 -3.3094 -3.2110 -2.9849 -2.7004 -2.6791 -2.5643 -2.5574 -2.2604 -2.1296 0.8689 1.0432 2.8623 3.1241 3.8409 3.9472 8.5375 8.7184 9.8149 9.8439 11.1435 11.3291 12.5130 12.6975 k = 0.5000 0.1402 0.4141 ( 1800 PWs) bands (ev): -5.5169 -5.4969 -3.3250 -3.3134 -3.2070 -2.9892 -2.7041 -2.6816 -2.5634 -2.5575 -2.2666 -2.1391 0.8604 1.0226 2.9362 3.1860 3.9007 4.0025 8.4562 8.6267 9.8229 9.8433 11.1593 11.3455 12.4214 12.6020 k = 0.5000 0.1485 0.4024 ( 1800 PWs) bands (ev): -5.5219 -5.5026 -3.3275 -3.3173 -3.2029 -2.9938 -2.7078 -2.6840 -2.5624 -2.5575 -2.2723 -2.1486 0.8509 1.0012 3.0154 3.2532 3.9592 4.0564 8.3712 8.5320 9.8363 9.8490 11.1587 11.3369 12.3607 12.5266 k = 0.5000 0.1567 0.3908 ( 1800 PWs) bands (ev): -5.5268 -5.5084 -3.3300 -3.3212 -3.1985 -2.9987 -2.7114 -2.6866 -2.5616 -2.5575 -2.2774 -2.1580 0.8407 0.9793 3.0990 3.3251 4.0164 4.1086 8.2826 8.4344 9.8550 9.8613 11.1399 11.3020 12.3323 12.4749 k = 0.5000 0.1650 0.3791 ( 1800 PWs) bands (ev): -5.5317 -5.5142 -3.3325 -3.3250 -3.1940 -3.0038 -2.7148 -2.6892 -2.5607 -2.5574 -2.2818 -2.1673 0.8300 0.9572 3.1862 3.4008 4.0722 4.1592 8.1907 8.3342 9.8778 9.8812 11.1038 11.2445 12.3320 12.4464 k = 0.5000 0.1732 0.3674 ( 1792 PWs) bands (ev): -5.5364 -5.5199 -3.3349 -3.3286 -3.1892 -3.0092 -2.7181 -2.6920 -2.5599 -2.5573 -2.2856 -2.1764 0.8190 0.9353 3.2762 3.4794 4.1266 4.2081 8.0960 8.2316 9.9030 9.9096 11.0533 11.1714 12.3519 12.4375 k = 0.5000 0.1815 0.3558 ( 1796 PWs) bands (ev): -5.5410 -5.5254 -3.3372 -3.3321 -3.1843 -3.0149 -2.7211 -2.6947 -2.5591 -2.5571 -2.2888 -2.1854 0.8080 0.9137 3.3679 3.5599 4.1796 4.2553 7.9989 8.1269 9.9331 9.9434 10.9925 11.0901 12.3833 12.4430 k = 0.5000 0.1897 0.3441 ( 1796 PWs) bands (ev): -5.5454 -5.5308 -3.3395 -3.3353 -3.1791 -3.0208 -2.7238 -2.6976 -2.5584 -2.5568 -2.2913 -2.1941 0.7971 0.8929 3.4605 3.6412 4.2314 4.3009 7.9001 8.0207 9.9682 9.9817 10.9260 11.0060 12.4188 12.4572 k = 0.5000 0.1979 0.3324 ( 1790 PWs) bands (ev): -5.5495 -5.5360 -3.3417 -3.3384 -3.1737 -3.0269 -2.7262 -2.7005 -2.5577 -2.5565 -2.2932 -2.2026 0.7867 0.8728 3.5527 3.7218 4.2823 4.3451 7.8004 7.9137 10.0078 10.0237 10.8576 10.9234 12.4523 12.4750 k = 0.5000 0.2062 0.3208 ( 1792 PWs) bands (ev): -5.5533 -5.5410 -3.3437 -3.3412 -3.1682 -3.0333 -2.7283 -2.7035 -2.5571 -2.5562 -2.2944 -2.2108 0.7769 0.8538 3.6433 3.8003 4.3325 4.3882 7.7008 7.8067 10.0511 10.0688 10.7905 10.8446 12.4783 12.4923 k = 0.5000 0.2144 0.3091 ( 1798 PWs) bands (ev): -5.5569 -5.5456 -3.3457 -3.3438 -3.1624 -3.0398 -2.7300 -2.7064 -2.5565 -2.5559 -2.2949 -2.2188 0.7678 0.8359 3.7310 3.8750 4.3823 4.4303 7.6023 7.7008 10.0973 10.1159 10.7269 10.7716 12.4926 12.5059 k = 0.5000 0.2227 0.2974 ( 1798 PWs) bands (ev): -5.5600 -5.5500 -3.3474 -3.3461 -3.1565 -3.0466 -2.7313 -2.7093 -2.5559 -2.5555 -2.2949 -2.2264 0.7596 0.8192 3.8141 3.9442 4.4321 4.4719 7.5065 7.5971 10.1451 10.1639 10.6686 10.7056 12.4956 12.5106 k = 0.5000 0.2309 0.2858 ( 1796 PWs) bands (ev): -5.5628 -5.5539 -3.3491 -3.3482 -3.1504 -3.0534 -2.7322 -2.7122 -2.5554 -2.5552 -2.2943 -2.2338 0.7525 0.8039 3.8913 4.0062 4.4817 4.5129 7.4150 7.4973 10.1931 10.2114 10.6171 10.6473 12.4882 12.5040 k = 0.5000 0.2392 0.2741 ( 1802 PWs) bands (ev): -5.5652 -5.5575 -3.3505 -3.3499 -3.1441 -3.0604 -2.7327 -2.7150 -2.5550 -2.5548 -2.2931 -2.2408 0.7465 0.7901 3.9609 4.0596 4.5306 4.5533 7.3297 7.4029 10.2393 10.2562 10.5736 10.5977 12.4717 12.4866 k = 0.5000 0.2474 0.2624 ( 1804 PWs) bands (ev): -5.5672 -5.5607 -3.3518 -3.3514 -3.1376 -3.0675 -2.7329 -2.7177 -2.5546 -2.5545 -2.2914 -2.2474 0.7418 0.7778 4.0218 4.1036 4.5775 4.5925 7.2527 7.3161 10.2814 10.2960 10.5395 10.5577 12.4484 12.4613 k = 0.5000 0.2557 0.2508 ( 1804 PWs) bands (ev): -5.5687 -5.5635 -3.3528 -3.3526 -3.1310 -3.0746 -2.7327 -2.7202 -2.5543 -2.5543 -2.2891 -2.2537 0.7385 0.7670 4.0732 4.1378 4.6205 4.6291 7.1864 7.2390 10.3164 10.3274 10.5163 10.5285 12.4217 12.4320 k = 0.5000 0.2639 0.2391 ( 1798 PWs) bands (ev): -5.5697 -5.5658 -3.3537 -3.3536 -3.1243 -3.0818 -2.7321 -2.7226 -2.5541 -2.5540 -2.2863 -2.2596 0.7366 0.7578 4.1145 4.1623 4.6574 4.6613 7.1332 7.1739 10.3409 10.3479 10.5050 10.5115 12.3956 12.4031 k = 0.5000 0.2722 0.2275 ( 1798 PWs) bands (ev): -5.5703 -5.5677 -3.3543 -3.3543 -3.1174 -3.0890 -2.7312 -2.7248 -2.5539 -2.5539 -2.2830 -2.2652 0.7362 0.7503 4.1460 4.1774 4.6857 4.6869 7.0954 7.1232 10.3541 10.3578 10.5034 10.5056 12.3740 12.3788 k = 0.5000 0.2804 0.2158 ( 1802 PWs) bands (ev): -5.5704 -5.5691 -3.3547 -3.3547 -3.1104 -3.0962 -2.7300 -2.7268 -2.5538 -2.5538 -2.2792 -2.2703 0.7373 0.7443 4.1677 4.1833 4.7034 4.7035 7.0748 7.0889 10.3591 10.3607 10.5058 10.5061 12.3600 12.3623 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -5.5700 -5.5700 -3.3548 -3.3548 -3.1033 -3.1033 -2.7286 -2.7286 -2.5538 -2.5538 -2.2750 -2.2750 0.7400 0.7400 4.1800 4.1800 4.7094 4.7094 7.0725 7.0725 10.3606 10.3606 10.5072 10.5072 12.3558 12.3558 k = 0.5000 0.2887 0.2041 ( 1802 PWs) bands (ev): -5.5700 -5.5700 -3.3548 -3.3548 -3.1033 -3.1033 -2.7286 -2.7286 -2.5538 -2.5538 -2.2750 -2.2750 0.7400 0.7400 4.1800 4.1800 4.7094 4.7094 7.0725 7.0725 10.3606 10.3606 10.5072 10.5072 12.3558 12.3558 k = 0.4958 0.2863 0.2177 ( 1802 PWs) bands (ev): -5.5704 -5.5690 -3.3547 -3.3546 -3.1105 -3.0961 -2.7301 -2.7268 -2.5538 -2.5538 -2.2792 -2.2702 0.7373 0.7444 4.1675 4.1832 4.7033 4.7034 7.0749 7.0892 10.3590 10.3607 10.5059 10.5059 12.3600 12.3625 k = 0.4917 0.2839 0.2313 ( 1798 PWs) bands (ev): -5.5703 -5.5677 -3.3543 -3.3542 -3.1175 -3.0889 -2.7313 -2.7248 -2.5539 -2.5539 -2.2831 -2.2651 0.7362 0.7504 4.1454 4.1772 4.6853 4.6863 7.0960 7.1241 10.3541 10.3574 10.5045 10.5045 12.3743 12.3793 k = 0.4875 0.2815 0.2449 ( 1795 PWs) bands (ev): -5.5697 -5.5658 -3.3537 -3.3535 -3.1245 -3.0816 -2.7321 -2.7225 -2.5541 -2.5540 -2.2864 -2.2595 0.7366 0.7581 4.1134 4.1617 4.6569 4.6600 7.1347 7.1757 10.3415 10.3463 10.5084 10.5086 12.3964 12.4040 k = 0.4833 0.2791 0.2586 ( 1803 PWs) bands (ev): -5.5686 -5.5634 -3.3528 -3.3526 -3.1313 -3.0743 -2.7327 -2.7201 -2.5544 -2.5542 -2.2892 -2.2535 0.7386 0.7674 4.0712 4.1364 4.6200 4.6267 7.1889 7.2419 10.3179 10.3240 10.5228 10.5235 12.4227 12.4331 k = 0.4792 0.2766 0.2722 ( 1808 PWs) bands (ev): -5.5671 -5.5606 -3.3518 -3.3513 -3.1380 -3.0671 -2.7329 -2.7175 -2.5547 -2.5544 -2.2915 -2.2471 0.7420 0.7784 4.0188 4.1011 4.5776 4.5888 7.2562 7.3200 10.2840 10.2912 10.5489 10.5505 12.4492 12.4624 k = 0.4750 0.2742 0.2858 ( 1805 PWs) bands (ev): -5.5651 -5.5573 -3.3506 -3.3496 -3.1445 -3.0600 -2.7327 -2.7148 -2.5552 -2.5547 -2.2932 -2.2403 0.7469 0.7909 3.9566 4.0554 4.5321 4.5484 7.3341 7.4075 10.2430 10.2516 10.5857 10.5881 12.4715 12.4870 k = 0.4708 0.2718 0.2994 ( 1799 PWs) bands (ev): -5.5626 -5.5537 -3.3492 -3.3477 -3.1508 -3.0529 -2.7321 -2.7120 -2.5557 -2.5549 -2.2944 -2.2332 0.7530 0.8050 3.8852 3.9996 4.4857 4.5068 7.4198 7.5019 10.1983 10.2088 10.6318 10.6349 12.4857 12.5025 k = 0.4667 0.2694 0.3130 ( 1799 PWs) bands (ev): -5.5598 -5.5496 -3.3477 -3.3455 -3.1570 -3.0460 -2.7312 -2.7091 -2.5563 -2.5551 -2.2950 -2.2258 0.7602 0.8205 3.8060 3.9346 4.4400 4.4651 7.5108 7.6004 10.1528 10.1659 10.6861 10.6898 12.4887 12.5053 k = 0.4625 0.2670 0.3266 ( 1797 PWs) bands (ev): -5.5565 -5.5452 -3.3461 -3.3429 -3.1630 -3.0393 -2.7298 -2.7061 -2.5570 -2.5553 -2.2950 -2.2180 0.7686 0.8375 3.7202 3.8615 4.3955 4.4235 7.6044 7.7006 10.1090 10.1257 10.7479 10.7521 12.4792 12.4933 k = 0.4583 0.2646 0.3402 ( 1794 PWs) bands (ev): -5.5530 -5.5405 -3.3444 -3.3401 -3.1687 -3.0327 -2.7281 -2.7032 -2.5578 -2.5555 -2.2943 -2.2100 0.7778 0.8557 3.6294 3.7823 4.3524 4.3823 7.6983 7.8000 10.0689 10.0904 10.8165 10.8211 12.4571 12.4663 k = 0.4542 0.2622 0.3538 ( 1795 PWs) bands (ev): -5.5490 -5.5355 -3.3426 -3.3369 -3.1743 -3.0264 -2.7259 -2.7002 -2.5587 -2.5556 -2.2931 -2.2016 0.7878 0.8750 3.5352 3.6986 4.3104 4.3413 7.7899 7.8961 10.0345 10.0625 10.8915 10.8963 12.4236 12.4252 k = 0.4500 0.2598 0.3674 ( 1799 PWs) bands (ev): -5.5449 -5.5302 -3.3407 -3.3334 -3.1796 -3.0203 -2.7234 -2.6973 -2.5596 -2.5557 -2.2912 -2.1930 0.7983 0.8954 3.4388 3.6122 4.2694 4.3007 7.8771 7.9863 10.0073 10.0441 10.9723 10.9772 12.3725 12.3810 k = 0.4458 0.2574 0.3810 ( 1799 PWs) bands (ev): -5.5404 -5.5248 -3.3388 -3.3297 -3.1848 -3.0144 -2.7206 -2.6945 -2.5605 -2.5557 -2.2886 -2.1842 0.8091 0.9166 3.3415 3.5247 4.2290 4.2603 7.9576 8.0683 9.9887 10.0368 11.0586 11.0632 12.3107 12.3317 k = 0.4417 0.2550 0.3946 ( 1797 PWs) bands (ev): -5.5358 -5.5192 -3.3369 -3.3256 -3.1897 -3.0089 -2.7174 -2.6918 -2.5615 -2.5556 -2.2854 -2.1752 0.8201 0.9383 3.2444 3.4375 4.1892 4.2202 8.0295 8.1398 9.9795 10.0421 11.1498 11.1538 12.2428 12.2784 k = 0.4375 0.2526 0.4082 ( 1797 PWs) bands (ev): -5.5310 -5.5135 -3.3350 -3.3214 -3.1944 -3.0037 -2.7140 -2.6891 -2.5626 -2.5554 -2.2816 -2.1660 0.8309 0.9604 3.1487 3.3518 4.1498 4.1804 8.0911 8.1992 9.9799 10.0605 11.2454 11.2483 12.1719 12.2239 k = 0.4333 0.2502 0.4219 ( 1797 PWs) bands (ev): -5.5261 -5.5077 -3.3331 -3.3169 -3.1988 -2.9988 -2.7104 -2.6867 -2.5637 -2.5552 -2.2772 -2.1568 0.8413 0.9825 3.0554 3.2687 4.1107 4.1410 8.1415 8.2457 9.9893 10.0913 11.3450 11.3458 12.1016 12.1714 k = 0.4292 0.2478 0.4355 ( 1799 PWs) bands (ev): -5.5211 -5.5019 -3.3313 -3.3122 -3.2030 -2.9942 -2.7065 -2.6843 -2.5648 -2.5548 -2.2722 -2.1474 0.8511 1.0043 2.9653 3.1892 4.0722 4.1021 8.1803 8.2793 10.0059 10.1324 11.4451 11.4480 12.0359 12.1238 k = 0.4250 0.2454 0.4491 ( 1797 PWs) bands (ev): -5.5160 -5.4962 -3.3296 -3.3073 -3.2070 -2.9900 -2.7025 -2.6821 -2.5659 -2.5544 -2.2666 -2.1381 0.8598 1.0254 2.8795 3.1141 4.0342 4.0637 8.2078 8.3006 10.0271 10.1802 11.5442 11.5538 11.9802 12.0844 k = 0.4208 0.2430 0.4627 ( 1800 PWs) bands (ev): -5.5110 -5.4906 -3.3279 -3.3023 -3.2107 -2.9861 -2.6985 -2.6801 -2.5671 -2.5538 -2.2605 -2.1288 0.8674 1.0453 2.7988 3.0443 3.9968 4.0261 8.2251 8.3112 10.0490 10.2297 11.6385 11.6617 11.9429 12.0567 k = 0.4167 0.2406 0.4763 ( 1795 PWs) bands (ev): -5.5061 -5.4851 -3.3263 -3.2973 -3.2141 -2.9826 -2.6944 -2.6783 -2.5683 -2.5533 -2.2541 -2.1197 0.8735 1.0636 2.7242 2.9805 3.9602 3.9894 8.2334 8.3128 10.0678 10.2747 11.7179 11.7710 11.9385 12.0439 k = 0.4125 0.2382 0.4899 ( 1801 PWs) bands (ev): -5.5013 -5.4798 -3.3248 -3.2923 -3.2172 -2.9795 -2.6903 -2.6767 -2.5696 -2.5526 -2.2473 -2.1109 0.8778 1.0796 2.6565 2.9233 3.9246 3.9537 8.2342 8.3072 10.0792 10.3085 11.7719 11.8804 11.9822 12.0493 k = 0.4083 0.2358 0.5035 ( 1797 PWs) bands (ev): -5.4967 -5.4747 -3.3234 -3.2873 -3.2199 -2.9768 -2.6862 -2.6752 -2.5708 -2.5519 -2.2403 -2.1024 0.8804 1.0930 2.5968 2.8732 3.8899 3.9192 8.2291 8.2961 10.0800 10.3253 11.8144 11.9878 12.0636 12.0760 k = 0.4042 0.2333 0.5171 ( 1802 PWs) bands (ev): -5.4922 -5.4700 -3.3222 -3.2826 -3.2222 -2.9744 -2.6822 -2.6739 -2.5721 -2.5512 -2.2332 -2.0944 0.8811 1.1032 2.5458 2.8307 3.8565 3.8860 8.2196 8.2811 10.0681 10.3217 11.8685 12.0846 12.1320 12.1609 k = 0.4000 0.2309 0.5307 ( 1800 PWs) bands (ev): -5.4881 -5.4656 -3.3210 -3.2782 -3.2239 -2.9725 -2.6783 -2.6728 -2.5735 -2.5505 -2.2262 -2.0870 0.8801 1.1099 2.5041 2.7961 3.8244 3.8543 8.2068 8.2633 10.0428 10.2971 11.9434 12.1620 12.2239 12.2632 k = 0.3958 0.2285 0.5443 ( 1795 PWs) bands (ev): -5.4842 -5.4615 -3.3201 -3.2743 -3.2251 -2.9710 -2.6746 -2.6718 -2.5748 -2.5499 -2.2194 -2.0804 0.8774 1.1130 2.4722 2.7694 3.7938 3.8241 8.1919 8.2440 10.0046 10.2537 12.0387 12.2410 12.3267 12.3660 k = 0.3917 0.2261 0.5579 ( 1795 PWs) bands (ev): -5.4807 -5.4579 -3.3192 -3.2711 -3.2255 -2.9699 -2.6711 -2.6709 -2.5763 -2.5492 -2.2130 -2.0748 0.8735 1.1126 2.4504 2.7507 3.7648 3.7958 8.1757 8.2239 9.9551 10.1948 12.1504 12.3264 12.4293 12.4676 k = 0.3875 0.2237 0.5715 ( 1794 PWs) bands (ev): -5.4775 -5.4548 -3.3185 -3.2688 -3.2249 -2.9693 -2.6702 -2.6677 -2.5778 -2.5487 -2.2073 -2.0702 0.8687 1.1089 2.4385 2.7399 3.7375 3.7692 8.1591 8.2037 9.8960 10.1243 12.2718 12.4121 12.5296 12.5672 k = 0.3833 0.2213 0.5852 ( 1792 PWs) bands (ev): -5.4748 -5.4522 -3.3179 -3.2673 -3.2235 -2.9691 -2.6696 -2.6645 -2.5793 -2.5482 -2.2024 -2.0668 0.8637 1.1027 2.4363 2.7366 3.7121 3.7447 8.1425 8.1840 9.8292 10.0453 12.3930 12.4891 12.6252 12.6664 k = 0.3792 0.2189 0.5988 ( 1790 PWs) bands (ev): -5.4726 -5.4502 -3.3174 -3.2667 -3.2213 -2.9694 -2.6691 -2.6615 -2.5809 -2.5479 -2.1984 -2.0649 0.8590 1.0948 2.4429 2.7404 3.6887 3.7224 8.1265 8.1651 9.7567 9.9605 12.4985 12.5479 12.7113 12.7663 k = 0.3750 0.2165 0.6124 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.6250-0.0722 0.4082 ( 1790 PWs) bands (ev): -5.4708 -5.4487 -3.3171 -3.2669 -3.2185 -2.9702 -2.6687 -2.6587 -2.5826 -2.5477 -2.1957 -2.0645 0.8553 1.0862 2.4578 2.7510 3.6674 3.7022 8.1113 8.1475 9.6800 9.8720 12.5680 12.5815 12.7833 12.8469 k = 0.6181-0.0842 0.4082 ( 1790 PWs) bands (ev): -5.4685 -5.4469 -3.3166 -3.2679 -3.2129 -2.9722 -2.6681 -2.6541 -2.5856 -2.5475 -2.1926 -2.0660 0.8509 1.0717 2.4918 2.7762 3.6345 3.6715 8.0874 8.1197 9.5457 9.7196 12.6208 12.6467 12.8932 12.9400 k = 0.6111-0.0962 0.4082 ( 1798 PWs) bands (ev): -5.4664 -5.4455 -3.3162 -3.2694 -3.2068 -2.9747 -2.6675 -2.6495 -2.5887 -2.5474 -2.1903 -2.0686 0.8474 1.0571 2.5312 2.8060 3.6033 3.6427 8.0640 8.0927 9.4059 9.5633 12.6715 12.7306 13.0062 13.0411 k = 0.6042-0.1083 0.4082 ( 1796 PWs) bands (ev): -5.4645 -5.4444 -3.3157 -3.2712 -3.2001 -2.9778 -2.6668 -2.6449 -2.5919 -2.5475 -2.1886 -2.0722 0.8446 1.0422 2.5752 2.8397 3.5741 3.6158 8.0415 8.0667 9.2628 9.4056 12.7328 12.8200 13.1212 13.1474 k = 0.5972-0.1203 0.4082 ( 1794 PWs) bands (ev): -5.4628 -5.4435 -3.3152 -3.2733 -3.1931 -2.9814 -2.6661 -2.6402 -2.5952 -2.5477 -2.1873 -2.0767 0.8424 1.0274 2.6231 2.8768 3.5469 3.5912 8.0200 8.0418 9.1186 9.2486 12.8030 12.9147 13.2376 13.2569 k = 0.5903-0.1323 0.4082 ( 1794 PWs) bands (ev): -5.4612 -5.4430 -3.3146 -3.2755 -3.1857 -2.9855 -2.6653 -2.6358 -2.5983 -2.5480 -2.1865 -2.0819 0.8407 1.0126 2.6740 2.9164 3.5221 3.5688 7.9996 8.0180 8.9753 9.0939 12.8806 13.0139 13.3549 13.3687 k = 0.5833-0.1443 0.4082 ( 1798 PWs) bands (ev): -5.4598 -5.4426 -3.3141 -3.2778 -3.1781 -2.9901 -2.6645 -2.6316 -2.6012 -2.5485 -2.1859 -2.0878 0.8395 0.9979 2.7269 2.9576 3.4998 3.5490 7.9804 7.9955 8.8346 8.9431 12.9643 13.1167 13.4726 13.4815 k = 0.5764-0.1564 0.4082 ( 1790 PWs) bands (ev): -5.4586 -5.4425 -3.3134 -3.2801 -3.1701 -2.9951 -2.6636 -2.6279 -2.6036 -2.5492 -2.1853 -2.0941 0.8387 0.9835 2.7807 2.9993 3.4806 3.5319 7.9625 7.9743 8.6982 8.7977 13.0527 13.2221 13.5901 13.5946 k = 0.5694-0.1684 0.4082 ( 1790 PWs) bands (ev): -5.4574 -5.4425 -3.3128 -3.2824 -3.1620 -3.0006 -2.6626 -2.6255 -2.6048 -2.5501 -2.1848 -2.1008 0.8383 0.9695 2.8344 3.0400 3.4648 3.5177 7.9460 7.9545 8.5675 8.6589 13.1446 13.3291 13.7069 13.7070 k = 0.5625-0.1804 0.4082 ( 1786 PWs) bands (ev): -5.4563 -5.4427 -3.3121 -3.2847 -3.1537 -3.0066 -2.6616 -2.6247 -2.6043 -2.5511 -2.1842 -2.1077 0.8384 0.9560 2.8867 3.0782 3.4532 3.5067 7.9309 7.9360 8.4440 8.5281 13.2388 13.4365 13.8175 13.8222 k = 0.5556-0.1925 0.4082 ( 1786 PWs) bands (ev): -5.4553 -5.4431 -3.3113 -3.2870 -3.1452 -3.0129 -2.6605 -2.6257 -2.6020 -2.5524 -2.1834 -2.1147 0.8390 0.9430 2.9364 3.1121 3.4465 3.4989 7.9172 7.9188 8.3292 8.4066 13.3342 13.5427 13.9247 13.9348 k = 0.5486-0.2045 0.4082 ( 1782 PWs) bands (ev): -5.4544 -5.4435 -3.3104 -3.2892 -3.1366 -3.0197 -2.6592 -2.6278 -2.5986 -2.5539 -2.1824 -2.1217 0.8401 0.9307 2.9824 3.1401 3.4452 3.4945 7.9028 7.9051 8.2245 8.2956 13.4295 13.6458 14.0268 14.0435 k = 0.5417-0.2165 0.4082 ( 1782 PWs) bands (ev): -5.4534 -5.4440 -3.3095 -3.2914 -3.1279 -3.0267 -2.6578 -2.6305 -2.5948 -2.5556 -2.1810 -2.1285 0.8418 0.9191 3.0238 3.1608 3.4496 3.4933 7.8879 7.8942 8.1313 8.1967 13.5234 13.7430 14.1219 14.1467 k = 0.5347-0.2285 0.4082 ( 1776 PWs) bands (ev): -5.4526 -5.4447 -3.3085 -3.2934 -3.1191 -3.0342 -2.6563 -2.6333 -2.5907 -2.5576 -2.1792 -2.1352 0.8440 0.9082 3.0598 3.1742 3.4587 3.4949 7.8737 7.8842 8.0513 8.1111 13.6145 13.8305 14.2080 14.2423 k = 0.5278-0.2406 0.4082 ( 1772 PWs) bands (ev): -5.4517 -5.4453 -3.3075 -3.2954 -3.1103 -3.0419 -2.6547 -2.6361 -2.5866 -2.5599 -2.1770 -2.1416 0.8470 0.8982 3.0903 3.1808 3.4707 3.4984 7.8600 7.8743 7.9867 8.0405 13.7010 13.9030 14.2843 14.3275 k = 0.5208-0.2526 0.4082 ( 1772 PWs) bands (ev): -5.4509 -5.4461 -3.3063 -3.2973 -3.1014 -3.0499 -2.6529 -2.6389 -2.5826 -2.5624 -2.1743 -2.1476 0.8506 0.8889 3.1153 3.1821 3.4833 3.5028 7.8466 7.8621 7.9408 7.9860 13.7811 13.9545 14.3526 14.3992 k = 0.5139-0.2646 0.4082 ( 1772 PWs) bands (ev): -5.4500 -5.4468 -3.3050 -3.2990 -3.0926 -3.0581 -2.6510 -2.6416 -2.5787 -2.5652 -2.1711 -2.1533 0.8550 0.8805 3.1354 3.1792 3.4944 3.5066 7.8343 7.8460 7.9161 7.9477 13.8522 13.9804 14.4144 14.4537 k = 0.5069-0.2766 0.4082 ( 1772 PWs) bands (ev): -5.4492 -5.4476 -3.3037 -3.3007 -3.0838 -3.0665 -2.6489 -2.6442 -2.5750 -2.5682 -2.1674 -2.1585 0.8602 0.8729 3.1514 3.1730 3.5027 3.5085 7.8254 7.8311 7.9083 7.9239 13.9115 13.9798 14.4653 14.4864 k = 0.5000-0.2887 0.4082 ( 1772 PWs) bands (ev): -5.4484 -5.4484 -3.3022 -3.3022 -3.0751 -3.0751 -2.6466 -2.6466 -2.5715 -2.5715 -2.1632 -2.1632 0.8661 0.8661 3.1638 3.1638 3.5074 3.5074 7.8237 7.8237 7.9114 7.9114 13.9555 13.9555 14.4919 14.4919 Writing output data file CdTe.save init_run : 3.68s CPU 13.58s WALL ( 1 calls) electrons : 233.69s CPU 241.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.65s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 233.64s CPU 241.22s WALL ( 1 calls) v_of_rho : 0.28s CPU 0.71s WALL ( 1 calls) v_h : 0.04s CPU 0.04s WALL ( 1 calls) v_xc : 0.23s CPU 0.56s WALL ( 1 calls) newd : 0.44s CPU 0.58s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.28s WALL ( 328 calls) cegterg : 173.90s CPU 175.21s WALL ( 618 calls) Called by sum_band: Called by *egterg: h_psi : 89.82s CPU 94.76s WALL ( 10893 calls) s_psi : 7.33s CPU 7.99s WALL ( 10893 calls) g_psi : 0.13s CPU 0.20s WALL ( 9947 calls) cdiaghg : 54.68s CPU 53.05s WALL ( 10275 calls) cegterg:over : 12.71s CPU 10.67s WALL ( 9947 calls) cegterg:upda : 0.97s CPU 2.22s WALL ( 9947 calls) cegterg:last : 1.09s CPU 1.64s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 76.07s CPU 80.84s WALL ( 10893 calls) h_psi:vnl : 13.68s CPU 13.74s WALL ( 10893 calls) add_vuspsi : 3.60s CPU 5.58s WALL ( 10893 calls) General routines calbec : 10.05s CPU 8.09s WALL ( 10893 calls) fft : 0.57s CPU 1.55s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 69.04s CPU 71.85s WALL ( 583040 calls) interpolate : 0.23s CPU 0.27s WALL ( 4 calls) davcio : 0.03s CPU 6.71s WALL ( 656 calls) Parallel routines fft_scatter : 48.15s CPU 49.86s WALL ( 583063 calls) PWSCF : 4m36.07s CPU 6m49.14s WALL This run was terminated on: 22:18:56 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=