Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:59 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./AlBi.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 18 5 415 301 50 Max 24 19 6 418 318 55 Sum 745 595 187 13323 9841 1687 bravais-lattice index = 14 lattice parameter (alat) = 8.5987 a.u. unit-cell volume = 449.5543 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 144.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.598692 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Bi 5.00 208.98040 Bi( 1.00) Al 3.00 26.98150 Al( 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 0.7211538), 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 0.5336538), 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 0.2163461), 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 0.2441860 0.2441860), 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: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 80, 16) NL pseudopotentials 0.03 Mb ( 40, 50) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 418) G-vector shells 0.00 Mb ( 144) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 80, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 50, 2, 16) The potential is recalculated from file : ./AlBi.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.4 secs Computing kpt #: 27 total cpu time spent up to now is 4.5 secs Computing kpt #: 28 total cpu time spent up to now is 4.6 secs Computing kpt #: 29 total cpu time spent up to now is 4.7 secs Computing kpt #: 30 total cpu time spent up to now is 4.8 secs Computing kpt #: 31 total cpu time spent up to now is 4.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.0 secs Computing kpt #: 33 total cpu time spent up to now is 5.1 secs Computing kpt #: 34 total cpu time spent up to now is 5.2 secs Computing kpt #: 35 total cpu time spent up to now is 5.3 secs Computing kpt #: 36 total cpu time spent up to now is 5.4 secs Computing kpt #: 37 total cpu time spent up to now is 5.5 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.8 secs Computing kpt #: 41 total cpu time spent up to now is 5.9 secs Computing kpt #: 42 total cpu time spent up to now is 6.0 secs Computing kpt #: 43 total cpu time spent up to now is 6.1 secs Computing kpt #: 44 total cpu time spent up to now is 6.2 secs Computing kpt #: 45 total cpu time spent up to now is 6.3 secs Computing kpt #: 46 total cpu time spent up to now is 6.3 secs Computing kpt #: 47 total cpu time spent up to now is 6.4 secs Computing kpt #: 48 total cpu time spent up to now is 6.5 secs Computing kpt #: 49 total cpu time spent up to now is 6.6 secs Computing kpt #: 50 total cpu time spent up to now is 6.7 secs Computing kpt #: 51 total cpu time spent up to now is 6.8 secs Computing kpt #: 52 total cpu time spent up to now is 6.9 secs Computing kpt #: 53 total cpu time spent up to now is 7.0 secs Computing kpt #: 54 total cpu time spent up to now is 7.1 secs Computing kpt #: 55 total cpu time spent up to now is 7.2 secs Computing kpt #: 56 total cpu time spent up to now is 7.3 secs Computing kpt #: 57 total cpu time spent up to now is 7.4 secs Computing kpt #: 58 total cpu time spent up to now is 7.5 secs Computing kpt #: 59 total cpu time spent up to now is 7.6 secs Computing kpt #: 60 total cpu time spent up to now is 7.7 secs Computing kpt #: 61 total cpu time spent up to now is 7.8 secs Computing kpt #: 62 total cpu time spent up to now is 7.9 secs Computing kpt #: 63 total cpu time spent up to now is 8.0 secs Computing kpt #: 64 total cpu time spent up to now is 8.1 secs Computing kpt #: 65 total cpu time spent up to now is 8.2 secs Computing kpt #: 66 total cpu time spent up to now is 8.3 secs Computing kpt #: 67 total cpu time spent up to now is 8.4 secs Computing kpt #: 68 total cpu time spent up to now is 8.5 secs Computing kpt #: 69 total cpu time spent up to now is 8.6 secs Computing kpt #: 70 total cpu time spent up to now is 8.7 secs Computing kpt #: 71 total cpu time spent up to now is 8.8 secs Computing kpt #: 72 total cpu time spent up to now is 8.9 secs Computing kpt #: 73 total cpu time spent up to now is 9.0 secs Computing kpt #: 74 total cpu time spent up to now is 9.1 secs Computing kpt #: 75 total cpu time spent up to now is 9.2 secs Computing kpt #: 76 total cpu time spent up to now is 9.3 secs Computing kpt #: 77 total cpu time spent up to now is 9.4 secs Computing kpt #: 78 total cpu time spent up to now is 9.5 secs Computing kpt #: 79 total cpu time spent up to now is 9.6 secs Computing kpt #: 80 total cpu time spent up to now is 9.6 secs Computing kpt #: 81 total cpu time spent up to now is 9.7 secs Computing kpt #: 82 total cpu time spent up to now is 9.8 secs Computing kpt #: 83 total cpu time spent up to now is 9.9 secs Computing kpt #: 84 total cpu time spent up to now is 10.0 secs Computing kpt #: 85 total cpu time spent up to now is 10.1 secs Computing kpt #: 86 total cpu time spent up to now is 10.2 secs Computing kpt #: 87 total cpu time spent up to now is 10.3 secs Computing kpt #: 88 total cpu time spent up to now is 10.4 secs Computing kpt #: 89 total cpu time spent up to now is 10.5 secs Computing kpt #: 90 total cpu time spent up to now is 10.7 secs Computing kpt #: 91 total cpu time spent up to now is 10.8 secs Computing kpt #: 92 total cpu time spent up to now is 10.9 secs Computing kpt #: 93 total cpu time spent up to now is 11.0 secs Computing kpt #: 94 total cpu time spent up to now is 11.1 secs Computing kpt #: 95 total cpu time spent up to now is 11.2 secs Computing kpt #: 96 total cpu time spent up to now is 11.3 secs Computing kpt #: 97 total cpu time spent up to now is 11.5 secs Computing kpt #: 98 total cpu time spent up to now is 11.6 secs Computing kpt #: 99 total cpu time spent up to now is 11.7 secs Computing kpt #: 100 total cpu time spent up to now is 11.8 secs Computing kpt #: 101 total cpu time spent up to now is 11.9 secs Computing kpt #: 102 total cpu time spent up to now is 12.0 secs Computing kpt #: 103 total cpu time spent up to now is 12.2 secs Computing kpt #: 104 total cpu time spent up to now is 12.3 secs Computing kpt #: 105 total cpu time spent up to now is 12.4 secs Computing kpt #: 106 total cpu time spent up to now is 12.5 secs Computing kpt #: 107 total cpu time spent up to now is 12.6 secs Computing kpt #: 108 total cpu time spent up to now is 12.7 secs Computing kpt #: 109 total cpu time spent up to now is 12.8 secs Computing kpt #: 110 total cpu time spent up to now is 12.9 secs Computing kpt #: 111 total cpu time spent up to now is 13.0 secs Computing kpt #: 112 total cpu time spent up to now is 13.1 secs Computing kpt #: 113 total cpu time spent up to now is 13.2 secs Computing kpt #: 114 total cpu time spent up to now is 13.3 secs Computing kpt #: 115 total cpu time spent up to now is 13.4 secs Computing kpt #: 116 total cpu time spent up to now is 13.4 secs Computing kpt #: 117 total cpu time spent up to now is 13.5 secs Computing kpt #: 118 total cpu time spent up to now is 13.6 secs Computing kpt #: 119 total cpu time spent up to now is 13.7 secs Computing kpt #: 120 total cpu time spent up to now is 13.8 secs Computing kpt #: 121 total cpu time spent up to now is 13.8 secs Computing kpt #: 122 total cpu time spent up to now is 13.9 secs Computing kpt #: 123 total cpu time spent up to now is 14.0 secs Computing kpt #: 124 total cpu time spent up to now is 14.1 secs Computing kpt #: 125 total cpu time spent up to now is 14.2 secs Computing kpt #: 126 total cpu time spent up to now is 14.2 secs Computing kpt #: 127 total cpu time spent up to now is 14.3 secs Computing kpt #: 128 total cpu time spent up to now is 14.4 secs Computing kpt #: 129 total cpu time spent up to now is 14.5 secs Computing kpt #: 130 total cpu time spent up to now is 14.6 secs Computing kpt #: 131 total cpu time spent up to now is 14.6 secs Computing kpt #: 132 total cpu time spent up to now is 14.7 secs Computing kpt #: 133 total cpu time spent up to now is 14.8 secs Computing kpt #: 134 total cpu time spent up to now is 14.9 secs Computing kpt #: 135 total cpu time spent up to now is 15.0 secs Computing kpt #: 136 total cpu time spent up to now is 15.0 secs Computing kpt #: 137 total cpu time spent up to now is 15.1 secs Computing kpt #: 138 total cpu time spent up to now is 15.2 secs Computing kpt #: 139 total cpu time spent up to now is 15.3 secs Computing kpt #: 140 total cpu time spent up to now is 15.4 secs Computing kpt #: 141 total cpu time spent up to now is 15.4 secs Computing kpt #: 142 total cpu time spent up to now is 15.5 secs Computing kpt #: 143 total cpu time spent up to now is 15.6 secs Computing kpt #: 144 total cpu time spent up to now is 15.7 secs Computing kpt #: 145 total cpu time spent up to now is 15.8 secs Computing kpt #: 146 total cpu time spent up to now is 15.8 secs Computing kpt #: 147 total cpu time spent up to now is 15.9 secs Computing kpt #: 148 total cpu time spent up to now is 16.0 secs Computing kpt #: 149 total cpu time spent up to now is 16.0 secs Computing kpt #: 150 total cpu time spent up to now is 16.1 secs Computing kpt #: 151 total cpu time spent up to now is 16.2 secs Computing kpt #: 152 total cpu time spent up to now is 16.3 secs Computing kpt #: 153 total cpu time spent up to now is 16.3 secs Computing kpt #: 154 total cpu time spent up to now is 16.4 secs Computing kpt #: 155 total cpu time spent up to now is 16.5 secs Computing kpt #: 156 total cpu time spent up to now is 16.6 secs Computing kpt #: 157 total cpu time spent up to now is 16.6 secs Computing kpt #: 158 total cpu time spent up to now is 16.7 secs Computing kpt #: 159 total cpu time spent up to now is 16.8 secs Computing kpt #: 160 total cpu time spent up to now is 16.9 secs Computing kpt #: 161 total cpu time spent up to now is 16.9 secs Computing kpt #: 162 total cpu time spent up to now is 17.0 secs Computing kpt #: 163 total cpu time spent up to now is 17.1 secs Computing kpt #: 164 total cpu time spent up to now is 17.2 secs Computing kpt #: 165 total cpu time spent up to now is 17.2 secs Computing kpt #: 166 total cpu time spent up to now is 17.3 secs Computing kpt #: 167 total cpu time spent up to now is 17.4 secs Computing kpt #: 168 total cpu time spent up to now is 17.5 secs Computing kpt #: 169 total cpu time spent up to now is 17.6 secs Computing kpt #: 170 total cpu time spent up to now is 17.7 secs Computing kpt #: 171 total cpu time spent up to now is 17.7 secs Computing kpt #: 172 total cpu time spent up to now is 17.8 secs Computing kpt #: 173 total cpu time spent up to now is 17.9 secs Computing kpt #: 174 total cpu time spent up to now is 18.0 secs Computing kpt #: 175 total cpu time spent up to now is 18.1 secs Computing kpt #: 176 total cpu time spent up to now is 18.2 secs Computing kpt #: 177 total cpu time spent up to now is 18.4 secs Computing kpt #: 178 total cpu time spent up to now is 18.5 secs Computing kpt #: 179 total cpu time spent up to now is 18.6 secs Computing kpt #: 180 total cpu time spent up to now is 18.7 secs Computing kpt #: 181 total cpu time spent up to now is 18.8 secs Computing kpt #: 182 total cpu time spent up to now is 18.9 secs Computing kpt #: 183 total cpu time spent up to now is 19.0 secs Computing kpt #: 184 total cpu time spent up to now is 19.1 secs Computing kpt #: 185 total cpu time spent up to now is 19.2 secs Computing kpt #: 186 total cpu time spent up to now is 19.3 secs Computing kpt #: 187 total cpu time spent up to now is 19.4 secs Computing kpt #: 188 total cpu time spent up to now is 19.5 secs Computing kpt #: 189 total cpu time spent up to now is 19.6 secs Computing kpt #: 190 total cpu time spent up to now is 19.7 secs Computing kpt #: 191 total cpu time spent up to now is 19.8 secs Computing kpt #: 192 total cpu time spent up to now is 19.9 secs Computing kpt #: 193 total cpu time spent up to now is 20.0 secs Computing kpt #: 194 total cpu time spent up to now is 20.1 secs Computing kpt #: 195 total cpu time spent up to now is 20.2 secs Computing kpt #: 196 total cpu time spent up to now is 20.3 secs Computing kpt #: 197 total cpu time spent up to now is 20.4 secs Computing kpt #: 198 total cpu time spent up to now is 20.5 secs Computing kpt #: 199 total cpu time spent up to now is 20.6 secs Computing kpt #: 200 total cpu time spent up to now is 20.7 secs Computing kpt #: 201 total cpu time spent up to now is 20.8 secs Computing kpt #: 202 total cpu time spent up to now is 20.9 secs Computing kpt #: 203 total cpu time spent up to now is 21.1 secs Computing kpt #: 204 total cpu time spent up to now is 21.2 secs Computing kpt #: 205 total cpu time spent up to now is 21.3 secs Computing kpt #: 206 total cpu time spent up to now is 21.4 secs Computing kpt #: 207 total cpu time spent up to now is 21.5 secs Computing kpt #: 208 total cpu time spent up to now is 21.6 secs Computing kpt #: 209 total cpu time spent up to now is 21.7 secs Computing kpt #: 210 total cpu time spent up to now is 21.8 secs Computing kpt #: 211 total cpu time spent up to now is 21.9 secs Computing kpt #: 212 total cpu time spent up to now is 22.0 secs Computing kpt #: 213 total cpu time spent up to now is 22.1 secs Computing kpt #: 214 total cpu time spent up to now is 22.2 secs Computing kpt #: 215 total cpu time spent up to now is 22.3 secs Computing kpt #: 216 total cpu time spent up to now is 22.4 secs Computing kpt #: 217 total cpu time spent up to now is 22.5 secs Computing kpt #: 218 total cpu time spent up to now is 22.7 secs Computing kpt #: 219 total cpu time spent up to now is 22.8 secs Computing kpt #: 220 total cpu time spent up to now is 22.9 secs Computing kpt #: 221 total cpu time spent up to now is 23.0 secs Computing kpt #: 222 total cpu time spent up to now is 23.1 secs Computing kpt #: 223 total cpu time spent up to now is 23.2 secs Computing kpt #: 224 total cpu time spent up to now is 23.3 secs Computing kpt #: 225 total cpu time spent up to now is 23.4 secs Computing kpt #: 226 total cpu time spent up to now is 23.6 secs Computing kpt #: 227 total cpu time spent up to now is 23.7 secs Computing kpt #: 228 total cpu time spent up to now is 23.8 secs Computing kpt #: 229 total cpu time spent up to now is 23.9 secs Computing kpt #: 230 total cpu time spent up to now is 24.0 secs Computing kpt #: 231 total cpu time spent up to now is 24.1 secs Computing kpt #: 232 total cpu time spent up to now is 24.2 secs Computing kpt #: 233 total cpu time spent up to now is 24.3 secs Computing kpt #: 234 total cpu time spent up to now is 24.4 secs Computing kpt #: 235 total cpu time spent up to now is 24.5 secs Computing kpt #: 236 total cpu time spent up to now is 24.6 secs Computing kpt #: 237 total cpu time spent up to now is 24.7 secs Computing kpt #: 238 total cpu time spent up to now is 24.8 secs Computing kpt #: 239 total cpu time spent up to now is 24.8 secs Computing kpt #: 240 total cpu time spent up to now is 24.9 secs Computing kpt #: 241 total cpu time spent up to now is 25.0 secs Computing kpt #: 242 total cpu time spent up to now is 25.1 secs Computing kpt #: 243 total cpu time spent up to now is 25.2 secs Computing kpt #: 244 total cpu time spent up to now is 25.2 secs Computing kpt #: 245 total cpu time spent up to now is 25.3 secs Computing kpt #: 246 total cpu time spent up to now is 25.4 secs Computing kpt #: 247 total cpu time spent up to now is 25.5 secs Computing kpt #: 248 total cpu time spent up to now is 25.6 secs Computing kpt #: 249 total cpu time spent up to now is 25.7 secs Computing kpt #: 250 total cpu time spent up to now is 25.8 secs Computing kpt #: 251 total cpu time spent up to now is 25.9 secs Computing kpt #: 252 total cpu time spent up to now is 26.0 secs Computing kpt #: 253 total cpu time spent up to now is 26.1 secs Computing kpt #: 254 total cpu time spent up to now is 26.2 secs Computing kpt #: 255 total cpu time spent up to now is 26.3 secs Computing kpt #: 256 total cpu time spent up to now is 26.4 secs Computing kpt #: 257 total cpu time spent up to now is 26.5 secs Computing kpt #: 258 total cpu time spent up to now is 26.6 secs Computing kpt #: 259 total cpu time spent up to now is 26.7 secs Computing kpt #: 260 total cpu time spent up to now is 26.9 secs Computing kpt #: 261 total cpu time spent up to now is 27.0 secs Computing kpt #: 262 total cpu time spent up to now is 27.1 secs Computing kpt #: 263 total cpu time spent up to now is 27.2 secs Computing kpt #: 264 total cpu time spent up to now is 27.3 secs Computing kpt #: 265 total cpu time spent up to now is 27.4 secs Computing kpt #: 266 total cpu time spent up to now is 27.6 secs Computing kpt #: 267 total cpu time spent up to now is 27.7 secs Computing kpt #: 268 total cpu time spent up to now is 27.8 secs Computing kpt #: 269 total cpu time spent up to now is 27.9 secs Computing kpt #: 270 total cpu time spent up to now is 28.0 secs Computing kpt #: 271 total cpu time spent up to now is 28.1 secs Computing kpt #: 272 total cpu time spent up to now is 28.2 secs Computing kpt #: 273 total cpu time spent up to now is 28.3 secs Computing kpt #: 274 total cpu time spent up to now is 28.4 secs Computing kpt #: 275 total cpu time spent up to now is 28.5 secs Computing kpt #: 276 total cpu time spent up to now is 28.6 secs Computing kpt #: 277 total cpu time spent up to now is 28.7 secs Computing kpt #: 278 total cpu time spent up to now is 28.8 secs Computing kpt #: 279 total cpu time spent up to now is 28.9 secs Computing kpt #: 280 total cpu time spent up to now is 29.0 secs Computing kpt #: 281 total cpu time spent up to now is 29.1 secs Computing kpt #: 282 total cpu time spent up to now is 29.2 secs Computing kpt #: 283 total cpu time spent up to now is 29.3 secs Computing kpt #: 284 total cpu time spent up to now is 29.4 secs Computing kpt #: 285 total cpu time spent up to now is 29.5 secs Computing kpt #: 286 total cpu time spent up to now is 29.6 secs Computing kpt #: 287 total cpu time spent up to now is 29.7 secs Computing kpt #: 288 total cpu time spent up to now is 29.8 secs Computing kpt #: 289 total cpu time spent up to now is 29.9 secs Computing kpt #: 290 total cpu time spent up to now is 30.0 secs Computing kpt #: 291 total cpu time spent up to now is 30.1 secs Computing kpt #: 292 total cpu time spent up to now is 30.2 secs Computing kpt #: 293 total cpu time spent up to now is 30.4 secs Computing kpt #: 294 total cpu time spent up to now is 30.5 secs Computing kpt #: 295 total cpu time spent up to now is 30.6 secs Computing kpt #: 296 total cpu time spent up to now is 30.7 secs Computing kpt #: 297 total cpu time spent up to now is 30.8 secs Computing kpt #: 298 total cpu time spent up to now is 30.9 secs Computing kpt #: 299 total cpu time spent up to now is 31.0 secs Computing kpt #: 300 total cpu time spent up to now is 31.1 secs Computing kpt #: 301 total cpu time spent up to now is 31.2 secs Computing kpt #: 302 total cpu time spent up to now is 31.3 secs Computing kpt #: 303 total cpu time spent up to now is 31.4 secs Computing kpt #: 304 total cpu time spent up to now is 31.5 secs Computing kpt #: 305 total cpu time spent up to now is 31.6 secs Computing kpt #: 306 total cpu time spent up to now is 31.7 secs Computing kpt #: 307 total cpu time spent up to now is 31.8 secs Computing kpt #: 308 total cpu time spent up to now is 32.0 secs Computing kpt #: 309 total cpu time spent up to now is 32.1 secs Computing kpt #: 310 total cpu time spent up to now is 32.2 secs Computing kpt #: 311 total cpu time spent up to now is 32.3 secs Computing kpt #: 312 total cpu time spent up to now is 32.4 secs Computing kpt #: 313 total cpu time spent up to now is 32.5 secs Computing kpt #: 314 total cpu time spent up to now is 32.6 secs Computing kpt #: 315 total cpu time spent up to now is 32.7 secs Computing kpt #: 316 total cpu time spent up to now is 32.8 secs Computing kpt #: 317 total cpu time spent up to now is 32.9 secs Computing kpt #: 318 total cpu time spent up to now is 33.0 secs Computing kpt #: 319 total cpu time spent up to now is 33.1 secs Computing kpt #: 320 total cpu time spent up to now is 33.2 secs Computing kpt #: 321 total cpu time spent up to now is 33.3 secs Computing kpt #: 322 total cpu time spent up to now is 33.4 secs Computing kpt #: 323 total cpu time spent up to now is 33.5 secs Computing kpt #: 324 total cpu time spent up to now is 33.6 secs Computing kpt #: 325 total cpu time spent up to now is 33.7 secs Computing kpt #: 326 total cpu time spent up to now is 33.8 secs Computing kpt #: 327 total cpu time spent up to now is 33.9 secs Computing kpt #: 328 total cpu time spent up to now is 34.0 secs ethr = 1.25E-10, avg # of iterations = 25.0 total cpu time spent up to now is 34.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.6033 -7.6033 2.3773 2.3773 3.3598 3.3598 4.4324 4.4324 4.4324 4.4324 6.6725 6.6725 6.7990 6.7990 6.7990 6.7990 k = 0.0102-0.0059 0.0083 ( 1243 PWs) bands (ev): -7.6023 -7.6023 2.3687 2.3687 3.3514 3.3514 4.4268 4.4268 4.4462 4.4462 6.6725 6.6725 6.7982 6.7982 6.8074 6.8074 k = 0.0204-0.0118 0.0167 ( 1243 PWs) bands (ev): -7.5994 -7.5994 2.3433 2.3433 3.3273 3.3273 4.4099 4.4099 4.4858 4.4858 6.6707 6.6707 6.7985 6.7985 6.8317 6.8317 k = 0.0306-0.0177 0.0250 ( 1243 PWs) bands (ev): -7.5946 -7.5946 2.3017 2.3017 3.2906 3.2906 4.3826 4.3826 4.5476 4.5476 6.6620 6.6620 6.8058 6.8058 6.8706 6.8706 k = 0.0408-0.0236 0.0333 ( 1243 PWs) bands (ev): -7.5879 -7.5879 2.2455 2.2455 3.2450 3.2450 4.3456 4.3456 4.6269 4.6269 6.6416 6.6416 6.8261 6.8261 6.9224 6.9224 k = 0.0510-0.0295 0.0417 ( 1243 PWs) bands (ev): -7.5792 -7.5792 2.1762 2.1762 3.1932 3.1932 4.3002 4.3002 4.7192 4.7192 6.6094 6.6094 6.8605 6.8605 6.9858 6.9858 k = 0.0612-0.0353 0.0500 ( 1243 PWs) bands (ev): -7.5687 -7.5687 2.0957 2.0957 3.1375 3.1375 4.2476 4.2476 4.8211 4.8211 6.5676 6.5676 6.9073 6.9073 7.0592 7.0592 k = 0.0714-0.0412 0.0583 ( 1243 PWs) bands (ev): -7.5563 -7.5563 2.0058 2.0058 3.0790 3.0790 4.1889 4.1889 4.9296 4.9296 6.5186 6.5186 6.9646 6.9646 7.1415 7.1415 k = 0.0816-0.0471 0.0667 ( 1251 PWs) bands (ev): -7.5421 -7.5421 1.9083 1.9083 3.0185 3.0185 4.1254 4.1254 5.0424 5.0424 6.4643 6.4643 7.0310 7.0310 7.2316 7.2316 k = 0.0918-0.0530 0.0750 ( 1255 PWs) bands (ev): -7.5261 -7.5261 1.8047 1.8047 2.9566 2.9566 4.0580 4.0580 5.1577 5.1577 6.4061 6.4061 7.1052 7.1052 7.3284 7.3284 k = 0.1020-0.0589 0.0833 ( 1255 PWs) bands (ev): -7.5082 -7.5082 1.6962 1.6962 2.8935 2.8935 3.9877 3.9877 5.2736 5.2736 6.3452 6.3452 7.1864 7.1864 7.4311 7.4311 k = 0.1122-0.0648 0.0916 ( 1251 PWs) bands (ev): -7.4884 -7.4884 1.5842 1.5842 2.8296 2.8296 3.9151 3.9151 5.3887 5.3887 6.2829 6.2829 7.2737 7.2737 7.5389 7.5389 k = 0.1224-0.0707 0.1000 ( 1259 PWs) bands (ev): -7.4671 -7.4671 1.4693 1.4693 2.7649 2.7649 3.8411 3.8411 5.5010 5.5010 6.2202 6.2202 7.3661 7.3661 7.6512 7.6512 k = 0.1327-0.0766 0.1083 ( 1259 PWs) bands (ev): -7.4440 -7.4440 1.3525 1.3525 2.6998 2.6998 3.7662 3.7662 5.6082 5.6082 6.1590 6.1590 7.4630 7.4630 7.7674 7.7674 k = 0.1429-0.0825 0.1166 ( 1267 PWs) bands (ev): -7.4193 -7.4193 1.2342 1.2342 2.6344 2.6344 3.6908 3.6908 5.7062 5.7062 6.1022 6.1022 7.5634 7.5634 7.8869 7.8869 k = 0.1531-0.0884 0.1250 ( 1259 PWs) bands (ev): -7.3928 -7.3928 1.1152 1.1152 2.5691 2.5691 3.6155 3.6155 5.7862 5.7862 6.0581 6.0581 7.6665 7.6665 8.0094 8.0094 k = 0.1633-0.0943 0.1333 ( 1267 PWs) bands (ev): -7.3650 -7.3650 0.9957 0.9957 2.5039 2.5039 3.5404 3.5404 5.8261 5.8261 6.0471 6.0471 7.7716 7.7716 8.1345 8.1345 k = 0.1735-0.1002 0.1416 ( 1267 PWs) bands (ev): -7.3355 -7.3355 0.8762 0.8762 2.4392 2.4392 3.4660 3.4660 5.8118 5.8118 6.0824 6.0824 7.8777 7.8777 8.2619 8.2619 k = 0.1837-0.1060 0.1500 ( 1263 PWs) bands (ev): -7.3046 -7.3046 0.7570 0.7570 2.3750 2.3750 3.3925 3.3925 5.7678 5.7678 6.1381 6.1381 7.9840 7.9840 8.3912 8.3912 k = 0.1939-0.1119 0.1583 ( 1255 PWs) bands (ev): -7.2722 -7.2722 0.6383 0.6383 2.3116 2.3116 3.3202 3.3202 5.7141 5.7141 6.1928 6.1928 8.0897 8.0897 8.5224 8.5224 k = 0.2041-0.1178 0.1666 ( 1263 PWs) bands (ev): -7.2387 -7.2387 0.5204 0.5204 2.2491 2.2491 3.2491 3.2491 5.6577 5.6577 6.2383 6.2383 8.1944 8.1944 8.6550 8.6550 k = 0.2143-0.1237 0.1750 ( 1259 PWs) bands (ev): -7.2039 -7.2039 0.4035 0.4035 2.1877 2.1877 3.1796 3.1796 5.6009 5.6009 6.2716 6.2716 8.2976 8.2976 8.7889 8.7889 k = 0.2245-0.1296 0.1833 ( 1259 PWs) bands (ev): -7.1679 -7.1679 0.2878 0.2878 2.1275 2.1275 3.1116 3.1116 5.5449 5.5449 6.2911 6.2911 8.3997 8.3997 8.9241 8.9241 k = 0.2347-0.1355 0.1916 ( 1259 PWs) bands (ev): -7.1309 -7.1309 0.1736 0.1736 2.0687 2.0687 3.0455 3.0455 5.4902 5.4902 6.2967 6.2967 8.5012 8.5012 9.0602 9.0602 k = 0.2449-0.1414 0.2000 ( 1279 PWs) bands (ev): -7.0933 -7.0933 0.0608 0.0608 2.0114 2.0114 2.9812 2.9812 5.4373 5.4373 6.2888 6.2888 8.6030 8.6030 9.1972 9.1972 k = 0.2551-0.1473 0.2083 ( 1275 PWs) bands (ev): -7.0545 -7.0545 -0.0501 -0.0501 1.9556 1.9556 2.9188 2.9188 5.3863 5.3863 6.2687 6.2687 8.7060 8.7060 9.3350 9.3350 k = 0.2653-0.1532 0.2166 ( 1267 PWs) bands (ev): -7.0150 -7.0150 -0.1590 -0.1590 1.9016 1.9016 2.8586 2.8586 5.3375 5.3375 6.2379 6.2379 8.8109 8.8109 9.4735 9.4735 k = 0.2755-0.1591 0.2250 ( 1267 PWs) bands (ev): -6.9750 -6.9750 -0.2658 -0.2658 1.8493 1.8493 2.8004 2.8004 5.2909 5.2909 6.1980 6.1980 8.9183 8.9183 9.6124 9.6124 k = 0.2857-0.1650 0.2333 ( 1267 PWs) bands (ev): -6.9346 -6.9346 -0.3703 -0.3703 1.7989 1.7989 2.7445 2.7445 5.2467 5.2467 6.1509 6.1509 9.0282 9.0282 9.7518 9.7518 k = 0.2959-0.1708 0.2416 ( 1267 PWs) bands (ev): -6.8939 -6.8939 -0.4723 -0.4723 1.7504 1.7504 2.6909 2.6909 5.2050 5.2050 6.0982 6.0982 9.1406 9.1406 9.8915 9.8915 k = 0.3061-0.1767 0.2499 ( 1266 PWs) bands (ev): -6.8530 -6.8530 -0.5716 -0.5716 1.7039 1.7039 2.6396 2.6396 5.1658 5.1658 6.0413 6.0413 9.2553 9.2553 10.0314 10.0314 k = 0.3163-0.1826 0.2583 ( 1266 PWs) bands (ev): -6.8122 -6.8122 -0.6679 -0.6679 1.6595 1.6595 2.5907 2.5907 5.1292 5.1292 5.9817 5.9817 9.3717 9.3717 10.1714 10.1714 k = 0.3265-0.1885 0.2666 ( 1266 PWs) bands (ev): -6.7717 -6.7717 -0.7612 -0.7612 1.6172 1.6172 2.5442 2.5442 5.0952 5.0952 5.9205 5.9205 9.4894 9.4894 10.3113 10.3113 k = 0.3367-0.1944 0.2749 ( 1258 PWs) bands (ev): -6.7315 -6.7315 -0.8511 -0.8511 1.5770 1.5770 2.5001 2.5001 5.0639 5.0639 5.8586 5.8586 9.6080 9.6080 10.4510 10.4510 k = 0.3469-0.2003 0.2833 ( 1258 PWs) bands (ev): -6.6921 -6.6921 -0.9374 -0.9374 1.5392 1.5392 2.4586 2.4586 5.0354 5.0354 5.7968 5.7968 9.7268 9.7268 10.5902 10.5902 k = 0.3571-0.2062 0.2916 ( 1258 PWs) bands (ev): -6.6535 -6.6535 -1.0199 -1.0199 1.5035 1.5035 2.4196 2.4196 5.0095 5.0095 5.7359 5.7359 9.8453 9.8453 10.7289 10.7289 k = 0.3673-0.2121 0.2999 ( 1254 PWs) bands (ev): -6.6160 -6.6160 -1.0984 -1.0984 1.4702 1.4702 2.3832 2.3832 4.9864 4.9864 5.6764 5.6764 9.9629 9.9629 10.8666 10.8666 k = 0.3776-0.2180 0.3083 ( 1250 PWs) bands (ev): -6.5799 -6.5799 -1.1725 -1.1725 1.4392 1.4392 2.3494 2.3494 4.9661 4.9661 5.6188 5.6188 10.0789 10.0789 11.0031 11.0031 k = 0.3878-0.2239 0.3166 ( 1250 PWs) bands (ev): -6.5454 -6.5454 -1.2420 -1.2420 1.4106 1.4106 2.3182 2.3182 4.9484 4.9484 5.5636 5.5636 10.1926 10.1926 11.1378 11.1378 k = 0.3980-0.2298 0.3249 ( 1246 PWs) bands (ev): -6.5127 -6.5127 -1.3067 -1.3067 1.3844 1.3844 2.2896 2.2896 4.9334 4.9334 5.5112 5.5112 10.3033 10.3033 11.2703 11.2703 k = 0.4082-0.2357 0.3333 ( 1254 PWs) bands (ev): -6.4823 -6.4823 -1.3662 -1.3662 1.3606 1.3606 2.2638 2.2638 4.9209 4.9209 5.4620 5.4620 10.4098 10.4098 11.3997 11.3997 k = 0.4184-0.2415 0.3416 ( 1254 PWs) bands (ev): -6.4541 -6.4541 -1.4204 -1.4204 1.3392 1.3392 2.2405 2.2405 4.9109 4.9109 5.4162 5.4162 10.5112 10.5112 11.5251 11.5251 k = 0.4286-0.2474 0.3499 ( 1254 PWs) bands (ev): -6.4286 -6.4286 -1.4689 -1.4689 1.3204 1.3204 2.2200 2.2200 4.9032 4.9032 5.3743 5.3743 10.6063 10.6063 11.6453 11.6453 k = 0.4388-0.2533 0.3583 ( 1254 PWs) bands (ev): -6.4059 -6.4059 -1.5115 -1.5115 1.3040 1.3040 2.2022 2.2022 4.8976 4.8976 5.3366 5.3366 10.6937 10.6937 11.7585 11.7585 k = 0.4490-0.2592 0.3666 ( 1242 PWs) bands (ev): -6.3860 -6.3860 -1.5480 -1.5480 1.2901 1.2901 2.1872 2.1872 4.8938 4.8938 5.3035 5.3035 10.7718 10.7718 11.8627 11.8627 k = 0.4592-0.2651 0.3749 ( 1242 PWs) bands (ev): -6.3697 -6.3697 -1.5782 -1.5782 1.2787 1.2787 2.1748 2.1748 4.8916 4.8916 5.2755 5.2755 10.8389 10.8389 11.9551 11.9551 k = 0.4694-0.2710 0.3833 ( 1242 PWs) bands (ev): -6.3568 -6.3568 -1.6018 -1.6018 1.2698 1.2698 2.1652 2.1652 4.8904 4.8904 5.2530 5.2530 10.8934 10.8934 12.0326 12.0326 k = 0.4796-0.2769 0.3916 ( 1238 PWs) bands (ev): -6.3474 -6.3474 -1.6188 -1.6188 1.2635 1.2635 2.1583 2.1583 4.8901 4.8901 5.2365 5.2365 10.9338 10.9338 12.0916 12.0916 k = 0.4898-0.2828 0.3999 ( 1234 PWs) bands (ev): -6.3417 -6.3417 -1.6291 -1.6291 1.2597 1.2597 2.1542 2.1542 4.8900 4.8900 5.2263 5.2263 10.9585 10.9585 12.1287 12.1287 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -6.3398 -6.3398 -1.6325 -1.6325 1.2584 1.2584 2.1528 2.1528 4.8900 4.8900 5.2229 5.2229 10.9669 10.9669 12.1413 12.1413 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -6.3398 -6.3398 -1.6325 -1.6325 1.2584 1.2584 2.1528 2.1528 4.8900 4.8900 5.2229 5.2229 10.9669 10.9669 12.1413 12.1413 k = 0.5000-0.2771 0.4164 ( 1234 PWs) bands (ev): -6.3398 -6.3397 -1.6425 -1.6212 1.2275 1.2847 2.1493 2.1496 4.8955 4.8959 5.2088 5.2506 10.9393 10.9783 12.1195 12.1270 k = 0.5000-0.2656 0.4246 ( 1240 PWs) bands (ev): -6.3398 -6.3397 -1.6511 -1.6086 1.1922 1.3063 2.1390 2.1399 4.9127 4.9127 5.2088 5.2911 10.8960 10.9729 12.0635 12.0805 k = 0.5000-0.2540 0.4327 ( 1240 PWs) bands (ev): -6.3396 -6.3394 -1.6585 -1.5946 1.1528 1.3233 2.1222 2.1241 4.9395 4.9416 5.2234 5.3437 10.8372 10.9496 11.9789 12.0102 k = 0.5000-0.2425 0.4409 ( 1244 PWs) bands (ev): -6.3394 -6.3392 -1.6646 -1.5793 1.1097 1.3356 2.0994 2.1029 4.9758 4.9819 5.2528 5.4077 10.7632 10.9072 11.8719 11.9242 k = 0.5000-0.2309 0.4491 ( 1244 PWs) bands (ev): -6.3391 -6.3388 -1.6696 -1.5626 1.0633 1.3437 2.0711 2.0768 5.0207 5.0335 5.2969 5.4822 10.6746 10.8445 11.7470 11.8286 k = 0.5000-0.2194 0.4572 ( 1252 PWs) bands (ev): -6.3388 -6.3385 -1.6734 -1.5447 1.0140 1.3478 2.0381 2.0469 5.0737 5.0955 5.3550 5.5665 10.5720 10.7612 11.6077 11.7260 k = 0.5000-0.2078 0.4654 ( 1248 PWs) bands (ev): -6.3383 -6.3379 -1.6762 -1.5256 0.9625 1.3483 2.0011 2.0138 5.1347 5.1676 5.4262 5.6600 10.4568 10.6579 11.4565 11.6158 k = 0.5000-0.1963 0.4736 ( 1248 PWs) bands (ev): -6.3377 -6.3373 -1.6780 -1.5054 0.9091 1.3458 1.9609 1.9785 5.2034 5.2491 5.5095 5.7619 10.3302 10.5364 11.2953 11.4947 k = 0.5000-0.1848 0.4817 ( 1250 PWs) bands (ev): -6.3372 -6.3367 -1.6788 -1.4840 0.8544 1.3408 1.9182 1.9417 5.2796 5.3393 5.6034 5.8717 10.1938 10.3994 11.1260 11.3596 k = 0.5000-0.1732 0.4899 ( 1250 PWs) bands (ev): -6.3366 -6.3360 -1.6789 -1.4618 0.7989 1.3338 1.8739 1.9041 5.3632 5.4376 5.7070 5.9887 10.0492 10.2498 10.9503 11.2090 k = 0.5000-0.1617 0.4981 ( 1246 PWs) bands (ev): -6.3358 -6.3353 -1.6783 -1.4387 0.7431 1.3254 1.8285 1.8665 5.4539 5.5435 5.8190 6.1124 9.8979 10.0902 10.7695 11.0443 k = 0.5000-0.1501 0.5062 ( 1242 PWs) bands (ev): -6.3351 -6.3345 -1.6770 -1.4150 0.6876 1.3162 1.7827 1.8294 5.5514 5.6563 5.9384 6.2423 9.7415 9.9230 10.5849 10.8682 k = 0.5000-0.1386 0.5144 ( 1242 PWs) bands (ev): -6.3344 -6.3338 -1.6753 -1.3909 0.6328 1.3065 1.7372 1.7934 5.6551 5.7757 6.0645 6.3781 9.5812 9.7502 10.3977 10.6838 k = 0.5000-0.1270 0.5226 ( 1238 PWs) bands (ev): -6.3337 -6.3330 -1.6731 -1.3666 0.5793 1.2970 1.6925 1.7588 5.7646 5.9011 6.1962 6.5192 9.4183 9.5733 10.2089 10.4938 k = 0.5000-0.1155 0.5307 ( 1242 PWs) bands (ev): -6.3331 -6.3324 -1.6706 -1.3423 0.5275 1.2880 1.6489 1.7262 5.8793 6.0322 6.3330 6.6653 9.2542 9.3935 10.0193 10.3004 k = 0.5000-0.1039 0.5389 ( 1246 PWs) bands (ev): -6.3326 -6.3318 -1.6680 -1.3184 0.4782 1.2800 1.6071 1.6958 5.9984 6.1686 6.4738 6.8160 9.0900 9.2119 9.8299 10.1051 k = 0.5000-0.0924 0.5471 ( 1246 PWs) bands (ev): -6.3320 -6.3312 -1.6653 -1.2952 0.4317 1.2732 1.5673 1.6679 6.1212 6.3098 6.6178 6.9711 8.9270 9.0294 9.6414 9.9090 k = 0.5000-0.0808 0.5552 ( 1240 PWs) bands (ev): -6.3313 -6.3305 -1.6626 -1.2732 0.3887 1.2680 1.5300 1.6427 6.2467 6.4557 6.7638 7.1301 8.7669 8.8465 9.4547 9.7130 k = 0.5000-0.0693 0.5634 ( 1232 PWs) bands (ev): -6.3307 -6.3299 -1.6601 -1.2528 0.3497 1.2645 1.4955 1.6206 6.3736 6.6058 6.9104 7.2927 8.6118 8.6640 9.2710 9.5178 k = 0.5000-0.0577 0.5715 ( 1234 PWs) bands (ev): -6.3303 -6.3295 -1.6578 -1.2343 0.3154 1.2628 1.4643 1.6015 6.4999 6.7597 7.0548 7.4585 8.4648 8.4823 9.0915 9.3242 k = 0.5000-0.0462 0.5797 ( 1234 PWs) bands (ev): -6.3300 -6.3291 -1.6558 -1.2184 0.2864 1.2629 1.4367 1.5858 6.6227 6.9172 7.1932 7.6266 8.3022 8.3308 8.9185 9.1329 k = 0.5000-0.0346 0.5879 ( 1234 PWs) bands (ev): -6.3297 -6.3288 -1.6541 -1.2055 0.2632 1.2644 1.4135 1.5735 6.7374 7.0777 7.3182 7.7954 8.1248 8.2181 8.7559 8.9451 k = 0.5000-0.0231 0.5960 ( 1232 PWs) bands (ev): -6.3294 -6.3285 -1.6529 -1.1959 0.2462 1.2668 1.3954 1.5646 6.8361 7.2401 7.4177 7.9292 7.9843 8.1393 8.6111 8.7638 k = 0.5000-0.0115 0.6042 ( 1232 PWs) bands (ev): -6.3293 -6.3284 -1.6521 -1.1900 0.2358 1.2690 1.3837 1.5592 6.9060 7.4002 7.4780 7.7775 8.1041 8.1251 8.5007 8.5991 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -6.3293 -6.3284 -1.6519 -1.1880 0.2323 1.2699 1.3796 1.5574 6.9320 7.4967 7.5100 7.6657 8.0990 8.2114 8.4561 8.5097 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -6.3293 -6.3284 -1.6519 -1.1880 0.2323 1.2699 1.3796 1.5574 6.9320 7.4967 7.5100 7.6657 8.0990 8.2114 8.4561 8.5097 k = 0.4931 0.0120 0.6124 ( 1232 PWs) bands (ev): -6.3297 -6.3288 -1.6517 -1.1886 0.2335 1.2712 1.3775 1.5648 6.9123 7.4422 7.4861 7.7318 8.0853 8.1920 8.4810 8.5593 k = 0.4861 0.0241 0.6124 ( 1232 PWs) bands (ev): -6.3308 -6.3299 -1.6511 -1.1903 0.2366 1.2729 1.3745 1.5858 6.8497 7.3238 7.4605 7.8437 8.0542 8.1794 8.5450 8.6626 k = 0.4792 0.0361 0.6124 ( 1234 PWs) bands (ev): -6.3325 -6.3316 -1.6503 -1.1932 0.2409 1.2708 1.3779 1.6176 6.7482 7.1860 7.4347 7.9584 8.0256 8.1979 8.6334 8.7837 k = 0.4722 0.0481 0.6124 ( 1233 PWs) bands (ev): -6.3347 -6.3338 -1.6495 -1.1972 0.2458 1.2617 1.3932 1.6573 6.6201 7.0330 7.4145 7.9774 8.0977 8.2447 8.7365 8.9125 k = 0.4653 0.0601 0.6124 ( 1236 PWs) bands (ev): -6.3373 -6.3365 -1.6487 -1.2020 0.2508 1.2469 1.4207 1.7029 6.4779 6.8707 7.3989 7.9484 8.2216 8.3133 8.8491 9.0456 k = 0.4583 0.0722 0.6124 ( 1236 PWs) bands (ev): -6.3401 -6.3394 -1.6479 -1.2075 0.2553 1.2294 1.4582 1.7529 6.3301 6.7046 7.3857 7.9197 8.3478 8.3981 8.9678 9.1811 k = 0.4514 0.0842 0.6124 ( 1236 PWs) bands (ev): -6.3431 -6.3424 -1.6473 -1.2134 0.2592 1.2110 1.5036 1.8058 6.1823 6.5387 7.3735 7.8930 8.4700 8.4983 9.0907 9.3182 k = 0.4444 0.0962 0.6124 ( 1243 PWs) bands (ev): -6.3463 -6.3456 -1.6468 -1.2197 0.2623 1.1930 1.5554 1.8604 6.0382 6.3758 7.3621 7.8686 8.5811 8.6170 9.2160 9.4558 k = 0.4375 0.1083 0.6124 ( 1251 PWs) bands (ev): -6.3495 -6.3489 -1.6465 -1.2260 0.2645 1.1758 1.6120 1.9153 5.9007 6.2181 7.3512 7.8466 8.6889 8.7430 9.3426 9.5929 k = 0.4306 0.1203 0.6124 ( 1251 PWs) bands (ev): -6.3525 -6.3518 -1.6462 -1.2322 0.2660 1.1600 1.6721 1.9692 5.7722 6.0673 7.3410 7.8269 8.7977 8.8690 9.4690 9.7282 k = 0.4236 0.1323 0.6124 ( 1251 PWs) bands (ev): -6.3553 -6.3547 -1.6461 -1.2380 0.2668 1.1457 1.7339 2.0205 5.6550 5.9251 7.3316 7.8095 8.9068 8.9926 9.5939 9.8596 k = 0.4167 0.1443 0.6124 ( 1242 PWs) bands (ev): -6.3577 -6.3571 -1.6461 -1.2434 0.2671 1.1331 1.7955 2.0677 5.5512 5.7932 7.3233 7.7945 9.0145 9.1120 9.7154 9.9840 k = 0.4097 0.1564 0.6124 ( 1248 PWs) bands (ev): -6.3600 -6.3594 -1.6462 -1.2482 0.2670 1.1223 1.8550 2.1091 5.4629 5.6731 7.3159 7.7818 9.1182 9.2251 9.8315 10.0961 k = 0.4028 0.1684 0.6124 ( 1246 PWs) bands (ev): -6.3619 -6.3613 -1.6463 -1.2523 0.2667 1.1134 1.9100 2.1434 5.3921 5.5667 7.3098 7.7715 9.2149 9.3290 9.9392 10.1871 k = 0.3958 0.1804 0.6124 ( 1244 PWs) bands (ev): -6.3634 -6.3628 -1.6464 -1.2556 0.2664 1.1064 1.9579 2.1696 5.3407 5.4759 7.3050 7.7634 9.3000 9.4201 10.0350 10.2452 k = 0.3889 0.1925 0.6124 ( 1244 PWs) bands (ev): -6.3645 -6.3640 -1.6465 -1.2580 0.2660 1.1014 1.9956 2.1875 5.3100 5.4023 7.3015 7.7577 9.3679 9.4934 10.1150 10.2636 k = 0.3819 0.2045 0.6124 ( 1248 PWs) bands (ev): -6.3652 -6.3647 -1.6465 -1.2595 0.2658 1.0984 2.0200 2.1976 5.3008 5.3477 7.2994 7.7542 9.4121 9.5422 10.1763 10.2510 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3125 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3125 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.3678 0.2123 0.6006 ( 1246 PWs) bands (ev): -6.3730 -6.3726 -1.6375 -1.2327 0.2253 1.0765 2.0590 2.2314 5.3437 5.3471 7.4989 7.9743 9.3316 9.4454 10.0947 10.1026 k = 0.3606 0.2082 0.5888 ( 1238 PWs) bands (ev): -6.3819 -6.3815 -1.6269 -1.2058 0.1922 1.0605 2.0921 2.2645 5.3734 5.3826 7.6957 8.1962 9.2411 9.3348 9.9760 9.9845 k = 0.3534 0.2040 0.5770 ( 1242 PWs) bands (ev): -6.3923 -6.3920 -1.6146 -1.1793 0.1670 1.0497 2.1275 2.3000 5.4036 5.4190 7.8844 8.4147 9.1579 9.2309 9.8610 9.8726 k = 0.3462 0.1999 0.5653 ( 1234 PWs) bands (ev): -6.4041 -6.4039 -1.6003 -1.1534 0.1500 1.0446 2.1651 2.3376 5.4340 5.4562 8.0581 8.6181 9.0849 9.1431 9.7518 9.7694 k = 0.3389 0.1957 0.5535 ( 1234 PWs) bands (ev): -6.4177 -6.4176 -1.5839 -1.1278 0.1414 1.0452 2.2046 2.3773 5.4643 5.4939 8.2058 8.7632 9.0258 9.1087 9.6540 9.6788 k = 0.3317 0.1915 0.5417 ( 1234 PWs) bands (ev): -6.4329 -6.4329 -1.5651 -1.1025 0.1413 1.0516 2.2458 2.4189 5.4943 5.5320 8.3132 8.7748 8.9830 9.1818 9.5881 9.6057 k = 0.3245 0.1874 0.5299 ( 1234 PWs) bands (ev): -6.4500 -6.4499 -1.5435 -1.0771 0.1495 1.0639 2.2884 2.4623 5.5237 5.5702 8.3694 8.7055 8.9514 9.2408 9.5518 9.6206 k = 0.3173 0.1832 0.5182 ( 1236 PWs) bands (ev): -6.4688 -6.4686 -1.5191 -1.0512 0.1658 1.0819 2.3325 2.5073 5.5520 5.6083 8.3781 8.6162 8.9154 9.1988 9.5048 9.7630 k = 0.3101 0.1790 0.5064 ( 1242 PWs) bands (ev): -6.4895 -6.4892 -1.4914 -1.0244 0.1899 1.1056 2.3777 2.5538 5.5791 5.6460 8.3545 8.5225 8.8631 9.1162 9.4433 9.8139 k = 0.3029 0.1749 0.4946 ( 1242 PWs) bands (ev): -6.5118 -6.5114 -1.4603 -0.9962 0.2212 1.1347 2.4239 2.6017 5.6044 5.6830 8.3131 8.4287 8.7954 9.0234 9.3621 9.7210 k = 0.2957 0.1707 0.4828 ( 1238 PWs) bands (ev): -6.5358 -6.5352 -1.4256 -0.9661 0.2594 1.1692 2.4711 2.6508 5.6276 5.7190 8.2628 8.3364 8.7183 8.9286 9.2686 9.6117 k = 0.2885 0.1665 0.4711 ( 1252 PWs) bands (ev): -6.5618 -6.5611 -1.3870 -0.9335 0.3038 1.2088 2.5190 2.7010 5.6483 5.7535 8.2084 8.2462 8.6370 8.8343 9.1698 9.5027 k = 0.2812 0.1624 0.4593 ( 1248 PWs) bands (ev): -6.5891 -6.5882 -1.3444 -0.8979 0.3539 1.2534 2.5675 2.7522 5.6661 5.7861 8.1521 8.1589 8.5553 8.7416 9.0702 9.3971 k = 0.2740 0.1582 0.4475 ( 1248 PWs) bands (ev): -6.6179 -6.6170 -1.2977 -0.8591 0.4093 1.3026 2.6164 2.8043 5.6807 5.8165 8.0745 8.0945 8.4758 8.6510 8.9723 9.2958 k = 0.2668 0.1541 0.4357 ( 1248 PWs) bands (ev): -6.6482 -6.6471 -1.2467 -0.8165 0.4694 1.3562 2.6657 2.8571 5.6916 5.8441 7.9931 8.0356 8.4003 8.5627 8.8781 9.1995 k = 0.2596 0.1499 0.4240 ( 1248 PWs) bands (ev): -6.6797 -6.6786 -1.1913 -0.7700 0.5338 1.4140 2.7152 2.9105 5.6987 5.8685 7.9149 7.9748 8.3296 8.4768 8.7893 9.1088 k = 0.2524 0.1457 0.4122 ( 1244 PWs) bands (ev): -6.7124 -6.7113 -1.1314 -0.7192 0.6022 1.4758 2.7648 2.9644 5.7018 5.8893 7.8400 7.9115 8.2640 8.3933 8.7078 9.0243 k = 0.2452 0.1416 0.4004 ( 1249 PWs) bands (ev): -6.7463 -6.7451 -1.0671 -0.6641 0.6741 1.5413 2.8142 3.0186 5.7007 5.9060 7.7681 7.8456 8.2021 8.3121 8.6355 8.9462 k = 0.2380 0.1374 0.3886 ( 1251 PWs) bands (ev): -6.7810 -6.7798 -0.9984 -0.6046 0.7492 1.6102 2.8635 3.0730 5.6954 5.9184 7.6994 7.7775 8.1422 8.2329 8.5747 8.8751 k = 0.2308 0.1332 0.3768 ( 1253 PWs) bands (ev): -6.8165 -6.8152 -0.9251 -0.5405 0.8271 1.6823 2.9124 3.1274 5.6860 5.9259 7.6337 7.7077 8.0817 8.1556 8.5269 8.8111 k = 0.2236 0.1291 0.3651 ( 1245 PWs) bands (ev): -6.8524 -6.8512 -0.8474 -0.4718 0.9076 1.7572 2.9610 3.1818 5.6727 5.9287 7.5709 7.6371 8.0193 8.0801 8.4927 8.7543 k = 0.2163 0.1249 0.3533 ( 1245 PWs) bands (ev): -6.8889 -6.8877 -0.7652 -0.3986 0.9905 1.8347 3.0090 3.2361 5.6556 5.9264 7.5109 7.5664 7.9541 8.0061 8.4715 8.7045 k = 0.2091 0.1207 0.3415 ( 1251 PWs) bands (ev): -6.9258 -6.9246 -0.6788 -0.3210 1.0754 1.9144 3.0565 3.2900 5.6352 5.9191 7.4534 7.4965 7.8868 7.9336 8.4612 8.6610 k = 0.2019 0.1166 0.3297 ( 1251 PWs) bands (ev): -6.9627 -6.9616 -0.5880 -0.2389 1.1620 1.9959 3.1035 3.3436 5.6116 5.9070 7.3984 7.4277 7.8183 7.8626 8.4596 8.6230 k = 0.1947 0.1124 0.3180 ( 1257 PWs) bands (ev): -6.9998 -6.9987 -0.4932 -0.1526 1.2502 2.0790 3.1499 3.3968 5.5853 5.8902 7.3458 7.3605 7.7496 7.7930 8.4639 8.5891 k = 0.1875 0.1083 0.3062 ( 1257 PWs) bands (ev): -7.0366 -7.0355 -0.3942 -0.0621 1.3397 2.1631 3.1958 3.4493 5.5566 5.8691 7.2953 7.2955 7.6814 7.7251 8.4716 8.5576 k = 0.1803 0.1041 0.2944 ( 1253 PWs) bands (ev): -7.0730 -7.0720 -0.2913 0.0323 1.4303 2.2478 3.2414 3.5013 5.5258 5.8440 7.2323 7.2474 7.6145 7.6589 8.4802 8.5266 k = 0.1731 0.0999 0.2826 ( 1253 PWs) bands (ev): -7.1091 -7.1082 -0.1845 0.1306 1.5216 2.3324 3.2868 3.5526 5.4932 5.8151 7.1717 7.2017 7.5493 7.5945 8.4869 8.4937 k = 0.1659 0.0958 0.2709 ( 1255 PWs) bands (ev): -7.1446 -7.1438 -0.0741 0.2324 1.6135 2.4164 3.3323 3.6032 5.4591 5.7828 7.1137 7.1581 7.4863 7.5322 8.4565 8.4891 k = 0.1587 0.0916 0.2591 ( 1253 PWs) bands (ev): -7.1795 -7.1787 0.0398 0.3377 1.7058 2.4990 3.3783 3.6531 5.4236 5.7475 7.0584 7.1168 7.4256 7.4720 8.4126 8.4840 k = 0.1514 0.0874 0.2473 ( 1253 PWs) bands (ev): -7.2135 -7.2128 0.1570 0.4460 1.7981 2.5795 3.4253 3.7023 5.3871 5.7092 7.0059 7.0778 7.3676 7.4141 8.3599 8.4690 k = 0.1442 0.0833 0.2355 ( 1257 PWs) bands (ev): -7.2467 -7.2461 0.2773 0.5572 1.8902 2.6569 3.4738 3.7507 5.3495 5.6682 6.9564 7.0411 7.3122 7.3586 8.2967 8.4417 k = 0.1370 0.0791 0.2238 ( 1253 PWs) bands (ev): -7.2788 -7.2783 0.4006 0.6710 1.9820 2.7303 3.5242 3.7984 5.3111 5.6247 6.9100 7.0068 7.2597 7.3055 8.2223 8.4001 k = 0.1298 0.0749 0.2120 ( 1265 PWs) bands (ev): -7.3100 -7.3096 0.5264 0.7868 2.0732 2.7989 3.5772 3.8454 5.2717 5.5785 6.8668 6.9748 7.2101 7.2550 8.1366 8.3433 k = 0.1226 0.0708 0.2002 ( 1265 PWs) bands (ev): -7.3399 -7.3395 0.6546 0.9044 2.1635 2.8620 3.6331 3.8917 5.2314 5.5298 6.8268 6.9452 7.1633 7.2072 8.0406 8.2712 k = 0.1154 0.0666 0.1884 ( 1265 PWs) bands (ev): -7.3685 -7.3681 0.7849 1.0232 2.2529 2.9189 3.6921 3.9373 5.1902 5.4782 6.7903 6.9179 7.1196 7.1620 7.9361 8.1848 k = 0.1082 0.0625 0.1766 ( 1261 PWs) bands (ev): -7.3956 -7.3953 0.9168 1.1429 2.3412 2.9694 3.7540 3.9822 5.1479 5.4237 6.7574 6.8929 7.0788 7.1194 7.8253 8.0861 k = 0.1010 0.0583 0.1649 ( 1261 PWs) bands (ev): -7.4214 -7.4211 1.0499 1.2626 2.4283 3.0137 3.8184 4.0263 5.1043 5.3658 6.7282 6.8702 7.0409 7.0796 7.7107 7.9776 k = 0.0938 0.0541 0.1531 ( 1267 PWs) bands (ev): -7.4457 -7.4455 1.1835 1.3816 2.5142 3.0520 3.8845 4.0696 5.0592 5.3042 6.7028 6.8495 7.0059 7.0425 7.5950 7.8620 k = 0.0865 0.0500 0.1413 ( 1265 PWs) bands (ev): -7.4684 -7.4682 1.3171 1.4993 2.5988 3.0851 3.9512 4.1120 5.0124 5.2388 6.6815 6.8308 6.9738 7.0080 7.4808 7.7422 k = 0.0793 0.0458 0.1295 ( 1261 PWs) bands (ev): -7.4895 -7.4893 1.4499 1.6146 2.6823 3.1138 4.0176 4.1532 4.9637 5.1691 6.6642 6.8137 6.9446 6.9762 7.3705 7.6210 k = 0.0721 0.0416 0.1178 ( 1257 PWs) bands (ev): -7.5088 -7.5087 1.5808 1.7264 2.7647 3.1389 4.0822 4.1932 4.9128 5.0951 6.6511 6.7978 6.9181 6.9469 7.2666 7.5009 k = 0.0649 0.0375 0.1060 ( 1251 PWs) bands (ev): -7.5264 -7.5264 1.7085 1.8336 2.8461 3.1617 4.1440 4.2316 4.8597 5.0169 6.6422 6.7828 6.8944 6.9201 7.1711 7.3844 k = 0.0577 0.0333 0.0942 ( 1251 PWs) bands (ev): -7.5424 -7.5424 1.8314 1.9348 2.9263 3.1831 4.2018 4.2680 4.8041 4.9351 6.6374 6.7679 6.8735 6.8959 7.0859 7.2736 k = 0.0505 0.0291 0.0824 ( 1247 PWs) bands (ev): -7.5565 -7.5565 1.9475 2.0287 3.0051 3.2044 4.2545 4.3021 4.7465 4.8506 6.6366 6.7526 6.8552 6.8740 7.0127 7.1705 k = 0.0433 0.0250 0.0707 ( 1243 PWs) bands (ev): -7.5688 -7.5688 2.0547 2.1140 3.0816 3.2268 4.3013 4.3334 4.6875 4.7652 6.6393 6.7362 6.8395 6.8546 6.9522 7.0769 k = 0.0361 0.0208 0.0589 ( 1243 PWs) bands (ev): -7.5793 -7.5793 2.1501 2.1895 3.1544 3.2511 4.3415 4.3614 4.6281 4.6814 6.6450 6.7190 6.8264 6.8380 6.9044 6.9943 k = 0.0288 0.0167 0.0471 ( 1243 PWs) bands (ev): -7.5879 -7.5879 2.2311 2.2538 3.2213 3.2777 4.3745 4.3856 4.5705 4.6026 6.6528 6.7021 6.8159 6.8242 6.8679 6.9243 k = 0.0216 0.0125 0.0353 ( 1243 PWs) bands (ev): -7.5946 -7.5946 2.2954 2.3059 3.2789 3.3056 4.4000 4.4054 4.5175 4.5334 6.6612 6.6878 6.8079 6.8135 6.8402 6.8683 k = 0.0144 0.0083 0.0236 ( 1243 PWs) bands (ev): -7.5994 -7.5994 2.3414 2.3447 3.3233 3.3320 4.4181 4.4202 4.4735 4.4789 6.6682 6.6780 6.8024 6.8059 6.8195 6.8282 k = 0.0072 0.0042 0.0118 ( 1243 PWs) bands (ev): -7.6023 -7.6023 2.3685 2.3690 3.3508 3.3520 4.4288 4.4294 4.4434 4.4442 6.6719 6.6733 6.7994 6.8011 6.8051 6.8054 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.6033 -7.6033 2.3773 2.3773 3.3598 3.3598 4.4324 4.4324 4.4324 4.4324 6.6725 6.6725 6.7990 6.7990 6.7990 6.7990 k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.6033 -7.6033 2.3773 2.3773 3.3598 3.3598 4.4324 4.4324 4.4324 4.4324 6.6725 6.6725 6.7990 6.7990 6.7990 6.7990 k = 0.0116 0.0067 0.0047 ( 1243 PWs) bands (ev): -7.6024 -7.6024 2.3689 2.3689 3.3516 3.3516 4.4299 4.4304 4.4426 4.4426 6.6727 6.6727 6.8009 6.8031 6.8031 6.8033 k = 0.0233 0.0134 0.0095 ( 1243 PWs) bands (ev): -7.5995 -7.5995 2.3438 2.3438 3.3285 3.3285 4.4228 4.4238 4.4712 4.4712 6.6734 6.6734 6.8092 6.8140 6.8153 6.8153 k = 0.0349 0.0201 0.0142 ( 1243 PWs) bands (ev): -7.5949 -7.5949 2.3021 2.3021 3.2943 3.2943 4.4114 4.4127 4.5142 4.5142 6.6757 6.6757 6.8235 6.8307 6.8353 6.8353 k = 0.0465 0.0269 0.0190 ( 1243 PWs) bands (ev): -7.5883 -7.5883 2.2443 2.2443 3.2534 3.2535 4.3957 4.3975 4.5661 4.5661 6.6806 6.6806 6.8435 6.8532 6.8628 6.8628 k = 0.0581 0.0336 0.0237 ( 1243 PWs) bands (ev): -7.5799 -7.5799 2.1714 2.1714 3.2097 3.2097 4.3762 4.3785 4.6219 4.6219 6.6891 6.6891 6.8689 6.8810 6.8979 6.8979 k = 0.0698 0.0403 0.0285 ( 1243 PWs) bands (ev): -7.5697 -7.5697 2.0846 2.0846 3.1657 3.1657 4.3532 4.3559 4.6771 4.6771 6.7020 6.7020 6.8991 6.9136 6.9406 6.9406 k = 0.0814 0.0470 0.0332 ( 1249 PWs) bands (ev): -7.5577 -7.5577 1.9857 1.9857 3.1227 3.1227 4.3271 4.3302 4.7284 4.7284 6.7200 6.7200 6.9335 6.9505 6.9915 6.9915 k = 0.0930 0.0537 0.0380 ( 1249 PWs) bands (ev): -7.5439 -7.5439 1.8766 1.8766 3.0815 3.0815 4.2983 4.3018 4.7732 4.7732 6.7433 6.7433 6.9715 6.9910 7.0508 7.0508 k = 0.1047 0.0604 0.0427 ( 1255 PWs) bands (ev): -7.5285 -7.5285 1.7592 1.7592 3.0419 3.0419 4.2672 4.2711 4.8100 4.8100 6.7718 6.7718 7.0125 7.0345 7.1191 7.1191 k = 0.1163 0.0671 0.0475 ( 1255 PWs) bands (ev): -7.5112 -7.5112 1.6352 1.6352 3.0039 3.0039 4.2342 4.2385 4.8377 4.8377 6.8050 6.8050 7.0558 7.0801 7.1967 7.1967 k = 0.1279 0.0738 0.0522 ( 1260 PWs) bands (ev): -7.4924 -7.4924 1.5062 1.5062 2.9671 2.9671 4.1997 4.2043 4.8564 4.8564 6.8419 6.8419 7.1006 7.1273 7.2837 7.2837 k = 0.1395 0.0806 0.0570 ( 1266 PWs) bands (ev): -7.4720 -7.4720 1.3735 1.3735 2.9314 2.9314 4.1641 4.1690 4.8663 4.8663 6.8818 6.8818 7.1463 7.1753 7.3801 7.3801 k = 0.1512 0.0873 0.0617 ( 1266 PWs) bands (ev): -7.4500 -7.4500 1.2382 1.2382 2.8965 2.8965 4.1276 4.1328 4.8682 4.8682 6.9235 6.9235 7.1922 7.2234 7.4855 7.4855 k = 0.1628 0.0940 0.0665 ( 1260 PWs) bands (ev): -7.4263 -7.4263 1.1014 1.1014 2.8623 2.8623 4.0906 4.0960 4.8632 4.8632 6.9661 6.9661 7.2375 7.2708 7.5993 7.5993 k = 0.1744 0.1007 0.0712 ( 1260 PWs) bands (ev): -7.4014 -7.4014 0.9636 0.9636 2.8288 2.8288 4.0533 4.0590 4.8521 4.8521 7.0089 7.0089 7.2817 7.3169 7.7207 7.7207 k = 0.1860 0.1074 0.0760 ( 1254 PWs) bands (ev): -7.3750 -7.3750 0.8258 0.8258 2.7959 2.7959 4.0161 4.0219 4.8360 4.8360 7.0510 7.0510 7.3241 7.3610 7.8491 7.8491 k = 0.1977 0.1141 0.0807 ( 1266 PWs) bands (ev): -7.3476 -7.3476 0.6884 0.6884 2.7635 2.7635 3.9790 3.9849 4.8159 4.8159 7.0918 7.0918 7.3641 7.4024 7.9834 7.9834 k = 0.2093 0.1208 0.0854 ( 1260 PWs) bands (ev): -7.3188 -7.3188 0.5521 0.5521 2.7318 2.7318 3.9423 3.9483 4.7928 4.7928 7.1308 7.1308 7.4013 7.4407 8.1230 8.1230 k = 0.2209 0.1276 0.0902 ( 1254 PWs) bands (ev): -7.2889 -7.2889 0.4171 0.4171 2.7007 2.7007 3.9061 3.9123 4.7673 4.7673 7.1675 7.1675 7.4353 7.4754 8.2672 8.2672 k = 0.2326 0.1343 0.0949 ( 1254 PWs) bands (ev): -7.2582 -7.2582 0.2841 0.2841 2.6703 2.6703 3.8707 3.8769 4.7401 4.7401 7.2016 7.2016 7.4656 7.5061 8.4151 8.4151 k = 0.2442 0.1410 0.0997 ( 1257 PWs) bands (ev): -7.2267 -7.2267 0.1533 0.1533 2.6406 2.6406 3.8362 3.8424 4.7118 4.7118 7.2327 7.2327 7.4922 7.5326 8.5661 8.5661 k = 0.2558 0.1477 0.1044 ( 1251 PWs) bands (ev): -7.1943 -7.1943 0.0251 0.0251 2.6118 2.6118 3.8026 3.8087 4.6829 4.6829 7.2606 7.2606 7.5149 7.5549 8.7195 8.7195 k = 0.2674 0.1544 0.1092 ( 1251 PWs) bands (ev): -7.1615 -7.1615 -0.1001 -0.1001 2.5838 2.5838 3.7700 3.7762 4.6538 4.6538 7.2853 7.2853 7.5337 7.5729 8.8746 8.8746 k = 0.2791 0.1611 0.1139 ( 1251 PWs) bands (ev): -7.1282 -7.1282 -0.2220 -0.2220 2.5568 2.5568 3.7387 3.7447 4.6248 4.6248 7.3066 7.3066 7.5487 7.5868 9.0305 9.0305 k = 0.2907 0.1678 0.1187 ( 1254 PWs) bands (ev): -7.0948 -7.0948 -0.3403 -0.3403 2.5309 2.5309 3.7086 3.7145 4.5962 4.5962 7.3248 7.3248 7.5601 7.5968 9.1860 9.1860 k = 0.3023 0.1745 0.1234 ( 1254 PWs) bands (ev): -7.0612 -7.0612 -0.4547 -0.4547 2.5059 2.5059 3.6798 3.6856 4.5684 4.5684 7.3398 7.3398 7.5682 7.6033 9.3397 9.3397 k = 0.3140 0.1813 0.1282 ( 1254 PWs) bands (ev): -7.0278 -7.0278 -0.5649 -0.5649 2.4822 2.4822 3.6524 3.6580 4.5413 4.5413 7.3519 7.3519 7.5734 7.6067 9.4891 9.4891 k = 0.3256 0.1880 0.1329 ( 1254 PWs) bands (ev): -6.9947 -6.9947 -0.6705 -0.6705 2.4596 2.4596 3.6265 3.6319 4.5154 4.5154 7.3613 7.3613 7.5760 7.6072 9.6306 9.6306 k = 0.3372 0.1947 0.1377 ( 1254 PWs) bands (ev): -6.9621 -6.9621 -0.7713 -0.7713 2.4382 2.4382 3.6021 3.6072 4.4906 4.4906 7.3683 7.3683 7.5763 7.6055 9.7582 9.7582 k = 0.3488 0.2014 0.1424 ( 1254 PWs) bands (ev): -6.9303 -6.9303 -0.8669 -0.8669 2.4181 2.4181 3.5792 3.5841 4.4672 4.4672 7.3732 7.3732 7.5749 7.6018 9.8640 9.8640 k = 0.3605 0.2081 0.1472 ( 1254 PWs) bands (ev): -6.8995 -6.8995 -0.9570 -0.9570 2.3994 2.3994 3.5579 3.5625 4.4451 4.4451 7.3763 7.3763 7.5720 7.5967 9.9408 9.9408 k = 0.3721 0.2148 0.1519 ( 1254 PWs) bands (ev): -6.8699 -6.8699 -1.0414 -1.0414 2.3820 2.3820 3.5382 3.5425 4.4246 4.4246 7.3779 7.3779 7.5681 7.5906 9.9876 9.9876 k = 0.3837 0.2215 0.1567 ( 1251 PWs) bands (ev): -6.8418 -6.8418 -1.1198 -1.1198 2.3660 2.3660 3.5201 3.5241 4.4057 4.4057 7.3784 7.3784 7.5634 7.5837 10.0105 10.0105 k = 0.3953 0.2283 0.1614 ( 1251 PWs) bands (ev): -6.8154 -6.8154 -1.1918 -1.1918 2.3514 2.3514 3.5038 3.5074 4.3884 4.3884 7.3778 7.3778 7.5583 7.5764 10.0179 10.0179 k = 0.4070 0.2350 0.1661 ( 1251 PWs) bands (ev): -6.7910 -6.7910 -1.2571 -1.2571 2.3383 2.3383 3.4891 3.4923 4.3728 4.3728 7.3767 7.3767 7.5531 7.5691 10.0164 10.0164 k = 0.4186 0.2417 0.1709 ( 1251 PWs) bands (ev): -6.7688 -6.7688 -1.3155 -1.3155 2.3267 2.3267 3.4761 3.4790 4.3589 4.3589 7.3751 7.3751 7.5481 7.5619 10.0103 10.0103 k = 0.4302 0.2484 0.1756 ( 1242 PWs) bands (ev): -6.7488 -6.7488 -1.3667 -1.3667 2.3166 2.3166 3.4649 3.4674 4.3469 4.3469 7.3733 7.3733 7.5434 7.5552 10.0023 10.0023 k = 0.4419 0.2551 0.1804 ( 1242 PWs) bands (ev): -6.7317 -6.7317 -1.4105 -1.4105 2.3080 2.3080 3.4554 3.4575 4.3366 4.3366 7.3715 7.3715 7.5392 7.5490 9.9939 9.9939 k = 0.4535 0.2618 0.1851 ( 1242 PWs) bands (ev): -6.7174 -6.7174 -1.4466 -1.4466 2.3009 2.3009 3.4476 3.4493 4.3282 4.3282 7.3698 7.3698 7.5358 7.5436 9.9861 9.9861 k = 0.4651 0.2685 0.1899 ( 1242 PWs) bands (ev): -6.7061 -6.7061 -1.4749 -1.4749 2.2954 2.2954 3.4416 3.4429 4.3216 4.3216 7.3683 7.3683 7.5332 7.5390 9.9795 9.9795 k = 0.4767 0.2752 0.1946 ( 1236 PWs) bands (ev): -6.6978 -6.6978 -1.4952 -1.4952 2.2915 2.2915 3.4374 3.4383 4.3169 4.3169 7.3672 7.3672 7.5316 7.5354 9.9745 9.9745 k = 0.4884 0.2820 0.1994 ( 1227 PWs) bands (ev): -6.6927 -6.6927 -1.5075 -1.5075 2.2891 2.2891 3.4350 3.4354 4.3142 4.3142 7.3665 7.3665 7.5309 7.5328 9.9715 9.9715 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -6.6910 -6.6910 -1.5116 -1.5116 2.2883 2.2883 3.4343 3.4343 4.3133 4.3133 7.3663 7.3663 7.5313 7.5313 9.9705 9.9705 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -6.6910 -6.6910 -1.5116 -1.5116 2.2883 2.2883 3.4343 3.4343 4.3133 4.3133 7.3663 7.3663 7.5313 7.5313 9.9705 9.9705 k = 0.5042 0.2766 0.2109 ( 1224 PWs) bands (ev): -6.6904 -6.6903 -1.5185 -1.5034 2.2441 2.3199 3.4188 3.4204 4.3020 4.3635 7.3598 7.3720 7.5323 7.5326 9.9579 9.9979 k = 0.5083 0.2646 0.2177 ( 1233 PWs) bands (ev): -6.6886 -6.6884 -1.5243 -1.4941 2.1877 2.3385 3.3734 3.3845 4.3301 4.4444 7.3510 7.3762 7.5362 7.5382 9.9595 10.0401 k = 0.5125 0.2526 0.2245 ( 1238 PWs) bands (ev): -6.6855 -6.6852 -1.5289 -1.4835 2.1198 2.3442 3.3054 3.3357 4.3907 4.5462 7.3380 7.3763 7.5462 7.5512 9.9736 10.0958 k = 0.5167 0.2406 0.2313 ( 1238 PWs) bands (ev): -6.6810 -6.6807 -1.5326 -1.4717 2.0415 2.3369 3.2243 3.2808 4.4743 4.6608 7.3198 7.3692 7.5664 7.5742 9.9974 10.1633 k = 0.5208 0.2285 0.2381 ( 1233 PWs) bands (ev): -6.6752 -6.6748 -1.5353 -1.4586 1.9541 2.3166 3.1380 3.2236 4.5726 4.7822 7.2975 7.3546 7.5986 7.6081 10.0272 10.2398 k = 0.5250 0.2165 0.2449 ( 1235 PWs) bands (ev): -6.6683 -6.6678 -1.5372 -1.4444 1.8591 2.2833 3.0523 3.1665 4.6796 4.9061 7.2736 7.3347 7.6423 7.6525 10.0581 10.3215 k = 0.5292 0.2045 0.2518 ( 1235 PWs) bands (ev): -6.6602 -6.6596 -1.5384 -1.4290 1.7580 2.2374 2.9706 3.1102 4.7909 5.0291 7.2512 7.3127 7.6963 7.7065 10.0843 10.4031 k = 0.5333 0.1925 0.2586 ( 1235 PWs) bands (ev): -6.6509 -6.6503 -1.5390 -1.4125 1.6524 2.1800 2.8949 3.0552 4.9029 5.1480 7.2337 7.2918 7.7595 7.7696 10.0995 10.4765 k = 0.5375 0.1804 0.2654 ( 1235 PWs) bands (ev): -6.6406 -6.6400 -1.5392 -1.3950 1.5438 2.1125 2.8259 3.0016 5.0124 5.2596 7.2245 7.2753 7.8308 7.8408 10.0975 10.5297 k = 0.5417 0.1684 0.2722 ( 1233 PWs) bands (ev): -6.6292 -6.6286 -1.5390 -1.3767 1.4334 2.0372 2.7631 2.9492 5.1166 5.3609 7.2271 7.2659 7.9096 7.9197 10.0736 10.5466 k = 0.5458 0.1564 0.2790 ( 1235 PWs) bands (ev): -6.6169 -6.6163 -1.5388 -1.3576 1.3225 1.9564 2.7057 2.8979 5.2127 5.4488 7.2449 7.2666 7.9951 8.0055 10.0260 10.5149 k = 0.5500 0.1443 0.2858 ( 1231 PWs) bands (ev): -6.6037 -6.6030 -1.5386 -1.3380 1.2121 1.8726 2.6525 2.8478 5.2983 5.5209 7.2798 7.2805 8.0865 8.0978 9.9562 10.4364 k = 0.5542 0.1323 0.2926 ( 1237 PWs) bands (ev): -6.5899 -6.5892 -1.5386 -1.3181 1.1034 1.7878 2.6027 2.7988 5.3711 5.5759 7.3076 7.3356 8.1832 8.1961 9.8682 10.3245 k = 0.5583 0.1203 0.2994 ( 1239 PWs) bands (ev): -6.5753 -6.5747 -1.5391 -1.2982 0.9971 1.7037 2.5554 2.7508 5.4298 5.6134 7.3510 7.4104 8.2842 8.2996 9.7669 10.1929 k = 0.5625 0.1083 0.3062 ( 1249 PWs) bands (ev): -6.5603 -6.5597 -1.5402 -1.2785 0.8943 1.6220 2.5102 2.7040 5.4739 5.6348 7.4100 7.5036 8.3885 8.4079 9.6576 10.0505 k = 0.5667 0.0962 0.3130 ( 1243 PWs) bands (ev): -6.5445 -6.5440 -1.5420 -1.2594 0.7957 1.5437 2.4667 2.6583 5.5040 5.6421 7.4834 7.6130 8.4943 8.5201 9.5457 9.9031 k = 0.5708 0.0842 0.3198 ( 1245 PWs) bands (ev): -6.5286 -6.5281 -1.5447 -1.2413 0.7023 1.4698 2.4247 2.6139 5.5212 5.6380 7.5684 7.7357 8.5988 8.6352 9.4373 9.7544 k = 0.5750 0.0722 0.3266 ( 1245 PWs) bands (ev): -6.5125 -6.5121 -1.5485 -1.2247 0.6150 1.4012 2.3842 2.5709 5.5275 5.6250 7.6613 7.8686 8.6963 8.7516 9.3416 9.6079 k = 0.5792 0.0601 0.3334 ( 1241 PWs) bands (ev): -6.4962 -6.4959 -1.5534 -1.2101 0.5346 1.3384 2.3450 2.5294 5.5249 5.6054 7.7562 8.0082 8.7753 8.8654 9.2743 9.4686 k = 0.5833 0.0481 0.3402 ( 1244 PWs) bands (ev): -6.4802 -6.4800 -1.5594 -1.1981 0.4620 1.2820 2.3072 2.4894 5.5153 5.5811 7.8454 8.1506 8.8180 8.9650 9.2589 9.3501 k = 0.5875 0.0361 0.3470 ( 1244 PWs) bands (ev): -6.4644 -6.4643 -1.5666 -1.1891 0.3980 1.2323 2.2710 2.4511 5.5005 5.5539 7.9177 8.2899 8.8240 9.0084 9.2978 9.3052 k = 0.5917 0.0241 0.3538 ( 1244 PWs) bands (ev): -6.4491 -6.4490 -1.5749 -1.1836 0.3434 1.1896 2.2363 2.4147 5.4821 5.5248 7.9590 8.4141 8.8248 8.9630 9.3540 9.3926 k = 0.5958 0.0120 0.3606 ( 1246 PWs) bands (ev): -6.4345 -6.4344 -1.5840 -1.1820 0.2987 1.1540 2.2032 2.3802 5.4613 5.4950 7.9583 8.4915 8.8506 8.9158 9.4607 9.4995 k = 0.6000-0.0000 0.3674 ( 1242 PWs) bands (ev): -6.4206 -6.4205 -1.5938 -1.1844 0.2645 1.1257 2.1720 2.3476 5.4391 5.4652 7.9159 8.4758 8.9095 8.9471 9.5805 9.6141 k = 0.6042-0.0120 0.3742 ( 1242 PWs) bands (ev): -6.4078 -6.4076 -1.6040 -1.1906 0.2407 1.1044 2.1426 2.3173 5.4164 5.4360 7.8418 8.3863 8.9933 9.0447 9.7027 9.7305 k = 0.6083-0.0241 0.3810 ( 1240 PWs) bands (ev): -6.3962 -6.3959 -1.6142 -1.2004 0.2273 1.0902 2.1153 2.2891 5.3939 5.4078 7.7477 8.2683 9.0899 9.1631 9.8228 9.8449 k = 0.6125-0.0361 0.3878 ( 1248 PWs) bands (ev): -6.3861 -6.3857 -1.6240 -1.2131 0.2238 1.0827 2.0901 2.2633 5.3721 5.3811 7.6420 8.1410 9.1886 9.2813 9.9375 9.9542 k = 0.6167-0.0481 0.3946 ( 1244 PWs) bands (ev): -6.3774 -6.3769 -1.6330 -1.2279 0.2296 1.0816 2.0672 2.2399 5.3514 5.3562 7.5299 8.0111 9.2814 9.3899 10.0435 10.0556 k = 0.6208-0.0601 0.4014 ( 1246 PWs) bands (ev): -6.3705 -6.3700 -1.6406 -1.2439 0.2438 1.0867 2.0466 2.2190 5.3321 5.3333 7.4148 7.8813 9.3623 9.4836 10.1372 10.1466 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3126 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3126 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.6181-0.0682 0.4196 ( 1248 PWs) bands (ev): -6.3652 -6.3647 -1.6465 -1.2595 0.2658 1.0984 2.0200 2.1976 5.3008 5.3477 7.2994 7.7542 9.4121 9.5422 10.1763 10.2510 k = 0.6111-0.0642 0.4309 ( 1244 PWs) bands (ev): -6.3645 -6.3640 -1.6465 -1.2580 0.2660 1.1014 1.9956 2.1875 5.3100 5.4023 7.3015 7.7577 9.3679 9.4934 10.1150 10.2636 k = 0.6042-0.0601 0.4423 ( 1244 PWs) bands (ev): -6.3634 -6.3628 -1.6464 -1.2556 0.2664 1.1064 1.9579 2.1696 5.3407 5.4759 7.3050 7.7634 9.3000 9.4201 10.0350 10.2452 k = 0.5972-0.0561 0.4536 ( 1246 PWs) bands (ev): -6.3619 -6.3613 -1.6463 -1.2523 0.2667 1.1134 1.9100 2.1434 5.3921 5.5668 7.3098 7.7715 9.2149 9.3290 9.9392 10.1871 k = 0.5903-0.0521 0.4649 ( 1248 PWs) bands (ev): -6.3600 -6.3594 -1.6462 -1.2482 0.2670 1.1223 1.8550 2.1091 5.4629 5.6731 7.3159 7.7818 9.1182 9.2251 9.8315 10.0961 k = 0.5833-0.0481 0.4763 ( 1242 PWs) bands (ev): -6.3577 -6.3571 -1.6461 -1.2434 0.2671 1.1331 1.7955 2.0677 5.5512 5.7932 7.3233 7.7945 9.0145 9.1120 9.7154 9.9840 k = 0.5764-0.0441 0.4876 ( 1251 PWs) bands (ev): -6.3553 -6.3547 -1.6461 -1.2380 0.2668 1.1457 1.7339 2.0205 5.6550 5.9251 7.3316 7.8095 8.9068 8.9926 9.5939 9.8596 k = 0.5694-0.0401 0.4990 ( 1251 PWs) bands (ev): -6.3525 -6.3518 -1.6462 -1.2322 0.2660 1.1600 1.6721 1.9692 5.7722 6.0673 7.3410 7.8269 8.7977 8.8690 9.4690 9.7282 k = 0.5625-0.0361 0.5103 ( 1251 PWs) bands (ev): -6.3495 -6.3489 -1.6465 -1.2260 0.2645 1.1758 1.6120 1.9153 5.9007 6.2181 7.3512 7.8466 8.6889 8.7430 9.3426 9.5929 k = 0.5556-0.0321 0.5217 ( 1243 PWs) bands (ev): -6.3463 -6.3456 -1.6468 -1.2197 0.2623 1.1930 1.5554 1.8604 6.0382 6.3758 7.3621 7.8686 8.5811 8.6170 9.2160 9.4558 k = 0.5486-0.0281 0.5330 ( 1236 PWs) bands (ev): -6.3431 -6.3424 -1.6473 -1.2134 0.2592 1.2110 1.5036 1.8058 6.1823 6.5387 7.3735 7.8930 8.4700 8.4983 9.0907 9.3182 k = 0.5417-0.0241 0.5443 ( 1236 PWs) bands (ev): -6.3401 -6.3394 -1.6479 -1.2075 0.2553 1.2294 1.4582 1.7529 6.3301 6.7046 7.3857 7.9197 8.3478 8.3981 8.9678 9.1811 k = 0.5347-0.0200 0.5557 ( 1236 PWs) bands (ev): -6.3373 -6.3365 -1.6487 -1.2020 0.2508 1.2469 1.4207 1.7029 6.4779 6.8707 7.3989 7.9484 8.2216 8.3133 8.8491 9.0456 k = 0.5278-0.0160 0.5670 ( 1233 PWs) bands (ev): -6.3347 -6.3338 -1.6495 -1.1972 0.2458 1.2617 1.3932 1.6573 6.6201 7.0330 7.4145 7.9774 8.0977 8.2447 8.7365 8.9125 k = 0.5208-0.0120 0.5784 ( 1234 PWs) bands (ev): -6.3325 -6.3316 -1.6503 -1.1932 0.2409 1.2708 1.3779 1.6176 6.7482 7.1860 7.4347 7.9584 8.0256 8.1979 8.6334 8.7837 k = 0.5139-0.0080 0.5897 ( 1232 PWs) bands (ev): -6.3308 -6.3299 -1.6511 -1.1903 0.2366 1.2729 1.3745 1.5858 6.8497 7.3238 7.4605 7.8437 8.0542 8.1794 8.5450 8.6626 k = 0.5069-0.0040 0.6010 ( 1232 PWs) bands (ev): -6.3297 -6.3288 -1.6517 -1.1886 0.2335 1.2712 1.3775 1.5648 6.9123 7.4422 7.4861 7.7318 8.0853 8.1920 8.4810 8.5593 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -6.3293 -6.3284 -1.6519 -1.1880 0.2323 1.2699 1.3796 1.5574 6.9320 7.4967 7.5100 7.6657 8.0990 8.2114 8.4561 8.5097 k = 0.5000-0.0000 0.6124 ( 1232 PWs) bands (ev): -6.3293 -6.3284 -1.6519 -1.1880 0.2323 1.2699 1.3796 1.5574 6.9320 7.4967 7.5100 7.6657 8.0990 8.2114 8.4561 8.5097 k = 0.5000 0.0082 0.6007 ( 1232 PWs) bands (ev): -6.3301 -6.3292 -1.6511 -1.1872 0.2315 1.2741 1.3710 1.5705 6.9213 7.4864 7.5077 7.6658 8.0746 8.2483 8.4652 8.5208 k = 0.5000 0.0165 0.5890 ( 1232 PWs) bands (ev): -6.3326 -6.3317 -1.6487 -1.1848 0.2294 1.2853 1.3523 1.6037 6.8910 7.4569 7.4982 7.6650 8.0419 8.3209 8.4917 8.5529 k = 0.5000 0.0247 0.5774 ( 1236 PWs) bands (ev): -6.3368 -6.3360 -1.6448 -1.1810 0.2264 1.2955 1.3396 1.6486 6.8456 7.4113 7.4780 7.6590 8.0295 8.4053 8.5335 8.6034 k = 0.5000 0.0330 0.5657 ( 1238 PWs) bands (ev): -6.3426 -6.3418 -1.6396 -1.1762 0.2237 1.2858 1.3558 1.7004 6.7896 7.3536 7.4474 7.6414 8.0461 8.4959 8.5880 8.6690 k = 0.5000 0.0412 0.5541 ( 1236 PWs) bands (ev): -6.3498 -6.3491 -1.6331 -1.1708 0.2224 1.2681 1.3906 1.7568 6.7268 7.2873 7.4094 7.6116 8.0895 8.5901 8.6524 8.7469 k = 0.5000 0.0495 0.5424 ( 1234 PWs) bands (ev): -6.3584 -6.3578 -1.6256 -1.1653 0.2236 1.2524 1.4341 1.8164 6.6596 7.2150 7.3668 7.5738 8.1522 8.6858 8.7247 8.8351 k = 0.5000 0.0577 0.5307 ( 1236 PWs) bands (ev): -6.3685 -6.3679 -1.6174 -1.1603 0.2288 1.2414 1.4838 1.8786 6.5899 7.1388 7.3221 7.5324 8.2269 8.7806 8.8043 8.9317 k = 0.5000 0.0660 0.5191 ( 1240 PWs) bands (ev): -6.3798 -6.3793 -1.6087 -1.1564 0.2390 1.2359 1.5383 1.9427 6.5186 7.0599 7.2769 7.4905 8.3088 8.8694 8.8933 9.0351 k = 0.5000 0.0742 0.5074 ( 1234 PWs) bands (ev): -6.3920 -6.3917 -1.5997 -1.1542 0.2553 1.2365 1.5969 2.0082 6.4465 6.9792 7.2326 7.4499 8.3939 8.9523 8.9889 9.1438 k = 0.5000 0.0825 0.4957 ( 1238 PWs) bands (ev): -6.4054 -6.4052 -1.5908 -1.1541 0.2787 1.2436 1.6587 2.0747 6.3739 6.8971 7.1901 7.4116 8.4788 9.0313 9.0854 9.2563 k = 0.5000 0.0907 0.4841 ( 1238 PWs) bands (ev): -6.4196 -6.4194 -1.5821 -1.1565 0.3096 1.2574 1.7231 2.1417 6.3009 6.8139 7.1502 7.3764 8.5598 9.1050 9.1798 9.3714 k = 0.5000 0.0990 0.4724 ( 1238 PWs) bands (ev): -6.4344 -6.4344 -1.5739 -1.1616 0.3485 1.2781 1.7896 2.2090 6.2275 6.7296 7.1135 7.3448 8.6315 9.1701 9.2686 9.4873 k = 0.5000 0.1072 0.4607 ( 1238 PWs) bands (ev): -6.4499 -6.4498 -1.5664 -1.1693 0.3956 1.3059 1.8576 2.2761 6.1536 6.6443 7.0806 7.3170 8.6865 9.2230 9.3469 9.6025 k = 0.5000 0.1155 0.4491 ( 1240 PWs) bands (ev): -6.4659 -6.4657 -1.5597 -1.1797 0.4507 1.3406 1.9268 2.3426 6.0790 6.5575 7.0520 7.2934 8.7148 9.2592 9.4087 9.7151 k = 0.5000 0.1237 0.4374 ( 1246 PWs) bands (ev): -6.4821 -6.4819 -1.5540 -1.1925 0.5135 1.3822 1.9967 2.4084 6.0034 6.4691 7.0281 7.2741 8.7075 9.2680 9.4549 9.8239 k = 0.5000 0.1320 0.4257 ( 1240 PWs) bands (ev): -6.4984 -6.4980 -1.5491 -1.2073 0.5839 1.4305 2.0670 2.4729 5.9264 6.3786 7.0093 7.2594 8.6624 9.2299 9.5029 9.9299 k = 0.5000 0.1402 0.4141 ( 1244 PWs) bands (ev): -6.5147 -6.5143 -1.5453 -1.2239 0.6611 1.4851 2.1376 2.5361 5.8476 6.2857 6.9959 7.2491 8.5860 9.1416 9.5660 10.0350 k = 0.5000 0.1485 0.4024 ( 1244 PWs) bands (ev): -6.5309 -6.5304 -1.5424 -1.2419 0.7446 1.5455 2.2082 2.5977 5.7665 6.1900 6.9881 7.2435 8.4887 9.0202 9.6416 10.1402 k = 0.5000 0.1567 0.3908 ( 1244 PWs) bands (ev): -6.5468 -6.5463 -1.5403 -1.2608 0.8339 1.6112 2.2787 2.6575 5.6828 6.0909 6.9861 7.2424 8.3801 8.8821 9.7237 10.2445 k = 0.5000 0.1650 0.3791 ( 1242 PWs) bands (ev): -6.5623 -6.5617 -1.5391 -1.2805 0.9282 1.6815 2.3491 2.7153 5.5960 5.9881 6.9900 7.2457 8.2674 8.7378 9.8068 10.3451 k = 0.5000 0.1732 0.3674 ( 1236 PWs) bands (ev): -6.5772 -6.5766 -1.5384 -1.3004 1.0268 1.7553 2.4195 2.7712 5.5057 5.8814 6.9998 7.2533 8.1555 8.5936 9.8867 10.4374 k = 0.5000 0.1815 0.3558 ( 1240 PWs) bands (ev): -6.5917 -6.5911 -1.5382 -1.3204 1.1290 1.8315 2.4902 2.8253 5.4117 5.7706 7.0153 7.2648 8.0480 8.4531 9.9594 10.5151 k = 0.5000 0.1897 0.3441 ( 1238 PWs) bands (ev): -6.6054 -6.6048 -1.5384 -1.3403 1.2340 1.9088 2.5617 2.8777 5.3138 5.6556 7.0363 7.2798 7.9473 8.3190 10.0210 10.5698 k = 0.5000 0.1979 0.3324 ( 1236 PWs) bands (ev): -6.6183 -6.6177 -1.5387 -1.3597 1.3409 1.9854 2.6346 2.9288 5.2121 5.5368 7.0623 7.2978 7.8549 8.1928 10.0681 10.5935 k = 0.5000 0.2062 0.3208 ( 1236 PWs) bands (ev): -6.6304 -6.6298 -1.5390 -1.3786 1.4487 2.0594 2.7096 2.9789 5.1069 5.4144 7.0928 7.3178 7.7720 8.0758 10.0979 10.5826 k = 0.5000 0.2144 0.3091 ( 1236 PWs) bands (ev): -6.6416 -6.6410 -1.5391 -1.3967 1.5564 2.1286 2.7876 3.0286 4.9989 5.2891 7.1270 7.3390 7.6995 7.9687 10.1094 10.5406 k = 0.5000 0.2227 0.2974 ( 1238 PWs) bands (ev): -6.6517 -6.6512 -1.5390 -1.4139 1.6626 2.1909 2.8693 3.0784 4.8889 5.1617 7.1638 7.3596 7.6382 7.8722 10.1039 10.4763 k = 0.5000 0.2309 0.2858 ( 1238 PWs) bands (ev): -6.6608 -6.6603 -1.5383 -1.4301 1.7661 2.2443 2.9550 3.1289 4.7785 5.0332 7.2022 7.3775 7.5894 7.7867 10.0848 10.3991 k = 0.5000 0.2392 0.2741 ( 1230 PWs) bands (ev): -6.6687 -6.6682 -1.5371 -1.4453 1.8654 2.2872 3.0439 3.1806 4.6698 4.9050 7.2406 7.3898 7.5547 7.7126 10.0570 10.3169 k = 0.5000 0.2474 0.2624 ( 1234 PWs) bands (ev): -6.6755 -6.6751 -1.5352 -1.4593 1.9589 2.3185 3.1345 3.2336 4.5655 4.7788 7.2769 7.3937 7.5354 7.6503 10.0258 10.2358 k = 0.5000 0.2557 0.2508 ( 1238 PWs) bands (ev): -6.6812 -6.6809 -1.5325 -1.4722 2.0449 2.3377 3.2235 3.2871 4.4697 4.6570 7.3089 7.3901 7.5290 7.6006 9.9964 10.1604 k = 0.5000 0.2639 0.2391 ( 1236 PWs) bands (ev): -6.6856 -6.6853 -1.5288 -1.4839 2.1221 2.3443 3.3058 3.3392 4.3882 4.5432 7.3339 7.3835 7.5294 7.5645 9.9730 10.0940 k = 0.5000 0.2722 0.2275 ( 1234 PWs) bands (ev): -6.6887 -6.6885 -1.5242 -1.4943 2.1890 2.3383 3.3740 3.3860 4.3291 4.4425 7.3503 7.3774 7.5311 7.5426 9.9594 10.0391 k = 0.5000 0.2804 0.2158 ( 1226 PWs) bands (ev): -6.6904 -6.6903 -1.5184 -1.5035 2.2447 2.3196 3.4190 3.4207 4.3018 4.3628 7.3598 7.3720 7.5317 7.5332 9.9580 9.9976 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -6.6910 -6.6910 -1.5116 -1.5116 2.2883 2.2883 3.4343 3.4343 4.3133 4.3133 7.3663 7.3663 7.5313 7.5313 9.9705 9.9705 k = 0.5000 0.2887 0.2041 ( 1224 PWs) bands (ev): -6.6910 -6.6910 -1.5116 -1.5116 2.2883 2.2883 3.4343 3.4343 4.3133 4.3133 7.3663 7.3663 7.5313 7.5313 9.9705 9.9705 k = 0.4958 0.2863 0.2177 ( 1224 PWs) bands (ev): -6.6904 -6.6903 -1.5185 -1.5034 2.2441 2.3199 3.4188 3.4204 4.3020 4.3635 7.3598 7.3720 7.5323 7.5326 9.9579 9.9979 k = 0.4917 0.2839 0.2313 ( 1233 PWs) bands (ev): -6.6886 -6.6884 -1.5243 -1.4941 2.1877 2.3385 3.3734 3.3845 4.3301 4.4444 7.3510 7.3762 7.5362 7.5382 9.9595 10.0401 k = 0.4875 0.2815 0.2449 ( 1238 PWs) bands (ev): -6.6855 -6.6852 -1.5289 -1.4835 2.1198 2.3442 3.3054 3.3357 4.3907 4.5462 7.3380 7.3762 7.5462 7.5512 9.9736 10.0958 k = 0.4833 0.2791 0.2586 ( 1238 PWs) bands (ev): -6.6810 -6.6807 -1.5326 -1.4717 2.0415 2.3369 3.2243 3.2808 4.4743 4.6608 7.3198 7.3692 7.5664 7.5742 9.9974 10.1633 k = 0.4792 0.2766 0.2722 ( 1233 PWs) bands (ev): -6.6752 -6.6748 -1.5353 -1.4586 1.9541 2.3166 3.1380 3.2236 4.5726 4.7822 7.2975 7.3546 7.5986 7.6081 10.0272 10.2398 k = 0.4750 0.2742 0.2858 ( 1235 PWs) bands (ev): -6.6683 -6.6678 -1.5372 -1.4444 1.8591 2.2833 3.0523 3.1665 4.6796 4.9061 7.2736 7.3347 7.6423 7.6525 10.0581 10.3215 k = 0.4708 0.2718 0.2994 ( 1235 PWs) bands (ev): -6.6602 -6.6596 -1.5384 -1.4290 1.7580 2.2374 2.9706 3.1102 4.7909 5.0291 7.2512 7.3127 7.6963 7.7065 10.0843 10.4031 k = 0.4667 0.2694 0.3130 ( 1235 PWs) bands (ev): -6.6509 -6.6503 -1.5390 -1.4125 1.6524 2.1800 2.8949 3.0552 4.9029 5.1480 7.2337 7.2918 7.7595 7.7696 10.0995 10.4765 k = 0.4625 0.2670 0.3266 ( 1235 PWs) bands (ev): -6.6406 -6.6400 -1.5392 -1.3950 1.5438 2.1125 2.8259 3.0016 5.0124 5.2596 7.2245 7.2753 7.8308 7.8408 10.0975 10.5297 k = 0.4583 0.2646 0.3402 ( 1233 PWs) bands (ev): -6.6292 -6.6286 -1.5390 -1.3767 1.4334 2.0372 2.7631 2.9492 5.1166 5.3609 7.2271 7.2659 7.9096 7.9197 10.0736 10.5466 k = 0.4542 0.2622 0.3538 ( 1235 PWs) bands (ev): -6.6169 -6.6163 -1.5388 -1.3576 1.3225 1.9564 2.7057 2.8979 5.2127 5.4488 7.2449 7.2666 7.9951 8.0055 10.0260 10.5149 k = 0.4500 0.2598 0.3674 ( 1231 PWs) bands (ev): -6.6037 -6.6030 -1.5386 -1.3380 1.2121 1.8726 2.6525 2.8478 5.2983 5.5209 7.2798 7.2805 8.0865 8.0978 9.9562 10.4364 k = 0.4458 0.2574 0.3810 ( 1237 PWs) bands (ev): -6.5899 -6.5892 -1.5386 -1.3181 1.1034 1.7878 2.6027 2.7988 5.3711 5.5759 7.3076 7.3356 8.1832 8.1961 9.8682 10.3245 k = 0.4417 0.2550 0.3946 ( 1239 PWs) bands (ev): -6.5753 -6.5747 -1.5391 -1.2982 0.9971 1.7037 2.5554 2.7508 5.4298 5.6134 7.3510 7.4104 8.2842 8.2996 9.7669 10.1929 k = 0.4375 0.2526 0.4082 ( 1249 PWs) bands (ev): -6.5603 -6.5597 -1.5402 -1.2785 0.8943 1.6220 2.5102 2.7040 5.4739 5.6348 7.4100 7.5036 8.3885 8.4079 9.6576 10.0505 k = 0.4333 0.2502 0.4219 ( 1243 PWs) bands (ev): -6.5445 -6.5440 -1.5420 -1.2594 0.7957 1.5437 2.4667 2.6583 5.5040 5.6421 7.4834 7.6130 8.4943 8.5201 9.5457 9.9031 k = 0.4292 0.2478 0.4355 ( 1245 PWs) bands (ev): -6.5286 -6.5281 -1.5447 -1.2413 0.7023 1.4698 2.4247 2.6139 5.5212 5.6380 7.5684 7.7357 8.5988 8.6352 9.4373 9.7544 k = 0.4250 0.2454 0.4491 ( 1245 PWs) bands (ev): -6.5125 -6.5121 -1.5485 -1.2247 0.6150 1.4012 2.3842 2.5709 5.5275 5.6250 7.6613 7.8686 8.6963 8.7516 9.3416 9.6079 k = 0.4208 0.2430 0.4627 ( 1241 PWs) bands (ev): -6.4962 -6.4959 -1.5534 -1.2101 0.5346 1.3384 2.3450 2.5294 5.5249 5.6054 7.7562 8.0082 8.7753 8.8654 9.2743 9.4686 k = 0.4167 0.2406 0.4763 ( 1244 PWs) bands (ev): -6.4802 -6.4800 -1.5594 -1.1981 0.4620 1.2820 2.3072 2.4894 5.5153 5.5811 7.8454 8.1506 8.8180 8.9650 9.2589 9.3501 k = 0.4125 0.2382 0.4899 ( 1244 PWs) bands (ev): -6.4644 -6.4643 -1.5666 -1.1891 0.3980 1.2323 2.2710 2.4511 5.5005 5.5539 7.9177 8.2899 8.8240 9.0084 9.2978 9.3052 k = 0.4083 0.2358 0.5035 ( 1244 PWs) bands (ev): -6.4491 -6.4490 -1.5749 -1.1836 0.3434 1.1896 2.2363 2.4147 5.4821 5.5248 7.9590 8.4141 8.8248 8.9630 9.3540 9.3926 k = 0.4042 0.2333 0.5171 ( 1246 PWs) bands (ev): -6.4345 -6.4344 -1.5840 -1.1820 0.2987 1.1540 2.2032 2.3802 5.4613 5.4950 7.9583 8.4915 8.8506 8.9158 9.4607 9.4995 k = 0.4000 0.2309 0.5307 ( 1242 PWs) bands (ev): -6.4206 -6.4205 -1.5938 -1.1844 0.2645 1.1257 2.1720 2.3476 5.4391 5.4652 7.9159 8.4758 8.9095 8.9471 9.5805 9.6141 k = 0.3958 0.2285 0.5443 ( 1242 PWs) bands (ev): -6.4078 -6.4076 -1.6040 -1.1906 0.2407 1.1044 2.1426 2.3173 5.4164 5.4360 7.8418 8.3863 8.9933 9.0447 9.7027 9.7305 k = 0.3917 0.2261 0.5579 ( 1240 PWs) bands (ev): -6.3962 -6.3959 -1.6142 -1.2004 0.2273 1.0902 2.1153 2.2891 5.3939 5.4078 7.7477 8.2683 9.0899 9.1631 9.8228 9.8449 k = 0.3875 0.2237 0.5715 ( 1248 PWs) bands (ev): -6.3861 -6.3857 -1.6240 -1.2131 0.2238 1.0827 2.0901 2.2633 5.3720 5.3811 7.6420 8.1410 9.1886 9.2813 9.9375 9.9542 k = 0.3833 0.2213 0.5852 ( 1244 PWs) bands (ev): -6.3774 -6.3769 -1.6330 -1.2279 0.2296 1.0816 2.0672 2.2399 5.3514 5.3562 7.5299 8.0111 9.2814 9.3899 10.0435 10.0556 k = 0.3792 0.2189 0.5988 ( 1246 PWs) bands (ev): -6.3705 -6.3700 -1.6406 -1.2439 0.2438 1.0867 2.0466 2.2190 5.3321 5.3333 7.4148 7.8813 9.3623 9.4836 10.1372 10.1466 k = 0.3750 0.2165 0.6124 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3125 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.6250-0.0722 0.4082 ( 1250 PWs) bands (ev): -6.3655 -6.3650 -1.6465 -1.2599 0.2657 1.0974 2.0286 2.2007 5.3126 5.3146 7.2987 7.7531 9.4275 9.5596 10.2161 10.2251 k = 0.6181-0.0842 0.4082 ( 1246 PWs) bands (ev): -6.3593 -6.3587 -1.6540 -1.2864 0.3111 1.1216 2.0022 2.1738 5.2804 5.2873 7.1053 7.5424 9.5238 9.6716 10.3349 10.3464 k = 0.6111-0.0962 0.4082 ( 1248 PWs) bands (ev): -6.3542 -6.3537 -1.6603 -1.3130 0.3621 1.1491 1.9791 2.1494 5.2493 5.2608 6.9133 7.3353 9.6229 9.7848 10.4554 10.4700 k = 0.6042-0.1083 0.4082 ( 1248 PWs) bands (ev): -6.3501 -6.3495 -1.6656 -1.3394 0.4182 1.1790 1.9598 2.1279 5.2193 5.2354 6.7241 7.1324 9.7242 9.8984 10.5770 10.5954 k = 0.5972-0.1203 0.4082 ( 1248 PWs) bands (ev): -6.3468 -6.3462 -1.6700 -1.3655 0.4784 1.2103 1.9450 2.1093 5.1906 5.2109 6.5391 6.9345 9.8270 10.0117 10.6997 10.7222 k = 0.5903-0.1323 0.4082 ( 1248 PWs) bands (ev): -6.3442 -6.3436 -1.6735 -1.3911 0.5420 1.2415 1.9354 2.0940 5.1630 5.1876 6.3594 6.7424 9.9307 10.1242 10.8231 10.8497 k = 0.5833-0.1443 0.4082 ( 1244 PWs) bands (ev): -6.3422 -6.3417 -1.6761 -1.4161 0.6082 1.2713 1.9317 2.0821 5.1365 5.1653 6.1862 6.5566 10.0347 10.2349 10.9469 10.9776 k = 0.5764-0.1564 0.4082 ( 1248 PWs) bands (ev): -6.3409 -6.3404 -1.6778 -1.4403 0.6758 1.2981 1.9347 2.0738 5.1112 5.1439 6.0207 6.3780 10.1382 10.3430 11.0709 11.1053 k = 0.5694-0.1684 0.4082 ( 1244 PWs) bands (ev): -6.3399 -6.3395 -1.6787 -1.4637 0.7440 1.3204 1.9447 2.0692 5.0868 5.1233 5.8645 6.2076 10.2407 10.4474 11.1947 11.2322 k = 0.5625-0.1804 0.4082 ( 1244 PWs) bands (ev): -6.3394 -6.3389 -1.6788 -1.4861 0.8116 1.3374 1.9617 2.0685 5.0633 5.1031 5.7193 6.0464 10.3413 10.5468 11.3178 11.3576 k = 0.5556-0.1925 0.4082 ( 1248 PWs) bands (ev): -6.3392 -6.3388 -1.6779 -1.5073 0.8777 1.3483 1.9846 2.0717 5.0404 5.0825 5.5872 5.8956 10.4391 10.6399 11.4399 11.4808 k = 0.5486-0.2045 0.4082 ( 1248 PWs) bands (ev): -6.3392 -6.3388 -1.6760 -1.5274 0.9411 1.3534 2.0120 2.0785 5.0179 5.0605 5.4710 5.7566 10.5331 10.7251 11.5600 11.6007 k = 0.5417-0.2165 0.4082 ( 1252 PWs) bands (ev): -6.3393 -6.3390 -1.6732 -1.5463 1.0009 1.3530 2.0418 2.0886 4.9954 5.0355 5.3741 5.6311 10.6221 10.8006 11.6772 11.7160 k = 0.5347-0.2285 0.4082 ( 1250 PWs) bands (ev): -6.3394 -6.3392 -1.6693 -1.5640 1.0565 1.3477 2.0716 2.1012 4.9729 5.0060 5.2996 5.5208 10.7047 10.8648 11.7899 11.8248 k = 0.5278-0.2406 0.4082 ( 1248 PWs) bands (ev): -6.3396 -6.3394 -1.6643 -1.5803 1.1071 1.3379 2.0991 2.1151 4.9503 4.9727 5.2488 5.4271 10.7795 10.9159 11.8955 11.9248 k = 0.5208-0.2526 0.4082 ( 1248 PWs) bands (ev): -6.3398 -6.3396 -1.6582 -1.5953 1.1526 1.3240 2.1222 2.1290 4.9285 4.9397 5.2194 5.3510 10.8448 10.9524 11.9899 12.0123 k = 0.5139-0.2646 0.4082 ( 1238 PWs) bands (ev): -6.3398 -6.3397 -1.6508 -1.6090 1.1928 1.3062 2.1393 2.1411 4.9093 4.9126 5.2071 5.2925 10.8989 10.9734 12.0675 12.0822 k = 0.5069-0.2766 0.4082 ( 1234 PWs) bands (ev): -6.3398 -6.3397 -1.6423 -1.6214 1.2280 1.2844 2.1496 2.1496 4.8954 4.8955 5.2087 5.2504 10.9401 10.9782 12.1204 12.1275 k = 0.5000-0.2887 0.4082 ( 1234 PWs) bands (ev): -6.3398 -6.3398 -1.6325 -1.6325 1.2584 1.2584 2.1528 2.1528 4.8900 4.8900 5.2229 5.2229 10.9669 10.9669 12.1413 12.1413 Writing output data file AlBi.save init_run : 0.15s CPU 0.53s WALL ( 1 calls) electrons : 31.32s CPU 31.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 31.32s CPU 31.98s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 328 calls) cegterg : 29.56s CPU 30.02s WALL ( 567 calls) Called by sum_band: Called by *egterg: h_psi : 17.72s CPU 21.37s WALL ( 9111 calls) s_psi : 0.95s CPU 1.08s WALL ( 9111 calls) g_psi : 0.03s CPU 0.04s WALL ( 8216 calls) cdiaghg : 5.91s CPU 6.13s WALL ( 8544 calls) cegterg:over : 1.04s CPU 1.08s WALL ( 8216 calls) cegterg:upda : 0.27s CPU 0.27s WALL ( 8216 calls) cegterg:last : 0.21s CPU 0.20s WALL ( 1834 calls) Called by h_psi: h_psi:vloc : 16.11s CPU 19.68s WALL ( 9111 calls) h_psi:vnl : 1.60s CPU 1.66s WALL ( 9111 calls) add_vuspsi : 0.67s CPU 0.78s WALL ( 9111 calls) General routines calbec : 0.91s CPU 0.86s WALL ( 9111 calls) fft : 0.01s CPU 0.05s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.49s CPU 18.86s WALL ( 345128 calls) interpolate : 0.00s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.03s WALL ( 656 calls) Parallel routines fft_scatter : 11.24s CPU 13.30s WALL ( 345151 calls) PWSCF : 37.78s CPU 41.27s WALL This run was terminated on: 14:26:40 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=