Program PWSCF v.5.1.1 starts on 26Aug2015 at 7:39:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HgTe.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 18 5 1349 352 56 Max 47 19 6 1354 373 60 Sum 2125 877 253 64875 17261 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.6308 a.u. unit-cell volume = 454.6031 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.630762 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 Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Te 6.00 127.60000 Te( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0000000 0.0816327), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 -0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 -0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 0.0000000 0.1938775), 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 0.3061224), wk = 0.0030488 k( 32) = ( 0.3163265 0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 -0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 -0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 -0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 -0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 -0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 -0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 -0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 -0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461539 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 0.2163462), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441861 0.2441861), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 64875 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 17261 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 94, 26) NL pseudopotentials 0.05 Mb ( 47, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1352) G-vector shells 0.00 Mb ( 424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 94, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./HgTe.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.4 secs Computing kpt #: 2 total cpu time spent up to now is 41.9 secs Computing kpt #: 3 total cpu time spent up to now is 42.4 secs Computing kpt #: 4 total cpu time spent up to now is 43.2 secs Computing kpt #: 5 total cpu time spent up to now is 43.7 secs Computing kpt #: 6 total cpu time spent up to now is 44.2 secs Computing kpt #: 7 total cpu time spent up to now is 44.7 secs Computing kpt #: 8 total cpu time spent up to now is 45.2 secs Computing kpt #: 9 total cpu time spent up to now is 45.8 secs Computing kpt #: 10 total cpu time spent up to now is 46.3 secs Computing kpt #: 11 total cpu time spent up to now is 46.8 secs Computing kpt #: 12 total cpu time spent up to now is 47.3 secs Computing kpt #: 13 total cpu time spent up to now is 47.8 secs Computing kpt #: 14 total cpu time spent up to now is 48.3 secs Computing kpt #: 15 total cpu time spent up to now is 48.8 secs Computing kpt #: 16 total cpu time spent up to now is 49.4 secs Computing kpt #: 17 total cpu time spent up to now is 49.9 secs Computing kpt #: 18 total cpu time spent up to now is 50.5 secs Computing kpt #: 19 total cpu time spent up to now is 51.0 secs Computing kpt #: 20 total cpu time spent up to now is 51.6 secs Computing kpt #: 21 total cpu time spent up to now is 52.2 secs Computing kpt #: 22 total cpu time spent up to now is 52.8 secs Computing kpt #: 23 total cpu time spent up to now is 53.4 secs Computing kpt #: 24 total cpu time spent up to now is 54.1 secs Computing kpt #: 25 total cpu time spent up to now is 54.7 secs Computing kpt #: 26 total cpu time spent up to now is 55.4 secs Computing kpt #: 27 total cpu time spent up to now is 56.0 secs Computing kpt #: 28 total cpu time spent up to now is 57.0 secs Computing kpt #: 29 total cpu time spent up to now is 57.9 secs Computing kpt #: 30 total cpu time spent up to now is 58.7 secs Computing kpt #: 31 total cpu time spent up to now is 59.4 secs Computing kpt #: 32 total cpu time spent up to now is 60.1 secs Computing kpt #: 33 total cpu time spent up to now is 60.9 secs Computing kpt #: 34 total cpu time spent up to now is 61.5 secs Computing kpt #: 35 total cpu time spent up to now is 62.5 secs Computing kpt #: 36 total cpu time spent up to now is 63.3 secs Computing kpt #: 37 total cpu time spent up to now is 64.5 secs Computing kpt #: 38 total cpu time spent up to now is 65.2 secs Computing kpt #: 39 total cpu time spent up to now is 65.9 secs Computing kpt #: 40 total cpu time spent up to now is 66.6 secs Computing kpt #: 41 total cpu time spent up to now is 67.3 secs Computing kpt #: 42 total cpu time spent up to now is 67.9 secs Computing kpt #: 43 total cpu time spent up to now is 68.5 secs Computing kpt #: 44 total cpu time spent up to now is 69.2 secs Computing kpt #: 45 total cpu time spent up to now is 69.8 secs Computing kpt #: 46 total cpu time spent up to now is 70.7 secs Computing kpt #: 47 total cpu time spent up to now is 71.4 secs Computing kpt #: 48 total cpu time spent up to now is 72.5 secs Computing kpt #: 49 total cpu time spent up to now is 73.3 secs Computing kpt #: 50 total cpu time spent up to now is 73.9 secs Computing kpt #: 51 total cpu time spent up to now is 74.9 secs Computing kpt #: 52 total cpu time spent up to now is 75.6 secs Computing kpt #: 53 total cpu time spent up to now is 76.3 secs Computing kpt #: 54 total cpu time spent up to now is 77.1 secs Computing kpt #: 55 total cpu time spent up to now is 77.8 secs Computing kpt #: 56 total cpu time spent up to now is 79.1 secs Computing kpt #: 57 total cpu time spent up to now is 79.8 secs Computing kpt #: 58 total cpu time spent up to now is 80.6 secs Computing kpt #: 59 total cpu time spent up to now is 81.3 secs Computing kpt #: 60 total cpu time spent up to now is 82.0 secs Computing kpt #: 61 total cpu time spent up to now is 82.6 secs Computing kpt #: 62 total cpu time spent up to now is 83.2 secs Computing kpt #: 63 total cpu time spent up to now is 83.8 secs Computing kpt #: 64 total cpu time spent up to now is 84.4 secs Computing kpt #: 65 total cpu time spent up to now is 85.1 secs Computing kpt #: 66 total cpu time spent up to now is 86.0 secs Computing kpt #: 67 total cpu time spent up to now is 86.6 secs Computing kpt #: 68 total cpu time spent up to now is 87.7 secs Computing kpt #: 69 total cpu time spent up to now is 89.0 secs Computing kpt #: 70 total cpu time spent up to now is 89.9 secs Computing kpt #: 71 total cpu time spent up to now is 90.6 secs Computing kpt #: 72 total cpu time spent up to now is 91.3 secs Computing kpt #: 73 total cpu time spent up to now is 92.0 secs Computing kpt #: 74 total cpu time spent up to now is 93.2 secs Computing kpt #: 75 total cpu time spent up to now is 93.9 secs Computing kpt #: 76 total cpu time spent up to now is 94.9 secs Computing kpt #: 77 total cpu time spent up to now is 95.5 secs Computing kpt #: 78 total cpu time spent up to now is 96.1 secs Computing kpt #: 79 total cpu time spent up to now is 96.7 secs Computing kpt #: 80 total cpu time spent up to now is 97.4 secs Computing kpt #: 81 total cpu time spent up to now is 98.0 secs Computing kpt #: 82 total cpu time spent up to now is 98.5 secs Computing kpt #: 83 total cpu time spent up to now is 99.2 secs Computing kpt #: 84 total cpu time spent up to now is 99.7 secs Computing kpt #: 85 total cpu time spent up to now is 100.3 secs Computing kpt #: 86 total cpu time spent up to now is 101.0 secs Computing kpt #: 87 total cpu time spent up to now is 102.0 secs Computing kpt #: 88 total cpu time spent up to now is 102.7 secs Computing kpt #: 89 total cpu time spent up to now is 103.9 secs Computing kpt #: 90 total cpu time spent up to now is 104.7 secs Computing kpt #: 91 total cpu time spent up to now is 105.8 secs Computing kpt #: 92 total cpu time spent up to now is 106.6 secs Computing kpt #: 93 total cpu time spent up to now is 107.7 secs Computing kpt #: 94 total cpu time spent up to now is 108.5 secs Computing kpt #: 95 total cpu time spent up to now is 109.4 secs Computing kpt #: 96 total cpu time spent up to now is 110.4 secs Computing kpt #: 97 total cpu time spent up to now is 111.6 secs Computing kpt #: 98 total cpu time spent up to now is 112.7 secs Computing kpt #: 99 total cpu time spent up to now is 113.6 secs Computing kpt #: 100 total cpu time spent up to now is 114.4 secs Computing kpt #: 101 total cpu time spent up to now is 115.4 secs Computing kpt #: 102 total cpu time spent up to now is 116.1 secs Computing kpt #: 103 total cpu time spent up to now is 117.2 secs Computing kpt #: 104 total cpu time spent up to now is 118.3 secs Computing kpt #: 105 total cpu time spent up to now is 118.9 secs Computing kpt #: 106 total cpu time spent up to now is 119.9 secs Computing kpt #: 107 total cpu time spent up to now is 120.5 secs Computing kpt #: 108 total cpu time spent up to now is 121.6 secs Computing kpt #: 109 total cpu time spent up to now is 122.2 secs Computing kpt #: 110 total cpu time spent up to now is 123.5 secs Computing kpt #: 111 total cpu time spent up to now is 124.1 secs Computing kpt #: 112 total cpu time spent up to now is 124.6 secs Computing kpt #: 113 total cpu time spent up to now is 125.7 secs Computing kpt #: 114 total cpu time spent up to now is 126.3 secs Computing kpt #: 115 total cpu time spent up to now is 127.1 secs Computing kpt #: 116 total cpu time spent up to now is 128.0 secs Computing kpt #: 117 total cpu time spent up to now is 128.8 secs Computing kpt #: 118 total cpu time spent up to now is 130.2 secs Computing kpt #: 119 total cpu time spent up to now is 131.5 secs Computing kpt #: 120 total cpu time spent up to now is 132.9 secs Computing kpt #: 121 total cpu time spent up to now is 133.9 secs Computing kpt #: 122 total cpu time spent up to now is 134.6 secs Computing kpt #: 123 total cpu time spent up to now is 135.9 secs Computing kpt #: 124 total cpu time spent up to now is 136.5 secs Computing kpt #: 125 total cpu time spent up to now is 137.0 secs Computing kpt #: 126 total cpu time spent up to now is 137.6 secs Computing kpt #: 127 total cpu time spent up to now is 138.1 secs Computing kpt #: 128 total cpu time spent up to now is 138.7 secs Computing kpt #: 129 total cpu time spent up to now is 139.4 secs Computing kpt #: 130 total cpu time spent up to now is 139.9 secs Computing kpt #: 131 total cpu time spent up to now is 140.9 secs Computing kpt #: 132 total cpu time spent up to now is 141.8 secs Computing kpt #: 133 total cpu time spent up to now is 142.5 secs Computing kpt #: 134 total cpu time spent up to now is 143.2 secs Computing kpt #: 135 total cpu time spent up to now is 144.0 secs Computing kpt #: 136 total cpu time spent up to now is 144.6 secs Computing kpt #: 137 total cpu time spent up to now is 145.9 secs Computing kpt #: 138 total cpu time spent up to now is 146.6 secs Computing kpt #: 139 total cpu time spent up to now is 147.2 secs Computing kpt #: 140 total cpu time spent up to now is 148.0 secs Computing kpt #: 141 total cpu time spent up to now is 148.7 secs Computing kpt #: 142 total cpu time spent up to now is 149.2 secs Computing kpt #: 143 total cpu time spent up to now is 149.8 secs Computing kpt #: 144 total cpu time spent up to now is 150.4 secs Computing kpt #: 145 total cpu time spent up to now is 150.9 secs Computing kpt #: 146 total cpu time spent up to now is 151.4 secs Computing kpt #: 147 total cpu time spent up to now is 151.9 secs Computing kpt #: 148 total cpu time spent up to now is 152.4 secs Computing kpt #: 149 total cpu time spent up to now is 152.9 secs Computing kpt #: 150 total cpu time spent up to now is 153.4 secs Computing kpt #: 151 total cpu time spent up to now is 154.3 secs Computing kpt #: 152 total cpu time spent up to now is 154.8 secs Computing kpt #: 153 total cpu time spent up to now is 155.5 secs Computing kpt #: 154 total cpu time spent up to now is 156.4 secs Computing kpt #: 155 total cpu time spent up to now is 157.2 secs Computing kpt #: 156 total cpu time spent up to now is 157.7 secs Computing kpt #: 157 total cpu time spent up to now is 158.4 secs Computing kpt #: 158 total cpu time spent up to now is 159.1 secs Computing kpt #: 159 total cpu time spent up to now is 159.7 secs Computing kpt #: 160 total cpu time spent up to now is 160.4 secs Computing kpt #: 161 total cpu time spent up to now is 161.3 secs Computing kpt #: 162 total cpu time spent up to now is 161.8 secs Computing kpt #: 163 total cpu time spent up to now is 162.5 secs Computing kpt #: 164 total cpu time spent up to now is 163.3 secs Computing kpt #: 165 total cpu time spent up to now is 164.2 secs Computing kpt #: 166 total cpu time spent up to now is 165.0 secs Computing kpt #: 167 total cpu time spent up to now is 165.7 secs Computing kpt #: 168 total cpu time spent up to now is 166.2 secs Computing kpt #: 169 total cpu time spent up to now is 166.8 secs Computing kpt #: 170 total cpu time spent up to now is 167.3 secs Computing kpt #: 171 total cpu time spent up to now is 167.9 secs Computing kpt #: 172 total cpu time spent up to now is 168.4 secs Computing kpt #: 173 total cpu time spent up to now is 169.0 secs Computing kpt #: 174 total cpu time spent up to now is 169.9 secs Computing kpt #: 175 total cpu time spent up to now is 170.5 secs Computing kpt #: 176 total cpu time spent up to now is 171.1 secs Computing kpt #: 177 total cpu time spent up to now is 171.8 secs Computing kpt #: 178 total cpu time spent up to now is 172.7 secs Computing kpt #: 179 total cpu time spent up to now is 173.5 secs Computing kpt #: 180 total cpu time spent up to now is 174.2 secs Computing kpt #: 181 total cpu time spent up to now is 174.8 secs Computing kpt #: 182 total cpu time spent up to now is 175.4 secs Computing kpt #: 183 total cpu time spent up to now is 176.1 secs Computing kpt #: 184 total cpu time spent up to now is 176.8 secs Computing kpt #: 185 total cpu time spent up to now is 177.5 secs Computing kpt #: 186 total cpu time spent up to now is 178.1 secs Computing kpt #: 187 total cpu time spent up to now is 178.9 secs Computing kpt #: 188 total cpu time spent up to now is 179.8 secs Computing kpt #: 189 total cpu time spent up to now is 180.4 secs Computing kpt #: 190 total cpu time spent up to now is 181.1 secs Computing kpt #: 191 total cpu time spent up to now is 181.7 secs Computing kpt #: 192 total cpu time spent up to now is 182.3 secs Computing kpt #: 193 total cpu time spent up to now is 183.0 secs Computing kpt #: 194 total cpu time spent up to now is 183.6 secs Computing kpt #: 195 total cpu time spent up to now is 184.5 secs Computing kpt #: 196 total cpu time spent up to now is 185.2 secs Computing kpt #: 197 total cpu time spent up to now is 186.0 secs Computing kpt #: 198 total cpu time spent up to now is 186.7 secs Computing kpt #: 199 total cpu time spent up to now is 188.0 secs Computing kpt #: 200 total cpu time spent up to now is 188.9 secs Computing kpt #: 201 total cpu time spent up to now is 189.6 secs Computing kpt #: 202 total cpu time spent up to now is 190.3 secs Computing kpt #: 203 total cpu time spent up to now is 191.1 secs Computing kpt #: 204 total cpu time spent up to now is 191.7 secs Computing kpt #: 205 total cpu time spent up to now is 192.3 secs Computing kpt #: 206 total cpu time spent up to now is 192.9 secs Computing kpt #: 207 total cpu time spent up to now is 193.5 secs Computing kpt #: 208 total cpu time spent up to now is 194.1 secs Computing kpt #: 209 total cpu time spent up to now is 194.8 secs Computing kpt #: 210 total cpu time spent up to now is 195.5 secs Computing kpt #: 211 total cpu time spent up to now is 196.1 secs Computing kpt #: 212 total cpu time spent up to now is 196.9 secs Computing kpt #: 213 total cpu time spent up to now is 197.6 secs Computing kpt #: 214 total cpu time spent up to now is 198.2 secs Computing kpt #: 215 total cpu time spent up to now is 198.8 secs Computing kpt #: 216 total cpu time spent up to now is 199.5 secs Computing kpt #: 217 total cpu time spent up to now is 200.2 secs Computing kpt #: 218 total cpu time spent up to now is 201.0 secs Computing kpt #: 219 total cpu time spent up to now is 201.9 secs Computing kpt #: 220 total cpu time spent up to now is 202.9 secs Computing kpt #: 221 total cpu time spent up to now is 203.8 secs Computing kpt #: 222 total cpu time spent up to now is 204.5 secs Computing kpt #: 223 total cpu time spent up to now is 205.3 secs Computing kpt #: 224 total cpu time spent up to now is 206.0 secs Computing kpt #: 225 total cpu time spent up to now is 206.8 secs Computing kpt #: 226 total cpu time spent up to now is 207.6 secs Computing kpt #: 227 total cpu time spent up to now is 208.3 secs Computing kpt #: 228 total cpu time spent up to now is 208.9 secs Computing kpt #: 229 total cpu time spent up to now is 209.6 secs Computing kpt #: 230 total cpu time spent up to now is 210.7 secs Computing kpt #: 231 total cpu time spent up to now is 211.5 secs Computing kpt #: 232 total cpu time spent up to now is 212.2 secs Computing kpt #: 233 total cpu time spent up to now is 212.9 secs Computing kpt #: 234 total cpu time spent up to now is 213.5 secs Computing kpt #: 235 total cpu time spent up to now is 214.1 secs Computing kpt #: 236 total cpu time spent up to now is 214.7 secs Computing kpt #: 237 total cpu time spent up to now is 215.4 secs Computing kpt #: 238 total cpu time spent up to now is 216.0 secs Computing kpt #: 239 total cpu time spent up to now is 216.7 secs Computing kpt #: 240 total cpu time spent up to now is 217.3 secs Computing kpt #: 241 total cpu time spent up to now is 217.9 secs Computing kpt #: 242 total cpu time spent up to now is 218.5 secs Computing kpt #: 243 total cpu time spent up to now is 219.2 secs Computing kpt #: 244 total cpu time spent up to now is 220.2 secs Computing kpt #: 245 total cpu time spent up to now is 221.3 secs Computing kpt #: 246 total cpu time spent up to now is 222.4 secs Computing kpt #: 247 total cpu time spent up to now is 223.6 secs Computing kpt #: 248 total cpu time spent up to now is 224.8 secs Computing kpt #: 249 total cpu time spent up to now is 225.9 secs Computing kpt #: 250 total cpu time spent up to now is 226.6 secs Computing kpt #: 251 total cpu time spent up to now is 227.3 secs Computing kpt #: 252 total cpu time spent up to now is 228.0 secs Computing kpt #: 253 total cpu time spent up to now is 228.7 secs Computing kpt #: 254 total cpu time spent up to now is 229.4 secs Computing kpt #: 255 total cpu time spent up to now is 230.2 secs Computing kpt #: 256 total cpu time spent up to now is 230.9 secs Computing kpt #: 257 total cpu time spent up to now is 232.2 secs Computing kpt #: 258 total cpu time spent up to now is 233.0 secs Computing kpt #: 259 total cpu time spent up to now is 233.8 secs Computing kpt #: 260 total cpu time spent up to now is 234.8 secs Computing kpt #: 261 total cpu time spent up to now is 235.6 secs Computing kpt #: 262 total cpu time spent up to now is 236.3 secs Computing kpt #: 263 total cpu time spent up to now is 237.2 secs Computing kpt #: 264 total cpu time spent up to now is 238.2 secs Computing kpt #: 265 total cpu time spent up to now is 238.8 secs Computing kpt #: 266 total cpu time spent up to now is 239.4 secs Computing kpt #: 267 total cpu time spent up to now is 240.0 secs Computing kpt #: 268 total cpu time spent up to now is 240.7 secs Computing kpt #: 269 total cpu time spent up to now is 241.4 secs Computing kpt #: 270 total cpu time spent up to now is 242.0 secs Computing kpt #: 271 total cpu time spent up to now is 242.7 secs Computing kpt #: 272 total cpu time spent up to now is 243.4 secs Computing kpt #: 273 total cpu time spent up to now is 244.0 secs Computing kpt #: 274 total cpu time spent up to now is 244.7 secs Computing kpt #: 275 total cpu time spent up to now is 245.3 secs Computing kpt #: 276 total cpu time spent up to now is 246.3 secs Computing kpt #: 277 total cpu time spent up to now is 246.9 secs Computing kpt #: 278 total cpu time spent up to now is 247.5 secs Computing kpt #: 279 total cpu time spent up to now is 248.4 secs Computing kpt #: 280 total cpu time spent up to now is 249.1 secs Computing kpt #: 281 total cpu time spent up to now is 250.0 secs Computing kpt #: 282 total cpu time spent up to now is 250.6 secs Computing kpt #: 283 total cpu time spent up to now is 251.3 secs Computing kpt #: 284 total cpu time spent up to now is 251.9 secs Computing kpt #: 285 total cpu time spent up to now is 252.6 secs Computing kpt #: 286 total cpu time spent up to now is 253.2 secs Computing kpt #: 287 total cpu time spent up to now is 253.8 secs Computing kpt #: 288 total cpu time spent up to now is 254.4 secs Computing kpt #: 289 total cpu time spent up to now is 255.0 secs Computing kpt #: 290 total cpu time spent up to now is 255.7 secs Computing kpt #: 291 total cpu time spent up to now is 256.5 secs Computing kpt #: 292 total cpu time spent up to now is 257.2 secs Computing kpt #: 293 total cpu time spent up to now is 257.9 secs Computing kpt #: 294 total cpu time spent up to now is 258.5 secs Computing kpt #: 295 total cpu time spent up to now is 259.1 secs Computing kpt #: 296 total cpu time spent up to now is 259.7 secs Computing kpt #: 297 total cpu time spent up to now is 260.4 secs Computing kpt #: 298 total cpu time spent up to now is 261.0 secs Computing kpt #: 299 total cpu time spent up to now is 262.1 secs Computing kpt #: 300 total cpu time spent up to now is 263.1 secs Computing kpt #: 301 total cpu time spent up to now is 264.5 secs Computing kpt #: 302 total cpu time spent up to now is 265.4 secs Computing kpt #: 303 total cpu time spent up to now is 266.2 secs Computing kpt #: 304 total cpu time spent up to now is 266.9 secs Computing kpt #: 305 total cpu time spent up to now is 267.8 secs Computing kpt #: 306 total cpu time spent up to now is 268.6 secs Computing kpt #: 307 total cpu time spent up to now is 269.6 secs Computing kpt #: 308 total cpu time spent up to now is 270.4 secs Computing kpt #: 309 total cpu time spent up to now is 271.1 secs Computing kpt #: 310 total cpu time spent up to now is 271.8 secs Computing kpt #: 311 total cpu time spent up to now is 272.6 secs Computing kpt #: 312 total cpu time spent up to now is 273.3 secs Computing kpt #: 313 total cpu time spent up to now is 274.3 secs Computing kpt #: 314 total cpu time spent up to now is 275.1 secs Computing kpt #: 315 total cpu time spent up to now is 275.9 secs Computing kpt #: 316 total cpu time spent up to now is 277.0 secs Computing kpt #: 317 total cpu time spent up to now is 277.7 secs Computing kpt #: 318 total cpu time spent up to now is 278.4 secs Computing kpt #: 319 total cpu time spent up to now is 279.1 secs Computing kpt #: 320 total cpu time spent up to now is 279.9 secs Computing kpt #: 321 total cpu time spent up to now is 280.6 secs Computing kpt #: 322 total cpu time spent up to now is 281.4 secs Computing kpt #: 323 total cpu time spent up to now is 282.2 secs Computing kpt #: 324 total cpu time spent up to now is 282.9 secs Computing kpt #: 325 total cpu time spent up to now is 283.5 secs Computing kpt #: 326 total cpu time spent up to now is 284.2 secs Computing kpt #: 327 total cpu time spent up to now is 284.8 secs Computing kpt #: 328 total cpu time spent up to now is 285.4 secs ethr = 5.56E-11, avg # of iterations = 30.4 total cpu time spent up to now is 285.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -5.7220 -5.7220 -1.8836 -1.8836 -1.8836 -1.8836 -0.5231 -0.5231 -0.0239 -0.0239 -0.0239 -0.0239 5.5790 5.5790 5.7645 5.7645 6.5425 6.5425 6.5425 6.5425 9.6172 9.6172 10.8579 10.8579 10.8579 10.8579 k = 0.0102-0.0059 0.0083 ( 2109 PWs) bands (ev): -5.7213 -5.7213 -1.8848 -1.8848 -1.8821 -1.8821 -0.5229 -0.5229 -0.0264 -0.0264 -0.0214 -0.0214 5.5469 5.5469 5.7832 5.7832 6.5373 6.5373 6.5533 6.5533 9.6199 9.6199 10.8532 10.8532 10.8620 10.8620 k = 0.0204-0.0118 0.0167 ( 2117 PWs) bands (ev): -5.7192 -5.7192 -1.8857 -1.8857 -1.8802 -1.8802 -0.5222 -0.5222 -0.0289 -0.0289 -0.0188 -0.0188 5.4741 5.4741 5.8162 5.8162 6.5234 6.5234 6.5835 6.5835 9.6276 9.6276 10.8397 10.8397 10.8741 10.8741 k = 0.0306-0.0177 0.0250 ( 2117 PWs) bands (ev): -5.7157 -5.7157 -1.8863 -1.8863 -1.8781 -1.8781 -0.5212 -0.5212 -0.0313 -0.0313 -0.0162 -0.0162 5.3837 5.3837 5.8418 5.8418 6.5007 6.5007 6.6325 6.6325 9.6395 9.6395 10.8195 10.8195 10.8943 10.8943 k = 0.0408-0.0236 0.0333 ( 2125 PWs) bands (ev): -5.7108 -5.7108 -1.8866 -1.8866 -1.8756 -1.8756 -0.5198 -0.5198 -0.0337 -0.0337 -0.0134 -0.0134 5.2840 5.2840 5.8543 5.8543 6.4695 6.4695 6.6977 6.6977 9.6540 9.6540 10.7956 10.7956 10.9223 10.9223 k = 0.0510-0.0295 0.0417 ( 2125 PWs) bands (ev): -5.7045 -5.7045 -1.8866 -1.8866 -1.8728 -1.8728 -0.5179 -0.5179 -0.0361 -0.0361 -0.0107 -0.0107 5.1786 5.1786 5.8534 5.8534 6.4305 6.4305 6.7758 6.7758 9.6692 9.6692 10.7718 10.7718 10.9578 10.9578 k = 0.0612-0.0353 0.0500 ( 2137 PWs) bands (ev): -5.6969 -5.6969 -1.8863 -1.8863 -1.8696 -1.8696 -0.5157 -0.5157 -0.0384 -0.0384 -0.0078 -0.0078 5.0695 5.0695 5.8407 5.8407 6.3844 6.3844 6.8635 6.8635 9.6824 9.6824 10.7520 10.7520 11.0007 11.0007 k = 0.0714-0.0412 0.0583 ( 2137 PWs) bands (ev): -5.6879 -5.6879 -1.8858 -1.8858 -1.8661 -1.8661 -0.5131 -0.5131 -0.0407 -0.0407 -0.0048 -0.0048 4.9578 4.9578 5.8183 5.8183 6.3319 6.3319 6.9577 6.9577 9.6910 9.6910 10.7403 10.7403 11.0506 11.0506 k = 0.0816-0.0471 0.0667 ( 2141 PWs) bands (ev): -5.6776 -5.6776 -1.8849 -1.8849 -1.8622 -1.8622 -0.5100 -0.5100 -0.0429 -0.0429 -0.0018 -0.0018 4.8443 4.8443 5.7877 5.7877 6.2739 6.2739 7.0562 7.0562 9.6924 9.6924 10.7402 10.7402 11.1072 11.1072 k = 0.0918-0.0530 0.0750 ( 2141 PWs) bands (ev): -5.6661 -5.6661 -1.8838 -1.8838 -1.8579 -1.8579 -0.5066 -0.5066 -0.0451 -0.0451 0.0014 0.0014 4.7295 4.7295 5.7503 5.7503 6.2111 6.2111 7.1572 7.1572 9.6849 9.6849 10.7541 10.7541 11.1701 11.1701 k = 0.1020-0.0589 0.0833 ( 2141 PWs) bands (ev): -5.6533 -5.6533 -1.8825 -1.8825 -1.8533 -1.8533 -0.5028 -0.5028 -0.0473 -0.0473 0.0048 0.0048 4.6139 4.6139 5.7072 5.7072 6.1441 6.1441 7.2592 7.2592 9.6679 9.6679 10.7833 10.7833 11.2389 11.2389 k = 0.1122-0.0648 0.0916 ( 2149 PWs) bands (ev): -5.6393 -5.6393 -1.8809 -1.8809 -1.8482 -1.8482 -0.4986 -0.4986 -0.0493 -0.0493 0.0083 0.0083 4.4976 4.4976 5.6595 5.6595 6.0737 6.0737 7.3610 7.3610 9.6420 9.6420 10.8274 10.8274 11.3133 11.3133 k = 0.1224-0.0707 0.1000 ( 2149 PWs) bands (ev): -5.6241 -5.6241 -1.8791 -1.8791 -1.8427 -1.8427 -0.4941 -0.4941 -0.0512 -0.0512 0.0119 0.0119 4.3810 4.3810 5.6077 5.6077 6.0005 6.0005 7.4615 7.4615 9.6088 9.6088 10.8852 10.8852 11.3929 11.3929 k = 0.1327-0.0766 0.1083 ( 2149 PWs) bands (ev): -5.6078 -5.6078 -1.8770 -1.8770 -1.8369 -1.8369 -0.4892 -0.4892 -0.0531 -0.0531 0.0158 0.0158 4.2642 4.2642 5.5525 5.5525 5.9251 5.9251 7.5600 7.5600 9.5702 9.5702 10.9549 10.9549 11.4774 11.4774 k = 0.1429-0.0825 0.1166 ( 2145 PWs) bands (ev): -5.5905 -5.5905 -1.8747 -1.8747 -1.8305 -1.8305 -0.4840 -0.4840 -0.0547 -0.0547 0.0198 0.0198 4.1474 4.1474 5.4945 5.4945 5.8480 5.8480 7.6553 7.6553 9.5282 9.5282 11.0349 11.0349 11.5664 11.5664 k = 0.1531-0.0884 0.1250 ( 2153 PWs) bands (ev): -5.5722 -5.5722 -1.8722 -1.8722 -1.8238 -1.8238 -0.4785 -0.4785 -0.0563 -0.0563 0.0241 0.0241 4.0306 4.0306 5.4342 5.4342 5.7695 5.7695 7.7468 7.7468 9.4847 9.4847 11.1232 11.1232 11.6596 11.6596 k = 0.1633-0.0943 0.1333 ( 2145 PWs) bands (ev): -5.5529 -5.5529 -1.8695 -1.8695 -1.8165 -1.8165 -0.4727 -0.4727 -0.0576 -0.0576 0.0286 0.0286 3.9139 3.9139 5.3720 5.3720 5.6903 5.6903 7.8333 7.8333 9.4412 9.4412 11.2186 11.2186 11.7567 11.7567 k = 0.1735-0.1002 0.1416 ( 2149 PWs) bands (ev): -5.5328 -5.5328 -1.8666 -1.8666 -1.8088 -1.8088 -0.4666 -0.4666 -0.0587 -0.0587 0.0334 0.0334 3.7975 3.7975 5.3084 5.3084 5.6106 5.6106 7.9141 7.9141 9.3990 9.3990 11.3199 11.3199 11.8573 11.8573 k = 0.1837-0.1060 0.1500 ( 2157 PWs) bands (ev): -5.5118 -5.5118 -1.8636 -1.8636 -1.8006 -1.8006 -0.4603 -0.4603 -0.0595 -0.0595 0.0384 0.0384 3.6815 3.6815 5.2435 5.2435 5.5308 5.5308 7.9882 7.9882 9.3594 9.3594 11.4260 11.4260 11.9613 11.9613 k = 0.1939-0.1119 0.1583 ( 2157 PWs) bands (ev): -5.4902 -5.4902 -1.8603 -1.8603 -1.7918 -1.7918 -0.4537 -0.4537 -0.0601 -0.0601 0.0438 0.0438 3.5658 3.5658 5.1779 5.1779 5.4511 5.4511 8.0548 8.0548 9.3231 9.3231 11.5361 11.5361 12.0682 12.0682 k = 0.2041-0.1178 0.1666 ( 2161 PWs) bands (ev): -5.4678 -5.4678 -1.8570 -1.8570 -1.7825 -1.7825 -0.4469 -0.4469 -0.0603 -0.0603 0.0494 0.0494 3.4507 3.4507 5.1118 5.1118 5.3720 5.3720 8.1130 8.1130 9.2908 9.2908 11.6497 11.6497 12.1778 12.1778 k = 0.2143-0.1237 0.1750 ( 2157 PWs) bands (ev): -5.4449 -5.4449 -1.8535 -1.8535 -1.7727 -1.7727 -0.4400 -0.4400 -0.0602 -0.0602 0.0554 0.0554 3.3361 3.3361 5.0455 5.0455 5.2936 5.2936 8.1624 8.1624 9.2629 9.2629 11.7661 11.7661 12.2898 12.2898 k = 0.2245-0.1296 0.1833 ( 2157 PWs) bands (ev): -5.4215 -5.4215 -1.8499 -1.8499 -1.7623 -1.7623 -0.4330 -0.4330 -0.0597 -0.0597 0.0617 0.0617 3.2221 3.2221 4.9791 4.9791 5.2161 5.2161 8.2026 8.2026 9.2393 9.2393 11.8848 11.8848 12.4037 12.4037 k = 0.2347-0.1355 0.1916 ( 2157 PWs) bands (ev): -5.3978 -5.3978 -1.8463 -1.8463 -1.7513 -1.7513 -0.4259 -0.4259 -0.0587 -0.0587 0.0684 0.0684 3.1089 3.1089 4.9131 4.9131 5.1399 5.1399 8.2336 8.2336 9.2198 9.2198 12.0053 12.0053 12.5189 12.5189 k = 0.2449-0.1414 0.2000 ( 2161 PWs) bands (ev): -5.3737 -5.3737 -1.8426 -1.8426 -1.7398 -1.7398 -0.4187 -0.4187 -0.0572 -0.0572 0.0755 0.0755 2.9964 2.9964 4.8475 4.8475 5.0650 5.0650 8.2561 8.2561 9.2037 9.2037 12.1273 12.1273 12.6345 12.6345 k = 0.2551-0.1473 0.2083 ( 2165 PWs) bands (ev): -5.3494 -5.3494 -1.8388 -1.8388 -1.7277 -1.7277 -0.4115 -0.4115 -0.0553 -0.0553 0.0830 0.0830 2.8849 2.8849 4.7827 4.7827 4.9918 4.9918 8.2708 8.2708 9.1901 9.1901 12.2502 12.2502 12.7488 12.7488 k = 0.2653-0.1532 0.2166 ( 2165 PWs) bands (ev): -5.3250 -5.3250 -1.8350 -1.8350 -1.7150 -1.7150 -0.4044 -0.4044 -0.0528 -0.0528 0.0909 0.0909 2.7743 2.7743 4.7187 4.7187 4.9203 4.9203 8.2787 8.2787 9.1778 9.1778 12.3734 12.3734 12.8583 12.8583 k = 0.2755-0.1591 0.2250 ( 2165 PWs) bands (ev): -5.3007 -5.3007 -1.8312 -1.8312 -1.7018 -1.7018 -0.3973 -0.3973 -0.0497 -0.0497 0.0994 0.0994 2.6649 2.6649 4.6558 4.6558 4.8508 4.8508 8.2812 8.2812 9.1658 9.1658 12.4965 12.4965 12.9565 12.9565 k = 0.2857-0.1650 0.2333 ( 2165 PWs) bands (ev): -5.2764 -5.2764 -1.8275 -1.8275 -1.6880 -1.6880 -0.3903 -0.3903 -0.0460 -0.0460 0.1084 0.1084 2.5566 2.5566 4.5942 4.5942 4.7834 4.7834 8.2793 8.2793 9.1531 9.1531 12.6186 12.6186 13.0382 13.0382 k = 0.2959-0.1708 0.2416 ( 2165 PWs) bands (ev): -5.2523 -5.2523 -1.8237 -1.8237 -1.6738 -1.6738 -0.3835 -0.3835 -0.0417 -0.0417 0.1180 0.1180 2.4497 2.4497 4.5340 4.5340 4.7182 4.7182 8.2743 8.2743 9.1390 9.1390 12.7388 12.7388 13.1094 13.1094 k = 0.3061-0.1767 0.2499 ( 2165 PWs) bands (ev): -5.2286 -5.2286 -1.8201 -1.8201 -1.6590 -1.6590 -0.3769 -0.3769 -0.0368 -0.0368 0.1282 0.1282 2.3442 2.3442 4.4755 4.4755 4.6553 4.6553 8.2672 8.2672 9.1230 9.1230 12.8560 12.8560 13.1816 13.1816 k = 0.3163-0.1826 0.2583 ( 2165 PWs) bands (ev): -5.2053 -5.2053 -1.8165 -1.8165 -1.6439 -1.6439 -0.3705 -0.3705 -0.0313 -0.0313 0.1392 0.1392 2.2402 2.2402 4.4187 4.4187 4.5950 4.5950 8.2587 8.2587 9.1049 9.1049 12.9692 12.9692 13.2614 13.2614 k = 0.3265-0.1885 0.2666 ( 2165 PWs) bands (ev): -5.1825 -5.1825 -1.8130 -1.8130 -1.6284 -1.6284 -0.3644 -0.3644 -0.0253 -0.0253 0.1509 0.1509 2.1380 2.1380 4.3639 4.3639 4.5373 4.5373 8.2495 8.2495 9.0845 9.0845 13.0780 13.0780 13.3512 13.3512 k = 0.3367-0.1944 0.2749 ( 2173 PWs) bands (ev): -5.1603 -5.1603 -1.8096 -1.8096 -1.6127 -1.6127 -0.3585 -0.3585 -0.0187 -0.0187 0.1635 0.1635 2.0376 2.0376 4.3111 4.3111 4.4824 4.4824 8.2403 8.2403 9.0621 9.0621 13.1827 13.1827 13.4507 13.4507 k = 0.3469-0.2003 0.2833 ( 2157 PWs) bands (ev): -5.1389 -5.1389 -1.8063 -1.8063 -1.5968 -1.5968 -0.3530 -0.3530 -0.0117 -0.0117 0.1771 0.1771 1.9392 1.9392 4.2607 4.2607 4.4302 4.4302 8.2313 8.2313 9.0379 9.0379 13.2846 13.2846 13.5577 13.5577 k = 0.3571-0.2062 0.2916 ( 2157 PWs) bands (ev): -5.1183 -5.1183 -1.8032 -1.8032 -1.5808 -1.5808 -0.3477 -0.3477 -0.0043 -0.0043 0.1918 0.1918 1.8430 1.8430 4.2126 4.2126 4.3810 4.3810 8.2230 8.2230 9.0123 9.0123 13.3850 13.3850 13.6698 13.6698 k = 0.3673-0.2121 0.2999 ( 2157 PWs) bands (ev): -5.0986 -5.0986 -1.8002 -1.8002 -1.5650 -1.5650 -0.3428 -0.3428 0.0033 0.0033 0.2077 0.2077 1.7491 1.7491 4.1671 4.1671 4.3348 4.3348 8.2155 8.2155 8.9857 8.9857 13.4849 13.4849 13.7845 13.7845 k = 0.3776-0.2180 0.3083 ( 2156 PWs) bands (ev): -5.0800 -5.0800 -1.7974 -1.7974 -1.5493 -1.5493 -0.3382 -0.3382 0.0110 0.0110 0.2250 0.2250 1.6579 1.6579 4.1242 4.1242 4.2917 4.2917 8.2090 8.2090 8.9585 8.9585 13.5846 13.5846 13.8997 13.8997 k = 0.3878-0.2239 0.3166 ( 2160 PWs) bands (ev): -5.0626 -5.0626 -1.7948 -1.7948 -1.5340 -1.5340 -0.3339 -0.3339 0.0188 0.0188 0.2437 0.2437 1.5694 1.5694 4.0843 4.0843 4.2517 4.2517 8.2035 8.2035 8.9312 8.9312 13.6840 13.6840 14.0137 14.0137 k = 0.3980-0.2298 0.3249 ( 2168 PWs) bands (ev): -5.0463 -5.0463 -1.7924 -1.7924 -1.5192 -1.5192 -0.3300 -0.3300 0.0263 0.0263 0.2639 0.2639 1.4840 1.4840 4.0473 4.0473 4.2150 4.2150 8.1990 8.1990 8.9042 8.9042 13.7825 13.7825 14.1250 14.1250 k = 0.4082-0.2357 0.3333 ( 2160 PWs) bands (ev): -5.0313 -5.0313 -1.7902 -1.7902 -1.5051 -1.5051 -0.3264 -0.3264 0.0337 0.0337 0.2858 0.2858 1.4019 1.4019 4.0134 4.0134 4.1816 4.1816 8.1957 8.1957 8.8781 8.8781 13.8791 13.8791 14.2321 14.2321 k = 0.4184-0.2415 0.3416 ( 2160 PWs) bands (ev): -5.0177 -5.0177 -1.7882 -1.7882 -1.4918 -1.4918 -0.3232 -0.3232 0.0406 0.0406 0.3092 0.3092 1.3236 1.3236 3.9827 3.9827 4.1515 4.1515 8.1933 8.1933 8.8531 8.8531 13.9728 13.9728 14.3336 14.3336 k = 0.4286-0.2474 0.3499 ( 2160 PWs) bands (ev): -5.0055 -5.0055 -1.7864 -1.7864 -1.4796 -1.4796 -0.3204 -0.3204 0.0469 0.0469 0.3340 0.3340 1.2494 1.2494 3.9553 3.9553 4.1249 4.1249 8.1918 8.1918 8.8298 8.8298 14.0622 14.0622 14.4279 14.4279 k = 0.4388-0.2533 0.3583 ( 2168 PWs) bands (ev): -4.9949 -4.9949 -1.7848 -1.7848 -1.4687 -1.4687 -0.3179 -0.3179 0.0526 0.0526 0.3600 0.3600 1.1800 1.1800 3.9314 3.9314 4.1017 4.1017 8.1910 8.1910 8.8086 8.8086 14.1456 14.1456 14.5136 14.5136 k = 0.4490-0.2592 0.3666 ( 2168 PWs) bands (ev): -4.9857 -4.9857 -1.7835 -1.7835 -1.4591 -1.4591 -0.3157 -0.3157 0.0576 0.0576 0.3865 0.3865 1.1163 1.1163 3.9111 3.9111 4.0820 4.0820 8.1908 8.1908 8.7899 8.7899 14.2213 14.2213 14.5891 14.5891 k = 0.4592-0.2651 0.3749 ( 2168 PWs) bands (ev): -4.9782 -4.9782 -1.7824 -1.7824 -1.4510 -1.4510 -0.3140 -0.3140 0.0618 0.0618 0.4128 0.4128 1.0592 1.0592 3.8943 3.8943 4.0658 4.0658 8.1910 8.1910 8.7739 8.7739 14.2873 14.2873 14.6530 14.6530 k = 0.4694-0.2710 0.3833 ( 2176 PWs) bands (ev): -4.9723 -4.9723 -1.7816 -1.7816 -1.4445 -1.4445 -0.3126 -0.3126 0.0651 0.0651 0.4372 0.4372 1.0106 1.0106 3.8811 3.8811 4.0532 4.0532 8.1913 8.1913 8.7612 8.7612 14.3416 14.3416 14.7041 14.7041 k = 0.4796-0.2769 0.3916 ( 2184 PWs) bands (ev): -4.9681 -4.9681 -1.7809 -1.7809 -1.4399 -1.4399 -0.3116 -0.3116 0.0675 0.0675 0.4578 0.4578 0.9727 0.9727 3.8717 3.8717 4.0442 4.0442 8.1917 8.1917 8.7518 8.7518 14.3822 14.3822 14.7413 14.7413 k = 0.4898-0.2828 0.3999 ( 2192 PWs) bands (ev): -4.9655 -4.9655 -1.7806 -1.7806 -1.4370 -1.4370 -0.3110 -0.3110 0.0689 0.0689 0.4718 0.4718 0.9482 0.9482 3.8661 3.8661 4.0388 4.0388 8.1920 8.1920 8.7461 8.7461 14.4073 14.4073 14.7638 14.7638 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -4.9647 -4.9647 -1.7804 -1.7804 -1.4361 -1.4361 -0.3108 -0.3108 0.0694 0.0694 0.4768 0.4768 0.9397 0.9397 3.8642 3.8642 4.0370 4.0370 8.1921 8.1921 8.7442 8.7442 14.4158 14.4158 14.7714 14.7714 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -4.9647 -4.9647 -1.7804 -1.7804 -1.4361 -1.4361 -0.3108 -0.3108 0.0694 0.0694 0.4768 0.4768 0.9397 0.9397 3.8642 3.8642 4.0370 4.0370 8.1921 8.1921 8.7442 8.7442 14.4158 14.4158 14.7714 14.7714 k = 0.5000-0.2771 0.4164 ( 2190 PWs) bands (ev): -4.9650 -4.9644 -1.7833 -1.7773 -1.4489 -1.4235 -0.3151 -0.3054 0.0600 0.0784 0.4728 0.4814 0.9359 0.9425 3.8553 3.8704 4.0262 4.0448 8.1859 8.2061 8.7390 8.7590 14.3839 14.4206 14.7426 14.7979 k = 0.5000-0.2656 0.4246 ( 2186 PWs) bands (ev): -4.9653 -4.9641 -1.7858 -1.7739 -1.4618 -1.4111 -0.3182 -0.2989 0.0505 0.0871 0.4693 0.4865 0.9311 0.9443 3.8439 3.8741 4.0127 4.0495 8.1874 8.2279 8.7435 8.7832 14.3310 14.3967 14.7021 14.8275 k = 0.5000-0.2540 0.4327 ( 2178 PWs) bands (ev): -4.9656 -4.9639 -1.7880 -1.7702 -1.4749 -1.3990 -0.3201 -0.2912 0.0408 0.0954 0.4662 0.4923 0.9253 0.9453 3.8299 3.8752 3.9967 4.0511 8.1966 8.2572 8.7576 8.8166 14.2631 14.3473 14.6420 14.8581 k = 0.5000-0.2425 0.4409 ( 2170 PWs) bands (ev): -4.9659 -4.9636 -1.7898 -1.7663 -1.4880 -1.3872 -0.3209 -0.2825 0.0311 0.1032 0.4635 0.4987 0.9185 0.9454 3.8135 3.8740 3.9785 4.0496 8.2133 8.2937 8.7814 8.8591 14.1842 14.2783 14.5594 14.8798 k = 0.5000-0.2309 0.4491 ( 2170 PWs) bands (ev): -4.9662 -4.9634 -1.7912 -1.7622 -1.5011 -1.3758 -0.3206 -0.2727 0.0215 0.1104 0.4610 0.5057 0.9107 0.9447 3.7948 3.8706 3.9586 4.0451 8.2373 8.3374 8.8146 8.9103 14.0968 14.1943 14.4554 14.8695 k = 0.5000-0.2194 0.4572 ( 2162 PWs) bands (ev): -4.9665 -4.9632 -1.7922 -1.7579 -1.5143 -1.3648 -0.3192 -0.2620 0.0120 0.1170 0.4587 0.5134 0.9020 0.9432 3.7741 3.8651 3.9372 4.0378 8.2681 8.3877 8.8571 8.9699 14.0021 14.0990 14.3338 14.7976 k = 0.5000-0.2078 0.4654 ( 2170 PWs) bands (ev): -4.9669 -4.9630 -1.7928 -1.7536 -1.5273 -1.3542 -0.3169 -0.2504 0.0028 0.1229 0.4565 0.5216 0.8924 0.9412 3.7514 3.8579 3.9148 4.0278 8.3054 8.4442 8.9086 9.0375 13.9008 13.9948 14.1990 14.6762 k = 0.5000-0.1963 0.4736 ( 2162 PWs) bands (ev): -4.9672 -4.9628 -1.7930 -1.7492 -1.5402 -1.3440 -0.3136 -0.2379 -0.0061 0.1282 0.4544 0.5304 0.8820 0.9386 3.7272 3.8491 3.8918 4.0155 8.3486 8.5065 8.9690 9.1127 13.7926 13.8835 14.0556 14.5304 k = 0.5000-0.1848 0.4817 ( 2170 PWs) bands (ev): -4.9675 -4.9626 -1.7928 -1.7447 -1.5530 -1.3344 -0.3096 -0.2247 -0.0145 0.1329 0.4522 0.5395 0.8708 0.9355 3.7017 3.8391 3.8685 4.0012 8.3973 8.5741 9.0378 9.1952 13.6763 13.7666 13.9086 14.3722 k = 0.5000-0.1732 0.4899 ( 2166 PWs) bands (ev): -4.9678 -4.9625 -1.7921 -1.7403 -1.5656 -1.3252 -0.3048 -0.2108 -0.0225 0.1368 0.4500 0.5491 0.8590 0.9321 3.6753 3.8281 3.8453 3.9852 8.4507 8.6464 9.1148 9.2845 13.5498 13.6452 13.7632 14.2068 k = 0.5000-0.1617 0.4981 ( 2170 PWs) bands (ev): -4.9682 -4.9623 -1.7910 -1.7359 -1.5780 -1.3165 -0.2995 -0.1964 -0.0298 0.1401 0.4475 0.5589 0.8466 0.9284 3.6483 3.8163 3.8224 3.9679 8.5082 8.7227 9.1996 9.3802 13.4105 13.5203 13.6246 14.0373 k = 0.5000-0.1501 0.5062 ( 2170 PWs) bands (ev): -4.9685 -4.9622 -1.7895 -1.7316 -1.5902 -1.3084 -0.2938 -0.1816 -0.0364 0.1427 0.4448 0.5688 0.8337 0.9246 3.6210 3.8002 3.8042 3.9497 8.5690 8.8023 9.2918 9.4819 13.2582 13.3927 13.4954 13.8661 k = 0.5000-0.1386 0.5144 ( 2170 PWs) bands (ev): -4.9688 -4.9621 -1.7875 -1.7274 -1.6020 -1.3009 -0.2879 -0.1664 -0.0423 0.1447 0.4419 0.5788 0.8206 0.9207 3.5940 3.7788 3.7918 3.9310 8.6322 8.8845 9.3912 9.5891 13.0954 13.2630 13.3749 13.6949 k = 0.5000-0.1270 0.5226 ( 2174 PWs) bands (ev): -4.9690 -4.9620 -1.7852 -1.7234 -1.6136 -1.2939 -0.2819 -0.1511 -0.0474 0.1461 0.4388 0.5886 0.8074 0.9169 3.5675 3.7585 3.7796 3.9122 8.6970 8.9684 9.4972 9.7013 12.9257 13.1317 13.2616 13.5257 k = 0.5000-0.1155 0.5307 ( 2172 PWs) bands (ev): -4.9693 -4.9619 -1.7824 -1.7196 -1.6248 -1.2874 -0.2760 -0.1358 -0.0516 0.1469 0.4354 0.5982 0.7942 0.9133 3.5420 3.7394 3.7677 3.8935 8.7623 9.0530 9.6097 9.8179 12.7519 12.9991 13.1544 13.3603 k = 0.5000-0.1039 0.5389 ( 2174 PWs) bands (ev): -4.9695 -4.9618 -1.7793 -1.7161 -1.6357 -1.2816 -0.2704 -0.1207 -0.0548 0.1471 0.4318 0.6075 0.7812 0.9098 3.5177 3.7217 3.7562 3.8755 8.8272 9.1372 9.7282 9.9385 12.5759 12.8649 13.0530 13.2012 k = 0.5000-0.0924 0.5471 ( 2174 PWs) bands (ev): -4.9698 -4.9618 -1.7758 -1.7128 -1.6461 -1.2763 -0.2652 -0.1060 -0.0573 0.1469 0.4281 0.6164 0.7686 0.9066 3.4951 3.7056 3.7456 3.8584 8.8903 9.2197 9.8524 10.0621 12.3991 12.7290 12.9579 13.0509 k = 0.5000-0.0808 0.5552 ( 2180 PWs) bands (ev): -4.9700 -4.9617 -1.7720 -1.7099 -1.6561 -1.2716 -0.2605 -0.0920 -0.0588 0.1461 0.4243 0.6246 0.7566 0.9038 3.4744 3.6910 3.7358 3.8425 8.9506 9.2991 9.9819 10.1879 12.2225 12.5912 12.8700 12.9123 k = 0.5000-0.0693 0.5634 ( 2180 PWs) bands (ev): -4.9702 -4.9617 -1.7678 -1.7072 -1.6655 -1.2676 -0.2565 -0.0788 -0.0597 0.1450 0.4207 0.6322 0.7455 0.9013 3.4559 3.6783 3.7270 3.8280 9.0066 9.3738 10.1164 10.3147 12.0467 12.4521 12.7880 12.7901 k = 0.5000-0.0577 0.5715 ( 2178 PWs) bands (ev): -4.9703 -4.9616 -1.7635 -1.7050 -1.6744 -1.2641 -0.2531 -0.0668 -0.0600 0.1436 0.4173 0.6391 0.7354 0.8991 3.4398 3.6673 3.7194 3.8154 9.0571 9.4419 10.2556 10.4405 11.8723 12.3136 12.6799 12.7197 k = 0.5000-0.0462 0.5797 ( 2178 PWs) bands (ev): -4.9704 -4.9616 -1.7591 -1.7031 -1.6825 -1.2613 -0.2503 -0.0599 -0.0564 0.1421 0.4142 0.6451 0.7265 0.8974 3.4264 3.6583 3.7131 3.8047 9.1008 9.5015 10.3989 10.5624 11.7001 12.1793 12.5893 12.6598 k = 0.5000-0.0346 0.5879 ( 2176 PWs) bands (ev): -4.9705 -4.9616 -1.7548 -1.7016 -1.6896 -1.2591 -0.2483 -0.0595 -0.0477 0.1407 0.4116 0.6501 0.7191 0.8960 3.4158 3.6512 3.7081 3.7962 9.1363 9.5507 10.5457 10.6756 11.5307 12.0552 12.5172 12.6117 k = 0.5000-0.0231 0.5960 ( 2180 PWs) bands (ev): -4.9706 -4.9616 -1.7511 -1.7006 -1.6955 -1.2575 -0.2468 -0.0591 -0.0413 0.1394 0.4097 0.6540 0.7134 0.8951 3.4081 3.6461 3.7045 3.7900 9.1625 9.5874 10.6946 10.7724 11.3656 11.9500 12.4647 12.5764 k = 0.5000-0.0115 0.6042 ( 2180 PWs) bands (ev): -4.9707 -4.9616 -1.7484 -1.6999 -1.6994 -1.2565 -0.2460 -0.0588 -0.0373 0.1386 0.4085 0.6565 0.7098 0.8945 3.4034 3.6430 3.7023 3.7863 9.1787 9.6102 10.8403 10.8404 11.2102 11.8767 12.4328 12.5549 k = 0.5000-0.0000 0.6124 ( 2180 PWs) bands (ev): -4.9707 -4.9616 -1.7474 -1.7008 -1.6997 -1.2562 -0.2457 -0.0587 -0.0359 0.1383 0.4081 0.6574 0.7086 0.8943 3.4019 3.6420 3.7016 3.7850 9.1841 9.6179 10.8654 10.9339 11.1133 11.8498 12.4220 12.5477 k = 0.5000-0.0000 0.6124 ( 2180 PWs) bands (ev): -4.9707 -4.9616 -1.7474 -1.7008 -1.6997 -1.2562 -0.2457 -0.0587 -0.0359 0.1383 0.4081 0.6574 0.7086 0.8943 3.4019 3.6420 3.7016 3.7850 9.1841 9.6179 10.8654 10.9339 11.1133 11.8498 12.4220 12.5477 k = 0.4931 0.0120 0.6124 ( 2180 PWs) bands (ev): -4.9708 -4.9618 -1.7480 -1.7025 -1.6975 -1.2566 -0.2458 -0.0617 -0.0337 0.1384 0.4079 0.6552 0.7093 0.8968 3.4009 3.6290 3.7172 3.7893 9.1800 9.6117 10.8488 10.8855 11.1685 11.8602 12.4290 12.5592 k = 0.4861 0.0241 0.6124 ( 2180 PWs) bands (ev): -4.9713 -4.9623 -1.7500 -1.7036 -1.6945 -1.2575 -0.2462 -0.0692 -0.0287 0.1388 0.4077 0.6496 0.7109 0.9032 3.3977 3.6036 3.7503 3.8023 9.1674 9.5922 10.7746 10.8336 11.2704 11.8920 12.4511 12.5888 k = 0.4792 0.0361 0.6124 ( 2176 PWs) bands (ev): -4.9721 -4.9631 -1.7531 -1.7039 -1.6914 -1.2590 -0.2469 -0.0788 -0.0228 0.1394 0.4077 0.6414 0.7131 0.9123 3.3922 3.5760 3.7908 3.8234 9.1457 9.5578 10.6822 10.7841 11.3834 11.9436 12.4882 12.6307 k = 0.4722 0.0481 0.6124 ( 2172 PWs) bands (ev): -4.9730 -4.9641 -1.7570 -1.7037 -1.6880 -1.2609 -0.2478 -0.0895 -0.0166 0.1402 0.4081 0.6316 0.7158 0.9228 3.3846 3.5484 3.8359 3.8519 9.1147 9.5082 10.5976 10.7268 11.5015 12.0115 12.5385 12.6815 k = 0.4653 0.0601 0.6124 ( 2178 PWs) bands (ev): -4.9741 -4.9654 -1.7613 -1.7031 -1.6844 -1.2631 -0.2489 -0.1006 -0.0106 0.1411 0.4090 0.6207 0.7186 0.9336 3.3756 3.5217 3.8843 3.8867 9.0745 9.4440 10.5254 10.6663 11.6230 12.0918 12.6000 12.7391 k = 0.4583 0.0722 0.6124 ( 2182 PWs) bands (ev): -4.9754 -4.9667 -1.7659 -1.7025 -1.6808 -1.2657 -0.2503 -0.1117 -0.0047 0.1421 0.4104 0.6094 0.7215 0.9443 3.3656 3.4961 3.9266 3.9352 9.0258 9.3673 10.4659 10.6070 11.7473 12.1813 12.6708 12.8017 k = 0.4514 0.0842 0.6124 ( 2181 PWs) bands (ev): -4.9767 -4.9682 -1.7705 -1.7017 -1.6771 -1.2683 -0.2519 -0.1225 0.0008 0.1432 0.4122 0.5980 0.7242 0.9543 3.3553 3.4719 3.9703 3.9876 8.9696 9.2815 10.4182 10.5519 11.8739 12.2774 12.7490 12.8679 k = 0.4444 0.0962 0.6124 ( 2181 PWs) bands (ev): -4.9781 -4.9697 -1.7750 -1.7010 -1.6735 -1.2711 -0.2537 -0.1328 0.0061 0.1442 0.4146 0.5868 0.7267 0.9634 3.3451 3.4492 4.0167 4.0405 8.9075 9.1903 10.3801 10.5027 12.0023 12.3782 12.8331 12.9365 k = 0.4375 0.1083 0.6124 ( 2186 PWs) bands (ev): -4.9794 -4.9712 -1.7792 -1.7003 -1.6701 -1.2739 -0.2557 -0.1423 0.0110 0.1452 0.4172 0.5761 0.7289 0.9716 3.3354 3.4281 4.0644 4.0930 8.8413 9.0973 10.3497 10.4601 12.1319 12.4820 12.9219 13.0063 k = 0.4306 0.1203 0.6124 ( 2186 PWs) bands (ev): -4.9807 -4.9726 -1.7832 -1.6997 -1.6668 -1.2767 -0.2577 -0.1508 0.0154 0.1462 0.4202 0.5659 0.7308 0.9788 3.3265 3.4087 4.1123 4.1439 8.7734 9.0060 10.3252 10.4242 12.2620 12.5871 13.0134 13.0767 k = 0.4236 0.1323 0.6124 ( 2184 PWs) bands (ev): -4.9819 -4.9740 -1.7868 -1.6991 -1.6638 -1.2793 -0.2599 -0.1584 0.0195 0.1471 0.4234 0.5564 0.7324 0.9850 3.3186 3.3911 4.1589 4.1922 8.7061 8.9192 10.3051 10.3948 12.3914 12.6924 13.1043 13.1489 k = 0.4167 0.1443 0.6124 ( 2172 PWs) bands (ev): -4.9830 -4.9752 -1.7900 -1.6986 -1.6610 -1.2817 -0.2621 -0.1648 0.0231 0.1478 0.4267 0.5477 0.7337 0.9901 3.3118 3.3753 4.2031 4.2369 8.6419 8.8393 10.2886 10.3711 12.5180 12.7968 13.1844 13.2310 k = 0.4097 0.1564 0.6124 ( 2174 PWs) bands (ev): -4.9840 -4.9763 -1.7928 -1.6982 -1.6586 -1.2839 -0.2641 -0.1702 0.0261 0.1485 0.4300 0.5398 0.7347 0.9944 3.3064 3.3615 4.2435 4.2767 8.5829 8.7683 10.2750 10.3526 12.6386 12.9004 13.2482 13.3262 k = 0.4028 0.1684 0.6124 ( 2173 PWs) bands (ev): -4.9849 -4.9773 -1.7951 -1.6979 -1.6566 -1.2857 -0.2660 -0.1746 0.0287 0.1490 0.4331 0.5331 0.7355 0.9978 3.3022 3.3496 4.2788 4.3107 8.5313 8.7079 10.2640 10.3385 12.7477 13.0047 13.3011 13.4259 k = 0.3958 0.1804 0.6124 ( 2169 PWs) bands (ev): -4.9856 -4.9780 -1.7970 -1.6976 -1.6550 -1.2872 -0.2676 -0.1779 0.0307 0.1495 0.4359 0.5275 0.7360 1.0003 3.2993 3.3400 4.3079 4.3381 8.4891 8.6594 10.2556 10.3282 12.8386 13.1116 13.3452 13.5233 k = 0.3889 0.1925 0.6124 ( 2162 PWs) bands (ev): -4.9860 -4.9786 -1.7983 -1.6974 -1.6538 -1.2883 -0.2687 -0.1802 0.0322 0.1498 0.4381 0.5233 0.7364 1.0021 3.2975 3.3328 4.3296 4.3581 8.4578 8.6240 10.2496 10.3212 12.9054 13.2193 13.3828 13.6060 k = 0.3819 0.2045 0.6124 ( 2160 PWs) bands (ev): -4.9863 -4.9789 -1.7991 -1.6973 -1.6531 -1.2889 -0.2695 -0.1816 0.0331 0.1499 0.4395 0.5207 0.7366 1.0032 3.2967 3.3282 4.3431 4.3703 8.4385 8.6024 10.2460 10.3172 12.9456 13.3091 13.4255 13.6288 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.3678 0.2123 0.6006 ( 2167 PWs) bands (ev): -4.9906 -4.9831 -1.7994 -1.6961 -1.6601 -1.2888 -0.2641 -0.1868 0.0473 0.1499 0.4274 0.5043 0.7371 1.0246 3.2723 3.3078 4.3881 4.4194 8.4428 8.6088 10.3456 10.4503 12.8896 13.2810 13.4369 13.4898 k = 0.3606 0.2082 0.5888 ( 2167 PWs) bands (ev): -4.9953 -4.9878 -1.7995 -1.6983 -1.6641 -1.2897 -0.2586 -0.1924 0.0606 0.1494 0.4099 0.4860 0.7454 1.0491 3.2539 3.2947 4.4305 4.4660 8.4521 8.6213 10.4365 10.5755 12.8224 13.1886 13.3908 13.4543 k = 0.3534 0.2040 0.5770 ( 2175 PWs) bands (ev): -5.0007 -4.9932 -1.7996 -1.7039 -1.6649 -1.2920 -0.2534 -0.1986 0.0725 0.1484 0.3879 0.4653 0.7619 1.0769 3.2413 3.2873 4.4745 4.5141 8.4596 8.6323 10.5163 10.6887 12.7546 13.0880 13.2884 13.4947 k = 0.3462 0.1999 0.5653 ( 2179 PWs) bands (ev): -5.0068 -4.9993 -1.7997 -1.7116 -1.6639 -1.2957 -0.2485 -0.2051 0.0828 0.1468 0.3620 0.4427 0.7865 1.1079 3.2348 3.2858 4.5201 4.5636 8.4653 8.6416 10.5846 10.7880 12.6829 12.9864 13.1826 13.5318 k = 0.3389 0.1957 0.5535 ( 2179 PWs) bands (ev): -5.0137 -5.0062 -1.7998 -1.7202 -1.6622 -1.3008 -0.2440 -0.2119 0.0912 0.1445 0.3332 0.4186 0.8186 1.1421 3.2345 3.2902 4.5671 4.6144 8.4688 8.6489 10.6418 10.8719 12.6053 12.8857 13.0750 13.5036 k = 0.3317 0.1915 0.5417 ( 2181 PWs) bands (ev): -5.0212 -5.0139 -1.8000 -1.7292 -1.6606 -1.3073 -0.2400 -0.2188 0.0976 0.1414 0.3025 0.3936 0.8577 1.1795 3.2405 3.3004 4.6155 4.6663 8.4700 8.6540 10.6888 10.9405 12.5211 12.7864 12.9673 13.4041 k = 0.3245 0.1874 0.5299 ( 2181 PWs) bands (ev): -5.0296 -5.0224 -1.8002 -1.7382 -1.6594 -1.3154 -0.2366 -0.2258 0.1020 0.1373 0.2708 0.3684 0.9031 1.2200 3.2527 3.3163 4.6650 4.7192 8.4686 8.6565 10.7269 10.9946 12.4308 12.6891 12.8609 13.2825 k = 0.3173 0.1832 0.5182 ( 2181 PWs) bands (ev): -5.0389 -5.0318 -1.8005 -1.7471 -1.6588 -1.3250 -0.2339 -0.2328 0.1045 0.1320 0.2388 0.3434 0.9543 1.2636 3.2710 3.3377 4.7156 4.7731 8.4644 8.6561 10.7577 11.0359 12.3356 12.5938 12.7565 13.1554 k = 0.3101 0.1790 0.5064 ( 2157 PWs) bands (ev): -5.0490 -5.0421 -1.8009 -1.7558 -1.6588 -1.3360 -0.2400 -0.2318 0.1052 0.1253 0.2073 0.3195 1.0108 1.3104 3.2955 3.3646 4.7671 4.8277 8.4572 8.6527 10.7829 11.0669 12.2369 12.5008 12.6548 13.0273 k = 0.3029 0.1749 0.4946 ( 2157 PWs) bands (ev): -5.0599 -5.0534 -1.8013 -1.7643 -1.6595 -1.3484 -0.2473 -0.2306 0.1040 0.1168 0.1769 0.2972 1.0723 1.3604 3.3257 3.3966 4.8194 4.8830 8.4470 8.6460 10.8040 11.0897 12.1362 12.4102 12.5558 12.8996 k = 0.2957 0.1707 0.4828 ( 2161 PWs) bands (ev): -5.0718 -5.0655 -1.8018 -1.7726 -1.6611 -1.3622 -0.2547 -0.2303 0.1008 0.1065 0.1486 0.2769 1.1383 1.4136 3.3617 3.4338 4.8723 4.9388 8.4336 8.6358 10.8225 11.1066 12.0348 12.3220 12.4598 12.7733 k = 0.2885 0.1665 0.4711 ( 2157 PWs) bands (ev): -5.0846 -5.0786 -1.8024 -1.7807 -1.6634 -1.3774 -0.2623 -0.2310 0.0940 0.0944 0.1241 0.2590 1.2086 1.4702 3.4032 3.4759 4.9257 4.9949 8.4169 8.6220 10.8394 11.1189 11.9342 12.2362 12.3668 12.6487 k = 0.2812 0.1624 0.4593 ( 2161 PWs) bands (ev): -5.0982 -5.0926 -1.8031 -1.7884 -1.6666 -1.3937 -0.2702 -0.2328 0.0801 0.0808 0.1078 0.2435 1.2829 1.5301 3.4499 3.5226 4.9795 5.0514 8.3971 8.6046 10.8557 11.1276 11.8359 12.1531 12.2767 12.5264 k = 0.2740 0.1582 0.4475 ( 2167 PWs) bands (ev): -5.1128 -5.1075 -1.8039 -1.7960 -1.6705 -1.4111 -0.2783 -0.2359 0.0602 0.0663 0.0986 0.2303 1.3610 1.5933 3.5016 3.5738 5.0336 5.1079 8.3741 8.5835 10.8718 11.1323 11.7422 12.0725 12.1896 12.4067 k = 0.2668 0.1541 0.4357 ( 2159 PWs) bands (ev): -5.1282 -5.1232 -1.8048 -1.8032 -1.6751 -1.4294 -0.2868 -0.2402 0.0397 0.0514 0.0916 0.2189 1.4427 1.6600 3.5581 3.6294 5.0878 5.1644 8.3482 8.5588 10.8880 11.1315 11.6562 11.9945 12.1052 12.2901 k = 0.2596 0.1499 0.4240 ( 2157 PWs) bands (ev): -5.1445 -5.1399 -1.8102 -1.8057 -1.6804 -1.4486 -0.2956 -0.2459 0.0207 0.0369 0.0849 0.2089 1.5279 1.7301 3.6191 3.6890 5.1420 5.2208 8.3193 8.5306 10.9043 11.1218 11.5821 11.9188 12.0235 12.1772 k = 0.2524 0.1457 0.4122 ( 2151 PWs) bands (ev): -5.1616 -5.1573 -1.8169 -1.8068 -1.6864 -1.4684 -0.3048 -0.2531 0.0036 0.0232 0.0781 0.2000 1.6164 1.8037 3.6843 3.7526 5.1961 5.2769 8.2877 8.4991 10.9205 11.0984 11.5256 11.8449 11.9444 12.0692 k = 0.2452 0.1416 0.4004 ( 2153 PWs) bands (ev): -5.1795 -5.1756 -1.8233 -1.8080 -1.6930 -1.4887 -0.3142 -0.2616 -0.0114 0.0108 0.0711 0.1917 1.7080 1.8807 3.7536 3.8198 5.2499 5.3326 8.2537 8.4644 10.9359 11.0576 11.4907 11.7718 11.8679 11.9676 k = 0.2380 0.1374 0.3886 ( 2157 PWs) bands (ev): -5.1981 -5.1945 -1.8294 -1.8092 -1.7001 -1.5093 -0.3240 -0.2713 -0.0244 -0.0000 0.0639 0.1840 1.8027 1.9611 3.8266 3.8906 5.3033 5.3878 8.2173 8.4268 10.9498 11.0001 11.4770 11.6973 11.7938 11.8753 k = 0.2308 0.1332 0.3768 ( 2161 PWs) bands (ev): -5.2174 -5.2142 -1.8353 -1.8106 -1.7076 -1.5302 -0.3339 -0.2822 -0.0353 -0.0093 0.0567 0.1765 1.9003 2.0448 3.9031 3.9646 5.3562 5.4423 8.1789 8.3865 10.9305 10.9610 11.4797 11.6188 11.7221 11.7958 k = 0.2236 0.1291 0.3651 ( 2155 PWs) bands (ev): -5.2373 -5.2344 -1.8409 -1.8120 -1.7155 -1.5510 -0.3440 -0.2940 -0.0444 -0.0170 0.0494 0.1692 2.0008 2.1320 3.9828 4.0417 5.4086 5.4960 8.1387 8.3436 10.8541 10.9684 11.4935 11.5348 11.6529 11.7314 k = 0.2163 0.1249 0.3533 ( 2151 PWs) bands (ev): -5.2578 -5.2552 -1.8462 -1.8136 -1.7237 -1.5717 -0.3541 -0.3065 -0.0518 -0.0232 0.0421 0.1620 2.1040 2.2224 4.0654 4.1215 5.4602 5.5489 8.0969 8.2984 10.7745 10.9708 11.4463 11.5136 11.5867 11.6819 k = 0.2091 0.1207 0.3415 ( 2157 PWs) bands (ev): -5.2788 -5.2765 -1.8512 -1.8153 -1.7321 -1.5921 -0.3642 -0.3194 -0.0577 -0.0281 0.0349 0.1548 2.2098 2.3160 4.1507 4.2040 5.5110 5.6007 8.0537 8.2512 10.6942 10.9672 11.3556 11.5148 11.5456 11.6455 k = 0.2019 0.1166 0.3297 ( 2157 PWs) bands (ev): -5.3002 -5.2981 -1.8559 -1.8170 -1.7407 -1.6122 -0.3743 -0.3325 -0.0622 -0.0318 0.0278 0.1476 2.3181 2.4128 4.2384 4.2888 5.5609 5.6515 8.0092 8.2020 10.6148 10.9571 11.2644 11.4558 11.5690 11.6199 k = 0.1947 0.1124 0.3180 ( 2157 PWs) bands (ev): -5.3219 -5.3201 -1.8604 -1.8189 -1.7493 -1.6318 -0.3841 -0.3456 -0.0656 -0.0345 0.0209 0.1404 2.4289 2.5127 4.3281 4.3756 5.6098 5.7010 7.9637 8.1511 10.5371 10.9408 11.1741 11.3957 11.5960 11.6032 k = 0.1875 0.1083 0.3062 ( 2141 PWs) bands (ev): -5.3438 -5.3423 -1.8646 -1.8208 -1.7579 -1.6509 -0.3938 -0.3587 -0.0679 -0.0364 0.0142 0.1332 2.5419 2.6155 4.4195 4.4641 5.6577 5.7494 7.9171 8.0986 10.4620 10.9192 11.0851 11.3374 11.5930 11.6219 k = 0.1803 0.1041 0.2944 ( 2141 PWs) bands (ev): -5.3659 -5.3646 -1.8684 -1.8229 -1.7665 -1.6693 -0.4032 -0.3714 -0.0693 -0.0376 0.0078 0.1259 2.6572 2.7212 4.5123 4.5540 5.7045 5.7964 7.8698 8.0446 10.3899 10.8933 10.9980 11.2812 11.5867 11.6450 k = 0.1731 0.0999 0.2826 ( 2149 PWs) bands (ev): -5.3880 -5.3869 -1.8721 -1.8250 -1.7750 -1.6870 -0.4123 -0.3838 -0.0700 -0.0383 0.0017 0.1187 2.7745 2.8297 4.6061 4.6451 5.7502 5.8420 7.8216 7.9892 10.3212 10.8646 10.9128 11.2272 11.5819 11.6638 k = 0.1659 0.0958 0.2709 ( 2149 PWs) bands (ev): -5.4102 -5.4092 -1.8754 -1.8272 -1.7834 -1.7040 -0.4211 -0.3958 -0.0700 -0.0384 -0.0041 0.1114 2.8939 2.9408 4.7006 4.7368 5.7947 5.8863 7.7728 7.9325 10.2562 10.8297 10.8344 11.1754 11.5763 11.6768 k = 0.1587 0.0916 0.2591 ( 2145 PWs) bands (ev): -5.4321 -5.4313 -1.8784 -1.8295 -1.7915 -1.7202 -0.4296 -0.4072 -0.0695 -0.0382 -0.0095 0.1041 3.0150 3.0545 4.7953 4.8288 5.8380 5.9292 7.7232 7.8745 10.1952 10.7486 10.8039 11.1258 11.5681 11.6828 k = 0.1514 0.0874 0.2473 ( 2145 PWs) bands (ev): -5.4539 -5.4533 -1.8812 -1.8319 -1.7995 -1.7356 -0.4377 -0.4182 -0.0684 -0.0376 -0.0145 0.0969 3.1379 3.1705 4.8897 4.9207 5.8802 5.9706 7.6729 7.8152 10.1382 10.6695 10.7742 11.0786 11.5555 11.6805 k = 0.1442 0.0833 0.2355 ( 2145 PWs) bands (ev): -5.4754 -5.4748 -1.8837 -1.8343 -1.8071 -1.7501 -0.4455 -0.4286 -0.0670 -0.0368 -0.0191 0.0897 3.2624 3.2887 4.9834 5.0119 5.9214 6.0108 7.6219 7.7547 10.0854 10.5923 10.7459 11.0339 11.5374 11.6691 k = 0.1370 0.0791 0.2238 ( 2141 PWs) bands (ev): -5.4964 -5.4960 -1.8859 -1.8368 -1.8145 -1.7638 -0.4529 -0.4384 -0.0652 -0.0358 -0.0233 0.0826 3.3883 3.4090 5.0758 5.1019 5.9615 6.0496 7.5700 7.6929 10.0368 10.5169 10.7200 10.9917 11.5133 11.6482 k = 0.1298 0.0749 0.2120 ( 2145 PWs) bands (ev): -5.5170 -5.5166 -1.8878 -1.8393 -1.8216 -1.7767 -0.4600 -0.4476 -0.0632 -0.0347 -0.0271 0.0755 3.5154 3.5312 5.1663 5.1902 6.0007 6.0873 7.5172 7.6298 9.9925 10.4432 10.6969 10.9522 11.4829 11.6177 k = 0.1226 0.0708 0.2002 ( 2147 PWs) bands (ev): -5.5369 -5.5367 -1.8895 -1.8419 -1.8284 -1.7888 -0.4667 -0.4563 -0.0609 -0.0335 -0.0304 0.0686 3.6436 3.6551 5.2544 5.2761 6.0390 6.1238 7.4635 7.5654 9.9523 10.3710 10.6773 10.9156 11.4466 11.5781 k = 0.1154 0.0666 0.1884 ( 2143 PWs) bands (ev): -5.5562 -5.5560 -1.8909 -1.8445 -1.8348 -1.8000 -0.4730 -0.4643 -0.0585 -0.0333 -0.0322 0.0617 3.7727 3.7804 5.3393 5.3590 6.0768 6.1595 7.4085 7.4997 9.9162 10.3005 10.6617 10.8821 11.4051 11.5304 k = 0.1082 0.0625 0.1766 ( 2151 PWs) bands (ev): -5.5748 -5.5746 -1.8921 -1.8471 -1.8409 -1.8104 -0.4790 -0.4719 -0.0559 -0.0357 -0.0308 0.0550 3.9025 3.9070 5.4202 5.4381 6.1141 6.1943 7.3523 7.4325 9.8837 10.2314 10.6503 10.8520 11.3593 11.4761 k = 0.1010 0.0583 0.1649 ( 2151 PWs) bands (ev): -5.5925 -5.5924 -1.8930 -1.8498 -1.8466 -1.8200 -0.4846 -0.4788 -0.0533 -0.0377 -0.0295 0.0483 4.0327 4.0346 5.4966 5.5127 6.1511 6.2284 7.2947 7.3640 9.8547 10.1640 10.6435 10.8255 11.3106 11.4169 k = 0.0938 0.0541 0.1531 ( 2151 PWs) bands (ev): -5.6094 -5.6093 -1.8937 -1.8524 -1.8519 -1.8289 -0.4898 -0.4852 -0.0507 -0.0393 -0.0282 0.0419 4.1629 4.1631 5.5675 5.5820 6.1879 6.2621 7.2356 7.2941 9.8287 10.0985 10.6416 10.8031 11.2602 11.3545 k = 0.0865 0.0500 0.1413 ( 2151 PWs) bands (ev): -5.6253 -5.6252 -1.8941 -1.8568 -1.8551 -1.8370 -0.4947 -0.4911 -0.0480 -0.0404 -0.0270 0.0356 4.2916 4.2933 5.6323 5.6453 6.2247 6.2952 7.1747 7.2229 9.8051 10.0351 10.6446 10.7850 11.2095 11.2910 k = 0.0793 0.0458 0.1295 ( 2147 PWs) bands (ev): -5.6401 -5.6400 -1.8943 -1.8614 -1.8578 -1.8444 -0.4992 -0.4964 -0.0455 -0.0410 -0.0259 0.0294 4.4203 4.4232 5.6904 5.7020 6.2615 6.3280 7.1123 7.1505 9.7834 9.9742 10.6526 10.7717 11.1596 11.2280 k = 0.0721 0.0416 0.1178 ( 2143 PWs) bands (ev): -5.6539 -5.6538 -1.8942 -1.8655 -1.8604 -1.8510 -0.5033 -0.5012 -0.0432 -0.0410 -0.0249 0.0235 4.5487 4.5521 5.7411 5.7513 6.2981 6.3601 7.0482 7.0772 9.7630 9.9164 10.6653 10.7635 11.1115 11.1671 k = 0.0649 0.0375 0.1060 ( 2145 PWs) bands (ev): -5.6665 -5.6664 -1.8940 -1.8693 -1.8630 -1.8570 -0.5070 -0.5055 -0.0419 -0.0396 -0.0240 0.0177 4.6761 4.6799 5.7840 5.7929 6.3342 6.3913 6.9828 7.0032 9.7433 9.8621 10.6824 10.7607 11.0662 11.1099 k = 0.0577 0.0333 0.0942 ( 2145 PWs) bands (ev): -5.6779 -5.6779 -1.8936 -1.8726 -1.8656 -1.8623 -0.5103 -0.5093 -0.0411 -0.0374 -0.0232 0.0121 4.8022 4.8058 5.8186 5.8261 6.3694 6.4212 6.9165 6.9294 9.7241 9.8120 10.7034 10.7632 11.0244 11.0574 k = 0.0505 0.0291 0.0824 ( 2137 PWs) bands (ev): -5.6881 -5.6881 -1.8929 -1.8755 -1.8681 -1.8670 -0.5133 -0.5126 -0.0402 -0.0352 -0.0226 0.0068 4.9261 4.9294 5.8444 5.8505 6.4031 6.4493 6.8501 6.8566 9.7052 9.7668 10.7273 10.7708 10.9866 11.0105 k = 0.0433 0.0250 0.0707 ( 2133 PWs) bands (ev): -5.6970 -5.6970 -1.8921 -1.8780 -1.8712 -1.8705 -0.5159 -0.5154 -0.0389 -0.0331 -0.0222 0.0016 5.0472 5.0499 5.8610 5.8655 6.4345 6.4748 6.7848 6.7860 9.6866 9.7269 10.7530 10.7827 10.9531 10.9696 k = 0.0361 0.0208 0.0589 ( 2133 PWs) bands (ev): -5.7046 -5.7046 -1.8911 -1.8801 -1.8746 -1.8729 -0.5180 -0.5178 -0.0372 -0.0311 -0.0220 -0.0033 5.1642 5.1662 5.8673 5.8704 6.4630 6.4970 6.7197 6.7224 9.6689 9.6929 10.7792 10.7978 10.9244 10.9351 k = 0.0288 0.0167 0.0471 ( 2127 PWs) bands (ev): -5.7108 -5.7108 -1.8899 -1.8817 -1.8775 -1.8753 -0.5198 -0.5197 -0.0352 -0.0293 -0.0219 -0.0079 5.2758 5.2771 5.8625 5.8643 6.4879 6.5155 6.6600 6.6650 9.6525 9.6651 10.8042 10.8146 10.9006 10.9071 k = 0.0216 0.0125 0.0353 ( 2115 PWs) bands (ev): -5.7157 -5.7157 -1.8885 -1.8829 -1.8798 -1.8775 -0.5212 -0.5212 -0.0329 -0.0276 -0.0221 -0.0123 5.3800 5.3807 5.8456 5.8464 6.5088 6.5296 6.6099 6.6156 9.6383 9.6437 10.8261 10.8311 10.8819 10.8855 k = 0.0144 0.0083 0.0236 ( 2111 PWs) bands (ev): -5.7192 -5.7192 -1.8870 -1.8836 -1.8816 -1.8796 -0.5222 -0.5222 -0.0302 -0.0262 -0.0225 -0.0165 5.4730 5.4733 5.8173 5.8175 6.5250 6.5390 6.5722 6.5771 9.6271 9.6287 10.8433 10.8451 10.8684 10.8703 k = 0.0072 0.0042 0.0118 ( 2109 PWs) bands (ev): -5.7213 -5.7213 -1.8854 -1.8838 -1.8828 -1.8817 -0.5229 -0.5229 -0.0272 -0.0249 -0.0231 -0.0203 5.5468 5.5468 5.7833 5.7833 6.5363 6.5433 6.5494 6.5522 9.6198 9.6200 10.8541 10.8546 10.8604 10.8611 k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -5.7220 -5.7220 -1.8836 -1.8836 -1.8836 -1.8836 -0.5231 -0.5231 -0.0239 -0.0239 -0.0239 -0.0239 5.5790 5.5790 5.7645 5.7645 6.5425 6.5425 6.5425 6.5425 9.6172 9.6172 10.8579 10.8579 10.8579 10.8579 k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev): -5.7220 -5.7220 -1.8836 -1.8836 -1.8836 -1.8836 -0.5231 -0.5231 -0.0239 -0.0239 -0.0239 -0.0239 5.5790 5.5790 5.7645 5.7645 6.5425 6.5425 6.5425 6.5425 9.6172 9.6172 10.8579 10.8579 10.8579 10.8579 k = 0.0116 0.0067 0.0047 ( 2109 PWs) bands (ev): -5.7213 -5.7213 -1.8854 -1.8833 -1.8833 -1.8816 -0.5229 -0.5229 -0.0273 -0.0240 -0.0240 -0.0202 5.5475 5.5475 5.7830 5.7830 6.5368 6.5448 6.5496 6.5496 9.6198 9.6198 10.8549 10.8549 10.8598 10.8606 k = 0.0233 0.0134 0.0095 ( 2115 PWs) bands (ev): -5.7193 -5.7193 -1.8872 -1.8826 -1.8826 -1.8796 -0.5223 -0.5223 -0.0303 -0.0244 -0.0244 -0.0163 5.4749 5.4749 5.8170 5.8170 6.5278 6.5437 6.5703 6.5703 9.6277 9.6277 10.8465 10.8465 10.8663 10.8678 k = 0.0349 0.0201 0.0142 ( 2115 PWs) bands (ev): -5.7159 -5.7159 -1.8888 -1.8813 -1.8813 -1.8775 -0.5213 -0.5213 -0.0329 -0.0250 -0.0250 -0.0120 5.3829 5.3829 5.8467 5.8467 6.5155 6.5393 6.6030 6.6030 9.6408 9.6408 10.8336 10.8336 10.8772 10.8794 k = 0.0465 0.0269 0.0190 ( 2118 PWs) bands (ev): -5.7111 -5.7111 -1.8903 -1.8795 -1.8795 -1.8754 -0.5198 -0.5198 -0.0352 -0.0259 -0.0259 -0.0074 5.2792 5.2792 5.8666 5.8666 6.5000 6.5315 6.6452 6.6452 9.6592 9.6592 10.8179 10.8179 10.8926 10.8952 k = 0.0581 0.0336 0.0237 ( 2130 PWs) bands (ev): -5.7050 -5.7050 -1.8917 -1.8771 -1.8771 -1.8732 -0.5180 -0.5180 -0.0371 -0.0269 -0.0269 -0.0026 5.1672 5.1672 5.8764 5.8764 6.4816 6.5205 6.6940 6.6940 9.6828 9.6828 10.8013 10.8013 10.9120 10.9151 k = 0.0698 0.0403 0.0285 ( 2136 PWs) bands (ev): -5.6976 -5.6976 -1.8929 -1.8743 -1.8743 -1.8709 -0.5158 -0.5158 -0.0386 -0.0282 -0.0282 0.0024 5.0490 5.0490 5.8773 5.8773 6.4604 6.5064 6.7465 6.7465 9.7115 9.7115 10.7855 10.7855 10.9354 10.9386 k = 0.0814 0.0470 0.0332 ( 2130 PWs) bands (ev): -5.6889 -5.6889 -1.8940 -1.8708 -1.8708 -1.8687 -0.5131 -0.5131 -0.0397 -0.0297 -0.0297 0.0076 4.9257 4.9257 5.8707 5.8707 6.4366 6.4893 6.7999 6.7999 9.7455 9.7455 10.7721 10.7721 10.9623 10.9656 k = 0.0930 0.0537 0.0380 ( 2139 PWs) bands (ev): -5.6790 -5.6790 -1.8950 -1.8669 -1.8669 -1.8664 -0.5101 -0.5101 -0.0403 -0.0313 -0.0313 0.0131 4.7984 4.7984 5.8580 5.8580 6.4103 6.4695 6.8523 6.8523 9.7846 9.7846 10.7626 10.7626 10.9925 10.9955 k = 0.1047 0.0604 0.0427 ( 2139 PWs) bands (ev): -5.6679 -5.6679 -1.8958 -1.8641 -1.8623 -1.8623 -0.5065 -0.5065 -0.0406 -0.0331 -0.0331 0.0187 4.6677 4.6677 5.8402 5.8402 6.3820 6.4471 6.9020 6.9020 9.8287 9.8287 10.7579 10.7579 11.0254 11.0280 k = 0.1163 0.0671 0.0475 ( 2139 PWs) bands (ev): -5.6557 -5.6557 -1.8965 -1.8619 -1.8572 -1.8572 -0.5026 -0.5026 -0.0404 -0.0350 -0.0350 0.0244 4.5343 4.5343 5.8184 5.8184 6.3517 6.4224 6.9479 6.9479 9.8780 9.8780 10.7590 10.7590 11.0606 11.0627 k = 0.1279 0.0738 0.0522 ( 2139 PWs) bands (ev): -5.6423 -5.6423 -1.8970 -1.8596 -1.8514 -1.8514 -0.4982 -0.4982 -0.0397 -0.0370 -0.0370 0.0303 4.3987 4.3987 5.7932 5.7932 6.3197 6.3955 6.9892 6.9892 9.9321 9.9321 10.7662 10.7662 11.0977 11.0989 k = 0.1395 0.0806 0.0570 ( 2133 PWs) bands (ev): -5.6279 -5.6279 -1.8974 -1.8575 -1.8451 -1.8451 -0.4934 -0.4934 -0.0390 -0.0390 -0.0387 0.0363 4.2613 4.2613 5.7653 5.7653 6.2863 6.3667 7.0253 7.0253 9.9909 9.9909 10.7800 10.7800 11.1361 11.1363 k = 0.1512 0.0873 0.0617 ( 2151 PWs) bands (ev): -5.6125 -5.6125 -1.8976 -1.8554 -1.8381 -1.8381 -0.4881 -0.4881 -0.0411 -0.0411 -0.0371 0.0423 4.1225 4.1225 5.7352 5.7352 6.2517 6.3362 7.0561 7.0561 10.0540 10.0540 10.8007 10.8007 11.1743 11.1751 k = 0.1628 0.0940 0.0665 ( 2151 PWs) bands (ev): -5.5962 -5.5962 -1.8977 -1.8534 -1.8305 -1.8305 -0.4823 -0.4823 -0.0431 -0.0431 -0.0352 0.0484 3.9828 3.9828 5.7032 5.7032 6.2162 6.3043 7.0816 7.0816 10.1208 10.1208 10.8283 10.8283 11.2124 11.2144 k = 0.1744 0.1007 0.0712 ( 2145 PWs) bands (ev): -5.5791 -5.5791 -1.8976 -1.8514 -1.8222 -1.8222 -0.4762 -0.4762 -0.0451 -0.0451 -0.0328 0.0545 3.8424 3.8424 5.6699 5.6699 6.1800 6.2712 7.1018 7.1018 10.1905 10.1905 10.8633 10.8633 11.2501 11.2533 k = 0.1860 0.1074 0.0760 ( 2151 PWs) bands (ev): -5.5612 -5.5612 -1.8974 -1.8496 -1.8132 -1.8132 -0.4695 -0.4695 -0.0469 -0.0469 -0.0299 0.0606 3.7017 3.7017 5.6355 5.6355 6.1432 6.2371 7.1171 7.1171 10.2620 10.2620 10.9058 10.9058 11.2868 11.2913 k = 0.1977 0.1141 0.0807 ( 2145 PWs) bands (ev): -5.5426 -5.5426 -1.8970 -1.8479 -1.8036 -1.8036 -0.4625 -0.4625 -0.0484 -0.0484 -0.0267 0.0666 3.5609 3.5609 5.6004 5.6004 6.1062 6.2022 7.1278 7.1278 10.3340 10.3340 10.9565 10.9565 11.3221 11.3277 k = 0.2093 0.1208 0.0854 ( 2145 PWs) bands (ev): -5.5235 -5.5235 -1.8965 -1.8463 -1.7933 -1.7933 -0.4550 -0.4550 -0.0497 -0.0497 -0.0230 0.0726 3.4203 3.4203 5.5647 5.5647 6.0691 6.1667 7.1344 7.1344 10.4050 10.4050 11.0158 11.0158 11.3555 11.3622 k = 0.2209 0.1276 0.0902 ( 2151 PWs) bands (ev): -5.5038 -5.5038 -1.8959 -1.8448 -1.7822 -1.7822 -0.4471 -0.4471 -0.0506 -0.0506 -0.0189 0.0785 3.2803 3.2803 5.5288 5.5288 6.0322 6.1308 7.1373 7.1373 10.4735 10.4735 11.0845 11.0845 11.3868 11.3944 k = 0.2326 0.1343 0.0949 ( 2154 PWs) bands (ev): -5.4838 -5.4838 -1.8951 -1.8435 -1.7705 -1.7705 -0.4389 -0.4389 -0.0511 -0.0511 -0.0144 0.0843 3.1410 3.1410 5.4928 5.4928 5.9955 6.0947 7.1370 7.1370 10.5380 10.5380 11.1628 11.1628 11.4154 11.4238 k = 0.2442 0.1410 0.0997 ( 2160 PWs) bands (ev): -5.4635 -5.4635 -1.8943 -1.8423 -1.7581 -1.7581 -0.4304 -0.4304 -0.0509 -0.0509 -0.0096 0.0900 3.0027 3.0027 5.4571 5.4571 5.9594 6.0587 7.1340 7.1340 10.5977 10.5977 11.2509 11.2509 11.4412 11.4501 k = 0.2558 0.1477 0.1044 ( 2154 PWs) bands (ev): -5.4429 -5.4429 -1.8932 -1.8413 -1.7450 -1.7450 -0.4215 -0.4215 -0.0500 -0.0500 -0.0044 0.0954 2.8657 2.8657 5.4217 5.4217 5.9239 6.0228 7.1288 7.1288 10.6519 10.6519 11.3483 11.3483 11.4640 11.4733 k = 0.2674 0.1544 0.1092 ( 2160 PWs) bands (ev): -5.4223 -5.4223 -1.8921 -1.8405 -1.7313 -1.7313 -0.4125 -0.4125 -0.0482 -0.0482 0.0010 0.1006 2.7301 2.7301 5.3868 5.3868 5.8893 5.9872 7.1217 7.1217 10.7005 10.7005 11.4542 11.4542 11.4838 11.4932 k = 0.2791 0.1611 0.1139 ( 2154 PWs) bands (ev): -5.4018 -5.4018 -1.8909 -1.8398 -1.7169 -1.7169 -0.4034 -0.4034 -0.0454 -0.0454 0.0068 0.1056 2.5963 2.5963 5.3527 5.3527 5.8557 5.9522 7.1132 7.1132 10.7439 10.7439 11.5005 11.5098 11.5676 11.5676 k = 0.2907 0.1678 0.1187 ( 2154 PWs) bands (ev): -5.3814 -5.3814 -1.8896 -1.8393 -1.7021 -1.7021 -0.3942 -0.3942 -0.0412 -0.0412 0.0129 0.1103 2.4643 2.4643 5.3194 5.3194 5.8231 5.9178 7.1037 7.1037 10.7823 10.7823 11.5142 11.5233 11.6871 11.6871 k = 0.3023 0.1745 0.1234 ( 2160 PWs) bands (ev): -5.3612 -5.3612 -1.8881 -1.8389 -1.6867 -1.6867 -0.3851 -0.3851 -0.0356 -0.0356 0.0191 0.1147 2.3346 2.3346 5.2871 5.2871 5.7919 5.8842 7.0933 7.0933 10.8162 10.8162 11.5251 11.5337 11.8114 11.8114 k = 0.3140 0.1813 0.1282 ( 2157 PWs) bands (ev): -5.3414 -5.3414 -1.8866 -1.8388 -1.6709 -1.6709 -0.3762 -0.3762 -0.0283 -0.0283 0.0256 0.1188 2.2071 2.2071 5.2560 5.2560 5.7620 5.8515 7.0824 7.0824 10.8460 10.8460 11.5333 11.5414 11.9394 11.9394 k = 0.3256 0.1880 0.1329 ( 2151 PWs) bands (ev): -5.3221 -5.3221 -1.8850 -1.8388 -1.6549 -1.6549 -0.3677 -0.3677 -0.0190 -0.0190 0.0322 0.1225 2.0823 2.0823 5.2262 5.2262 5.7336 5.8199 7.0713 7.0713 10.8720 10.8720 11.5391 11.5466 12.0696 12.0696 k = 0.3372 0.1947 0.1377 ( 2151 PWs) bands (ev): -5.3035 -5.3035 -1.8833 -1.8390 -1.6386 -1.6386 -0.3596 -0.3596 -0.0075 -0.0075 0.0389 0.1258 1.9602 1.9602 5.1977 5.1977 5.7068 5.7895 7.0602 7.0602 10.8947 10.8947 11.5428 11.5496 12.2005 12.2005 k = 0.3488 0.2014 0.1424 ( 2151 PWs) bands (ev): -5.2855 -5.2855 -1.8815 -1.8393 -1.6223 -1.6223 -0.3521 -0.3521 0.0065 0.0065 0.0457 0.1287 1.8412 1.8412 5.1708 5.1708 5.6817 5.7604 7.0492 7.0492 10.9144 10.9144 11.5447 11.5508 12.3306 12.3306 k = 0.3605 0.2081 0.1472 ( 2159 PWs) bands (ev): -5.2684 -5.2684 -1.8797 -1.8398 -1.6060 -1.6060 -0.3452 -0.3452 0.0231 0.0231 0.0525 0.1311 1.7254 1.7254 5.1454 5.1454 5.6584 5.7326 7.0385 7.0385 10.9313 10.9313 11.5450 11.5504 12.4581 12.4581 k = 0.3721 0.2148 0.1519 ( 2159 PWs) bands (ev): -5.2522 -5.2522 -1.8779 -1.8405 -1.5901 -1.5901 -0.3391 -0.3391 0.0427 0.0427 0.0594 0.1331 1.6131 1.6131 5.1217 5.1217 5.6370 5.7064 7.0283 7.0283 10.9458 10.9458 11.5442 11.5488 12.5808 12.5808 k = 0.3837 0.2215 0.1567 ( 2156 PWs) bands (ev): -5.2370 -5.2370 -1.8759 -1.8413 -1.5745 -1.5745 -0.3337 -0.3337 0.0652 0.0652 0.0661 0.1346 1.5045 1.5045 5.0998 5.0998 5.6175 5.6818 7.0186 7.0186 10.9580 10.9580 11.5423 11.5463 12.6963 12.6963 k = 0.3953 0.2283 0.1614 ( 2156 PWs) bands (ev): -5.2230 -5.2230 -1.8740 -1.8423 -1.5596 -1.5596 -0.3291 -0.3291 0.0728 0.0908 0.0908 0.1356 1.3999 1.3999 5.0797 5.0797 5.6001 5.6589 7.0096 7.0096 10.9684 10.9684 11.5399 11.5432 12.8020 12.8020 k = 0.4070 0.2350 0.1661 ( 2156 PWs) bands (ev): -5.2102 -5.2102 -1.8720 -1.8434 -1.5456 -1.5456 -0.3252 -0.3252 0.0793 0.1195 0.1195 0.1362 1.2997 1.2997 5.0616 5.0616 5.5847 5.6378 7.0014 7.0014 10.9770 10.9770 11.5370 11.5397 12.8952 12.8952 k = 0.4186 0.2417 0.1709 ( 2156 PWs) bands (ev): -5.1987 -5.1987 -1.8700 -1.8446 -1.5326 -1.5326 -0.3220 -0.3220 0.0857 0.1362 0.1510 0.1510 1.2043 1.2043 5.0454 5.0454 5.5715 5.6185 6.9939 6.9939 10.9841 10.9841 11.5339 11.5361 12.9739 12.9739 k = 0.4302 0.2484 0.1756 ( 2165 PWs) bands (ev): -5.1886 -5.1886 -1.8679 -1.8459 -1.5208 -1.5208 -0.3194 -0.3194 0.0918 0.1357 0.1852 0.1852 1.1143 1.1143 5.0313 5.0313 5.5604 5.6012 6.9874 6.9874 10.9898 10.9898 11.5308 11.5326 13.0374 13.0374 k = 0.4419 0.2551 0.1804 ( 2159 PWs) bands (ev): -5.1799 -5.1799 -1.8659 -1.8474 -1.5105 -1.5105 -0.3173 -0.3173 0.0977 0.1346 0.2214 0.2214 1.0304 1.0304 5.0193 5.0193 5.5516 5.5859 6.9818 6.9818 10.9944 10.9944 11.5279 11.5293 13.0860 13.0860 k = 0.4535 0.2618 0.1851 ( 2156 PWs) bands (ev): -5.1727 -5.1727 -1.8639 -1.8489 -1.5017 -1.5017 -0.3158 -0.3158 0.1032 0.1331 0.2586 0.2586 0.9539 0.9539 5.0094 5.0094 5.5449 5.5726 6.9771 6.9771 10.9980 10.9980 11.5253 11.5264 13.1217 13.1217 k = 0.4651 0.2685 0.1899 ( 2156 PWs) bands (ev): -5.1671 -5.1671 -1.8618 -1.8506 -1.4948 -1.4948 -0.3146 -0.3146 0.1085 0.1310 0.2950 0.2950 0.8868 0.8868 5.0017 5.0017 5.5405 5.5614 6.9735 6.9735 11.0006 11.0006 11.5232 11.5240 13.1464 13.1464 k = 0.4767 0.2752 0.1946 ( 2150 PWs) bands (ev): -5.1630 -5.1630 -1.8599 -1.8523 -1.4897 -1.4897 -0.3138 -0.3138 0.1133 0.1284 0.3273 0.3273 0.8324 0.8324 4.9961 4.9961 5.5384 5.5524 6.9709 6.9709 11.0025 11.0025 11.5217 11.5222 13.1625 13.1625 k = 0.4884 0.2820 0.1994 ( 2138 PWs) bands (ev): -5.1606 -5.1606 -1.8579 -1.8541 -1.4866 -1.4866 -0.3134 -0.3134 0.1178 0.1253 0.3508 0.3508 0.7956 0.7956 4.9928 4.9928 5.5385 5.5455 6.9693 6.9693 11.0035 11.0035 11.5208 11.5211 13.1714 13.1714 k = 0.5000 0.2887 0.2041 ( 2138 PWs) bands (ev): -5.1597 -5.1597 -1.8560 -1.8560 -1.4856 -1.4856 -0.3132 -0.3132 0.1218 0.1218 0.3595 0.3595 0.7824 0.7824 4.9917 4.9917 5.5409 5.5409 6.9688 6.9688 11.0039 11.0039 11.5206 11.5206 13.1743 13.1743 k = 0.5000 0.2887 0.2041 ( 2138 PWs) bands (ev): -5.1597 -5.1597 -1.8560 -1.8560 -1.4856 -1.4856 -0.3132 -0.3132 0.1218 0.1218 0.3595 0.3595 0.7824 0.7824 4.9917 4.9917 5.5409 5.5409 6.9688 6.9688 11.0039 11.0039 11.5206 11.5206 13.1743 13.1743 k = 0.5042 0.2766 0.2109 ( 2138 PWs) bands (ev): -5.1595 -5.1592 -1.8558 -1.8558 -1.4936 -1.4775 -0.3149 -0.3111 0.1216 0.1216 0.3576 0.3613 0.7766 0.7902 4.9838 4.9879 5.5321 5.5321 6.9765 6.9869 10.9966 11.0106 11.5183 11.5185 13.1644 13.1935 k = 0.5083 0.2646 0.2177 ( 2152 PWs) bands (ev): -5.1586 -5.1579 -1.8552 -1.8551 -1.5017 -1.4695 -0.3161 -0.3085 0.1209 0.1210 0.3554 0.3628 0.7728 0.7999 4.9644 4.9723 5.5069 5.5070 7.0089 7.0295 10.9882 11.0164 11.5119 11.5135 13.1635 13.2203 k = 0.5125 0.2526 0.2245 ( 2154 PWs) bands (ev): -5.1568 -5.1558 -1.8543 -1.8541 -1.5097 -1.4614 -0.3167 -0.3054 0.1199 0.1200 0.3530 0.3641 0.7708 0.8114 4.9332 4.9443 5.4692 5.4696 7.0625 7.0931 10.9775 11.0203 11.5033 11.5083 13.1691 13.2515 k = 0.5167 0.2406 0.2313 ( 2155 PWs) bands (ev): -5.1543 -5.1530 -1.8530 -1.8526 -1.5177 -1.4534 -0.3168 -0.3021 0.1185 0.1188 0.3504 0.3653 0.7706 0.8247 4.8899 4.9033 5.4233 5.4246 7.1331 7.1735 10.9633 11.0206 11.4960 11.5063 13.1775 13.2825 k = 0.5208 0.2285 0.2381 ( 2153 PWs) bands (ev): -5.1511 -5.1495 -1.8514 -1.8506 -1.5256 -1.4454 -0.3164 -0.2984 0.1167 0.1173 0.3477 0.3664 0.7722 0.8397 4.8346 4.8494 5.3736 5.3766 7.2162 7.2665 10.9442 11.0151 11.4941 11.5108 13.1842 13.3085 k = 0.5250 0.2165 0.2449 ( 2157 PWs) bands (ev): -5.1472 -5.1452 -1.8496 -1.8481 -1.5335 -1.4374 -0.3153 -0.2945 0.1146 0.1157 0.3448 0.3674 0.7752 0.8560 4.7679 4.7831 5.3230 5.3284 7.3081 7.3682 10.9200 11.0023 11.5012 11.5241 13.1848 13.3251 k = 0.5292 0.2045 0.2518 ( 2159 PWs) bands (ev): -5.1426 -5.1403 -1.8475 -1.8451 -1.5412 -1.4294 -0.3137 -0.2903 0.1123 0.1140 0.3419 0.3683 0.7796 0.8737 4.6912 4.7061 5.2731 5.2817 7.4055 7.4757 10.8910 10.9820 11.5195 11.5477 13.1763 13.3302 k = 0.5333 0.1925 0.2586 ( 2159 PWs) bands (ev): -5.1374 -5.1348 -1.8451 -1.8416 -1.5489 -1.4215 -0.3115 -0.2860 0.1098 0.1123 0.3391 0.3693 0.7851 0.8924 4.6064 4.6207 5.2246 5.2367 7.5058 7.5863 10.8586 10.9556 11.5493 11.5815 13.1573 13.3231 k = 0.5375 0.1804 0.2654 ( 2161 PWs) bands (ev): -5.1316 -5.1286 -1.8426 -1.8377 -1.5565 -1.4135 -0.3086 -0.2816 0.1072 0.1108 0.3363 0.3704 0.7915 0.9119 4.5154 4.5291 5.1773 5.1930 7.6069 7.6979 10.8245 10.9255 11.5897 11.6252 13.1279 13.3053 k = 0.5417 0.1684 0.2722 ( 2165 PWs) bands (ev): -5.1253 -5.1220 -1.8399 -1.8332 -1.5640 -1.4056 -0.3052 -0.2773 0.1045 0.1094 0.3336 0.3716 0.7985 0.9320 4.4203 4.4336 5.1310 5.1502 7.7068 7.8085 10.7904 10.8944 11.6391 11.6778 13.0896 13.2787 k = 0.5458 0.1564 0.2790 ( 2171 PWs) bands (ev): -5.1185 -5.1148 -1.8371 -1.8281 -1.5714 -1.3978 -0.3012 -0.2730 0.1018 0.1084 0.3311 0.3730 0.8059 0.9524 4.3227 4.3361 5.0853 5.1078 7.8040 7.9165 10.7579 10.8646 11.6959 11.7383 13.0446 13.2459 k = 0.5500 0.1443 0.2858 ( 2167 PWs) bands (ev): -5.1112 -5.1072 -1.8342 -1.8226 -1.5786 -1.3899 -0.2966 -0.2689 0.0991 0.1078 0.3289 0.3747 0.8134 0.9728 4.2244 4.2381 5.0399 5.0655 7.8970 8.0202 10.7283 10.8381 11.7584 11.8060 12.9954 13.2094 k = 0.5542 0.1323 0.2926 ( 2165 PWs) bands (ev): -5.1036 -5.0992 -1.8312 -1.8166 -1.5857 -1.3821 -0.2914 -0.2650 0.0965 0.1076 0.3271 0.3767 0.8206 0.9930 4.1264 4.1411 4.9947 5.0230 7.9846 8.1182 10.7023 10.8164 11.8251 11.8798 12.9448 13.1714 k = 0.5583 0.1203 0.2994 ( 2167 PWs) bands (ev): -5.0956 -5.0909 -1.8283 -1.8101 -1.5926 -1.3743 -0.2857 -0.2614 0.0940 0.1080 0.3257 0.3790 0.8272 1.0124 4.0301 4.0462 4.9496 4.9803 8.0656 8.2090 10.6807 10.8005 11.8942 11.9591 12.8958 13.1340 k = 0.5625 0.1083 0.3062 ( 2169 PWs) bands (ev): -5.0874 -5.0824 -1.8253 -1.8031 -1.5993 -1.3666 -0.2795 -0.2583 0.0917 0.1090 0.3249 0.3819 0.8330 1.0308 3.9364 3.9543 4.9047 4.9375 8.1392 8.2915 10.6633 10.7906 11.9640 12.0431 12.8518 13.0994 k = 0.5667 0.0962 0.3130 ( 2168 PWs) bands (ev): -5.0790 -5.0737 -1.8224 -1.7956 -1.6058 -1.3589 -0.2728 -0.2556 0.0894 0.1106 0.3247 0.3853 0.8376 1.0478 3.8462 3.8663 4.8600 4.8945 8.2046 8.3648 10.6498 10.7864 12.0323 12.1310 12.8166 13.0695 k = 0.5708 0.0842 0.3198 ( 2165 PWs) bands (ev): -5.0705 -5.0649 -1.8195 -1.7878 -1.6122 -1.3514 -0.2658 -0.2534 0.0873 0.1128 0.3253 0.3894 0.8407 1.0630 3.7603 3.7829 4.8156 4.8516 8.2616 8.4282 10.6395 10.7868 12.0968 12.2222 12.7946 13.0463 k = 0.5750 0.0722 0.3266 ( 2169 PWs) bands (ev): -5.0620 -5.0561 -1.8168 -1.7795 -1.6184 -1.3439 -0.2584 -0.2518 0.0853 0.1156 0.3269 0.3942 0.8420 1.0760 3.6796 3.7049 4.7716 4.8088 8.3099 8.4816 10.6311 10.7899 12.1554 12.3159 12.7898 13.0315 k = 0.5792 0.0601 0.3334 ( 2169 PWs) bands (ev): -5.0535 -5.0473 -1.8142 -1.7710 -1.6244 -1.3367 -0.2508 -0.2507 0.0832 0.1189 0.3296 0.3999 0.8412 1.0863 3.6048 3.6329 4.7284 4.7663 8.3499 8.5250 10.6231 10.7929 12.2076 12.4116 12.8050 13.0268 k = 0.5833 0.0481 0.3402 ( 2176 PWs) bands (ev): -5.0452 -5.0388 -1.8117 -1.7621 -1.6301 -1.3296 -0.2502 -0.2430 0.0810 0.1225 0.3336 0.4066 0.8382 1.0935 3.5366 3.5675 4.6859 4.7244 8.3819 8.5591 10.6139 10.7928 12.2555 12.5084 12.8405 13.0335 k = 0.5875 0.0361 0.3470 ( 2165 PWs) bands (ev): -5.0370 -5.0304 -1.8094 -1.7531 -1.6356 -1.3229 -0.2503 -0.2352 0.0787 0.1265 0.3391 0.4144 0.8328 1.0974 3.4756 3.5090 4.6445 4.6831 8.4066 8.5847 10.6016 10.7865 12.3036 12.6058 12.8935 13.0523 k = 0.5917 0.0241 0.3538 ( 2163 PWs) bands (ev): -5.0292 -5.0223 -1.8074 -1.7439 -1.6409 -1.3164 -0.2509 -0.2275 0.0761 0.1305 0.3462 0.4234 0.8249 1.0977 3.4224 3.4579 4.6043 4.6428 8.4248 8.6026 10.5850 10.7713 12.3568 12.7031 12.9599 13.0832 k = 0.5958 0.0120 0.3606 ( 2165 PWs) bands (ev): -5.0217 -5.0147 -1.8055 -1.7348 -1.6458 -1.3105 -0.2520 -0.2200 0.0730 0.1345 0.3550 0.4336 0.8147 1.0944 3.3773 3.4145 4.5655 4.6036 8.4374 8.6141 10.5628 10.7455 12.4188 12.7998 13.0352 13.1254 k = 0.6000-0.0000 0.3674 ( 2166 PWs) bands (ev): -5.0147 -5.0075 -1.8039 -1.7258 -1.6503 -1.3050 -0.2536 -0.2127 0.0695 0.1383 0.3656 0.4450 0.8025 1.0873 3.3407 3.3790 4.5282 4.5656 8.4451 8.6203 10.5344 10.7087 12.4910 12.8954 13.1159 13.1769 k = 0.6042-0.0120 0.3742 ( 2166 PWs) bands (ev): -5.0082 -5.0009 -1.8025 -1.7172 -1.6543 -1.3002 -0.2556 -0.2059 0.0653 0.1417 0.3778 0.4574 0.7887 1.0769 3.3127 3.3513 4.4927 4.5291 8.4488 8.6221 10.4997 10.6613 12.5725 12.9890 13.1994 13.2346 k = 0.6083-0.0241 0.3810 ( 2168 PWs) bands (ev): -5.0023 -4.9950 -1.8014 -1.7094 -1.6575 -1.2960 -0.2579 -0.1996 0.0604 0.1446 0.3913 0.4707 0.7741 1.0637 3.2933 3.3316 4.4592 4.4942 8.4494 8.6205 10.4587 10.6047 12.6605 13.0794 13.2836 13.2941 k = 0.6125-0.0361 0.3878 ( 2164 PWs) bands (ev): -4.9972 -4.9897 -1.8005 -1.7030 -1.6594 -1.2928 -0.2605 -0.1939 0.0547 0.1470 0.4055 0.4844 0.7598 1.0484 3.2824 3.3195 4.4277 4.4612 8.4474 8.6163 10.4120 10.5403 12.7500 13.1647 13.3500 13.3670 k = 0.6167-0.0481 0.3946 ( 2161 PWs) bands (ev): -4.9927 -4.9853 -1.7999 -1.6986 -1.6594 -1.2905 -0.2634 -0.1890 0.0483 0.1487 0.4194 0.4978 0.7474 1.0322 3.2795 3.3149 4.3986 4.4301 8.4435 8.6104 10.3603 10.4697 12.8345 13.2416 13.3973 13.4479 k = 0.6208-0.0601 0.4014 ( 2165 PWs) bands (ev): -4.9891 -4.9817 -1.7995 -1.6968 -1.6571 -1.2892 -0.2665 -0.1850 0.0412 0.1497 0.4316 0.5100 0.7388 1.0166 3.2844 3.3174 4.3718 4.4011 8.4383 8.6031 10.3042 10.3945 12.9065 13.3040 13.4347 13.5234 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.6181-0.0682 0.4196 ( 2160 PWs) bands (ev): -4.9863 -4.9789 -1.7991 -1.6973 -1.6531 -1.2889 -0.2695 -0.1816 0.0331 0.1499 0.4395 0.5207 0.7366 1.0032 3.2967 3.3282 4.3431 4.3703 8.4385 8.6024 10.2460 10.3172 12.9456 13.3091 13.4255 13.6288 k = 0.6111-0.0642 0.4309 ( 2162 PWs) bands (ev): -4.9860 -4.9786 -1.7983 -1.6974 -1.6538 -1.2883 -0.2687 -0.1802 0.0322 0.1498 0.4381 0.5233 0.7364 1.0021 3.2975 3.3328 4.3296 4.3581 8.4578 8.6240 10.2496 10.3212 12.9054 13.2193 13.3828 13.6060 k = 0.6042-0.0601 0.4423 ( 2169 PWs) bands (ev): -4.9856 -4.9780 -1.7970 -1.6976 -1.6550 -1.2872 -0.2676 -0.1779 0.0307 0.1495 0.4359 0.5275 0.7360 1.0003 3.2993 3.3400 4.3079 4.3381 8.4891 8.6594 10.2556 10.3282 12.8386 13.1116 13.3452 13.5233 k = 0.5972-0.0561 0.4536 ( 2173 PWs) bands (ev): -4.9849 -4.9773 -1.7951 -1.6979 -1.6566 -1.2857 -0.2660 -0.1746 0.0287 0.1490 0.4331 0.5331 0.7355 0.9978 3.3022 3.3496 4.2788 4.3107 8.5313 8.7079 10.2640 10.3385 12.7477 13.0047 13.3011 13.4259 k = 0.5903-0.0521 0.4649 ( 2174 PWs) bands (ev): -4.9840 -4.9763 -1.7928 -1.6982 -1.6586 -1.2839 -0.2641 -0.1702 0.0261 0.1485 0.4300 0.5398 0.7347 0.9944 3.3064 3.3615 4.2435 4.2767 8.5829 8.7683 10.2750 10.3526 12.6386 12.9004 13.2482 13.3262 k = 0.5833-0.0481 0.4763 ( 2172 PWs) bands (ev): -4.9830 -4.9752 -1.7900 -1.6986 -1.6610 -1.2817 -0.2621 -0.1648 0.0231 0.1478 0.4267 0.5477 0.7337 0.9901 3.3118 3.3753 4.2031 4.2369 8.6419 8.8393 10.2886 10.3711 12.5180 12.7968 13.1844 13.2310 k = 0.5764-0.0441 0.4876 ( 2184 PWs) bands (ev): -4.9819 -4.9740 -1.7868 -1.6991 -1.6638 -1.2793 -0.2599 -0.1584 0.0195 0.1471 0.4234 0.5564 0.7324 0.9850 3.3186 3.3911 4.1589 4.1922 8.7061 8.9192 10.3051 10.3948 12.3914 12.6924 13.1043 13.1489 k = 0.5694-0.0401 0.4990 ( 2186 PWs) bands (ev): -4.9807 -4.9726 -1.7832 -1.6997 -1.6668 -1.2767 -0.2577 -0.1508 0.0154 0.1462 0.4202 0.5659 0.7308 0.9788 3.3265 3.4087 4.1123 4.1439 8.7734 9.0060 10.3252 10.4242 12.2620 12.5871 13.0134 13.0767 k = 0.5625-0.0361 0.5103 ( 2186 PWs) bands (ev): -4.9794 -4.9712 -1.7792 -1.7003 -1.6701 -1.2739 -0.2557 -0.1423 0.0110 0.1452 0.4172 0.5761 0.7289 0.9716 3.3354 3.4281 4.0644 4.0930 8.8413 9.0973 10.3497 10.4601 12.1319 12.4820 12.9219 13.0063 k = 0.5556-0.0321 0.5217 ( 2181 PWs) bands (ev): -4.9781 -4.9697 -1.7750 -1.7010 -1.6735 -1.2711 -0.2537 -0.1328 0.0061 0.1442 0.4146 0.5868 0.7267 0.9634 3.3451 3.4492 4.0167 4.0405 8.9075 9.1903 10.3801 10.5027 12.0023 12.3782 12.8331 12.9365 k = 0.5486-0.0281 0.5330 ( 2181 PWs) bands (ev): -4.9767 -4.9682 -1.7705 -1.7017 -1.6771 -1.2683 -0.2519 -0.1225 0.0008 0.1432 0.4122 0.5980 0.7242 0.9543 3.3553 3.4719 3.9703 3.9876 8.9696 9.2815 10.4182 10.5519 11.8739 12.2774 12.7490 12.8679 k = 0.5417-0.0241 0.5443 ( 2182 PWs) bands (ev): -4.9754 -4.9667 -1.7659 -1.7025 -1.6808 -1.2657 -0.2503 -0.1117 -0.0047 0.1421 0.4104 0.6094 0.7215 0.9443 3.3656 3.4961 3.9266 3.9352 9.0258 9.3673 10.4659 10.6070 11.7473 12.1813 12.6708 12.8017 k = 0.5347-0.0200 0.5557 ( 2178 PWs) bands (ev): -4.9741 -4.9654 -1.7613 -1.7031 -1.6844 -1.2631 -0.2489 -0.1006 -0.0106 0.1411 0.4090 0.6207 0.7186 0.9336 3.3756 3.5217 3.8843 3.8867 9.0745 9.4440 10.5254 10.6663 11.6230 12.0918 12.6000 12.7391 k = 0.5278-0.0160 0.5670 ( 2172 PWs) bands (ev): -4.9730 -4.9641 -1.7570 -1.7037 -1.6880 -1.2609 -0.2478 -0.0895 -0.0166 0.1402 0.4081 0.6316 0.7158 0.9228 3.3846 3.5484 3.8359 3.8519 9.1147 9.5082 10.5976 10.7268 11.5015 12.0115 12.5385 12.6815 k = 0.5208-0.0120 0.5784 ( 2176 PWs) bands (ev): -4.9721 -4.9631 -1.7531 -1.7039 -1.6914 -1.2590 -0.2469 -0.0788 -0.0228 0.1394 0.4077 0.6414 0.7131 0.9123 3.3922 3.5760 3.7908 3.8234 9.1457 9.5578 10.6822 10.7841 11.3834 11.9436 12.4882 12.6307 k = 0.5139-0.0080 0.5897 ( 2180 PWs) bands (ev): -4.9713 -4.9623 -1.7500 -1.7036 -1.6945 -1.2575 -0.2462 -0.0692 -0.0287 0.1388 0.4077 0.6496 0.7109 0.9032 3.3977 3.6036 3.7503 3.8023 9.1674 9.5922 10.7746 10.8336 11.2704 11.8920 12.4511 12.5888 k = 0.5069-0.0040 0.6010 ( 2180 PWs) bands (ev): -4.9708 -4.9618 -1.7480 -1.7025 -1.6975 -1.2566 -0.2458 -0.0617 -0.0337 0.1384 0.4079 0.6552 0.7093 0.8968 3.4009 3.6290 3.7172 3.7893 9.1800 9.6117 10.8488 10.8855 11.1685 11.8602 12.4290 12.5592 k = 0.5000-0.0000 0.6124 ( 2180 PWs) bands (ev): -4.9707 -4.9616 -1.7474 -1.7008 -1.6997 -1.2562 -0.2457 -0.0587 -0.0359 0.1383 0.4081 0.6574 0.7086 0.8943 3.4019 3.6420 3.7016 3.7850 9.1841 9.6179 10.8654 10.9339 11.1133 11.8498 12.4220 12.5477 k = 0.5000-0.0000 0.6124 ( 2180 PWs) bands (ev): -4.9707 -4.9616 -1.7474 -1.7008 -1.6997 -1.2562 -0.2457 -0.0587 -0.0359 0.1383 0.4081 0.6574 0.7086 0.8943 3.4019 3.6420 3.7016 3.7850 9.1841 9.6179 10.8654 10.9339 11.1133 11.8498 12.4220 12.5477 k = 0.5000 0.0082 0.6007 ( 2180 PWs) bands (ev): -4.9711 -4.9620 -1.7477 -1.7043 -1.6963 -1.2566 -0.2457 -0.0641 -0.0310 0.1382 0.4072 0.6532 0.7094 0.8996 3.3986 3.6192 3.7280 3.7928 9.1813 9.6134 10.8632 10.9362 11.1132 11.8428 12.4255 12.5671 k = 0.5000 0.0165 0.5890 ( 2180 PWs) bands (ev): -4.9723 -4.9632 -1.7487 -1.7083 -1.6923 -1.2579 -0.2457 -0.0747 -0.0217 0.1381 0.4047 0.6411 0.7128 0.9139 3.3898 3.5838 3.7738 3.8155 9.1729 9.6000 10.8562 10.9423 11.1140 11.8235 12.4408 12.6184 k = 0.5000 0.0247 0.5774 ( 2178 PWs) bands (ev): -4.9742 -4.9652 -1.7503 -1.7125 -1.6883 -1.2599 -0.2457 -0.0867 -0.0119 0.1378 0.4008 0.6227 0.7197 0.9343 3.3779 3.5507 3.8231 3.8518 9.1589 9.5781 10.8440 10.9496 11.1191 11.7964 12.4730 12.6910 k = 0.5000 0.0330 0.5657 ( 2184 PWs) bands (ev): -4.9770 -4.9680 -1.7525 -1.7168 -1.6841 -1.2627 -0.2458 -0.0993 -0.0023 0.1374 0.3958 0.6004 0.7296 0.9578 3.3655 3.5221 3.8729 3.9000 9.1396 9.5482 10.8257 10.9551 11.1323 11.7669 12.5222 12.7782 k = 0.5000 0.0412 0.5541 ( 2184 PWs) bands (ev): -4.9804 -4.9716 -1.7552 -1.7214 -1.6799 -1.2663 -0.2459 -0.1121 0.0068 0.1370 0.3900 0.5765 0.7418 0.9824 3.3551 3.4990 3.9243 3.9560 9.1152 9.5110 10.8018 10.9566 11.1555 11.7404 12.5863 12.8758 k = 0.5000 0.0495 0.5424 ( 2182 PWs) bands (ev): -4.9846 -4.9759 -1.7583 -1.7263 -1.6755 -1.2705 -0.2461 -0.1249 0.0152 0.1364 0.3838 0.5524 0.7553 1.0066 3.3484 3.4819 3.9786 4.0161 9.0857 9.4671 10.7734 10.9528 11.1885 11.7208 12.6625 12.9814 k = 0.5000 0.0577 0.5307 ( 2178 PWs) bands (ev): -4.9894 -4.9809 -1.7618 -1.7314 -1.6710 -1.2753 -0.2463 -0.1377 0.0230 0.1358 0.3774 0.5288 0.7695 1.0292 3.3467 3.4714 4.0358 4.0786 9.0515 9.4171 10.7424 10.9434 11.2294 11.7110 12.7483 13.0933 k = 0.5000 0.0660 0.5191 ( 2186 PWs) bands (ev): -4.9949 -4.9866 -1.7656 -1.7368 -1.6663 -1.2807 -0.2466 -0.1503 0.0301 0.1351 0.3710 0.5065 0.7836 1.0494 3.3511 3.4679 4.0956 4.1428 9.0126 9.3614 10.7107 10.9287 11.2762 11.7124 12.8416 13.2102 k = 0.5000 0.0742 0.5074 ( 2190 PWs) bands (ev): -5.0010 -4.9928 -1.7696 -1.7425 -1.6616 -1.2866 -0.2471 -0.1627 0.0365 0.1343 0.3646 0.4859 0.7970 1.0667 3.3624 3.4716 4.1573 4.2080 8.9692 9.3006 10.6800 10.9094 11.3272 11.7250 12.9403 13.3313 k = 0.5000 0.0825 0.4957 ( 2192 PWs) bands (ev): -5.0076 -4.9997 -1.7738 -1.7484 -1.6566 -1.2929 -0.2478 -0.1747 0.0424 0.1333 0.3584 0.4672 0.8094 1.0806 3.3810 3.4828 4.2205 4.2739 8.9213 9.2349 10.6517 10.8869 11.3808 11.7476 13.0427 13.4556 k = 0.5000 0.0907 0.4841 ( 2188 PWs) bands (ev): -5.0146 -5.0069 -1.7782 -1.7546 -1.6515 -1.2996 -0.2487 -0.1862 0.0477 0.1320 0.3524 0.4507 0.8203 1.0908 3.4074 3.5018 4.2846 4.3400 8.8691 9.1647 10.6268 10.8627 11.4358 11.7785 13.1463 13.5825 k = 0.5000 0.0990 0.4724 ( 2182 PWs) bands (ev): -5.0221 -5.0147 -1.7827 -1.7609 -1.6463 -1.3066 -0.2499 -0.1972 0.0526 0.1305 0.3467 0.4364 0.8295 1.0972 3.4417 3.5284 4.3493 4.4061 8.8124 9.0903 10.6060 10.8386 11.4907 11.8154 13.2469 13.7106 k = 0.5000 0.1072 0.4607 ( 2182 PWs) bands (ev): -5.0299 -5.0227 -1.7872 -1.7673 -1.6409 -1.3137 -0.2516 -0.2076 0.0571 0.1287 0.3415 0.4241 0.8367 1.0996 3.4839 3.5628 4.4142 4.4717 8.7514 9.0117 10.5900 10.8160 11.5443 11.8557 13.3335 13.7219 k = 0.5000 0.1155 0.4491 ( 2180 PWs) bands (ev): -5.0380 -5.0311 -1.7919 -1.7737 -1.6353 -1.3211 -0.2537 -0.2172 0.0614 0.1267 0.3369 0.4139 0.8418 1.0984 3.5337 3.6048 4.4790 4.5366 8.6860 8.9292 10.5791 10.7962 11.5950 11.8968 13.3702 13.6372 k = 0.5000 0.1237 0.4374 ( 2182 PWs) bands (ev): -5.0463 -5.0397 -1.7965 -1.7802 -1.6296 -1.3286 -0.2566 -0.2259 0.0654 0.1245 0.3330 0.4054 0.8448 1.0936 3.5910 3.6543 4.5434 4.6006 8.6163 8.8430 10.5735 10.7803 11.6412 11.9353 13.3145 13.6351 k = 0.5000 0.1320 0.4257 ( 2178 PWs) bands (ev): -5.0547 -5.0484 -1.8011 -1.7866 -1.6237 -1.3363 -0.2602 -0.2336 0.0693 0.1221 0.3299 0.3984 0.8459 1.0855 3.6553 3.7108 4.6070 4.6633 8.5421 8.7531 10.5733 10.7689 11.6813 11.9675 13.2189 13.6301 k = 0.5000 0.1402 0.4141 ( 2174 PWs) bands (ev): -5.0633 -5.0573 -1.8057 -1.7930 -1.6176 -1.3440 -0.2648 -0.2401 0.0731 0.1197 0.3276 0.3926 0.8450 1.0746 3.7260 3.7741 4.6696 4.7246 8.4637 8.6596 10.5786 10.7626 11.7132 11.9890 13.1281 13.5744 k = 0.5000 0.1485 0.4024 ( 2174 PWs) bands (ev): -5.0718 -5.0661 -1.8103 -1.7992 -1.6114 -1.3517 -0.2700 -0.2458 0.0768 0.1174 0.3262 0.3879 0.8425 1.0612 3.8026 3.8437 4.7310 4.7841 8.3810 8.5627 10.5892 10.7619 11.7353 11.9955 13.0563 13.5025 k = 0.5000 0.1567 0.3908 ( 2172 PWs) bands (ev): -5.0802 -5.0749 -1.8147 -1.8052 -1.6050 -1.3595 -0.2757 -0.2507 0.0805 0.1154 0.3255 0.3841 0.8385 1.0457 3.8844 3.9189 4.7910 4.8419 8.2943 8.4626 10.6050 10.7668 11.7460 11.9839 13.0092 13.4371 k = 0.5000 0.1650 0.3791 ( 2174 PWs) bands (ev): -5.0886 -5.0836 -1.8191 -1.8110 -1.5984 -1.3673 -0.2815 -0.2553 0.0843 0.1137 0.3257 0.3809 0.8332 1.0285 3.9706 3.9994 4.8495 4.8977 8.2038 8.3593 10.6256 10.7774 11.7445 11.9541 12.9878 13.3856 k = 0.5000 0.1732 0.3674 ( 2174 PWs) bands (ev): -5.0967 -5.0920 -1.8233 -1.8166 -1.5917 -1.3751 -0.2872 -0.2597 0.0880 0.1124 0.3264 0.3783 0.8270 1.0100 4.0605 4.0842 4.9064 4.9515 8.1099 8.2531 10.6508 10.7935 11.7311 11.9092 12.9889 13.3500 k = 0.5000 0.1815 0.3558 ( 2172 PWs) bands (ev): -5.1046 -5.1002 -1.8273 -1.8218 -1.5848 -1.3829 -0.2925 -0.2641 0.0917 0.1115 0.3277 0.3761 0.8200 0.9905 4.1530 4.1727 4.9617 5.0033 8.0127 8.1444 10.6799 10.8146 11.7071 11.8544 13.0069 13.3295 k = 0.5000 0.1897 0.3441 ( 2168 PWs) bands (ev): -5.1121 -5.1081 -1.8312 -1.8268 -1.5778 -1.3908 -0.2974 -0.2685 0.0953 0.1112 0.3294 0.3743 0.8127 0.9705 4.2472 4.2640 5.0155 5.0532 7.9130 8.0334 10.7123 10.8401 11.6750 11.7951 13.0357 13.3215 k = 0.5000 0.1979 0.3324 ( 2160 PWs) bands (ev): -5.1193 -5.1156 -1.8348 -1.8314 -1.5706 -1.3986 -0.3018 -0.2729 0.0989 0.1112 0.3316 0.3727 0.8052 0.9502 4.3420 4.3570 5.0679 5.1014 7.8111 7.9207 10.7473 10.8690 11.6378 11.7356 13.0698 13.3228 k = 0.5000 0.2062 0.3208 ( 2162 PWs) bands (ev): -5.1260 -5.1227 -1.8382 -1.8356 -1.5633 -1.4064 -0.3057 -0.2774 0.1023 0.1117 0.3340 0.3714 0.7979 0.9300 4.4360 4.4503 5.1192 5.1482 7.7079 7.8070 10.7840 10.8999 11.5990 11.6795 13.1046 13.3291 k = 0.5000 0.2144 0.3091 ( 2162 PWs) bands (ev): -5.1322 -5.1292 -1.8414 -1.8395 -1.5559 -1.4143 -0.3090 -0.2819 0.1057 0.1125 0.3366 0.3702 0.7909 0.9101 4.5278 4.5423 5.1698 5.1941 7.6043 7.6931 10.8210 10.9311 11.5622 11.6291 13.1360 13.3365 k = 0.5000 0.2227 0.2974 ( 2158 PWs) bands (ev): -5.1379 -5.1352 -1.8443 -1.8429 -1.5483 -1.4221 -0.3117 -0.2863 0.1088 0.1136 0.3393 0.3692 0.7847 0.8908 4.6159 4.6308 5.2203 5.2398 7.5012 7.5800 10.8571 10.9605 11.5307 11.5863 13.1611 13.3410 k = 0.5000 0.2309 0.2858 ( 2162 PWs) bands (ev): -5.1430 -5.1407 -1.8470 -1.8460 -1.5407 -1.4300 -0.3139 -0.2906 0.1117 0.1149 0.3422 0.3682 0.7793 0.8724 4.6982 4.7136 5.2711 5.2859 7.4002 7.4692 10.8907 10.9856 11.5073 11.5522 13.1776 13.3391 k = 0.5000 0.2392 0.2741 ( 2158 PWs) bands (ev): -5.1475 -5.1455 -1.8493 -1.8487 -1.5330 -1.4379 -0.3154 -0.2947 0.1143 0.1163 0.3450 0.3673 0.7750 0.8550 4.7729 4.7883 5.3225 5.3328 7.3031 7.3623 10.9202 11.0045 11.4938 11.5279 13.1848 13.3286 k = 0.5000 0.2474 0.2624 ( 2158 PWs) bands (ev): -5.1513 -5.1497 -1.8513 -1.8509 -1.5252 -1.4458 -0.3164 -0.2986 0.1165 0.1177 0.3478 0.3663 0.7721 0.8389 4.8379 4.8528 5.3740 5.3805 7.2120 7.2617 10.9447 11.0162 11.4901 11.5135 13.1837 13.3090 k = 0.5000 0.2557 0.2508 ( 2154 PWs) bands (ev): -5.1544 -5.1531 -1.8529 -1.8528 -1.5173 -1.4537 -0.3168 -0.3022 0.1184 0.1190 0.3505 0.3653 0.7706 0.8242 4.8920 4.9054 5.4240 5.4276 7.1300 7.1700 10.9637 11.0209 11.4943 11.5081 13.1770 13.2819 k = 0.5000 0.2639 0.2391 ( 2158 PWs) bands (ev): -5.1569 -5.1559 -1.8543 -1.8542 -1.5094 -1.4617 -0.3167 -0.3055 0.1199 0.1201 0.3531 0.3641 0.7708 0.8111 4.9344 4.9454 5.4698 5.4714 7.0606 7.0909 10.9778 11.0203 11.5027 11.5092 13.1688 13.2507 k = 0.5000 0.2722 0.2275 ( 2152 PWs) bands (ev): -5.1586 -5.1579 -1.8552 -1.8552 -1.5015 -1.4696 -0.3161 -0.3085 0.1209 0.1210 0.3554 0.3628 0.7728 0.7997 4.9650 4.9728 5.5074 5.5079 7.0080 7.0284 10.9884 11.0163 11.5118 11.5139 13.1634 13.2197 k = 0.5000 0.2804 0.2158 ( 2140 PWs) bands (ev): -5.1595 -5.1592 -1.8558 -1.8558 -1.4936 -1.4776 -0.3149 -0.3111 0.1216 0.1216 0.3576 0.3613 0.7767 0.7901 4.9840 4.9880 5.5322 5.5323 6.9763 6.9866 10.9967 11.0105 11.5183 11.5186 13.1645 13.1932 k = 0.5000 0.2887 0.2041 ( 2138 PWs) bands (ev): -5.1597 -5.1597 -1.8560 -1.8560 -1.4856 -1.4856 -0.3132 -0.3132 0.1218 0.1218 0.3595 0.3595 0.7824 0.7824 4.9917 4.9917 5.5409 5.5409 6.9688 6.9688 11.0039 11.0039 11.5206 11.5206 13.1743 13.1743 k = 0.5000 0.2887 0.2041 ( 2138 PWs) bands (ev): -5.1597 -5.1597 -1.8560 -1.8560 -1.4856 -1.4856 -0.3132 -0.3132 0.1218 0.1218 0.3595 0.3595 0.7824 0.7824 4.9917 4.9917 5.5409 5.5409 6.9688 6.9688 11.0039 11.0039 11.5206 11.5206 13.1743 13.1743 k = 0.4958 0.2863 0.2177 ( 2138 PWs) bands (ev): -5.1595 -5.1592 -1.8558 -1.8558 -1.4936 -1.4775 -0.3149 -0.3111 0.1216 0.1216 0.3576 0.3613 0.7766 0.7902 4.9838 4.9879 5.5321 5.5321 6.9765 6.9869 10.9966 11.0106 11.5183 11.5185 13.1644 13.1935 k = 0.4917 0.2839 0.2313 ( 2152 PWs) bands (ev): -5.1586 -5.1579 -1.8552 -1.8551 -1.5017 -1.4695 -0.3161 -0.3085 0.1209 0.1210 0.3554 0.3628 0.7728 0.7999 4.9644 4.9723 5.5069 5.5070 7.0089 7.0295 10.9882 11.0164 11.5119 11.5135 13.1635 13.2203 k = 0.4875 0.2815 0.2449 ( 2154 PWs) bands (ev): -5.1568 -5.1558 -1.8543 -1.8541 -1.5097 -1.4614 -0.3167 -0.3054 0.1199 0.1200 0.3530 0.3641 0.7708 0.8114 4.9332 4.9443 5.4692 5.4696 7.0625 7.0931 10.9775 11.0203 11.5033 11.5083 13.1691 13.2515 k = 0.4833 0.2791 0.2586 ( 2155 PWs) bands (ev): -5.1543 -5.1530 -1.8530 -1.8526 -1.5177 -1.4534 -0.3168 -0.3021 0.1185 0.1188 0.3504 0.3653 0.7706 0.8247 4.8899 4.9033 5.4233 5.4246 7.1331 7.1735 10.9633 11.0206 11.4960 11.5063 13.1775 13.2825 k = 0.4792 0.2766 0.2722 ( 2153 PWs) bands (ev): -5.1511 -5.1495 -1.8514 -1.8506 -1.5256 -1.4454 -0.3164 -0.2984 0.1167 0.1173 0.3477 0.3664 0.7722 0.8397 4.8346 4.8494 5.3736 5.3766 7.2162 7.2665 10.9442 11.0151 11.4941 11.5108 13.1842 13.3085 k = 0.4750 0.2742 0.2858 ( 2157 PWs) bands (ev): -5.1472 -5.1452 -1.8496 -1.8481 -1.5335 -1.4374 -0.3153 -0.2945 0.1146 0.1157 0.3448 0.3674 0.7752 0.8560 4.7679 4.7831 5.3230 5.3284 7.3081 7.3682 10.9200 11.0023 11.5012 11.5241 13.1848 13.3251 k = 0.4708 0.2718 0.2994 ( 2159 PWs) bands (ev): -5.1426 -5.1403 -1.8475 -1.8451 -1.5412 -1.4294 -0.3137 -0.2903 0.1123 0.1140 0.3419 0.3683 0.7796 0.8737 4.6912 4.7061 5.2731 5.2817 7.4055 7.4757 10.8910 10.9820 11.5195 11.5477 13.1763 13.3302 k = 0.4667 0.2694 0.3130 ( 2159 PWs) bands (ev): -5.1374 -5.1348 -1.8451 -1.8416 -1.5489 -1.4215 -0.3115 -0.2860 0.1098 0.1123 0.3391 0.3693 0.7851 0.8924 4.6064 4.6207 5.2246 5.2367 7.5058 7.5863 10.8586 10.9556 11.5493 11.5815 13.1573 13.3231 k = 0.4625 0.2670 0.3266 ( 2161 PWs) bands (ev): -5.1316 -5.1286 -1.8426 -1.8377 -1.5565 -1.4135 -0.3086 -0.2816 0.1072 0.1108 0.3363 0.3704 0.7915 0.9119 4.5154 4.5291 5.1773 5.1930 7.6069 7.6979 10.8245 10.9255 11.5897 11.6252 13.1279 13.3053 k = 0.4583 0.2646 0.3402 ( 2165 PWs) bands (ev): -5.1253 -5.1220 -1.8399 -1.8332 -1.5640 -1.4056 -0.3052 -0.2773 0.1045 0.1094 0.3336 0.3716 0.7985 0.9320 4.4203 4.4336 5.1310 5.1502 7.7068 7.8085 10.7904 10.8944 11.6391 11.6778 13.0896 13.2787 k = 0.4542 0.2622 0.3538 ( 2171 PWs) bands (ev): -5.1185 -5.1148 -1.8371 -1.8281 -1.5714 -1.3978 -0.3012 -0.2730 0.1018 0.1084 0.3311 0.3730 0.8059 0.9524 4.3227 4.3361 5.0853 5.1078 7.8040 7.9165 10.7579 10.8646 11.6959 11.7383 13.0446 13.2459 k = 0.4500 0.2598 0.3674 ( 2167 PWs) bands (ev): -5.1112 -5.1072 -1.8342 -1.8226 -1.5786 -1.3899 -0.2966 -0.2689 0.0991 0.1078 0.3289 0.3747 0.8134 0.9728 4.2244 4.2381 5.0399 5.0655 7.8970 8.0202 10.7283 10.8381 11.7584 11.8060 12.9954 13.2094 k = 0.4458 0.2574 0.3810 ( 2165 PWs) bands (ev): -5.1036 -5.0992 -1.8312 -1.8166 -1.5857 -1.3821 -0.2914 -0.2650 0.0965 0.1076 0.3271 0.3767 0.8206 0.9930 4.1264 4.1411 4.9947 5.0230 7.9846 8.1182 10.7023 10.8164 11.8251 11.8798 12.9448 13.1714 k = 0.4417 0.2550 0.3946 ( 2167 PWs) bands (ev): -5.0956 -5.0909 -1.8283 -1.8101 -1.5926 -1.3743 -0.2857 -0.2614 0.0940 0.1080 0.3257 0.3790 0.8272 1.0124 4.0301 4.0462 4.9496 4.9803 8.0656 8.2090 10.6807 10.8005 11.8942 11.9591 12.8958 13.1340 k = 0.4375 0.2526 0.4082 ( 2169 PWs) bands (ev): -5.0874 -5.0824 -1.8253 -1.8031 -1.5993 -1.3666 -0.2795 -0.2583 0.0917 0.1090 0.3249 0.3819 0.8330 1.0308 3.9364 3.9543 4.9047 4.9375 8.1392 8.2915 10.6633 10.7906 11.9640 12.0431 12.8518 13.0994 k = 0.4333 0.2502 0.4219 ( 2168 PWs) bands (ev): -5.0790 -5.0737 -1.8224 -1.7956 -1.6059 -1.3589 -0.2728 -0.2556 0.0894 0.1106 0.3247 0.3853 0.8376 1.0478 3.8462 3.8663 4.8600 4.8945 8.2046 8.3648 10.6498 10.7864 12.0323 12.1310 12.8166 13.0695 k = 0.4292 0.2478 0.4355 ( 2165 PWs) bands (ev): -5.0705 -5.0649 -1.8195 -1.7878 -1.6122 -1.3514 -0.2658 -0.2534 0.0873 0.1128 0.3253 0.3894 0.8407 1.0630 3.7603 3.7829 4.8156 4.8516 8.2616 8.4282 10.6395 10.7868 12.0968 12.2222 12.7946 13.0463 k = 0.4250 0.2454 0.4491 ( 2169 PWs) bands (ev): -5.0620 -5.0561 -1.8168 -1.7795 -1.6184 -1.3439 -0.2584 -0.2518 0.0853 0.1156 0.3269 0.3942 0.8420 1.0760 3.6796 3.7049 4.7716 4.8088 8.3099 8.4816 10.6311 10.7899 12.1554 12.3159 12.7898 13.0315 k = 0.4208 0.2430 0.4627 ( 2169 PWs) bands (ev): -5.0535 -5.0473 -1.8142 -1.7710 -1.6244 -1.3367 -0.2508 -0.2507 0.0832 0.1189 0.3296 0.3999 0.8412 1.0863 3.6048 3.6329 4.7284 4.7663 8.3499 8.5250 10.6231 10.7929 12.2076 12.4116 12.8050 13.0268 k = 0.4167 0.2406 0.4763 ( 2176 PWs) bands (ev): -5.0452 -5.0388 -1.8117 -1.7621 -1.6301 -1.3296 -0.2502 -0.2430 0.0810 0.1225 0.3336 0.4066 0.8382 1.0935 3.5366 3.5675 4.6859 4.7244 8.3819 8.5591 10.6139 10.7928 12.2555 12.5084 12.8405 13.0335 k = 0.4125 0.2382 0.4899 ( 2165 PWs) bands (ev): -5.0370 -5.0304 -1.8094 -1.7531 -1.6356 -1.3229 -0.2503 -0.2352 0.0787 0.1265 0.3391 0.4144 0.8328 1.0974 3.4756 3.5090 4.6445 4.6831 8.4066 8.5847 10.6016 10.7865 12.3036 12.6058 12.8935 13.0523 k = 0.4083 0.2358 0.5035 ( 2163 PWs) bands (ev): -5.0292 -5.0223 -1.8074 -1.7439 -1.6409 -1.3164 -0.2509 -0.2275 0.0761 0.1305 0.3462 0.4234 0.8249 1.0977 3.4224 3.4579 4.6043 4.6428 8.4248 8.6026 10.5850 10.7713 12.3568 12.7031 12.9599 13.0832 k = 0.4042 0.2333 0.5171 ( 2165 PWs) bands (ev): -5.0217 -5.0147 -1.8055 -1.7348 -1.6458 -1.3105 -0.2520 -0.2200 0.0730 0.1345 0.3550 0.4336 0.8147 1.0944 3.3773 3.4145 4.5655 4.6036 8.4374 8.6141 10.5628 10.7455 12.4188 12.7998 13.0352 13.1254 k = 0.4000 0.2309 0.5307 ( 2166 PWs) bands (ev): -5.0147 -5.0075 -1.8039 -1.7258 -1.6503 -1.3050 -0.2536 -0.2127 0.0695 0.1383 0.3656 0.4450 0.8025 1.0873 3.3407 3.3790 4.5282 4.5656 8.4451 8.6203 10.5344 10.7087 12.4910 12.8954 13.1159 13.1769 k = 0.3958 0.2285 0.5443 ( 2166 PWs) bands (ev): -5.0082 -5.0009 -1.8025 -1.7172 -1.6543 -1.3002 -0.2556 -0.2059 0.0653 0.1417 0.3778 0.4574 0.7887 1.0769 3.3127 3.3513 4.4927 4.5291 8.4488 8.6221 10.4997 10.6613 12.5725 12.9890 13.1994 13.2346 k = 0.3917 0.2261 0.5579 ( 2168 PWs) bands (ev): -5.0023 -4.9950 -1.8014 -1.7094 -1.6575 -1.2960 -0.2579 -0.1996 0.0604 0.1446 0.3913 0.4707 0.7741 1.0637 3.2933 3.3316 4.4592 4.4942 8.4494 8.6205 10.4587 10.6047 12.6605 13.0794 13.2836 13.2941 k = 0.3875 0.2237 0.5715 ( 2164 PWs) bands (ev): -4.9972 -4.9897 -1.8005 -1.7030 -1.6594 -1.2928 -0.2605 -0.1939 0.0547 0.1470 0.4055 0.4844 0.7598 1.0484 3.2824 3.3195 4.4277 4.4612 8.4474 8.6163 10.4120 10.5403 12.7500 13.1647 13.3500 13.3670 k = 0.3833 0.2213 0.5852 ( 2161 PWs) bands (ev): -4.9927 -4.9853 -1.7999 -1.6986 -1.6594 -1.2905 -0.2634 -0.1890 0.0483 0.1487 0.4194 0.4978 0.7474 1.0322 3.2795 3.3149 4.3986 4.4301 8.4435 8.6104 10.3603 10.4697 12.8345 13.2416 13.3973 13.4479 k = 0.3792 0.2189 0.5988 ( 2165 PWs) bands (ev): -4.9891 -4.9817 -1.7995 -1.6968 -1.6571 -1.2892 -0.2665 -0.1850 0.0412 0.1497 0.4316 0.5100 0.7388 1.0166 3.2844 3.3174 4.3718 4.4011 8.4383 8.6031 10.3042 10.3945 12.9065 13.3040 13.4347 13.5234 k = 0.3750 0.2165 0.6124 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.6250-0.0722 0.4082 ( 2171 PWs) bands (ev): -4.9864 -4.9791 -1.7993 -1.6973 -1.6529 -1.2892 -0.2697 -0.1821 0.0334 0.1500 0.4400 0.5198 0.7367 1.0035 3.2964 3.3267 4.3476 4.3744 8.4320 8.5951 10.2448 10.3158 12.9589 13.3413 13.4703 13.5875 k = 0.6181-0.0842 0.4082 ( 2163 PWs) bands (ev): -4.9830 -4.9757 -1.7992 -1.7004 -1.6439 -1.2907 -0.2753 -0.1786 0.0200 0.1497 0.4480 0.5317 0.7427 0.9864 3.3245 3.3500 4.3105 4.3327 8.4204 8.5809 10.1396 10.1800 13.0298 13.3665 13.5529 13.6827 k = 0.6111-0.0962 0.4082 ( 2163 PWs) bands (ev): -4.9800 -4.9729 -1.7991 -1.7046 -1.6338 -1.2933 -0.2809 -0.1767 0.0075 0.1490 0.4527 0.5406 0.7536 0.9725 3.3569 3.3782 4.2753 4.2927 8.4077 8.5659 10.0283 10.0403 13.1058 13.3906 13.6528 13.7800 k = 0.6042-0.1083 0.4082 ( 2165 PWs) bands (ev): -4.9774 -4.9706 -1.7990 -1.7095 -1.6231 -1.2969 -0.2864 -0.1769 -0.0032 0.1479 0.4552 0.5464 0.7678 0.9617 3.3932 3.4109 4.2422 4.2545 8.3941 8.5502 9.8991 9.9127 13.1872 13.4237 13.7579 13.8793 k = 0.5972-0.1203 0.4082 ( 2165 PWs) bands (ev): -4.9752 -4.9686 -1.7988 -1.7148 -1.6118 -1.3015 -0.2917 -0.1797 -0.0114 0.1464 0.4563 0.5492 0.7839 0.9536 3.4328 3.4476 4.2113 4.2181 8.3796 8.5337 9.7584 9.7948 13.2739 13.4671 13.8650 13.9798 k = 0.5903-0.1323 0.4082 ( 2169 PWs) bands (ev): -4.9733 -4.9671 -1.7985 -1.7203 -1.6002 -1.3070 -0.2969 -0.1851 -0.0165 0.1445 0.4567 0.5494 0.8008 0.9481 3.4748 3.4879 4.1828 4.1838 8.3642 8.5165 9.6201 9.6764 13.3653 13.5200 13.9729 14.0804 k = 0.5833-0.1443 0.4082 ( 2173 PWs) bands (ev): -4.9718 -4.9659 -1.7982 -1.7258 -1.5883 -1.3133 -0.3018 -0.1931 -0.0184 0.1421 0.4567 0.5474 0.8178 0.9447 3.5185 3.5310 4.1516 4.1568 8.3481 8.4983 9.4863 9.5594 13.4610 13.5811 14.0807 14.1797 k = 0.5764-0.1564 0.4082 ( 2185 PWs) bands (ev): -4.9705 -4.9650 -1.7977 -1.7314 -1.5761 -1.3205 -0.3063 -0.2031 -0.0175 0.1392 0.4567 0.5435 0.8343 0.9429 3.5630 3.5763 4.1215 4.1335 8.3312 8.4790 9.3586 9.4456 13.5602 13.6492 14.1874 14.2759 k = 0.5694-0.1684 0.4082 ( 2185 PWs) bands (ev): -4.9694 -4.9643 -1.7971 -1.7369 -1.5638 -1.3283 -0.3103 -0.2145 -0.0141 0.1358 0.4569 0.5382 0.8500 0.9424 3.6074 3.6228 4.0939 4.1130 8.3136 8.4582 9.2390 9.3367 13.6620 13.7229 14.2920 14.3669 k = 0.5625-0.1804 0.4082 ( 2181 PWs) bands (ev): -4.9686 -4.9638 -1.7964 -1.7423 -1.5512 -1.3369 -0.3139 -0.2267 -0.0089 0.1318 0.4573 0.5320 0.8645 0.9427 3.6504 3.6696 4.0687 4.0956 8.2953 8.4354 9.1295 9.2343 13.7656 13.8007 14.3932 14.4505 k = 0.5556-0.1925 0.4082 ( 2177 PWs) bands (ev): -4.9678 -4.9636 -1.7955 -1.7476 -1.5385 -1.3461 -0.3168 -0.2390 -0.0023 0.1272 0.4579 0.5252 0.8779 0.9434 3.6911 3.7154 4.0464 4.0813 8.2765 8.4101 9.0319 9.1398 13.8699 13.8813 14.4894 14.5243 k = 0.5486-0.2045 0.4082 ( 2171 PWs) bands (ev): -4.9672 -4.9634 -1.7944 -1.7526 -1.5258 -1.3559 -0.3191 -0.2510 0.0054 0.1219 0.4589 0.5182 0.8899 0.9444 3.7283 3.7589 4.0274 4.0704 8.2574 8.3819 8.9479 9.0543 13.9634 13.9735 14.5784 14.5864 k = 0.5417-0.2165 0.4082 ( 2171 PWs) bands (ev): -4.9667 -4.9634 -1.7932 -1.7574 -1.5129 -1.3661 -0.3207 -0.2625 0.0138 0.1161 0.4602 0.5112 0.9007 0.9452 3.7612 3.7983 4.0124 4.0626 8.2387 8.3509 8.8786 8.9788 14.0454 14.0750 14.6355 14.6574 k = 0.5347-0.2285 0.4082 ( 2175 PWs) bands (ev): -4.9663 -4.9635 -1.7917 -1.7620 -1.5000 -1.3769 -0.3214 -0.2731 0.0227 0.1096 0.4619 0.5043 0.9102 0.9458 3.7891 3.8313 4.0027 4.0576 8.2211 8.3179 8.8245 8.9139 14.1258 14.1719 14.6715 14.7228 k = 0.5278-0.2406 0.4082 ( 2175 PWs) bands (ev): -4.9659 -4.9637 -1.7900 -1.7663 -1.4871 -1.3881 -0.3213 -0.2829 0.0320 0.1025 0.4640 0.4979 0.9183 0.9459 3.8119 3.8552 3.9998 4.0546 8.2057 8.2847 8.7849 8.8596 14.2025 14.2611 14.6959 14.7711 k = 0.5208-0.2526 0.4082 ( 2179 PWs) bands (ev): -4.9656 -4.9639 -1.7880 -1.7702 -1.4742 -1.3996 -0.3202 -0.2915 0.0414 0.0949 0.4665 0.4918 0.9253 0.9455 3.8301 3.8686 4.0045 4.0524 8.1937 8.2536 8.7584 8.8160 14.2735 14.3374 14.7124 14.7992 k = 0.5139-0.2646 0.4082 ( 2187 PWs) bands (ev): -4.9653 -4.9641 -1.7858 -1.7739 -1.4614 -1.4115 -0.3181 -0.2991 0.0508 0.0868 0.4695 0.4863 0.9312 0.9443 3.8444 3.8725 4.0147 4.0495 8.1867 8.2266 8.7435 8.7824 14.3357 14.3931 14.7270 14.8060 k = 0.5069-0.2766 0.4082 ( 2193 PWs) bands (ev): -4.9650 -4.9644 -1.7833 -1.7773 -1.4486 -1.4237 -0.3150 -0.3055 0.0602 0.0783 0.4729 0.4813 0.9359 0.9424 3.8555 3.8702 4.0265 4.0447 8.1859 8.2058 8.7390 8.7586 14.3851 14.4202 14.7464 14.7945 k = 0.5000-0.2887 0.4082 ( 2200 PWs) bands (ev): -4.9647 -4.9647 -1.7804 -1.7804 -1.4361 -1.4361 -0.3108 -0.3108 0.0694 0.0694 0.4768 0.4768 0.9397 0.9397 3.8642 3.8642 4.0370 4.0370 8.1921 8.1921 8.7442 8.7442 14.4158 14.4158 14.7714 14.7714 Writing output data file HgTe.save init_run : 4.15s CPU 13.06s WALL ( 1 calls) electrons : 241.95s CPU 247.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.37s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 241.93s CPU 247.16s WALL ( 1 calls) v_of_rho : 0.19s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.18s CPU 0.60s WALL ( 1 calls) newd : 0.40s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 328 calls) cegterg : 194.13s CPU 195.81s WALL ( 685 calls) Called by sum_band: Called by *egterg: h_psi : 109.32s CPU 115.12s WALL ( 10971 calls) s_psi : 8.77s CPU 9.06s WALL ( 10971 calls) g_psi : 0.15s CPU 0.29s WALL ( 9958 calls) cdiaghg : 48.78s CPU 47.08s WALL ( 10286 calls) cegterg:over : 16.86s CPU 14.25s WALL ( 9958 calls) cegterg:upda : 0.86s CPU 2.53s WALL ( 9958 calls) cegterg:last : 1.26s CPU 2.17s WALL ( 2655 calls) Called by h_psi: h_psi:vloc : 93.55s CPU 98.65s WALL ( 10971 calls) h_psi:vnl : 15.72s CPU 16.27s WALL ( 10971 calls) add_vuspsi : 3.42s CPU 6.19s WALL ( 10971 calls) General routines calbec : 12.26s CPU 10.00s WALL ( 10971 calls) fft : 0.40s CPU 1.28s WALL ( 19 calls) ffts : 0.02s CPU 0.02s WALL ( 4 calls) fftw : 86.96s CPU 90.45s WALL ( 807016 calls) interpolate : 0.04s CPU 0.04s WALL ( 4 calls) davcio : 0.02s CPU 1.41s WALL ( 656 calls) Parallel routines fft_scatter : 58.37s CPU 60.71s WALL ( 807039 calls) PWSCF : 4m39.25s CPU 5m54.38s WALL This run was terminated on: 7:45:21 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=