Program PWSCF v.5.1.1 starts on 19Jul2015 at 13:46:21 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: ./GaBi.save/ file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 19 5 1560 392 63 Max 49 20 6 1566 410 67 Sum 2347 955 283 75089 19195 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.6321 a.u. unit-cell volume = 454.8143 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.632098 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030488 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030488 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030488 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030488 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030488 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030488 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030488 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030488 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030488 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030488 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030488 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030488 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030488 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030488 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030488 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030488 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030488 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030488 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030488 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030488 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030488 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030488 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030488 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030488 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030488 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030488 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030488 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030488 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030488 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030488 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030488 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030488 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030488 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030488 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030488 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030488 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030488 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030488 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030488 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030488 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030488 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030488 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030488 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030488 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030488 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030488 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030488 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030488 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030488 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030488 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030488 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030488 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030488 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030488 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030488 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030488 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030488 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030488 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030488 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030488 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030488 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030488 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030488 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030488 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030488 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030488 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030488 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030488 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030488 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030488 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030488 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030488 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030488 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030488 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030488 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030488 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030488 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030488 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030488 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030488 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030488 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030488 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030488 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030488 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030488 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030488 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030488 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030488 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030488 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030488 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030488 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030488 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030488 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030488 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030488 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030488 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030488 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030488 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030488 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030488 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030488 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030488 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030488 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030488 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030488 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030488 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030488 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030488 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030488 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030488 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030488 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030488 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030488 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030488 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030488 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030488 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030488 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030488 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030488 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030488 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030488 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030488 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030488 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030488 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030488 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030488 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030488 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030488 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030488 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030488 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030488 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030488 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030488 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030488 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030488 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030488 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030488 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030488 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0067134 0.0047471), wk = 0.0030488 k( 151) = ( 0.0232558 0.0134267 0.0094941), wk = 0.0030488 k( 152) = ( 0.0348837 0.0201401 0.0142412), wk = 0.0030488 k( 153) = ( 0.0465116 0.0268535 0.0189883), wk = 0.0030488 k( 154) = ( 0.0581395 0.0335669 0.0237354), wk = 0.0030488 k( 155) = ( 0.0697674 0.0402803 0.0284824), wk = 0.0030488 k( 156) = ( 0.0813954 0.0469936 0.0332295), wk = 0.0030488 k( 157) = ( 0.0930233 0.0537070 0.0379766), wk = 0.0030488 k( 158) = ( 0.1046512 0.0604204 0.0427237), wk = 0.0030488 k( 159) = ( 0.1162791 0.0671338 0.0474707), wk = 0.0030488 k( 160) = ( 0.1279070 0.0738471 0.0522178), wk = 0.0030488 k( 161) = ( 0.1395349 0.0805605 0.0569649), wk = 0.0030488 k( 162) = ( 0.1511628 0.0872739 0.0617120), wk = 0.0030488 k( 163) = ( 0.1627907 0.0939873 0.0664590), wk = 0.0030488 k( 164) = ( 0.1744186 0.1007006 0.0712061), wk = 0.0030488 k( 165) = ( 0.1860465 0.1074140 0.0759532), wk = 0.0030488 k( 166) = ( 0.1976744 0.1141274 0.0807002), wk = 0.0030488 k( 167) = ( 0.2093023 0.1208408 0.0854473), wk = 0.0030488 k( 168) = ( 0.2209302 0.1275541 0.0901944), wk = 0.0030488 k( 169) = ( 0.2325581 0.1342675 0.0949415), wk = 0.0030488 k( 170) = ( 0.2441860 0.1409809 0.0996885), wk = 0.0030488 k( 171) = ( 0.2558140 0.1476943 0.1044356), wk = 0.0030488 k( 172) = ( 0.2674419 0.1544076 0.1091827), wk = 0.0030488 k( 173) = ( 0.2790698 0.1611210 0.1139298), wk = 0.0030488 k( 174) = ( 0.2906977 0.1678344 0.1186768), wk = 0.0030488 k( 175) = ( 0.3023256 0.1745478 0.1234239), wk = 0.0030488 k( 176) = ( 0.3139535 0.1812611 0.1281710), wk = 0.0030488 k( 177) = ( 0.3255814 0.1879745 0.1329180), wk = 0.0030488 k( 178) = ( 0.3372093 0.1946879 0.1376651), wk = 0.0030488 k( 179) = ( 0.3488372 0.2014013 0.1424122), wk = 0.0030488 k( 180) = ( 0.3604651 0.2081146 0.1471593), wk = 0.0030488 k( 181) = ( 0.3720930 0.2148280 0.1519063), wk = 0.0030488 k( 182) = ( 0.3837209 0.2215414 0.1566534), wk = 0.0030488 k( 183) = ( 0.3953488 0.2282548 0.1614005), wk = 0.0030488 k( 184) = ( 0.4069767 0.2349681 0.1661476), wk = 0.0030488 k( 185) = ( 0.4186047 0.2416815 0.1708946), wk = 0.0030488 k( 186) = ( 0.4302326 0.2483949 0.1756417), wk = 0.0030488 k( 187) = ( 0.4418605 0.2551083 0.1803888), wk = 0.0030488 k( 188) = ( 0.4534884 0.2618216 0.1851359), wk = 0.0030488 k( 189) = ( 0.4651163 0.2685350 0.1898829), wk = 0.0030488 k( 190) = ( 0.4767442 0.2752484 0.1946300), wk = 0.0030488 k( 191) = ( 0.4883721 0.2819618 0.1993771), wk = 0.0030488 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 193) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 194) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030488 k( 195) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030488 k( 196) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030488 k( 197) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030488 k( 198) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030488 k( 199) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030488 k( 200) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030488 k( 201) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030488 k( 202) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030488 k( 203) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030488 k( 204) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030488 k( 205) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030488 k( 206) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030488 k( 207) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030488 k( 208) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030488 k( 209) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030488 k( 210) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030488 k( 211) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030488 k( 212) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030488 k( 213) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030488 k( 214) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030488 k( 215) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030488 k( 216) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030488 k( 217) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030488 k( 218) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030488 k( 219) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030488 k( 220) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030488 k( 221) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030488 k( 222) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030488 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 224) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 225) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030488 k( 226) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030488 k( 227) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030488 k( 228) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030488 k( 229) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030488 k( 230) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030488 k( 231) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030488 k( 232) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030488 k( 233) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030488 k( 234) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030488 k( 235) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030488 k( 236) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030488 k( 237) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030488 k( 238) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030488 k( 239) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030488 k( 240) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030488 k( 241) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030488 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 243) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030488 k( 244) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030488 k( 245) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030488 k( 246) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030488 k( 247) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030488 k( 248) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030488 k( 249) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030488 k( 250) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030488 k( 251) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030488 k( 252) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030488 k( 253) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030488 k( 254) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030488 k( 255) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030488 k( 256) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030488 k( 257) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030488 k( 258) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030488 k( 259) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030488 k( 260) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030488 k( 261) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030488 k( 262) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030488 k( 263) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030488 k( 264) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030488 k( 265) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030488 k( 266) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030488 k( 267) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030488 k( 268) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030488 k( 269) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030488 k( 270) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030488 k( 271) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030488 k( 272) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030488 k( 273) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030488 k( 274) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030488 k( 275) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030488 k( 276) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030488 k( 277) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030488 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 279) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030488 k( 280) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030488 k( 281) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030488 k( 282) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030488 k( 283) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030488 k( 284) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030488 k( 285) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030488 k( 286) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030488 k( 287) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030488 k( 288) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030488 k( 289) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030488 k( 290) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030488 k( 291) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030488 k( 292) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030488 k( 293) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030488 k( 294) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030488 k( 295) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030488 k( 296) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030488 k( 297) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030488 k( 298) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030488 k( 299) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030488 k( 300) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030488 k( 301) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030488 k( 302) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030488 k( 303) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030488 k( 304) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030488 k( 305) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030488 k( 306) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030488 k( 307) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030488 k( 308) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030488 k( 309) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030488 k( 310) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030488 k( 311) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030488 k( 312) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030488 k( 313) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030488 k( 314) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030488 k( 315) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030488 k( 316) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030488 k( 317) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030488 k( 318) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030488 k( 319) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030488 k( 320) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030488 k( 321) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030488 k( 322) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030488 k( 323) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030488 k( 324) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030488 k( 325) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030488 k( 326) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030488 k( 327) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030488 k( 328) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0102041 0.0000000 0.0102041), wk = 0.0030488 k( 3) = ( 0.0204082 0.0000000 0.0204082), wk = 0.0030488 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030488 k( 5) = ( 0.0408163 0.0000000 0.0408163), wk = 0.0030488 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030488 k( 7) = ( 0.0612245 0.0000000 0.0612245), wk = 0.0030488 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030488 k( 9) = ( 0.0816327 0.0000000 0.0816327), wk = 0.0030488 k( 10) = ( 0.0918367 0.0000000 0.0918367), wk = 0.0030488 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030488 k( 12) = ( 0.1122449 -0.0000000 0.1122449), wk = 0.0030488 k( 13) = ( 0.1224490 0.0000000 0.1224490), wk = 0.0030488 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030488 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030488 k( 16) = ( 0.1530612 0.0000000 0.1530612), wk = 0.0030488 k( 17) = ( 0.1632653 0.0000000 0.1632653), wk = 0.0030488 k( 18) = ( 0.1734694 0.0000000 0.1734694), wk = 0.0030488 k( 19) = ( 0.1836735 0.0000000 0.1836735), wk = 0.0030488 k( 20) = ( 0.1938776 0.0000000 0.1938776), wk = 0.0030488 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030488 k( 22) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0030488 k( 23) = ( 0.2244898 -0.0000000 0.2244898), wk = 0.0030488 k( 24) = ( 0.2346939 0.0000000 0.2346939), wk = 0.0030488 k( 25) = ( 0.2448980 0.0000000 0.2448980), wk = 0.0030488 k( 26) = ( 0.2551020 0.0000000 0.2551020), wk = 0.0030488 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030488 k( 28) = ( 0.2755102 0.0000000 0.2755102), wk = 0.0030488 k( 29) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0030488 k( 30) = ( 0.2959184 0.0000000 0.2959184), wk = 0.0030488 k( 31) = ( 0.3061224 0.0000000 0.3061225), wk = 0.0030488 k( 32) = ( 0.3163265 0.0000000 0.3163265), wk = 0.0030488 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030488 k( 34) = ( 0.3367347 0.0000000 0.3367347), wk = 0.0030488 k( 35) = ( 0.3469388 0.0000000 0.3469388), wk = 0.0030488 k( 36) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0030488 k( 37) = ( 0.3673469 0.0000000 0.3673469), wk = 0.0030488 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030488 k( 39) = ( 0.3877551 0.0000000 0.3877551), wk = 0.0030488 k( 40) = ( 0.3979592 0.0000000 0.3979592), wk = 0.0030488 k( 41) = ( 0.4081633 0.0000000 0.4081633), wk = 0.0030488 k( 42) = ( 0.4183674 0.0000000 0.4183674), wk = 0.0030488 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030488 k( 44) = ( 0.4387755 0.0000000 0.4387755), wk = 0.0030488 k( 45) = ( 0.4489796 0.0000000 0.4489796), wk = 0.0030488 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030488 k( 47) = ( 0.4693878 0.0000000 0.4693878), wk = 0.0030488 k( 48) = ( 0.4795918 0.0000000 0.4795918), wk = 0.0030488 k( 49) = ( 0.4897959 0.0000000 0.4897959), wk = 0.0030488 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030488 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030488 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030488 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030488 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030488 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030488 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030488 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030488 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030488 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030488 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030488 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030488 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030488 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030488 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030488 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030488 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030488 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030488 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030488 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030488 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030488 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030488 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030488 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030488 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030488 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030488 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030488 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030488 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030488 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030488 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030488 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030488 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030488 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030488 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030488 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030488 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030488 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030488 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030488 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030488 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030488 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030488 k( 98) = ( 0.3605769 0.3605769 0.7211539), wk = 0.0030488 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030488 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030488 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030488 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030488 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030488 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030488 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030488 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030488 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030488 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030488 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030488 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030488 k( 111) = ( 0.2668269 0.2668269 0.5336539), wk = 0.0030488 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030488 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030488 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030488 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030488 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030488 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030488 k( 118) = ( 0.2163461 0.2163462 0.4326923), wk = 0.0030488 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030488 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030488 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030488 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030488 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030488 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030488 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030488 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030488 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030488 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030488 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030488 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030488 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030488 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030488 k( 133) = ( 0.1081731 0.1081731 0.2163462), wk = 0.0030488 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030488 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030488 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030488 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030488 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030488 k( 139) = ( 0.0649038 0.0649039 0.1298077), wk = 0.0030488 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030488 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030488 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030488 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030488 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030488 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030488 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030488 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 150) = ( 0.0116279 0.0116279 0.0116279), wk = 0.0030488 k( 151) = ( 0.0232558 0.0232558 0.0232558), wk = 0.0030488 k( 152) = ( 0.0348837 0.0348837 0.0348837), wk = 0.0030488 k( 153) = ( 0.0465116 0.0465116 0.0465116), wk = 0.0030488 k( 154) = ( 0.0581395 0.0581395 0.0581395), wk = 0.0030488 k( 155) = ( 0.0697674 0.0697674 0.0697674), wk = 0.0030488 k( 156) = ( 0.0813954 0.0813954 0.0813954), wk = 0.0030488 k( 157) = ( 0.0930233 0.0930233 0.0930233), wk = 0.0030488 k( 158) = ( 0.1046512 0.1046512 0.1046512), wk = 0.0030488 k( 159) = ( 0.1162791 0.1162791 0.1162791), wk = 0.0030488 k( 160) = ( 0.1279070 0.1279070 0.1279070), wk = 0.0030488 k( 161) = ( 0.1395349 0.1395349 0.1395349), wk = 0.0030488 k( 162) = ( 0.1511628 0.1511628 0.1511628), wk = 0.0030488 k( 163) = ( 0.1627907 0.1627907 0.1627907), wk = 0.0030488 k( 164) = ( 0.1744186 0.1744186 0.1744186), wk = 0.0030488 k( 165) = ( 0.1860465 0.1860465 0.1860465), wk = 0.0030488 k( 166) = ( 0.1976744 0.1976744 0.1976744), wk = 0.0030488 k( 167) = ( 0.2093023 0.2093023 0.2093023), wk = 0.0030488 k( 168) = ( 0.2209302 0.2209302 0.2209302), wk = 0.0030488 k( 169) = ( 0.2325581 0.2325581 0.2325581), wk = 0.0030488 k( 170) = ( 0.2441860 0.2441861 0.2441861), wk = 0.0030488 k( 171) = ( 0.2558140 0.2558140 0.2558140), wk = 0.0030488 k( 172) = ( 0.2674419 0.2674419 0.2674419), wk = 0.0030488 k( 173) = ( 0.2790698 0.2790698 0.2790698), wk = 0.0030488 k( 174) = ( 0.2906977 0.2906977 0.2906977), wk = 0.0030488 k( 175) = ( 0.3023256 0.3023256 0.3023256), wk = 0.0030488 k( 176) = ( 0.3139535 0.3139535 0.3139535), wk = 0.0030488 k( 177) = ( 0.3255814 0.3255814 0.3255814), wk = 0.0030488 k( 178) = ( 0.3372093 0.3372093 0.3372093), wk = 0.0030488 k( 179) = ( 0.3488372 0.3488372 0.3488372), wk = 0.0030488 k( 180) = ( 0.3604651 0.3604651 0.3604651), wk = 0.0030488 k( 181) = ( 0.3720930 0.3720930 0.3720930), wk = 0.0030488 k( 182) = ( 0.3837209 0.3837209 0.3837209), wk = 0.0030488 k( 183) = ( 0.3953488 0.3953488 0.3953488), wk = 0.0030488 k( 184) = ( 0.4069767 0.4069767 0.4069767), wk = 0.0030488 k( 185) = ( 0.4186047 0.4186047 0.4186047), wk = 0.0030488 k( 186) = ( 0.4302326 0.4302326 0.4302326), wk = 0.0030488 k( 187) = ( 0.4418605 0.4418605 0.4418605), wk = 0.0030488 k( 188) = ( 0.4534884 0.4534884 0.4534884), wk = 0.0030488 k( 189) = ( 0.4651163 0.4651163 0.4651163), wk = 0.0030488 k( 190) = ( 0.4767442 0.4767442 0.4767442), wk = 0.0030488 k( 191) = ( 0.4883721 0.4883721 0.4883721), wk = 0.0030488 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 194) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030488 k( 195) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030488 k( 196) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030488 k( 197) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030488 k( 198) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030488 k( 199) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030488 k( 200) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030488 k( 201) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030488 k( 202) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030488 k( 203) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030488 k( 204) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030488 k( 205) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030488 k( 206) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030488 k( 207) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030488 k( 208) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030488 k( 209) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030488 k( 210) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030488 k( 211) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030488 k( 212) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030488 k( 213) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030488 k( 214) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030488 k( 215) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030488 k( 216) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030488 k( 217) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030488 k( 218) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030488 k( 219) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030488 k( 220) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030488 k( 221) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030488 k( 222) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030488 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 224) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 225) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030488 k( 226) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030488 k( 227) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030488 k( 228) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030488 k( 229) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030488 k( 230) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030488 k( 231) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030488 k( 232) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030488 k( 233) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030488 k( 234) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030488 k( 235) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030488 k( 236) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030488 k( 237) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030488 k( 238) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030488 k( 239) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030488 k( 240) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030488 k( 241) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030488 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 243) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030488 k( 244) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030488 k( 245) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030488 k( 246) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030488 k( 247) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030488 k( 248) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030488 k( 249) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030488 k( 250) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030488 k( 251) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030488 k( 252) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030488 k( 253) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030488 k( 254) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030488 k( 255) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030488 k( 256) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030488 k( 257) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030488 k( 258) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030488 k( 259) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030488 k( 260) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030488 k( 261) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030488 k( 262) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030488 k( 263) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030488 k( 264) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030488 k( 265) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030488 k( 266) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030488 k( 267) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030488 k( 268) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030488 k( 269) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030488 k( 270) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030488 k( 271) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030488 k( 272) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030488 k( 273) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030488 k( 274) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030488 k( 275) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030488 k( 276) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030488 k( 277) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030488 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 279) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030488 k( 280) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030488 k( 281) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030488 k( 282) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030488 k( 283) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030488 k( 284) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030488 k( 285) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030488 k( 286) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030488 k( 287) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030488 k( 288) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030488 k( 289) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030488 k( 290) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030488 k( 291) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030488 k( 292) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030488 k( 293) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030488 k( 294) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030488 k( 295) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030488 k( 296) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030488 k( 297) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030488 k( 298) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030488 k( 299) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030488 k( 300) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030488 k( 301) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030488 k( 302) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030488 k( 303) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030488 k( 304) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030488 k( 305) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030488 k( 306) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030488 k( 307) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030488 k( 308) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030488 k( 309) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030488 k( 310) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030488 k( 311) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030488 k( 312) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030488 k( 313) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030488 k( 314) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030488 k( 315) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030488 k( 316) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030488 k( 317) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030488 k( 318) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030488 k( 319) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030488 k( 320) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030488 k( 321) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030488 k( 322) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030488 k( 323) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030488 k( 324) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030488 k( 325) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030488 k( 326) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030488 k( 327) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030488 k( 328) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 75089 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 110, 36) NL pseudopotentials 0.06 Mb ( 55, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1566) G-vector shells 0.00 Mb ( 447) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 110, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.07 Mb ( 68, 2, 36) The potential is recalculated from file : ./GaBi.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.7 secs Computing kpt #: 2 total cpu time spent up to now is 42.2 secs Computing kpt #: 3 total cpu time spent up to now is 42.8 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 44.6 secs Computing kpt #: 8 total cpu time spent up to now is 45.1 secs Computing kpt #: 9 total cpu time spent up to now is 45.6 secs Computing kpt #: 10 total cpu time spent up to now is 46.2 secs Computing kpt #: 11 total cpu time spent up to now is 46.7 secs Computing kpt #: 12 total cpu time spent up to now is 47.1 secs Computing kpt #: 13 total cpu time spent up to now is 47.6 secs Computing kpt #: 14 total cpu time spent up to now is 48.0 secs Computing kpt #: 15 total cpu time spent up to now is 48.5 secs Computing kpt #: 16 total cpu time spent up to now is 49.0 secs Computing kpt #: 17 total cpu time spent up to now is 49.4 secs Computing kpt #: 18 total cpu time spent up to now is 49.9 secs Computing kpt #: 19 total cpu time spent up to now is 50.4 secs Computing kpt #: 20 total cpu time spent up to now is 50.9 secs Computing kpt #: 21 total cpu time spent up to now is 51.4 secs Computing kpt #: 22 total cpu time spent up to now is 52.0 secs Computing kpt #: 23 total cpu time spent up to now is 52.5 secs Computing kpt #: 24 total cpu time spent up to now is 53.0 secs Computing kpt #: 25 total cpu time spent up to now is 53.5 secs Computing kpt #: 26 total cpu time spent up to now is 54.0 secs Computing kpt #: 27 total cpu time spent up to now is 54.6 secs Computing kpt #: 28 total cpu time spent up to now is 55.1 secs Computing kpt #: 29 total cpu time spent up to now is 55.7 secs Computing kpt #: 30 total cpu time spent up to now is 56.3 secs Computing kpt #: 31 total cpu time spent up to now is 56.8 secs Computing kpt #: 32 total cpu time spent up to now is 57.5 secs Computing kpt #: 33 total cpu time spent up to now is 58.2 secs Computing kpt #: 34 total cpu time spent up to now is 58.8 secs Computing kpt #: 35 total cpu time spent up to now is 59.4 secs Computing kpt #: 36 total cpu time spent up to now is 60.1 secs Computing kpt #: 37 total cpu time spent up to now is 60.7 secs Computing kpt #: 38 total cpu time spent up to now is 61.3 secs Computing kpt #: 39 total cpu time spent up to now is 61.8 secs Computing kpt #: 40 total cpu time spent up to now is 62.4 secs Computing kpt #: 41 total cpu time spent up to now is 63.0 secs Computing kpt #: 42 total cpu time spent up to now is 63.6 secs Computing kpt #: 43 total cpu time spent up to now is 64.2 secs Computing kpt #: 44 total cpu time spent up to now is 64.8 secs Computing kpt #: 45 total cpu time spent up to now is 65.4 secs Computing kpt #: 46 total cpu time spent up to now is 66.0 secs Computing kpt #: 47 total cpu time spent up to now is 66.5 secs Computing kpt #: 48 total cpu time spent up to now is 67.1 secs Computing kpt #: 49 total cpu time spent up to now is 67.7 secs Computing kpt #: 50 total cpu time spent up to now is 68.2 secs Computing kpt #: 51 total cpu time spent up to now is 68.8 secs Computing kpt #: 52 total cpu time spent up to now is 69.4 secs Computing kpt #: 53 total cpu time spent up to now is 70.0 secs Computing kpt #: 54 total cpu time spent up to now is 70.6 secs Computing kpt #: 55 total cpu time spent up to now is 71.2 secs Computing kpt #: 56 total cpu time spent up to now is 71.8 secs Computing kpt #: 57 total cpu time spent up to now is 72.4 secs Computing kpt #: 58 total cpu time spent up to now is 73.0 secs Computing kpt #: 59 total cpu time spent up to now is 73.6 secs Computing kpt #: 60 total cpu time spent up to now is 74.2 secs Computing kpt #: 61 total cpu time spent up to now is 74.8 secs Computing kpt #: 62 total cpu time spent up to now is 75.5 secs Computing kpt #: 63 total cpu time spent up to now is 76.0 secs Computing kpt #: 64 total cpu time spent up to now is 76.6 secs Computing kpt #: 65 total cpu time spent up to now is 77.1 secs Computing kpt #: 66 total cpu time spent up to now is 77.7 secs Computing kpt #: 67 total cpu time spent up to now is 78.3 secs Computing kpt #: 68 total cpu time spent up to now is 78.8 secs Computing kpt #: 69 total cpu time spent up to now is 79.4 secs Computing kpt #: 70 total cpu time spent up to now is 79.9 secs Computing kpt #: 71 total cpu time spent up to now is 80.5 secs Computing kpt #: 72 total cpu time spent up to now is 81.1 secs Computing kpt #: 73 total cpu time spent up to now is 81.6 secs Computing kpt #: 74 total cpu time spent up to now is 82.1 secs Computing kpt #: 75 total cpu time spent up to now is 82.5 secs Computing kpt #: 76 total cpu time spent up to now is 83.0 secs Computing kpt #: 77 total cpu time spent up to now is 83.5 secs Computing kpt #: 78 total cpu time spent up to now is 83.9 secs Computing kpt #: 79 total cpu time spent up to now is 84.4 secs Computing kpt #: 80 total cpu time spent up to now is 84.8 secs Computing kpt #: 81 total cpu time spent up to now is 85.3 secs Computing kpt #: 82 total cpu time spent up to now is 85.8 secs Computing kpt #: 83 total cpu time spent up to now is 86.2 secs Computing kpt #: 84 total cpu time spent up to now is 86.7 secs Computing kpt #: 85 total cpu time spent up to now is 87.2 secs Computing kpt #: 86 total cpu time spent up to now is 87.7 secs Computing kpt #: 87 total cpu time spent up to now is 88.2 secs Computing kpt #: 88 total cpu time spent up to now is 88.9 secs Computing kpt #: 89 total cpu time spent up to now is 89.5 secs Computing kpt #: 90 total cpu time spent up to now is 90.1 secs Computing kpt #: 91 total cpu time spent up to now is 90.8 secs Computing kpt #: 92 total cpu time spent up to now is 91.4 secs Computing kpt #: 93 total cpu time spent up to now is 92.0 secs Computing kpt #: 94 total cpu time spent up to now is 92.6 secs Computing kpt #: 95 total cpu time spent up to now is 93.1 secs Computing kpt #: 96 total cpu time spent up to now is 93.8 secs Computing kpt #: 97 total cpu time spent up to now is 94.4 secs Computing kpt #: 98 total cpu time spent up to now is 95.0 secs Computing kpt #: 99 total cpu time spent up to now is 95.6 secs Computing kpt #: 100 total cpu time spent up to now is 96.2 secs Computing kpt #: 101 total cpu time spent up to now is 96.8 secs Computing kpt #: 102 total cpu time spent up to now is 97.4 secs Computing kpt #: 103 total cpu time spent up to now is 98.0 secs Computing kpt #: 104 total cpu time spent up to now is 98.6 secs Computing kpt #: 105 total cpu time spent up to now is 99.1 secs Computing kpt #: 106 total cpu time spent up to now is 99.7 secs Computing kpt #: 107 total cpu time spent up to now is 100.2 secs Computing kpt #: 108 total cpu time spent up to now is 100.8 secs Computing kpt #: 109 total cpu time spent up to now is 101.3 secs Computing kpt #: 110 total cpu time spent up to now is 101.8 secs Computing kpt #: 111 total cpu time spent up to now is 102.3 secs Computing kpt #: 112 total cpu time spent up to now is 102.8 secs Computing kpt #: 113 total cpu time spent up to now is 103.3 secs Computing kpt #: 114 total cpu time spent up to now is 103.7 secs Computing kpt #: 115 total cpu time spent up to now is 104.2 secs Computing kpt #: 116 total cpu time spent up to now is 104.7 secs Computing kpt #: 117 total cpu time spent up to now is 105.2 secs Computing kpt #: 118 total cpu time spent up to now is 105.7 secs Computing kpt #: 119 total cpu time spent up to now is 106.2 secs Computing kpt #: 120 total cpu time spent up to now is 106.7 secs Computing kpt #: 121 total cpu time spent up to now is 107.2 secs Computing kpt #: 122 total cpu time spent up to now is 107.7 secs Computing kpt #: 123 total cpu time spent up to now is 108.2 secs Computing kpt #: 124 total cpu time spent up to now is 108.7 secs Computing kpt #: 125 total cpu time spent up to now is 109.1 secs Computing kpt #: 126 total cpu time spent up to now is 109.6 secs Computing kpt #: 127 total cpu time spent up to now is 110.1 secs Computing kpt #: 128 total cpu time spent up to now is 110.6 secs Computing kpt #: 129 total cpu time spent up to now is 111.1 secs Computing kpt #: 130 total cpu time spent up to now is 111.6 secs Computing kpt #: 131 total cpu time spent up to now is 112.1 secs Computing kpt #: 132 total cpu time spent up to now is 112.6 secs Computing kpt #: 133 total cpu time spent up to now is 113.2 secs Computing kpt #: 134 total cpu time spent up to now is 113.6 secs Computing kpt #: 135 total cpu time spent up to now is 114.1 secs Computing kpt #: 136 total cpu time spent up to now is 114.6 secs Computing kpt #: 137 total cpu time spent up to now is 115.2 secs Computing kpt #: 138 total cpu time spent up to now is 115.8 secs Computing kpt #: 139 total cpu time spent up to now is 116.2 secs Computing kpt #: 140 total cpu time spent up to now is 116.7 secs Computing kpt #: 141 total cpu time spent up to now is 117.2 secs Computing kpt #: 142 total cpu time spent up to now is 117.8 secs Computing kpt #: 143 total cpu time spent up to now is 118.4 secs Computing kpt #: 144 total cpu time spent up to now is 118.9 secs Computing kpt #: 145 total cpu time spent up to now is 119.4 secs Computing kpt #: 146 total cpu time spent up to now is 119.9 secs Computing kpt #: 147 total cpu time spent up to now is 120.4 secs Computing kpt #: 148 total cpu time spent up to now is 120.8 secs Computing kpt #: 149 total cpu time spent up to now is 121.2 secs Computing kpt #: 150 total cpu time spent up to now is 121.7 secs Computing kpt #: 151 total cpu time spent up to now is 122.1 secs Computing kpt #: 152 total cpu time spent up to now is 122.6 secs Computing kpt #: 153 total cpu time spent up to now is 123.1 secs Computing kpt #: 154 total cpu time spent up to now is 123.6 secs Computing kpt #: 155 total cpu time spent up to now is 124.1 secs Computing kpt #: 156 total cpu time spent up to now is 124.6 secs Computing kpt #: 157 total cpu time spent up to now is 125.1 secs Computing kpt #: 158 total cpu time spent up to now is 125.6 secs Computing kpt #: 159 total cpu time spent up to now is 126.2 secs Computing kpt #: 160 total cpu time spent up to now is 126.6 secs Computing kpt #: 161 total cpu time spent up to now is 127.1 secs Computing kpt #: 162 total cpu time spent up to now is 127.6 secs Computing kpt #: 163 total cpu time spent up to now is 128.0 secs Computing kpt #: 164 total cpu time spent up to now is 128.5 secs Computing kpt #: 165 total cpu time spent up to now is 129.0 secs Computing kpt #: 166 total cpu time spent up to now is 129.4 secs Computing kpt #: 167 total cpu time spent up to now is 129.9 secs Computing kpt #: 168 total cpu time spent up to now is 130.5 secs Computing kpt #: 169 total cpu time spent up to now is 131.0 secs Computing kpt #: 170 total cpu time spent up to now is 131.5 secs Computing kpt #: 171 total cpu time spent up to now is 132.0 secs Computing kpt #: 172 total cpu time spent up to now is 132.5 secs Computing kpt #: 173 total cpu time spent up to now is 133.0 secs Computing kpt #: 174 total cpu time spent up to now is 133.5 secs Computing kpt #: 175 total cpu time spent up to now is 134.0 secs Computing kpt #: 176 total cpu time spent up to now is 134.5 secs Computing kpt #: 177 total cpu time spent up to now is 135.1 secs Computing kpt #: 178 total cpu time spent up to now is 135.7 secs Computing kpt #: 179 total cpu time spent up to now is 136.3 secs Computing kpt #: 180 total cpu time spent up to now is 137.0 secs Computing kpt #: 181 total cpu time spent up to now is 137.6 secs Computing kpt #: 182 total cpu time spent up to now is 138.3 secs Computing kpt #: 183 total cpu time spent up to now is 139.0 secs Computing kpt #: 184 total cpu time spent up to now is 139.6 secs Computing kpt #: 185 total cpu time spent up to now is 140.3 secs Computing kpt #: 186 total cpu time spent up to now is 140.9 secs Computing kpt #: 187 total cpu time spent up to now is 141.6 secs Computing kpt #: 188 total cpu time spent up to now is 142.2 secs Computing kpt #: 189 total cpu time spent up to now is 142.9 secs Computing kpt #: 190 total cpu time spent up to now is 143.5 secs Computing kpt #: 191 total cpu time spent up to now is 144.1 secs Computing kpt #: 192 total cpu time spent up to now is 144.7 secs Computing kpt #: 193 total cpu time spent up to now is 145.2 secs Computing kpt #: 194 total cpu time spent up to now is 145.8 secs Computing kpt #: 195 total cpu time spent up to now is 146.3 secs Computing kpt #: 196 total cpu time spent up to now is 146.9 secs Computing kpt #: 197 total cpu time spent up to now is 147.5 secs Computing kpt #: 198 total cpu time spent up to now is 148.1 secs Computing kpt #: 199 total cpu time spent up to now is 148.8 secs Computing kpt #: 200 total cpu time spent up to now is 149.5 secs Computing kpt #: 201 total cpu time spent up to now is 150.1 secs Computing kpt #: 202 total cpu time spent up to now is 150.7 secs Computing kpt #: 203 total cpu time spent up to now is 151.4 secs Computing kpt #: 204 total cpu time spent up to now is 152.1 secs Computing kpt #: 205 total cpu time spent up to now is 152.7 secs Computing kpt #: 206 total cpu time spent up to now is 153.3 secs Computing kpt #: 207 total cpu time spent up to now is 154.0 secs Computing kpt #: 208 total cpu time spent up to now is 154.6 secs Computing kpt #: 209 total cpu time spent up to now is 155.2 secs Computing kpt #: 210 total cpu time spent up to now is 155.8 secs Computing kpt #: 211 total cpu time spent up to now is 156.5 secs Computing kpt #: 212 total cpu time spent up to now is 157.1 secs Computing kpt #: 213 total cpu time spent up to now is 157.6 secs Computing kpt #: 214 total cpu time spent up to now is 158.2 secs Computing kpt #: 215 total cpu time spent up to now is 158.8 secs Computing kpt #: 216 total cpu time spent up to now is 159.4 secs Computing kpt #: 217 total cpu time spent up to now is 160.0 secs Computing kpt #: 218 total cpu time spent up to now is 160.6 secs Computing kpt #: 219 total cpu time spent up to now is 161.2 secs Computing kpt #: 220 total cpu time spent up to now is 161.7 secs Computing kpt #: 221 total cpu time spent up to now is 162.3 secs Computing kpt #: 222 total cpu time spent up to now is 162.9 secs Computing kpt #: 223 total cpu time spent up to now is 163.5 secs Computing kpt #: 224 total cpu time spent up to now is 164.1 secs Computing kpt #: 225 total cpu time spent up to now is 164.7 secs Computing kpt #: 226 total cpu time spent up to now is 165.3 secs Computing kpt #: 227 total cpu time spent up to now is 165.9 secs Computing kpt #: 228 total cpu time spent up to now is 166.5 secs Computing kpt #: 229 total cpu time spent up to now is 167.2 secs Computing kpt #: 230 total cpu time spent up to now is 167.8 secs Computing kpt #: 231 total cpu time spent up to now is 168.3 secs Computing kpt #: 232 total cpu time spent up to now is 168.8 secs Computing kpt #: 233 total cpu time spent up to now is 169.3 secs Computing kpt #: 234 total cpu time spent up to now is 169.8 secs Computing kpt #: 235 total cpu time spent up to now is 170.3 secs Computing kpt #: 236 total cpu time spent up to now is 170.8 secs Computing kpt #: 237 total cpu time spent up to now is 171.2 secs Computing kpt #: 238 total cpu time spent up to now is 171.7 secs Computing kpt #: 239 total cpu time spent up to now is 172.2 secs Computing kpt #: 240 total cpu time spent up to now is 172.7 secs Computing kpt #: 241 total cpu time spent up to now is 173.1 secs Computing kpt #: 242 total cpu time spent up to now is 173.6 secs Computing kpt #: 243 total cpu time spent up to now is 174.1 secs Computing kpt #: 244 total cpu time spent up to now is 174.5 secs Computing kpt #: 245 total cpu time spent up to now is 175.0 secs Computing kpt #: 246 total cpu time spent up to now is 175.4 secs Computing kpt #: 247 total cpu time spent up to now is 175.9 secs Computing kpt #: 248 total cpu time spent up to now is 176.3 secs Computing kpt #: 249 total cpu time spent up to now is 176.8 secs Computing kpt #: 250 total cpu time spent up to now is 177.3 secs Computing kpt #: 251 total cpu time spent up to now is 177.8 secs Computing kpt #: 252 total cpu time spent up to now is 178.3 secs Computing kpt #: 253 total cpu time spent up to now is 178.9 secs Computing kpt #: 254 total cpu time spent up to now is 179.4 secs Computing kpt #: 255 total cpu time spent up to now is 180.0 secs Computing kpt #: 256 total cpu time spent up to now is 180.6 secs Computing kpt #: 257 total cpu time spent up to now is 181.2 secs Computing kpt #: 258 total cpu time spent up to now is 181.8 secs Computing kpt #: 259 total cpu time spent up to now is 182.3 secs Computing kpt #: 260 total cpu time spent up to now is 182.9 secs Computing kpt #: 261 total cpu time spent up to now is 183.6 secs Computing kpt #: 262 total cpu time spent up to now is 184.2 secs Computing kpt #: 263 total cpu time spent up to now is 184.8 secs Computing kpt #: 264 total cpu time spent up to now is 185.4 secs Computing kpt #: 265 total cpu time spent up to now is 186.1 secs Computing kpt #: 266 total cpu time spent up to now is 186.7 secs Computing kpt #: 267 total cpu time spent up to now is 187.4 secs Computing kpt #: 268 total cpu time spent up to now is 188.0 secs Computing kpt #: 269 total cpu time spent up to now is 188.6 secs Computing kpt #: 270 total cpu time spent up to now is 189.3 secs Computing kpt #: 271 total cpu time spent up to now is 189.9 secs Computing kpt #: 272 total cpu time spent up to now is 190.5 secs Computing kpt #: 273 total cpu time spent up to now is 191.1 secs Computing kpt #: 274 total cpu time spent up to now is 191.7 secs Computing kpt #: 275 total cpu time spent up to now is 192.3 secs Computing kpt #: 276 total cpu time spent up to now is 192.9 secs Computing kpt #: 277 total cpu time spent up to now is 193.5 secs Computing kpt #: 278 total cpu time spent up to now is 194.1 secs Computing kpt #: 279 total cpu time spent up to now is 194.6 secs Computing kpt #: 280 total cpu time spent up to now is 195.2 secs Computing kpt #: 281 total cpu time spent up to now is 196.0 secs Computing kpt #: 282 total cpu time spent up to now is 196.6 secs Computing kpt #: 283 total cpu time spent up to now is 197.2 secs Computing kpt #: 284 total cpu time spent up to now is 197.8 secs Computing kpt #: 285 total cpu time spent up to now is 198.4 secs Computing kpt #: 286 total cpu time spent up to now is 199.1 secs Computing kpt #: 287 total cpu time spent up to now is 199.7 secs Computing kpt #: 288 total cpu time spent up to now is 200.3 secs Computing kpt #: 289 total cpu time spent up to now is 201.0 secs Computing kpt #: 290 total cpu time spent up to now is 201.6 secs Computing kpt #: 291 total cpu time spent up to now is 202.3 secs Computing kpt #: 292 total cpu time spent up to now is 202.9 secs Computing kpt #: 293 total cpu time spent up to now is 203.5 secs Computing kpt #: 294 total cpu time spent up to now is 204.1 secs Computing kpt #: 295 total cpu time spent up to now is 204.7 secs Computing kpt #: 296 total cpu time spent up to now is 205.3 secs Computing kpt #: 297 total cpu time spent up to now is 205.9 secs Computing kpt #: 298 total cpu time spent up to now is 206.5 secs Computing kpt #: 299 total cpu time spent up to now is 207.0 secs Computing kpt #: 300 total cpu time spent up to now is 207.7 secs Computing kpt #: 301 total cpu time spent up to now is 208.3 secs Computing kpt #: 302 total cpu time spent up to now is 208.9 secs Computing kpt #: 303 total cpu time spent up to now is 209.5 secs Computing kpt #: 304 total cpu time spent up to now is 210.1 secs Computing kpt #: 305 total cpu time spent up to now is 210.7 secs Computing kpt #: 306 total cpu time spent up to now is 211.3 secs Computing kpt #: 307 total cpu time spent up to now is 211.8 secs Computing kpt #: 308 total cpu time spent up to now is 212.4 secs Computing kpt #: 309 total cpu time spent up to now is 213.0 secs Computing kpt #: 310 total cpu time spent up to now is 213.6 secs Computing kpt #: 311 total cpu time spent up to now is 214.2 secs Computing kpt #: 312 total cpu time spent up to now is 214.8 secs Computing kpt #: 313 total cpu time spent up to now is 215.4 secs Computing kpt #: 314 total cpu time spent up to now is 216.0 secs Computing kpt #: 315 total cpu time spent up to now is 216.6 secs Computing kpt #: 316 total cpu time spent up to now is 217.1 secs Computing kpt #: 317 total cpu time spent up to now is 217.7 secs Computing kpt #: 318 total cpu time spent up to now is 218.3 secs Computing kpt #: 319 total cpu time spent up to now is 218.9 secs Computing kpt #: 320 total cpu time spent up to now is 219.5 secs Computing kpt #: 321 total cpu time spent up to now is 220.1 secs Computing kpt #: 322 total cpu time spent up to now is 220.7 secs Computing kpt #: 323 total cpu time spent up to now is 221.3 secs Computing kpt #: 324 total cpu time spent up to now is 221.8 secs Computing kpt #: 325 total cpu time spent up to now is 222.4 secs Computing kpt #: 326 total cpu time spent up to now is 223.0 secs Computing kpt #: 327 total cpu time spent up to now is 223.5 secs Computing kpt #: 328 total cpu time spent up to now is 224.1 secs ethr = 3.57E-11, avg # of iterations = 20.7 total cpu time spent up to now is 224.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2081 -8.2081 -8.2081 -8.2081 -7.7663 -7.7663 -7.7442 -7.7442 -7.7442 -7.7442 -4.7841 -4.7841 5.0382 5.0382 5.5977 5.5977 7.7094 7.7094 7.7094 7.7094 9.5858 9.5858 9.9424 9.9424 9.9424 9.9424 k = 0.0102-0.0059 0.0083 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2082 -8.2082 -8.2079 -8.2079 -7.7663 -7.7663 -7.7443 -7.7443 -7.7441 -7.7441 -4.7830 -4.7830 5.0215 5.0215 5.6063 5.6063 7.7024 7.7024 7.7131 7.7131 9.5884 9.5884 9.9406 9.9406 9.9498 9.9498 k = 0.0204-0.0118 0.0167 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9842 -13.9842 -8.2084 -8.2084 -8.2078 -8.2078 -7.7663 -7.7663 -7.7444 -7.7444 -7.7440 -7.7440 -4.7797 -4.7797 4.9747 4.9747 5.6285 5.6285 7.6816 7.6816 7.7244 7.7244 9.5948 9.5948 9.9368 9.9368 9.9716 9.9716 k = 0.0306-0.0177 0.0250 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9627 -16.9627 -14.0054 -14.0054 -13.9843 -13.9843 -13.9842 -13.9842 -8.2086 -8.2086 -8.2077 -8.2077 -7.7663 -7.7663 -7.7446 -7.7446 -7.7439 -7.7439 -4.7742 -4.7742 4.9052 4.9052 5.6572 5.6572 7.6482 7.6482 7.7435 7.7435 9.6005 9.6005 9.9353 9.9353 10.0075 10.0075 k = 0.0408-0.0236 0.0333 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9627 -16.9627 -14.0053 -14.0053 -13.9843 -13.9843 -13.9841 -13.9841 -8.2088 -8.2088 -8.2075 -8.2075 -7.7664 -7.7664 -7.7447 -7.7447 -7.7438 -7.7438 -4.7666 -4.7666 4.8198 4.8198 5.6855 5.6855 7.6035 7.6035 7.7705 7.7705 9.5990 9.5990 9.9429 9.9429 10.0568 10.0568 k = 0.0510-0.0295 0.0417 ( 2417 PWs) bands (ev): -16.9627 -16.9627 -16.9627 -16.9627 -14.0053 -14.0053 -13.9843 -13.9843 -13.9841 -13.9841 -8.2090 -8.2090 -8.2074 -8.2074 -7.7664 -7.7664 -7.7448 -7.7448 -7.7437 -7.7437 -4.7569 -4.7569 4.7234 4.7234 5.7089 5.7089 7.5492 7.5492 7.8056 7.8056 9.5846 9.5846 9.9657 9.9657 10.1187 10.1187 k = 0.0612-0.0353 0.0500 ( 2405 PWs) bands (ev): -16.9627 -16.9627 -16.9626 -16.9626 -14.0052 -14.0052 -13.9842 -13.9842 -13.9840 -13.9840 -8.2092 -8.2092 -8.2072 -8.2072 -7.7664 -7.7664 -7.7449 -7.7449 -7.7436 -7.7436 -4.7449 -4.7449 4.6191 4.6191 5.7249 5.7249 7.4869 7.4869 7.8486 7.8486 9.5555 9.5555 10.0058 10.0058 10.1919 10.1919 k = 0.0714-0.0412 0.0583 ( 2397 PWs) bands (ev): -16.9627 -16.9627 -16.9625 -16.9625 -14.0051 -14.0051 -13.9842 -13.9842 -13.9839 -13.9839 -8.2094 -8.2094 -8.2070 -8.2070 -7.7665 -7.7665 -7.7450 -7.7450 -7.7435 -7.7435 -4.7309 -4.7309 4.5090 4.5090 5.7321 5.7321 7.4183 7.4183 7.8992 7.8992 9.5142 9.5142 10.0613 10.0613 10.2752 10.2752 k = 0.0816-0.0471 0.0667 ( 2389 PWs) bands (ev): -16.9627 -16.9627 -16.9625 -16.9625 -14.0050 -14.0050 -13.9842 -13.9842 -13.9839 -13.9839 -8.2096 -8.2096 -8.2068 -8.2068 -7.7665 -7.7665 -7.7452 -7.7452 -7.7434 -7.7434 -4.7147 -4.7147 4.3946 4.3946 5.7301 5.7301 7.3448 7.3448 7.9566 7.9566 9.4642 9.4642 10.1292 10.1292 10.3674 10.3674 k = 0.0918-0.0530 0.0750 ( 2389 PWs) bands (ev): -16.9626 -16.9626 -16.9624 -16.9624 -14.0049 -14.0049 -13.9841 -13.9841 -13.9838 -13.9838 -8.2099 -8.2099 -8.2067 -8.2067 -7.7667 -7.7667 -7.7453 -7.7453 -7.7434 -7.7434 -4.6965 -4.6965 4.2768 4.2768 5.7192 5.7192 7.2676 7.2676 8.0196 8.0196 9.4088 9.4088 10.2068 10.2068 10.4673 10.4673 k = 0.1020-0.0589 0.0833 ( 2381 PWs) bands (ev): -16.9626 -16.9626 -16.9623 -16.9623 -14.0048 -14.0048 -13.9840 -13.9840 -13.9837 -13.9837 -8.2102 -8.2102 -8.2065 -8.2065 -7.7668 -7.7668 -7.7454 -7.7454 -7.7433 -7.7433 -4.6762 -4.6762 4.1567 4.1567 5.7000 5.7000 7.1877 7.1877 8.0869 8.0869 9.3505 9.3505 10.2922 10.2922 10.5738 10.5738 k = 0.1122-0.0648 0.0916 ( 2389 PWs) bands (ev): -16.9626 -16.9626 -16.9622 -16.9622 -14.0046 -14.0046 -13.9840 -13.9840 -13.9835 -13.9835 -8.2106 -8.2106 -8.2064 -8.2064 -7.7670 -7.7670 -7.7455 -7.7455 -7.7434 -7.7434 -4.6539 -4.6539 4.0346 4.0346 5.6733 5.6733 7.1059 7.1059 8.1567 8.1567 9.2914 9.2914 10.3840 10.3840 10.6859 10.6859 k = 0.1224-0.0707 0.1000 ( 2389 PWs) bands (ev): -16.9625 -16.9625 -16.9621 -16.9621 -14.0045 -14.0045 -13.9839 -13.9839 -13.9834 -13.9834 -8.2110 -8.2110 -8.2062 -8.2062 -7.7672 -7.7672 -7.7456 -7.7456 -7.7433 -7.7433 -4.6295 -4.6295 3.9112 3.9112 5.6402 5.6402 7.0230 7.0230 8.2272 8.2272 9.2334 9.2334 10.4811 10.4811 10.8028 10.8028 k = 0.1327-0.0766 0.1083 ( 2389 PWs) bands (ev): -16.9625 -16.9625 -16.9620 -16.9620 -14.0044 -14.0044 -13.9838 -13.9838 -13.9833 -13.9833 -8.2113 -8.2113 -8.2061 -8.2061 -7.7674 -7.7674 -7.7457 -7.7457 -7.7433 -7.7433 -4.6032 -4.6032 3.7869 3.7869 5.6015 5.6015 6.9396 6.9396 8.2957 8.2957 9.1782 9.1782 10.5825 10.5825 10.9239 10.9239 k = 0.1429-0.0825 0.1166 ( 2385 PWs) bands (ev): -16.9625 -16.9625 -16.9619 -16.9619 -14.0042 -14.0042 -13.9837 -13.9837 -13.9832 -13.9832 -8.2117 -8.2117 -8.2059 -8.2059 -7.7676 -7.7676 -7.7457 -7.7457 -7.7433 -7.7433 -4.5750 -4.5750 3.6619 3.6619 5.5583 5.5583 6.8560 6.8560 8.3596 8.3596 9.1281 9.1281 10.6876 10.6876 11.0484 11.0484 k = 0.1531-0.0884 0.1250 ( 2389 PWs) bands (ev): -16.9624 -16.9624 -16.9618 -16.9618 -14.0041 -14.0041 -13.9837 -13.9837 -13.9830 -13.9830 -8.2122 -8.2122 -8.2057 -8.2057 -7.7679 -7.7679 -7.7458 -7.7458 -7.7433 -7.7433 -4.5449 -4.5449 3.5366 3.5366 5.5113 5.5113 6.7728 6.7728 8.4153 8.4153 9.0855 9.0855 10.7955 10.7955 11.1760 11.1760 k = 0.1633-0.0943 0.1333 ( 2405 PWs) bands (ev): -16.9624 -16.9624 -16.9617 -16.9617 -14.0039 -14.0039 -13.9836 -13.9836 -13.9828 -13.9828 -8.2127 -8.2127 -8.2056 -8.2056 -7.7683 -7.7683 -7.7459 -7.7459 -7.7434 -7.7434 -4.5130 -4.5130 3.4112 3.4112 5.4614 5.4614 6.6902 6.6902 8.4589 8.4589 9.0536 9.0536 10.9057 10.9057 11.3061 11.3061 k = 0.1735-0.1002 0.1416 ( 2397 PWs) bands (ev): -16.9623 -16.9623 -16.9615 -16.9615 -14.0038 -14.0038 -13.9835 -13.9835 -13.9827 -13.9827 -8.2131 -8.2131 -8.2054 -8.2054 -7.7686 -7.7686 -7.7458 -7.7458 -7.7433 -7.7433 -4.4793 -4.4793 3.2860 3.2860 5.4093 5.4093 6.6086 6.6086 8.4863 8.4863 9.0351 9.0351 11.0176 11.0176 11.4385 11.4385 k = 0.1837-0.1060 0.1500 ( 2397 PWs) bands (ev): -16.9623 -16.9623 -16.9614 -16.9614 -14.0036 -14.0036 -13.9834 -13.9834 -13.9825 -13.9825 -8.2136 -8.2136 -8.2052 -8.2052 -7.7690 -7.7690 -7.7458 -7.7458 -7.7433 -7.7433 -4.4439 -4.4439 3.1611 3.1611 5.3555 5.3555 6.5282 6.5282 8.4955 8.4955 9.0311 9.0311 11.1305 11.1305 11.5728 11.5728 k = 0.1939-0.1119 0.1583 ( 2397 PWs) bands (ev): -16.9622 -16.9622 -16.9613 -16.9613 -14.0035 -14.0035 -13.9833 -13.9833 -13.9823 -13.9823 -8.2141 -8.2141 -8.2050 -8.2050 -7.7694 -7.7694 -7.7457 -7.7457 -7.7433 -7.7433 -4.4068 -4.4068 3.0368 3.0368 5.3006 5.3006 6.4492 6.4492 8.4876 8.4876 9.0395 9.0395 11.2439 11.2439 11.7087 11.7087 k = 0.2041-0.1178 0.1666 ( 2413 PWs) bands (ev): -16.9622 -16.9622 -16.9611 -16.9611 -14.0033 -14.0033 -13.9832 -13.9832 -13.9821 -13.9821 -8.2147 -8.2147 -8.2048 -8.2048 -7.7699 -7.7699 -7.7457 -7.7457 -7.7433 -7.7433 -4.3682 -4.3682 2.9132 2.9132 5.2450 5.2450 6.3717 6.3717 8.4664 8.4664 9.0554 9.0554 11.3572 11.3572 11.8460 11.8460 k = 0.2143-0.1237 0.1750 ( 2409 PWs) bands (ev): -16.9621 -16.9621 -16.9610 -16.9610 -14.0032 -14.0032 -13.9831 -13.9831 -13.9819 -13.9819 -8.2152 -8.2152 -8.2046 -8.2046 -7.7703 -7.7703 -7.7456 -7.7456 -7.7432 -7.7432 -4.3280 -4.3280 2.7904 2.7904 5.1892 5.1892 6.2960 6.2960 8.4363 8.4363 9.0738 9.0738 11.4699 11.4699 11.9846 11.9846 k = 0.2245-0.1296 0.1833 ( 2417 PWs) bands (ev): -16.9621 -16.9621 -16.9608 -16.9608 -14.0030 -14.0030 -13.9830 -13.9830 -13.9817 -13.9817 -8.2157 -8.2157 -8.2045 -8.2045 -7.7708 -7.7708 -7.7455 -7.7455 -7.7433 -7.7433 -4.2865 -4.2865 2.6688 2.6688 5.1335 5.1335 6.2222 6.2222 8.4009 8.4009 9.0902 9.0902 11.5816 11.5816 12.1241 12.1241 k = 0.2347-0.1355 0.1916 ( 2417 PWs) bands (ev): -16.9620 -16.9620 -16.9607 -16.9607 -14.0029 -14.0029 -13.9829 -13.9829 -13.9815 -13.9815 -8.2162 -8.2162 -8.2043 -8.2043 -7.7713 -7.7713 -7.7453 -7.7453 -7.7433 -7.7433 -4.2436 -4.2436 2.5483 2.5483 5.0782 5.0782 6.1503 6.1503 8.3628 8.3628 9.1017 9.1017 11.6922 11.6922 12.2645 12.2645 k = 0.2449-0.1414 0.2000 ( 2413 PWs) bands (ev): -16.9620 -16.9620 -16.9606 -16.9606 -14.0027 -14.0027 -13.9828 -13.9828 -13.9812 -13.9812 -8.2167 -8.2167 -8.2040 -8.2040 -7.7717 -7.7717 -7.7451 -7.7451 -7.7432 -7.7432 -4.1994 -4.1994 2.4292 2.4292 5.0236 5.0236 6.0806 6.0806 8.3237 8.3237 9.1065 9.1065 11.8015 11.8015 12.4055 12.4055 k = 0.2551-0.1473 0.2083 ( 2413 PWs) bands (ev): -16.9619 -16.9619 -16.9604 -16.9604 -14.0026 -14.0026 -13.9826 -13.9826 -13.9810 -13.9810 -8.2172 -8.2172 -8.2038 -8.2038 -7.7722 -7.7722 -7.7449 -7.7449 -7.7432 -7.7432 -4.1542 -4.1542 2.3116 2.3116 4.9699 4.9699 6.0130 6.0130 8.2848 8.2848 9.1037 9.1037 11.9096 11.9096 12.5471 12.5471 k = 0.2653-0.1532 0.2166 ( 2417 PWs) bands (ev): -16.9618 -16.9618 -16.9603 -16.9603 -14.0025 -14.0025 -13.9825 -13.9825 -13.9807 -13.9807 -8.2177 -8.2177 -8.2036 -8.2036 -7.7727 -7.7727 -7.7447 -7.7447 -7.7433 -7.7433 -4.1080 -4.1080 2.1957 2.1957 4.9173 4.9173 5.9477 5.9477 8.2469 8.2469 9.0929 9.0929 12.0170 12.0170 12.6890 12.6890 k = 0.2755-0.1591 0.2250 ( 2417 PWs) bands (ev): -16.9618 -16.9618 -16.9601 -16.9601 -14.0023 -14.0023 -13.9824 -13.9824 -13.9805 -13.9805 -8.2182 -8.2182 -8.2034 -8.2034 -7.7732 -7.7732 -7.7445 -7.7445 -7.7432 -7.7432 -4.0609 -4.0609 2.0816 2.0816 4.8661 4.8661 5.8848 5.8848 8.2104 8.2104 9.0744 9.0744 12.1241 12.1241 12.8312 12.8312 k = 0.2857-0.1650 0.2333 ( 2417 PWs) bands (ev): -16.9617 -16.9617 -16.9600 -16.9600 -14.0022 -14.0022 -13.9823 -13.9823 -13.9803 -13.9803 -8.2187 -8.2187 -8.2032 -8.2032 -7.7737 -7.7737 -7.7443 -7.7443 -7.7432 -7.7432 -4.0132 -4.0132 1.9696 1.9696 4.8163 4.8163 5.8243 5.8243 8.1758 8.1758 9.0487 9.0487 12.2314 12.2314 12.9734 12.9734 k = 0.2959-0.1708 0.2416 ( 2397 PWs) bands (ev): -16.9617 -16.9617 -16.9598 -16.9598 -14.0021 -14.0021 -13.9822 -13.9822 -13.9800 -13.9800 -8.2191 -8.2191 -8.2029 -8.2029 -7.7741 -7.7741 -7.7439 -7.7439 -7.7431 -7.7431 -3.9648 -3.9648 1.8599 1.8599 4.7681 4.7681 5.7662 5.7662 8.1434 8.1434 9.0167 9.0167 12.3392 12.3392 13.1155 13.1155 k = 0.3061-0.1767 0.2499 ( 2397 PWs) bands (ev): -16.9616 -16.9616 -16.9597 -16.9597 -14.0020 -14.0020 -13.9822 -13.9822 -13.9798 -13.9798 -8.2196 -8.2196 -8.2027 -8.2027 -7.7746 -7.7746 -7.7436 -7.7436 -7.7431 -7.7431 -3.9161 -3.9161 1.7526 1.7526 4.7216 4.7216 5.7107 5.7107 8.1134 8.1134 8.9791 8.9791 12.4478 12.4478 13.2574 13.2574 k = 0.3163-0.1826 0.2583 ( 2397 PWs) bands (ev): -16.9616 -16.9616 -16.9596 -16.9596 -14.0019 -14.0019 -13.9821 -13.9821 -13.9795 -13.9795 -8.2201 -8.2201 -8.2025 -8.2025 -7.7751 -7.7751 -7.7434 -7.7434 -7.7431 -7.7431 -3.8672 -3.8672 1.6479 1.6479 4.6770 4.6770 5.6578 5.6578 8.0858 8.0858 8.9370 8.9370 12.5573 12.5573 13.3989 13.3989 k = 0.3265-0.1885 0.2666 ( 2397 PWs) bands (ev): -16.9615 -16.9615 -16.9595 -16.9595 -14.0018 -14.0018 -13.9820 -13.9820 -13.9793 -13.9793 -8.2205 -8.2205 -8.2023 -8.2023 -7.7756 -7.7756 -7.7431 -7.7431 -7.7430 -7.7430 -3.8183 -3.8183 1.5462 1.5462 4.6343 4.6343 5.6075 5.6075 8.0608 8.0608 8.8913 8.8913 12.6678 12.6678 13.5397 13.5397 k = 0.3367-0.1944 0.2749 ( 2397 PWs) bands (ev): -16.9615 -16.9615 -16.9593 -16.9593 -14.0017 -14.0017 -13.9819 -13.9819 -13.9790 -13.9790 -8.2209 -8.2209 -8.2021 -8.2021 -7.7760 -7.7760 -7.7430 -7.7430 -7.7428 -7.7428 -3.7697 -3.7697 1.4476 1.4476 4.5937 4.5937 5.5599 5.5599 8.0386 8.0386 8.8429 8.8429 12.7789 12.7789 13.6796 13.6796 k = 0.3469-0.2003 0.2833 ( 2397 PWs) bands (ev): -16.9614 -16.9614 -16.9592 -16.9592 -14.0016 -14.0016 -13.9818 -13.9818 -13.9788 -13.9788 -8.2214 -8.2214 -8.2019 -8.2019 -7.7765 -7.7765 -7.7430 -7.7430 -7.7426 -7.7426 -3.7215 -3.7215 1.3524 1.3524 4.5552 4.5552 5.5149 5.5149 8.0191 8.0191 8.7925 8.7925 12.8903 12.8903 13.8184 13.8184 k = 0.3571-0.2062 0.2916 ( 2397 PWs) bands (ev): -16.9614 -16.9614 -16.9591 -16.9591 -14.0015 -14.0015 -13.9817 -13.9817 -13.9786 -13.9786 -8.2218 -8.2218 -8.2018 -8.2018 -7.7769 -7.7769 -7.7430 -7.7430 -7.7423 -7.7423 -3.6741 -3.6741 1.2609 1.2609 4.5189 4.5189 5.4728 5.4728 8.0025 8.0025 8.7409 8.7409 13.0016 13.0016 13.9556 13.9556 k = 0.3673-0.2121 0.2999 ( 2397 PWs) bands (ev): -16.9614 -16.9614 -16.9590 -16.9590 -14.0015 -14.0015 -13.9817 -13.9817 -13.9783 -13.9783 -8.2221 -8.2221 -8.2016 -8.2016 -7.7773 -7.7773 -7.7430 -7.7430 -7.7421 -7.7421 -3.6278 -3.6278 1.1735 1.1735 4.4849 4.4849 5.4334 5.4334 7.9887 7.9887 8.6888 8.6888 13.1121 13.1121 14.0909 14.0909 k = 0.3776-0.2180 0.3083 ( 2397 PWs) bands (ev): -16.9613 -16.9613 -16.9589 -16.9589 -14.0014 -14.0014 -13.9816 -13.9816 -13.9781 -13.9781 -8.2225 -8.2225 -8.2015 -8.2015 -7.7777 -7.7777 -7.7430 -7.7430 -7.7418 -7.7418 -3.5828 -3.5828 1.0903 1.0903 4.4531 4.4531 5.3968 5.3968 7.9778 7.9778 8.6368 8.6368 13.2212 13.2212 14.2239 14.2239 k = 0.3878-0.2239 0.3166 ( 2401 PWs) bands (ev): -16.9613 -16.9613 -16.9588 -16.9588 -14.0013 -14.0013 -13.9815 -13.9815 -13.9779 -13.9779 -8.2228 -8.2228 -8.2014 -8.2014 -7.7780 -7.7780 -7.7430 -7.7430 -7.7416 -7.7416 -3.5394 -3.5394 1.0118 1.0118 4.4237 4.4237 5.3631 5.3631 7.9698 7.9698 8.5854 8.5854 13.3282 13.3282 14.3538 14.3538 k = 0.3980-0.2298 0.3249 ( 2401 PWs) bands (ev): -16.9612 -16.9612 -16.9587 -16.9587 -14.0013 -14.0013 -13.9815 -13.9815 -13.9778 -13.9778 -8.2231 -8.2231 -8.2013 -8.2013 -7.7784 -7.7784 -7.7430 -7.7430 -7.7414 -7.7414 -3.4981 -3.4981 0.9384 0.9384 4.3968 4.3968 5.3322 5.3322 7.9647 7.9647 8.5350 8.5350 13.4321 13.4321 14.4799 14.4799 k = 0.4082-0.2357 0.3333 ( 2401 PWs) bands (ev): -16.9612 -16.9612 -16.9586 -16.9586 -14.0012 -14.0012 -13.9814 -13.9814 -13.9776 -13.9776 -8.2234 -8.2234 -8.2011 -8.2011 -7.7787 -7.7787 -7.7430 -7.7430 -7.7412 -7.7412 -3.4592 -3.4592 0.8703 0.8703 4.3723 4.3723 5.3042 5.3042 7.9624 7.9624 8.4861 8.4861 13.5320 13.5320 14.6015 14.6015 k = 0.4184-0.2415 0.3416 ( 2394 PWs) bands (ev): -16.9612 -16.9612 -16.9585 -16.9585 -14.0012 -14.0012 -13.9814 -13.9814 -13.9774 -13.9774 -8.2237 -8.2237 -8.2010 -8.2010 -7.7789 -7.7789 -7.7429 -7.7429 -7.7410 -7.7410 -3.4231 -3.4231 0.8081 0.8081 4.3502 4.3502 5.2791 5.2791 7.9628 7.9628 8.4391 8.4391 13.6269 13.6269 14.7173 14.7173 k = 0.4286-0.2474 0.3499 ( 2402 PWs) bands (ev): -16.9612 -16.9612 -16.9585 -16.9585 -14.0012 -14.0012 -13.9813 -13.9813 -13.9773 -13.9773 -8.2239 -8.2239 -8.2010 -8.2010 -7.7792 -7.7792 -7.7430 -7.7430 -7.7409 -7.7409 -3.3900 -3.3900 0.7520 0.7520 4.3307 4.3307 5.2569 5.2569 7.9658 7.9658 8.3944 8.3944 13.7154 13.7154 14.8260 14.8260 k = 0.4388-0.2533 0.3583 ( 2398 PWs) bands (ev): -16.9611 -16.9611 -16.9584 -16.9584 -14.0011 -14.0011 -13.9813 -13.9813 -13.9772 -13.9772 -8.2241 -8.2241 -8.2008 -8.2008 -7.7794 -7.7794 -7.7430 -7.7430 -7.7407 -7.7407 -3.3605 -3.3605 0.7024 0.7024 4.3138 4.3138 5.2376 5.2376 7.9713 7.9713 8.3523 8.3523 13.7964 13.7964 14.9262 14.9262 k = 0.4490-0.2592 0.3666 ( 2406 PWs) bands (ev): -16.9611 -16.9611 -16.9584 -16.9584 -14.0011 -14.0011 -13.9812 -13.9812 -13.9771 -13.9771 -8.2243 -8.2243 -8.2008 -8.2008 -7.7796 -7.7796 -7.7430 -7.7430 -7.7406 -7.7406 -3.3347 -3.3347 0.6598 0.6598 4.2994 4.2994 5.2213 5.2213 7.9790 7.9790 8.3135 8.3135 13.8683 13.8683 15.0160 15.0160 k = 0.4592-0.2651 0.3749 ( 2390 PWs) bands (ev): -16.9611 -16.9611 -16.9583 -16.9583 -14.0011 -14.0011 -13.9812 -13.9812 -13.9770 -13.9770 -8.2244 -8.2244 -8.2007 -8.2007 -7.7797 -7.7797 -7.7429 -7.7429 -7.7404 -7.7404 -3.3132 -3.3132 0.6244 0.6244 4.2876 4.2876 5.2079 5.2079 7.9882 7.9882 8.2785 8.2785 13.9298 13.9298 15.0936 15.0936 k = 0.4694-0.2710 0.3833 ( 2398 PWs) bands (ev): -16.9611 -16.9611 -16.9583 -16.9583 -14.0010 -14.0010 -13.9812 -13.9812 -13.9769 -13.9769 -8.2245 -8.2245 -8.2007 -8.2007 -7.7798 -7.7798 -7.7429 -7.7429 -7.7404 -7.7404 -3.2961 -3.2961 0.5965 0.5965 4.2784 4.2784 5.1975 5.1975 7.9984 7.9984 8.2482 8.2482 13.9794 13.9794 15.1567 15.1567 k = 0.4796-0.2769 0.3916 ( 2398 PWs) bands (ev): -16.9611 -16.9611 -16.9583 -16.9583 -14.0010 -14.0010 -13.9812 -13.9812 -13.9769 -13.9769 -8.2246 -8.2246 -8.2006 -8.2006 -7.7799 -7.7799 -7.7429 -7.7429 -7.7403 -7.7403 -3.2837 -3.2837 0.5764 0.5764 4.2719 4.2719 5.1901 5.1901 8.0080 8.0080 8.2241 8.2241 14.0159 14.0159 15.2036 15.2036 k = 0.4898-0.2828 0.3999 ( 2410 PWs) bands (ev): -16.9611 -16.9611 -16.9582 -16.9582 -14.0010 -14.0010 -13.9812 -13.9812 -13.9768 -13.9768 -8.2247 -8.2247 -8.2007 -8.2007 -7.7800 -7.7800 -7.7431 -7.7431 -7.7403 -7.7403 -3.2762 -3.2762 0.5643 0.5643 4.2679 4.2679 5.1856 5.1856 8.0152 8.0152 8.2081 8.2081 14.0383 14.0383 15.2325 15.2325 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -16.9611 -16.9611 -16.9582 -16.9582 -14.0010 -14.0010 -13.9812 -13.9812 -13.9768 -13.9768 -8.2246 -8.2246 -8.2007 -8.2007 -7.7800 -7.7800 -7.7430 -7.7430 -7.7403 -7.7403 -3.2737 -3.2737 0.5602 0.5602 4.2666 4.2666 5.1841 5.1841 8.0180 8.0180 8.2025 8.2025 14.0458 14.0458 15.2422 15.2422 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -16.9611 -16.9611 -16.9582 -16.9582 -14.0010 -14.0010 -13.9812 -13.9812 -13.9768 -13.9768 -8.2246 -8.2246 -8.2007 -8.2007 -7.7800 -7.7800 -7.7430 -7.7430 -7.7403 -7.7403 -3.2737 -3.2737 0.5602 0.5602 4.2666 4.2666 5.1841 5.1841 8.0180 8.0180 8.2025 8.2025 14.0458 14.0458 15.2422 15.2422 k = 0.5000-0.2771 0.4164 ( 2410 PWs) bands (ev): -16.9611 -16.9610 -16.9582 -16.9582 -14.0011 -14.0009 -13.9812 -13.9811 -13.9768 -13.9768 -8.2253 -8.2241 -8.2010 -8.2004 -7.7810 -7.7791 -7.7433 -7.7428 -7.7406 -7.7400 -3.2737 -3.2736 0.5517 0.5695 4.2329 4.2963 5.1795 5.1826 7.9950 8.0521 8.2069 8.2108 14.0036 14.0735 15.2110 15.2416 k = 0.5000-0.2656 0.4246 ( 2414 PWs) bands (ev): -16.9612 -16.9610 -16.9583 -16.9582 -14.0012 -14.0008 -13.9812 -13.9811 -13.9769 -13.9768 -8.2260 -8.2235 -8.2012 -8.2002 -7.7820 -7.7781 -7.7437 -7.7425 -7.7410 -7.7397 -3.2736 -3.2734 0.5440 0.5797 4.1954 4.3217 5.1689 5.1749 7.9833 8.0969 8.2240 8.2318 13.9479 14.0855 15.1505 15.2094 k = 0.5000-0.2540 0.4327 ( 2406 PWs) bands (ev): -16.9612 -16.9609 -16.9583 -16.9582 -14.0013 -14.0007 -13.9812 -13.9811 -13.9770 -13.9768 -8.2266 -8.2228 -8.2014 -8.1998 -7.7829 -7.7771 -7.7439 -7.7422 -7.7413 -7.7394 -3.2733 -3.2731 0.5372 0.5907 4.1546 4.3429 5.1529 5.1611 7.9831 8.1518 8.2535 8.2654 13.8797 14.0806 15.0644 15.1482 k = 0.5000-0.2425 0.4409 ( 2402 PWs) bands (ev): -16.9612 -16.9609 -16.9583 -16.9582 -14.0013 -14.0006 -13.9813 -13.9810 -13.9770 -13.9768 -8.2273 -8.2223 -8.2015 -8.1995 -7.7838 -7.7761 -7.7442 -7.7419 -7.7416 -7.7390 -3.2730 -3.2727 0.5312 0.6024 4.1108 4.3597 5.1320 5.1416 7.9942 8.2157 8.2952 8.3115 13.7998 14.0575 14.9569 15.0618 k = 0.5000-0.2309 0.4491 ( 2402 PWs) bands (ev): -16.9612 -16.9608 -16.9583 -16.9583 -14.0014 -14.0004 -13.9813 -13.9810 -13.9771 -13.9769 -8.2279 -8.2218 -8.2017 -8.1991 -7.7847 -7.7751 -7.7446 -7.7419 -7.7417 -7.7387 -3.2726 -3.2722 0.5260 0.6149 4.0645 4.3723 5.1069 5.1170 8.0164 8.2876 8.3484 8.3702 13.7091 14.0152 14.8318 14.9541 k = 0.5000-0.2194 0.4572 ( 2402 PWs) bands (ev): -16.9613 -16.9608 -16.9583 -16.9583 -14.0014 -14.0003 -13.9813 -13.9810 -13.9772 -13.9769 -8.2286 -8.2213 -8.2018 -8.1988 -7.7856 -7.7741 -7.7449 -7.7423 -7.7414 -7.7384 -3.2721 -3.2716 0.5215 0.6280 4.0163 4.3810 5.0782 5.0878 8.0492 8.3661 8.4127 8.4415 13.6086 13.9531 14.6922 14.8284 k = 0.5000-0.2078 0.4654 ( 2400 PWs) bands (ev): -16.9613 -16.9607 -16.9584 -16.9583 -14.0014 -14.0001 -13.9813 -13.9809 -13.9773 -13.9770 -8.2292 -8.2208 -8.2019 -8.1985 -7.7865 -7.7732 -7.7452 -7.7426 -7.7412 -7.7381 -3.2715 -3.2710 0.5178 0.6417 3.9667 4.3860 5.0469 5.0547 8.0923 8.4504 8.4872 8.5252 13.4992 13.8715 14.5408 14.6873 k = 0.5000-0.1963 0.4736 ( 2394 PWs) bands (ev): -16.9613 -16.9606 -16.9584 -16.9583 -14.0014 -13.9999 -13.9813 -13.9809 -13.9774 -13.9771 -8.2298 -8.2204 -8.2019 -8.1981 -7.7874 -7.7722 -7.7455 -7.7429 -7.7410 -7.7378 -3.2708 -3.2702 0.5148 0.6560 3.9161 4.3879 5.0135 5.0186 8.1449 8.5401 8.5714 8.6203 13.3819 13.7715 14.3799 14.5332 k = 0.5000-0.1848 0.4817 ( 2394 PWs) bands (ev): -16.9613 -16.9606 -16.9584 -16.9583 -14.0014 -13.9998 -13.9813 -13.9809 -13.9775 -13.9772 -8.2304 -8.2200 -8.2019 -8.1978 -7.7882 -7.7713 -7.7458 -7.7433 -7.7408 -7.7375 -3.2701 -3.2694 0.5124 0.6706 3.8651 4.3869 4.9788 4.9801 8.2064 8.6356 8.6645 8.7253 13.2577 13.6549 14.2114 14.3684 k = 0.5000-0.1732 0.4899 ( 2392 PWs) bands (ev): -16.9613 -16.9605 -16.9585 -16.9584 -14.0014 -13.9996 -13.9813 -13.9808 -13.9777 -13.9773 -8.2309 -8.2197 -8.2019 -8.1975 -7.7890 -7.7704 -7.7461 -7.7436 -7.7406 -7.7373 -3.2693 -3.2686 0.5107 0.6856 3.8142 4.3836 4.9399 4.9435 8.2761 8.7372 8.7656 8.8387 13.1278 13.5238 14.0370 14.1950 k = 0.5000-0.1617 0.4981 ( 2392 PWs) bands (ev): -16.9613 -16.9604 -16.9585 -16.9584 -14.0014 -13.9994 -13.9813 -13.9808 -13.9778 -13.9774 -8.2315 -8.2194 -8.2018 -8.1972 -7.7897 -7.7695 -7.7464 -7.7439 -7.7404 -7.7370 -3.2685 -3.2677 0.5094 0.7008 3.7639 4.3786 4.8989 4.9081 8.3530 8.8449 8.8742 8.9593 12.9933 13.3808 13.8582 14.0150 k = 0.5000-0.1501 0.5062 ( 2392 PWs) bands (ev): -16.9613 -16.9603 -16.9585 -16.9584 -14.0014 -13.9992 -13.9813 -13.9808 -13.9779 -13.9775 -8.2320 -8.2192 -8.2017 -8.1969 -7.7905 -7.7686 -7.7467 -7.7443 -7.7403 -7.7368 -3.2676 -3.2668 0.5086 0.7160 3.7147 4.3722 4.8576 4.8732 8.4363 8.9585 8.9895 9.0863 12.8553 13.2281 13.6761 13.8302 k = 0.5000-0.1386 0.5144 ( 2394 PWs) bands (ev): -16.9614 -16.9603 -16.9586 -16.9585 -14.0014 -13.9990 -13.9813 -13.9807 -13.9781 -13.9776 -8.2325 -8.2190 -8.2017 -8.1967 -7.7912 -7.7678 -7.7471 -7.7446 -7.7402 -7.7365 -3.2668 -3.2659 0.5082 0.7311 3.6669 4.3650 4.8165 4.8393 8.5252 9.0779 9.1108 9.2188 12.7151 13.0679 13.4918 13.6421 k = 0.5000-0.1270 0.5226 ( 2394 PWs) bands (ev): -16.9614 -16.9602 -16.9586 -16.9585 -14.0013 -13.9989 -13.9813 -13.9807 -13.9782 -13.9777 -8.2330 -8.2189 -8.2015 -8.1964 -7.7918 -7.7670 -7.7474 -7.7450 -7.7400 -7.7363 -3.2659 -3.2650 0.5082 0.7459 3.6211 4.3573 4.7763 4.8068 8.6185 9.2026 9.2374 9.3563 12.5738 12.9020 13.3065 13.4519 k = 0.5000-0.1155 0.5307 ( 2394 PWs) bands (ev): -16.9614 -16.9601 -16.9586 -16.9586 -14.0013 -13.9987 -13.9812 -13.9807 -13.9783 -13.9779 -8.2334 -8.2187 -8.2014 -8.1962 -7.7924 -7.7662 -7.7477 -7.7453 -7.7399 -7.7361 -3.2651 -3.2642 0.5085 0.7604 3.5777 4.3497 4.7375 4.7760 8.7153 9.3323 9.3684 9.4980 12.4329 12.7321 13.1211 13.2610 k = 0.5000-0.1039 0.5389 ( 2398 PWs) bands (ev): -16.9613 -16.9600 -16.9587 -16.9586 -14.0013 -13.9985 -13.9812 -13.9807 -13.9785 -13.9780 -8.2339 -8.2187 -8.2013 -8.1959 -7.7930 -7.7655 -7.7480 -7.7456 -7.7399 -7.7359 -3.2643 -3.2633 0.5089 0.7742 3.5370 4.3424 4.7005 4.7473 8.8143 9.4665 9.5032 9.6435 12.2937 12.5594 12.9366 13.0702 k = 0.5000-0.0924 0.5471 ( 2402 PWs) bands (ev): -16.9613 -16.9599 -16.9587 -16.9587 -14.0013 -13.9984 -13.9812 -13.9807 -13.9786 -13.9781 -8.2343 -8.2186 -8.2012 -8.1957 -7.7935 -7.7648 -7.7483 -7.7459 -7.7399 -7.7357 -3.2636 -3.2625 0.5095 0.7872 3.4994 4.3357 4.6656 4.7210 8.9140 9.6047 9.6406 9.7918 12.1579 12.3853 12.7540 12.8807 k = 0.5000-0.0808 0.5552 ( 2390 PWs) bands (ev): -16.9613 -16.9599 -16.9587 -16.9587 -14.0012 -13.9982 -13.9811 -13.9807 -13.9787 -13.9782 -8.2345 -8.2185 -8.2010 -8.1955 -7.7939 -7.7641 -7.7485 -7.7461 -7.7397 -7.7355 -3.2629 -3.2618 0.5102 0.7993 3.4654 4.3299 4.6334 4.6972 9.0127 9.7462 9.7796 9.9423 12.0275 12.2110 12.5745 12.6936 k = 0.5000-0.0693 0.5634 ( 2392 PWs) bands (ev): -16.9613 -16.9598 -16.9588 -16.9587 -14.0012 -13.9981 -13.9811 -13.9807 -13.9788 -13.9783 -8.2348 -8.2184 -8.2009 -8.1954 -7.7943 -7.7635 -7.7488 -7.7463 -7.7397 -7.7354 -3.2623 -3.2612 0.5110 0.8102 3.4351 4.3250 4.6043 4.6763 9.1085 9.8904 9.9184 10.0936 11.9048 12.0377 12.3998 12.5104 k = 0.5000-0.0577 0.5715 ( 2396 PWs) bands (ev): -16.9613 -16.9597 -16.9589 -16.9588 -14.0012 -13.9980 -13.9810 -13.9807 -13.9789 -13.9784 -8.2351 -8.2184 -8.2008 -8.1952 -7.7947 -7.7630 -7.7491 -7.7465 -7.7397 -7.7352 -3.2617 -3.2606 0.5117 0.8198 3.4090 4.3212 4.5785 4.6583 9.1988 10.0359 10.0547 10.2440 11.7926 11.8669 12.2319 12.3328 k = 0.5000-0.0462 0.5797 ( 2388 PWs) bands (ev): -16.9613 -16.9596 -16.9589 -16.9588 -14.0011 -13.9979 -13.9810 -13.9807 -13.9789 -13.9785 -8.2352 -8.2183 -8.2006 -8.1951 -7.7949 -7.7625 -7.7493 -7.7466 -7.7396 -7.7351 -3.2613 -3.2601 0.5123 0.8279 3.3872 4.3185 4.5566 4.6434 9.2805 10.1809 10.1852 10.3908 11.6944 11.7006 12.0740 12.1639 k = 0.5000-0.0346 0.5879 ( 2380 PWs) bands (ev): -16.9613 -16.9595 -16.9590 -16.9588 -14.0011 -13.9978 -13.9810 -13.9807 -13.9790 -13.9786 -8.2353 -8.2183 -8.2005 -8.1950 -7.7951 -7.7621 -7.7495 -7.7467 -7.7395 -7.7350 -3.2609 -3.2597 0.5129 0.8343 3.3701 4.3166 4.5389 4.6317 9.3503 10.3042 10.3218 10.5291 11.5426 11.6146 11.9309 12.0087 k = 0.5000-0.0231 0.5960 ( 2384 PWs) bands (ev): -16.9613 -16.9595 -16.9590 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9790 -13.9787 -8.2354 -8.2183 -8.2005 -8.1949 -7.7952 -7.7618 -7.7496 -7.7468 -7.7395 -7.7350 -3.2606 -3.2594 0.5133 0.8390 3.3577 4.3155 4.5259 4.6232 9.4040 10.4035 10.4510 10.6503 11.4003 11.5574 11.8105 11.8763 k = 0.5000-0.0115 0.6042 ( 2392 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7469 -7.7395 -7.7350 -3.2605 -3.2593 0.5135 0.8419 3.3502 4.3150 4.5179 4.6182 9.4382 10.4714 10.5515 10.7390 11.2904 11.5256 11.7256 11.7823 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2604 -3.2592 0.5136 0.8428 3.3477 4.3148 4.5152 4.6165 9.4499 10.4959 10.5921 10.7732 11.2458 11.5163 11.6937 11.7473 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2604 -3.2592 0.5136 0.8428 3.3477 4.3148 4.5152 4.6165 9.4499 10.4959 10.5921 10.7732 11.2458 11.5163 11.6937 11.7473 k = 0.4931 0.0120 0.6124 ( 2398 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9810 -13.9806 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2609 -3.2598 0.5142 0.8429 3.3484 4.3166 4.5088 4.6273 9.4407 10.4684 10.5732 10.7682 11.2674 11.5229 11.7125 11.7692 k = 0.4861 0.0241 0.6124 ( 2380 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9811 -13.9805 -13.9791 -13.9786 -8.2355 -8.2183 -8.2005 -8.1949 -7.7952 -7.7617 -7.7497 -7.7469 -7.7395 -7.7350 -3.2624 -3.2612 0.5156 0.8432 3.3502 4.3209 4.4959 4.6545 9.4116 10.3811 10.5285 10.7671 11.3269 11.5483 11.7605 11.8246 k = 0.4792 0.0361 0.6124 ( 2380 PWs) bands (ev): -16.9613 -16.9595 -16.9590 -16.9588 -14.0011 -13.9978 -13.9812 -13.9805 -13.9792 -13.9786 -8.2354 -8.2182 -8.2005 -8.1949 -7.7951 -7.7618 -7.7496 -7.7468 -7.7395 -7.7350 -3.2646 -3.2635 0.5177 0.8435 3.3525 4.3255 4.4857 4.6913 9.3611 10.2494 10.4750 10.7729 11.4116 11.5894 11.8303 11.9026 k = 0.4722 0.0481 0.6124 ( 2386 PWs) bands (ev): -16.9613 -16.9596 -16.9590 -16.9588 -14.0011 -13.9978 -13.9813 -13.9804 -13.9792 -13.9785 -8.2353 -8.2182 -8.2006 -8.1950 -7.7950 -7.7620 -7.7496 -7.7469 -7.7394 -7.7351 -3.2675 -3.2664 0.5204 0.8437 3.3551 4.3266 4.4850 4.7343 9.2900 10.0941 10.4241 10.7800 11.5109 11.6416 11.9168 11.9964 k = 0.4653 0.0601 0.6124 ( 2394 PWs) bands (ev): -16.9613 -16.9596 -16.9590 -16.9587 -14.0011 -13.9979 -13.9814 -13.9803 -13.9792 -13.9784 -8.2352 -8.2183 -8.2008 -8.1951 -7.7949 -7.7623 -7.7496 -7.7469 -7.7394 -7.7352 -3.2709 -3.2699 0.5234 0.8437 3.3574 4.3214 4.4979 4.7817 9.2011 9.9282 10.3813 10.7850 11.6175 11.7036 12.0153 12.1016 k = 0.4583 0.0722 0.6124 ( 2393 PWs) bands (ev): -16.9613 -16.9597 -16.9589 -16.9587 -14.0011 -13.9979 -13.9815 -13.9803 -13.9792 -13.9783 -8.2351 -8.2182 -8.2009 -8.1951 -7.7946 -7.7625 -7.7495 -7.7469 -7.7394 -7.7353 -3.2746 -3.2736 0.5266 0.8435 3.3592 4.3104 4.5242 4.8324 9.0990 9.7585 10.3474 10.7872 11.7238 11.7781 12.1220 12.2153 k = 0.4514 0.0842 0.6124 ( 2391 PWs) bands (ev): -16.9613 -16.9598 -16.9589 -16.9587 -14.0011 -13.9980 -13.9816 -13.9803 -13.9791 -13.9783 -8.2349 -8.2181 -8.2011 -8.1952 -7.7944 -7.7628 -7.7494 -7.7469 -7.7393 -7.7354 -3.2785 -3.2776 0.5298 0.8430 3.3604 4.2959 4.5612 4.8853 8.9887 9.5894 10.3213 10.7867 11.8180 11.8734 12.2343 12.3352 k = 0.4444 0.0962 0.6124 ( 2391 PWs) bands (ev): -16.9613 -16.9599 -16.9589 -16.9587 -14.0011 -13.9980 -13.9817 -13.9803 -13.9790 -13.9782 -8.2347 -8.2181 -8.2012 -8.1952 -7.7941 -7.7630 -7.7492 -7.7469 -7.7392 -7.7355 -3.2824 -3.2817 0.5330 0.8424 3.3610 4.2800 4.6064 4.9393 8.8749 9.4234 10.3013 10.7840 11.9018 11.9847 12.3502 12.4598 k = 0.4375 0.1083 0.6124 ( 2375 PWs) bands (ev): -16.9613 -16.9600 -16.9589 -16.9587 -14.0011 -13.9981 -13.9818 -13.9803 -13.9790 -13.9781 -8.2345 -8.2179 -8.2013 -8.1952 -7.7937 -7.7632 -7.7491 -7.7469 -7.7390 -7.7355 -3.2864 -3.2857 0.5361 0.8416 3.3610 4.2641 4.6574 4.9933 8.7620 9.2627 10.2857 10.7799 11.9840 12.1002 12.4679 12.5877 k = 0.4306 0.1203 0.6124 ( 2383 PWs) bands (ev): -16.9613 -16.9600 -16.9588 -16.9586 -14.0011 -13.9982 -13.9819 -13.9804 -13.9789 -13.9781 -8.2344 -8.2179 -8.2016 -8.1953 -7.7935 -7.7636 -7.7490 -7.7470 -7.7389 -7.7357 -3.2902 -3.2896 0.5390 0.8406 3.3605 4.2490 4.7125 5.0460 8.6537 9.1091 10.2734 10.7749 12.0660 12.2153 12.5858 12.7180 k = 0.4236 0.1323 0.6124 ( 2379 PWs) bands (ev): -16.9613 -16.9601 -16.9588 -16.9586 -14.0011 -13.9983 -13.9820 -13.9804 -13.9788 -13.9781 -8.2342 -8.2178 -8.2018 -8.1953 -7.7932 -7.7638 -7.7489 -7.7470 -7.7388 -7.7359 -3.2938 -3.2933 0.5416 0.8396 3.3595 4.2351 4.7698 5.0959 8.5532 8.9640 10.2636 10.7696 12.1466 12.3274 12.7023 12.8500 k = 0.4167 0.1443 0.6124 ( 2378 PWs) bands (ev): -16.9612 -16.9602 -16.9588 -16.9586 -14.0011 -13.9983 -13.9820 -13.9804 -13.9787 -13.9780 -8.2340 -8.2177 -8.2020 -8.1954 -7.7930 -7.7641 -7.7488 -7.7470 -7.7386 -7.7360 -3.2971 -3.2966 0.5440 0.8386 3.3584 4.2228 4.8274 5.1415 8.4634 8.8292 10.2557 10.7643 12.2241 12.4346 12.8159 12.9824 k = 0.4097 0.1564 0.6124 ( 2380 PWs) bands (ev): -16.9612 -16.9602 -16.9588 -16.9586 -14.0011 -13.9984 -13.9821 -13.9805 -13.9786 -13.9780 -8.2339 -8.2176 -8.2022 -8.1954 -7.7927 -7.7643 -7.7487 -7.7471 -7.7385 -7.7362 -3.3000 -3.2996 0.5460 0.8376 3.3571 4.2121 4.8831 5.1816 8.3869 8.7064 10.2493 10.7593 12.2959 12.5344 12.9250 13.1138 k = 0.4028 0.1684 0.6124 ( 2376 PWs) bands (ev): -16.9612 -16.9603 -16.9588 -16.9586 -14.0011 -13.9984 -13.9821 -13.9805 -13.9785 -13.9780 -8.2338 -8.2175 -8.2023 -8.1954 -7.7925 -7.7645 -7.7485 -7.7471 -7.7383 -7.7363 -3.3025 -3.3021 0.5477 0.8367 3.3559 4.2033 4.9347 5.2147 8.3257 8.5975 10.2443 10.7550 12.3597 12.6239 13.0280 13.2409 k = 0.3958 0.1804 0.6124 ( 2383 PWs) bands (ev): -16.9612 -16.9603 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9805 -13.9784 -13.9780 -8.2337 -8.2175 -8.2025 -8.1954 -7.7924 -7.7647 -7.7485 -7.7472 -7.7381 -7.7365 -3.3044 -3.3041 0.5491 0.8359 3.3548 4.1963 4.9795 5.2402 8.2813 8.5050 10.2404 10.7515 12.4128 12.6997 13.1228 13.3575 k = 0.3889 0.1925 0.6124 ( 2383 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9805 -13.9784 -13.9780 -8.2336 -8.2175 -8.2026 -8.1954 -7.7922 -7.7649 -7.7484 -7.7473 -7.7380 -7.7366 -3.3059 -3.3055 0.5500 0.8354 3.3539 4.1913 5.0146 5.2578 8.2539 8.4320 10.2377 10.7488 12.4529 12.7578 13.2050 13.4521 k = 0.3819 0.2045 0.6124 ( 2384 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9780 -8.2336 -8.2175 -8.2027 -8.1954 -7.7922 -7.7649 -7.7484 -7.7473 -7.7379 -7.7367 -3.3067 -3.3064 0.5506 0.8350 3.3534 4.1883 5.0372 5.2679 8.2414 8.3832 10.2361 10.7472 12.4778 12.7945 13.2656 13.5092 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.3678 0.2123 0.6006 ( 2382 PWs) bands (ev): -16.9611 -16.9604 -16.9588 -16.9586 -14.0011 -13.9984 -13.9824 -13.9806 -13.9784 -13.9781 -8.2337 -8.2173 -8.2027 -8.1954 -7.7923 -7.7643 -7.7489 -7.7475 -7.7377 -7.7367 -3.3169 -3.3168 0.5630 0.8576 3.3202 4.1670 5.0767 5.3034 8.2559 8.3901 10.4124 10.9596 12.4074 12.6943 13.1697 13.4031 k = 0.3606 0.2082 0.5888 ( 2390 PWs) bands (ev): -16.9611 -16.9604 -16.9589 -16.9586 -14.0011 -13.9983 -13.9825 -13.9806 -13.9785 -13.9781 -8.2339 -8.2171 -8.2027 -8.1954 -7.7924 -7.7638 -7.7494 -7.7477 -7.7377 -7.7367 -3.3286 -3.3285 0.5775 0.8815 3.2936 4.1511 5.1110 5.3383 8.2728 8.4152 10.5813 11.1699 12.3373 12.5855 13.0520 13.2821 k = 0.3534 0.2040 0.5770 ( 2386 PWs) bands (ev): -16.9611 -16.9605 -16.9590 -16.9586 -14.0010 -13.9983 -13.9827 -13.9807 -13.9786 -13.9780 -8.2339 -8.2169 -8.2027 -8.1954 -7.7925 -7.7632 -7.7499 -7.7478 -7.7376 -7.7366 -3.3422 -3.3420 0.5945 0.9066 3.2734 4.1401 5.1477 5.3755 8.2888 8.4404 10.7378 11.3731 12.2774 12.4828 12.9364 13.1634 k = 0.3462 0.1999 0.5653 ( 2382 PWs) bands (ev): -16.9611 -16.9605 -16.9591 -16.9586 -14.0010 -13.9982 -13.9828 -13.9808 -13.9787 -13.9780 -8.2338 -8.2168 -8.2027 -8.1954 -7.7924 -7.7627 -7.7504 -7.7479 -7.7375 -7.7366 -3.3579 -3.3574 0.6143 0.9332 3.2599 4.1344 5.1865 5.4151 8.3039 8.4655 10.8765 11.5617 12.2294 12.3906 12.8230 13.0472 k = 0.3389 0.1957 0.5535 ( 2381 PWs) bands (ev): -16.9610 -16.9605 -16.9591 -16.9586 -14.0010 -13.9982 -13.9830 -13.9809 -13.9787 -13.9780 -8.2337 -8.2167 -8.2027 -8.1955 -7.7922 -7.7622 -7.7508 -7.7481 -7.7375 -7.7366 -3.3756 -3.3749 0.6370 0.9615 3.2531 4.1341 5.2271 5.4567 8.3176 8.4903 10.9917 11.7203 12.1935 12.3185 12.7124 12.9338 k = 0.3317 0.1915 0.5417 ( 2381 PWs) bands (ev): -16.9610 -16.9606 -16.9592 -16.9586 -14.0010 -13.9982 -13.9832 -13.9810 -13.9788 -13.9780 -8.2335 -8.2165 -8.2026 -8.1956 -7.7920 -7.7618 -7.7513 -7.7482 -7.7375 -7.7366 -3.3954 -3.3945 0.6630 0.9917 3.2531 4.1395 5.2694 5.5004 8.3298 8.5145 11.0788 11.8205 12.1677 12.2857 12.6049 12.8229 k = 0.3245 0.1874 0.5299 ( 2385 PWs) bands (ev): -16.9610 -16.9606 -16.9593 -16.9586 -14.0010 -13.9982 -13.9833 -13.9812 -13.9788 -13.9779 -8.2333 -8.2164 -8.2026 -8.1959 -7.7918 -7.7614 -7.7517 -7.7483 -7.7376 -7.7366 -3.4174 -3.4162 0.6923 1.0242 3.2597 4.1505 5.3130 5.5459 8.3402 8.5379 11.1363 11.8381 12.1466 12.3022 12.5015 12.7144 k = 0.3173 0.1832 0.5182 ( 2389 PWs) bands (ev): -16.9610 -16.9607 -16.9594 -16.9586 -14.0010 -13.9982 -13.9835 -13.9813 -13.9788 -13.9779 -8.2330 -8.2164 -8.2026 -8.1961 -7.7914 -7.7611 -7.7521 -7.7484 -7.7377 -7.7367 -3.4415 -3.4400 0.7253 1.0592 3.2728 4.1671 5.3578 5.5931 8.3484 8.5600 11.1668 11.7949 12.1228 12.3270 12.4077 12.6076 k = 0.3101 0.1790 0.5064 ( 2389 PWs) bands (ev): -16.9610 -16.9607 -16.9595 -16.9586 -14.0010 -13.9982 -13.9837 -13.9815 -13.9788 -13.9779 -8.2327 -8.2163 -8.2026 -8.1964 -7.7910 -7.7609 -7.7525 -7.7485 -7.7378 -7.7367 -3.4678 -3.4661 0.7620 1.0969 3.2922 4.1893 5.4037 5.6420 8.3544 8.5807 11.1753 11.7254 12.0904 12.2840 12.3593 12.5020 k = 0.3029 0.1749 0.4946 ( 2385 PWs) bands (ev): -16.9610 -16.9608 -16.9596 -16.9587 -14.0011 -13.9983 -13.9838 -13.9816 -13.9789 -13.9779 -8.2322 -8.2162 -8.2026 -8.1967 -7.7905 -7.7606 -7.7528 -7.7486 -7.7379 -7.7367 -3.4962 -3.4942 0.8027 1.1376 3.3177 4.2171 5.4505 5.6922 8.3578 8.5995 11.1677 11.6464 12.0472 12.1962 12.3247 12.3971 k = 0.2957 0.1707 0.4828 ( 2383 PWs) bands (ev): -16.9610 -16.9609 -16.9597 -16.9587 -14.0011 -13.9984 -13.9839 -13.9818 -13.9789 -13.9779 -8.2317 -8.2161 -8.2026 -8.1970 -7.7899 -7.7604 -7.7530 -7.7486 -7.7380 -7.7368 -3.5266 -3.5244 0.8474 1.1815 3.3491 4.2503 5.4980 5.7439 8.3584 8.6161 11.1490 11.5643 11.9950 12.1072 12.2686 12.2928 k = 0.2885 0.1665 0.4711 ( 2373 PWs) bands (ev): -16.9610 -16.9609 -16.9597 -16.9587 -14.0011 -13.9985 -13.9840 -13.9820 -13.9789 -13.9779 -8.2312 -8.2159 -8.2025 -8.1974 -7.7893 -7.7603 -7.7531 -7.7486 -7.7382 -7.7368 -3.5590 -3.5565 0.8963 1.2288 3.3862 4.2888 5.5460 5.7967 8.3561 8.6303 11.1227 11.4818 11.9370 12.0211 12.1894 12.1973 k = 0.2812 0.1624 0.4593 ( 2389 PWs) bands (ev): -16.9610 -16.9610 -16.9598 -16.9588 -14.0012 -13.9986 -13.9842 -13.9821 -13.9789 -13.9779 -8.2307 -8.2159 -8.2026 -8.1979 -7.7887 -7.7604 -7.7533 -7.7487 -7.7385 -7.7369 -3.5932 -3.5905 0.9495 1.2797 3.4285 4.3324 5.5944 5.8507 8.3508 8.6417 11.0907 11.3999 11.8764 11.9380 12.0876 12.1184 k = 0.2740 0.1582 0.4475 ( 2389 PWs) bands (ev): -16.9611 -16.9610 -16.9599 -16.9589 -14.0013 -13.9988 -13.9843 -13.9823 -13.9790 -13.9779 -8.2301 -8.2158 -8.2026 -8.1983 -7.7880 -7.7605 -7.7534 -7.7488 -7.7387 -7.7370 -3.6291 -3.6263 1.0070 1.3344 3.4759 4.3810 5.6430 5.9056 8.3425 8.6499 11.0542 11.3193 11.8156 11.8572 11.9890 12.0378 k = 0.2668 0.1541 0.4357 ( 2389 PWs) bands (ev): -16.9611 -16.9610 -16.9600 -16.9589 -14.0014 -13.9989 -13.9844 -13.9825 -13.9790 -13.9779 -8.2294 -8.2156 -8.2026 -8.1988 -7.7872 -7.7606 -7.7533 -7.7488 -7.7390 -7.7371 -3.6666 -3.6636 1.0689 1.3930 3.5280 4.4343 5.6917 5.9613 8.3312 8.6549 11.0136 11.2400 11.7547 11.7772 11.8963 11.9600 k = 0.2596 0.1499 0.4240 ( 2391 PWs) bands (ev): -16.9612 -16.9611 -16.9601 -16.9590 -14.0014 -13.9991 -13.9844 -13.9826 -13.9791 -13.9780 -8.2287 -8.2155 -8.2026 -8.1993 -7.7864 -7.7608 -7.7533 -7.7488 -7.7392 -7.7372 -3.7055 -3.7024 1.1351 1.4554 3.5846 4.4922 5.7402 6.0177 8.3170 8.6563 10.9687 11.1621 11.6902 11.6964 11.8156 11.8889 k = 0.2524 0.1457 0.4122 ( 2395 PWs) bands (ev): -16.9613 -16.9611 -16.9601 -16.9591 -14.0015 -13.9993 -13.9845 -13.9828 -13.9792 -13.9781 -8.2280 -8.2155 -8.2026 -8.1998 -7.7856 -7.7610 -7.7531 -7.7489 -7.7395 -7.7374 -3.7456 -3.7425 1.2057 1.5219 3.6454 4.5545 5.7884 6.0747 8.3000 8.6540 10.9196 11.0856 11.6132 11.6163 11.7541 11.8271 k = 0.2452 0.1416 0.4004 ( 2391 PWs) bands (ev): -16.9613 -16.9612 -16.9602 -16.9592 -14.0016 -13.9995 -13.9846 -13.9829 -13.9793 -13.9782 -8.2272 -8.2153 -8.2027 -8.2003 -7.7847 -7.7612 -7.7530 -7.7488 -7.7398 -7.7375 -3.7868 -3.7836 1.2806 1.5925 3.7101 4.6209 5.8361 6.1322 8.2805 8.6480 10.8664 11.0105 11.5275 11.5328 11.7131 11.7755 k = 0.2380 0.1374 0.3886 ( 2391 PWs) bands (ev): -16.9614 -16.9612 -16.9603 -16.9593 -14.0018 -13.9997 -13.9846 -13.9830 -13.9794 -13.9783 -8.2263 -8.2152 -8.2027 -8.2008 -7.7838 -7.7615 -7.7528 -7.7488 -7.7401 -7.7376 -3.8289 -3.8257 1.3598 1.6670 3.7785 4.6912 5.8831 6.1900 8.2586 8.6383 10.8093 10.9368 11.4401 11.4446 11.6877 11.7335 k = 0.2308 0.1332 0.3768 ( 2391 PWs) bands (ev): -16.9615 -16.9613 -16.9604 -16.9594 -14.0019 -13.9999 -13.9846 -13.9832 -13.9795 -13.9784 -8.2255 -8.2151 -8.2027 -8.2013 -7.7829 -7.7618 -7.7525 -7.7488 -7.7404 -7.7377 -3.8717 -3.8685 1.4433 1.7455 3.8501 4.7652 5.9293 6.2480 8.2348 8.6249 10.7490 10.8647 11.3520 11.3554 11.6738 11.6998 k = 0.2236 0.1291 0.3651 ( 2399 PWs) bands (ev): -16.9615 -16.9614 -16.9604 -16.9595 -14.0020 -14.0001 -13.9847 -13.9833 -13.9796 -13.9785 -8.2247 -8.2150 -8.2028 -8.2019 -7.7820 -7.7622 -7.7523 -7.7488 -7.7407 -7.7379 -3.9150 -3.9119 1.5308 1.8280 3.9249 4.8426 5.9745 6.3061 8.2093 8.6080 10.6862 10.7942 11.2640 11.2670 11.6688 11.6731 k = 0.2163 0.1249 0.3533 ( 2403 PWs) bands (ev): -16.9616 -16.9614 -16.9605 -16.9596 -14.0021 -14.0004 -13.9847 -13.9834 -13.9798 -13.9787 -8.2238 -8.2149 -8.2029 -8.2024 -7.7811 -7.7625 -7.7521 -7.7488 -7.7411 -7.7381 -3.9586 -3.9556 1.6225 1.9144 4.0024 4.9231 6.0186 6.3642 8.1825 8.5878 10.6217 10.7255 11.1770 11.1802 11.6519 11.6704 k = 0.2091 0.1207 0.3415 ( 2399 PWs) bands (ev): -16.9617 -16.9615 -16.9606 -16.9597 -14.0022 -14.0006 -13.9847 -13.9835 -13.9799 -13.9788 -8.2229 -8.2147 -8.2029 -8.2029 -7.7801 -7.7628 -7.7518 -7.7487 -7.7413 -7.7382 -4.0024 -3.9995 1.7181 2.0045 4.0824 5.0063 6.0615 6.4221 8.1547 8.5645 10.5564 10.6588 11.0914 11.0955 11.6345 11.6770 k = 0.2019 0.1166 0.3297 ( 2401 PWs) bands (ev): -16.9617 -16.9616 -16.9607 -16.9598 -14.0024 -14.0008 -13.9847 -13.9836 -13.9801 -13.9790 -8.2220 -8.2145 -8.2034 -8.2030 -7.7792 -7.7632 -7.7515 -7.7486 -7.7417 -7.7384 -4.0462 -4.0434 1.8175 2.0983 4.1646 5.0919 6.1032 6.4798 8.1262 8.5384 10.4908 10.5941 11.0075 11.0133 11.6193 11.6865 k = 0.1947 0.1124 0.3180 ( 2401 PWs) bands (ev): -16.9618 -16.9617 -16.9608 -16.9600 -14.0025 -14.0011 -13.9847 -13.9837 -13.9802 -13.9792 -8.2211 -8.2144 -8.2039 -8.2031 -7.7782 -7.7635 -7.7512 -7.7485 -7.7420 -7.7386 -4.0898 -4.0871 1.9207 2.1956 4.2488 5.1793 6.1437 6.5372 8.0976 8.5098 10.4255 10.5316 10.9258 10.9337 11.6046 11.6970 k = 0.1875 0.1083 0.3062 ( 2395 PWs) bands (ev): -16.9619 -16.9617 -16.9608 -16.9601 -14.0026 -14.0013 -13.9847 -13.9838 -13.9804 -13.9794 -8.2201 -8.2142 -8.2044 -8.2032 -7.7773 -7.7637 -7.7509 -7.7484 -7.7422 -7.7387 -4.1330 -4.1305 2.0274 2.2963 4.3346 5.2682 6.1830 6.5943 8.0690 8.4790 10.3612 10.4715 10.8463 10.8569 11.5885 11.7068 k = 0.1803 0.1041 0.2944 ( 2395 PWs) bands (ev): -16.9619 -16.9618 -16.9609 -16.9603 -14.0028 -14.0016 -13.9847 -13.9839 -13.9806 -13.9796 -8.2192 -8.2140 -8.2048 -8.2033 -7.7763 -7.7640 -7.7506 -7.7483 -7.7425 -7.7389 -4.1758 -4.1734 2.1377 2.4002 4.4217 5.3576 6.2214 6.6508 8.0407 8.4464 10.2981 10.4139 10.7692 10.7829 11.5691 11.7135 k = 0.1731 0.0999 0.2826 ( 2391 PWs) bands (ev): -16.9620 -16.9619 -16.9610 -16.9604 -14.0029 -14.0018 -13.9847 -13.9840 -13.9808 -13.9798 -8.2183 -8.2138 -8.2052 -8.2034 -7.7754 -7.7643 -7.7502 -7.7481 -7.7428 -7.7391 -4.2179 -4.2157 2.2512 2.5072 4.5098 5.4469 6.2594 6.7068 8.0131 8.4121 10.2366 10.3590 10.6946 10.7118 11.5445 11.7151 k = 0.1659 0.0958 0.2709 ( 2403 PWs) bands (ev): -16.9620 -16.9620 -16.9611 -16.9605 -14.0031 -14.0021 -13.9847 -13.9840 -13.9810 -13.9801 -8.2175 -8.2136 -8.2057 -8.2035 -7.7746 -7.7646 -7.7500 -7.7480 -7.7431 -7.7393 -4.2592 -4.2573 2.3680 2.6171 4.5985 5.5347 6.2976 6.7623 7.9865 8.3765 10.1771 10.3067 10.6227 10.6437 11.5128 11.7094 k = 0.1587 0.0916 0.2591 ( 2403 PWs) bands (ev): -16.9621 -16.9620 -16.9612 -16.9607 -14.0032 -14.0023 -13.9846 -13.9841 -13.9812 -13.9803 -8.2167 -8.2134 -8.2061 -8.2037 -7.7738 -7.7648 -7.7497 -7.7478 -7.7433 -7.7395 -4.2997 -4.2979 2.4877 2.7296 4.6875 5.6197 6.3371 6.8172 7.9610 8.3399 10.1198 10.2571 10.5534 10.5786 11.4724 11.6940 k = 0.1514 0.0874 0.2473 ( 2407 PWs) bands (ev): -16.9621 -16.9621 -16.9613 -16.9608 -14.0034 -14.0026 -13.9846 -13.9841 -13.9814 -13.9805 -8.2158 -8.2132 -8.2065 -8.2038 -7.7730 -7.7651 -7.7494 -7.7477 -7.7436 -7.7397 -4.3391 -4.3375 2.6102 2.8446 4.7762 5.7001 6.3793 6.8714 7.9368 8.3024 10.0648 10.2105 10.4869 10.5166 11.4220 11.6671 k = 0.1442 0.0833 0.2355 ( 2411 PWs) bands (ev): -16.9622 -16.9622 -16.9614 -16.9610 -14.0035 -14.0028 -13.9846 -13.9842 -13.9817 -13.9808 -8.2151 -8.2130 -8.2069 -8.2040 -7.7723 -7.7653 -7.7491 -7.7475 -7.7438 -7.7400 -4.3774 -4.3759 2.7354 2.9618 4.8644 5.7737 6.4258 6.9250 7.9140 8.2643 10.0125 10.1667 10.4232 10.4577 11.3611 11.6271 k = 0.1370 0.0791 0.2238 ( 2407 PWs) bands (ev): -16.9622 -16.9622 -16.9615 -16.9611 -14.0036 -14.0030 -13.9846 -13.9842 -13.9819 -13.9810 -8.2143 -8.2127 -8.2071 -8.2041 -7.7716 -7.7655 -7.7487 -7.7473 -7.7440 -7.7402 -4.4144 -4.4131 2.8630 3.0809 4.9516 5.8382 6.4784 6.9780 7.8928 8.2258 9.9629 10.1259 10.3623 10.4020 11.2894 11.5729 k = 0.1298 0.0749 0.2120 ( 2401 PWs) bands (ev): -16.9623 -16.9623 -16.9616 -16.9613 -14.0038 -14.0032 -13.9845 -13.9843 -13.9821 -13.9813 -8.2135 -8.2124 -8.2074 -8.2043 -7.7709 -7.7656 -7.7483 -7.7470 -7.7442 -7.7404 -4.4500 -4.4489 2.9928 3.2017 5.0371 5.8917 6.5387 7.0303 7.8731 8.1870 9.9162 10.0880 10.3043 10.3494 11.2077 11.5043 k = 0.1226 0.0708 0.2002 ( 2401 PWs) bands (ev): -16.9623 -16.9623 -16.9617 -16.9614 -14.0039 -14.0035 -13.9845 -13.9843 -13.9823 -13.9815 -8.2128 -8.2121 -8.2076 -8.2044 -7.7703 -7.7658 -7.7480 -7.7468 -7.7443 -7.7406 -4.4842 -4.4833 3.1245 3.3239 5.1205 5.9331 6.6073 7.0819 7.8551 8.1481 9.8726 10.0529 10.2494 10.3000 11.1171 11.4219 k = 0.1154 0.0666 0.1884 ( 2397 PWs) bands (ev): -16.9624 -16.9624 -16.9618 -16.9616 -14.0041 -14.0037 -13.9845 -13.9843 -13.9825 -13.9818 -8.2121 -8.2119 -8.2078 -8.2046 -7.7697 -7.7659 -7.7476 -7.7465 -7.7444 -7.7408 -4.5169 -4.5161 3.2578 3.4471 5.2011 5.9622 6.6839 7.1329 7.8386 8.1092 9.8322 10.0205 10.1975 10.2538 11.0192 11.3271 k = 0.1082 0.0625 0.1766 ( 2397 PWs) bands (ev): -16.9624 -16.9624 -16.9619 -16.9617 -14.0042 -14.0039 -13.9844 -13.9843 -13.9827 -13.9820 -8.2116 -8.2115 -8.2080 -8.2048 -7.7691 -7.7660 -7.7473 -7.7463 -7.7445 -7.7410 -4.5480 -4.5473 3.3926 3.5710 5.2783 5.9799 6.7671 7.1833 7.8236 8.0704 9.7952 9.9904 10.1490 10.2108 10.9162 11.2217 k = 0.1010 0.0583 0.1649 ( 2409 PWs) bands (ev): -16.9625 -16.9625 -16.9620 -16.9618 -14.0043 -14.0041 -13.9844 -13.9844 -13.9829 -13.9823 -8.2114 -8.2110 -8.2082 -8.2050 -7.7687 -7.7662 -7.7471 -7.7461 -7.7447 -7.7413 -4.5774 -4.5768 3.5283 3.6952 5.3513 5.9873 6.8552 7.2329 7.8100 8.0320 9.7616 9.9621 10.1042 10.1710 10.8101 11.1080 k = 0.0938 0.0541 0.1531 ( 2403 PWs) bands (ev): -16.9625 -16.9625 -16.9621 -16.9619 -14.0045 -14.0042 -13.9844 -13.9844 -13.9831 -13.9825 -8.2111 -8.2104 -8.2083 -8.2052 -7.7683 -7.7662 -7.7467 -7.7458 -7.7447 -7.7415 -4.6051 -4.6046 3.6646 3.8192 5.4194 5.9858 6.9463 7.2816 7.7976 7.9941 9.7316 9.9347 10.0639 10.1344 10.7033 10.9885 k = 0.0865 0.0500 0.1413 ( 2397 PWs) bands (ev): -16.9626 -16.9625 -16.9622 -16.9621 -14.0046 -14.0044 -13.9844 -13.9844 -13.9833 -13.9827 -8.2108 -8.2099 -8.2083 -8.2054 -7.7679 -7.7662 -7.7464 -7.7455 -7.7448 -7.7417 -4.6309 -4.6305 3.8010 3.9427 5.4816 5.9764 7.0385 7.3295 7.7864 7.9570 9.7052 9.9068 10.0292 10.1010 10.5980 10.8657 k = 0.0793 0.0458 0.1295 ( 2393 PWs) bands (ev): -16.9626 -16.9626 -16.9623 -16.9622 -14.0047 -14.0046 -13.9844 -13.9844 -13.9835 -13.9829 -8.2106 -8.2095 -8.2084 -8.2056 -7.7675 -7.7662 -7.7461 -7.7453 -7.7448 -7.7419 -4.6549 -4.6546 3.9371 4.0650 5.5370 5.9601 7.1301 7.3764 7.7762 7.9210 9.6826 9.8772 10.0009 10.0709 10.4964 10.7419 k = 0.0721 0.0416 0.1178 ( 2387 PWs) bands (ev): -16.9627 -16.9626 -16.9623 -16.9623 -14.0048 -14.0047 -13.9844 -13.9843 -13.9836 -13.9831 -8.2102 -8.2091 -8.2084 -8.2058 -7.7672 -7.7662 -7.7458 -7.7450 -7.7447 -7.7421 -4.6769 -4.6767 4.0722 4.1856 5.5848 5.9377 7.2195 7.4219 7.7669 7.8863 9.6636 9.8449 9.9795 10.0440 10.4007 10.6196 k = 0.0649 0.0375 0.1060 ( 2393 PWs) bands (ev): -16.9627 -16.9626 -16.9624 -16.9624 -14.0049 -14.0048 -13.9844 -13.9843 -13.9838 -13.9833 -8.2100 -8.2088 -8.2084 -8.2061 -7.7670 -7.7663 -7.7456 -7.7449 -7.7448 -7.7423 -4.6970 -4.6968 4.2055 4.3039 5.6239 5.9098 7.3051 7.4660 7.7582 7.8535 9.6482 9.8102 9.9644 10.0204 10.3125 10.5011 k = 0.0577 0.0333 0.0942 ( 2393 PWs) bands (ev): -16.9627 -16.9627 -16.9625 -16.9624 -14.0050 -14.0050 -13.9844 -13.9843 -13.9839 -13.9835 -8.2098 -8.2085 -8.2084 -8.2063 -7.7668 -7.7663 -7.7453 -7.7447 -7.7447 -7.7425 -4.7151 -4.7150 4.3362 4.4191 5.6534 5.8771 7.3854 7.5082 7.7502 7.8232 9.6361 9.7739 9.9546 10.0001 10.2334 10.3888 k = 0.0505 0.0291 0.0824 ( 2405 PWs) bands (ev): -16.9627 -16.9627 -16.9626 -16.9625 -14.0051 -14.0051 -13.9844 -13.9843 -13.9840 -13.9837 -8.2096 -8.2085 -8.2084 -8.2065 -7.7667 -7.7663 -7.7451 -7.7448 -7.7446 -7.7428 -4.7311 -4.7310 4.4632 4.5305 5.6727 5.8400 7.4591 7.5481 7.7426 7.7957 9.6268 9.7371 9.9487 9.9830 10.1642 10.2848 k = 0.0433 0.0250 0.0707 ( 2409 PWs) bands (ev): -16.9628 -16.9627 -16.9626 -16.9626 -14.0052 -14.0052 -13.9843 -13.9843 -13.9841 -13.9838 -8.2093 -8.2084 -8.2082 -8.2068 -7.7665 -7.7663 -7.7450 -7.7448 -7.7445 -7.7431 -4.7451 -4.7450 4.5852 4.6369 5.6812 5.7994 7.5249 7.5853 7.7355 7.7716 9.6196 9.7012 9.9456 9.9691 10.1052 10.1916 k = 0.0361 0.0208 0.0589 ( 2415 PWs) bands (ev): -16.9628 -16.9627 -16.9627 -16.9627 -14.0053 -14.0052 -13.9843 -13.9843 -13.9842 -13.9839 -8.2091 -8.2084 -8.2081 -8.2070 -7.7665 -7.7663 -7.7448 -7.7447 -7.7443 -7.7433 -4.7569 -4.7569 4.7002 4.7370 5.6791 5.7563 7.5815 7.6192 7.7289 7.7514 9.6134 9.6679 9.9443 9.9584 10.0562 10.1114 k = 0.0288 0.0167 0.0471 ( 2417 PWs) bands (ev): -16.9628 -16.9628 -16.9627 -16.9627 -14.0053 -14.0053 -13.9843 -13.9843 -13.9842 -13.9840 -8.2089 -8.2083 -8.2080 -8.2072 -7.7664 -7.7663 -7.7447 -7.7446 -7.7443 -7.7435 -4.7667 -4.7667 4.8057 4.8291 5.6672 5.7121 7.6282 7.6490 7.7229 7.7353 9.6074 9.6388 9.9439 9.9507 10.0166 10.0462 k = 0.0216 0.0125 0.0353 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9627 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9841 -8.2087 -8.2083 -8.2080 -8.2074 -7.7664 -7.7663 -7.7446 -7.7445 -7.7442 -7.7437 -4.7743 -4.7743 4.8981 4.9104 5.6479 5.6695 7.6643 7.6739 7.7176 7.7233 9.6008 9.6153 9.9439 9.9457 9.9856 9.9973 k = 0.0144 0.0083 0.0236 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9842 -8.2085 -8.2082 -8.2080 -8.2077 -7.7663 -7.7663 -7.7445 -7.7443 -7.7442 -7.7439 -4.7797 -4.7797 4.9723 4.9767 5.6253 5.6325 7.6897 7.6930 7.7133 7.7153 9.5939 9.5985 9.9431 9.9436 9.9628 9.9648 k = 0.0072 0.0042 0.0118 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2083 -8.2081 -8.2080 -8.2079 -7.7663 -7.7663 -7.7444 -7.7443 -7.7442 -7.7441 -4.7830 -4.7830 5.0212 5.0218 5.6058 5.6068 7.7045 7.7052 7.7104 7.7108 9.5882 9.5888 9.9422 9.9431 9.9473 9.9482 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2081 -8.2081 -8.2081 -8.2081 -7.7663 -7.7663 -7.7442 -7.7442 -7.7442 -7.7442 -4.7841 -4.7841 5.0382 5.0382 5.5977 5.5977 7.7094 7.7094 7.7094 7.7094 9.5858 9.5858 9.9424 9.9424 9.9424 9.9424 k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2081 -8.2081 -8.2081 -8.2081 -7.7663 -7.7663 -7.7442 -7.7442 -7.7442 -7.7442 -4.7841 -4.7841 5.0382 5.0382 5.5977 5.5977 7.7094 7.7094 7.7094 7.7094 9.5858 9.5858 9.9424 9.9424 9.9424 9.9424 k = 0.0116 0.0067 0.0047 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9843 -8.2083 -8.2081 -8.2081 -8.2079 -7.7663 -7.7663 -7.7444 -7.7442 -7.7442 -7.7440 -4.7830 -4.7830 5.0219 5.0219 5.6061 5.6061 7.7064 7.7069 7.7089 7.7089 9.5885 9.5885 9.9442 9.9442 9.9450 9.9471 k = 0.0233 0.0134 0.0095 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9628 -16.9628 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9842 -8.2085 -8.2081 -8.2081 -8.2076 -7.7663 -7.7663 -7.7445 -7.7443 -7.7443 -7.7439 -4.7798 -4.7798 4.9759 4.9759 5.6283 5.6283 7.6978 7.6988 7.7075 7.7075 9.5963 9.5963 9.9496 9.9496 9.9546 9.9588 k = 0.0349 0.0201 0.0142 ( 2421 PWs) bands (ev): -16.9628 -16.9628 -16.9627 -16.9627 -14.0054 -14.0054 -13.9843 -13.9843 -13.9843 -13.9841 -8.2087 -8.2082 -8.2082 -8.2074 -7.7663 -7.7663 -7.7446 -7.7443 -7.7443 -7.7437 -4.7745 -4.7745 4.9068 4.9068 5.6582 5.6582 7.6840 7.6855 7.7048 7.7048 9.6093 9.6093 9.9594 9.9594 9.9710 9.9773 k = 0.0465 0.0269 0.0190 ( 2418 PWs) bands (ev): -16.9628 -16.9628 -16.9627 -16.9627 -14.0053 -14.0053 -13.9843 -13.9843 -13.9842 -13.9840 -8.2089 -8.2082 -8.2082 -8.2072 -7.7664 -7.7664 -7.7447 -7.7444 -7.7444 -7.7435 -4.7671 -4.7671 4.8208 4.8208 5.6900 5.6900 7.6652 7.6672 7.7005 7.7005 9.6272 9.6272 9.9745 9.9745 9.9938 10.0022 k = 0.0581 0.0336 0.0237 ( 2418 PWs) bands (ev): -16.9628 -16.9627 -16.9627 -16.9627 -14.0053 -14.0053 -13.9843 -13.9843 -13.9842 -13.9839 -8.2090 -8.2083 -8.2083 -8.2070 -7.7664 -7.7664 -7.7448 -7.7446 -7.7446 -7.7433 -4.7576 -4.7576 4.7225 4.7225 5.7199 5.7199 7.6418 7.6443 7.6942 7.6942 9.6495 9.6495 9.9960 9.9960 10.0226 10.0331 k = 0.0698 0.0403 0.0285 ( 2409 PWs) bands (ev): -16.9628 -16.9627 -16.9626 -16.9626 -14.0052 -14.0052 -13.9843 -13.9843 -13.9841 -13.9838 -8.2092 -8.2084 -8.2084 -8.2068 -7.7664 -7.7664 -7.7448 -7.7447 -7.7447 -7.7430 -4.7460 -4.7460 4.6147 4.6147 5.7458 5.7458 7.6144 7.6174 7.6853 7.6853 9.6761 9.6761 10.0251 10.0251 10.0567 10.0692 k = 0.0814 0.0470 0.0332 ( 2397 PWs) bands (ev): -16.9627 -16.9627 -16.9625 -16.9625 -14.0051 -14.0051 -13.9844 -13.9844 -13.9840 -13.9836 -8.2093 -8.2084 -8.2084 -8.2065 -7.7664 -7.7664 -7.7449 -7.7449 -7.7448 -7.7427 -4.7324 -4.7324 4.4996 4.4996 5.7667 5.7667 7.5834 7.5868 7.6735 7.6735 9.7065 9.7065 10.0627 10.0627 10.0955 10.1101 k = 0.0930 0.0537 0.0380 ( 2391 PWs) bands (ev): -16.9627 -16.9627 -16.9625 -16.9625 -14.0050 -14.0050 -13.9844 -13.9844 -13.9839 -13.9835 -8.2094 -8.2086 -8.2086 -8.2063 -7.7665 -7.7665 -7.7451 -7.7451 -7.7447 -7.7424 -4.7168 -4.7168 4.3788 4.3788 5.7820 5.7820 7.5493 7.5532 7.6584 7.6584 9.7404 9.7404 10.1094 10.1094 10.1382 10.1548 k = 0.1047 0.0604 0.0427 ( 2391 PWs) bands (ev): -16.9627 -16.9626 -16.9624 -16.9624 -14.0049 -14.0049 -13.9844 -13.9844 -13.9837 -13.9833 -8.2096 -8.2087 -8.2087 -8.2061 -7.7666 -7.7666 -7.7453 -7.7453 -7.7447 -7.7422 -4.6992 -4.6992 4.2533 4.2533 5.7919 5.7919 7.5127 7.5170 7.6399 7.6399 9.7775 9.7775 10.1657 10.1657 10.1841 10.2028 k = 0.1163 0.0671 0.0475 ( 2391 PWs) bands (ev): -16.9627 -16.9626 -16.9623 -16.9623 -14.0048 -14.0048 -13.9844 -13.9844 -13.9836 -13.9831 -8.2097 -8.2089 -8.2089 -8.2060 -7.7667 -7.7667 -7.7456 -7.7456 -7.7447 -7.7419 -4.6796 -4.6796 4.1243 4.1243 5.7964 5.7964 7.4740 7.4787 7.6179 7.6179 9.8173 9.8173 10.2315 10.2315 10.2326 10.2532 k = 0.1279 0.0738 0.0522 ( 2385 PWs) bands (ev): -16.9627 -16.9626 -16.9622 -16.9622 -14.0046 -14.0046 -13.9845 -13.9845 -13.9834 -13.9829 -8.2098 -8.2091 -8.2091 -8.2057 -7.7668 -7.7668 -7.7458 -7.7458 -7.7447 -7.7416 -4.6582 -4.6582 3.9923 3.9923 5.7961 5.7961 7.4337 7.4388 7.5926 7.5926 9.8596 9.8596 10.2828 10.3054 10.3068 10.3068 k = 0.1395 0.0806 0.0570 ( 2391 PWs) bands (ev): -16.9626 -16.9625 -16.9621 -16.9621 -14.0045 -14.0045 -13.9845 -13.9845 -13.9832 -13.9827 -8.2099 -8.2094 -8.2094 -8.2056 -7.7670 -7.7670 -7.7461 -7.7461 -7.7446 -7.7414 -4.6348 -4.6348 3.8582 3.8582 5.7914 5.7914 7.3921 7.3976 7.5642 7.5642 9.9038 9.9038 10.3342 10.3586 10.3913 10.3913 k = 0.1512 0.0873 0.0617 ( 2391 PWs) bands (ev): -16.9626 -16.9625 -16.9620 -16.9620 -14.0044 -14.0044 -13.9845 -13.9845 -13.9830 -13.9824 -8.2100 -8.2097 -8.2097 -8.2054 -7.7671 -7.7671 -7.7464 -7.7464 -7.7446 -7.7411 -4.6097 -4.6097 3.7225 3.7225 5.7828 5.7828 7.3498 7.3556 7.5331 7.5331 9.9495 9.9495 10.3859 10.4121 10.4844 10.4844 k = 0.1628 0.0940 0.0665 ( 2397 PWs) bands (ev): -16.9626 -16.9625 -16.9619 -16.9619 -14.0042 -14.0042 -13.9846 -13.9846 -13.9828 -13.9822 -8.2101 -8.2100 -8.2100 -8.2053 -7.7672 -7.7672 -7.7468 -7.7468 -7.7445 -7.7409 -4.5829 -4.5829 3.5858 3.5858 5.7708 5.7708 7.3070 7.3131 7.4996 7.4996 9.9961 9.9961 10.4374 10.4653 10.5857 10.5857 k = 0.1744 0.1007 0.0712 ( 2391 PWs) bands (ev): -16.9625 -16.9624 -16.9618 -16.9618 -14.0041 -14.0041 -13.9846 -13.9846 -13.9826 -13.9819 -8.2102 -8.2102 -8.2102 -8.2051 -7.7673 -7.7673 -7.7471 -7.7471 -7.7444 -7.7406 -4.5544 -4.5544 3.4487 3.4487 5.7559 5.7559 7.2640 7.2703 7.4644 7.4644 10.0432 10.0432 10.4881 10.5175 10.6946 10.6946 k = 0.1860 0.1074 0.0760 ( 2409 PWs) bands (ev): -16.9625 -16.9624 -16.9617 -16.9617 -14.0039 -14.0039 -13.9846 -13.9846 -13.9823 -13.9817 -8.2106 -8.2106 -8.2103 -8.2051 -7.7676 -7.7676 -7.7475 -7.7475 -7.7444 -7.7405 -4.5243 -4.5243 3.3114 3.3114 5.7386 5.7386 7.2211 7.2276 7.4276 7.4276 10.0901 10.0901 10.5373 10.5681 10.8107 10.8107 k = 0.1977 0.1141 0.0807 ( 2409 PWs) bands (ev): -16.9625 -16.9623 -16.9615 -16.9615 -14.0037 -14.0037 -13.9847 -13.9847 -13.9821 -13.9814 -8.2109 -8.2109 -8.2103 -8.2050 -7.7677 -7.7677 -7.7479 -7.7479 -7.7443 -7.7403 -4.4927 -4.4927 3.1745 3.1745 5.7194 5.7194 7.1785 7.1852 7.3899 7.3899 10.1365 10.1365 10.5846 10.6165 10.9333 10.9333 k = 0.2093 0.1208 0.0854 ( 2409 PWs) bands (ev): -16.9624 -16.9623 -16.9614 -16.9614 -14.0036 -14.0036 -13.9847 -13.9847 -13.9818 -13.9811 -8.2112 -8.2112 -8.2104 -8.2049 -7.7679 -7.7679 -7.7482 -7.7482 -7.7441 -7.7401 -4.4597 -4.4597 3.0384 3.0384 5.6986 5.6986 7.1364 7.1433 7.3517 7.3517 10.1817 10.1817 10.6295 10.6624 11.0620 11.0620 k = 0.2209 0.1276 0.0902 ( 2406 PWs) bands (ev): -16.9624 -16.9623 -16.9613 -16.9613 -14.0034 -14.0034 -13.9848 -13.9848 -13.9816 -13.9809 -8.2115 -8.2115 -8.2104 -8.2048 -7.7680 -7.7680 -7.7486 -7.7486 -7.7440 -7.7398 -4.4254 -4.4254 2.9034 2.9034 5.6766 5.6766 7.0951 7.1020 7.3131 7.3131 10.2255 10.2255 10.6715 10.7051 11.1963 11.1963 k = 0.2326 0.1343 0.0949 ( 2406 PWs) bands (ev): -16.9623 -16.9622 -16.9612 -16.9612 -14.0032 -14.0032 -13.9848 -13.9848 -13.9813 -13.9806 -8.2118 -8.2118 -8.2104 -8.2048 -7.7682 -7.7682 -7.7489 -7.7489 -7.7438 -7.7396 -4.3900 -4.3900 2.7700 2.7700 5.6538 5.6538 7.0546 7.0616 7.2747 7.2747 10.2673 10.2673 10.7104 10.7444 11.3359 11.3359 k = 0.2442 0.1410 0.0997 ( 2412 PWs) bands (ev): -16.9623 -16.9622 -16.9610 -16.9610 -14.0030 -14.0030 -13.9848 -13.9848 -13.9810 -13.9803 -8.2121 -8.2121 -8.2104 -8.2047 -7.7684 -7.7684 -7.7492 -7.7492 -7.7436 -7.7394 -4.3534 -4.3534 2.6384 2.6384 5.6304 5.6304 7.0152 7.0222 7.2367 7.2367 10.3069 10.3069 10.7459 10.7801 11.4801 11.4801 k = 0.2558 0.1477 0.1044 ( 2412 PWs) bands (ev): -16.9623 -16.9621 -16.9609 -16.9609 -14.0029 -14.0029 -13.9849 -13.9849 -13.9807 -13.9800 -8.2124 -8.2124 -8.2104 -8.2047 -7.7686 -7.7686 -7.7496 -7.7496 -7.7435 -7.7393 -4.3160 -4.3160 2.5090 2.5090 5.6067 5.6067 6.9769 6.9839 7.1993 7.1993 10.3440 10.3440 10.7778 10.8118 11.6288 11.6288 k = 0.2674 0.1544 0.1092 ( 2406 PWs) bands (ev): -16.9622 -16.9621 -16.9608 -16.9608 -14.0027 -14.0027 -13.9849 -13.9849 -13.9805 -13.9798 -8.2127 -8.2127 -8.2103 -8.2047 -7.7687 -7.7687 -7.7499 -7.7499 -7.7432 -7.7390 -4.2778 -4.2778 2.3822 2.3822 5.5829 5.5829 6.9399 6.9468 7.1627 7.1627 10.3783 10.3783 10.8062 10.8397 11.7816 11.7816 k = 0.2791 0.1611 0.1139 ( 2403 PWs) bands (ev): -16.9622 -16.9621 -16.9606 -16.9606 -14.0025 -14.0025 -13.9849 -13.9849 -13.9802 -13.9795 -8.2130 -8.2130 -8.2102 -8.2047 -7.7689 -7.7689 -7.7502 -7.7502 -7.7430 -7.7388 -4.2390 -4.2390 2.2582 2.2582 5.5593 5.5593 6.9042 6.9111 7.1272 7.1272 10.4098 10.4098 10.8309 10.8637 11.9381 11.9381 k = 0.2907 0.1678 0.1187 ( 2403 PWs) bands (ev): -16.9621 -16.9620 -16.9605 -16.9605 -14.0023 -14.0023 -13.9850 -13.9850 -13.9799 -13.9792 -8.2133 -8.2133 -8.2101 -8.2047 -7.7690 -7.7690 -7.7505 -7.7505 -7.7427 -7.7387 -4.1998 -4.1998 2.1374 2.1374 5.5361 5.5361 6.8700 6.8767 7.0929 7.0929 10.4384 10.4384 10.8520 10.8840 12.0978 12.0978 k = 0.3023 0.1745 0.1234 ( 2406 PWs) bands (ev): -16.9621 -16.9620 -16.9604 -16.9604 -14.0022 -14.0022 -13.9850 -13.9850 -13.9797 -13.9790 -8.2136 -8.2136 -8.2101 -8.2047 -7.7692 -7.7692 -7.7508 -7.7508 -7.7425 -7.7385 -4.1604 -4.1604 2.0202 2.0202 5.5133 5.5133 6.8373 6.8439 7.0599 7.0599 10.4641 10.4641 10.8698 10.9006 12.2605 12.2605 k = 0.3140 0.1813 0.1282 ( 2403 PWs) bands (ev): -16.9621 -16.9619 -16.9603 -16.9603 -14.0020 -14.0020 -13.9851 -13.9851 -13.9794 -13.9787 -8.2139 -8.2139 -8.2099 -8.2047 -7.7694 -7.7694 -7.7511 -7.7511 -7.7422 -7.7383 -4.1210 -4.1210 1.9068 1.9068 5.4912 5.4912 6.8062 6.8126 7.0284 7.0284 10.4868 10.4868 10.8845 10.9139 12.4255 12.4255 k = 0.3256 0.1880 0.1329 ( 2415 PWs) bands (ev): -16.9620 -16.9619 -16.9601 -16.9601 -14.0019 -14.0019 -13.9851 -13.9851 -13.9791 -13.9785 -8.2142 -8.2142 -8.2099 -8.2049 -7.7696 -7.7696 -7.7515 -7.7515 -7.7420 -7.7383 -4.0819 -4.0819 1.7977 1.7977 5.4699 5.4699 6.7768 6.7829 6.9985 6.9985 10.5068 10.5068 10.8963 10.9242 12.5921 12.5921 k = 0.3372 0.1947 0.1377 ( 2415 PWs) bands (ev): -16.9620 -16.9619 -16.9600 -16.9600 -14.0017 -14.0017 -13.9851 -13.9851 -13.9789 -13.9783 -8.2145 -8.2145 -8.2098 -8.2049 -7.7698 -7.7698 -7.7517 -7.7517 -7.7418 -7.7382 -4.0432 -4.0432 1.6932 1.6932 5.4495 5.4495 6.7490 6.7549 6.9702 6.9702 10.5242 10.5242 10.9055 10.9317 12.7587 12.7587 k = 0.3488 0.2014 0.1424 ( 2415 PWs) bands (ev): -16.9620 -16.9619 -16.9599 -16.9599 -14.0016 -14.0016 -13.9852 -13.9852 -13.9786 -13.9780 -8.2148 -8.2148 -8.2096 -8.2050 -7.7699 -7.7699 -7.7520 -7.7520 -7.7415 -7.7381 -4.0053 -4.0053 1.5935 1.5935 5.4302 5.4302 6.7231 6.7287 6.9437 6.9437 10.5391 10.5391 10.9124 10.9369 12.9219 12.9219 k = 0.3605 0.2081 0.1472 ( 2415 PWs) bands (ev): -16.9619 -16.9618 -16.9598 -16.9598 -14.0014 -14.0014 -13.9852 -13.9852 -13.9784 -13.9778 -8.2150 -8.2150 -8.2095 -8.2051 -7.7701 -7.7701 -7.7522 -7.7522 -7.7412 -7.7380 -3.9683 -3.9683 1.4992 1.4992 5.4119 5.4119 6.6989 6.7042 6.9189 6.9189 10.5517 10.5517 10.9174 10.9401 13.0732 13.0732 k = 0.3721 0.2148 0.1519 ( 2406 PWs) bands (ev): -16.9619 -16.9618 -16.9597 -16.9597 -14.0013 -14.0013 -13.9852 -13.9852 -13.9782 -13.9777 -8.2153 -8.2153 -8.2092 -8.2052 -7.7702 -7.7702 -7.7523 -7.7523 -7.7410 -7.7380 -3.9327 -3.9327 1.4106 1.4106 5.3949 5.3949 6.6766 6.6815 6.8959 6.8959 10.5623 10.5623 10.9208 10.9415 13.1891 13.1891 k = 0.3837 0.2215 0.1567 ( 2406 PWs) bands (ev): -16.9619 -16.9618 -16.9596 -16.9596 -14.0012 -14.0012 -13.9852 -13.9852 -13.9780 -13.9775 -8.2155 -8.2155 -8.2091 -8.2053 -7.7703 -7.7703 -7.7525 -7.7525 -7.7407 -7.7379 -3.8988 -3.8988 1.3279 1.3279 5.3791 5.3791 6.6561 6.6607 6.8749 6.8749 10.5711 10.5711 10.9228 10.9417 13.2428 13.2428 k = 0.3953 0.2283 0.1614 ( 2407 PWs) bands (ev): -16.9618 -16.9617 -16.9595 -16.9595 -14.0011 -14.0011 -13.9853 -13.9853 -13.9778 -13.9773 -8.2157 -8.2157 -8.2089 -8.2054 -7.7704 -7.7704 -7.7527 -7.7527 -7.7405 -7.7379 -3.8668 -3.8668 1.2517 1.2517 5.3646 5.3646 6.6375 6.6417 6.8557 6.8557 10.5782 10.5782 10.9238 10.9408 13.2521 13.2521 k = 0.4070 0.2350 0.1661 ( 2407 PWs) bands (ev): -16.9618 -16.9617 -16.9595 -16.9595 -14.0010 -14.0010 -13.9853 -13.9853 -13.9776 -13.9772 -8.2159 -8.2159 -8.2087 -8.2056 -7.7705 -7.7705 -7.7529 -7.7529 -7.7402 -7.7379 -3.8370 -3.8370 1.1823 1.1823 5.3515 5.3515 6.6209 6.6247 6.8385 6.8385 10.5840 10.5840 10.9241 10.9391 13.2448 13.2448 k = 0.4186 0.2417 0.1709 ( 2401 PWs) bands (ev): -16.9618 -16.9617 -16.9594 -16.9594 -14.0009 -14.0009 -13.9853 -13.9853 -13.9774 -13.9771 -8.2160 -8.2160 -8.2085 -8.2057 -7.7706 -7.7706 -7.7530 -7.7530 -7.7399 -7.7379 -3.8098 -3.8098 1.1200 1.1200 5.3399 5.3399 6.6062 6.6095 6.8233 6.8233 10.5886 10.5886 10.9238 10.9369 13.2325 13.2325 k = 0.4302 0.2484 0.1756 ( 2407 PWs) bands (ev): -16.9618 -16.9617 -16.9593 -16.9593 -14.0008 -14.0008 -13.9853 -13.9853 -13.9773 -13.9770 -8.2162 -8.2162 -8.2084 -8.2059 -7.7707 -7.7707 -7.7532 -7.7532 -7.7397 -7.7379 -3.7855 -3.7855 1.0651 1.0651 5.3297 5.3297 6.5935 6.5963 6.8101 6.8101 10.5922 10.5922 10.9233 10.9345 13.2193 13.2193 k = 0.4419 0.2551 0.1804 ( 2401 PWs) bands (ev): -16.9617 -16.9617 -16.9593 -16.9593 -14.0008 -14.0008 -13.9853 -13.9853 -13.9771 -13.9769 -8.2162 -8.2162 -8.2081 -8.2061 -7.7707 -7.7707 -7.7533 -7.7533 -7.7395 -7.7380 -3.7644 -3.7644 1.0181 1.0181 5.3210 5.3210 6.5827 6.5851 6.7988 6.7988 10.5950 10.5950 10.9227 10.9320 13.2070 13.2070 k = 0.4535 0.2618 0.1851 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0007 -14.0007 -13.9853 -13.9853 -13.9770 -13.9768 -8.2163 -8.2163 -8.2079 -8.2063 -7.7708 -7.7708 -7.7533 -7.7533 -7.7392 -7.7380 -3.7467 -3.7467 0.9792 0.9792 5.3139 5.3139 6.5739 6.5759 6.7896 6.7896 10.5970 10.5970 10.9221 10.9295 13.1962 13.1962 k = 0.4651 0.2685 0.1899 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0007 -14.0007 -13.9853 -13.9853 -13.9769 -13.9768 -8.2164 -8.2164 -8.2077 -8.2065 -7.7708 -7.7708 -7.7534 -7.7534 -7.7390 -7.7381 -3.7327 -3.7327 0.9487 0.9487 5.3083 5.3083 6.5671 6.5686 6.7825 6.7825 10.5985 10.5985 10.9217 10.9273 13.1876 13.1876 k = 0.4767 0.2752 0.1946 ( 2386 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9853 -13.9853 -13.9769 -13.9768 -8.2164 -8.2164 -8.2075 -8.2066 -7.7708 -7.7708 -7.7534 -7.7534 -7.7388 -7.7382 -3.7225 -3.7225 0.9267 0.9267 5.3043 5.3043 6.5624 6.5633 6.7774 6.7774 10.5995 10.5995 10.9216 10.9253 13.1812 13.1812 k = 0.4884 0.2820 0.1994 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9854 -13.9854 -13.9768 -13.9768 -8.2165 -8.2165 -8.2073 -8.2068 -7.7709 -7.7709 -7.7534 -7.7534 -7.7386 -7.7383 -3.7164 -3.7164 0.9135 0.9135 5.3019 5.3019 6.5596 6.5601 6.7743 6.7743 10.6001 10.6001 10.9219 10.9237 13.1774 13.1774 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9854 -13.9854 -13.9768 -13.9768 -8.2165 -8.2165 -8.2071 -8.2071 -7.7709 -7.7709 -7.7534 -7.7534 -7.7385 -7.7385 -3.7143 -3.7143 0.9091 0.9091 5.3011 5.3011 6.5588 6.5588 6.7732 6.7732 10.6002 10.6002 10.9226 10.9226 13.1761 13.1761 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9854 -13.9854 -13.9768 -13.9768 -8.2165 -8.2165 -8.2071 -8.2071 -7.7709 -7.7709 -7.7534 -7.7534 -7.7385 -7.7385 -3.7143 -3.7143 0.9091 0.9091 5.3011 5.3011 6.5588 6.5588 6.7732 6.7732 10.6002 10.6002 10.9226 10.9226 13.1761 13.1761 k = 0.5042 0.2766 0.2109 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0007 -14.0005 -13.9854 -13.9853 -13.9768 -13.9768 -8.2173 -8.2158 -8.2070 -8.2070 -7.7720 -7.7698 -7.7537 -7.7532 -7.7385 -7.7385 -3.7136 -3.7134 0.9017 0.9166 5.2365 5.3527 6.5074 6.5248 6.7754 6.8668 10.5962 10.6046 10.9227 10.9228 13.1675 13.1994 k = 0.5083 0.2646 0.2177 ( 2389 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0008 -14.0004 -13.9854 -13.9852 -13.9768 -13.9768 -8.2181 -8.2152 -8.2069 -8.2069 -7.7731 -7.7688 -7.7540 -7.7529 -7.7385 -7.7385 -3.7114 -3.7109 0.8946 0.9244 5.1604 5.3900 6.3997 6.4657 6.8452 6.9941 10.5918 10.6088 10.9236 10.9246 13.1727 13.2371 k = 0.5125 0.2526 0.2245 ( 2399 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9591 -14.0008 -14.0003 -13.9854 -13.9852 -13.9768 -13.9768 -8.2190 -8.2148 -8.2068 -8.2067 -7.7742 -7.7678 -7.7543 -7.7526 -7.7385 -7.7385 -3.7076 -3.7069 0.8876 0.9324 5.0743 5.4119 6.2832 6.4045 6.9364 7.1302 10.5855 10.6112 10.9277 10.9306 13.1893 13.2879 k = 0.5167 0.2406 0.2313 ( 2399 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0002 -13.9854 -13.9851 -13.9768 -13.9768 -8.2199 -8.2144 -8.2067 -8.2063 -7.7754 -7.7668 -7.7545 -7.7523 -7.7385 -7.7385 -3.7023 -3.7014 0.8808 0.9407 4.9803 5.4175 6.1703 6.3454 7.0376 7.2691 10.5760 10.6094 10.9383 10.9438 13.2139 13.3493 k = 0.5208 0.2285 0.2381 ( 2405 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0001 -13.9854 -13.9850 -13.9769 -13.9769 -8.2208 -8.2142 -8.2065 -8.2059 -7.7765 -7.7659 -7.7547 -7.7521 -7.7385 -7.7385 -3.6954 -3.6943 0.8740 0.9490 4.8801 5.4058 6.0658 6.2888 7.1448 7.4082 10.5624 10.6016 10.9589 10.9668 13.2416 13.4177 k = 0.5250 0.2165 0.2449 ( 2398 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0010 -14.0000 -13.9853 -13.9849 -13.9769 -13.9769 -8.2217 -8.2140 -8.2062 -8.2053 -7.7776 -7.7650 -7.7549 -7.7517 -7.7384 -7.7384 -3.6871 -3.6858 0.8671 0.9574 4.7755 5.3759 5.9728 6.2344 7.2557 7.5457 10.5455 10.5875 10.9913 11.0007 13.2669 13.4881 k = 0.5292 0.2045 0.2518 ( 2400 PWs) bands (ev): -16.9615 -16.9615 -16.9594 -16.9589 -14.0010 -13.9998 -13.9853 -13.9847 -13.9770 -13.9769 -8.2226 -8.2140 -8.2060 -8.2047 -7.7787 -7.7642 -7.7551 -7.7515 -7.7384 -7.7384 -3.6773 -3.6758 0.8601 0.9658 4.6680 5.3280 5.8929 6.1817 7.3684 7.6803 10.5273 10.5688 11.0356 11.0457 13.2832 13.5536 k = 0.5333 0.1925 0.2586 ( 2402 PWs) bands (ev): -16.9615 -16.9615 -16.9594 -16.9589 -14.0010 -13.9997 -13.9852 -13.9846 -13.9770 -13.9770 -8.2235 -8.2141 -8.2058 -8.2041 -7.7798 -7.7635 -7.7552 -7.7512 -7.7383 -7.7383 -3.6661 -3.6645 0.8528 0.9740 4.5590 5.2642 5.8258 6.1303 7.4810 7.8101 10.5107 10.5479 11.0908 11.1009 13.2846 13.6052 k = 0.5375 0.1804 0.2654 ( 2402 PWs) bands (ev): -16.9615 -16.9614 -16.9594 -16.9589 -14.0011 -13.9996 -13.9851 -13.9844 -13.9771 -13.9771 -8.2244 -8.2141 -8.2056 -8.2034 -7.7809 -7.7629 -7.7552 -7.7509 -7.7383 -7.7383 -3.6536 -3.6519 0.8452 0.9820 4.4499 5.1880 5.7690 6.0798 7.5918 7.9337 10.4986 10.5277 11.1558 11.1654 13.2669 13.6323 k = 0.5417 0.1684 0.2722 ( 2398 PWs) bands (ev): -16.9614 -16.9614 -16.9594 -16.9589 -14.0011 -13.9995 -13.9851 -13.9842 -13.9771 -13.9771 -8.2253 -8.2142 -8.2053 -8.2026 -7.7819 -7.7623 -7.7552 -7.7506 -7.7383 -7.7382 -3.6398 -3.6380 0.8370 0.9894 4.3416 5.1039 5.7197 6.0300 7.6989 8.0490 10.4939 10.5108 11.2291 11.2383 13.2286 13.6258 k = 0.5458 0.1564 0.2790 ( 2394 PWs) bands (ev): -16.9614 -16.9613 -16.9594 -16.9588 -14.0011 -13.9993 -13.9850 -13.9841 -13.9772 -13.9772 -8.2261 -8.2144 -8.2051 -8.2019 -7.7829 -7.7619 -7.7551 -7.7503 -7.7382 -7.7381 -3.6249 -3.6229 0.8283 0.9962 4.2353 5.0157 5.6750 5.9807 7.8006 8.1544 10.4994 10.4995 11.3098 11.3185 13.1710 13.5824 k = 0.5500 0.1443 0.2858 ( 2400 PWs) bands (ev): -16.9614 -16.9613 -16.9594 -16.9588 -14.0011 -13.9992 -13.9848 -13.9839 -13.9773 -13.9772 -8.2269 -8.2146 -8.2049 -8.2013 -7.7839 -7.7616 -7.7549 -7.7501 -7.7381 -7.7380 -3.6088 -3.6068 0.8188 1.0022 4.1317 4.9266 5.6330 5.9320 7.8954 8.2479 10.4954 10.5178 11.3965 11.4052 13.0977 13.5063 k = 0.5542 0.1323 0.2926 ( 2396 PWs) bands (ev): -16.9613 -16.9612 -16.9594 -16.9588 -14.0011 -13.9991 -13.9847 -13.9837 -13.9774 -13.9773 -8.2277 -8.2147 -8.2046 -8.2006 -7.7849 -7.7614 -7.7546 -7.7499 -7.7381 -7.7379 -3.5917 -3.5897 0.8084 1.0070 4.0317 4.8386 5.5926 5.8839 7.9817 8.3282 10.5003 10.5507 11.4884 11.4977 13.0127 13.4053 k = 0.5583 0.1203 0.2994 ( 2397 PWs) bands (ev): -16.9613 -16.9612 -16.9594 -16.9588 -14.0011 -13.9990 -13.9846 -13.9834 -13.9775 -13.9774 -8.2284 -8.2149 -8.2045 -8.1999 -7.7858 -7.7612 -7.7544 -7.7497 -7.7380 -7.7378 -3.5738 -3.5717 0.7971 1.0106 3.9361 4.7535 5.5530 5.8363 8.0583 8.3943 10.5148 10.5993 11.5842 11.5949 12.9206 13.2877 k = 0.5625 0.1083 0.3062 ( 2390 PWs) bands (ev): -16.9612 -16.9611 -16.9594 -16.9587 -14.0011 -13.9989 -13.9844 -13.9832 -13.9776 -13.9775 -8.2291 -8.2151 -8.2042 -8.1993 -7.7866 -7.7612 -7.7540 -7.7494 -7.7379 -7.7377 -3.5550 -3.5530 0.7848 1.0126 3.8456 4.6724 5.5138 5.7895 8.1244 8.4459 10.5392 10.6640 11.6822 11.6960 12.8261 13.1601 k = 0.5667 0.0962 0.3130 ( 2388 PWs) bands (ev): -16.9612 -16.9610 -16.9594 -16.9587 -14.0011 -13.9988 -13.9843 -13.9830 -13.9777 -13.9775 -8.2297 -8.2153 -8.2040 -8.1987 -7.7874 -7.7612 -7.7536 -7.7492 -7.7379 -7.7376 -3.5357 -3.5337 0.7714 1.0128 3.7608 4.5960 5.4751 5.7436 8.1793 8.4836 10.5727 10.7439 11.7802 11.7998 12.7342 13.0277 k = 0.5708 0.0842 0.3198 ( 2388 PWs) bands (ev): -16.9612 -16.9610 -16.9594 -16.9587 -14.0011 -13.9987 -13.9841 -13.9828 -13.9778 -13.9776 -8.2304 -8.2155 -8.2038 -8.1982 -7.7881 -7.7613 -7.7532 -7.7490 -7.7378 -7.7375 -3.5158 -3.5140 0.7570 1.0110 3.6823 4.5251 5.4367 5.6987 8.2233 8.5085 10.6135 10.8371 11.8745 11.9047 12.6514 12.8952 k = 0.5750 0.0722 0.3266 ( 2390 PWs) bands (ev): -16.9612 -16.9609 -16.9593 -16.9587 -14.0011 -13.9986 -13.9840 -13.9825 -13.9779 -13.9777 -8.2309 -8.2157 -8.2037 -8.1977 -7.7888 -7.7615 -7.7528 -7.7489 -7.7378 -7.7374 -3.4957 -3.4939 0.7414 1.0070 3.6107 4.4602 5.3989 5.6549 8.2568 8.5224 10.6588 10.9409 11.9589 12.0079 12.5871 12.7678 k = 0.5792 0.0601 0.3334 ( 2392 PWs) bands (ev): -16.9612 -16.9608 -16.9593 -16.9587 -14.0011 -13.9985 -13.9838 -13.9823 -13.9780 -13.9777 -8.2315 -8.2159 -8.2035 -8.1973 -7.7895 -7.7617 -7.7524 -7.7487 -7.7377 -7.7373 -3.4754 -3.4738 0.7249 1.0007 3.5463 4.4015 5.3617 5.6124 8.2808 8.5269 10.7044 11.0510 12.0236 12.1037 12.5546 12.6540 k = 0.5833 0.0481 0.3402 ( 2397 PWs) bands (ev): -16.9611 -16.9608 -16.9593 -16.9587 -14.0011 -13.9985 -13.9836 -13.9821 -13.9780 -13.9778 -8.2320 -8.2161 -8.2034 -8.1970 -7.7901 -7.7619 -7.7520 -7.7486 -7.7377 -7.7372 -3.4551 -3.4537 0.7075 0.9921 3.4897 4.3494 5.3254 5.5714 8.2964 8.5241 10.7447 11.1619 12.0601 12.1779 12.5661 12.5717 k = 0.5875 0.0361 0.3470 ( 2395 PWs) bands (ev): -16.9611 -16.9607 -16.9592 -16.9586 -14.0011 -13.9984 -13.9834 -13.9818 -13.9781 -13.9779 -8.2324 -8.2162 -8.2033 -8.1966 -7.7906 -7.7622 -7.7516 -7.7484 -7.7377 -7.7371 -3.4351 -3.4339 0.6894 0.9812 3.4411 4.3040 5.2900 5.5320 8.3048 8.5155 10.7736 11.2644 12.0735 12.2052 12.5527 12.6211 k = 0.5917 0.0241 0.3538 ( 2387 PWs) bands (ev): -16.9611 -16.9607 -16.9592 -16.9586 -14.0011 -13.9984 -13.9833 -13.9816 -13.9782 -13.9779 -8.2327 -8.2163 -8.2031 -8.1963 -7.7910 -7.7624 -7.7511 -7.7482 -7.7376 -7.7370 -3.4156 -3.4146 0.6708 0.9681 3.4005 4.2654 5.2558 5.4944 8.3073 8.5028 10.7849 11.3448 12.0815 12.1911 12.6032 12.7059 k = 0.5958 0.0120 0.3606 ( 2383 PWs) bands (ev): -16.9611 -16.9606 -16.9591 -16.9586 -14.0011 -13.9984 -13.9831 -13.9814 -13.9783 -13.9779 -8.2330 -8.2165 -8.2030 -8.1960 -7.7914 -7.7626 -7.7507 -7.7481 -7.7376 -7.7369 -3.3968 -3.3960 0.6521 0.9531 3.3682 4.2336 5.2230 5.4586 8.3053 8.4872 10.7743 11.3842 12.0990 12.1863 12.6880 12.8070 k = 0.6000-0.0000 0.3674 ( 2383 PWs) bands (ev): -16.9611 -16.9606 -16.9591 -16.9586 -14.0011 -13.9983 -13.9829 -13.9812 -13.9784 -13.9780 -8.2332 -8.2166 -8.2029 -8.1958 -7.7917 -7.7629 -7.7503 -7.7480 -7.7376 -7.7369 -3.3790 -3.3783 0.6336 0.9366 3.3439 4.2085 5.1917 5.4248 8.2997 8.4697 10.7408 11.3702 12.1325 12.2237 12.7834 12.9162 k = 0.6042-0.0120 0.3742 ( 2379 PWs) bands (ev): -16.9611 -16.9605 -16.9590 -16.9586 -14.0011 -13.9983 -13.9828 -13.9810 -13.9784 -13.9780 -8.2334 -8.2168 -8.2028 -8.1956 -7.7919 -7.7632 -7.7499 -7.7478 -7.7376 -7.7368 -3.3624 -3.3619 0.6157 0.9189 3.3276 4.1899 5.1621 5.3932 8.2916 8.4513 10.6863 11.3092 12.1816 12.3029 12.8798 13.0286 k = 0.6083-0.0241 0.3810 ( 2383 PWs) bands (ev): -16.9611 -16.9605 -16.9590 -16.9586 -14.0011 -13.9984 -13.9827 -13.9809 -13.9784 -13.9780 -8.2336 -8.2169 -8.2028 -8.1955 -7.7921 -7.7636 -7.7496 -7.7477 -7.7376 -7.7368 -3.3473 -3.3470 0.5988 0.9007 3.3190 4.1777 5.1343 5.3638 8.2819 8.4326 10.6148 11.2175 12.2418 12.4076 12.9728 13.1410 k = 0.6125-0.0361 0.3878 ( 2388 PWs) bands (ev): -16.9611 -16.9605 -16.9589 -16.9586 -14.0011 -13.9984 -13.9825 -13.9807 -13.9784 -13.9781 -8.2337 -8.2171 -8.2028 -8.1955 -7.7922 -7.7639 -7.7493 -7.7477 -7.7377 -7.7368 -3.3339 -3.3338 0.5833 0.8826 3.3176 4.1717 5.1086 5.3368 8.2712 8.4143 10.5305 11.1088 12.3074 12.5214 13.0603 13.2504 k = 0.6167-0.0481 0.3946 ( 2388 PWs) bands (ev): -16.9611 -16.9604 -16.9589 -16.9586 -14.0011 -13.9984 -13.9824 -13.9806 -13.9784 -13.9781 -8.2337 -8.2172 -8.2027 -8.1954 -7.7923 -7.7643 -7.7490 -7.7476 -7.7378 -7.7368 -3.3226 -3.3225 0.5699 0.8651 3.3232 4.1715 5.0850 5.3123 8.2600 8.3967 10.4373 10.9914 12.3729 12.6320 13.1417 13.3536 k = 0.6208-0.0601 0.4014 ( 2386 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9823 -13.9806 -13.9784 -13.9781 -8.2337 -8.2173 -8.2027 -8.1954 -7.7922 -7.7646 -7.7487 -7.7475 -7.7378 -7.7367 -3.3136 -3.3134 0.5588 0.8490 3.3352 4.1768 5.0638 5.2904 8.2490 8.3804 10.3382 10.8698 12.4337 12.7296 13.2176 13.4467 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.6181-0.0682 0.4196 ( 2384 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9780 -8.2336 -8.2175 -8.2027 -8.1954 -7.7922 -7.7649 -7.7484 -7.7473 -7.7379 -7.7367 -3.3067 -3.3064 0.5506 0.8350 3.3534 4.1883 5.0372 5.2679 8.2414 8.3832 10.2361 10.7472 12.4778 12.7945 13.2656 13.5092 k = 0.6111-0.0642 0.4309 ( 2383 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9805 -13.9784 -13.9780 -8.2336 -8.2175 -8.2026 -8.1954 -7.7922 -7.7649 -7.7484 -7.7473 -7.7380 -7.7366 -3.3059 -3.3055 0.5500 0.8354 3.3539 4.1913 5.0146 5.2578 8.2539 8.4320 10.2377 10.7488 12.4529 12.7578 13.2050 13.4521 k = 0.6042-0.0601 0.4423 ( 2383 PWs) bands (ev): -16.9612 -16.9603 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9805 -13.9784 -13.9780 -8.2337 -8.2175 -8.2025 -8.1954 -7.7924 -7.7647 -7.7485 -7.7472 -7.7381 -7.7365 -3.3044 -3.3041 0.5491 0.8359 3.3548 4.1963 4.9795 5.2402 8.2813 8.5050 10.2404 10.7515 12.4128 12.6997 13.1228 13.3575 k = 0.5972-0.0561 0.4536 ( 2376 PWs) bands (ev): -16.9612 -16.9603 -16.9588 -16.9586 -14.0011 -13.9984 -13.9821 -13.9805 -13.9785 -13.9780 -8.2338 -8.2175 -8.2023 -8.1954 -7.7925 -7.7645 -7.7485 -7.7471 -7.7383 -7.7363 -3.3025 -3.3021 0.5477 0.8367 3.3559 4.2033 4.9347 5.2147 8.3257 8.5975 10.2443 10.7550 12.3597 12.6239 13.0280 13.2409 k = 0.5903-0.0521 0.4649 ( 2380 PWs) bands (ev): -16.9612 -16.9602 -16.9588 -16.9586 -14.0011 -13.9984 -13.9821 -13.9805 -13.9786 -13.9780 -8.2339 -8.2176 -8.2022 -8.1954 -7.7927 -7.7643 -7.7487 -7.7471 -7.7385 -7.7362 -3.3000 -3.2996 0.5460 0.8376 3.3571 4.2121 4.8831 5.1816 8.3869 8.7064 10.2493 10.7593 12.2959 12.5344 12.9250 13.1138 k = 0.5833-0.0481 0.4763 ( 2378 PWs) bands (ev): -16.9612 -16.9602 -16.9588 -16.9586 -14.0011 -13.9983 -13.9820 -13.9804 -13.9787 -13.9780 -8.2340 -8.2177 -8.2020 -8.1954 -7.7930 -7.7641 -7.7488 -7.7470 -7.7386 -7.7360 -3.2971 -3.2966 0.5440 0.8386 3.3584 4.2228 4.8274 5.1415 8.4634 8.8292 10.2557 10.7643 12.2241 12.4346 12.8159 12.9824 k = 0.5764-0.0441 0.4876 ( 2379 PWs) bands (ev): -16.9613 -16.9601 -16.9588 -16.9586 -14.0011 -13.9983 -13.9820 -13.9804 -13.9788 -13.9781 -8.2342 -8.2178 -8.2018 -8.1953 -7.7932 -7.7638 -7.7489 -7.7470 -7.7388 -7.7359 -3.2938 -3.2933 0.5416 0.8396 3.3595 4.2351 4.7698 5.0959 8.5532 8.9640 10.2636 10.7696 12.1466 12.3274 12.7023 12.8500 k = 0.5694-0.0401 0.4990 ( 2383 PWs) bands (ev): -16.9613 -16.9600 -16.9588 -16.9586 -14.0011 -13.9982 -13.9819 -13.9804 -13.9789 -13.9781 -8.2344 -8.2179 -8.2016 -8.1953 -7.7935 -7.7636 -7.7490 -7.7470 -7.7389 -7.7357 -3.2902 -3.2896 0.5390 0.8406 3.3605 4.2490 4.7125 5.0460 8.6537 9.1091 10.2734 10.7749 12.0660 12.2153 12.5858 12.7180 k = 0.5625-0.0361 0.5103 ( 2375 PWs) bands (ev): -16.9613 -16.9600 -16.9589 -16.9587 -14.0011 -13.9981 -13.9818 -13.9803 -13.9790 -13.9781 -8.2345 -8.2179 -8.2013 -8.1952 -7.7937 -7.7632 -7.7491 -7.7469 -7.7390 -7.7355 -3.2864 -3.2857 0.5361 0.8416 3.3610 4.2641 4.6574 4.9933 8.7620 9.2627 10.2857 10.7799 11.9840 12.1002 12.4679 12.5877 k = 0.5556-0.0321 0.5217 ( 2391 PWs) bands (ev): -16.9613 -16.9599 -16.9589 -16.9587 -14.0011 -13.9980 -13.9817 -13.9803 -13.9790 -13.9782 -8.2347 -8.2181 -8.2012 -8.1952 -7.7941 -7.7630 -7.7492 -7.7469 -7.7392 -7.7355 -3.2824 -3.2817 0.5330 0.8424 3.3610 4.2800 4.6064 4.9393 8.8749 9.4234 10.3013 10.7840 11.9018 11.9847 12.3502 12.4598 k = 0.5486-0.0281 0.5330 ( 2391 PWs) bands (ev): -16.9613 -16.9598 -16.9589 -16.9587 -14.0011 -13.9980 -13.9816 -13.9803 -13.9791 -13.9783 -8.2349 -8.2181 -8.2011 -8.1952 -7.7944 -7.7628 -7.7494 -7.7469 -7.7393 -7.7354 -3.2785 -3.2776 0.5298 0.8430 3.3604 4.2959 4.5612 4.8853 8.9887 9.5894 10.3213 10.7867 11.8180 11.8734 12.2343 12.3352 k = 0.5417-0.0241 0.5443 ( 2393 PWs) bands (ev): -16.9613 -16.9597 -16.9589 -16.9587 -14.0011 -13.9979 -13.9815 -13.9803 -13.9792 -13.9783 -8.2351 -8.2182 -8.2009 -8.1951 -7.7946 -7.7625 -7.7495 -7.7469 -7.7394 -7.7353 -3.2746 -3.2736 0.5266 0.8435 3.3592 4.3104 4.5242 4.8324 9.0990 9.7585 10.3474 10.7872 11.7238 11.7781 12.1220 12.2153 k = 0.5347-0.0200 0.5557 ( 2394 PWs) bands (ev): -16.9613 -16.9596 -16.9590 -16.9587 -14.0011 -13.9979 -13.9814 -13.9803 -13.9792 -13.9784 -8.2352 -8.2183 -8.2008 -8.1951 -7.7949 -7.7623 -7.7496 -7.7469 -7.7394 -7.7352 -3.2709 -3.2699 0.5234 0.8437 3.3574 4.3214 4.4979 4.7817 9.2011 9.9282 10.3813 10.7850 11.6175 11.7036 12.0153 12.1016 k = 0.5278-0.0160 0.5670 ( 2386 PWs) bands (ev): -16.9613 -16.9596 -16.9590 -16.9588 -14.0011 -13.9978 -13.9813 -13.9804 -13.9792 -13.9785 -8.2353 -8.2182 -8.2006 -8.1950 -7.7950 -7.7620 -7.7496 -7.7469 -7.7394 -7.7351 -3.2675 -3.2664 0.5204 0.8437 3.3551 4.3266 4.4850 4.7343 9.2900 10.0941 10.4241 10.7800 11.5109 11.6416 11.9168 11.9964 k = 0.5208-0.0120 0.5784 ( 2380 PWs) bands (ev): -16.9613 -16.9595 -16.9590 -16.9588 -14.0011 -13.9978 -13.9812 -13.9805 -13.9792 -13.9786 -8.2354 -8.2182 -8.2005 -8.1949 -7.7951 -7.7618 -7.7496 -7.7468 -7.7395 -7.7350 -3.2646 -3.2635 0.5177 0.8435 3.3525 4.3255 4.4857 4.6913 9.3611 10.2494 10.4750 10.7729 11.4116 11.5894 11.8303 11.9026 k = 0.5139-0.0080 0.5897 ( 2380 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9811 -13.9805 -13.9791 -13.9786 -8.2355 -8.2183 -8.2005 -8.1949 -7.7952 -7.7617 -7.7497 -7.7469 -7.7395 -7.7350 -3.2624 -3.2612 0.5156 0.8432 3.3502 4.3209 4.4959 4.6545 9.4116 10.3811 10.5285 10.7671 11.3269 11.5483 11.7605 11.8246 k = 0.5069-0.0040 0.6010 ( 2398 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9810 -13.9806 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2609 -3.2598 0.5142 0.8429 3.3484 4.3166 4.5088 4.6273 9.4407 10.4684 10.5732 10.7682 11.2674 11.5229 11.7125 11.7692 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2604 -3.2592 0.5136 0.8428 3.3477 4.3148 4.5152 4.6165 9.4499 10.4959 10.5921 10.7732 11.2458 11.5163 11.6937 11.7473 k = 0.5000-0.0000 0.6124 ( 2400 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9809 -13.9807 -13.9791 -13.9787 -8.2356 -8.2184 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7470 -7.7396 -7.7350 -3.2604 -3.2592 0.5136 0.8428 3.3477 4.3148 4.5152 4.6165 9.4499 10.4959 10.5921 10.7732 11.2458 11.5163 11.6937 11.7473 k = 0.5000 0.0082 0.6007 ( 2394 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9810 -13.9806 -13.9791 -13.9787 -8.2356 -8.2183 -8.2005 -8.1949 -7.7954 -7.7617 -7.7498 -7.7469 -7.7396 -7.7350 -3.2615 -3.2603 0.5149 0.8441 3.3468 4.3186 4.5005 4.6357 9.4436 10.4729 10.5921 10.7876 11.2430 11.5148 11.7044 11.7635 k = 0.5000 0.0165 0.5890 ( 2384 PWs) bands (ev): -16.9613 -16.9594 -16.9591 -16.9588 -14.0011 -13.9977 -13.9812 -13.9804 -13.9792 -13.9786 -8.2355 -8.2182 -8.2005 -8.1949 -7.7953 -7.7617 -7.7498 -7.7469 -7.7395 -7.7349 -3.2648 -3.2637 0.5188 0.8480 3.3444 4.3293 4.4732 4.6772 9.4251 10.4162 10.5910 10.8181 11.2372 11.5165 11.7348 11.8065 k = 0.5000 0.0247 0.5774 ( 2382 PWs) bands (ev): -16.9613 -16.9595 -16.9591 -16.9588 -14.0011 -13.9977 -13.9813 -13.9803 -13.9793 -13.9785 -8.2354 -8.2182 -8.2005 -8.1949 -7.7952 -7.7616 -7.7498 -7.7470 -7.7394 -7.7350 -3.2702 -3.2692 0.5251 0.8544 3.3411 4.3439 4.4492 4.7274 9.3955 10.3425 10.5868 10.8454 11.2340 11.5317 11.7809 11.8671 k = 0.5000 0.0330 0.5657 ( 2388 PWs) bands (ev): -16.9613 -16.9595 -16.9591 -16.9587 -14.0011 -13.9977 -13.9815 -13.9802 -13.9795 -13.9784 -8.2353 -8.2182 -8.2006 -8.1950 -7.7950 -7.7616 -7.7500 -7.7471 -7.7394 -7.7351 -3.2777 -3.2768 0.5338 0.8631 3.3374 4.3543 4.4401 4.7825 9.3562 10.2606 10.5774 10.8589 11.2404 11.5665 11.8384 11.9384 k = 0.5000 0.0412 0.5541 ( 2388 PWs) bands (ev): -16.9613 -16.9596 -16.9592 -16.9587 -14.0011 -13.9978 -13.9817 -13.9801 -13.9795 -13.9783 -8.2352 -8.2181 -8.2007 -8.1951 -7.7948 -7.7615 -7.7501 -7.7472 -7.7393 -7.7351 -3.2872 -3.2865 0.5447 0.8737 3.3344 4.3508 4.4560 4.8410 9.3088 10.1743 10.5615 10.8555 11.2613 11.6212 11.9037 12.0166 k = 0.5000 0.0495 0.5424 ( 2396 PWs) bands (ev): -16.9613 -16.9596 -16.9592 -16.9587 -14.0011 -13.9978 -13.9819 -13.9801 -13.9795 -13.9782 -8.2351 -8.2180 -8.2009 -8.1952 -7.7946 -7.7615 -7.7502 -7.7474 -7.7393 -7.7353 -3.2985 -3.2980 0.5575 0.8860 3.3331 4.3395 4.4906 4.9021 9.2548 10.0854 10.5393 10.8376 11.2975 11.6929 11.9738 12.0992 k = 0.5000 0.0577 0.5307 ( 2396 PWs) bands (ev): -16.9613 -16.9597 -16.9592 -16.9587 -14.0011 -13.9978 -13.9821 -13.9803 -13.9794 -13.9782 -8.2349 -8.2179 -8.2010 -8.1953 -7.7944 -7.7615 -7.7504 -7.7475 -7.7392 -7.7353 -3.3115 -3.3112 0.5720 0.8995 3.3343 4.3288 4.5354 4.9653 9.1956 9.9950 10.5120 10.8101 11.3465 11.7777 12.0463 12.1842 k = 0.5000 0.0660 0.5191 ( 2396 PWs) bands (ev): -16.9613 -16.9598 -16.9592 -16.9587 -14.0011 -13.9979 -13.9823 -13.9804 -13.9793 -13.9781 -8.2347 -8.2177 -8.2012 -8.1954 -7.7940 -7.7614 -7.7505 -7.7476 -7.7391 -7.7354 -3.3261 -3.3259 0.5879 0.9138 3.3391 4.3220 4.5865 5.0301 9.1321 9.9035 10.4811 10.7774 11.4050 11.8722 12.1190 12.2698 k = 0.5000 0.0742 0.5074 ( 2396 PWs) bands (ev): -16.9613 -16.9599 -16.9592 -16.9587 -14.0011 -13.9979 -13.9825 -13.9806 -13.9792 -13.9780 -8.2344 -8.2176 -8.2014 -8.1956 -7.7937 -7.7614 -7.7507 -7.7478 -7.7390 -7.7355 -3.3422 -3.3420 0.6049 0.9285 3.3482 4.3204 4.6422 5.0962 9.0653 9.8112 10.4485 10.7429 11.4694 11.9737 12.1898 12.3539 k = 0.5000 0.0825 0.4957 ( 2394 PWs) bands (ev): -16.9613 -16.9600 -16.9593 -16.9587 -14.0011 -13.9980 -13.9827 -13.9809 -13.9790 -13.9780 -8.2341 -8.2174 -8.2016 -8.1957 -7.7932 -7.7613 -7.7510 -7.7479 -7.7389 -7.7357 -3.3595 -3.3591 0.6226 0.9430 3.3626 4.3248 4.7014 5.1631 8.9958 9.7182 10.4157 10.7086 11.5364 12.0801 12.2561 12.4343 k = 0.5000 0.0907 0.4841 ( 2392 PWs) bands (ev): -16.9613 -16.9601 -16.9593 -16.9587 -14.0011 -13.9980 -13.9829 -13.9811 -13.9789 -13.9779 -8.2337 -8.2172 -8.2017 -8.1960 -7.7928 -7.7612 -7.7512 -7.7480 -7.7388 -7.7358 -3.3779 -3.3772 0.6409 0.9570 3.3828 4.3354 4.7634 5.2305 8.9239 9.6243 10.3838 10.6759 11.6023 12.1895 12.3159 12.5080 k = 0.5000 0.0990 0.4724 ( 2388 PWs) bands (ev): -16.9613 -16.9602 -16.9593 -16.9587 -14.0011 -13.9981 -13.9831 -13.9813 -13.9787 -13.9778 -8.2333 -8.2170 -8.2019 -8.1962 -7.7922 -7.7611 -7.7515 -7.7482 -7.7387 -7.7359 -3.3970 -3.3962 0.6593 0.9701 3.4094 4.3525 4.8275 5.2980 8.8499 9.5295 10.3540 10.6457 11.6627 12.2990 12.3673 12.5719 k = 0.5000 0.1072 0.4607 ( 2388 PWs) bands (ev): -16.9613 -16.9603 -16.9593 -16.9587 -14.0011 -13.9982 -13.9833 -13.9816 -13.9786 -13.9778 -8.2329 -8.2168 -8.2021 -8.1965 -7.7917 -7.7610 -7.7518 -7.7483 -7.7386 -7.7361 -3.4168 -3.4158 0.6776 0.9819 3.4427 4.3765 4.8930 5.3653 8.7740 9.4335 10.3271 10.6187 11.7122 12.3933 12.4197 12.6251 k = 0.5000 0.1155 0.4491 ( 2392 PWs) bands (ev): -16.9613 -16.9604 -16.9593 -16.9587 -14.0011 -13.9982 -13.9834 -13.9818 -13.9784 -13.9777 -8.2325 -8.2166 -8.2024 -8.1968 -7.7911 -7.7610 -7.7521 -7.7485 -7.7386 -7.7363 -3.4371 -3.4358 0.6956 0.9920 3.4832 4.4072 4.9595 5.4320 8.6961 9.3360 10.3037 10.5953 11.7444 12.4259 12.5066 12.6755 k = 0.5000 0.1237 0.4374 ( 2392 PWs) bands (ev): -16.9613 -16.9605 -16.9594 -16.9587 -14.0011 -13.9983 -13.9836 -13.9821 -13.9783 -13.9776 -8.2320 -8.2164 -8.2026 -8.1972 -7.7905 -7.7609 -7.7525 -7.7486 -7.7385 -7.7364 -3.4575 -3.4561 0.7131 1.0004 3.5308 4.4449 5.0266 5.4977 8.6163 9.2368 10.2845 10.5760 11.7535 12.4276 12.5741 12.7462 k = 0.5000 0.1320 0.4257 ( 2396 PWs) bands (ev): -16.9613 -16.9606 -16.9594 -16.9587 -14.0011 -13.9984 -13.9838 -13.9823 -13.9782 -13.9776 -8.2315 -8.2162 -8.2029 -8.1976 -7.7898 -7.7609 -7.7529 -7.7488 -7.7385 -7.7366 -3.4781 -3.4765 0.7298 1.0068 3.5857 4.4894 5.0938 5.5622 8.5345 9.1356 10.2698 10.5608 11.7361 12.3921 12.6255 12.8445 k = 0.5000 0.1402 0.4141 ( 2394 PWs) bands (ev): -16.9613 -16.9607 -16.9594 -16.9587 -14.0011 -13.9985 -13.9840 -13.9825 -13.9780 -13.9775 -8.2310 -8.2160 -8.2031 -8.1980 -7.7891 -7.7608 -7.7532 -7.7489 -7.7385 -7.7368 -3.4985 -3.4968 0.7457 1.0113 3.6477 4.5406 5.1607 5.6252 8.4504 9.0320 10.2601 10.5499 11.6935 12.3193 12.6827 12.9559 k = 0.5000 0.1485 0.4024 ( 2394 PWs) bands (ev): -16.9613 -16.9608 -16.9594 -16.9587 -14.0011 -13.9986 -13.9841 -13.9828 -13.9779 -13.9775 -8.2304 -8.2157 -8.2034 -8.1985 -7.7883 -7.7608 -7.7536 -7.7491 -7.7384 -7.7370 -3.5187 -3.5168 0.7606 1.0139 3.7166 4.5982 5.2271 5.6863 8.3638 8.9256 10.2556 10.5434 11.6306 12.2194 12.7507 13.0712 k = 0.5000 0.1567 0.3908 ( 2398 PWs) bands (ev): -16.9613 -16.9609 -16.9594 -16.9587 -14.0011 -13.9987 -13.9843 -13.9830 -13.9778 -13.9774 -8.2297 -8.2155 -8.2036 -8.1990 -7.7875 -7.7608 -7.7539 -7.7493 -7.7384 -7.7372 -3.5385 -3.5365 0.7744 1.0146 3.7922 4.6620 5.2925 5.7455 8.2747 8.8162 10.2565 10.5413 11.5539 12.1034 12.8269 13.1859 k = 0.5000 0.1650 0.3791 ( 2396 PWs) bands (ev): -16.9614 -16.9610 -16.9594 -16.9587 -14.0011 -13.9988 -13.9845 -13.9832 -13.9777 -13.9774 -8.2291 -8.2153 -8.2039 -8.1996 -7.7866 -7.7609 -7.7543 -7.7495 -7.7384 -7.7373 -3.5577 -3.5557 0.7873 1.0135 3.8740 4.7314 5.3569 5.8025 8.1828 8.7036 10.2630 10.5433 11.4694 11.9793 12.9074 13.2969 k = 0.5000 0.1732 0.3674 ( 2404 PWs) bands (ev): -16.9614 -16.9611 -16.9594 -16.9588 -14.0011 -13.9990 -13.9846 -13.9835 -13.9776 -13.9773 -8.2284 -8.2151 -8.2042 -8.2002 -7.7858 -7.7610 -7.7546 -7.7498 -7.7384 -7.7375 -3.5762 -3.5742 0.7992 1.0109 3.9614 4.8058 5.4201 5.8574 8.0880 8.5875 10.2750 10.5492 11.3821 11.8527 12.9886 13.4009 k = 0.5000 0.1815 0.3558 ( 2400 PWs) bands (ev): -16.9614 -16.9611 -16.9594 -16.9588 -14.0011 -13.9991 -13.9847 -13.9837 -13.9775 -13.9772 -8.2276 -8.2149 -8.2045 -8.2008 -7.7848 -7.7612 -7.7548 -7.7500 -7.7384 -7.7377 -3.5939 -3.5919 0.8101 1.0069 4.0540 4.8843 5.4822 5.9101 7.9903 8.4679 10.2923 10.5587 11.2959 11.7275 13.0668 13.4937 k = 0.5000 0.1897 0.3441 ( 2398 PWs) bands (ev): -16.9614 -16.9612 -16.9594 -16.9588 -14.0011 -13.9992 -13.9849 -13.9839 -13.9774 -13.9772 -8.2268 -8.2146 -8.2047 -8.2014 -7.7839 -7.7615 -7.7550 -7.7502 -7.7384 -7.7378 -3.6108 -3.6088 0.8201 1.0018 4.1512 4.9657 5.5434 5.9608 7.8896 8.3448 10.3148 10.5710 11.2137 11.6064 13.1384 13.5699 k = 0.5000 0.1979 0.3324 ( 2396 PWs) bands (ev): -16.9615 -16.9613 -16.9594 -16.9588 -14.0011 -13.9993 -13.9850 -13.9841 -13.9773 -13.9771 -8.2260 -8.2144 -8.2050 -8.2021 -7.7829 -7.7618 -7.7551 -7.7504 -7.7384 -7.7379 -3.6266 -3.6246 0.8294 0.9957 4.2521 5.0484 5.6043 6.0098 7.7861 8.2182 10.3419 10.5853 11.1380 11.4915 13.1995 13.6230 k = 0.5000 0.2062 0.3208 ( 2396 PWs) bands (ev): -16.9615 -16.9614 -16.9594 -16.9589 -14.0011 -13.9995 -13.9851 -13.9843 -13.9772 -13.9771 -8.2252 -8.2143 -8.2052 -8.2028 -7.7818 -7.7623 -7.7552 -7.7507 -7.7384 -7.7380 -3.6413 -3.6394 0.8379 0.9888 4.3561 5.1302 5.6663 6.0575 7.6801 8.0884 10.3729 10.6004 11.0707 11.3843 13.2466 13.6472 k = 0.5000 0.2144 0.3091 ( 2398 PWs) bands (ev): -16.9615 -16.9614 -16.9594 -16.9589 -14.0011 -13.9996 -13.9852 -13.9844 -13.9771 -13.9770 -8.2243 -8.2141 -8.2055 -8.2035 -7.7808 -7.7629 -7.7552 -7.7509 -7.7384 -7.7381 -3.6548 -3.6531 0.8459 0.9813 4.4621 5.2080 5.7310 6.1044 7.5721 7.9557 10.4070 10.6145 11.0139 11.2861 13.2768 13.6404 k = 0.5000 0.2227 0.2974 ( 2398 PWs) bands (ev): -16.9615 -16.9615 -16.9594 -16.9589 -14.0010 -13.9997 -13.9852 -13.9846 -13.9770 -13.9770 -8.2234 -8.2141 -8.2057 -8.2041 -7.7797 -7.7635 -7.7551 -7.7512 -7.7384 -7.7382 -3.6671 -3.6655 0.8534 0.9734 4.5693 5.2781 5.8011 6.1510 7.4627 7.8204 10.4429 10.6257 10.9692 11.1978 13.2888 13.6058 k = 0.5000 0.2309 0.2858 ( 2404 PWs) bands (ev): -16.9616 -16.9615 -16.9594 -16.9589 -14.0010 -13.9998 -13.9853 -13.9847 -13.9770 -13.9769 -8.2226 -8.2141 -8.2060 -8.2048 -7.7787 -7.7643 -7.7551 -7.7515 -7.7385 -7.7383 -3.6781 -3.6766 0.8606 0.9652 4.6765 5.3367 5.8790 6.1982 7.3527 7.6830 10.4789 10.6320 10.9380 11.1205 13.2840 13.5508 k = 0.5000 0.2392 0.2741 ( 2400 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0010 -14.0000 -13.9853 -13.9849 -13.9769 -13.9769 -8.2217 -8.2141 -8.2062 -8.2054 -7.7775 -7.7651 -7.7549 -7.7518 -7.7384 -7.7384 -3.6876 -3.6864 0.8675 0.9569 4.7823 5.3805 5.9667 6.2468 7.2432 7.5442 10.5132 10.6324 10.9202 11.0552 13.2660 13.4844 k = 0.5000 0.2474 0.2624 ( 2402 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0001 -13.9854 -13.9850 -13.9769 -13.9769 -8.2208 -8.2142 -8.2065 -8.2059 -7.7765 -7.7660 -7.7547 -7.7521 -7.7385 -7.7384 -3.6958 -3.6947 0.8743 0.9486 4.8855 5.4077 6.0647 6.2975 7.1356 7.4045 10.5434 10.6280 10.9134 11.0029 13.2404 13.4143 k = 0.5000 0.2557 0.2508 ( 2400 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0002 -13.9854 -13.9851 -13.9768 -13.9768 -8.2199 -8.2144 -8.2067 -8.2064 -7.7753 -7.7669 -7.7545 -7.7524 -7.7385 -7.7385 -3.7025 -3.7016 0.8811 0.9403 4.9843 5.4179 6.1717 6.3510 7.0313 7.2649 10.5670 10.6213 10.9137 10.9646 13.2128 13.3467 k = 0.5000 0.2639 0.2391 ( 2398 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9591 -14.0008 -14.0003 -13.9854 -13.9852 -13.9768 -13.9768 -8.2190 -8.2148 -8.2068 -8.2067 -7.7742 -7.7678 -7.7543 -7.7526 -7.7385 -7.7385 -3.7078 -3.7071 0.8878 0.9322 5.0771 5.4115 6.2855 6.4079 6.9326 7.1265 10.5827 10.6147 10.9171 10.9401 13.1886 13.2862 k = 0.5000 0.2722 0.2275 ( 2388 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0008 -14.0004 -13.9854 -13.9852 -13.9768 -13.9768 -8.2181 -8.2152 -8.2069 -8.2069 -7.7730 -7.7688 -7.7539 -7.7528 -7.7385 -7.7385 -3.7115 -3.7110 0.8947 0.9243 5.1620 5.3894 6.4017 6.4674 6.8433 6.9915 10.5914 10.6093 10.9205 10.9276 13.1725 13.2362 k = 0.5000 0.2804 0.2158 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0007 -14.0005 -13.9854 -13.9853 -13.9768 -13.9768 -8.2173 -8.2158 -8.2070 -8.2070 -7.7720 -7.7698 -7.7537 -7.7532 -7.7385 -7.7385 -3.7137 -3.7134 0.9018 0.9165 5.2373 5.3522 6.5083 6.5254 6.7749 6.8656 10.5962 10.6046 10.9223 10.9232 13.1676 13.1991 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9854 -13.9854 -13.9768 -13.9768 -8.2165 -8.2165 -8.2071 -8.2071 -7.7709 -7.7709 -7.7534 -7.7534 -7.7385 -7.7385 -3.7143 -3.7143 0.9091 0.9091 5.3011 5.3011 6.5588 6.5588 6.7732 6.7732 10.6002 10.6002 10.9226 10.9226 13.1761 13.1761 k = 0.5000 0.2887 0.2041 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9592 -14.0006 -14.0006 -13.9854 -13.9854 -13.9768 -13.9768 -8.2165 -8.2165 -8.2071 -8.2071 -7.7709 -7.7709 -7.7534 -7.7534 -7.7385 -7.7385 -3.7143 -3.7143 0.9091 0.9091 5.3011 5.3011 6.5588 6.5588 6.7732 6.7732 10.6002 10.6002 10.9226 10.9226 13.1761 13.1761 k = 0.4958 0.2863 0.2177 ( 2392 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0007 -14.0005 -13.9854 -13.9853 -13.9768 -13.9768 -8.2173 -8.2158 -8.2070 -8.2070 -7.7720 -7.7698 -7.7537 -7.7532 -7.7385 -7.7385 -3.7136 -3.7134 0.9017 0.9166 5.2365 5.3527 6.5074 6.5248 6.7754 6.8668 10.5962 10.6046 10.9227 10.9228 13.1675 13.1994 k = 0.4917 0.2839 0.2313 ( 2389 PWs) bands (ev): -16.9617 -16.9617 -16.9592 -16.9591 -14.0008 -14.0004 -13.9854 -13.9852 -13.9768 -13.9768 -8.2181 -8.2152 -8.2069 -8.2069 -7.7731 -7.7688 -7.7540 -7.7529 -7.7385 -7.7385 -3.7114 -3.7109 0.8946 0.9244 5.1604 5.3900 6.3997 6.4657 6.8452 6.9941 10.5918 10.6088 10.9236 10.9246 13.1727 13.2371 k = 0.4875 0.2815 0.2449 ( 2399 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9591 -14.0008 -14.0003 -13.9854 -13.9852 -13.9768 -13.9768 -8.2190 -8.2148 -8.2068 -8.2067 -7.7742 -7.7678 -7.7543 -7.7526 -7.7385 -7.7385 -3.7076 -3.7069 0.8876 0.9324 5.0743 5.4119 6.2832 6.4045 6.9364 7.1302 10.5855 10.6112 10.9277 10.9306 13.1893 13.2879 k = 0.4833 0.2791 0.2586 ( 2399 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0002 -13.9854 -13.9851 -13.9768 -13.9768 -8.2199 -8.2144 -8.2067 -8.2063 -7.7754 -7.7668 -7.7545 -7.7523 -7.7385 -7.7385 -3.7023 -3.7014 0.8808 0.9407 4.9803 5.4175 6.1703 6.3454 7.0376 7.2691 10.5760 10.6094 10.9383 10.9438 13.2139 13.3493 k = 0.4792 0.2766 0.2722 ( 2405 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0009 -14.0001 -13.9854 -13.9850 -13.9769 -13.9769 -8.2208 -8.2142 -8.2065 -8.2059 -7.7765 -7.7659 -7.7547 -7.7521 -7.7385 -7.7385 -3.6954 -3.6943 0.8740 0.9490 4.8801 5.4058 6.0658 6.2888 7.1448 7.4082 10.5624 10.6016 10.9589 10.9668 13.2416 13.4177 k = 0.4750 0.2742 0.2858 ( 2398 PWs) bands (ev): -16.9616 -16.9616 -16.9593 -16.9590 -14.0010 -14.0000 -13.9853 -13.9849 -13.9769 -13.9769 -8.2217 -8.2140 -8.2062 -8.2053 -7.7776 -7.7650 -7.7549 -7.7517 -7.7384 -7.7384 -3.6871 -3.6858 0.8671 0.9574 4.7755 5.3759 5.9728 6.2344 7.2557 7.5457 10.5455 10.5875 10.9913 11.0007 13.2669 13.4881 k = 0.4708 0.2718 0.2994 ( 2400 PWs) bands (ev): -16.9615 -16.9615 -16.9594 -16.9589 -14.0010 -13.9998 -13.9853 -13.9847 -13.9770 -13.9769 -8.2226 -8.2140 -8.2060 -8.2047 -7.7787 -7.7642 -7.7551 -7.7515 -7.7384 -7.7384 -3.6773 -3.6758 0.8601 0.9658 4.6680 5.3280 5.8929 6.1817 7.3684 7.6803 10.5273 10.5688 11.0356 11.0457 13.2832 13.5536 k = 0.4667 0.2694 0.3130 ( 2402 PWs) bands (ev): -16.9615 -16.9615 -16.9594 -16.9589 -14.0010 -13.9997 -13.9852 -13.9846 -13.9770 -13.9770 -8.2235 -8.2141 -8.2058 -8.2041 -7.7798 -7.7635 -7.7552 -7.7512 -7.7383 -7.7383 -3.6661 -3.6645 0.8528 0.9740 4.5590 5.2642 5.8258 6.1303 7.4810 7.8101 10.5107 10.5479 11.0908 11.1009 13.2846 13.6052 k = 0.4625 0.2670 0.3266 ( 2402 PWs) bands (ev): -16.9615 -16.9614 -16.9594 -16.9589 -14.0011 -13.9996 -13.9851 -13.9844 -13.9771 -13.9771 -8.2244 -8.2141 -8.2056 -8.2034 -7.7809 -7.7629 -7.7552 -7.7509 -7.7383 -7.7383 -3.6536 -3.6519 0.8452 0.9820 4.4499 5.1880 5.7690 6.0798 7.5918 7.9337 10.4986 10.5277 11.1558 11.1654 13.2669 13.6323 k = 0.4583 0.2646 0.3402 ( 2398 PWs) bands (ev): -16.9614 -16.9614 -16.9594 -16.9589 -14.0011 -13.9995 -13.9851 -13.9842 -13.9771 -13.9771 -8.2253 -8.2142 -8.2053 -8.2026 -7.7819 -7.7623 -7.7552 -7.7506 -7.7383 -7.7382 -3.6398 -3.6380 0.8370 0.9894 4.3416 5.1039 5.7197 6.0300 7.6989 8.0490 10.4939 10.5108 11.2291 11.2383 13.2286 13.6258 k = 0.4542 0.2622 0.3538 ( 2394 PWs) bands (ev): -16.9614 -16.9613 -16.9594 -16.9588 -14.0011 -13.9993 -13.9850 -13.9841 -13.9772 -13.9772 -8.2261 -8.2144 -8.2051 -8.2019 -7.7829 -7.7619 -7.7551 -7.7503 -7.7382 -7.7381 -3.6249 -3.6229 0.8283 0.9962 4.2353 5.0157 5.6750 5.9807 7.8006 8.1544 10.4994 10.4995 11.3098 11.3185 13.1710 13.5824 k = 0.4500 0.2598 0.3674 ( 2400 PWs) bands (ev): -16.9614 -16.9613 -16.9594 -16.9588 -14.0011 -13.9992 -13.9848 -13.9839 -13.9773 -13.9772 -8.2269 -8.2146 -8.2049 -8.2013 -7.7839 -7.7616 -7.7549 -7.7501 -7.7381 -7.7380 -3.6088 -3.6068 0.8188 1.0022 4.1317 4.9266 5.6330 5.9320 7.8954 8.2479 10.4954 10.5178 11.3965 11.4052 13.0977 13.5063 k = 0.4458 0.2574 0.3810 ( 2396 PWs) bands (ev): -16.9613 -16.9612 -16.9594 -16.9588 -14.0011 -13.9991 -13.9847 -13.9837 -13.9774 -13.9773 -8.2277 -8.2147 -8.2046 -8.2006 -7.7849 -7.7614 -7.7546 -7.7499 -7.7381 -7.7379 -3.5917 -3.5897 0.8084 1.0070 4.0317 4.8386 5.5926 5.8839 7.9817 8.3282 10.5003 10.5507 11.4884 11.4977 13.0127 13.4053 k = 0.4417 0.2550 0.3946 ( 2397 PWs) bands (ev): -16.9613 -16.9612 -16.9594 -16.9588 -14.0011 -13.9990 -13.9846 -13.9834 -13.9775 -13.9774 -8.2284 -8.2149 -8.2045 -8.1999 -7.7858 -7.7612 -7.7544 -7.7497 -7.7380 -7.7378 -3.5738 -3.5717 0.7971 1.0106 3.9361 4.7535 5.5530 5.8363 8.0583 8.3943 10.5148 10.5993 11.5842 11.5949 12.9206 13.2877 k = 0.4375 0.2526 0.4082 ( 2390 PWs) bands (ev): -16.9612 -16.9611 -16.9594 -16.9587 -14.0011 -13.9989 -13.9844 -13.9832 -13.9776 -13.9775 -8.2291 -8.2151 -8.2042 -8.1993 -7.7866 -7.7612 -7.7540 -7.7494 -7.7379 -7.7377 -3.5550 -3.5530 0.7848 1.0126 3.8456 4.6724 5.5138 5.7895 8.1244 8.4459 10.5392 10.6640 11.6822 11.6960 12.8261 13.1601 k = 0.4333 0.2502 0.4219 ( 2388 PWs) bands (ev): -16.9612 -16.9610 -16.9594 -16.9587 -14.0011 -13.9988 -13.9843 -13.9830 -13.9777 -13.9775 -8.2297 -8.2153 -8.2040 -8.1987 -7.7874 -7.7612 -7.7536 -7.7492 -7.7379 -7.7376 -3.5357 -3.5337 0.7714 1.0128 3.7608 4.5960 5.4751 5.7436 8.1793 8.4836 10.5727 10.7439 11.7802 11.7998 12.7342 13.0277 k = 0.4292 0.2478 0.4355 ( 2388 PWs) bands (ev): -16.9612 -16.9610 -16.9594 -16.9587 -14.0011 -13.9987 -13.9841 -13.9828 -13.9778 -13.9776 -8.2304 -8.2155 -8.2038 -8.1982 -7.7881 -7.7613 -7.7532 -7.7490 -7.7378 -7.7375 -3.5158 -3.5140 0.7570 1.0110 3.6823 4.5251 5.4367 5.6987 8.2233 8.5085 10.6135 10.8371 11.8745 11.9047 12.6514 12.8952 k = 0.4250 0.2454 0.4491 ( 2390 PWs) bands (ev): -16.9612 -16.9609 -16.9593 -16.9587 -14.0011 -13.9986 -13.9840 -13.9825 -13.9779 -13.9777 -8.2309 -8.2157 -8.2037 -8.1977 -7.7888 -7.7615 -7.7528 -7.7489 -7.7378 -7.7374 -3.4957 -3.4939 0.7414 1.0070 3.6107 4.4602 5.3989 5.6549 8.2568 8.5224 10.6588 10.9409 11.9589 12.0079 12.5871 12.7678 k = 0.4208 0.2430 0.4627 ( 2392 PWs) bands (ev): -16.9612 -16.9608 -16.9593 -16.9587 -14.0011 -13.9985 -13.9838 -13.9823 -13.9780 -13.9777 -8.2315 -8.2159 -8.2035 -8.1973 -7.7895 -7.7617 -7.7524 -7.7487 -7.7377 -7.7373 -3.4754 -3.4738 0.7249 1.0007 3.5463 4.4015 5.3617 5.6124 8.2808 8.5269 10.7044 11.0510 12.0236 12.1037 12.5546 12.6540 k = 0.4167 0.2406 0.4763 ( 2397 PWs) bands (ev): -16.9611 -16.9608 -16.9593 -16.9587 -14.0011 -13.9985 -13.9836 -13.9821 -13.9780 -13.9778 -8.2320 -8.2161 -8.2034 -8.1970 -7.7901 -7.7619 -7.7520 -7.7486 -7.7377 -7.7372 -3.4551 -3.4537 0.7075 0.9921 3.4897 4.3494 5.3254 5.5714 8.2964 8.5241 10.7447 11.1619 12.0601 12.1779 12.5661 12.5717 k = 0.4125 0.2382 0.4899 ( 2395 PWs) bands (ev): -16.9611 -16.9607 -16.9592 -16.9586 -14.0011 -13.9984 -13.9834 -13.9818 -13.9781 -13.9779 -8.2324 -8.2162 -8.2033 -8.1966 -7.7906 -7.7622 -7.7516 -7.7484 -7.7377 -7.7371 -3.4351 -3.4339 0.6894 0.9812 3.4411 4.3040 5.2900 5.5320 8.3048 8.5155 10.7736 11.2644 12.0735 12.2052 12.5527 12.6211 k = 0.4083 0.2358 0.5035 ( 2387 PWs) bands (ev): -16.9611 -16.9607 -16.9592 -16.9586 -14.0011 -13.9984 -13.9833 -13.9816 -13.9782 -13.9779 -8.2327 -8.2163 -8.2031 -8.1963 -7.7910 -7.7624 -7.7511 -7.7482 -7.7376 -7.7370 -3.4156 -3.4146 0.6708 0.9681 3.4005 4.2654 5.2558 5.4944 8.3073 8.5028 10.7849 11.3448 12.0815 12.1911 12.6032 12.7059 k = 0.4042 0.2333 0.5171 ( 2383 PWs) bands (ev): -16.9611 -16.9606 -16.9591 -16.9586 -14.0011 -13.9984 -13.9831 -13.9814 -13.9783 -13.9779 -8.2330 -8.2165 -8.2030 -8.1960 -7.7914 -7.7626 -7.7507 -7.7481 -7.7376 -7.7369 -3.3968 -3.3960 0.6521 0.9531 3.3682 4.2336 5.2230 5.4586 8.3053 8.4872 10.7743 11.3842 12.0990 12.1863 12.6880 12.8070 k = 0.4000 0.2309 0.5307 ( 2383 PWs) bands (ev): -16.9611 -16.9606 -16.9591 -16.9586 -14.0011 -13.9983 -13.9829 -13.9812 -13.9784 -13.9780 -8.2332 -8.2166 -8.2029 -8.1958 -7.7917 -7.7629 -7.7503 -7.7480 -7.7376 -7.7369 -3.3790 -3.3783 0.6336 0.9366 3.3439 4.2085 5.1917 5.4248 8.2997 8.4697 10.7408 11.3702 12.1325 12.2237 12.7834 12.9162 k = 0.3958 0.2285 0.5443 ( 2379 PWs) bands (ev): -16.9611 -16.9605 -16.9590 -16.9586 -14.0011 -13.9983 -13.9828 -13.9810 -13.9784 -13.9780 -8.2334 -8.2168 -8.2028 -8.1956 -7.7919 -7.7632 -7.7499 -7.7478 -7.7376 -7.7368 -3.3624 -3.3619 0.6157 0.9189 3.3276 4.1899 5.1621 5.3932 8.2916 8.4513 10.6863 11.3092 12.1816 12.3029 12.8798 13.0286 k = 0.3917 0.2261 0.5579 ( 2383 PWs) bands (ev): -16.9611 -16.9605 -16.9590 -16.9586 -14.0011 -13.9984 -13.9827 -13.9809 -13.9784 -13.9780 -8.2336 -8.2169 -8.2028 -8.1955 -7.7921 -7.7636 -7.7496 -7.7477 -7.7376 -7.7368 -3.3473 -3.3470 0.5988 0.9007 3.3190 4.1777 5.1343 5.3638 8.2819 8.4326 10.6148 11.2175 12.2418 12.4076 12.9728 13.1410 k = 0.3875 0.2237 0.5715 ( 2388 PWs) bands (ev): -16.9611 -16.9605 -16.9589 -16.9586 -14.0011 -13.9984 -13.9825 -13.9807 -13.9784 -13.9781 -8.2337 -8.2171 -8.2028 -8.1955 -7.7922 -7.7639 -7.7493 -7.7477 -7.7377 -7.7368 -3.3339 -3.3338 0.5833 0.8826 3.3176 4.1717 5.1086 5.3368 8.2712 8.4143 10.5305 11.1088 12.3074 12.5214 13.0603 13.2504 k = 0.3833 0.2213 0.5852 ( 2388 PWs) bands (ev): -16.9611 -16.9604 -16.9589 -16.9586 -14.0011 -13.9984 -13.9824 -13.9806 -13.9784 -13.9781 -8.2337 -8.2172 -8.2027 -8.1954 -7.7923 -7.7643 -7.7490 -7.7476 -7.7378 -7.7368 -3.3226 -3.3225 0.5699 0.8651 3.3232 4.1715 5.0850 5.3123 8.2600 8.3967 10.4373 10.9914 12.3729 12.6320 13.1417 13.3536 k = 0.3792 0.2189 0.5988 ( 2386 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9823 -13.9806 -13.9784 -13.9781 -8.2337 -8.2173 -8.2027 -8.1954 -7.7922 -7.7646 -7.7487 -7.7475 -7.7378 -7.7367 -3.3136 -3.3134 0.5588 0.8490 3.3352 4.1768 5.0638 5.2904 8.2490 8.3804 10.3382 10.8698 12.4337 12.7296 13.2176 13.4467 k = 0.3750 0.2165 0.6124 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.6250-0.0722 0.4082 ( 2382 PWs) bands (ev): -16.9612 -16.9604 -16.9588 -16.9586 -14.0011 -13.9985 -13.9822 -13.9806 -13.9783 -13.9781 -8.2336 -8.2174 -8.2027 -8.1954 -7.7921 -7.7650 -7.7484 -7.7473 -7.7379 -7.7368 -3.3070 -3.3067 0.5508 0.8349 3.3532 4.1873 5.0451 5.2711 8.2385 8.3654 10.2356 10.7467 12.4863 12.8070 13.2891 13.5260 k = 0.6181-0.0842 0.4082 ( 2386 PWs) bands (ev): -16.9612 -16.9604 -16.9587 -16.9586 -14.0012 -13.9986 -13.9821 -13.9806 -13.9782 -13.9780 -8.2334 -8.2176 -8.2027 -8.1956 -7.7919 -7.7656 -7.7479 -7.7472 -7.7380 -7.7368 -3.2990 -3.2986 0.5410 0.8139 3.3906 4.2104 5.0176 5.2426 8.2214 8.3422 10.0612 10.5415 12.5689 12.9180 13.4057 13.6458 k = 0.6111-0.0962 0.4082 ( 2388 PWs) bands (ev): -16.9612 -16.9604 -16.9586 -16.9585 -14.0012 -13.9988 -13.9820 -13.9806 -13.9781 -13.9780 -8.2332 -8.2178 -8.2026 -8.1958 -7.7917 -7.7662 -7.7474 -7.7470 -7.7382 -7.7369 -3.2924 -3.2919 0.5330 0.7937 3.4333 4.2364 4.9936 5.2167 8.2040 8.3196 9.8854 10.3377 12.6570 13.0302 13.5237 13.7666 k = 0.6042-0.1083 0.4082 ( 2390 PWs) bands (ev): -16.9612 -16.9604 -16.9586 -16.9585 -14.0012 -13.9989 -13.9819 -13.9806 -13.9780 -13.9779 -8.2329 -8.2181 -8.2026 -8.1960 -7.7913 -7.7669 -7.7469 -7.7468 -7.7384 -7.7370 -3.2870 -3.2864 0.5266 0.7742 3.4806 4.2641 4.9736 5.1937 8.1867 8.2978 9.7103 10.1367 12.7495 13.1429 13.6428 13.8880 k = 0.5972-0.1203 0.4082 ( 2386 PWs) bands (ev): -16.9613 -16.9604 -16.9585 -16.9585 -14.0013 -13.9991 -13.9818 -13.9806 -13.9779 -13.9778 -8.2325 -8.2183 -8.2026 -8.1962 -7.7909 -7.7676 -7.7466 -7.7464 -7.7386 -7.7371 -3.2826 -3.2820 0.5216 0.7554 3.5321 4.2925 4.9585 5.1737 8.1693 8.2769 9.5377 9.9392 12.8454 13.2549 13.7630 14.0097 k = 0.5903-0.1323 0.4082 ( 2390 PWs) bands (ev): -16.9613 -16.9605 -16.9585 -16.9585 -14.0013 -13.9992 -13.9817 -13.9806 -13.9778 -13.9777 -8.2322 -8.2186 -8.2025 -8.1965 -7.7904 -7.7684 -7.7464 -7.7459 -7.7388 -7.7373 -3.2793 -3.2787 0.5180 0.7372 3.5872 4.3200 4.9491 5.1569 8.1521 8.2570 9.3691 9.7463 12.9440 13.3653 13.8842 14.1311 k = 0.5833-0.1443 0.4082 ( 2390 PWs) bands (ev): -16.9613 -16.9605 -16.9585 -16.9584 -14.0013 -13.9994 -13.9816 -13.9807 -13.9777 -13.9775 -8.2317 -8.2189 -8.2025 -8.1967 -7.7898 -7.7691 -7.7462 -7.7454 -7.7391 -7.7374 -3.2768 -3.2761 0.5156 0.7196 3.6451 4.3452 4.9462 5.1434 8.1350 8.2383 9.2062 9.5587 13.0445 13.4730 14.0064 14.2518 k = 0.5764-0.1564 0.4082 ( 2390 PWs) bands (ev): -16.9613 -16.9605 -16.9585 -16.9584 -14.0014 -13.9995 -13.9815 -13.9807 -13.9777 -13.9774 -8.2313 -8.2192 -8.2024 -8.1970 -7.7892 -7.7699 -7.7459 -7.7449 -7.7393 -7.7376 -3.2750 -3.2744 0.5143 0.7026 3.7051 4.3665 4.9507 5.1334 8.1181 8.2207 9.0505 9.3772 13.1460 13.5766 14.1294 14.3711 k = 0.5694-0.1684 0.4082 ( 2408 PWs) bands (ev): -16.9613 -16.9606 -16.9584 -16.9584 -14.0014 -13.9997 -13.9815 -13.9808 -13.9776 -13.9773 -8.2308 -8.2196 -8.2024 -8.1975 -7.7886 -7.7708 -7.7458 -7.7446 -7.7397 -7.7378 -3.2738 -3.2732 0.5140 0.6862 3.7663 4.3825 4.9627 5.1271 8.1011 8.2044 8.9036 9.2027 13.2479 13.6748 14.2530 14.4884 k = 0.5625-0.1804 0.4082 ( 2412 PWs) bands (ev): -16.9613 -16.9606 -16.9584 -16.9583 -14.0014 -13.9998 -13.9814 -13.9808 -13.9775 -13.9772 -8.2303 -8.2200 -8.2023 -8.1978 -7.7879 -7.7717 -7.7456 -7.7441 -7.7400 -7.7380 -3.2730 -3.2725 0.5147 0.6704 3.8279 4.3926 4.9820 5.1243 8.0841 8.1894 8.7671 9.0362 13.3491 13.7660 14.3771 14.6029 k = 0.5556-0.1925 0.4082 ( 2410 PWs) bands (ev): -16.9613 -16.9607 -16.9584 -16.9583 -14.0014 -14.0000 -13.9814 -13.9809 -13.9774 -13.9771 -8.2297 -8.2204 -8.2022 -8.1981 -7.7871 -7.7726 -7.7453 -7.7437 -7.7403 -7.7382 -3.2727 -3.2722 0.5164 0.6552 3.8887 4.3966 5.0072 5.1252 8.0669 8.1757 8.6429 8.8786 13.4489 13.8487 14.5011 14.7139 k = 0.5486-0.2045 0.4082 ( 2410 PWs) bands (ev): -16.9613 -16.9607 -16.9584 -16.9583 -14.0014 -14.0001 -13.9814 -13.9809 -13.9773 -13.9770 -8.2291 -8.2209 -8.2021 -8.1985 -7.7864 -7.7734 -7.7451 -7.7433 -7.7406 -7.7384 -3.2726 -3.2721 0.5189 0.6408 3.9481 4.3950 5.0366 5.1295 8.0492 8.1632 8.5329 8.7313 13.5462 13.9213 14.6242 14.8201 k = 0.5417-0.2165 0.4082 ( 2406 PWs) bands (ev): -16.9613 -16.9608 -16.9583 -16.9583 -14.0014 -14.0003 -13.9813 -13.9809 -13.9772 -13.9769 -8.2285 -8.2213 -8.2019 -8.1988 -7.7855 -7.7743 -7.7448 -7.7428 -7.7408 -7.7386 -3.2727 -3.2723 0.5223 0.6270 4.0050 4.3883 5.0679 5.1367 8.0313 8.1516 8.4388 8.5959 13.6399 13.9823 14.7452 14.9202 k = 0.5347-0.2285 0.4082 ( 2406 PWs) bands (ev): -16.9612 -16.9608 -16.9583 -16.9583 -14.0013 -14.0004 -13.9813 -13.9810 -13.9771 -13.9769 -8.2279 -8.2218 -8.2018 -8.1991 -7.7846 -7.7753 -7.7445 -7.7425 -7.7411 -7.7389 -3.2729 -3.2725 0.5266 0.6140 4.0587 4.3772 5.0987 5.1462 8.0138 8.1404 8.3619 8.4743 13.7286 14.0302 14.8620 15.0125 k = 0.5278-0.2406 0.4082 ( 2406 PWs) bands (ev): -16.9612 -16.9609 -16.9583 -16.9582 -14.0013 -14.0006 -13.9813 -13.9810 -13.9770 -13.9768 -8.2272 -8.2223 -8.2016 -8.1995 -7.7837 -7.7762 -7.7442 -7.7423 -7.7412 -7.7391 -3.2731 -3.2729 0.5316 0.6016 4.1087 4.3622 5.1268 5.1570 7.9983 8.1281 8.3022 8.3696 13.8110 14.0639 14.9719 15.0946 k = 0.5208-0.2526 0.4082 ( 2402 PWs) bands (ev): -16.9612 -16.9609 -16.9583 -16.9582 -14.0013 -14.0007 -13.9813 -13.9811 -13.9769 -13.9768 -8.2266 -8.2229 -8.2014 -8.1998 -7.7828 -7.7771 -7.7439 -7.7423 -7.7411 -7.7394 -3.2734 -3.2732 0.5376 0.5901 4.1546 4.3435 5.1504 5.1678 7.9880 8.1113 8.2584 8.2868 13.8855 14.0825 15.0706 15.1633 k = 0.5139-0.2646 0.4082 ( 2410 PWs) bands (ev): -16.9611 -16.9610 -16.9583 -16.9582 -14.0012 -14.0008 -13.9812 -13.9811 -13.9769 -13.9768 -8.2260 -8.2235 -8.2012 -8.2001 -7.7819 -7.7781 -7.7436 -7.7425 -7.7410 -7.7397 -3.2736 -3.2734 0.5443 0.5793 4.1961 4.3215 5.1682 5.1769 7.9861 8.0851 8.2284 8.2327 13.9506 14.0855 15.1527 15.2143 k = 0.5069-0.2766 0.4082 ( 2410 PWs) bands (ev): -16.9611 -16.9610 -16.9582 -16.9582 -14.0011 -14.0009 -13.9812 -13.9811 -13.9768 -13.9768 -8.2253 -8.2241 -8.2009 -8.2004 -7.7810 -7.7791 -7.7433 -7.7428 -7.7406 -7.7400 -3.2737 -3.2736 0.5518 0.5694 4.2334 4.2959 5.1794 5.1829 7.9958 8.0505 8.2076 8.2101 14.0045 14.0732 15.2117 15.2423 k = 0.5000-0.2887 0.4082 ( 2402 PWs) bands (ev): -16.9611 -16.9611 -16.9582 -16.9582 -14.0010 -14.0010 -13.9812 -13.9812 -13.9768 -13.9768 -8.2246 -8.2246 -8.2007 -8.2007 -7.7800 -7.7800 -7.7430 -7.7430 -7.7403 -7.7403 -3.2737 -3.2737 0.5602 0.5602 4.2666 4.2666 5.1841 5.1841 8.0180 8.0180 8.2025 8.2025 14.0458 14.0458 15.2422 15.2422 Writing output data file GaBi.save init_run : 3.37s CPU 13.29s WALL ( 1 calls) electrons : 181.32s CPU 185.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.41s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 181.28s CPU 185.61s WALL ( 1 calls) v_of_rho : 0.16s CPU 0.93s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.15s CPU 0.59s WALL ( 1 calls) newd : 0.29s CPU 0.63s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.15s WALL ( 328 calls) cegterg : 167.32s CPU 169.16s WALL ( 509 calls) Called by sum_band: Called by *egterg: h_psi : 86.16s CPU 90.34s WALL ( 7627 calls) s_psi : 6.69s CPU 7.07s WALL ( 7627 calls) g_psi : 0.18s CPU 0.21s WALL ( 6790 calls) cdiaghg : 52.63s CPU 51.58s WALL ( 7118 calls) cegterg:over : 15.20s CPU 13.23s WALL ( 6790 calls) cegterg:upda : 1.39s CPU 2.76s WALL ( 6790 calls) cegterg:last : 1.84s CPU 2.35s WALL ( 1493 calls) Called by h_psi: h_psi:vloc : 73.74s CPU 77.36s WALL ( 7627 calls) h_psi:vnl : 12.36s CPU 12.76s WALL ( 7627 calls) add_vuspsi : 3.01s CPU 5.06s WALL ( 7627 calls) General routines calbec : 9.32s CPU 7.66s WALL ( 7627 calls) fft : 0.33s CPU 1.13s WALL ( 19 calls) ffts : 0.01s CPU 0.01s WALL ( 4 calls) fftw : 66.96s CPU 69.38s WALL ( 620040 calls) interpolate : 0.03s CPU 0.05s WALL ( 4 calls) davcio : 0.03s CPU 0.93s WALL ( 656 calls) Parallel routines fft_scatter : 43.91s CPU 45.38s WALL ( 620063 calls) PWSCF : 3m35.08s CPU 4m40.78s WALL This run was terminated on: 13:51: 1 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=