Program PWSCF v.5.1.1 starts on 25Aug2015 at 22:11:57 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: ./MgTe.save/ file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 42 25 7 1242 582 92 Max 43 26 8 1245 603 96 Sum 2017 1237 361 59679 28571 4477 bravais-lattice index = 14 lattice parameter (alat) = 8.7083 a.u. unit-cell volume = 466.9600 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.708263 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 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= 327 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 -0.0058913 0.0083316), wk = 0.0030581 k( 3) = ( 0.0204082 -0.0117827 0.0166632), wk = 0.0030581 k( 4) = ( 0.0306122 -0.0176740 0.0249948), wk = 0.0030581 k( 5) = ( 0.0408163 -0.0235653 0.0333264), wk = 0.0030581 k( 6) = ( 0.0510204 -0.0294566 0.0416580), wk = 0.0030581 k( 7) = ( 0.0612245 -0.0353480 0.0499896), wk = 0.0030581 k( 8) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0030581 k( 9) = ( 0.0816327 -0.0471306 0.0666528), wk = 0.0030581 k( 10) = ( 0.0918367 -0.0530220 0.0749844), wk = 0.0030581 k( 11) = ( 0.1020408 -0.0589133 0.0833160), wk = 0.0030581 k( 12) = ( 0.1122449 -0.0648046 0.0916476), wk = 0.0030581 k( 13) = ( 0.1224490 -0.0706960 0.0999792), wk = 0.0030581 k( 14) = ( 0.1326531 -0.0765873 0.1083108), wk = 0.0030581 k( 15) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0030581 k( 16) = ( 0.1530612 -0.0883699 0.1249740), wk = 0.0030581 k( 17) = ( 0.1632653 -0.0942613 0.1333056), wk = 0.0030581 k( 18) = ( 0.1734694 -0.1001526 0.1416372), wk = 0.0030581 k( 19) = ( 0.1836735 -0.1060439 0.1499688), wk = 0.0030581 k( 20) = ( 0.1938776 -0.1119353 0.1583004), wk = 0.0030581 k( 21) = ( 0.2040816 -0.1178266 0.1666320), wk = 0.0030581 k( 22) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0030581 k( 23) = ( 0.2244898 -0.1296092 0.1832952), wk = 0.0030581 k( 24) = ( 0.2346939 -0.1355006 0.1916268), wk = 0.0030581 k( 25) = ( 0.2448980 -0.1413919 0.1999583), wk = 0.0030581 k( 26) = ( 0.2551020 -0.1472832 0.2082899), wk = 0.0030581 k( 27) = ( 0.2653061 -0.1531746 0.2166215), wk = 0.0030581 k( 28) = ( 0.2755102 -0.1590659 0.2249531), wk = 0.0030581 k( 29) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0030581 k( 30) = ( 0.2959184 -0.1708486 0.2416163), wk = 0.0030581 k( 31) = ( 0.3061224 -0.1767399 0.2499479), wk = 0.0030581 k( 32) = ( 0.3163265 -0.1826312 0.2582795), wk = 0.0030581 k( 33) = ( 0.3265306 -0.1885225 0.2666111), wk = 0.0030581 k( 34) = ( 0.3367347 -0.1944139 0.2749427), wk = 0.0030581 k( 35) = ( 0.3469388 -0.2003052 0.2832743), wk = 0.0030581 k( 36) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0030581 k( 37) = ( 0.3673469 -0.2120879 0.2999375), wk = 0.0030581 k( 38) = ( 0.3775510 -0.2179792 0.3082691), wk = 0.0030581 k( 39) = ( 0.3877551 -0.2238705 0.3166007), wk = 0.0030581 k( 40) = ( 0.3979592 -0.2297618 0.3249323), wk = 0.0030581 k( 41) = ( 0.4081633 -0.2356532 0.3332639), wk = 0.0030581 k( 42) = ( 0.4183674 -0.2415445 0.3415955), wk = 0.0030581 k( 43) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0030581 k( 44) = ( 0.4387755 -0.2533272 0.3582587), wk = 0.0030581 k( 45) = ( 0.4489796 -0.2592185 0.3665903), wk = 0.0030581 k( 46) = ( 0.4591837 -0.2651098 0.3749219), wk = 0.0030581 k( 47) = ( 0.4693878 -0.2710011 0.3832535), wk = 0.0030581 k( 48) = ( 0.4795918 -0.2768925 0.3915851), wk = 0.0030581 k( 49) = ( 0.4897959 -0.2827838 0.3999167), wk = 0.0030581 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 51) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 k( 52) = ( 0.5000000 -0.2771281 0.4164133), wk = 0.0030581 k( 53) = ( 0.5000000 -0.2655811 0.4245782), wk = 0.0030581 k( 54) = ( 0.5000000 -0.2540341 0.4327432), wk = 0.0030581 k( 55) = ( 0.5000000 -0.2424871 0.4409082), wk = 0.0030581 k( 56) = ( 0.5000000 -0.2309401 0.4490731), wk = 0.0030581 k( 57) = ( 0.5000000 -0.2193931 0.4572381), wk = 0.0030581 k( 58) = ( 0.5000000 -0.2078461 0.4654031), wk = 0.0030581 k( 59) = ( 0.5000000 -0.1962991 0.4735680), wk = 0.0030581 k( 60) = ( 0.5000000 -0.1847521 0.4817330), wk = 0.0030581 k( 61) = ( 0.5000000 -0.1732051 0.4898979), wk = 0.0030581 k( 62) = ( 0.5000000 -0.1616581 0.4980629), wk = 0.0030581 k( 63) = ( 0.5000000 -0.1501111 0.5062279), wk = 0.0030581 k( 64) = ( 0.5000000 -0.1385641 0.5143928), wk = 0.0030581 k( 65) = ( 0.5000000 -0.1270171 0.5225578), wk = 0.0030581 k( 66) = ( 0.5000000 -0.1154701 0.5307228), wk = 0.0030581 k( 67) = ( 0.5000000 -0.1039230 0.5388877), wk = 0.0030581 k( 68) = ( 0.5000000 -0.0923760 0.5470527), wk = 0.0030581 k( 69) = ( 0.5000000 -0.0808290 0.5552177), wk = 0.0030581 k( 70) = ( 0.5000000 -0.0692820 0.5633826), wk = 0.0030581 k( 71) = ( 0.5000000 -0.0577350 0.5715476), wk = 0.0030581 k( 72) = ( 0.5000000 -0.0461880 0.5797126), wk = 0.0030581 k( 73) = ( 0.5000000 -0.0346410 0.5878775), wk = 0.0030581 k( 74) = ( 0.5000000 -0.0230940 0.5960425), wk = 0.0030581 k( 75) = ( 0.5000000 -0.0115470 0.6042075), wk = 0.0030581 k( 76) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 77) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 78) = ( 0.4930556 0.0120281 0.6123724), wk = 0.0030581 k( 79) = ( 0.4861111 0.0240563 0.6123724), wk = 0.0030581 k( 80) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0030581 k( 81) = ( 0.4722222 0.0481125 0.6123724), wk = 0.0030581 k( 82) = ( 0.4652778 0.0601406 0.6123724), wk = 0.0030581 k( 83) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0030581 k( 84) = ( 0.4513889 0.0841969 0.6123724), wk = 0.0030581 k( 85) = ( 0.4444444 0.0962251 0.6123724), wk = 0.0030581 k( 86) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0030581 k( 87) = ( 0.4305556 0.1202813 0.6123724), wk = 0.0030581 k( 88) = ( 0.4236111 0.1323094 0.6123724), wk = 0.0030581 k( 89) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0030581 k( 90) = ( 0.4097222 0.1563657 0.6123724), wk = 0.0030581 k( 91) = ( 0.4027778 0.1683938 0.6123724), wk = 0.0030581 k( 92) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0030581 k( 93) = ( 0.3888889 0.1924501 0.6123724), wk = 0.0030581 k( 94) = ( 0.3819444 0.2044782 0.6123724), wk = 0.0030581 k( 95) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 96) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 97) = ( 0.3677885 0.2123428 0.6005960), wk = 0.0030581 k( 98) = ( 0.3605769 0.2081792 0.5888197), wk = 0.0030581 k( 99) = ( 0.3533654 0.2040156 0.5770433), wk = 0.0030581 k( 100) = ( 0.3461538 0.1998520 0.5652669), wk = 0.0030581 k( 101) = ( 0.3389423 0.1956884 0.5534905), wk = 0.0030581 k( 102) = ( 0.3317308 0.1915248 0.5417141), wk = 0.0030581 k( 103) = ( 0.3245192 0.1873613 0.5299377), wk = 0.0030581 k( 104) = ( 0.3173077 0.1831977 0.5181613), wk = 0.0030581 k( 105) = ( 0.3100962 0.1790341 0.5063849), wk = 0.0030581 k( 106) = ( 0.3028846 0.1748705 0.4946085), wk = 0.0030581 k( 107) = ( 0.2956731 0.1707069 0.4828321), wk = 0.0030581 k( 108) = ( 0.2884615 0.1665433 0.4710557), wk = 0.0030581 k( 109) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0030581 k( 110) = ( 0.2740385 0.1582162 0.4475029), wk = 0.0030581 k( 111) = ( 0.2668269 0.1540526 0.4357265), wk = 0.0030581 k( 112) = ( 0.2596154 0.1498890 0.4239502), wk = 0.0030581 k( 113) = ( 0.2524038 0.1457254 0.4121737), wk = 0.0030581 k( 114) = ( 0.2451923 0.1415618 0.4003974), wk = 0.0030581 k( 115) = ( 0.2379808 0.1373983 0.3886210), wk = 0.0030581 k( 116) = ( 0.2307692 0.1332347 0.3768446), wk = 0.0030581 k( 117) = ( 0.2235577 0.1290711 0.3650682), wk = 0.0030581 k( 118) = ( 0.2163461 0.1249075 0.3532918), wk = 0.0030581 k( 119) = ( 0.2091346 0.1207439 0.3415154), wk = 0.0030581 k( 120) = ( 0.2019231 0.1165803 0.3297390), wk = 0.0030581 k( 121) = ( 0.1947115 0.1124168 0.3179626), wk = 0.0030581 k( 122) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0030581 k( 123) = ( 0.1802885 0.1040896 0.2944098), wk = 0.0030581 k( 124) = ( 0.1730769 0.0999260 0.2826334), wk = 0.0030581 k( 125) = ( 0.1658654 0.0957624 0.2708570), wk = 0.0030581 k( 126) = ( 0.1586539 0.0915988 0.2590806), wk = 0.0030581 k( 127) = ( 0.1514423 0.0874353 0.2473043), wk = 0.0030581 k( 128) = ( 0.1442308 0.0832717 0.2355279), wk = 0.0030581 k( 129) = ( 0.1370192 0.0791081 0.2237515), wk = 0.0030581 k( 130) = ( 0.1298077 0.0749445 0.2119751), wk = 0.0030581 k( 131) = ( 0.1225962 0.0707809 0.2001987), wk = 0.0030581 k( 132) = ( 0.1153846 0.0666173 0.1884223), wk = 0.0030581 k( 133) = ( 0.1081731 0.0624538 0.1766459), wk = 0.0030581 k( 134) = ( 0.1009615 0.0582902 0.1648695), wk = 0.0030581 k( 135) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0030581 k( 136) = ( 0.0865385 0.0499630 0.1413167), wk = 0.0030581 k( 137) = ( 0.0793269 0.0457994 0.1295403), wk = 0.0030581 k( 138) = ( 0.0721154 0.0416358 0.1177639), wk = 0.0030581 k( 139) = ( 0.0649038 0.0374723 0.1059875), wk = 0.0030581 k( 140) = ( 0.0576923 0.0333087 0.0942111), wk = 0.0030581 k( 141) = ( 0.0504808 0.0291451 0.0824348), wk = 0.0030581 k( 142) = ( 0.0432692 0.0249815 0.0706584), wk = 0.0030581 k( 143) = ( 0.0360577 0.0208179 0.0588820), wk = 0.0030581 k( 144) = ( 0.0288462 0.0166543 0.0471056), wk = 0.0030581 k( 145) = ( 0.0216346 0.0124908 0.0353292), wk = 0.0030581 k( 146) = ( 0.0144231 0.0083272 0.0235528), wk = 0.0030581 k( 147) = ( 0.0072115 0.0041636 0.0117764), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0030581 k( 151) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0030581 k( 152) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0030581 k( 153) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0030581 k( 154) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0030581 k( 155) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0030581 k( 156) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0030581 k( 157) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0030581 k( 158) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0030581 k( 159) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0030581 k( 160) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0030581 k( 161) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0030581 k( 162) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0030581 k( 163) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0030581 k( 164) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0030581 k( 165) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0030581 k( 166) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0030581 k( 167) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0030581 k( 168) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0030581 k( 169) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0030581 k( 170) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0030581 k( 171) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0030581 k( 172) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0030581 k( 173) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0030581 k( 174) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0030581 k( 175) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0030581 k( 176) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0030581 k( 177) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0030581 k( 178) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0030581 k( 179) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0030581 k( 180) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0030581 k( 181) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0030581 k( 182) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0030581 k( 183) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0030581 k( 184) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0030581 k( 185) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0030581 k( 186) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0030581 k( 187) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0030581 k( 188) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0030581 k( 189) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0030581 k( 190) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0030581 k( 191) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 192) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 193) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0030581 k( 194) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0030581 k( 195) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0030581 k( 196) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0030581 k( 197) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0030581 k( 198) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0030581 k( 199) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0030581 k( 200) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0030581 k( 201) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0030581 k( 202) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0030581 k( 203) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0030581 k( 204) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0030581 k( 205) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0030581 k( 206) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0030581 k( 207) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0030581 k( 208) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0030581 k( 209) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0030581 k( 210) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0030581 k( 211) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0030581 k( 212) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0030581 k( 213) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0030581 k( 214) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0030581 k( 215) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0030581 k( 216) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0030581 k( 217) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0030581 k( 218) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0030581 k( 219) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0030581 k( 220) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0030581 k( 221) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0030581 k( 222) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 223) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 224) = ( 0.6180556 -0.0681594 0.4195885), wk = 0.0030581 k( 225) = ( 0.6111111 -0.0641500 0.4309288), wk = 0.0030581 k( 226) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0030581 k( 227) = ( 0.5972222 -0.0561313 0.4536092), wk = 0.0030581 k( 228) = ( 0.5902778 -0.0521219 0.4649494), wk = 0.0030581 k( 229) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0030581 k( 230) = ( 0.5763889 -0.0441031 0.4876299), wk = 0.0030581 k( 231) = ( 0.5694444 -0.0400938 0.4989701), wk = 0.0030581 k( 232) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0030581 k( 233) = ( 0.5555556 -0.0320750 0.5216506), wk = 0.0030581 k( 234) = ( 0.5486111 -0.0280656 0.5329908), wk = 0.0030581 k( 235) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0030581 k( 236) = ( 0.5347222 -0.0200469 0.5556713), wk = 0.0030581 k( 237) = ( 0.5277778 -0.0160375 0.5670115), wk = 0.0030581 k( 238) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0030581 k( 239) = ( 0.5138889 -0.0080188 0.5896920), wk = 0.0030581 k( 240) = ( 0.5069444 -0.0040094 0.6010322), wk = 0.0030581 k( 241) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 242) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0030581 k( 243) = ( 0.5000000 0.0082479 0.6007082), wk = 0.0030581 k( 244) = ( 0.5000000 0.0164957 0.5890440), wk = 0.0030581 k( 245) = ( 0.5000000 0.0247436 0.5773797), wk = 0.0030581 k( 246) = ( 0.5000000 0.0329914 0.5657155), wk = 0.0030581 k( 247) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0030581 k( 248) = ( 0.5000000 0.0494872 0.5423870), wk = 0.0030581 k( 249) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0030581 k( 250) = ( 0.5000000 0.0659829 0.5190585), wk = 0.0030581 k( 251) = ( 0.5000000 0.0742307 0.5073943), wk = 0.0030581 k( 252) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0030581 k( 253) = ( 0.5000000 0.0907265 0.4840658), wk = 0.0030581 k( 254) = ( 0.5000000 0.0989743 0.4724016), wk = 0.0030581 k( 255) = ( 0.5000000 0.1072222 0.4607374), wk = 0.0030581 k( 256) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0030581 k( 257) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0030581 k( 258) = ( 0.5000000 0.1319658 0.4257447), wk = 0.0030581 k( 259) = ( 0.5000000 0.1402136 0.4140804), wk = 0.0030581 k( 260) = ( 0.5000000 0.1484615 0.4024162), wk = 0.0030581 k( 261) = ( 0.5000000 0.1567094 0.3907519), wk = 0.0030581 k( 262) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0030581 k( 263) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0030581 k( 264) = ( 0.5000000 0.1814529 0.3557592), wk = 0.0030581 k( 265) = ( 0.5000000 0.1897008 0.3440950), wk = 0.0030581 k( 266) = ( 0.5000000 0.1979487 0.3324308), wk = 0.0030581 k( 267) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0030581 k( 268) = ( 0.5000000 0.2144444 0.3091023), wk = 0.0030581 k( 269) = ( 0.5000000 0.2226922 0.2974380), wk = 0.0030581 k( 270) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0030581 k( 271) = ( 0.5000000 0.2391880 0.2741096), wk = 0.0030581 k( 272) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0030581 k( 273) = ( 0.5000000 0.2556837 0.2507811), wk = 0.0030581 k( 274) = ( 0.5000000 0.2639316 0.2391169), wk = 0.0030581 k( 275) = ( 0.5000000 0.2721794 0.2274526), wk = 0.0030581 k( 276) = ( 0.5000000 0.2804273 0.2157884), wk = 0.0030581 k( 277) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 278) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0030581 k( 279) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0030581 k( 280) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0030581 k( 281) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0030581 k( 282) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0030581 k( 283) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0030581 k( 284) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0030581 k( 285) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0030581 k( 286) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0030581 k( 287) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0030581 k( 288) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0030581 k( 289) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0030581 k( 290) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0030581 k( 291) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0030581 k( 292) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0030581 k( 293) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0030581 k( 294) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0030581 k( 295) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0030581 k( 296) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0030581 k( 297) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0030581 k( 298) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0030581 k( 299) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0030581 k( 300) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0030581 k( 301) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0030581 k( 302) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0030581 k( 303) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0030581 k( 304) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0030581 k( 305) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0030581 k( 306) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0030581 k( 307) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0030581 k( 308) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0030581 k( 309) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0030581 k( 310) = ( 0.6180556 -0.0841969 0.4082483), wk = 0.0030581 k( 311) = ( 0.6111111 -0.0962250 0.4082483), wk = 0.0030581 k( 312) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0030581 k( 313) = ( 0.5972222 -0.1202813 0.4082483), wk = 0.0030581 k( 314) = ( 0.5902778 -0.1323094 0.4082483), wk = 0.0030581 k( 315) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0030581 k( 316) = ( 0.5763889 -0.1563657 0.4082483), wk = 0.0030581 k( 317) = ( 0.5694444 -0.1683938 0.4082483), wk = 0.0030581 k( 318) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0030581 k( 319) = ( 0.5555556 -0.1924501 0.4082483), wk = 0.0030581 k( 320) = ( 0.5486111 -0.2044782 0.4082483), wk = 0.0030581 k( 321) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0030581 k( 322) = ( 0.5347222 -0.2285345 0.4082483), wk = 0.0030581 k( 323) = ( 0.5277778 -0.2405626 0.4082483), wk = 0.0030581 k( 324) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0030581 k( 325) = ( 0.5138889 -0.2646189 0.4082483), wk = 0.0030581 k( 326) = ( 0.5069444 -0.2766470 0.4082483), wk = 0.0030581 k( 327) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0030581 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 2) = ( 0.0102041 0.0000000 0.0102041), wk = 0.0030581 k( 3) = ( 0.0204082 0.0000000 0.0204082), wk = 0.0030581 k( 4) = ( 0.0306122 0.0000000 0.0306122), wk = 0.0030581 k( 5) = ( 0.0408163 0.0000000 0.0408163), wk = 0.0030581 k( 6) = ( 0.0510204 0.0000000 0.0510204), wk = 0.0030581 k( 7) = ( 0.0612245 0.0000000 0.0612245), wk = 0.0030581 k( 8) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0030581 k( 9) = ( 0.0816327 0.0000000 0.0816326), wk = 0.0030581 k( 10) = ( 0.0918367 0.0000000 0.0918367), wk = 0.0030581 k( 11) = ( 0.1020408 0.0000000 0.1020408), wk = 0.0030581 k( 12) = ( 0.1122449 0.0000000 0.1122449), wk = 0.0030581 k( 13) = ( 0.1224490 0.0000000 0.1224490), wk = 0.0030581 k( 14) = ( 0.1326531 0.0000000 0.1326531), wk = 0.0030581 k( 15) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0030581 k( 16) = ( 0.1530612 0.0000000 0.1530612), wk = 0.0030581 k( 17) = ( 0.1632653 0.0000000 0.1632653), wk = 0.0030581 k( 18) = ( 0.1734694 0.0000000 0.1734694), wk = 0.0030581 k( 19) = ( 0.1836735 0.0000000 0.1836735), wk = 0.0030581 k( 20) = ( 0.1938776 0.0000000 0.1938775), wk = 0.0030581 k( 21) = ( 0.2040816 0.0000000 0.2040816), wk = 0.0030581 k( 22) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0030581 k( 23) = ( 0.2244898 0.0000000 0.2244898), wk = 0.0030581 k( 24) = ( 0.2346939 0.0000000 0.2346939), wk = 0.0030581 k( 25) = ( 0.2448980 0.0000000 0.2448980), wk = 0.0030581 k( 26) = ( 0.2551020 0.0000000 0.2551020), wk = 0.0030581 k( 27) = ( 0.2653061 0.0000000 0.2653061), wk = 0.0030581 k( 28) = ( 0.2755102 0.0000000 0.2755102), wk = 0.0030581 k( 29) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0030581 k( 30) = ( 0.2959184 0.0000000 0.2959184), wk = 0.0030581 k( 31) = ( 0.3061224 0.0000000 0.3061225), wk = 0.0030581 k( 32) = ( 0.3163265 0.0000000 0.3163265), wk = 0.0030581 k( 33) = ( 0.3265306 0.0000000 0.3265306), wk = 0.0030581 k( 34) = ( 0.3367347 0.0000000 0.3367347), wk = 0.0030581 k( 35) = ( 0.3469388 0.0000000 0.3469388), wk = 0.0030581 k( 36) = ( 0.3571429 0.0000000 0.3571429), wk = 0.0030581 k( 37) = ( 0.3673469 0.0000000 0.3673469), wk = 0.0030581 k( 38) = ( 0.3775510 0.0000000 0.3775510), wk = 0.0030581 k( 39) = ( 0.3877551 0.0000000 0.3877551), wk = 0.0030581 k( 40) = ( 0.3979592 0.0000000 0.3979592), wk = 0.0030581 k( 41) = ( 0.4081633 0.0000000 0.4081633), wk = 0.0030581 k( 42) = ( 0.4183674 0.0000000 0.4183674), wk = 0.0030581 k( 43) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0030581 k( 44) = ( 0.4387755 0.0000000 0.4387755), wk = 0.0030581 k( 45) = ( 0.4489796 0.0000000 0.4489796), wk = 0.0030581 k( 46) = ( 0.4591837 0.0000000 0.4591837), wk = 0.0030581 k( 47) = ( 0.4693878 0.0000000 0.4693878), wk = 0.0030581 k( 48) = ( 0.4795918 0.0000000 0.4795918), wk = 0.0030581 k( 49) = ( 0.4897959 0.0000000 0.4897959), wk = 0.0030581 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 51) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 k( 52) = ( 0.5000000 0.0100000 0.5100000), wk = 0.0030581 k( 53) = ( 0.5000000 0.0200000 0.5200000), wk = 0.0030581 k( 54) = ( 0.5000000 0.0300000 0.5300000), wk = 0.0030581 k( 55) = ( 0.5000000 0.0400000 0.5400000), wk = 0.0030581 k( 56) = ( 0.5000000 0.0500000 0.5500000), wk = 0.0030581 k( 57) = ( 0.5000000 0.0600000 0.5600000), wk = 0.0030581 k( 58) = ( 0.5000000 0.0700000 0.5700000), wk = 0.0030581 k( 59) = ( 0.5000000 0.0800000 0.5800000), wk = 0.0030581 k( 60) = ( 0.5000000 0.0900000 0.5900000), wk = 0.0030581 k( 61) = ( 0.5000000 0.1000000 0.6000000), wk = 0.0030581 k( 62) = ( 0.5000000 0.1100000 0.6100000), wk = 0.0030581 k( 63) = ( 0.5000000 0.1200000 0.6200000), wk = 0.0030581 k( 64) = ( 0.5000000 0.1300000 0.6300000), wk = 0.0030581 k( 65) = ( 0.5000000 0.1400000 0.6400000), wk = 0.0030581 k( 66) = ( 0.5000000 0.1500000 0.6500000), wk = 0.0030581 k( 67) = ( 0.5000000 0.1600000 0.6600000), wk = 0.0030581 k( 68) = ( 0.5000000 0.1700000 0.6700000), wk = 0.0030581 k( 69) = ( 0.5000000 0.1800000 0.6800000), wk = 0.0030581 k( 70) = ( 0.5000000 0.1900000 0.6900000), wk = 0.0030581 k( 71) = ( 0.5000000 0.2000000 0.7000000), wk = 0.0030581 k( 72) = ( 0.5000000 0.2100000 0.7100000), wk = 0.0030581 k( 73) = ( 0.5000000 0.2200000 0.7200000), wk = 0.0030581 k( 74) = ( 0.5000000 0.2300000 0.7300000), wk = 0.0030581 k( 75) = ( 0.5000000 0.2400000 0.7400000), wk = 0.0030581 k( 76) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 77) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 78) = ( 0.4930556 0.2569444 0.7500000), wk = 0.0030581 k( 79) = ( 0.4861111 0.2638889 0.7500000), wk = 0.0030581 k( 80) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0030581 k( 81) = ( 0.4722222 0.2777778 0.7500000), wk = 0.0030581 k( 82) = ( 0.4652778 0.2847222 0.7500000), wk = 0.0030581 k( 83) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0030581 k( 84) = ( 0.4513889 0.2986111 0.7500000), wk = 0.0030581 k( 85) = ( 0.4444444 0.3055556 0.7500000), wk = 0.0030581 k( 86) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0030581 k( 87) = ( 0.4305556 0.3194444 0.7500000), wk = 0.0030581 k( 88) = ( 0.4236111 0.3263889 0.7500000), wk = 0.0030581 k( 89) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0030581 k( 90) = ( 0.4097222 0.3402778 0.7500000), wk = 0.0030581 k( 91) = ( 0.4027778 0.3472222 0.7500000), wk = 0.0030581 k( 92) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0030581 k( 93) = ( 0.3888889 0.3611111 0.7500000), wk = 0.0030581 k( 94) = ( 0.3819444 0.3680556 0.7500000), wk = 0.0030581 k( 95) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 96) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 97) = ( 0.3677885 0.3677885 0.7355769), wk = 0.0030581 k( 98) = ( 0.3605769 0.3605769 0.7211538), wk = 0.0030581 k( 99) = ( 0.3533654 0.3533654 0.7067308), wk = 0.0030581 k( 100) = ( 0.3461538 0.3461538 0.6923077), wk = 0.0030581 k( 101) = ( 0.3389423 0.3389423 0.6778846), wk = 0.0030581 k( 102) = ( 0.3317308 0.3317308 0.6634615), wk = 0.0030581 k( 103) = ( 0.3245192 0.3245192 0.6490385), wk = 0.0030581 k( 104) = ( 0.3173077 0.3173077 0.6346154), wk = 0.0030581 k( 105) = ( 0.3100962 0.3100962 0.6201923), wk = 0.0030581 k( 106) = ( 0.3028846 0.3028846 0.6057692), wk = 0.0030581 k( 107) = ( 0.2956731 0.2956731 0.5913462), wk = 0.0030581 k( 108) = ( 0.2884615 0.2884615 0.5769231), wk = 0.0030581 k( 109) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0030581 k( 110) = ( 0.2740385 0.2740385 0.5480769), wk = 0.0030581 k( 111) = ( 0.2668269 0.2668269 0.5336538), wk = 0.0030581 k( 112) = ( 0.2596154 0.2596154 0.5192308), wk = 0.0030581 k( 113) = ( 0.2524038 0.2524038 0.5048077), wk = 0.0030581 k( 114) = ( 0.2451923 0.2451923 0.4903846), wk = 0.0030581 k( 115) = ( 0.2379808 0.2379808 0.4759615), wk = 0.0030581 k( 116) = ( 0.2307692 0.2307692 0.4615385), wk = 0.0030581 k( 117) = ( 0.2235577 0.2235577 0.4471154), wk = 0.0030581 k( 118) = ( 0.2163461 0.2163461 0.4326923), wk = 0.0030581 k( 119) = ( 0.2091346 0.2091346 0.4182692), wk = 0.0030581 k( 120) = ( 0.2019231 0.2019231 0.4038462), wk = 0.0030581 k( 121) = ( 0.1947115 0.1947115 0.3894231), wk = 0.0030581 k( 122) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0030581 k( 123) = ( 0.1802885 0.1802885 0.3605769), wk = 0.0030581 k( 124) = ( 0.1730769 0.1730769 0.3461538), wk = 0.0030581 k( 125) = ( 0.1658654 0.1658654 0.3317308), wk = 0.0030581 k( 126) = ( 0.1586539 0.1586539 0.3173077), wk = 0.0030581 k( 127) = ( 0.1514423 0.1514423 0.3028846), wk = 0.0030581 k( 128) = ( 0.1442308 0.1442308 0.2884615), wk = 0.0030581 k( 129) = ( 0.1370192 0.1370192 0.2740385), wk = 0.0030581 k( 130) = ( 0.1298077 0.1298077 0.2596154), wk = 0.0030581 k( 131) = ( 0.1225962 0.1225962 0.2451923), wk = 0.0030581 k( 132) = ( 0.1153846 0.1153846 0.2307692), wk = 0.0030581 k( 133) = ( 0.1081731 0.1081731 0.2163461), wk = 0.0030581 k( 134) = ( 0.1009615 0.1009615 0.2019231), wk = 0.0030581 k( 135) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0030581 k( 136) = ( 0.0865385 0.0865385 0.1730769), wk = 0.0030581 k( 137) = ( 0.0793269 0.0793269 0.1586539), wk = 0.0030581 k( 138) = ( 0.0721154 0.0721154 0.1442308), wk = 0.0030581 k( 139) = ( 0.0649038 0.0649038 0.1298077), wk = 0.0030581 k( 140) = ( 0.0576923 0.0576923 0.1153846), wk = 0.0030581 k( 141) = ( 0.0504808 0.0504808 0.1009615), wk = 0.0030581 k( 142) = ( 0.0432692 0.0432692 0.0865385), wk = 0.0030581 k( 143) = ( 0.0360577 0.0360577 0.0721154), wk = 0.0030581 k( 144) = ( 0.0288462 0.0288462 0.0576923), wk = 0.0030581 k( 145) = ( 0.0216346 0.0216346 0.0432692), wk = 0.0030581 k( 146) = ( 0.0144231 0.0144231 0.0288462), wk = 0.0030581 k( 147) = ( 0.0072115 0.0072115 0.0144231), wk = 0.0030581 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 149) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030581 k( 150) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0030581 k( 151) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0030581 k( 152) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0030581 k( 153) = ( 0.0476191 0.0476191 0.0476190), wk = 0.0030581 k( 154) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0030581 k( 155) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0030581 k( 156) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0030581 k( 157) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0030581 k( 158) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0030581 k( 159) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0030581 k( 160) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0030581 k( 161) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0030581 k( 162) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0030581 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030581 k( 164) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0030581 k( 165) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0030581 k( 166) = ( 0.2023810 0.2023810 0.2023809), wk = 0.0030581 k( 167) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0030581 k( 168) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0030581 k( 169) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0030581 k( 170) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030581 k( 171) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0030581 k( 172) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0030581 k( 173) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0030581 k( 174) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0030581 k( 175) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0030581 k( 176) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0030581 k( 177) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0030581 k( 178) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0030581 k( 179) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0030581 k( 180) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0030581 k( 181) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0030581 k( 182) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0030581 k( 183) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0030581 k( 184) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0030581 k( 185) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0030581 k( 186) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0030581 k( 187) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0030581 k( 188) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0030581 k( 189) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0030581 k( 190) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0030581 k( 191) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 192) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 193) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0030581 k( 194) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0030581 k( 195) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0030581 k( 196) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0030581 k( 197) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0030581 k( 198) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0030581 k( 199) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0030581 k( 200) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0030581 k( 201) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0030581 k( 202) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0030581 k( 203) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0030581 k( 204) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0030581 k( 205) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0030581 k( 206) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0030581 k( 207) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0030581 k( 208) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0030581 k( 209) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0030581 k( 210) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0030581 k( 211) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0030581 k( 212) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0030581 k( 213) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0030581 k( 214) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0030581 k( 215) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0030581 k( 216) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0030581 k( 217) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0030581 k( 218) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0030581 k( 219) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0030581 k( 220) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0030581 k( 221) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0030581 k( 222) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 223) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 224) = ( 0.6180556 0.2500000 0.6319444), wk = 0.0030581 k( 225) = ( 0.6111111 0.2500000 0.6388889), wk = 0.0030581 k( 226) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0030581 k( 227) = ( 0.5972222 0.2500000 0.6527778), wk = 0.0030581 k( 228) = ( 0.5902778 0.2500000 0.6597222), wk = 0.0030581 k( 229) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0030581 k( 230) = ( 0.5763889 0.2500000 0.6736111), wk = 0.0030581 k( 231) = ( 0.5694444 0.2500000 0.6805556), wk = 0.0030581 k( 232) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0030581 k( 233) = ( 0.5555556 0.2500000 0.6944444), wk = 0.0030581 k( 234) = ( 0.5486111 0.2500000 0.7013889), wk = 0.0030581 k( 235) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0030581 k( 236) = ( 0.5347222 0.2500000 0.7152778), wk = 0.0030581 k( 237) = ( 0.5277778 0.2500000 0.7222222), wk = 0.0030581 k( 238) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0030581 k( 239) = ( 0.5138889 0.2500000 0.7361111), wk = 0.0030581 k( 240) = ( 0.5069444 0.2500000 0.7430556), wk = 0.0030581 k( 241) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 242) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0030581 k( 243) = ( 0.5000000 0.2571429 0.7428571), wk = 0.0030581 k( 244) = ( 0.5000000 0.2642857 0.7357143), wk = 0.0030581 k( 245) = ( 0.5000000 0.2714286 0.7285714), wk = 0.0030581 k( 246) = ( 0.5000000 0.2785714 0.7214286), wk = 0.0030581 k( 247) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0030581 k( 248) = ( 0.5000000 0.2928571 0.7071429), wk = 0.0030581 k( 249) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0030581 k( 250) = ( 0.5000000 0.3071429 0.6928571), wk = 0.0030581 k( 251) = ( 0.5000000 0.3142857 0.6857143), wk = 0.0030581 k( 252) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0030581 k( 253) = ( 0.5000000 0.3285714 0.6714286), wk = 0.0030581 k( 254) = ( 0.5000000 0.3357143 0.6642857), wk = 0.0030581 k( 255) = ( 0.5000000 0.3428571 0.6571429), wk = 0.0030581 k( 256) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0030581 k( 257) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0030581 k( 258) = ( 0.5000000 0.3642857 0.6357143), wk = 0.0030581 k( 259) = ( 0.5000000 0.3714286 0.6285714), wk = 0.0030581 k( 260) = ( 0.5000000 0.3785714 0.6214286), wk = 0.0030581 k( 261) = ( 0.5000000 0.3857143 0.6142857), wk = 0.0030581 k( 262) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0030581 k( 263) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0030581 k( 264) = ( 0.5000000 0.4071429 0.5928571), wk = 0.0030581 k( 265) = ( 0.5000000 0.4142857 0.5857143), wk = 0.0030581 k( 266) = ( 0.5000000 0.4214286 0.5785714), wk = 0.0030581 k( 267) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0030581 k( 268) = ( 0.5000000 0.4357143 0.5642857), wk = 0.0030581 k( 269) = ( 0.5000000 0.4428571 0.5571429), wk = 0.0030581 k( 270) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0030581 k( 271) = ( 0.5000000 0.4571429 0.5428571), wk = 0.0030581 k( 272) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0030581 k( 273) = ( 0.5000000 0.4714286 0.5285714), wk = 0.0030581 k( 274) = ( 0.5000000 0.4785714 0.5214286), wk = 0.0030581 k( 275) = ( 0.5000000 0.4857143 0.5142857), wk = 0.0030581 k( 276) = ( 0.5000000 0.4928571 0.5071429), wk = 0.0030581 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030581 k( 279) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0030581 k( 280) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0030581 k( 281) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0030581 k( 282) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0030581 k( 283) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0030581 k( 284) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0030581 k( 285) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0030581 k( 286) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0030581 k( 287) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0030581 k( 288) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0030581 k( 289) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0030581 k( 290) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0030581 k( 291) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0030581 k( 292) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0030581 k( 293) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0030581 k( 294) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0030581 k( 295) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0030581 k( 296) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0030581 k( 297) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0030581 k( 298) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0030581 k( 299) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0030581 k( 300) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0030581 k( 301) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0030581 k( 302) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0030581 k( 303) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0030581 k( 304) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0030581 k( 305) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0030581 k( 306) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0030581 k( 307) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0030581 k( 308) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0030581 k( 309) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0030581 k( 310) = ( 0.6180556 0.2361111 0.6180556), wk = 0.0030581 k( 311) = ( 0.6111111 0.2222222 0.6111111), wk = 0.0030581 k( 312) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0030581 k( 313) = ( 0.5972222 0.1944444 0.5972222), wk = 0.0030581 k( 314) = ( 0.5902778 0.1805556 0.5902778), wk = 0.0030581 k( 315) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0030581 k( 316) = ( 0.5763889 0.1527778 0.5763889), wk = 0.0030581 k( 317) = ( 0.5694444 0.1388889 0.5694444), wk = 0.0030581 k( 318) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0030581 k( 319) = ( 0.5555556 0.1111111 0.5555556), wk = 0.0030581 k( 320) = ( 0.5486111 0.0972222 0.5486111), wk = 0.0030581 k( 321) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0030581 k( 322) = ( 0.5347222 0.0694444 0.5347222), wk = 0.0030581 k( 323) = ( 0.5277778 0.0555556 0.5277778), wk = 0.0030581 k( 324) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0030581 k( 325) = ( 0.5138889 0.0277778 0.5138889), wk = 0.0030581 k( 326) = ( 0.5069444 0.0138889 0.5069444), wk = 0.0030581 k( 327) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030581 Dense grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28571 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 152, 24) NL pseudopotentials 0.06 Mb ( 76, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.00 Mb ( 414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 152, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./MgTe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.3 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 42.7 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 44.1 secs Computing kpt #: 7 total cpu time spent up to now is 44.4 secs Computing kpt #: 8 total cpu time spent up to now is 44.8 secs Computing kpt #: 9 total cpu time spent up to now is 45.1 secs Computing kpt #: 10 total cpu time spent up to now is 45.4 secs Computing kpt #: 11 total cpu time spent up to now is 45.8 secs Computing kpt #: 12 total cpu time spent up to now is 46.2 secs Computing kpt #: 13 total cpu time spent up to now is 46.5 secs Computing kpt #: 14 total cpu time spent up to now is 47.3 secs Computing kpt #: 15 total cpu time spent up to now is 47.9 secs Computing kpt #: 16 total cpu time spent up to now is 48.4 secs Computing kpt #: 17 total cpu time spent up to now is 49.3 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 50.7 secs Computing kpt #: 20 total cpu time spent up to now is 51.3 secs Computing kpt #: 21 total cpu time spent up to now is 51.9 secs Computing kpt #: 22 total cpu time spent up to now is 52.8 secs Computing kpt #: 23 total cpu time spent up to now is 53.3 secs Computing kpt #: 24 total cpu time spent up to now is 54.0 secs Computing kpt #: 25 total cpu time spent up to now is 54.5 secs Computing kpt #: 26 total cpu time spent up to now is 55.0 secs Computing kpt #: 27 total cpu time spent up to now is 55.6 secs Computing kpt #: 28 total cpu time spent up to now is 56.2 secs Computing kpt #: 29 total cpu time spent up to now is 56.7 secs Computing kpt #: 30 total cpu time spent up to now is 57.2 secs Computing kpt #: 31 total cpu time spent up to now is 57.7 secs Computing kpt #: 32 total cpu time spent up to now is 58.2 secs Computing kpt #: 33 total cpu time spent up to now is 58.7 secs Computing kpt #: 34 total cpu time spent up to now is 59.2 secs Computing kpt #: 35 total cpu time spent up to now is 59.8 secs Computing kpt #: 36 total cpu time spent up to now is 60.3 secs Computing kpt #: 37 total cpu time spent up to now is 60.9 secs Computing kpt #: 38 total cpu time spent up to now is 61.5 secs Computing kpt #: 39 total cpu time spent up to now is 62.2 secs Computing kpt #: 40 total cpu time spent up to now is 63.1 secs Computing kpt #: 41 total cpu time spent up to now is 63.7 secs Computing kpt #: 42 total cpu time spent up to now is 64.3 secs Computing kpt #: 43 total cpu time spent up to now is 64.8 secs Computing kpt #: 44 total cpu time spent up to now is 65.4 secs Computing kpt #: 45 total cpu time spent up to now is 65.9 secs Computing kpt #: 46 total cpu time spent up to now is 66.5 secs Computing kpt #: 47 total cpu time spent up to now is 67.0 secs Computing kpt #: 48 total cpu time spent up to now is 67.4 secs Computing kpt #: 49 total cpu time spent up to now is 67.9 secs Computing kpt #: 50 total cpu time spent up to now is 68.4 secs Computing kpt #: 51 total cpu time spent up to now is 69.1 secs Computing kpt #: 52 total cpu time spent up to now is 69.6 secs Computing kpt #: 53 total cpu time spent up to now is 70.2 secs Computing kpt #: 54 total cpu time spent up to now is 71.0 secs Computing kpt #: 55 total cpu time spent up to now is 72.1 secs Computing kpt #: 56 total cpu time spent up to now is 73.1 secs Computing kpt #: 57 total cpu time spent up to now is 73.7 secs Computing kpt #: 58 total cpu time spent up to now is 74.4 secs Computing kpt #: 59 total cpu time spent up to now is 74.9 secs Computing kpt #: 60 total cpu time spent up to now is 75.4 secs Computing kpt #: 61 total cpu time spent up to now is 76.3 secs Computing kpt #: 62 total cpu time spent up to now is 76.7 secs Computing kpt #: 63 total cpu time spent up to now is 77.1 secs Computing kpt #: 64 total cpu time spent up to now is 77.5 secs Computing kpt #: 65 total cpu time spent up to now is 77.9 secs Computing kpt #: 66 total cpu time spent up to now is 78.5 secs Computing kpt #: 67 total cpu time spent up to now is 79.2 secs Computing kpt #: 68 total cpu time spent up to now is 79.7 secs Computing kpt #: 69 total cpu time spent up to now is 80.3 secs Computing kpt #: 70 total cpu time spent up to now is 82.0 secs Computing kpt #: 71 total cpu time spent up to now is 83.4 secs Computing kpt #: 72 total cpu time spent up to now is 84.7 secs Computing kpt #: 73 total cpu time spent up to now is 85.4 secs Computing kpt #: 74 total cpu time spent up to now is 86.3 secs Computing kpt #: 75 total cpu time spent up to now is 87.4 secs Computing kpt #: 76 total cpu time spent up to now is 88.0 secs Computing kpt #: 77 total cpu time spent up to now is 88.6 secs Computing kpt #: 78 total cpu time spent up to now is 88.9 secs Computing kpt #: 79 total cpu time spent up to now is 89.2 secs Computing kpt #: 80 total cpu time spent up to now is 89.6 secs Computing kpt #: 81 total cpu time spent up to now is 90.0 secs Computing kpt #: 82 total cpu time spent up to now is 90.3 secs Computing kpt #: 83 total cpu time spent up to now is 90.7 secs Computing kpt #: 84 total cpu time spent up to now is 91.1 secs Computing kpt #: 85 total cpu time spent up to now is 91.4 secs Computing kpt #: 86 total cpu time spent up to now is 91.8 secs Computing kpt #: 87 total cpu time spent up to now is 92.2 secs Computing kpt #: 88 total cpu time spent up to now is 92.7 secs Computing kpt #: 89 total cpu time spent up to now is 93.1 secs Computing kpt #: 90 total cpu time spent up to now is 93.9 secs Computing kpt #: 91 total cpu time spent up to now is 94.5 secs Computing kpt #: 92 total cpu time spent up to now is 94.9 secs Computing kpt #: 93 total cpu time spent up to now is 95.5 secs Computing kpt #: 94 total cpu time spent up to now is 96.0 secs Computing kpt #: 95 total cpu time spent up to now is 96.6 secs Computing kpt #: 96 total cpu time spent up to now is 97.1 secs Computing kpt #: 97 total cpu time spent up to now is 98.4 secs Computing kpt #: 98 total cpu time spent up to now is 99.6 secs Computing kpt #: 99 total cpu time spent up to now is 100.8 secs Computing kpt #: 100 total cpu time spent up to now is 101.3 secs Computing kpt #: 101 total cpu time spent up to now is 101.8 secs Computing kpt #: 102 total cpu time spent up to now is 102.3 secs Computing kpt #: 103 total cpu time spent up to now is 102.7 secs Computing kpt #: 104 total cpu time spent up to now is 103.1 secs Computing kpt #: 105 total cpu time spent up to now is 103.6 secs Computing kpt #: 106 total cpu time spent up to now is 103.9 secs Computing kpt #: 107 total cpu time spent up to now is 104.3 secs Computing kpt #: 108 total cpu time spent up to now is 104.7 secs Computing kpt #: 109 total cpu time spent up to now is 105.2 secs Computing kpt #: 110 total cpu time spent up to now is 105.7 secs Computing kpt #: 111 total cpu time spent up to now is 106.2 secs Computing kpt #: 112 total cpu time spent up to now is 106.6 secs Computing kpt #: 113 total cpu time spent up to now is 107.2 secs Computing kpt #: 114 total cpu time spent up to now is 107.6 secs Computing kpt #: 115 total cpu time spent up to now is 108.2 secs Computing kpt #: 116 total cpu time spent up to now is 108.7 secs Computing kpt #: 117 total cpu time spent up to now is 109.3 secs Computing kpt #: 118 total cpu time spent up to now is 109.9 secs Computing kpt #: 119 total cpu time spent up to now is 110.3 secs Computing kpt #: 120 total cpu time spent up to now is 110.7 secs Computing kpt #: 121 total cpu time spent up to now is 111.2 secs Computing kpt #: 122 total cpu time spent up to now is 111.6 secs Computing kpt #: 123 total cpu time spent up to now is 112.0 secs Computing kpt #: 124 total cpu time spent up to now is 112.4 secs Computing kpt #: 125 total cpu time spent up to now is 112.8 secs Computing kpt #: 126 total cpu time spent up to now is 113.2 secs Computing kpt #: 127 total cpu time spent up to now is 113.5 secs Computing kpt #: 128 total cpu time spent up to now is 113.9 secs Computing kpt #: 129 total cpu time spent up to now is 114.9 secs Computing kpt #: 130 total cpu time spent up to now is 116.0 secs Computing kpt #: 131 total cpu time spent up to now is 117.0 secs Computing kpt #: 132 total cpu time spent up to now is 118.5 secs Computing kpt #: 133 total cpu time spent up to now is 119.6 secs Computing kpt #: 134 total cpu time spent up to now is 120.5 secs Computing kpt #: 135 total cpu time spent up to now is 121.3 secs Computing kpt #: 136 total cpu time spent up to now is 122.0 secs Computing kpt #: 137 total cpu time spent up to now is 123.2 secs Computing kpt #: 138 total cpu time spent up to now is 123.5 secs Computing kpt #: 139 total cpu time spent up to now is 123.9 secs Computing kpt #: 140 total cpu time spent up to now is 124.3 secs Computing kpt #: 141 total cpu time spent up to now is 124.6 secs Computing kpt #: 142 total cpu time spent up to now is 125.0 secs Computing kpt #: 143 total cpu time spent up to now is 125.3 secs Computing kpt #: 144 total cpu time spent up to now is 125.9 secs Computing kpt #: 145 total cpu time spent up to now is 126.4 secs Computing kpt #: 146 total cpu time spent up to now is 127.2 secs Computing kpt #: 147 total cpu time spent up to now is 127.6 secs Computing kpt #: 148 total cpu time spent up to now is 128.1 secs Computing kpt #: 149 total cpu time spent up to now is 128.6 secs Computing kpt #: 150 total cpu time spent up to now is 129.0 secs Computing kpt #: 151 total cpu time spent up to now is 130.3 secs Computing kpt #: 152 total cpu time spent up to now is 131.1 secs Computing kpt #: 153 total cpu time spent up to now is 132.0 secs Computing kpt #: 154 total cpu time spent up to now is 132.7 secs Computing kpt #: 155 total cpu time spent up to now is 133.0 secs Computing kpt #: 156 total cpu time spent up to now is 133.4 secs Computing kpt #: 157 total cpu time spent up to now is 133.7 secs Computing kpt #: 158 total cpu time spent up to now is 134.1 secs Computing kpt #: 159 total cpu time spent up to now is 134.4 secs Computing kpt #: 160 total cpu time spent up to now is 134.8 secs Computing kpt #: 161 total cpu time spent up to now is 135.1 secs Computing kpt #: 162 total cpu time spent up to now is 135.5 secs Computing kpt #: 163 total cpu time spent up to now is 135.8 secs Computing kpt #: 164 total cpu time spent up to now is 136.3 secs Computing kpt #: 165 total cpu time spent up to now is 136.7 secs Computing kpt #: 166 total cpu time spent up to now is 137.1 secs Computing kpt #: 167 total cpu time spent up to now is 137.5 secs Computing kpt #: 168 total cpu time spent up to now is 138.5 secs Computing kpt #: 169 total cpu time spent up to now is 138.9 secs Computing kpt #: 170 total cpu time spent up to now is 139.5 secs Computing kpt #: 171 total cpu time spent up to now is 140.1 secs Computing kpt #: 172 total cpu time spent up to now is 140.5 secs Computing kpt #: 173 total cpu time spent up to now is 141.1 secs Computing kpt #: 174 total cpu time spent up to now is 141.7 secs Computing kpt #: 175 total cpu time spent up to now is 142.2 secs Computing kpt #: 176 total cpu time spent up to now is 142.5 secs Computing kpt #: 177 total cpu time spent up to now is 142.9 secs Computing kpt #: 178 total cpu time spent up to now is 143.5 secs Computing kpt #: 179 total cpu time spent up to now is 144.1 secs Computing kpt #: 180 total cpu time spent up to now is 145.3 secs Computing kpt #: 181 total cpu time spent up to now is 146.4 secs Computing kpt #: 182 total cpu time spent up to now is 147.5 secs Computing kpt #: 183 total cpu time spent up to now is 148.1 secs Computing kpt #: 184 total cpu time spent up to now is 148.5 secs Computing kpt #: 185 total cpu time spent up to now is 149.0 secs Computing kpt #: 186 total cpu time spent up to now is 149.5 secs Computing kpt #: 187 total cpu time spent up to now is 150.0 secs Computing kpt #: 188 total cpu time spent up to now is 150.7 secs Computing kpt #: 189 total cpu time spent up to now is 151.1 secs Computing kpt #: 190 total cpu time spent up to now is 151.5 secs Computing kpt #: 191 total cpu time spent up to now is 152.0 secs Computing kpt #: 192 total cpu time spent up to now is 152.6 secs Computing kpt #: 193 total cpu time spent up to now is 153.1 secs Computing kpt #: 194 total cpu time spent up to now is 153.7 secs Computing kpt #: 195 total cpu time spent up to now is 154.1 secs Computing kpt #: 196 total cpu time spent up to now is 155.0 secs Computing kpt #: 197 total cpu time spent up to now is 155.5 secs Computing kpt #: 198 total cpu time spent up to now is 156.1 secs Computing kpt #: 199 total cpu time spent up to now is 156.8 secs Computing kpt #: 200 total cpu time spent up to now is 157.6 secs Computing kpt #: 201 total cpu time spent up to now is 158.0 secs Computing kpt #: 202 total cpu time spent up to now is 158.4 secs Computing kpt #: 203 total cpu time spent up to now is 158.8 secs Computing kpt #: 204 total cpu time spent up to now is 159.2 secs Computing kpt #: 205 total cpu time spent up to now is 159.7 secs Computing kpt #: 206 total cpu time spent up to now is 160.1 secs Computing kpt #: 207 total cpu time spent up to now is 160.5 secs Computing kpt #: 208 total cpu time spent up to now is 161.0 secs Computing kpt #: 209 total cpu time spent up to now is 161.5 secs Computing kpt #: 210 total cpu time spent up to now is 162.0 secs Computing kpt #: 211 total cpu time spent up to now is 163.3 secs Computing kpt #: 212 total cpu time spent up to now is 165.2 secs Computing kpt #: 213 total cpu time spent up to now is 166.3 secs Computing kpt #: 214 total cpu time spent up to now is 167.4 secs Computing kpt #: 215 total cpu time spent up to now is 167.9 secs Computing kpt #: 216 total cpu time spent up to now is 168.4 secs Computing kpt #: 217 total cpu time spent up to now is 168.8 secs Computing kpt #: 218 total cpu time spent up to now is 169.2 secs Computing kpt #: 219 total cpu time spent up to now is 169.8 secs Computing kpt #: 220 total cpu time spent up to now is 170.7 secs Computing kpt #: 221 total cpu time spent up to now is 171.3 secs Computing kpt #: 222 total cpu time spent up to now is 172.5 secs Computing kpt #: 223 total cpu time spent up to now is 173.4 secs Computing kpt #: 224 total cpu time spent up to now is 174.0 secs Computing kpt #: 225 total cpu time spent up to now is 174.4 secs Computing kpt #: 226 total cpu time spent up to now is 174.9 secs Computing kpt #: 227 total cpu time spent up to now is 175.3 secs Computing kpt #: 228 total cpu time spent up to now is 175.7 secs Computing kpt #: 229 total cpu time spent up to now is 176.2 secs Computing kpt #: 230 total cpu time spent up to now is 176.6 secs Computing kpt #: 231 total cpu time spent up to now is 177.0 secs Computing kpt #: 232 total cpu time spent up to now is 177.4 secs Computing kpt #: 233 total cpu time spent up to now is 177.9 secs Computing kpt #: 234 total cpu time spent up to now is 178.5 secs Computing kpt #: 235 total cpu time spent up to now is 179.0 secs Computing kpt #: 236 total cpu time spent up to now is 179.5 secs Computing kpt #: 237 total cpu time spent up to now is 180.0 secs Computing kpt #: 238 total cpu time spent up to now is 180.4 secs Computing kpt #: 239 total cpu time spent up to now is 180.8 secs Computing kpt #: 240 total cpu time spent up to now is 181.2 secs Computing kpt #: 241 total cpu time spent up to now is 181.5 secs Computing kpt #: 242 total cpu time spent up to now is 182.0 secs Computing kpt #: 243 total cpu time spent up to now is 182.5 secs Computing kpt #: 244 total cpu time spent up to now is 183.0 secs Computing kpt #: 245 total cpu time spent up to now is 183.3 secs Computing kpt #: 246 total cpu time spent up to now is 183.6 secs Computing kpt #: 247 total cpu time spent up to now is 184.0 secs Computing kpt #: 248 total cpu time spent up to now is 184.4 secs Computing kpt #: 249 total cpu time spent up to now is 184.7 secs Computing kpt #: 250 total cpu time spent up to now is 185.1 secs Computing kpt #: 251 total cpu time spent up to now is 185.5 secs Computing kpt #: 252 total cpu time spent up to now is 186.1 secs Computing kpt #: 253 total cpu time spent up to now is 187.5 secs Computing kpt #: 254 total cpu time spent up to now is 188.7 secs Computing kpt #: 255 total cpu time spent up to now is 189.8 secs Computing kpt #: 256 total cpu time spent up to now is 191.0 secs Computing kpt #: 257 total cpu time spent up to now is 191.6 secs Computing kpt #: 258 total cpu time spent up to now is 192.1 secs Computing kpt #: 259 total cpu time spent up to now is 192.5 secs Computing kpt #: 260 total cpu time spent up to now is 192.9 secs Computing kpt #: 261 total cpu time spent up to now is 193.3 secs Computing kpt #: 262 total cpu time spent up to now is 193.8 secs Computing kpt #: 263 total cpu time spent up to now is 194.2 secs Computing kpt #: 264 total cpu time spent up to now is 194.6 secs Computing kpt #: 265 total cpu time spent up to now is 195.0 secs Computing kpt #: 266 total cpu time spent up to now is 195.4 secs Computing kpt #: 267 total cpu time spent up to now is 195.8 secs Computing kpt #: 268 total cpu time spent up to now is 196.5 secs Computing kpt #: 269 total cpu time spent up to now is 197.1 secs Computing kpt #: 270 total cpu time spent up to now is 197.6 secs Computing kpt #: 271 total cpu time spent up to now is 198.6 secs Computing kpt #: 272 total cpu time spent up to now is 199.5 secs Computing kpt #: 273 total cpu time spent up to now is 200.5 secs Computing kpt #: 274 total cpu time spent up to now is 201.0 secs Computing kpt #: 275 total cpu time spent up to now is 201.7 secs Computing kpt #: 276 total cpu time spent up to now is 202.1 secs Computing kpt #: 277 total cpu time spent up to now is 202.5 secs Computing kpt #: 278 total cpu time spent up to now is 203.0 secs Computing kpt #: 279 total cpu time spent up to now is 203.4 secs Computing kpt #: 280 total cpu time spent up to now is 203.8 secs Computing kpt #: 281 total cpu time spent up to now is 204.2 secs Computing kpt #: 282 total cpu time spent up to now is 204.7 secs Computing kpt #: 283 total cpu time spent up to now is 205.1 secs Computing kpt #: 284 total cpu time spent up to now is 205.5 secs Computing kpt #: 285 total cpu time spent up to now is 206.0 secs Computing kpt #: 286 total cpu time spent up to now is 206.7 secs Computing kpt #: 287 total cpu time spent up to now is 207.1 secs Computing kpt #: 288 total cpu time spent up to now is 207.7 secs Computing kpt #: 289 total cpu time spent up to now is 209.2 secs Computing kpt #: 290 total cpu time spent up to now is 210.6 secs Computing kpt #: 291 total cpu time spent up to now is 211.6 secs Computing kpt #: 292 total cpu time spent up to now is 212.6 secs Computing kpt #: 293 total cpu time spent up to now is 213.0 secs Computing kpt #: 294 total cpu time spent up to now is 213.4 secs Computing kpt #: 295 total cpu time spent up to now is 213.8 secs Computing kpt #: 296 total cpu time spent up to now is 214.2 secs Computing kpt #: 297 total cpu time spent up to now is 214.7 secs Computing kpt #: 298 total cpu time spent up to now is 215.1 secs Computing kpt #: 299 total cpu time spent up to now is 215.8 secs Computing kpt #: 300 total cpu time spent up to now is 216.7 secs Computing kpt #: 301 total cpu time spent up to now is 217.4 secs Computing kpt #: 302 total cpu time spent up to now is 217.9 secs Computing kpt #: 303 total cpu time spent up to now is 219.0 secs Computing kpt #: 304 total cpu time spent up to now is 219.9 secs Computing kpt #: 305 total cpu time spent up to now is 220.4 secs Computing kpt #: 306 total cpu time spent up to now is 221.0 secs Computing kpt #: 307 total cpu time spent up to now is 221.7 secs Computing kpt #: 308 total cpu time spent up to now is 222.4 secs Computing kpt #: 309 total cpu time spent up to now is 222.9 secs Computing kpt #: 310 total cpu time spent up to now is 223.4 secs Computing kpt #: 311 total cpu time spent up to now is 223.9 secs Computing kpt #: 312 total cpu time spent up to now is 224.5 secs Computing kpt #: 313 total cpu time spent up to now is 225.6 secs Computing kpt #: 314 total cpu time spent up to now is 226.4 secs Computing kpt #: 315 total cpu time spent up to now is 227.7 secs Computing kpt #: 316 total cpu time spent up to now is 228.8 secs Computing kpt #: 317 total cpu time spent up to now is 229.6 secs Computing kpt #: 318 total cpu time spent up to now is 230.8 secs Computing kpt #: 319 total cpu time spent up to now is 232.3 secs Computing kpt #: 320 total cpu time spent up to now is 233.7 secs Computing kpt #: 321 total cpu time spent up to now is 235.3 secs Computing kpt #: 322 total cpu time spent up to now is 236.0 secs Computing kpt #: 323 total cpu time spent up to now is 236.7 secs Computing kpt #: 324 total cpu time spent up to now is 237.5 secs Computing kpt #: 325 total cpu time spent up to now is 238.2 secs Computing kpt #: 326 total cpu time spent up to now is 238.9 secs Computing kpt #: 327 total cpu time spent up to now is 239.4 secs ethr = 6.25E-11, avg # of iterations = 23.6 total cpu time spent up to now is 239.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -72.4855 -72.4855 -39.4267 -39.4267 -39.1386 -39.1386 -39.1386 -39.1386 -7.4436 -7.4436 2.0685 2.0685 2.9063 2.9063 2.9063 2.9063 4.9472 4.9472 8.0645 8.0645 8.0653 8.0653 8.0653 8.0653 k = 0.0102-0.0059 0.0083 ( 3555 PWs) bands (ev): -72.4855 -72.4855 -39.4267 -39.4267 -39.1386 -39.1386 -39.1386 -39.1386 -7.4429 -7.4429 2.0657 2.0657 2.8999 2.8999 2.9045 2.9045 4.9561 4.9561 8.0600 8.0600 8.0671 8.0671 8.0695 8.0695 k = 0.0204-0.0118 0.0167 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4268 -39.4268 -39.1387 -39.1387 -39.1386 -39.1386 -7.4410 -7.4410 2.0573 2.0573 2.8811 2.8811 2.8993 2.8993 4.9826 4.9826 8.0463 8.0463 8.0753 8.0753 8.0803 8.0803 k = 0.0306-0.0177 0.0250 ( 3583 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4377 -7.4377 2.0433 2.0433 2.8511 2.8511 2.8907 2.8907 5.0255 5.0255 8.0237 8.0237 8.0898 8.0898 8.0975 8.0975 k = 0.0408-0.0236 0.0333 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4332 -7.4332 2.0236 2.0236 2.8117 2.8117 2.8787 2.8787 5.0830 5.0830 7.9930 7.9930 8.1104 8.1104 8.1212 8.1212 k = 0.0510-0.0295 0.0417 ( 3595 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4274 -7.4274 1.9981 1.9981 2.7648 2.7648 2.8635 2.8635 5.1533 5.1533 7.9548 7.9548 8.1370 8.1370 8.1511 8.1511 k = 0.0612-0.0353 0.0500 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4203 -7.4203 1.9667 1.9667 2.7125 2.7125 2.8453 2.8453 5.2344 5.2344 7.9099 7.9099 8.1695 8.1695 8.1873 8.1873 k = 0.0714-0.0412 0.0583 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4119 -7.4119 1.9294 1.9294 2.6566 2.6566 2.8242 2.8242 5.3244 5.3244 7.8591 7.8591 8.2076 8.2076 8.2294 8.2294 k = 0.0816-0.0471 0.0667 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4024 -7.4024 1.8862 1.8862 2.5988 2.5988 2.8004 2.8004 5.4215 5.4215 7.8032 7.8032 8.2512 8.2512 8.2773 8.2773 k = 0.0918-0.0530 0.0750 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3916 -7.3916 1.8370 1.8370 2.5404 2.5404 2.7741 2.7741 5.5240 5.5240 7.7430 7.7430 8.3001 8.3001 8.3307 8.3307 k = 0.1020-0.0589 0.0833 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3797 -7.3797 1.7823 1.7823 2.4825 2.4825 2.7456 2.7456 5.6306 5.6306 7.6793 7.6793 8.3540 8.3540 8.3895 8.3895 k = 0.1122-0.0648 0.0916 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3666 -7.3666 1.7223 1.7223 2.4258 2.4258 2.7151 2.7151 5.7399 5.7399 7.6127 7.6127 8.4128 8.4128 8.4534 8.4534 k = 0.1224-0.0707 0.1000 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3524 -7.3524 1.6576 1.6576 2.3706 2.3706 2.6827 2.6827 5.8504 5.8504 7.5438 7.5438 8.4762 8.4762 8.5221 8.5221 k = 0.1327-0.0766 0.1083 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1387 -39.1387 -39.1387 -39.1387 -7.3372 -7.3372 1.5887 1.5887 2.3172 2.3172 2.6488 2.6488 5.9608 5.9608 7.4732 7.4732 8.5441 8.5441 8.5955 8.5955 k = 0.1429-0.0825 0.1166 ( 3607 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.3209 -7.3209 1.5163 1.5163 2.2656 2.2656 2.6136 2.6136 6.0698 6.0698 7.4013 7.4013 8.6160 8.6160 8.6732 8.6732 k = 0.1531-0.0884 0.1250 ( 3595 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1387 -39.1387 -39.1387 -39.1387 -7.3036 -7.3036 1.4411 1.4411 2.2156 2.2156 2.5772 2.5772 6.1757 6.1757 7.3285 7.3285 8.6919 8.6919 8.7549 8.7549 k = 0.1633-0.0943 0.1333 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.2854 -7.2854 1.3637 1.3637 2.1673 2.1673 2.5400 2.5400 6.2770 6.2770 7.2552 7.2552 8.7713 8.7713 8.8406 8.8406 k = 0.1735-0.1002 0.1416 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2664 -7.2664 1.2848 1.2848 2.1204 2.1204 2.5021 2.5021 6.3718 6.3718 7.1815 7.1815 8.8537 8.8537 8.9298 8.9298 k = 0.1837-0.1060 0.1500 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2465 -7.2465 1.2049 1.2049 2.0748 2.0748 2.4637 2.4637 6.4582 6.4582 7.1080 7.1080 8.9385 8.9385 9.0223 9.0223 k = 0.1939-0.1119 0.1583 ( 3583 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2259 -7.2259 1.1245 1.1245 2.0304 2.0304 2.4250 2.4250 6.5340 6.5340 7.0350 7.0350 9.0240 9.0240 9.1181 9.1181 k = 0.2041-0.1178 0.1666 ( 3583 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2045 -7.2045 1.0439 1.0439 1.9872 1.9872 2.3862 2.3862 6.5970 6.5970 6.9630 6.9630 9.1054 9.1054 9.2167 9.2167 k = 0.2143-0.1237 0.1750 ( 3583 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1826 -7.1826 0.9637 0.9637 1.9451 1.9451 2.3474 2.3474 6.6449 6.6449 6.8930 6.8930 9.1682 9.1682 9.2983 9.2983 k = 0.2245-0.1296 0.1833 ( 3579 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1601 -7.1601 0.8842 0.8842 1.9040 1.9040 2.3089 2.3089 6.6735 6.6735 6.8284 6.8284 9.2048 9.2048 9.3650 9.3650 k = 0.2347-0.1355 0.1916 ( 3583 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1371 -7.1371 0.8055 0.8055 1.8640 1.8640 2.2707 2.2707 6.6723 6.6723 6.7797 6.7797 9.2401 9.2401 9.4562 9.4562 k = 0.2449-0.1414 0.2000 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1388 -39.1388 -7.1138 -7.1138 0.7280 0.7280 1.8251 1.8251 2.2331 2.2331 6.6318 6.6318 6.7569 6.7569 9.2887 9.2887 9.5567 9.5567 k = 0.2551-0.1473 0.2083 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1388 -39.1388 -7.0901 -7.0901 0.6519 0.6519 1.7873 1.7873 2.1960 2.1960 6.5707 6.5707 6.7431 6.7431 9.3534 9.3534 9.6623 9.6623 k = 0.2653-0.1532 0.2166 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0663 -7.0663 0.5774 0.5774 1.7506 1.7506 2.1598 2.1598 6.5039 6.5039 6.7251 6.7251 9.4336 9.4336 9.7716 9.7716 k = 0.2755-0.1591 0.2250 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0423 -7.0423 0.5047 0.5047 1.7150 1.7150 2.1244 2.1244 6.4355 6.4355 6.7009 6.7009 9.5274 9.5274 9.8840 9.8840 k = 0.2857-0.1650 0.2333 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0183 -7.0183 0.4339 0.4339 1.6806 1.6806 2.0899 2.0899 6.3671 6.3671 6.6712 6.6712 9.6329 9.6329 9.9994 9.9994 k = 0.2959-0.1708 0.2416 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -6.9944 -6.9944 0.3652 0.3652 1.6475 1.6475 2.0565 2.0565 6.2992 6.2992 6.6374 6.6374 9.7478 9.7478 10.1175 10.1175 k = 0.3061-0.1767 0.2499 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -6.9707 -6.9707 0.2988 0.2988 1.6157 1.6157 2.0243 2.0243 6.2324 6.2324 6.6008 6.6008 9.8702 9.8702 10.2384 10.2384 k = 0.3163-0.1826 0.2583 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -6.9473 -6.9473 0.2348 0.2348 1.5852 1.5852 1.9933 1.9933 6.1669 6.1669 6.5627 6.5627 9.9982 9.9982 10.3622 10.3622 k = 0.3265-0.1885 0.2666 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.9243 -6.9243 0.1734 0.1734 1.5561 1.5561 1.9636 1.9636 6.1031 6.1031 6.5240 6.5240 10.1300 10.1300 10.4888 10.4888 k = 0.3367-0.1944 0.2749 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.9018 -6.9018 0.1146 0.1146 1.5284 1.5284 1.9353 1.9353 6.0413 6.0413 6.4856 6.4856 10.2641 10.2641 10.6185 10.6185 k = 0.3469-0.2003 0.2833 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.8799 -6.8799 0.0586 0.0586 1.5022 1.5022 1.9084 1.9084 5.9817 5.9817 6.4482 6.4482 10.3992 10.3992 10.7511 10.7511 k = 0.3571-0.2062 0.2916 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.8588 -6.8588 0.0055 0.0055 1.4775 1.4775 1.8830 1.8830 5.9247 5.9247 6.4120 6.4120 10.5339 10.5339 10.8867 10.8867 k = 0.3673-0.2121 0.2999 ( 3551 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.8385 -6.8385 -0.0445 -0.0445 1.4543 1.4543 1.8591 1.8591 5.8705 5.8705 6.3776 6.3776 10.6674 10.6674 11.0248 11.0248 k = 0.3776-0.2180 0.3083 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1389 -39.1389 -39.1388 -39.1388 -6.8192 -6.8192 -0.0913 -0.0913 1.4328 1.4328 1.8369 1.8369 5.8193 5.8193 6.3452 6.3452 10.7987 10.7987 11.1649 11.1649 k = 0.3878-0.2239 0.3166 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8010 -6.8010 -0.1349 -0.1349 1.4128 1.4128 1.8162 1.8162 5.7715 5.7715 6.3150 6.3150 10.9270 10.9270 11.3046 11.3046 k = 0.3980-0.2298 0.3249 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7839 -6.7839 -0.1751 -0.1751 1.3944 1.3944 1.7973 1.7973 5.7271 5.7271 6.2871 6.2871 11.0518 11.0518 11.4296 11.4296 k = 0.4082-0.2357 0.3333 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7681 -6.7681 -0.2117 -0.2117 1.3777 1.3777 1.7800 1.7800 5.6865 5.6865 6.2617 6.2617 11.1724 11.1724 11.5503 11.5503 k = 0.4184-0.2415 0.3416 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7537 -6.7537 -0.2449 -0.2449 1.3627 1.3627 1.7645 1.7645 5.6497 5.6497 6.2388 6.2388 11.2879 11.2879 11.6684 11.6684 k = 0.4286-0.2474 0.3499 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7408 -6.7408 -0.2743 -0.2743 1.3495 1.3495 1.7508 1.7508 5.6169 5.6169 6.2185 6.2185 11.3973 11.3973 11.7829 11.7829 k = 0.4388-0.2533 0.3583 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7294 -6.7294 -0.3000 -0.3000 1.3379 1.3379 1.7388 1.7388 5.5883 5.5883 6.2008 6.2008 11.4992 11.4992 11.8921 11.8921 k = 0.4490-0.2592 0.3666 ( 3551 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7196 -6.7196 -0.3219 -0.3219 1.3281 1.3281 1.7287 1.7287 5.5639 5.5639 6.1858 6.1858 11.5918 11.5918 11.9941 11.9941 k = 0.4592-0.2651 0.3749 ( 3555 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7115 -6.7115 -0.3398 -0.3398 1.3201 1.3201 1.7203 1.7203 5.5438 5.5438 6.1735 6.1735 11.6730 11.6730 12.0860 12.0860 k = 0.4694-0.2710 0.3833 ( 3559 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7052 -6.7052 -0.3539 -0.3539 1.3138 1.3138 1.7138 1.7138 5.5281 5.5281 6.1639 6.1639 11.7403 11.7403 12.1644 12.1644 k = 0.4796-0.2769 0.3916 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7006 -6.7006 -0.3640 -0.3640 1.3093 1.3093 1.7092 1.7092 5.5168 5.5168 6.1571 6.1571 11.7910 11.7910 12.2250 12.2250 k = 0.4898-0.2828 0.3999 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6978 -6.6978 -0.3700 -0.3700 1.3066 1.3066 1.7064 1.7064 5.5100 5.5100 6.1530 6.1530 11.8226 11.8226 12.2637 12.2637 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6969 -0.3720 -0.3720 1.3057 1.3057 1.7054 1.7054 5.5077 5.5077 6.1516 6.1516 11.8333 11.8333 12.2770 12.2770 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6969 -0.3720 -0.3720 1.3057 1.3057 1.7054 1.7054 5.5077 5.5077 6.1516 6.1516 11.8333 11.8333 12.2770 12.2770 k = 0.5000-0.2771 0.4164 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6969 -0.3755 -0.3668 1.2964 1.3118 1.7035 1.7036 5.5121 5.5121 6.1520 6.1609 11.8092 11.8387 12.2629 12.2666 k = 0.5000-0.2656 0.4246 ( 3562 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6968 -0.3772 -0.3598 1.2839 1.3148 1.6977 1.6979 5.5252 5.5253 6.1622 6.1798 11.7665 11.8227 12.2183 12.2396 k = 0.5000-0.2540 0.4327 ( 3558 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6968 -6.6967 -0.3771 -0.3509 1.2681 1.3148 1.6884 1.6885 5.5469 5.5470 6.1819 6.2083 11.7041 11.7806 12.1416 12.2057 k = 0.5000-0.2425 0.4409 ( 3556 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6966 -6.6965 -0.3755 -0.3403 1.2491 1.3119 1.6753 1.6761 5.5770 5.5773 6.2112 6.2460 11.6212 11.7079 12.0372 12.1547 k = 0.5000-0.2309 0.4491 ( 3556 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6965 -6.6963 -0.3722 -0.3278 1.2269 1.3063 1.6588 1.6608 5.6153 5.6158 6.2497 6.2927 11.5183 11.6051 11.9120 12.0327 k = 0.5000-0.2194 0.4572 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6962 -6.6960 -0.3674 -0.3134 1.2016 1.2982 1.6393 1.6430 5.6616 5.6624 6.2971 6.3480 11.3970 11.4770 11.7719 11.8938 k = 0.5000-0.2078 0.4654 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6960 -6.6958 -0.3611 -0.2973 1.1734 1.2878 1.6171 1.6232 5.7155 5.7166 6.3532 6.4117 11.2600 11.3305 11.6218 11.7441 k = 0.5000-0.1963 0.4736 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6957 -6.6954 -0.3535 -0.2793 1.1424 1.2754 1.5927 1.6019 5.7768 5.7783 6.4175 6.4833 11.1107 11.1711 11.4646 11.5864 k = 0.5000-0.1848 0.4817 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6954 -6.6951 -0.3446 -0.2596 1.1089 1.2612 1.5666 1.5794 5.8449 5.8469 6.4897 6.5624 10.9520 11.0032 11.3026 11.4228 k = 0.5000-0.1732 0.4899 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6951 -6.6948 -0.3346 -0.2381 1.0730 1.2453 1.5393 1.5564 5.9195 5.9221 6.5692 6.6486 10.7866 10.8298 11.1373 11.2549 k = 0.5000-0.1617 0.4981 ( 3562 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6948 -6.6944 -0.3236 -0.2150 1.0349 1.2281 1.5113 1.5331 6.0001 6.0034 6.6556 6.7415 10.6169 10.6534 10.9699 11.0841 k = 0.5000-0.1501 0.5062 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6944 -6.6940 -0.3118 -0.1902 0.9950 1.2098 1.4832 1.5100 6.0863 6.0903 6.7483 6.8406 10.4448 10.4757 10.8012 10.9114 k = 0.5000-0.1386 0.5144 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6941 -6.6937 -0.2992 -0.1639 0.9535 1.1905 1.4555 1.4874 6.1775 6.1823 6.8470 6.9455 10.2720 10.2981 10.6320 10.7376 k = 0.5000-0.1270 0.5226 ( 3574 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6938 -6.6933 -0.2862 -0.1362 0.9109 1.1705 1.4287 1.4657 6.2730 6.2787 6.9510 7.0558 10.0999 10.1219 10.4630 10.5636 k = 0.5000-0.1155 0.5307 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6934 -6.6929 -0.2730 -0.1072 0.8673 1.1502 1.4032 1.4451 6.3722 6.3789 7.0598 7.1710 9.9297 9.9483 10.2949 10.3900 k = 0.5000-0.1039 0.5389 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6931 -6.6926 -0.2597 -0.0771 0.8233 1.1299 1.3795 1.4258 6.4742 6.4819 7.1727 7.2906 9.7627 9.7784 10.1284 10.2174 k = 0.5000-0.0924 0.5471 ( 3574 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6928 -6.6923 -0.2467 -0.0461 0.7793 1.1098 1.3578 1.4081 6.5779 6.5867 7.2889 7.4140 9.6003 9.6134 9.9643 10.0464 k = 0.5000-0.0808 0.5552 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6925 -6.6920 -0.2343 -0.0146 0.7358 1.0906 1.3383 1.3922 6.6819 6.6921 7.4075 7.5405 9.4440 9.4548 9.8037 9.8779 k = 0.5000-0.0693 0.5634 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1391 -39.1389 -39.1389 -39.1389 -6.6922 -6.6917 -0.2226 0.0170 0.6934 1.0725 1.3213 1.3781 6.7845 6.7961 7.5273 7.6692 9.2957 9.3046 9.6477 9.7128 k = 0.5000-0.0577 0.5715 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6920 -6.6915 -0.2121 0.0481 0.6530 1.0562 1.3068 1.3660 6.8834 6.8964 7.6463 7.7988 9.1579 9.1651 9.4983 9.5524 k = 0.5000-0.0462 0.5797 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6918 -6.6913 -0.2030 0.0775 0.6156 1.0421 1.2949 1.3559 6.9751 6.9898 7.7617 7.9271 9.0338 9.0398 9.3584 9.3988 k = 0.5000-0.0346 0.5879 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6917 -6.6911 -0.1956 0.1041 0.5828 1.0306 1.2856 1.3480 7.0556 7.0719 7.8691 8.0501 8.9275 8.9329 9.2327 9.2559 k = 0.5000-0.0231 0.5960 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6916 -6.6910 -0.1901 0.1258 0.5566 1.0220 1.2790 1.3424 7.1196 7.1373 7.9608 8.1603 8.8443 8.8501 9.1286 9.1314 k = 0.5000-0.0115 0.6042 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6915 -6.6909 -0.1868 0.1404 0.5393 1.0168 1.2751 1.3390 7.1612 7.1800 8.0252 8.2428 8.7904 8.7974 9.0399 9.0576 k = 0.5000-0.0000 0.6124 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6915 -6.6909 -0.1856 0.1455 0.5333 1.0151 1.2738 1.3378 7.1757 7.1949 8.0489 8.2749 8.7716 8.7793 9.0046 9.0319 k = 0.5000-0.0000 0.6124 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6915 -6.6909 -0.1856 0.1455 0.5333 1.0151 1.2738 1.3378 7.1757 7.1949 8.0489 8.2749 8.7716 8.7793 9.0046 9.0319 k = 0.4931 0.0120 0.6124 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6917 -6.6911 -0.1862 0.1430 0.5356 1.0146 1.2763 1.3412 7.1660 7.1882 8.0364 8.2572 8.7772 8.7872 9.0289 9.0519 k = 0.4861 0.0241 0.6124 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6923 -6.6917 -0.1880 0.1360 0.5415 1.0127 1.2843 1.3514 7.1362 7.1665 8.0032 8.2124 8.8002 8.8201 9.0864 9.1020 k = 0.4792 0.0361 0.6124 ( 3577 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6931 -6.6925 -0.1908 0.1257 0.5495 1.0088 1.2983 1.3682 7.0870 7.1274 7.9594 8.1572 8.8437 8.8756 9.1604 9.1735 k = 0.4722 0.0481 0.6124 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6942 -6.6937 -0.1945 0.1131 0.5581 1.0029 1.3184 1.3912 7.0205 7.0703 7.9145 8.1036 8.9045 8.9470 9.2426 9.2620 k = 0.4653 0.0601 0.6124 ( 3588 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1391 -39.1389 -39.1389 -39.1389 -6.6956 -6.6950 -0.1990 0.0991 0.5662 0.9952 1.3444 1.4195 6.9403 6.9971 7.8743 8.0569 8.9786 9.0299 9.3320 9.3610 k = 0.4583 0.0722 0.6124 ( 3584 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6970 -6.6964 -0.2042 0.0844 0.5731 0.9863 1.3755 1.4519 6.8505 6.9114 7.8406 8.0179 9.0630 9.1220 9.4276 9.4666 k = 0.4514 0.0842 0.6124 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6985 -6.6980 -0.2097 0.0698 0.5786 0.9766 1.4108 1.4874 6.7552 6.8175 7.8134 7.9859 9.1557 9.2215 9.5278 9.5767 k = 0.4444 0.0962 0.6124 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7001 -6.6996 -0.2154 0.0556 0.5826 0.9668 1.4493 1.5248 6.6581 6.7198 7.7914 7.9595 9.2550 9.3275 9.6311 9.6898 k = 0.4375 0.1083 0.6124 ( 3577 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7017 -6.7012 -0.2212 0.0421 0.5851 0.9571 1.4896 1.5629 6.5626 6.6219 7.7737 7.9377 9.3598 9.4391 9.7362 9.8045 k = 0.4306 0.1203 0.6124 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7032 -6.7027 -0.2268 0.0296 0.5865 0.9478 1.5306 1.6006 6.4711 6.5269 7.7591 7.9195 9.4690 9.5555 9.8416 9.9198 k = 0.4236 0.1323 0.6124 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7047 -6.7041 -0.2321 0.0182 0.5871 0.9392 1.5711 1.6367 6.3859 6.4373 7.7471 7.9043 9.5818 9.6762 9.9457 10.0344 k = 0.4167 0.1443 0.6124 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7060 -6.7055 -0.2369 0.0081 0.5870 0.9315 1.6097 1.6702 6.3089 6.3550 7.7372 7.8916 9.6972 9.8004 10.0466 10.1465 k = 0.4097 0.1564 0.6124 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7071 -6.7066 -0.2413 -0.0005 0.5865 0.9248 1.6452 1.7001 6.2415 6.2819 7.7291 7.8813 9.8142 9.9276 10.1418 10.2542 k = 0.4028 0.1684 0.6124 ( 3561 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7081 -6.7076 -0.2449 -0.0077 0.5858 0.9192 1.6766 1.7255 6.1852 6.2194 7.7226 7.8730 9.9314 10.0568 10.2281 10.3547 k = 0.3958 0.1804 0.6124 ( 3557 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7089 -6.7084 -0.2478 -0.0134 0.5851 0.9147 1.7027 1.7456 6.1409 6.1688 7.7177 7.8666 10.0468 10.1863 10.3015 10.4446 k = 0.3889 0.1925 0.6124 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7095 -6.7090 -0.2500 -0.0174 0.5845 0.9115 1.7224 1.7601 6.1094 6.1312 7.7142 7.8621 10.1568 10.3048 10.3649 10.5198 k = 0.3819 0.2045 0.6124 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7099 -6.7094 -0.2513 -0.0199 0.5841 0.9096 1.7347 1.7688 6.0908 6.1078 7.7121 7.8594 10.2538 10.3504 10.4668 10.5758 k = 0.3750 0.2165 0.6124 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.3750 0.2165 0.6124 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.3678 0.2123 0.6006 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7139 -6.7134 -0.2417 0.0111 0.5387 0.8855 1.7614 1.7937 6.1294 6.1434 7.8581 8.0143 10.2167 10.2199 10.4538 10.4596 k = 0.3606 0.2082 0.5888 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7185 -6.7180 -0.2326 0.0417 0.4994 0.8676 1.7852 1.8170 6.1752 6.1883 7.9983 8.1642 10.1074 10.1170 10.3383 10.3450 k = 0.3534 0.2040 0.5770 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7238 -6.7233 -0.2243 0.0693 0.4680 0.8555 1.8102 1.8416 6.2223 6.2342 8.1282 8.3042 9.9966 10.0159 10.2262 10.2337 k = 0.3462 0.1999 0.5653 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7299 -6.7294 -0.2168 0.0921 0.4469 0.8496 1.8363 1.8673 6.2706 6.2812 8.2437 8.4292 9.8878 9.9130 10.1182 10.1258 k = 0.3389 0.1957 0.5535 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7369 -6.7364 -0.2100 0.1078 0.4386 0.8498 1.8633 1.8939 6.3199 6.3291 8.3406 8.5340 9.7811 9.8085 10.0141 10.0214 k = 0.3317 0.1915 0.5417 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7448 -6.7443 -0.2034 0.1151 0.4443 0.8562 1.8911 1.9214 6.3703 6.3778 8.4158 8.6136 9.6768 9.7029 9.9142 9.9207 k = 0.3245 0.1874 0.5299 ( 3574 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7535 -6.7530 -0.1968 0.1150 0.4635 0.8684 1.9196 1.9497 6.4215 6.4271 8.4677 8.6652 9.5750 9.5970 9.8181 9.8238 k = 0.3173 0.1832 0.5182 ( 3579 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7632 -6.7628 -0.1898 0.1101 0.4936 0.8862 1.9488 1.9786 6.4734 6.4768 8.4971 8.6890 9.4760 9.4916 9.7259 9.7308 k = 0.3101 0.1790 0.5064 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7739 -6.7734 -0.1818 0.1032 0.5318 0.9093 1.9785 2.0082 6.5257 6.5265 8.5066 8.6879 9.3801 9.3873 9.6375 9.6416 k = 0.3029 0.1749 0.4946 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7855 -6.7851 -0.1724 0.0966 0.5760 0.9372 2.0086 2.0381 6.5759 6.5781 8.4998 8.6665 9.2847 9.2873 9.5528 9.5563 k = 0.2957 0.1707 0.4828 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7981 -6.7977 -0.1611 0.0919 0.6246 0.9694 2.0390 2.0684 6.6244 6.6302 8.4810 8.6298 9.1843 9.1980 9.4718 9.4748 k = 0.2885 0.1665 0.4711 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8117 -6.8113 -0.1475 0.0902 0.6764 1.0057 2.0696 2.0990 6.6717 6.6817 8.4537 8.5822 9.0865 9.1125 9.3943 9.3972 k = 0.2812 0.1624 0.4593 ( 3569 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8262 -6.8259 -0.1312 0.0921 0.7309 1.0454 2.1003 2.1297 6.7169 6.7319 8.4214 8.5273 8.9915 9.0311 9.3205 9.3233 k = 0.2740 0.1582 0.4475 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8417 -6.8413 -0.1120 0.0981 0.7875 1.0883 2.1311 2.1605 6.7593 6.7801 8.3867 8.4679 8.8999 8.9541 9.2504 9.2533 k = 0.2668 0.1541 0.4357 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8580 -6.8577 -0.0894 0.1084 0.8457 1.1340 2.1618 2.1912 6.7980 6.8257 8.3519 8.4063 8.8120 8.8820 9.1837 9.1868 k = 0.2596 0.1499 0.4240 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8752 -6.8750 -0.0634 0.1233 0.9055 1.1822 2.1923 2.2219 6.8320 6.8677 8.3186 8.3444 8.7285 8.8153 9.1205 9.1239 k = 0.2524 0.1457 0.4122 ( 3583 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.8932 -6.8930 -0.0336 0.1429 0.9664 1.2324 2.2226 2.2522 6.8603 6.9049 8.2835 8.2882 8.6499 8.7545 9.0605 9.0644 k = 0.2452 0.1416 0.4004 ( 3575 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.9120 -6.9118 -0.0000 0.1671 1.0283 1.2845 2.2526 2.2823 6.8817 6.9362 8.2249 8.2612 8.5776 8.7002 9.0038 9.0081 k = 0.2380 0.1374 0.3886 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.9314 -6.9312 0.0375 0.1961 1.0909 1.3380 2.2822 2.3120 6.8954 6.9603 8.1696 8.2371 8.5134 8.6532 8.9502 8.9548 k = 0.2308 0.1332 0.3768 ( 3565 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1388 -39.1387 -39.1387 -6.9515 -6.9513 0.0791 0.2298 1.1542 1.3928 2.3113 2.3413 6.9006 6.9759 8.1183 8.2136 8.4604 8.6142 8.8994 8.9043 k = 0.2236 0.1291 0.3651 ( 3575 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1389 -39.1388 -39.1388 -6.9721 -6.9719 0.1246 0.2682 1.2178 1.4486 2.3400 2.3700 6.8969 6.9819 8.0714 8.1872 8.4227 8.5840 8.8513 8.8564 k = 0.2163 0.1249 0.3533 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1388 -39.1388 -39.1387 -6.9931 -6.9930 0.1742 0.3111 1.2818 1.5050 2.3681 2.3981 6.8843 6.9777 8.0291 8.1546 8.4036 8.5628 8.8056 8.8108 k = 0.2091 0.1207 0.3415 ( 3575 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1389 -39.1388 -39.1387 -39.1387 -7.0146 -7.0145 0.2278 0.3585 1.3457 1.5619 2.3955 2.4257 6.8632 6.9630 7.9911 8.1159 8.4022 8.5511 8.7623 8.7673 k = 0.2019 0.1166 0.3297 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1388 -39.1387 -39.1387 -7.0363 -7.0362 0.2853 0.4103 1.4096 1.6190 2.4224 2.4525 6.8341 6.9381 7.9572 8.0738 8.4149 8.5483 8.7211 8.7255 k = 0.1947 0.1124 0.3180 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0582 -7.0581 0.3466 0.4663 1.4733 1.6760 2.4487 2.4787 6.7978 6.9038 7.9269 8.0312 8.4371 8.5537 8.6821 8.6854 k = 0.1875 0.1083 0.3062 ( 3569 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0803 -7.0802 0.4117 0.5263 1.5364 1.7327 2.4743 2.5042 6.7551 6.8609 7.8998 7.9903 8.4648 8.5657 8.6457 8.6469 k = 0.1803 0.1041 0.2944 ( 3575 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1024 -7.1023 0.4804 0.5902 1.5991 1.7889 2.4993 2.5289 6.7067 6.8106 7.8758 7.9521 8.4932 8.5813 8.6108 8.6136 k = 0.1731 0.0999 0.2826 ( 3573 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1244 -7.1243 0.5525 0.6578 1.6609 1.8443 2.5237 2.5530 6.6534 6.7539 7.8548 7.9175 8.5123 8.5695 8.5933 8.6062 k = 0.1659 0.0958 0.2709 ( 3573 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1462 -7.1462 0.6278 0.7288 1.7219 1.8988 2.5475 2.5763 6.5956 6.6918 7.8369 7.8870 8.5054 8.5349 8.5990 8.6260 k = 0.1587 0.0916 0.2591 ( 3577 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1678 -7.1678 0.7062 0.8030 1.7820 1.9522 2.5708 2.5990 6.5339 6.6249 7.8222 7.8608 8.4802 8.5002 8.6209 8.6452 k = 0.1514 0.0874 0.2473 ( 3585 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1891 -7.1891 0.7874 0.8800 1.8409 2.0042 2.5937 2.6210 6.4685 6.5540 7.8108 7.8392 8.4502 8.4662 8.6434 8.6608 k = 0.1442 0.0833 0.2355 ( 3585 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2100 -7.2100 0.8711 0.9595 1.8987 2.0548 2.6161 2.6424 6.3998 6.4793 7.8028 7.8222 8.4192 8.4330 8.6606 8.6706 k = 0.1370 0.0791 0.2238 ( 3585 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2304 -7.2303 0.9568 1.0411 1.9554 2.1039 2.6381 2.6632 6.3279 6.4014 7.7983 7.8099 8.3884 8.4007 8.6700 8.6727 k = 0.1298 0.0749 0.2120 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2502 -7.2502 1.0443 1.1244 2.0109 2.1514 2.6598 2.6834 6.2530 6.3203 7.7974 7.8023 8.3583 8.3694 8.6659 8.6696 k = 0.1226 0.0708 0.2002 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2693 -7.2693 1.1331 1.2088 2.0655 2.1974 2.6812 2.7031 6.1752 6.2363 7.7992 7.8001 8.3291 8.3391 8.6495 8.6589 k = 0.1154 0.0666 0.1884 ( 3579 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.2878 -7.2878 1.2225 1.2936 2.1192 2.2421 2.7022 2.7222 6.0946 6.1497 7.8006 7.8062 8.3009 8.3100 8.6236 8.6377 k = 0.1082 0.0625 0.1766 ( 3579 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3055 -7.3055 1.3120 1.3781 2.1724 2.2857 2.7228 2.7408 6.0115 6.0606 7.8061 7.8157 8.2738 8.2822 8.5890 8.6068 k = 0.1010 0.0583 0.1649 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3223 -7.3223 1.4007 1.4614 2.2255 2.3285 2.7429 2.7588 5.9260 5.9692 7.8156 7.8284 8.2481 8.2557 8.5473 8.5677 k = 0.0938 0.0541 0.1531 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3383 -7.3382 1.4877 1.5426 2.2790 2.3711 2.7625 2.7763 5.8385 5.8759 7.8288 7.8440 8.2238 8.2307 8.5003 8.5223 k = 0.0865 0.0500 0.1413 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3532 -7.3532 1.5720 1.6205 2.3334 2.4140 2.7815 2.7930 5.7492 5.7812 7.8452 7.8621 8.2009 8.2071 8.4500 8.4726 k = 0.0793 0.0458 0.1295 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3672 -7.3672 1.6523 1.6940 2.3891 2.4580 2.7996 2.8091 5.6588 5.6856 7.8644 7.8824 8.1796 8.1852 8.3982 8.4207 k = 0.0721 0.0416 0.1178 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3801 -7.3801 1.7275 1.7620 2.4467 2.5036 2.8168 2.8243 5.5679 5.5898 7.8859 7.9043 8.1599 8.1649 8.3468 8.3686 k = 0.0649 0.0375 0.1060 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3919 -7.3919 1.7962 1.8236 2.5061 2.5513 2.8328 2.8386 5.4774 5.4948 7.9090 7.9273 8.1420 8.1464 8.2972 8.3177 k = 0.0577 0.0333 0.0942 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4026 -7.4026 1.8575 1.8781 2.5671 2.6013 2.8476 2.8518 5.3885 5.4018 7.9330 7.9507 8.1258 8.1297 8.2506 8.2695 k = 0.0505 0.0291 0.0824 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4121 -7.4121 1.9108 1.9252 2.6286 2.6530 2.8609 2.8639 5.3024 5.3121 7.9572 7.9738 8.1114 8.1147 8.2081 8.2249 k = 0.0433 0.0250 0.0707 ( 3587 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4203 -7.4203 1.9556 1.9650 2.6893 2.7055 2.8727 2.8746 5.2209 5.2275 7.9807 7.9959 8.0990 8.1017 8.1703 8.1849 k = 0.0361 0.0208 0.0589 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4274 -7.4274 1.9921 1.9977 2.7470 2.7568 2.8828 2.8840 5.1458 5.1500 8.0028 8.0161 8.0884 8.0906 8.1378 8.1501 k = 0.0288 0.0167 0.0471 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4332 -7.4332 2.0208 2.0237 2.7994 2.8046 2.8912 2.8918 5.0794 5.0817 8.0225 8.0336 8.0798 8.0814 8.1110 8.1208 k = 0.0216 0.0125 0.0353 ( 3589 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4377 -7.4377 2.0423 2.0435 2.8438 2.8461 2.8978 2.8981 5.0241 5.0251 8.0392 8.0478 8.0731 8.0742 8.0902 8.0975 k = 0.0144 0.0083 0.0236 ( 3571 PWs) bands (ev): -72.4855 -72.4855 -39.4268 -39.4268 -39.1387 -39.1387 -39.1386 -39.1386 -7.4410 -7.4410 2.0570 2.0574 2.8777 2.8784 2.9025 2.9026 4.9823 4.9826 8.0522 8.0581 8.0684 8.0689 8.0758 8.0804 k = 0.0072 0.0042 0.0118 ( 3555 PWs) bands (ev): -72.4855 -72.4855 -39.4267 -39.4267 -39.1386 -39.1386 -39.1386 -39.1386 -7.4429 -7.4429 2.0656 2.0657 2.8990 2.8991 2.9053 2.9053 4.9561 4.9561 8.0608 8.0639 8.0654 8.0658 8.0678 8.0696 k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -72.4855 -72.4855 -39.4267 -39.4267 -39.1386 -39.1386 -39.1386 -39.1386 -7.4436 -7.4436 2.0685 2.0685 2.9063 2.9063 2.9063 2.9063 4.9472 4.9472 8.0645 8.0645 8.0653 8.0653 8.0653 8.0653 k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -72.4855 -72.4855 -39.4267 -39.4267 -39.1386 -39.1386 -39.1386 -39.1386 -7.4436 -7.4436 2.0685 2.0685 2.9063 2.9063 2.9063 2.9063 4.9472 4.9472 8.0645 8.0645 8.0653 8.0653 8.0653 8.0653 k = 0.0119 0.0069 0.0049 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4268 -39.4268 -39.1386 -39.1386 -39.1386 -39.1386 -7.4429 -7.4429 2.0656 2.0656 2.8987 2.8987 2.9055 2.9055 4.9563 4.9563 8.0624 8.0624 8.0667 8.0672 8.0672 8.0674 k = 0.0238 0.0137 0.0097 ( 3569 PWs) bands (ev): -72.4855 -72.4855 -39.4268 -39.4268 -39.1387 -39.1387 -39.1386 -39.1386 -7.4409 -7.4409 2.0569 2.0569 2.8766 2.8766 2.9034 2.9034 4.9831 4.9831 8.0572 8.0572 8.0717 8.0724 8.0724 8.0731 k = 0.0357 0.0206 0.0146 ( 3581 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1386 -39.1386 -7.4376 -7.4376 2.0421 2.0421 2.8420 2.8420 2.8998 2.8998 5.0259 5.0259 8.0493 8.0493 8.0801 8.0809 8.0809 8.0824 k = 0.0476 0.0275 0.0194 ( 3581 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1386 -39.1386 -7.4330 -7.4330 2.0207 2.0207 2.7974 2.7974 2.8948 2.8949 5.0824 5.0824 8.0392 8.0392 8.0920 8.0928 8.0928 8.0950 k = 0.0595 0.0344 0.0243 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4271 -7.4271 1.9918 1.9918 2.7461 2.7461 2.8886 2.8886 5.1497 5.1497 8.0278 8.0278 8.1069 8.1075 8.1075 8.1107 k = 0.0714 0.0412 0.0292 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4199 -7.4199 1.9548 1.9548 2.6913 2.6913 2.8810 2.8811 5.2251 5.2251 8.0163 8.0163 8.1248 8.1252 8.1252 8.1294 k = 0.0833 0.0481 0.0340 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4114 -7.4114 1.9088 1.9088 2.6360 2.6360 2.8722 2.8723 5.3058 5.3058 8.0059 8.0059 8.1453 8.1454 8.1454 8.1506 k = 0.0952 0.0550 0.0389 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.4017 -7.4017 1.8534 1.8534 2.5825 2.5825 2.8623 2.8624 5.3894 5.3894 7.9980 7.9980 8.1678 8.1678 8.1679 8.1740 k = 0.1071 0.0619 0.0437 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3909 -7.3909 1.7886 1.7886 2.5326 2.5326 2.8514 2.8515 5.4735 5.4735 7.9940 7.9940 8.1919 8.1919 8.1921 8.1991 k = 0.1190 0.0687 0.0486 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3789 -7.3789 1.7148 1.7148 2.4871 2.4871 2.8394 2.8395 5.5558 5.5558 7.9955 7.9955 8.2172 8.2172 8.2175 8.2253 k = 0.1310 0.0756 0.0535 ( 3599 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3658 -7.3658 1.6332 1.6332 2.4463 2.4463 2.8267 2.8268 5.6346 5.6346 8.0040 8.0040 8.2433 8.2433 8.2435 8.2520 k = 0.1429 0.0825 0.0583 ( 3605 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1387 -39.1387 -39.1387 -39.1387 -7.3516 -7.3516 1.5450 1.5450 2.4096 2.4096 2.8131 2.8133 5.7080 5.7080 8.0206 8.0206 8.2694 8.2694 8.2694 8.2787 k = 0.1548 0.0894 0.0632 ( 3602 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1387 -39.1387 -39.1387 -39.1387 -7.3365 -7.3365 1.4516 1.4516 2.3767 2.3767 2.7989 2.7991 5.7745 5.7745 8.0467 8.0467 8.2945 8.2952 8.2952 8.3045 k = 0.1667 0.0962 0.0680 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4268 -39.4268 -39.1387 -39.1387 -39.1387 -39.1387 -7.3204 -7.3204 1.3543 1.3543 2.3469 2.3469 2.7842 2.7843 5.8330 5.8330 8.0831 8.0831 8.3182 8.3200 8.3200 8.3288 k = 0.1786 0.1031 0.0729 ( 3593 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.3034 -7.3034 1.2545 1.2545 2.3196 2.3196 2.7690 2.7691 5.8827 5.8827 8.1299 8.1299 8.3396 8.3434 8.3434 8.3508 k = 0.1905 0.1100 0.0778 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2857 -7.2857 1.1530 1.1530 2.2944 2.2944 2.7534 2.7536 5.9232 5.9232 8.1867 8.1867 8.3582 8.3653 8.3653 8.3698 k = 0.2024 0.1168 0.0826 ( 3584 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2672 -7.2672 1.0508 1.0508 2.2709 2.2709 2.7376 2.7378 5.9547 5.9547 8.2512 8.2512 8.3734 8.3853 8.3873 8.3873 k = 0.2143 0.1237 0.0875 ( 3584 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2481 -7.2481 0.9486 0.9486 2.2487 2.2487 2.7217 2.7218 5.9776 5.9776 8.3155 8.3155 8.3847 8.3968 8.4161 8.4161 k = 0.2262 0.1306 0.0923 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2284 -7.2284 0.8472 0.8472 2.2277 2.2277 2.7057 2.7058 5.9927 5.9927 8.3593 8.3593 8.3920 8.4041 8.4705 8.4705 k = 0.2381 0.1375 0.0972 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.2083 -7.2083 0.7469 0.7469 2.2077 2.2077 2.6897 2.6899 6.0008 6.0008 8.3773 8.3773 8.3950 8.4070 8.5545 8.5545 k = 0.2500 0.1443 0.1021 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1879 -7.1879 0.6484 0.6484 2.1887 2.1887 2.6739 2.6740 6.0029 6.0029 8.3827 8.3827 8.3939 8.4056 8.6535 8.6535 k = 0.2619 0.1512 0.1069 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1672 -7.1672 0.5519 0.5519 2.1705 2.1705 2.6582 2.6584 6.0001 6.0001 8.3816 8.3816 8.3890 8.4003 8.7601 8.7601 k = 0.2738 0.1581 0.1118 ( 3596 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.1463 -7.1463 0.4580 0.4580 2.1531 2.1531 2.6429 2.6430 5.9934 5.9934 8.3757 8.3757 8.3805 8.3914 8.8711 8.8711 k = 0.2857 0.1650 0.1166 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.1254 -7.1254 0.3669 0.3669 2.1365 2.1365 2.6279 2.6281 5.9835 5.9835 8.3663 8.3663 8.3691 8.3794 8.9843 8.9843 k = 0.2976 0.1718 0.1215 ( 3590 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.1046 -7.1046 0.2789 0.2789 2.1207 2.1207 2.6134 2.6135 5.9713 5.9713 8.3540 8.3540 8.3552 8.3649 9.0975 9.0975 k = 0.3095 0.1787 0.1264 ( 3588 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.0841 -7.0841 0.1943 0.1943 2.1056 2.1056 2.5993 2.5995 5.9573 5.9573 8.3394 8.3395 8.3395 8.3484 9.2089 9.2089 k = 0.3214 0.1856 0.1312 ( 3588 PWs) bands (ev): -72.4856 -72.4856 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.0639 -7.0639 0.1134 0.1134 2.0914 2.0914 2.5858 2.5860 5.9423 5.9423 8.3221 8.3234 8.3234 8.3304 9.3164 9.3164 k = 0.3333 0.1925 0.1361 ( 3561 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1388 -39.1388 -39.1387 -39.1387 -7.0441 -7.0441 0.0365 0.0365 2.0779 2.0779 2.5730 2.5731 5.9267 5.9267 8.3040 8.3063 8.3063 8.3117 9.4182 9.4182 k = 0.3452 0.1993 0.1409 ( 3579 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.0250 -7.0250 -0.0363 -0.0363 2.0653 2.0653 2.5608 2.5609 5.9108 5.9108 8.2854 8.2886 8.2886 8.2924 9.5123 9.5123 k = 0.3571 0.2062 0.1458 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4269 -39.4269 -39.1389 -39.1389 -39.1387 -39.1387 -7.0066 -7.0066 -0.1047 -0.1047 2.0535 2.0535 2.5493 2.5494 5.8950 5.8950 8.2667 8.2706 8.2706 8.2731 9.5972 9.5972 k = 0.3690 0.2131 0.1507 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4270 -39.4270 -39.1389 -39.1389 -39.1388 -39.1388 -6.9891 -6.9891 -0.1684 -0.1684 2.0425 2.0425 2.5386 2.5387 5.8797 5.8797 8.2484 8.2530 8.2530 8.2541 9.6717 9.6717 k = 0.3810 0.2199 0.1555 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4270 -39.4270 -39.1389 -39.1389 -39.1388 -39.1388 -6.9726 -6.9726 -0.2274 -0.2274 2.0324 2.0324 2.5287 2.5288 5.8651 5.8651 8.2307 8.2359 8.2359 8.2359 9.7353 9.7353 k = 0.3929 0.2268 0.1604 ( 3591 PWs) bands (ev): -72.4856 -72.4856 -39.4270 -39.4270 -39.1389 -39.1389 -39.1388 -39.1388 -6.9572 -6.9572 -0.2813 -0.2813 2.0233 2.0233 2.5196 2.5197 5.8514 5.8514 8.2141 8.2186 8.2197 8.2197 9.7880 9.7880 k = 0.4048 0.2337 0.1652 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1389 -39.1389 -39.1388 -39.1388 -6.9431 -6.9431 -0.3301 -0.3301 2.0150 2.0150 2.5114 2.5115 5.8387 5.8387 8.1986 8.2026 8.2046 8.2046 9.8306 9.8306 k = 0.4167 0.2406 0.1701 ( 3597 PWs) bands (ev): -72.4856 -72.4856 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.9303 -6.9303 -0.3735 -0.3735 2.0077 2.0077 2.5041 2.5042 5.8272 5.8272 8.1845 8.1880 8.1908 8.1908 9.8640 9.8640 k = 0.4286 0.2474 0.1750 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.9190 -6.9190 -0.4114 -0.4114 2.0013 2.0013 2.4978 2.4979 5.8171 5.8171 8.1721 8.1750 8.1786 8.1786 9.8897 9.8897 k = 0.4405 0.2543 0.1798 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.9093 -6.9093 -0.4438 -0.4438 1.9958 1.9958 2.4924 2.4924 5.8083 5.8083 8.1613 8.1637 8.1680 8.1680 9.9089 9.9089 k = 0.4524 0.2612 0.1847 ( 3573 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1389 -39.1389 -39.1387 -39.1387 -6.9012 -6.9012 -0.4704 -0.4704 1.9914 1.9914 2.4879 2.4879 5.8011 5.8011 8.1524 8.1543 8.1592 8.1592 9.9229 9.9229 k = 0.4643 0.2681 0.1895 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8948 -6.8948 -0.4912 -0.4912 1.9879 1.9879 2.4844 2.4845 5.7954 5.7954 8.1454 8.1468 8.1522 8.1522 9.9327 9.9327 k = 0.4762 0.2749 0.1944 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8902 -6.8902 -0.5061 -0.5061 1.9854 1.9854 2.4819 2.4819 5.7913 5.7913 8.1404 8.1414 8.1472 8.1472 9.9392 9.9392 k = 0.4881 0.2818 0.1993 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8875 -6.8875 -0.5151 -0.5151 1.9839 1.9839 2.4804 2.4804 5.7888 5.7888 8.1375 8.1380 8.1441 8.1441 9.9429 9.9429 k = 0.5000 0.2887 0.2041 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8866 -6.8866 -0.5181 -0.5181 1.9834 1.9834 2.4799 2.4799 5.7880 5.7880 8.1367 8.1367 8.1431 8.1431 9.9440 9.9440 k = 0.5000 0.2887 0.2041 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8866 -6.8866 -0.5181 -0.5181 1.9834 1.9834 2.4799 2.4799 5.7880 5.7880 8.1367 8.1367 8.1431 8.1431 9.9440 9.9440 k = 0.5042 0.2766 0.2109 ( 3589 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8862 -6.8862 -0.5196 -0.5147 1.9743 1.9863 2.4761 2.4762 5.7908 5.7988 8.1308 8.1335 8.1444 8.1458 9.9432 9.9568 k = 0.5083 0.2646 0.2177 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8851 -6.8850 -0.5193 -0.5095 1.9589 1.9829 2.4648 2.4653 5.8073 5.8231 8.1108 8.1179 8.1552 8.1559 9.9537 9.9807 k = 0.5125 0.2526 0.2245 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8832 -6.8832 -0.5172 -0.5024 1.9368 1.9734 2.4465 2.4481 5.8368 5.8601 8.0800 8.0906 8.1736 8.1740 9.9737 10.0137 k = 0.5167 0.2406 0.2313 ( 3583 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8806 -6.8806 -0.5133 -0.4934 1.9079 1.9576 2.4222 2.4258 5.8783 5.9085 8.0410 8.0541 8.1994 8.1996 9.9999 10.0526 k = 0.5208 0.2285 0.2381 ( 3583 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8774 -6.8773 -0.5077 -0.4826 1.8719 1.9352 2.3931 2.3995 5.9305 5.9669 7.9961 8.0106 8.2323 8.2324 10.0287 10.0936 k = 0.5250 0.2165 0.2449 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8734 -6.8733 -0.5005 -0.4699 1.8289 1.9061 2.3605 2.3705 5.9918 6.0335 7.9480 7.9630 8.2723 8.2723 10.0558 10.1322 k = 0.5292 0.2045 0.2518 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8687 -6.8686 -0.4917 -0.4554 1.7790 1.8702 2.3260 2.3399 6.0601 6.1062 7.8994 7.9139 8.3190 8.3191 10.0769 10.1638 k = 0.5333 0.1925 0.2586 ( 3588 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8635 -6.8633 -0.4813 -0.4390 1.7227 1.8276 2.2907 2.3086 6.1330 6.1825 7.8532 7.8659 8.3726 8.3727 10.0882 10.1841 k = 0.5375 0.1804 0.2654 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8576 -6.8574 -0.4695 -0.4208 1.6605 1.7787 2.2556 2.2772 6.2080 6.2595 7.8124 7.8218 8.4327 8.4329 10.0865 10.1893 k = 0.5417 0.1684 0.2722 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8512 -6.8510 -0.4564 -0.4009 1.5933 1.7241 2.2214 2.2460 6.2820 6.3339 7.7803 7.7847 8.4991 8.4994 10.0702 10.1770 k = 0.5458 0.1564 0.2790 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8443 -6.8441 -0.4421 -0.3793 1.5220 1.6648 2.1881 2.2153 6.3515 6.4020 7.7577 7.7603 8.5716 8.5719 10.0389 10.1468 k = 0.5500 0.1443 0.2858 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8370 -6.8367 -0.4267 -0.3560 1.4475 1.6020 2.1561 2.1850 6.4128 6.4597 7.7441 7.7561 8.6500 8.6503 9.9936 10.0996 k = 0.5542 0.1323 0.2926 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8292 -6.8290 -0.4103 -0.3312 1.3708 1.5366 2.1251 2.1553 6.4623 6.5037 7.7467 7.7706 8.7339 8.7343 9.9366 10.0380 k = 0.5583 0.1203 0.2994 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8212 -6.8209 -0.3933 -0.3049 1.2927 1.4699 2.0951 2.1262 6.4974 6.5318 7.7673 7.8053 8.8232 8.8235 9.8708 9.9653 k = 0.5625 0.1083 0.3062 ( 3589 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1391 -39.1390 -39.1388 -39.1388 -6.8128 -6.8125 -0.3757 -0.2773 1.2140 1.4030 2.0660 2.0976 6.5169 6.5435 7.8059 7.8596 8.9173 8.9176 9.7994 9.8850 k = 0.5667 0.0962 0.3130 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1391 -39.1390 -39.1388 -39.1388 -6.8043 -6.8039 -0.3579 -0.2484 1.1357 1.3368 2.0377 2.0696 6.5214 6.5405 7.8601 7.9306 9.0160 9.0161 9.7262 9.8012 k = 0.5708 0.0842 0.3198 ( 3581 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7956 -6.7953 -0.3400 -0.2186 1.0583 1.2723 2.0102 2.0422 6.5129 6.5253 7.9256 8.0136 9.1186 9.1187 9.6554 9.7179 k = 0.5750 0.0722 0.3266 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7869 -6.7865 -0.3226 -0.1879 0.9827 1.2105 1.9834 2.0154 6.4942 6.5009 7.9966 8.1028 9.2239 9.2245 9.5922 9.6404 k = 0.5792 0.0601 0.3334 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7783 -6.7778 -0.3058 -0.1568 0.9095 1.1521 1.9574 1.9894 6.4678 6.4699 8.0658 8.1911 9.3294 9.3312 9.5435 9.5765 k = 0.5833 0.0481 0.3402 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7697 -6.7693 -0.2900 -0.1257 0.8397 1.0979 1.9322 1.9642 6.4347 6.4363 8.1255 8.2700 9.4222 9.4277 9.5266 9.5457 k = 0.5875 0.0361 0.3470 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7614 -6.7609 -0.2758 -0.0952 0.7742 1.0488 1.9079 1.9397 6.3969 6.4014 8.1678 8.3297 9.4589 9.4711 9.5903 9.5995 k = 0.5917 0.0241 0.3538 ( 3569 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7533 -6.7528 -0.2634 -0.0661 0.7139 1.0054 1.8845 1.9163 6.3579 6.3647 8.1866 8.3613 9.4799 9.5011 9.6989 9.7049 k = 0.5958 0.0120 0.3606 ( 3565 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7456 -6.7452 -0.2533 -0.0393 0.6601 0.9683 1.8620 1.8938 6.3187 6.3273 8.1796 8.3605 9.5301 9.5561 9.8146 9.8198 k = 0.6000-0.0000 0.3674 ( 3565 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7384 -6.7380 -0.2457 -0.0163 0.6146 0.9382 1.8406 1.8724 6.2800 6.2901 8.1488 8.3297 9.6126 9.6381 9.9315 9.9364 k = 0.6042-0.0120 0.3742 ( 3561 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7318 -6.7313 -0.2408 0.0012 0.5791 0.9153 1.8204 1.8522 6.2425 6.2538 8.0988 8.2756 9.7213 9.7425 10.0473 10.0523 k = 0.6083-0.0241 0.3810 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7258 -6.7253 -0.2386 0.0118 0.5553 0.8998 1.8013 1.8333 6.2066 6.2189 8.0347 8.2055 9.8478 9.8628 10.1605 10.1655 k = 0.6125-0.0361 0.3878 ( 3562 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7205 -6.7200 -0.2390 0.0142 0.5445 0.8918 1.7836 1.8157 6.1726 6.1858 7.9608 8.1252 9.9840 9.9920 10.2698 10.2750 k = 0.6167-0.0481 0.3946 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7161 -6.7156 -0.2417 0.0086 0.5466 0.8909 1.7672 1.7995 6.1409 6.1547 7.8807 8.0389 10.1208 10.1209 10.3756 10.3806 k = 0.6208-0.0601 0.4014 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7126 -6.7121 -0.2461 -0.0037 0.5605 0.8968 1.7523 1.7848 6.1115 6.1259 7.7970 7.9494 10.2355 10.2442 10.4798 10.4845 k = 0.6250-0.0722 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.6250-0.0722 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.6181-0.0682 0.4196 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7099 -6.7094 -0.2513 -0.0199 0.5841 0.9096 1.7347 1.7688 6.0908 6.1078 7.7121 7.8594 10.2538 10.3504 10.4668 10.5758 k = 0.6111-0.0642 0.4309 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7095 -6.7090 -0.2500 -0.0174 0.5845 0.9115 1.7224 1.7601 6.1094 6.1312 7.7142 7.8621 10.1568 10.3048 10.3649 10.5198 k = 0.6042-0.0601 0.4423 ( 3557 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7089 -6.7084 -0.2478 -0.0134 0.5851 0.9147 1.7027 1.7456 6.1409 6.1688 7.7177 7.8666 10.0468 10.1863 10.3015 10.4446 k = 0.5972-0.0561 0.4536 ( 3561 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7081 -6.7076 -0.2449 -0.0077 0.5858 0.9192 1.6766 1.7255 6.1852 6.2194 7.7226 7.8730 9.9314 10.0568 10.2281 10.3547 k = 0.5903-0.0521 0.4649 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7071 -6.7066 -0.2413 -0.0005 0.5865 0.9248 1.6452 1.7001 6.2415 6.2819 7.7291 7.8813 9.8142 9.9276 10.1418 10.2542 k = 0.5833-0.0481 0.4763 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7060 -6.7055 -0.2369 0.0081 0.5870 0.9315 1.6097 1.6702 6.3089 6.3550 7.7372 7.8916 9.6972 9.8004 10.0466 10.1465 k = 0.5764-0.0441 0.4876 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7047 -6.7041 -0.2321 0.0182 0.5871 0.9392 1.5711 1.6367 6.3859 6.4373 7.7471 7.9043 9.5818 9.6762 9.9457 10.0344 k = 0.5694-0.0401 0.4990 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7032 -6.7027 -0.2268 0.0296 0.5865 0.9478 1.5306 1.6006 6.4711 6.5269 7.7591 7.9195 9.4690 9.5555 9.8416 9.9198 k = 0.5625-0.0361 0.5103 ( 3577 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7017 -6.7012 -0.2212 0.0421 0.5851 0.9571 1.4896 1.5629 6.5626 6.6219 7.7737 7.9377 9.3598 9.4391 9.7362 9.8045 k = 0.5556-0.0321 0.5217 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7001 -6.6996 -0.2154 0.0556 0.5826 0.9668 1.4493 1.5248 6.6581 6.7198 7.7914 7.9595 9.2550 9.3275 9.6311 9.6898 k = 0.5486-0.0281 0.5330 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6985 -6.6980 -0.2097 0.0698 0.5786 0.9766 1.4108 1.4874 6.7552 6.8175 7.8134 7.9859 9.1557 9.2215 9.5278 9.5767 k = 0.5417-0.0241 0.5443 ( 3584 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6970 -6.6964 -0.2042 0.0844 0.5731 0.9863 1.3755 1.4519 6.8505 6.9114 7.8406 8.0179 9.0630 9.1220 9.4276 9.4666 k = 0.5347-0.0200 0.5557 ( 3588 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1391 -39.1389 -39.1389 -39.1389 -6.6956 -6.6950 -0.1990 0.0991 0.5662 0.9952 1.3444 1.4195 6.9403 6.9971 7.8743 8.0569 8.9786 9.0299 9.3320 9.3610 k = 0.5278-0.0160 0.5670 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6942 -6.6937 -0.1945 0.1131 0.5581 1.0029 1.3184 1.3912 7.0205 7.0703 7.9145 8.1036 8.9045 8.9470 9.2426 9.2620 k = 0.5208-0.0120 0.5784 ( 3577 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1389 -6.6931 -6.6925 -0.1908 0.1257 0.5495 1.0088 1.2983 1.3682 7.0870 7.1274 7.9594 8.1572 8.8437 8.8756 9.1604 9.1735 k = 0.5139-0.0080 0.5897 ( 3567 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6923 -6.6917 -0.1880 0.1360 0.5415 1.0127 1.2843 1.3514 7.1362 7.1665 8.0032 8.2124 8.8002 8.8201 9.0864 9.1020 k = 0.5069-0.0040 0.6010 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6917 -6.6911 -0.1862 0.1430 0.5356 1.0146 1.2763 1.3412 7.1660 7.1882 8.0364 8.2572 8.7772 8.7872 9.0289 9.0519 k = 0.5000-0.0000 0.6124 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6915 -6.6909 -0.1856 0.1455 0.5333 1.0151 1.2738 1.3378 7.1757 7.1949 8.0489 8.2749 8.7716 8.7793 9.0046 9.0319 k = 0.5000-0.0000 0.6124 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.6915 -6.6909 -0.1856 0.1455 0.5333 1.0151 1.2738 1.3378 7.1757 7.1949 8.0489 8.2749 8.7716 8.7793 9.0046 9.0319 k = 0.5000 0.0082 0.6007 ( 3556 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4269 -39.1390 -39.1389 -39.1389 -39.1388 -6.6919 -6.6913 -0.1857 0.1453 0.5324 1.0127 1.2775 1.3435 7.1717 7.1962 8.0463 8.2700 8.7603 8.7693 9.0262 9.0525 k = 0.5000 0.0165 0.5890 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6932 -6.6926 -0.1860 0.1445 0.5301 1.0064 1.2886 1.3597 7.1623 7.1977 8.0378 8.2545 8.7382 8.7488 9.0805 9.1045 k = 0.5000 0.0247 0.5774 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6953 -6.6947 -0.1866 0.1424 0.5277 0.9977 1.3069 1.3844 7.1499 7.1976 8.0223 8.2271 8.7180 8.7352 9.1526 9.1744 k = 0.5000 0.0330 0.5657 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.6982 -6.6976 -0.1877 0.1382 0.5270 0.9886 1.3318 1.4155 7.1357 7.1955 7.9988 8.1876 8.7062 8.7377 9.2346 9.2546 k = 0.5000 0.0412 0.5541 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7018 -6.7013 -0.1896 0.1307 0.5299 0.9809 1.3623 1.4513 7.1204 7.1916 7.9667 8.1378 8.7070 8.7565 9.3227 9.3415 k = 0.5000 0.0495 0.5424 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7062 -6.7057 -0.1924 0.1191 0.5382 0.9761 1.3974 1.4903 7.1048 7.1863 7.9264 8.0805 8.7215 8.7897 9.4146 9.4328 k = 0.5000 0.0577 0.5307 ( 3558 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7114 -6.7108 -0.1965 0.1030 0.5531 0.9752 1.4360 1.5317 7.0891 7.1801 7.8793 8.0185 8.7488 8.8346 9.5088 9.5273 k = 0.5000 0.0660 0.5191 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7171 -6.7166 -0.2021 0.0825 0.5752 0.9792 1.4774 1.5747 7.0737 7.1732 7.8272 7.9540 8.7871 8.8888 9.6036 9.6234 k = 0.5000 0.0742 0.5074 ( 3574 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7235 -6.7230 -0.2094 0.0582 0.6044 0.9885 1.5208 1.6187 7.0587 7.1658 7.7722 7.8887 8.8344 8.9504 9.6972 9.7196 k = 0.5000 0.0825 0.4957 ( 3574 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7304 -6.7299 -0.2184 0.0307 0.6402 1.0037 1.5655 1.6633 7.0440 7.1579 7.7159 7.8240 8.8885 9.0178 9.7859 9.8135 k = 0.5000 0.0907 0.4841 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7378 -6.7373 -0.2292 0.0010 0.6822 1.0248 1.6111 1.7080 7.0291 7.1488 7.6604 7.7612 8.9474 9.0895 9.8635 9.9007 k = 0.5000 0.0990 0.4724 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7456 -6.7451 -0.2417 -0.0304 0.7297 1.0518 1.6571 1.7526 7.0134 7.1375 7.6078 7.7018 9.0088 9.1637 9.9182 9.9726 k = 0.5000 0.1072 0.4607 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7537 -6.7532 -0.2558 -0.0626 0.7822 1.0846 1.7032 1.7968 6.9954 7.1221 7.5607 7.6471 9.0697 9.2382 9.9321 10.0127 k = 0.5000 0.1155 0.4491 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7621 -6.7616 -0.2712 -0.0952 0.8392 1.1229 1.7492 1.8403 6.9737 7.1002 7.5219 7.5992 9.1261 9.3090 9.8959 10.0020 k = 0.5000 0.1237 0.4374 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7706 -6.7702 -0.2878 -0.1279 0.9000 1.1662 1.7947 1.8830 6.9464 7.0692 7.4944 7.5601 9.1714 9.3672 9.8282 9.9460 k = 0.5000 0.1320 0.4257 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7793 -6.7789 -0.3051 -0.1602 0.9644 1.2142 1.8395 1.9247 6.9116 7.0277 7.4797 7.5315 9.1952 9.3923 9.7701 9.8781 k = 0.5000 0.1402 0.4141 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7881 -6.7877 -0.3231 -0.1919 1.0316 1.2661 1.8836 1.9653 6.8683 6.9757 7.4778 7.5147 9.1850 9.3578 9.7614 9.8314 k = 0.5000 0.1485 0.4024 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7968 -6.7965 -0.3413 -0.2227 1.1013 1.3215 1.9269 2.0047 6.8160 6.9145 7.4873 7.5100 9.1355 9.2719 9.7972 9.8251 k = 0.5000 0.1567 0.3908 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.8055 -6.8051 -0.3596 -0.2526 1.1728 1.3795 1.9693 2.0429 6.7555 6.8457 7.5063 7.5170 9.0557 9.1634 9.8351 9.8710 k = 0.5000 0.1650 0.3791 ( 3588 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8140 -6.8137 -0.3776 -0.2812 1.2456 1.4394 2.0109 2.0799 6.6878 6.7711 7.5316 7.5360 8.9600 9.0487 9.8775 9.9379 k = 0.5000 0.1732 0.3674 ( 3584 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8222 -6.8219 -0.3952 -0.3085 1.3191 1.5004 2.0516 2.1158 6.6144 6.6918 7.5589 7.5687 8.8596 8.9351 9.9264 10.0049 k = 0.5000 0.1815 0.3558 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8302 -6.8300 -0.4122 -0.3345 1.3925 1.5616 2.0917 2.1506 6.5367 6.6091 7.5926 7.6082 8.7605 8.8262 9.9755 10.0664 k = 0.5000 0.1897 0.3441 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8379 -6.8376 -0.4284 -0.3589 1.4650 1.6219 2.1313 2.1845 6.4559 6.5239 7.6326 7.6526 8.6663 8.7240 10.0196 10.1184 k = 0.5000 0.1979 0.3324 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8451 -6.8449 -0.4436 -0.3818 1.5358 1.6803 2.1705 2.2175 6.3735 6.4375 7.6777 7.7009 8.5788 8.6295 10.0552 10.1579 k = 0.5000 0.2062 0.3208 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8519 -6.8517 -0.4577 -0.4030 1.6040 1.7357 2.2095 2.2500 6.2909 6.3510 7.7270 7.7522 8.4990 8.5434 10.0794 10.1825 k = 0.5000 0.2144 0.3091 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8582 -6.8580 -0.4706 -0.4226 1.6686 1.7871 2.2483 2.2819 6.2095 6.2657 7.7794 7.8056 8.4273 8.4660 10.0909 10.1908 k = 0.5000 0.2227 0.2974 ( 3584 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1387 -6.8639 -6.8638 -0.4822 -0.4404 1.7287 1.8334 2.2866 2.3133 6.1309 6.1828 7.8335 7.8599 8.3638 8.3972 10.0894 10.1833 k = 0.5000 0.2309 0.2858 ( 3584 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8691 -6.8690 -0.4924 -0.4565 1.7834 1.8741 2.3241 2.3441 6.0567 6.1039 7.8882 7.9139 8.3086 8.3371 10.0764 10.1619 k = 0.5000 0.2392 0.2741 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8736 -6.8735 -0.5010 -0.4707 1.8320 1.9086 2.3600 2.3739 5.9884 6.0305 7.9418 7.9661 8.2616 8.2854 10.0545 10.1299 k = 0.5000 0.2474 0.2624 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8775 -6.8774 -0.5081 -0.4832 1.8740 1.9367 2.3932 2.4020 5.9278 5.9641 7.9928 8.0148 8.2225 8.2419 10.0273 10.0915 k = 0.5000 0.2557 0.2508 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8808 -6.8807 -0.5135 -0.4938 1.9092 1.9584 2.4226 2.4274 5.8764 5.9064 8.0392 8.0581 8.1912 8.2064 9.9988 10.0509 k = 0.5000 0.2639 0.2391 ( 3590 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8833 -6.8832 -0.5173 -0.5026 1.9376 1.9738 2.4469 2.4490 5.8357 5.8588 8.0789 8.0939 8.1674 8.1787 9.9729 10.0126 k = 0.5000 0.2722 0.2275 ( 3590 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8851 -6.8851 -0.5193 -0.5096 1.9592 1.9831 2.4650 2.4657 5.8068 5.8225 8.1101 8.1201 8.1513 8.1586 9.9534 9.9801 k = 0.5000 0.2804 0.2158 ( 3590 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8862 -6.8862 -0.5196 -0.5148 1.9745 1.9863 2.4762 2.4763 5.7907 5.7987 8.1305 8.1344 8.1432 8.1465 9.9432 9.9566 k = 0.5000 0.2887 0.2041 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8866 -6.8866 -0.5181 -0.5181 1.9834 1.9834 2.4799 2.4799 5.7880 5.7880 8.1367 8.1367 8.1431 8.1431 9.9440 9.9440 k = 0.5000 0.2887 0.2041 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8866 -6.8866 -0.5181 -0.5181 1.9834 1.9834 2.4799 2.4799 5.7880 5.7880 8.1367 8.1367 8.1431 8.1431 9.9440 9.9440 k = 0.4958 0.2863 0.2177 ( 3589 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8862 -6.8862 -0.5196 -0.5147 1.9743 1.9863 2.4761 2.4762 5.7908 5.7988 8.1308 8.1335 8.1444 8.1458 9.9432 9.9568 k = 0.4917 0.2839 0.2313 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8851 -6.8850 -0.5193 -0.5095 1.9589 1.9829 2.4648 2.4653 5.8073 5.8231 8.1108 8.1179 8.1552 8.1559 9.9537 9.9807 k = 0.4875 0.2815 0.2449 ( 3591 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8832 -6.8832 -0.5172 -0.5024 1.9368 1.9734 2.4465 2.4481 5.8368 5.8601 8.0800 8.0906 8.1736 8.1740 9.9737 10.0137 k = 0.4833 0.2791 0.2586 ( 3583 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8806 -6.8806 -0.5133 -0.4934 1.9079 1.9576 2.4222 2.4258 5.8783 5.9085 8.0410 8.0541 8.1994 8.1996 9.9999 10.0526 k = 0.4792 0.2766 0.2722 ( 3583 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8774 -6.8773 -0.5077 -0.4826 1.8719 1.9352 2.3931 2.3995 5.9305 5.9669 7.9961 8.0106 8.2323 8.2324 10.0287 10.0936 k = 0.4750 0.2742 0.2858 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8734 -6.8733 -0.5005 -0.4699 1.8289 1.9061 2.3605 2.3705 5.9918 6.0335 7.9480 7.9630 8.2723 8.2723 10.0558 10.1322 k = 0.4708 0.2718 0.2994 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8687 -6.8686 -0.4917 -0.4554 1.7790 1.8702 2.3260 2.3399 6.0601 6.1062 7.8994 7.9139 8.3190 8.3191 10.0769 10.1638 k = 0.4667 0.2694 0.3130 ( 3588 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8635 -6.8633 -0.4813 -0.4390 1.7227 1.8276 2.2907 2.3086 6.1330 6.1825 7.8532 7.8659 8.3726 8.3727 10.0882 10.1841 k = 0.4625 0.2670 0.3266 ( 3586 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8576 -6.8574 -0.4695 -0.4208 1.6605 1.7787 2.2556 2.2772 6.2080 6.2595 7.8124 7.8218 8.4327 8.4329 10.0865 10.1893 k = 0.4583 0.2646 0.3402 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1387 -39.1387 -6.8512 -6.8510 -0.4564 -0.4009 1.5933 1.7241 2.2214 2.2460 6.2820 6.3339 7.7803 7.7847 8.4991 8.4994 10.0702 10.1770 k = 0.4542 0.2622 0.3538 ( 3578 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8443 -6.8441 -0.4421 -0.3793 1.5220 1.6648 2.1881 2.2153 6.3515 6.4020 7.7577 7.7603 8.5716 8.5719 10.0389 10.1468 k = 0.4500 0.2598 0.3674 ( 3582 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8370 -6.8367 -0.4267 -0.3560 1.4475 1.6020 2.1561 2.1850 6.4128 6.4597 7.7441 7.7561 8.6500 8.6503 9.9936 10.0996 k = 0.4458 0.2574 0.3810 ( 3580 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8292 -6.8290 -0.4103 -0.3312 1.3708 1.5366 2.1251 2.1553 6.4623 6.5037 7.7467 7.7706 8.7339 8.7343 9.9366 10.0380 k = 0.4417 0.2550 0.3946 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.8212 -6.8209 -0.3933 -0.3049 1.2927 1.4699 2.0951 2.1262 6.4974 6.5318 7.7673 7.8053 8.8232 8.8235 9.8708 9.9653 k = 0.4375 0.2526 0.4082 ( 3589 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1391 -39.1390 -39.1388 -39.1388 -6.8128 -6.8125 -0.3757 -0.2773 1.2140 1.4030 2.0660 2.0976 6.5169 6.5435 7.8059 7.8596 8.9173 8.9176 9.7994 9.8850 k = 0.4333 0.2502 0.4219 ( 3585 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1391 -39.1390 -39.1388 -39.1388 -6.8043 -6.8039 -0.3579 -0.2484 1.1357 1.3368 2.0377 2.0696 6.5214 6.5405 7.8601 7.9306 9.0160 9.0161 9.7262 9.8012 k = 0.4292 0.2478 0.4355 ( 3581 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.7956 -6.7953 -0.3400 -0.2186 1.0583 1.2723 2.0102 2.0422 6.5129 6.5253 7.9256 8.0136 9.1186 9.1187 9.6554 9.7179 k = 0.4250 0.2454 0.4491 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7869 -6.7865 -0.3226 -0.1879 0.9827 1.2105 1.9834 2.0154 6.4942 6.5009 7.9966 8.1028 9.2239 9.2245 9.5922 9.6404 k = 0.4208 0.2430 0.4627 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7783 -6.7778 -0.3058 -0.1568 0.9095 1.1521 1.9574 1.9894 6.4678 6.4699 8.0658 8.1911 9.3294 9.3312 9.5435 9.5765 k = 0.4167 0.2406 0.4763 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7697 -6.7693 -0.2900 -0.1257 0.8397 1.0979 1.9322 1.9642 6.4347 6.4363 8.1255 8.2700 9.4222 9.4277 9.5266 9.5457 k = 0.4125 0.2382 0.4899 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7614 -6.7609 -0.2758 -0.0952 0.7742 1.0488 1.9079 1.9397 6.3969 6.4014 8.1678 8.3297 9.4589 9.4711 9.5903 9.5995 k = 0.4083 0.2358 0.5035 ( 3569 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7533 -6.7528 -0.2634 -0.0661 0.7138 1.0054 1.8845 1.9163 6.3579 6.3647 8.1866 8.3613 9.4799 9.5011 9.6989 9.7049 k = 0.4042 0.2333 0.5171 ( 3565 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7456 -6.7452 -0.2533 -0.0393 0.6601 0.9683 1.8620 1.8938 6.3187 6.3273 8.1796 8.3605 9.5301 9.5561 9.8146 9.8198 k = 0.4000 0.2309 0.5307 ( 3565 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7384 -6.7380 -0.2457 -0.0163 0.6146 0.9382 1.8406 1.8724 6.2800 6.2901 8.1488 8.3297 9.6126 9.6381 9.9315 9.9364 k = 0.3958 0.2285 0.5443 ( 3561 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7318 -6.7313 -0.2408 0.0012 0.5791 0.9153 1.8204 1.8522 6.2425 6.2538 8.0988 8.2756 9.7213 9.7425 10.0473 10.0523 k = 0.3917 0.2261 0.5579 ( 3563 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7258 -6.7253 -0.2386 0.0118 0.5553 0.8998 1.8013 1.8333 6.2066 6.2189 8.0347 8.2055 9.8478 9.8628 10.1605 10.1655 k = 0.3875 0.2237 0.5715 ( 3562 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7205 -6.7200 -0.2390 0.0142 0.5445 0.8918 1.7836 1.8157 6.1726 6.1858 7.9608 8.1252 9.9840 9.9920 10.2698 10.2750 k = 0.3833 0.2213 0.5852 ( 3560 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4269 -39.1390 -39.1389 -39.1388 -39.1388 -6.7161 -6.7156 -0.2417 0.0086 0.5466 0.8909 1.7672 1.7995 6.1409 6.1547 7.8807 8.0389 10.1208 10.1209 10.3756 10.3806 k = 0.3792 0.2189 0.5988 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7126 -6.7121 -0.2461 -0.0037 0.5605 0.8968 1.7523 1.7848 6.1115 6.1259 7.7970 7.9494 10.2355 10.2442 10.4798 10.4845 k = 0.3750 0.2165 0.6124 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.6250-0.0722 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7100 -6.7095 -0.2517 -0.0207 0.5840 0.9089 1.7389 1.7716 6.0848 6.0997 7.7114 7.8585 10.3159 10.3339 10.5722 10.5771 k = 0.6181-0.0842 0.4082 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7068 -6.7064 -0.2621 -0.0516 0.6321 0.9361 1.7186 1.7518 6.0430 6.0586 7.5670 7.7060 10.4118 10.4450 10.6878 10.6928 k = 0.6111-0.0962 0.4082 ( 3576 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7042 -6.7038 -0.2729 -0.0821 0.6834 0.9673 1.6999 1.7335 6.0023 6.0186 7.4219 7.5535 10.5086 10.5569 10.8040 10.8107 k = 0.6042-0.1083 0.4082 ( 3570 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1389 -39.1388 -6.7021 -6.7016 -0.2842 -0.1119 0.7371 1.0018 1.6828 1.7168 5.9627 5.9794 7.2783 7.4028 10.6067 10.6694 10.9201 10.9304 k = 0.5972-0.1203 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.7004 -6.7000 -0.2956 -0.1405 0.7923 1.0386 1.6677 1.7018 5.9239 5.9409 7.1379 7.2558 10.7061 10.7822 11.0360 11.0507 k = 0.5903-0.1323 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6991 -6.6987 -0.3069 -0.1679 0.8483 1.0769 1.6548 1.6888 5.8859 5.9029 7.0024 7.1137 10.8065 10.8948 11.1518 11.1682 k = 0.5833-0.1443 0.4082 ( 3568 PWs) bands (ev): -72.4855 -72.4855 -39.4271 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6981 -6.6977 -0.3179 -0.1938 0.9043 1.1157 1.6445 1.6780 5.8486 5.8653 6.8733 6.9780 10.9076 11.0066 11.2676 11.2798 k = 0.5764-0.1564 0.4082 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6974 -6.6970 -0.3285 -0.2182 0.9592 1.1536 1.6370 1.6695 5.8116 5.8278 6.7520 6.8499 11.0089 11.1169 11.3831 11.3901 k = 0.5694-0.1684 0.4082 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6969 -6.6966 -0.3384 -0.2410 1.0124 1.1895 1.6329 1.6636 5.7750 5.7900 6.6400 6.7307 11.1096 11.2249 11.4979 11.5002 k = 0.5625-0.1804 0.4082 ( 3564 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6966 -6.6963 -0.3475 -0.2620 1.0627 1.2222 1.6325 1.6604 5.7384 5.7520 6.5385 6.6213 11.2092 11.3295 11.6096 11.6112 k = 0.5556-0.1925 0.4082 ( 3556 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6965 -6.6962 -0.3556 -0.2814 1.1093 1.2505 1.6359 1.6601 5.7021 5.7138 6.4484 6.5228 11.3066 11.4295 11.7175 11.7221 k = 0.5486-0.2045 0.4082 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6965 -6.6962 -0.3626 -0.2990 1.1515 1.2736 1.6430 1.6626 5.6663 5.6756 6.3706 6.4359 11.4008 11.5232 11.8226 11.8291 k = 0.5417-0.2165 0.4082 ( 3544 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6965 -6.6963 -0.3683 -0.3148 1.1885 1.2912 1.6532 1.6678 5.6314 5.6383 6.3053 6.3611 11.4905 11.6089 11.9232 11.9306 k = 0.5347-0.2285 0.4082 ( 3544 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1389 -39.1388 -39.1388 -6.6966 -6.6964 -0.3728 -0.3288 1.2201 1.3036 1.6652 1.6750 5.5985 5.6030 6.2524 6.2984 11.5742 11.6842 12.0171 12.0244 k = 0.5278-0.2406 0.4082 ( 3552 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6967 -6.6965 -0.3757 -0.3410 1.2463 1.3112 1.6776 1.6833 5.5687 5.5713 6.2113 6.2476 11.6501 11.7470 12.1018 12.1081 k = 0.5208-0.2526 0.4082 ( 3556 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6968 -6.6967 -0.3772 -0.3514 1.2674 1.3148 1.6889 1.6917 5.5434 5.5446 6.1813 6.2082 11.7162 11.7949 12.1738 12.1784 k = 0.5139-0.2646 0.4082 ( 3566 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6968 -0.3771 -0.3601 1.2840 1.3148 1.6978 1.6989 5.5241 5.5245 6.1617 6.1794 11.7702 11.8259 12.2292 12.2321 k = 0.5069-0.2766 0.4082 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6969 -0.3754 -0.3669 1.2966 1.3118 1.7035 1.7037 5.5119 5.5120 6.1519 6.1607 11.8100 11.8389 12.2645 12.2658 k = 0.5000-0.2887 0.4082 ( 3572 PWs) bands (ev): -72.4855 -72.4855 -39.4270 -39.4270 -39.1390 -39.1390 -39.1388 -39.1388 -6.6969 -6.6969 -0.3720 -0.3720 1.3057 1.3057 1.7054 1.7054 5.5077 5.5077 6.1516 6.1516 11.8333 11.8333 12.2770 12.2770 Writing output data file MgTe.save init_run : 4.69s CPU 13.06s WALL ( 1 calls) electrons : 195.71s CPU 201.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.36s CPU 1.47s WALL ( 1 calls) Called by electrons: c_bands : 195.68s CPU 201.27s WALL ( 1 calls) v_of_rho : 0.09s CPU 0.97s WALL ( 1 calls) v_h : 0.00s CPU 0.03s WALL ( 1 calls) v_xc : 0.08s CPU 0.61s WALL ( 1 calls) newd : 0.24s CPU 0.44s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 327 calls) cegterg : 147.10s CPU 148.20s WALL ( 532 calls) Called by sum_band: Called by *egterg: h_psi : 90.83s CPU 94.72s WALL ( 8577 calls) s_psi : 4.03s CPU 4.33s WALL ( 8577 calls) g_psi : 0.25s CPU 0.33s WALL ( 7718 calls) cdiaghg : 32.21s CPU 33.34s WALL ( 8045 calls) cegterg:over : 10.95s CPU 9.72s WALL ( 7718 calls) cegterg:upda : 2.47s CPU 2.65s WALL ( 7718 calls) cegterg:last : 1.76s CPU 1.78s WALL ( 1519 calls) Called by h_psi: h_psi:vloc : 82.07s CPU 85.26s WALL ( 8577 calls) h_psi:vnl : 8.68s CPU 9.19s WALL ( 8577 calls) add_vuspsi : 1.94s CPU 3.25s WALL ( 8577 calls) General routines calbec : 6.72s CPU 5.84s WALL ( 8577 calls) fft : 0.60s CPU 1.27s WALL ( 19 calls) ffts : 0.01s CPU 0.02s WALL ( 4 calls) fftw : 76.97s CPU 79.10s WALL ( 454240 calls) interpolate : 0.02s CPU 0.05s WALL ( 4 calls) davcio : 0.05s CPU 4.45s WALL ( 654 calls) Parallel routines fft_scatter : 48.57s CPU 49.74s WALL ( 454263 calls) PWSCF : 4m 2.61s CPU 6m33.04s WALL This run was terminated on: 22:18:29 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=