Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./Sn.save/ file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 8 853 572 91 Max 36 28 9 859 586 93 Sum 1285 1003 295 30827 20827 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 461.4360 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673789 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E 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 0.0816327), 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 0.3061224), 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 0.4183673), 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 0.0649039 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 0.0288461), 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 0.2023810), 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: 30827 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20827 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 150, 36) NL pseudopotentials 0.08 Mb ( 75, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 858) G-vector shells 0.00 Mb ( 268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.33 Mb ( 150, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Sn.save/charge-density.dat Starting wfc are 36 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 5.1 secs Computing kpt #: 2 total cpu time spent up to now is 5.3 secs Computing kpt #: 3 total cpu time spent up to now is 5.5 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 5.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.9 secs Computing kpt #: 7 total cpu time spent up to now is 6.1 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.4 secs Computing kpt #: 10 total cpu time spent up to now is 6.6 secs Computing kpt #: 11 total cpu time spent up to now is 6.7 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.2 secs Computing kpt #: 15 total cpu time spent up to now is 7.4 secs Computing kpt #: 16 total cpu time spent up to now is 7.5 secs Computing kpt #: 17 total cpu time spent up to now is 7.7 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.0 secs Computing kpt #: 20 total cpu time spent up to now is 8.2 secs Computing kpt #: 21 total cpu time spent up to now is 8.4 secs Computing kpt #: 22 total cpu time spent up to now is 8.6 secs Computing kpt #: 23 total cpu time spent up to now is 8.7 secs Computing kpt #: 24 total cpu time spent up to now is 8.9 secs Computing kpt #: 25 total cpu time spent up to now is 9.4 secs Computing kpt #: 26 total cpu time spent up to now is 9.6 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.0 secs Computing kpt #: 29 total cpu time spent up to now is 10.2 secs Computing kpt #: 30 total cpu time spent up to now is 10.3 secs Computing kpt #: 31 total cpu time spent up to now is 10.5 secs Computing kpt #: 32 total cpu time spent up to now is 10.7 secs Computing kpt #: 33 total cpu time spent up to now is 10.9 secs Computing kpt #: 34 total cpu time spent up to now is 11.1 secs Computing kpt #: 35 total cpu time spent up to now is 11.3 secs Computing kpt #: 36 total cpu time spent up to now is 11.5 secs Computing kpt #: 37 total cpu time spent up to now is 11.6 secs Computing kpt #: 38 total cpu time spent up to now is 11.8 secs Computing kpt #: 39 total cpu time spent up to now is 12.0 secs Computing kpt #: 40 total cpu time spent up to now is 12.2 secs Computing kpt #: 41 total cpu time spent up to now is 12.4 secs Computing kpt #: 42 total cpu time spent up to now is 12.6 secs Computing kpt #: 43 total cpu time spent up to now is 12.8 secs Computing kpt #: 44 total cpu time spent up to now is 13.0 secs Computing kpt #: 45 total cpu time spent up to now is 13.2 secs Computing kpt #: 46 total cpu time spent up to now is 13.3 secs Computing kpt #: 47 total cpu time spent up to now is 13.5 secs Computing kpt #: 48 total cpu time spent up to now is 13.7 secs Computing kpt #: 49 total cpu time spent up to now is 13.9 secs Computing kpt #: 50 total cpu time spent up to now is 14.1 secs Computing kpt #: 51 total cpu time spent up to now is 14.3 secs Computing kpt #: 52 total cpu time spent up to now is 14.5 secs Computing kpt #: 53 total cpu time spent up to now is 14.7 secs Computing kpt #: 54 total cpu time spent up to now is 14.9 secs Computing kpt #: 55 total cpu time spent up to now is 15.1 secs Computing kpt #: 56 total cpu time spent up to now is 15.3 secs Computing kpt #: 57 total cpu time spent up to now is 15.4 secs Computing kpt #: 58 total cpu time spent up to now is 15.6 secs Computing kpt #: 59 total cpu time spent up to now is 15.8 secs Computing kpt #: 60 total cpu time spent up to now is 16.0 secs Computing kpt #: 61 total cpu time spent up to now is 16.2 secs Computing kpt #: 62 total cpu time spent up to now is 16.4 secs Computing kpt #: 63 total cpu time spent up to now is 16.6 secs Computing kpt #: 64 total cpu time spent up to now is 16.8 secs Computing kpt #: 65 total cpu time spent up to now is 17.0 secs Computing kpt #: 66 total cpu time spent up to now is 17.2 secs Computing kpt #: 67 total cpu time spent up to now is 17.4 secs Computing kpt #: 68 total cpu time spent up to now is 17.5 secs Computing kpt #: 69 total cpu time spent up to now is 17.7 secs Computing kpt #: 70 total cpu time spent up to now is 17.9 secs Computing kpt #: 71 total cpu time spent up to now is 18.1 secs Computing kpt #: 72 total cpu time spent up to now is 18.3 secs Computing kpt #: 73 total cpu time spent up to now is 18.5 secs Computing kpt #: 74 total cpu time spent up to now is 18.6 secs Computing kpt #: 75 total cpu time spent up to now is 18.8 secs Computing kpt #: 76 total cpu time spent up to now is 19.0 secs Computing kpt #: 77 total cpu time spent up to now is 19.2 secs Computing kpt #: 78 total cpu time spent up to now is 19.4 secs Computing kpt #: 79 total cpu time spent up to now is 19.5 secs Computing kpt #: 80 total cpu time spent up to now is 19.7 secs Computing kpt #: 81 total cpu time spent up to now is 19.9 secs Computing kpt #: 82 total cpu time spent up to now is 20.1 secs Computing kpt #: 83 total cpu time spent up to now is 20.3 secs Computing kpt #: 84 total cpu time spent up to now is 20.4 secs Computing kpt #: 85 total cpu time spent up to now is 20.6 secs Computing kpt #: 86 total cpu time spent up to now is 20.8 secs Computing kpt #: 87 total cpu time spent up to now is 21.0 secs Computing kpt #: 88 total cpu time spent up to now is 21.2 secs Computing kpt #: 89 total cpu time spent up to now is 21.4 secs Computing kpt #: 90 total cpu time spent up to now is 21.6 secs Computing kpt #: 91 total cpu time spent up to now is 21.8 secs Computing kpt #: 92 total cpu time spent up to now is 21.9 secs Computing kpt #: 93 total cpu time spent up to now is 22.1 secs Computing kpt #: 94 total cpu time spent up to now is 22.3 secs Computing kpt #: 95 total cpu time spent up to now is 22.5 secs Computing kpt #: 96 total cpu time spent up to now is 22.7 secs Computing kpt #: 97 total cpu time spent up to now is 22.9 secs Computing kpt #: 98 total cpu time spent up to now is 23.1 secs Computing kpt #: 99 total cpu time spent up to now is 23.3 secs Computing kpt #: 100 total cpu time spent up to now is 23.4 secs Computing kpt #: 101 total cpu time spent up to now is 23.6 secs Computing kpt #: 102 total cpu time spent up to now is 23.8 secs Computing kpt #: 103 total cpu time spent up to now is 24.0 secs Computing kpt #: 104 total cpu time spent up to now is 24.2 secs Computing kpt #: 105 total cpu time spent up to now is 24.4 secs Computing kpt #: 106 total cpu time spent up to now is 24.6 secs Computing kpt #: 107 total cpu time spent up to now is 24.8 secs Computing kpt #: 108 total cpu time spent up to now is 25.0 secs Computing kpt #: 109 total cpu time spent up to now is 25.2 secs Computing kpt #: 110 total cpu time spent up to now is 25.3 secs Computing kpt #: 111 total cpu time spent up to now is 25.5 secs Computing kpt #: 112 total cpu time spent up to now is 25.7 secs Computing kpt #: 113 total cpu time spent up to now is 25.9 secs Computing kpt #: 114 total cpu time spent up to now is 26.1 secs Computing kpt #: 115 total cpu time spent up to now is 26.2 secs Computing kpt #: 116 total cpu time spent up to now is 26.4 secs Computing kpt #: 117 total cpu time spent up to now is 26.6 secs Computing kpt #: 118 total cpu time spent up to now is 26.7 secs Computing kpt #: 119 total cpu time spent up to now is 26.9 secs Computing kpt #: 120 total cpu time spent up to now is 27.1 secs Computing kpt #: 121 total cpu time spent up to now is 27.3 secs Computing kpt #: 122 total cpu time spent up to now is 27.4 secs Computing kpt #: 123 total cpu time spent up to now is 27.6 secs Computing kpt #: 124 total cpu time spent up to now is 27.8 secs Computing kpt #: 125 total cpu time spent up to now is 28.0 secs Computing kpt #: 126 total cpu time spent up to now is 28.1 secs Computing kpt #: 127 total cpu time spent up to now is 28.3 secs Computing kpt #: 128 total cpu time spent up to now is 28.5 secs Computing kpt #: 129 total cpu time spent up to now is 28.6 secs Computing kpt #: 130 total cpu time spent up to now is 28.8 secs Computing kpt #: 131 total cpu time spent up to now is 29.0 secs Computing kpt #: 132 total cpu time spent up to now is 29.1 secs Computing kpt #: 133 total cpu time spent up to now is 29.3 secs Computing kpt #: 134 total cpu time spent up to now is 29.5 secs Computing kpt #: 135 total cpu time spent up to now is 29.6 secs Computing kpt #: 136 total cpu time spent up to now is 29.8 secs Computing kpt #: 137 total cpu time spent up to now is 30.0 secs Computing kpt #: 138 total cpu time spent up to now is 30.1 secs Computing kpt #: 139 total cpu time spent up to now is 30.3 secs Computing kpt #: 140 total cpu time spent up to now is 30.5 secs Computing kpt #: 141 total cpu time spent up to now is 30.6 secs Computing kpt #: 142 total cpu time spent up to now is 30.8 secs Computing kpt #: 143 total cpu time spent up to now is 30.9 secs Computing kpt #: 144 total cpu time spent up to now is 31.1 secs Computing kpt #: 145 total cpu time spent up to now is 31.3 secs Computing kpt #: 146 total cpu time spent up to now is 31.4 secs Computing kpt #: 147 total cpu time spent up to now is 31.6 secs Computing kpt #: 148 total cpu time spent up to now is 31.7 secs Computing kpt #: 149 total cpu time spent up to now is 31.9 secs Computing kpt #: 150 total cpu time spent up to now is 32.1 secs Computing kpt #: 151 total cpu time spent up to now is 32.2 secs Computing kpt #: 152 total cpu time spent up to now is 32.4 secs Computing kpt #: 153 total cpu time spent up to now is 32.5 secs Computing kpt #: 154 total cpu time spent up to now is 32.7 secs Computing kpt #: 155 total cpu time spent up to now is 32.9 secs Computing kpt #: 156 total cpu time spent up to now is 33.0 secs Computing kpt #: 157 total cpu time spent up to now is 33.2 secs Computing kpt #: 158 total cpu time spent up to now is 33.4 secs Computing kpt #: 159 total cpu time spent up to now is 33.5 secs Computing kpt #: 160 total cpu time spent up to now is 33.7 secs Computing kpt #: 161 total cpu time spent up to now is 33.8 secs Computing kpt #: 162 total cpu time spent up to now is 34.0 secs Computing kpt #: 163 total cpu time spent up to now is 34.2 secs Computing kpt #: 164 total cpu time spent up to now is 34.3 secs Computing kpt #: 165 total cpu time spent up to now is 34.5 secs Computing kpt #: 166 total cpu time spent up to now is 34.7 secs Computing kpt #: 167 total cpu time spent up to now is 34.8 secs Computing kpt #: 168 total cpu time spent up to now is 35.0 secs Computing kpt #: 169 total cpu time spent up to now is 35.2 secs Computing kpt #: 170 total cpu time spent up to now is 35.4 secs Computing kpt #: 171 total cpu time spent up to now is 35.5 secs Computing kpt #: 172 total cpu time spent up to now is 35.7 secs Computing kpt #: 173 total cpu time spent up to now is 35.9 secs Computing kpt #: 174 total cpu time spent up to now is 36.1 secs Computing kpt #: 175 total cpu time spent up to now is 36.3 secs Computing kpt #: 176 total cpu time spent up to now is 36.5 secs Computing kpt #: 177 total cpu time spent up to now is 36.7 secs Computing kpt #: 178 total cpu time spent up to now is 36.9 secs Computing kpt #: 179 total cpu time spent up to now is 37.2 secs Computing kpt #: 180 total cpu time spent up to now is 37.4 secs Computing kpt #: 181 total cpu time spent up to now is 37.6 secs Computing kpt #: 182 total cpu time spent up to now is 37.8 secs Computing kpt #: 183 total cpu time spent up to now is 38.0 secs Computing kpt #: 184 total cpu time spent up to now is 38.2 secs Computing kpt #: 185 total cpu time spent up to now is 38.4 secs Computing kpt #: 186 total cpu time spent up to now is 38.6 secs Computing kpt #: 187 total cpu time spent up to now is 38.8 secs Computing kpt #: 188 total cpu time spent up to now is 38.9 secs Computing kpt #: 189 total cpu time spent up to now is 39.2 secs Computing kpt #: 190 total cpu time spent up to now is 39.4 secs Computing kpt #: 191 total cpu time spent up to now is 39.6 secs Computing kpt #: 192 total cpu time spent up to now is 39.8 secs Computing kpt #: 193 total cpu time spent up to now is 40.0 secs Computing kpt #: 194 total cpu time spent up to now is 40.2 secs Computing kpt #: 195 total cpu time spent up to now is 40.3 secs Computing kpt #: 196 total cpu time spent up to now is 40.5 secs Computing kpt #: 197 total cpu time spent up to now is 40.7 secs Computing kpt #: 198 total cpu time spent up to now is 40.9 secs Computing kpt #: 199 total cpu time spent up to now is 41.1 secs Computing kpt #: 200 total cpu time spent up to now is 41.3 secs Computing kpt #: 201 total cpu time spent up to now is 41.5 secs Computing kpt #: 202 total cpu time spent up to now is 41.7 secs Computing kpt #: 203 total cpu time spent up to now is 41.9 secs Computing kpt #: 204 total cpu time spent up to now is 42.1 secs Computing kpt #: 205 total cpu time spent up to now is 42.3 secs Computing kpt #: 206 total cpu time spent up to now is 42.5 secs Computing kpt #: 207 total cpu time spent up to now is 42.7 secs Computing kpt #: 208 total cpu time spent up to now is 42.8 secs Computing kpt #: 209 total cpu time spent up to now is 43.0 secs Computing kpt #: 210 total cpu time spent up 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Computing kpt #: 226 total cpu time spent up to now is 46.4 secs Computing kpt #: 227 total cpu time spent up to now is 46.6 secs Computing kpt #: 228 total cpu time spent up to now is 46.8 secs Computing kpt #: 229 total cpu time spent up to now is 47.0 secs Computing kpt #: 230 total cpu time spent up to now is 47.2 secs Computing kpt #: 231 total cpu time spent up to now is 47.4 secs Computing kpt #: 232 total cpu time spent up to now is 47.5 secs Computing kpt #: 233 total cpu time spent up to now is 47.7 secs Computing kpt #: 234 total cpu time spent up to now is 47.9 secs Computing kpt #: 235 total cpu time spent up to now is 48.1 secs Computing kpt #: 236 total cpu time spent up to now is 48.3 secs Computing kpt #: 237 total cpu time spent up to now is 48.5 secs Computing kpt #: 238 total cpu time spent up to now is 48.6 secs Computing kpt #: 239 total cpu time spent up to now is 48.8 secs Computing kpt #: 240 total cpu time spent up to now is 49.0 secs Computing kpt #: 241 total cpu time spent up to now is 49.2 secs Computing kpt #: 242 total cpu time spent up to now is 49.4 secs Computing kpt #: 243 total cpu time spent up to now is 49.5 secs Computing kpt #: 244 total cpu time spent up to now is 49.7 secs Computing kpt #: 245 total cpu time spent up to now is 49.9 secs Computing kpt #: 246 total cpu time spent up to now is 50.1 secs Computing kpt #: 247 total cpu time spent up to now is 50.3 secs Computing kpt #: 248 total cpu time spent up to now is 50.4 secs Computing kpt #: 249 total cpu time spent up to now is 50.6 secs Computing kpt #: 250 total cpu time spent up to now is 50.8 secs Computing kpt #: 251 total cpu time spent up to now is 51.0 secs Computing kpt #: 252 total cpu time spent up to now is 51.2 secs Computing kpt #: 253 total cpu time spent up to now is 51.4 secs Computing kpt #: 254 total cpu time spent up to now is 51.6 secs Computing kpt #: 255 total cpu time spent up to now is 51.8 secs Computing kpt #: 256 total cpu time spent up to now is 52.0 secs Computing kpt #: 257 total cpu time spent up to now is 52.2 secs Computing kpt #: 258 total cpu time spent up to now is 52.3 secs Computing kpt #: 259 total cpu time spent up to now is 52.5 secs Computing kpt #: 260 total cpu time spent up to now is 52.7 secs Computing kpt #: 261 total cpu time spent up to now is 52.9 secs Computing kpt #: 262 total cpu time spent up to now is 53.1 secs Computing kpt #: 263 total cpu time spent up to now is 53.3 secs Computing kpt #: 264 total cpu time spent up to now is 53.5 secs Computing kpt #: 265 total cpu time spent up to now is 53.7 secs Computing kpt #: 266 total cpu time spent up to now is 53.9 secs Computing kpt #: 267 total cpu time spent up to now is 54.0 secs Computing kpt #: 268 total cpu time spent up to now is 54.2 secs Computing kpt #: 269 total cpu time spent up to now is 54.4 secs Computing kpt #: 270 total cpu time spent up to now is 54.6 secs Computing kpt #: 271 total cpu time spent up to now is 54.8 secs Computing kpt #: 272 total cpu time spent up to now is 55.0 secs Computing kpt #: 273 total cpu time spent up to now is 55.2 secs Computing kpt #: 274 total cpu time spent up to now is 55.4 secs Computing kpt #: 275 total cpu time spent up to now is 55.6 secs Computing kpt #: 276 total cpu time spent up to now is 55.7 secs Computing kpt #: 277 total cpu time spent up to now is 55.9 secs Computing kpt #: 278 total cpu time spent up to now is 56.1 secs Computing kpt #: 279 total cpu time spent up to now is 56.3 secs Computing kpt #: 280 total cpu time spent up to now is 56.5 secs Computing kpt #: 281 total cpu time spent up to now is 56.6 secs Computing kpt #: 282 total cpu time spent up to now is 56.8 secs Computing kpt #: 283 total cpu time spent up to now is 57.0 secs Computing kpt #: 284 total cpu time spent up to now is 57.2 secs Computing kpt #: 285 total cpu time spent up to now is 57.4 secs Computing kpt #: 286 total cpu time spent up to now is 57.6 secs Computing kpt #: 287 total cpu time spent up to now is 57.8 secs Computing kpt #: 288 total cpu time spent up to now is 58.0 secs Computing kpt #: 289 total cpu time spent up to now is 58.2 secs Computing kpt #: 290 total cpu time spent up to now is 58.4 secs Computing kpt #: 291 total cpu time spent up to now is 58.6 secs Computing kpt #: 292 total cpu time spent up to now is 58.8 secs Computing kpt #: 293 total cpu time spent up to now is 59.0 secs Computing kpt #: 294 total cpu time spent up to now is 59.2 secs Computing kpt #: 295 total cpu time spent up to now is 59.3 secs Computing kpt #: 296 total cpu time spent up to now is 59.5 secs Computing kpt #: 297 total cpu time spent up to now is 59.7 secs Computing kpt #: 298 total cpu time spent up to now is 59.9 secs Computing kpt #: 299 total cpu time spent up to now is 60.1 secs Computing kpt #: 300 total cpu time spent up to now is 60.3 secs Computing kpt #: 301 total cpu time spent up to now is 60.5 secs Computing kpt #: 302 total cpu time spent up to now is 60.7 secs Computing kpt #: 303 total cpu time spent up to now is 60.9 secs Computing kpt #: 304 total cpu time spent up to now is 61.0 secs Computing kpt #: 305 total cpu time spent up to now is 61.2 secs Computing kpt #: 306 total cpu time spent up to now is 61.4 secs Computing kpt #: 307 total cpu time spent up to now is 61.6 secs Computing kpt #: 308 total cpu time spent up to now is 61.8 secs Computing kpt #: 309 total cpu time spent up to now is 62.0 secs Computing kpt #: 310 total cpu time spent up to now is 62.2 secs Computing kpt #: 311 total cpu time spent up to now is 62.4 secs Computing kpt #: 312 total cpu time spent up to now is 62.6 secs Computing kpt #: 313 total cpu time spent up to now is 62.8 secs Computing kpt #: 314 total cpu time spent up to now is 62.9 secs Computing kpt #: 315 total cpu time spent up to now is 63.1 secs Computing kpt #: 316 total cpu time spent up to now is 63.3 secs Computing kpt #: 317 total cpu time spent up to now is 63.5 secs Computing kpt #: 318 total cpu time spent up to now is 63.7 secs Computing kpt #: 319 total cpu time spent up to now is 63.9 secs Computing kpt #: 320 total cpu time spent up to now is 64.1 secs Computing kpt #: 321 total cpu time spent up to now is 64.3 secs Computing kpt #: 322 total cpu time spent up to now is 64.4 secs Computing kpt #: 323 total cpu time spent up to now is 64.6 secs Computing kpt #: 324 total cpu time spent up to now is 64.8 secs Computing kpt #: 325 total cpu time spent up to now is 65.0 secs Computing kpt #: 326 total cpu time spent up to now is 65.2 secs Computing kpt #: 327 total cpu time spent up to now is 65.4 secs ethr = 3.57E-08, avg # of iterations = 13.6 total cpu time spent up to now is 65.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3320 -13.3320 -13.1194 -13.1194 -13.1194 -13.1194 -13.0663 -13.0663 -13.0663 -13.0663 -12.9492 -12.9492 -2.6834 -2.6834 7.2869 7.2869 7.5364 7.5364 8.2171 8.2171 8.2171 8.2171 9.7518 9.7518 10.2270 10.2270 10.2270 10.2270 k = 0.0102-0.0059 0.0083 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3319 -13.3319 -13.1197 -13.1197 -13.1195 -13.1195 -13.0662 -13.0662 -13.0661 -13.0661 -12.9492 -12.9492 -2.6820 -2.6820 7.2418 7.2418 7.5590 7.5590 8.2075 8.2075 8.2331 8.2331 9.7587 9.7587 10.2268 10.2268 10.2346 10.2346 k = 0.0204-0.0118 0.0167 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2333 -14.2333 -14.1364 -14.1364 -14.1362 -14.1362 -13.3316 -13.3316 -13.1205 -13.1205 -13.1197 -13.1197 -13.0659 -13.0659 -13.0655 -13.0655 -12.9493 -12.9493 -2.6780 -2.6780 7.1403 7.1403 7.5934 7.5934 8.1796 8.1796 8.2808 8.2808 9.7772 9.7772 10.2275 10.2275 10.2572 10.2572 k = 0.0306-0.0177 0.0250 ( 2645 PWs) bands (ev): -14.2335 -14.2335 -14.2332 -14.2332 -14.1366 -14.1366 -14.1361 -14.1361 -13.3312 -13.3312 -13.1218 -13.1218 -13.1200 -13.1200 -13.0654 -13.0654 -13.0645 -13.0645 -12.9495 -12.9495 -2.6713 -2.6713 7.0153 7.0153 7.6101 7.6101 8.1354 8.1354 8.3576 8.3576 9.8019 9.8019 10.2331 10.2331 10.2941 10.2941 k = 0.0408-0.0236 0.0333 ( 2645 PWs) bands (ev): -14.2335 -14.2335 -14.2331 -14.2331 -14.1368 -14.1368 -14.1360 -14.1360 -13.3306 -13.3306 -13.1235 -13.1235 -13.1205 -13.1205 -13.0647 -13.0647 -13.0632 -13.0632 -12.9498 -12.9498 -2.6618 -2.6618 6.8789 6.8789 7.6040 7.6040 8.0777 8.0777 8.4572 8.4572 9.8242 9.8242 10.2501 10.2501 10.3443 10.3443 k = 0.0510-0.0295 0.0417 ( 2653 PWs) bands (ev): -14.2336 -14.2336 -14.2329 -14.2329 -14.1370 -14.1370 -14.1358 -14.1358 -13.3299 -13.3299 -13.1256 -13.1256 -13.1212 -13.1212 -13.0638 -13.0638 -13.0616 -13.0616 -12.9501 -12.9501 -2.6497 -2.6497 6.7360 6.7360 7.5787 7.5787 8.0093 8.0093 8.5723 8.5723 9.8349 9.8349 10.2857 10.2857 10.4066 10.4066 k = 0.0612-0.0353 0.0500 ( 2649 PWs) bands (ev): -14.2336 -14.2336 -14.2326 -14.2326 -14.1373 -14.1373 -14.1356 -14.1356 -13.3290 -13.3290 -13.1280 -13.1280 -13.1219 -13.1219 -13.0627 -13.0627 -13.0599 -13.0599 -12.9505 -12.9505 -2.6349 -2.6349 6.5890 6.5890 7.5387 7.5387 7.9328 7.9328 8.6966 8.6966 9.8287 9.8287 10.3436 10.3436 10.4797 10.4797 k = 0.0714-0.0412 0.0583 ( 2649 PWs) bands (ev): -14.2337 -14.2337 -14.2323 -14.2323 -14.1377 -14.1377 -14.1354 -14.1354 -13.3279 -13.3279 -13.1306 -13.1306 -13.1227 -13.1227 -13.0614 -13.0614 -13.0581 -13.0581 -12.9510 -12.9510 -2.6174 -2.6174 6.4393 6.4393 7.4879 7.4879 7.8504 7.8504 8.8261 8.8261 9.8062 9.8062 10.4219 10.4219 10.5624 10.5624 k = 0.0816-0.0471 0.0667 ( 2637 PWs) bands (ev): -14.2338 -14.2338 -14.2320 -14.2320 -14.1381 -14.1381 -14.1351 -14.1351 -13.3267 -13.3267 -13.1335 -13.1335 -13.1237 -13.1237 -13.0601 -13.0601 -13.0562 -13.0562 -12.9516 -12.9516 -2.5972 -2.5972 6.2878 6.2878 7.4292 7.4292 7.7639 7.7639 8.9576 8.9576 9.7713 9.7713 10.5162 10.5162 10.6533 10.6533 k = 0.0918-0.0530 0.0750 ( 2621 PWs) bands (ev): -14.2339 -14.2339 -14.2317 -14.2317 -14.1385 -14.1385 -14.1349 -14.1349 -13.3253 -13.3253 -13.1365 -13.1365 -13.1247 -13.1247 -13.0585 -13.0585 -13.0542 -13.0542 -12.9522 -12.9522 -2.5743 -2.5743 6.1351 6.1351 7.3645 7.3645 7.6746 7.6746 9.0892 9.0892 9.7275 9.7275 10.6222 10.6222 10.7515 10.7515 k = 0.1020-0.0589 0.0833 ( 2621 PWs) bands (ev): -14.2340 -14.2340 -14.2313 -14.2313 -14.1390 -14.1390 -14.1346 -14.1346 -13.3238 -13.3238 -13.1396 -13.1396 -13.1258 -13.1258 -13.0568 -13.0568 -13.0523 -13.0523 -12.9528 -12.9528 -2.5488 -2.5488 5.9815 5.9815 7.2954 7.2954 7.5835 7.5835 9.2191 9.2191 9.6777 9.6777 10.7371 10.7371 10.8558 10.8558 k = 0.1122-0.0648 0.0916 ( 2617 PWs) bands (ev): -14.2341 -14.2341 -14.2309 -14.2309 -14.1395 -14.1395 -14.1342 -14.1342 -13.3221 -13.3221 -13.1428 -13.1428 -13.1269 -13.1269 -13.0550 -13.0550 -13.0505 -13.0505 -12.9535 -12.9535 -2.5205 -2.5205 5.8275 5.8275 7.2232 7.2232 7.4916 7.4916 9.3458 9.3458 9.6238 9.6238 10.8585 10.8585 10.9655 10.9655 k = 0.1224-0.0707 0.1000 ( 2621 PWs) bands (ev): -14.2341 -14.2341 -14.2304 -14.2304 -14.1401 -14.1401 -14.1339 -14.1339 -13.3203 -13.3203 -13.1460 -13.1460 -13.1281 -13.1281 -13.0531 -13.0531 -13.0488 -13.0488 -12.9542 -12.9542 -2.4897 -2.4897 5.6731 5.6731 7.1489 7.1489 7.3993 7.3993 9.4681 9.4681 9.5674 9.5674 10.9852 10.9852 11.0799 11.0799 k = 0.1327-0.0766 0.1083 ( 2621 PWs) bands (ev): -14.2342 -14.2342 -14.2299 -14.2299 -14.1407 -14.1407 -14.1335 -14.1335 -13.3183 -13.3183 -13.1494 -13.1494 -13.1294 -13.1294 -13.0511 -13.0511 -13.0471 -13.0471 -12.9549 -12.9549 -2.4561 -2.4561 5.5186 5.5186 7.0731 7.0731 7.3073 7.3073 9.5094 9.5094 9.5846 9.5846 11.1159 11.1159 11.1981 11.1981 k = 0.1429-0.0825 0.1166 ( 2613 PWs) bands (ev): -14.2343 -14.2343 -14.2294 -14.2294 -14.1413 -14.1413 -14.1332 -14.1332 -13.3162 -13.3162 -13.1527 -13.1527 -13.1306 -13.1306 -13.0490 -13.0490 -13.0456 -13.0456 -12.9556 -12.9556 -2.4199 -2.4199 5.3641 5.3641 6.9965 6.9965 7.2159 7.2159 9.4507 9.4507 9.6938 9.6938 11.2501 11.2501 11.3197 11.3197 k = 0.1531-0.0884 0.1250 ( 2609 PWs) bands (ev): -14.2344 -14.2344 -14.2289 -14.2289 -14.1419 -14.1419 -14.1328 -14.1328 -13.3140 -13.3140 -13.1561 -13.1561 -13.1319 -13.1319 -13.0469 -13.0469 -13.0443 -13.0443 -12.9563 -12.9563 -2.3811 -2.3811 5.2097 5.2097 6.9197 6.9197 7.1255 7.1255 9.3919 9.3919 9.7942 9.7942 11.3870 11.3870 11.4442 11.4442 k = 0.1633-0.0943 0.1333 ( 2609 PWs) bands (ev): -14.2345 -14.2345 -14.2284 -14.2284 -14.1425 -14.1425 -14.1325 -14.1325 -13.3116 -13.3116 -13.1594 -13.1594 -13.1332 -13.1332 -13.0446 -13.0446 -13.0432 -13.0432 -12.9570 -12.9570 -2.3396 -2.3396 5.0554 5.0554 6.8430 6.8430 7.0363 7.0363 9.3336 9.3336 9.8843 9.8843 11.5263 11.5263 11.5710 11.5710 k = 0.1735-0.1002 0.1416 ( 2609 PWs) bands (ev): -14.2346 -14.2346 -14.2278 -14.2278 -14.1432 -14.1432 -14.1321 -14.1321 -13.3091 -13.3091 -13.1628 -13.1628 -13.1346 -13.1346 -13.0423 -13.0423 -13.0422 -13.0422 -12.9576 -12.9576 -2.2955 -2.2955 4.9014 4.9014 6.7669 6.7669 6.9486 6.9486 9.2761 9.2761 9.9627 9.9627 11.6675 11.6675 11.6998 11.6998 k = 0.1837-0.1060 0.1500 ( 2601 PWs) bands (ev): -14.2346 -14.2346 -14.2272 -14.2272 -14.1439 -14.1439 -14.1318 -14.1318 -13.3065 -13.3065 -13.1661 -13.1661 -13.1359 -13.1359 -13.0415 -13.0415 -13.0399 -13.0399 -12.9582 -12.9582 -2.2488 -2.2488 4.7478 4.7478 6.6915 6.6915 6.8626 6.8626 9.2198 9.2198 10.0279 10.0279 11.8104 11.8104 11.8301 11.8301 k = 0.1939-0.1119 0.1583 ( 2601 PWs) bands (ev): -14.2347 -14.2347 -14.2266 -14.2266 -14.1445 -14.1445 -14.1314 -14.1314 -13.3038 -13.3038 -13.1693 -13.1693 -13.1372 -13.1372 -13.0411 -13.0411 -13.0374 -13.0374 -12.9588 -12.9588 -2.1995 -2.1995 4.5945 4.5945 6.6172 6.6172 6.7783 6.7783 9.1649 9.1649 10.0788 10.0788 11.9547 11.9547 11.9618 11.9618 k = 0.2041-0.1178 0.1666 ( 2601 PWs) bands (ev): -14.2347 -14.2347 -14.2261 -14.2261 -14.1451 -14.1451 -14.1311 -14.1311 -13.3011 -13.3011 -13.1726 -13.1726 -13.1385 -13.1385 -13.0409 -13.0409 -13.0349 -13.0349 -12.9593 -12.9593 -2.1476 -2.1476 4.4417 4.4417 6.5442 6.5442 6.6960 6.6960 9.1117 9.1117 10.1147 10.1147 12.0945 12.0945 12.1002 12.1002 k = 0.2143-0.1237 0.1750 ( 2605 PWs) bands (ev): -14.2347 -14.2347 -14.2255 -14.2255 -14.1458 -14.1458 -14.1308 -14.1308 -13.2982 -13.2982 -13.1758 -13.1758 -13.1398 -13.1398 -13.0409 -13.0409 -13.0324 -13.0324 -12.9597 -12.9597 -2.0931 -2.0931 4.2893 4.2893 6.4727 6.4727 6.6158 6.6158 9.0604 9.0604 10.1354 10.1354 12.2281 12.2281 12.2467 12.2467 k = 0.2245-0.1296 0.1833 ( 2605 PWs) bands (ev): -14.2347 -14.2347 -14.2249 -14.2249 -14.1464 -14.1464 -14.1306 -14.1306 -13.2952 -13.2952 -13.1789 -13.1789 -13.1410 -13.1410 -13.0413 -13.0413 -13.0298 -13.0298 -12.9601 -12.9601 -2.0360 -2.0360 4.1375 4.1375 6.4028 6.4028 6.5377 6.5377 9.0112 9.0112 10.1411 10.1411 12.3624 12.3624 12.3940 12.3940 k = 0.2347-0.1355 0.1916 ( 2601 PWs) bands (ev): -14.2347 -14.2347 -14.2244 -14.2244 -14.1469 -14.1469 -14.1303 -14.1303 -13.2922 -13.2922 -13.1819 -13.1819 -13.1422 -13.1422 -13.0419 -13.0419 -13.0272 -13.0272 -12.9603 -12.9603 -1.9764 -1.9764 3.9863 3.9863 6.3347 6.3347 6.4619 6.4619 8.9643 8.9643 10.1327 10.1327 12.4974 12.4974 12.5420 12.5420 k = 0.2449-0.1414 0.2000 ( 2610 PWs) bands (ev): -14.2347 -14.2347 -14.2239 -14.2239 -14.1475 -14.1475 -14.1301 -14.1301 -13.2891 -13.2891 -13.1849 -13.1849 -13.1434 -13.1434 -13.0428 -13.0428 -13.0246 -13.0246 -12.9605 -12.9605 -1.9142 -1.9142 3.8357 3.8357 6.2685 6.2685 6.3884 6.3884 8.9196 8.9196 10.1116 10.1116 12.6330 12.6330 12.6905 12.6905 k = 0.2551-0.1473 0.2083 ( 2610 PWs) bands (ev): -14.2346 -14.2346 -14.2234 -14.2234 -14.1480 -14.1480 -14.1300 -14.1300 -13.2860 -13.2860 -13.1878 -13.1878 -13.1445 -13.1445 -13.0439 -13.0439 -13.0219 -13.0219 -12.9607 -12.9607 -1.8495 -1.8495 3.6858 3.6858 6.2044 6.2044 6.3174 6.3174 8.8775 8.8775 10.0793 10.0793 12.7692 12.7692 12.8393 12.8393 k = 0.2653-0.1532 0.2166 ( 2598 PWs) bands (ev): -14.2345 -14.2345 -14.2229 -14.2229 -14.1484 -14.1484 -14.1299 -14.1298 -13.2829 -13.2829 -13.1906 -13.1906 -13.1455 -13.1455 -13.0454 -13.0454 -13.0193 -13.0193 -12.9607 -12.9607 -1.7823 -1.7823 3.5365 3.5365 6.1423 6.1423 6.2487 6.2487 8.8379 8.8379 10.0375 10.0375 12.9060 12.9060 12.9884 12.9884 k = 0.2755-0.1591 0.2250 ( 2594 PWs) bands (ev): -14.2344 -14.2344 -14.2225 -14.2225 -14.1488 -14.1488 -14.1298 -14.1298 -13.2797 -13.2797 -13.1934 -13.1934 -13.1464 -13.1464 -13.0471 -13.0471 -13.0166 -13.0166 -12.9608 -12.9608 -1.7126 -1.7126 3.3881 3.3881 6.0825 6.0825 6.1826 6.1826 8.8009 8.8009 9.9879 9.9879 13.0434 13.0434 13.1377 13.1377 k = 0.2857-0.1650 0.2333 ( 2610 PWs) bands (ev): -14.2343 -14.2343 -14.2221 -14.2221 -14.1491 -14.1491 -14.1297 -14.1297 -13.2765 -13.2765 -13.1960 -13.1960 -13.1472 -13.1472 -13.0490 -13.0490 -13.0140 -13.0140 -12.9607 -12.9607 -1.6404 -1.6404 3.2404 3.2404 6.0250 6.0250 6.1191 6.1191 8.7666 8.7666 9.9321 9.9321 13.1815 13.1815 13.2868 13.2868 k = 0.2959-0.1708 0.2416 ( 2614 PWs) bands (ev): -14.2341 -14.2341 -14.2217 -14.2217 -14.1494 -14.1494 -14.1297 -14.1297 -13.2733 -13.2733 -13.1985 -13.1985 -13.1479 -13.1479 -13.0512 -13.0512 -13.0113 -13.0113 -12.9607 -12.9607 -1.5658 -1.5658 3.0935 3.0935 5.9699 5.9699 6.0582 6.0582 8.7352 8.7352 9.8716 9.8716 13.3201 13.3201 13.4358 13.4358 k = 0.3061-0.1767 0.2499 ( 2598 PWs) bands (ev): -14.2339 -14.2339 -14.2214 -14.2214 -14.1496 -14.1496 -14.1298 -14.1298 -13.2702 -13.2702 -13.2010 -13.2010 -13.1485 -13.1485 -13.0535 -13.0535 -13.0087 -13.0087 -12.9606 -12.9606 -1.4887 -1.4887 2.9476 2.9476 5.9172 5.9172 5.9999 5.9999 8.7065 8.7065 9.8076 9.8076 13.4591 13.4591 13.5845 13.5845 k = 0.3163-0.1826 0.2583 ( 2602 PWs) bands (ev): -14.2337 -14.2337 -14.2212 -14.2212 -14.1497 -14.1497 -14.1299 -14.1299 -13.2670 -13.2670 -13.2033 -13.2033 -13.1489 -13.1489 -13.0561 -13.0561 -13.0061 -13.0061 -12.9605 -12.9605 -1.4092 -1.4092 2.8026 2.8026 5.8669 5.8669 5.9444 5.9444 8.6808 8.6808 9.7412 9.7412 13.5985 13.5985 13.7326 13.7326 k = 0.3265-0.1885 0.2666 ( 2594 PWs) bands (ev): -14.2335 -14.2335 -14.2210 -14.2210 -14.1497 -14.1497 -14.1301 -14.1301 -13.2640 -13.2640 -13.2055 -13.2055 -13.1492 -13.1492 -13.0589 -13.0589 -13.0035 -13.0035 -12.9605 -12.9605 -1.3273 -1.3273 2.6585 2.6585 5.8193 5.8193 5.8915 5.8915 8.6579 8.6579 9.6734 9.6734 13.7380 13.7380 13.8799 13.8799 k = 0.3367-0.1944 0.2749 ( 2594 PWs) bands (ev): -14.2332 -14.2332 -14.2209 -14.2209 -14.1497 -14.1497 -14.1303 -14.1303 -13.2610 -13.2610 -13.2077 -13.2077 -13.1493 -13.1493 -13.0618 -13.0618 -13.0010 -13.0010 -12.9604 -12.9604 -1.2430 -1.2430 2.5155 2.5155 5.7742 5.7742 5.8415 5.8415 8.6381 8.6381 9.6051 9.6051 13.8774 13.8774 14.0263 14.0263 k = 0.3469-0.2003 0.2833 ( 2594 PWs) bands (ev): -14.2329 -14.2329 -14.2208 -14.2208 -14.1495 -14.1495 -14.1306 -14.1306 -13.2581 -13.2581 -13.2097 -13.2097 -13.1491 -13.1491 -13.0649 -13.0649 -12.9985 -12.9985 -12.9604 -12.9604 -1.1564 -1.1564 2.3736 2.3736 5.7318 5.7318 5.7942 5.7942 8.6212 8.6212 9.5367 9.5367 14.0166 14.0166 14.1715 14.1715 k = 0.3571-0.2062 0.2916 ( 2594 PWs) bands (ev): -14.2326 -14.2326 -14.2209 -14.2208 -14.1493 -14.1493 -14.1309 -14.1309 -13.2553 -13.2553 -13.2116 -13.2116 -13.1488 -13.1488 -13.0682 -13.0682 -12.9960 -12.9960 -12.9605 -12.9605 -1.0674 -1.0674 2.2327 2.2327 5.6920 5.6920 5.7497 5.7497 8.6074 8.6074 9.4690 9.4690 14.1552 14.1552 14.3150 14.3150 k = 0.3673-0.2121 0.2999 ( 2586 PWs) bands (ev): -14.2322 -14.2322 -14.2209 -14.2209 -14.1490 -14.1490 -14.1313 -14.1313 -13.2526 -13.2526 -13.2134 -13.2134 -13.1483 -13.1483 -13.0715 -13.0715 -12.9936 -12.9936 -12.9606 -12.9606 -0.9762 -0.9762 2.0931 2.0931 5.6550 5.6550 5.7081 5.7081 8.5967 8.5967 9.4023 9.4023 14.2929 14.2929 14.4564 14.4564 k = 0.3776-0.2180 0.3083 ( 2586 PWs) bands (ev): -14.2319 -14.2319 -14.2210 -14.2210 -14.1487 -14.1487 -14.1317 -14.1317 -13.2501 -13.2501 -13.2152 -13.2152 -13.1475 -13.1475 -13.0750 -13.0750 -12.9913 -12.9913 -12.9607 -12.9607 -0.8826 -0.8826 1.9546 1.9546 5.6207 5.6207 5.6694 5.6694 8.5890 8.5890 9.3370 9.3370 14.4292 14.4292 14.5953 14.5953 k = 0.3878-0.2239 0.3166 ( 2590 PWs) bands (ev): -14.2315 -14.2315 -14.2212 -14.2212 -14.1482 -14.1482 -14.1322 -14.1322 -13.2477 -13.2477 -13.2168 -13.2168 -13.1464 -13.1464 -13.0786 -13.0786 -12.9890 -12.9890 -12.9609 -12.9609 -0.7869 -0.7869 1.8175 1.8175 5.5892 5.5892 5.6335 5.6335 8.5845 8.5845 9.2736 9.2736 14.5637 14.5637 14.7309 14.7309 k = 0.3980-0.2298 0.3249 ( 2590 PWs) bands (ev): -14.2310 -14.2310 -14.2215 -14.2215 -14.1477 -14.1477 -14.1327 -14.1327 -13.2454 -13.2454 -13.2183 -13.2183 -13.1451 -13.1451 -13.0822 -13.0822 -12.9868 -12.9868 -12.9612 -12.9612 -0.6889 -0.6889 1.6816 1.6816 5.5606 5.5606 5.6006 5.6006 8.5831 8.5831 9.2121 9.2121 14.6958 14.6958 14.8624 14.8624 k = 0.4082-0.2357 0.3333 ( 2582 PWs) bands (ev): -14.2306 -14.2306 -14.2218 -14.2218 -14.1471 -14.1471 -14.1333 -14.1333 -13.2433 -13.2433 -13.2198 -13.2198 -13.1436 -13.1436 -13.0859 -13.0859 -12.9846 -12.9846 -12.9616 -12.9616 -0.5887 -0.5887 1.5471 1.5471 5.5347 5.5347 5.5705 5.5705 8.5848 8.5848 9.1530 9.1530 14.8247 14.8247 14.9888 14.9888 k = 0.4184-0.2415 0.3416 ( 2582 PWs) bands (ev): -14.2301 -14.2301 -14.2221 -14.2221 -14.1465 -14.1465 -14.1339 -14.1339 -13.2414 -13.2414 -13.2211 -13.2211 -13.1418 -13.1418 -13.0896 -13.0896 -12.9826 -12.9826 -12.9620 -12.9620 -0.4863 -0.4863 1.4140 1.4140 5.5118 5.5118 5.5434 5.5434 8.5897 8.5897 9.0962 9.0962 14.9494 14.9494 15.1089 15.1089 k = 0.4286-0.2474 0.3499 ( 2574 PWs) bands (ev): -14.2296 -14.2296 -14.2225 -14.2225 -14.1458 -14.1458 -14.1346 -14.1346 -13.2396 -13.2396 -13.2224 -13.2224 -13.1397 -13.1397 -13.0934 -13.0934 -12.9806 -12.9806 -12.9626 -12.9626 -0.3819 -0.3819 1.2824 1.2824 5.4917 5.4917 5.5192 5.5192 8.5978 8.5978 9.0421 9.0421 15.0688 15.0688 15.2209 15.2209 k = 0.4388-0.2533 0.3583 ( 2574 PWs) bands (ev): -14.2291 -14.2291 -14.2229 -14.2229 -14.1451 -14.1451 -14.1353 -14.1353 -13.2380 -13.2380 -13.2236 -13.2236 -13.1374 -13.1374 -13.0972 -13.0972 -12.9787 -12.9787 -12.9632 -12.9632 -0.2753 -0.2753 1.1523 1.1523 5.4745 5.4745 5.4980 5.4980 8.6091 8.6091 8.9906 8.9906 15.1814 15.1814 15.3231 15.3231 k = 0.4490-0.2592 0.3666 ( 2578 PWs) bands (ev): -14.2286 -14.2286 -14.2233 -14.2233 -14.1443 -14.1443 -14.1361 -14.1361 -13.2364 -13.2364 -13.2248 -13.2248 -13.1349 -13.1349 -13.1010 -13.1010 -12.9768 -12.9768 -12.9640 -12.9640 -0.1667 -0.1667 1.0237 1.0237 5.4602 5.4602 5.4797 5.4797 8.6236 8.6236 8.9420 8.9420 15.2856 15.2856 15.4132 15.4132 k = 0.4592-0.2651 0.3749 ( 2574 PWs) bands (ev): -14.2281 -14.2281 -14.2238 -14.2238 -14.1435 -14.1435 -14.1368 -14.1368 -13.2350 -13.2350 -13.2259 -13.2259 -13.1321 -13.1321 -13.1048 -13.1048 -12.9751 -12.9751 -12.9648 -12.9648 -0.0561 -0.0561 0.8967 0.8967 5.4488 5.4488 5.4644 5.4644 8.6412 8.6412 8.8963 8.8963 15.3791 15.3791 15.4886 15.4886 k = 0.4694-0.2710 0.3833 ( 2578 PWs) bands (ev): -14.2276 -14.2276 -14.2243 -14.2243 -14.1427 -14.1427 -14.1377 -14.1376 -13.2337 -13.2337 -13.2270 -13.2270 -13.1292 -13.1292 -13.1085 -13.1085 -12.9735 -12.9735 -12.9657 -12.9657 0.0565 0.0565 0.7714 0.7714 5.4404 5.4404 5.4521 5.4521 8.6621 8.6621 8.8536 8.8536 15.4597 15.4597 15.5468 15.5468 k = 0.4796-0.2769 0.3916 ( 2586 PWs) bands (ev): -14.2270 -14.2270 -14.2248 -14.2248 -14.1419 -14.1419 -14.1385 -14.1385 -13.2325 -13.2325 -13.2281 -13.2281 -13.1260 -13.1260 -13.1122 -13.1122 -12.9719 -12.9719 -12.9668 -12.9668 0.1710 0.1710 0.6478 0.6478 5.4349 5.4349 5.4427 5.4427 8.6861 8.6861 8.8138 8.8138 15.5247 15.5247 15.5855 15.5855 k = 0.4898-0.2828 0.3999 ( 2586 PWs) bands (ev): -14.2265 -14.2265 -14.2254 -14.2254 -14.1410 -14.1410 -14.1393 -14.1393 -13.2314 -13.2314 -13.2292 -13.2292 -13.1228 -13.1228 -13.1158 -13.1158 -12.9705 -12.9705 -12.9679 -12.9679 0.2874 0.2874 0.5259 0.5259 5.4324 5.4324 5.4363 5.4363 8.7133 8.7133 8.7772 8.7772 15.5716 15.5716 15.6029 15.6029 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -14.2259 -14.2259 -14.2259 -14.2259 -14.1402 -14.1402 -14.1402 -14.1402 -13.2303 -13.2303 -13.2303 -13.2303 -13.1194 -13.1194 -13.1193 -13.1193 -12.9692 -12.9692 -12.9692 -12.9692 0.4057 0.4057 0.4058 0.4058 5.4329 5.4329 5.4329 5.4329 8.7437 8.7437 8.7437 8.7437 15.5981 15.5981 15.5981 15.5981 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -14.2259 -14.2259 -14.2259 -14.2259 -14.1402 -14.1402 -14.1402 -14.1402 -13.2303 -13.2303 -13.2303 -13.2303 -13.1194 -13.1194 -13.1193 -13.1193 -12.9692 -12.9692 -12.9692 -12.9692 0.4057 0.4057 0.4058 0.4058 5.4329 5.4329 5.4329 5.4329 8.7437 8.7437 8.7437 8.7437 15.5981 15.5981 15.5981 15.5981 k = 0.5000-0.2771 0.4164 ( 2586 PWs) bands (ev): -14.2269 -14.2269 -14.2250 -14.2250 -14.1417 -14.1416 -14.1387 -14.1387 -13.2319 -13.2319 -13.2286 -13.2286 -13.1202 -13.1201 -13.1187 -13.1186 -12.9710 -12.9710 -12.9673 -12.9673 0.4044 0.4044 0.4075 0.4075 5.4223 5.4223 5.4377 5.4377 8.7433 8.7433 8.7571 8.7571 15.5658 15.5658 15.6065 15.6065 k = 0.5000-0.2656 0.4246 ( 2582 PWs) bands (ev): -14.2278 -14.2278 -14.2240 -14.2240 -14.1432 -14.1431 -14.1372 -14.1372 -13.2334 -13.2334 -13.2269 -13.2269 -13.1210 -13.1209 -13.1180 -13.1179 -12.9729 -12.9729 -12.9655 -12.9655 0.4035 0.4036 0.4097 0.4098 5.4063 5.4063 5.4367 5.4367 8.7560 8.7560 8.7833 8.7833 15.5107 15.5107 15.5898 15.5898 k = 0.5000-0.2540 0.4327 ( 2574 PWs) bands (ev): -14.2287 -14.2287 -14.2230 -14.2230 -14.1446 -14.1446 -14.1357 -14.1357 -13.2350 -13.2349 -13.2251 -13.2251 -13.1219 -13.1218 -13.1174 -13.1173 -12.9747 -12.9747 -12.9636 -12.9636 0.4031 0.4031 0.4124 0.4124 5.3851 5.3851 5.4301 5.4301 8.7816 8.7816 8.8220 8.8220 15.4343 15.4343 15.5472 15.5472 k = 0.5000-0.2425 0.4409 ( 2574 PWs) bands (ev): -14.2296 -14.2296 -14.2221 -14.2221 -14.1461 -14.1461 -14.1343 -14.1343 -13.2364 -13.2364 -13.2234 -13.2234 -13.1228 -13.1227 -13.1169 -13.1168 -12.9765 -12.9765 -12.9618 -12.9618 0.4031 0.4031 0.4155 0.4155 5.3592 5.3592 5.4182 5.4182 8.8198 8.8198 8.8726 8.8726 15.3380 15.3380 15.4786 15.4786 k = 0.5000-0.2309 0.4491 ( 2568 PWs) bands (ev): -14.2305 -14.2305 -14.2211 -14.2211 -14.1476 -14.1476 -14.1329 -14.1328 -13.2378 -13.2378 -13.2216 -13.2216 -13.1237 -13.1237 -13.1164 -13.1163 -12.9783 -12.9782 -12.9600 -12.9600 0.4036 0.4036 0.4189 0.4190 5.3293 5.3293 5.4015 5.4015 8.8700 8.8700 8.9346 8.9346 15.2238 15.2238 15.3850 15.3850 k = 0.5000-0.2194 0.4572 ( 2580 PWs) bands (ev): -14.2314 -14.2314 -14.2202 -14.2201 -14.1490 -14.1490 -14.1315 -14.1314 -13.2391 -13.2391 -13.2197 -13.2197 -13.1247 -13.1246 -13.1160 -13.1160 -12.9800 -12.9800 -12.9583 -12.9583 0.4044 0.4044 0.4228 0.4228 5.2961 5.2961 5.3806 5.3806 8.9318 8.9318 9.0074 9.0074 15.0936 15.0936 15.2686 15.2686 k = 0.5000-0.2078 0.4654 ( 2586 PWs) bands (ev): -14.2322 -14.2322 -14.2192 -14.2192 -14.1504 -14.1504 -14.1301 -14.1301 -13.2404 -13.2404 -13.2179 -13.2179 -13.1256 -13.1255 -13.1157 -13.1157 -12.9816 -12.9816 -12.9566 -12.9566 0.4056 0.4056 0.4269 0.4269 5.2601 5.2601 5.3560 5.3560 9.0043 9.0044 9.0902 9.0902 14.9497 14.9497 15.1324 15.1324 k = 0.5000-0.1963 0.4736 ( 2582 PWs) bands (ev): -14.2330 -14.2330 -14.2183 -14.2183 -14.1518 -14.1518 -14.1288 -14.1288 -13.2416 -13.2416 -13.2160 -13.2160 -13.1266 -13.1265 -13.1155 -13.1155 -12.9832 -12.9832 -12.9549 -12.9549 0.4071 0.4071 0.4313 0.4313 5.2222 5.2222 5.3285 5.3285 9.0871 9.0871 9.1824 9.1824 14.7941 14.7941 14.9798 14.9798 k = 0.5000-0.1848 0.4817 ( 2578 PWs) bands (ev): -14.2338 -14.2338 -14.2174 -14.2174 -14.1532 -14.1531 -14.1275 -14.1275 -13.2428 -13.2428 -13.2142 -13.2142 -13.1275 -13.1274 -13.1154 -13.1153 -12.9848 -12.9848 -12.9533 -12.9533 0.4089 0.4090 0.4359 0.4359 5.1830 5.1830 5.2988 5.2988 9.1792 9.1792 9.2833 9.2833 14.6290 14.6290 14.8143 14.8143 k = 0.5000-0.1732 0.4899 ( 2576 PWs) bands (ev): -14.2345 -14.2345 -14.2165 -14.2165 -14.1545 -14.1544 -14.1263 -14.1263 -13.2438 -13.2438 -13.2124 -13.2124 -13.1284 -13.1284 -13.1154 -13.1153 -12.9862 -12.9862 -12.9518 -12.9518 0.4110 0.4110 0.4407 0.4407 5.1431 5.1431 5.2675 5.2675 9.2800 9.2800 9.3923 9.3923 14.4563 14.4563 14.6387 14.6387 k = 0.5000-0.1617 0.4981 ( 2576 PWs) bands (ev): -14.2352 -14.2352 -14.2156 -14.2156 -14.1557 -14.1557 -14.1251 -14.1251 -13.2449 -13.2448 -13.2105 -13.2105 -13.1293 -13.1293 -13.1154 -13.1153 -12.9876 -12.9876 -12.9504 -12.9504 0.4133 0.4133 0.4456 0.4457 5.1032 5.1032 5.2354 5.2354 9.3889 9.3889 9.5087 9.5087 14.2777 14.2777 14.4556 14.4556 k = 0.5000-0.1501 0.5062 ( 2580 PWs) bands (ev): -14.2359 -14.2359 -14.2148 -14.2148 -14.1569 -14.1569 -14.1240 -14.1240 -13.2458 -13.2458 -13.2088 -13.2087 -13.1302 -13.1301 -13.1155 -13.1155 -12.9889 -12.9889 -12.9490 -12.9490 0.4157 0.4157 0.4506 0.4506 5.0638 5.0638 5.2031 5.2031 9.5050 9.5050 9.6321 9.6321 14.0947 14.0947 14.2669 14.2669 k = 0.5000-0.1386 0.5144 ( 2584 PWs) bands (ev): -14.2365 -14.2365 -14.2140 -14.2140 -14.1581 -14.1580 -14.1230 -14.1229 -13.2467 -13.2467 -13.2070 -13.2070 -13.1311 -13.1310 -13.1157 -13.1157 -12.9901 -12.9901 -12.9477 -12.9477 0.4183 0.4183 0.4556 0.4556 5.0255 5.0255 5.1710 5.1710 9.6278 9.6278 9.7618 9.7618 13.9084 13.9084 14.0745 14.0745 k = 0.5000-0.1270 0.5226 ( 2586 PWs) bands (ev): -14.2371 -14.2371 -14.2132 -14.2132 -14.1591 -14.1591 -14.1220 -14.1220 -13.2475 -13.2475 -13.2053 -13.2053 -13.1319 -13.1318 -13.1160 -13.1159 -12.9912 -12.9912 -12.9465 -12.9465 0.4209 0.4209 0.4604 0.4605 4.9887 4.9887 5.1398 5.1398 9.7567 9.7567 9.8974 9.8974 13.7201 13.7201 13.8795 13.8795 k = 0.5000-0.1155 0.5307 ( 2586 PWs) bands (ev): -14.2377 -14.2376 -14.2125 -14.2125 -14.1602 -14.1601 -14.1211 -14.1211 -13.2482 -13.2482 -13.2037 -13.2037 -13.1326 -13.1325 -13.1163 -13.1162 -12.9923 -12.9922 -12.9454 -12.9454 0.4235 0.4235 0.4652 0.4652 4.9537 4.9537 5.1098 5.1098 9.8911 9.8911 10.0385 10.0385 13.5308 13.5308 13.6831 13.6831 k = 0.5000-0.1039 0.5389 ( 2590 PWs) bands (ev): -14.2381 -14.2381 -14.2119 -14.2118 -14.1611 -14.1610 -14.1202 -14.1202 -13.2489 -13.2489 -13.2022 -13.2022 -13.1333 -13.1332 -13.1166 -13.1166 -12.9932 -12.9932 -12.9444 -12.9444 0.4260 0.4260 0.4697 0.4697 4.9210 4.9210 5.0816 5.0816 10.0302 10.0302 10.1846 10.1846 13.3414 13.3414 13.4861 13.4861 k = 0.5000-0.0924 0.5471 ( 2586 PWs) bands (ev): -14.2386 -14.2386 -14.2112 -14.2112 -14.1620 -14.1619 -14.1195 -14.1195 -13.2495 -13.2495 -13.2007 -13.2007 -13.1339 -13.1339 -13.1170 -13.1169 -12.9940 -12.9940 -12.9434 -12.9434 0.4284 0.4285 0.4740 0.4740 4.8910 4.8910 5.0554 5.0554 10.1734 10.1734 10.3353 10.3353 13.1528 13.1528 13.2894 13.2894 k = 0.5000-0.0808 0.5552 ( 2586 PWs) bands (ev): -14.2390 -14.2390 -14.2107 -14.2106 -14.1627 -14.1627 -14.1188 -14.1188 -13.2500 -13.2500 -13.1994 -13.1994 -13.1345 -13.1344 -13.1174 -13.1173 -12.9947 -12.9947 -12.9426 -12.9426 0.4307 0.4307 0.4779 0.4779 4.8638 4.8638 5.0315 5.0315 10.3199 10.3199 10.4900 10.4900 12.9659 12.9659 13.0936 13.0936 k = 0.5000-0.0693 0.5634 ( 2582 PWs) bands (ev): -14.2393 -14.2393 -14.2102 -14.2101 -14.1634 -14.1634 -14.1182 -14.1182 -13.2505 -13.2504 -13.1982 -13.1982 -13.1350 -13.1349 -13.1177 -13.1177 -12.9954 -12.9953 -12.9419 -12.9419 0.4328 0.4328 0.4814 0.4814 4.8397 4.8397 5.0104 5.0104 10.4686 10.4686 10.6483 10.6483 12.7821 12.7821 12.8995 12.8995 k = 0.5000-0.0577 0.5715 ( 2582 PWs) bands (ev): -14.2396 -14.2396 -14.2098 -14.2097 -14.1640 -14.1640 -14.1177 -14.1177 -13.2508 -13.2508 -13.1972 -13.1972 -13.1355 -13.1354 -13.1181 -13.1180 -12.9959 -12.9959 -12.9413 -12.9413 0.4346 0.4347 0.4845 0.4845 4.8190 4.8190 4.9921 4.9921 10.6180 10.6180 10.8093 10.8093 12.6028 12.6028 12.7080 12.7080 k = 0.5000-0.0462 0.5797 ( 2582 PWs) bands (ev): -14.2399 -14.2399 -14.2094 -14.2093 -14.1645 -14.1644 -14.1173 -14.1173 -13.2512 -13.2512 -13.1963 -13.1963 -13.1358 -13.1357 -13.1184 -13.1183 -12.9963 -12.9963 -12.9408 -12.9408 0.4362 0.4362 0.4871 0.4871 4.8018 4.8018 4.9768 4.9768 10.7656 10.7656 10.9719 10.9719 12.4307 12.4307 12.5204 12.5204 k = 0.5000-0.0346 0.5879 ( 2590 PWs) bands (ev): -14.2401 -14.2400 -14.2091 -14.2091 -14.1649 -14.1648 -14.1170 -14.1170 -13.2514 -13.2514 -13.1956 -13.1956 -13.1361 -13.1360 -13.1186 -13.1186 -12.9967 -12.9966 -12.9404 -12.9404 0.4374 0.4375 0.4891 0.4892 4.7883 4.7883 4.9648 4.9648 10.9070 10.9071 11.1337 11.1337 12.2701 12.2701 12.3390 12.3390 k = 0.5000-0.0231 0.5960 ( 2590 PWs) bands (ev): -14.2402 -14.2402 -14.2089 -14.2089 -14.1652 -14.1651 -14.1168 -14.1167 -13.2516 -13.2516 -13.1951 -13.1951 -13.1363 -13.1362 -13.1188 -13.1188 -12.9969 -12.9969 -12.9401 -12.9401 0.4383 0.4384 0.4906 0.4907 4.7786 4.7786 4.9562 4.9562 11.0338 11.0338 11.2893 11.2894 12.1297 12.1297 12.1693 12.1694 k = 0.5000-0.0115 0.6042 ( 2586 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1653 -14.1653 -14.1166 -14.1166 -13.2517 -13.2517 -13.1948 -13.1948 -13.1364 -13.1364 -13.1189 -13.1189 -12.9970 -12.9970 -12.9399 -12.9399 0.4389 0.4389 0.4915 0.4916 4.7727 4.7727 4.9509 4.9509 11.1289 11.1289 11.4226 11.4226 12.0264 12.0264 12.0277 12.0277 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1165 -13.2517 -13.2517 -13.1947 -13.1947 -13.1365 -13.1364 -13.1190 -13.1189 -12.9971 -12.9971 -12.9399 -12.9399 0.4391 0.4391 0.4918 0.4919 4.7708 4.7708 4.9492 4.9492 11.1660 11.1660 11.4841 11.4841 11.9634 11.9634 11.9865 11.9865 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1165 -13.2517 -13.2517 -13.1947 -13.1947 -13.1365 -13.1364 -13.1190 -13.1189 -12.9971 -12.9971 -12.9399 -12.9399 0.4391 0.4391 0.4918 0.4919 4.7708 4.7708 4.9492 4.9492 11.1660 11.1660 11.4841 11.4841 11.9634 11.9634 11.9865 11.9865 k = 0.4931 0.0120 0.6124 ( 2584 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1166 -13.2517 -13.2517 -13.1948 -13.1948 -13.1366 -13.1365 -13.1188 -13.1187 -12.9971 -12.9971 -12.9399 -12.9399 0.4091 0.4091 0.5217 0.5217 4.7657 4.7657 4.9580 4.9581 11.1326 11.1327 11.4625 11.4625 11.9842 11.9842 12.0255 12.0255 k = 0.4861 0.0241 0.6124 ( 2592 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1166 -13.2516 -13.2516 -13.1950 -13.1950 -13.1369 -13.1368 -13.1183 -13.1182 -12.9970 -12.9970 -12.9401 -12.9401 0.3651 0.3651 0.5650 0.5650 4.7515 4.7515 4.9834 4.9834 11.0276 11.0276 11.4356 11.4356 12.0597 12.0597 12.0967 12.0967 k = 0.4792 0.0361 0.6124 ( 2592 PWs) bands (ev): -14.2403 -14.2403 -14.2087 -14.2087 -14.1653 -14.1653 -14.1167 -14.1167 -13.2515 -13.2515 -13.1954 -13.1953 -13.1373 -13.1372 -13.1175 -13.1174 -12.9969 -12.9969 -12.9403 -12.9403 0.3220 0.3220 0.6070 0.6070 4.7317 4.7317 5.0215 5.0215 10.8746 10.8746 11.4203 11.4203 12.1545 12.1545 12.1949 12.1949 k = 0.4722 0.0481 0.6124 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2087 -14.1653 -14.1652 -14.1168 -14.1168 -13.2514 -13.2514 -13.1958 -13.1958 -13.1378 -13.1377 -13.1165 -13.1165 -12.9967 -12.9967 -12.9406 -12.9406 0.2811 0.2811 0.6461 0.6461 4.7096 4.7096 5.0688 5.0688 10.7013 10.7013 11.4089 11.4089 12.2564 12.2564 12.3127 12.3127 k = 0.4653 0.0601 0.6124 ( 2591 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2087 -14.1652 -14.1652 -14.1170 -14.1170 -13.2513 -13.2513 -13.1964 -13.1964 -13.1383 -13.1382 -13.1155 -13.1154 -12.9965 -12.9965 -12.9410 -12.9410 0.2429 0.2429 0.6822 0.6822 4.6868 4.6868 5.1232 5.1232 10.5218 10.5218 11.3971 11.3971 12.3660 12.3660 12.4398 12.4398 k = 0.4583 0.0722 0.6124 ( 2593 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2086 -14.1652 -14.1651 -14.1171 -14.1171 -13.2511 -13.2511 -13.1970 -13.1970 -13.1387 -13.1387 -13.1144 -13.1143 -12.9963 -12.9963 -12.9414 -12.9414 0.2074 0.2074 0.7151 0.7151 4.6644 4.6644 5.1829 5.1829 10.3424 10.3424 11.3843 11.3843 12.4824 12.4824 12.5713 12.5713 k = 0.4514 0.0842 0.6124 ( 2586 PWs) bands (ev): -14.2401 -14.2401 -14.2087 -14.2086 -14.1651 -14.1650 -14.1173 -14.1173 -13.2509 -13.2509 -13.1977 -13.1977 -13.1392 -13.1391 -13.1132 -13.1132 -12.9960 -12.9960 -12.9418 -12.9418 0.1747 0.1747 0.7448 0.7448 4.6430 4.6430 5.2468 5.2468 10.1666 10.1666 11.3708 11.3709 12.6039 12.6039 12.7050 12.7050 k = 0.4444 0.0962 0.6124 ( 2586 PWs) bands (ev): -14.2401 -14.2401 -14.2086 -14.2086 -14.1650 -14.1650 -14.1175 -14.1175 -13.2506 -13.2506 -13.1984 -13.1984 -13.1396 -13.1396 -13.1121 -13.1121 -12.9957 -12.9957 -12.9423 -12.9423 0.1447 0.1447 0.7715 0.7715 4.6229 4.6230 5.3136 5.3136 9.9968 9.9968 11.3572 11.3572 12.7290 12.7290 12.8397 12.8397 k = 0.4375 0.1083 0.6124 ( 2585 PWs) bands (ev): -14.2401 -14.2400 -14.2086 -14.2085 -14.1650 -14.1649 -14.1177 -14.1176 -13.2504 -13.2504 -13.1992 -13.1992 -13.1400 -13.1399 -13.1111 -13.1110 -12.9954 -12.9954 -12.9429 -12.9429 0.1177 0.1177 0.7952 0.7952 4.6044 4.6044 5.3820 5.3820 9.8346 9.8346 11.3440 11.3440 12.8562 12.8562 12.9744 12.9744 k = 0.4306 0.1203 0.6124 ( 2589 PWs) bands (ev): -14.2400 -14.2400 -14.2085 -14.2085 -14.1649 -14.1649 -14.1178 -14.1178 -13.2502 -13.2502 -13.1999 -13.1999 -13.1403 -13.1402 -13.1101 -13.1100 -12.9950 -12.9950 -12.9434 -12.9434 0.0934 0.0934 0.8159 0.8159 4.5876 4.5876 5.4507 5.4507 9.6820 9.6820 11.3314 11.3314 12.9838 12.9838 13.1083 13.1083 k = 0.4236 0.1323 0.6124 ( 2591 PWs) bands (ev): -14.2400 -14.2400 -14.2085 -14.2084 -14.1649 -14.1648 -14.1180 -14.1180 -13.2500 -13.2499 -13.2006 -13.2006 -13.1406 -13.1405 -13.1092 -13.1091 -12.9947 -12.9947 -12.9439 -12.9439 0.0720 0.0720 0.8339 0.8340 4.5726 4.5726 5.5181 5.5181 9.5404 9.5404 11.3198 11.3198 13.1098 13.1098 13.2408 13.2408 k = 0.4167 0.1443 0.6124 ( 2589 PWs) bands (ev): -14.2400 -14.2399 -14.2084 -14.2084 -14.1648 -14.1648 -14.1182 -14.1182 -13.2497 -13.2497 -13.2012 -13.2012 -13.1408 -13.1407 -13.1084 -13.1083 -12.9943 -12.9943 -12.9444 -12.9444 0.0534 0.0534 0.8493 0.8493 4.5594 4.5594 5.5825 5.5825 9.4118 9.4118 11.3095 11.3095 13.2315 13.2315 13.3714 13.3714 k = 0.4097 0.1564 0.6124 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2084 -14.2083 -14.1648 -14.1647 -14.1183 -14.1183 -13.2495 -13.2495 -13.2018 -13.2018 -13.1410 -13.1409 -13.1076 -13.1076 -12.9940 -12.9940 -12.9449 -12.9449 0.0377 0.0377 0.8621 0.8621 4.5482 4.5482 5.6421 5.6421 9.2979 9.2979 11.3005 11.3005 13.3454 13.3454 13.4995 13.4995 k = 0.4028 0.1684 0.6124 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2083 -14.1647 -14.1647 -14.1184 -14.1184 -13.2494 -13.2494 -13.2023 -13.2023 -13.1411 -13.1411 -13.1071 -13.1070 -12.9938 -12.9938 -12.9452 -12.9452 0.0248 0.0248 0.8724 0.8724 4.5390 4.5390 5.6947 5.6947 9.2009 9.2009 11.2930 11.2930 13.4474 13.4474 13.6239 13.6239 k = 0.3958 0.1804 0.6124 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2083 -14.1647 -14.1647 -14.1185 -14.1185 -13.2492 -13.2492 -13.2027 -13.2027 -13.1412 -13.1412 -13.1066 -13.1065 -12.9935 -12.9935 -12.9456 -12.9456 0.0148 0.0148 0.8803 0.8803 4.5318 4.5318 5.7383 5.7383 9.1227 9.1227 11.2870 11.2870 13.5331 13.5331 13.7413 13.7413 k = 0.3889 0.1925 0.6124 ( 2593 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1647 -14.1186 -14.1186 -13.2491 -13.2491 -13.2030 -13.2030 -13.1413 -13.1412 -13.1063 -13.1062 -12.9934 -12.9934 -12.9458 -12.9458 0.0076 0.0076 0.8859 0.8859 4.5267 4.5267 5.7712 5.7712 9.0653 9.0653 11.2828 11.2828 13.5982 13.5982 13.8446 13.8446 k = 0.3819 0.2045 0.6124 ( 2589 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2491 -13.2490 -13.2032 -13.2032 -13.1413 -13.1413 -13.1061 -13.1060 -12.9933 -12.9933 -12.9460 -12.9460 0.0033 0.0033 0.8893 0.8893 4.5236 4.5236 5.7916 5.7916 9.0301 9.0301 11.2802 11.2802 13.6389 13.6390 13.9204 13.9204 k = 0.3750 0.2165 0.6124 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.3750 0.2165 0.6124 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.3678 0.2123 0.6006 ( 2586 PWs) bands (ev): -14.2404 -14.2404 -14.2073 -14.2072 -14.1658 -14.1658 -14.1180 -14.1180 -13.2495 -13.2495 -13.2027 -13.2027 -13.1426 -13.1426 -13.1046 -13.1046 -12.9938 -12.9938 -12.9458 -12.9458 -0.0505 -0.0505 0.9478 0.9478 4.4910 4.4910 5.8394 5.8394 9.0481 9.0481 11.4992 11.4992 13.5335 13.5335 13.8184 13.8184 k = 0.3606 0.2082 0.5888 ( 2590 PWs) bands (ev): -14.2408 -14.2408 -14.2063 -14.2062 -14.1670 -14.1669 -14.1174 -14.1174 -13.2498 -13.2498 -13.2023 -13.2023 -13.1438 -13.1438 -13.1032 -13.1031 -12.9943 -12.9943 -12.9457 -12.9457 -0.1061 -0.1061 1.0084 1.0084 4.4661 4.4661 5.8823 5.8823 9.0787 9.0787 11.7189 11.7189 13.4182 13.4182 13.6883 13.6883 k = 0.3534 0.2040 0.5770 ( 2590 PWs) bands (ev): -14.2413 -14.2413 -14.2054 -14.2053 -14.1680 -14.1679 -14.1169 -14.1169 -13.2502 -13.2502 -13.2022 -13.2022 -13.1449 -13.1448 -13.1016 -13.1015 -12.9947 -12.9947 -12.9457 -12.9457 -0.1648 -0.1648 1.0723 1.0723 4.4481 4.4481 5.9270 5.9270 9.1100 9.1100 11.9355 11.9355 13.3080 13.3080 13.5593 13.5593 k = 0.3462 0.1999 0.5653 ( 2590 PWs) bands (ev): -14.2416 -14.2416 -14.2045 -14.2044 -14.1690 -14.1689 -14.1165 -14.1165 -13.2505 -13.2505 -13.2023 -13.2023 -13.1458 -13.1458 -13.0998 -13.0998 -12.9950 -12.9950 -12.9459 -12.9459 -0.2264 -0.2264 1.1393 1.1393 4.4370 4.4370 5.9734 5.9734 9.1417 9.1417 12.1446 12.1446 13.2045 13.2045 13.4316 13.4316 k = 0.3389 0.1957 0.5535 ( 2592 PWs) bands (ev): -14.2420 -14.2420 -14.2036 -14.2036 -14.1699 -14.1698 -14.1161 -14.1161 -13.2508 -13.2508 -13.2025 -13.2025 -13.1466 -13.1466 -13.0980 -13.0979 -12.9953 -12.9953 -12.9463 -12.9463 -0.2906 -0.2906 1.2096 1.2096 4.4327 4.4327 6.0215 6.0215 9.1736 9.1736 12.3379 12.3379 13.1109 13.1109 13.3057 13.3057 k = 0.3317 0.1915 0.5417 ( 2592 PWs) bands (ev): -14.2423 -14.2423 -14.2029 -14.2028 -14.1706 -14.1706 -14.1159 -14.1159 -13.2511 -13.2511 -13.2029 -13.2029 -13.1473 -13.1473 -13.0960 -13.0960 -12.9955 -12.9955 -12.9468 -12.9468 -0.3572 -0.3572 1.2831 1.2831 4.4351 4.4351 6.0713 6.0713 9.2054 9.2054 12.4992 12.4992 13.0348 13.0348 13.1816 13.1816 k = 0.3245 0.1874 0.5299 ( 2588 PWs) bands (ev): -14.2425 -14.2425 -14.2023 -14.2022 -14.1713 -14.1712 -14.1157 -14.1157 -13.2515 -13.2514 -13.2035 -13.2035 -13.1478 -13.1478 -13.0939 -13.0939 -12.9957 -12.9957 -12.9474 -12.9474 -0.4260 -0.4260 1.3597 1.3597 4.4442 4.4442 6.1225 6.1225 9.2370 9.2370 12.5988 12.5988 12.9905 12.9905 13.0601 13.0601 k = 0.3173 0.1832 0.5182 ( 2586 PWs) bands (ev): -14.2427 -14.2427 -14.2017 -14.2017 -14.1718 -14.1717 -14.1156 -14.1156 -13.2518 -13.2518 -13.2041 -13.2041 -13.1483 -13.1483 -13.0918 -13.0917 -12.9958 -12.9958 -12.9482 -12.9482 -0.4967 -0.4967 1.4396 1.4396 4.4597 4.4597 6.1752 6.1752 9.2679 9.2679 12.6140 12.6140 12.9380 12.9380 12.9846 12.9846 k = 0.3101 0.1790 0.5064 ( 2586 PWs) bands (ev): -14.2429 -14.2429 -14.2013 -14.2013 -14.1722 -14.1721 -14.1156 -14.1156 -13.2523 -13.2523 -13.2047 -13.2047 -13.1486 -13.1486 -13.0895 -13.0895 -12.9959 -12.9959 -12.9491 -12.9491 -0.5690 -0.5690 1.5227 1.5227 4.4816 4.4816 6.2293 6.2293 9.2979 9.2979 12.5706 12.5706 12.8224 12.8224 12.9722 12.9722 k = 0.3029 0.1749 0.4946 ( 2586 PWs) bands (ev): -14.2430 -14.2430 -14.2011 -14.2010 -14.1724 -14.1723 -14.1157 -14.1157 -13.2529 -13.2529 -13.2053 -13.2053 -13.1489 -13.1488 -13.0872 -13.0872 -12.9960 -12.9960 -12.9501 -12.9501 -0.6427 -0.6427 1.6089 1.6089 4.5096 4.5096 6.2845 6.2845 9.3265 9.3265 12.5036 12.5036 12.7096 12.7096 12.9305 12.9305 k = 0.2957 0.1707 0.4828 ( 2586 PWs) bands (ev): -14.2431 -14.2431 -14.2010 -14.2010 -14.1724 -14.1723 -14.1158 -14.1158 -13.2537 -13.2536 -13.2058 -13.2058 -13.1490 -13.1490 -13.0848 -13.0848 -12.9960 -12.9960 -12.9512 -12.9512 -0.7174 -0.7174 1.6983 1.6983 4.5435 4.5435 6.3409 6.3409 9.3536 9.3536 12.4279 12.4279 12.6014 12.6014 12.8623 12.8623 k = 0.2885 0.1665 0.4711 ( 2586 PWs) bands (ev): -14.2431 -14.2431 -14.2012 -14.2011 -14.1722 -14.1721 -14.1160 -14.1160 -13.2546 -13.2545 -13.2062 -13.2062 -13.1491 -13.1491 -13.0824 -13.0824 -12.9961 -12.9961 -12.9524 -12.9524 -0.7930 -0.7930 1.7909 1.7909 4.5831 4.5831 6.3983 6.3983 9.3786 9.3786 12.3477 12.3477 12.4996 12.4996 12.7784 12.7784 k = 0.2812 0.1624 0.4593 ( 2598 PWs) bands (ev): -14.2431 -14.2431 -14.2014 -14.2014 -14.1718 -14.1717 -14.1163 -14.1162 -13.2556 -13.2556 -13.2064 -13.2064 -13.1491 -13.1491 -13.0799 -13.0799 -12.9962 -12.9962 -12.9537 -12.9537 -0.8690 -0.8690 1.8866 1.8866 4.6282 4.6282 6.4565 6.4565 9.4011 9.4011 12.2629 12.2629 12.4062 12.4062 12.6869 12.6869 k = 0.2740 0.1582 0.4475 ( 2592 PWs) bands (ev): -14.2431 -14.2431 -14.2019 -14.2018 -14.1712 -14.1712 -14.1166 -14.1166 -13.2569 -13.2569 -13.2064 -13.2064 -13.1491 -13.1491 -13.0775 -13.0775 -12.9963 -12.9963 -12.9550 -12.9550 -0.9454 -0.9454 1.9855 1.9855 4.6786 4.6786 6.5155 6.5155 9.4209 9.4209 12.1731 12.1731 12.3222 12.3222 12.5937 12.5937 k = 0.2668 0.1541 0.4357 ( 2592 PWs) bands (ev): -14.2430 -14.2430 -14.2025 -14.2025 -14.1705 -14.1705 -14.1170 -14.1170 -13.2585 -13.2585 -13.2061 -13.2061 -13.1490 -13.1490 -13.0750 -13.0750 -12.9964 -12.9964 -12.9564 -12.9564 -1.0218 -1.0218 2.0875 2.0875 4.7340 4.7340 6.5752 6.5752 9.4375 9.4375 12.0792 12.0792 12.2458 12.2459 12.5030 12.5030 k = 0.2596 0.1499 0.4240 ( 2584 PWs) bands (ev): -14.2429 -14.2429 -14.2032 -14.2032 -14.1697 -14.1696 -14.1174 -14.1174 -13.2602 -13.2602 -13.2056 -13.2056 -13.1488 -13.1488 -13.0727 -13.0726 -12.9966 -12.9966 -12.9578 -12.9578 -1.0980 -1.0980 2.1926 2.1926 4.7942 4.7942 6.6353 6.6353 9.4506 9.4507 11.9829 11.9829 12.1733 12.1733 12.4190 12.4190 k = 0.2524 0.1457 0.4122 ( 2582 PWs) bands (ev): -14.2428 -14.2428 -14.2041 -14.2041 -14.1687 -14.1686 -14.1179 -14.1179 -13.2621 -13.2621 -13.2049 -13.2049 -13.1486 -13.1486 -13.0703 -13.0703 -12.9969 -12.9969 -12.9591 -12.9591 -1.1738 -1.1738 2.3008 2.3008 4.8591 4.8591 6.6958 6.6958 9.4600 9.4600 11.8860 11.8860 12.0999 12.0999 12.3459 12.3459 k = 0.2452 0.1416 0.4004 ( 2582 PWs) bands (ev): -14.2427 -14.2426 -14.2050 -14.2050 -14.1676 -14.1675 -14.1184 -14.1184 -13.2642 -13.2642 -13.2039 -13.2039 -13.1484 -13.1484 -13.0680 -13.0680 -12.9973 -12.9973 -12.9604 -12.9604 -1.2490 -1.2490 2.4121 2.4121 4.9283 4.9283 6.7564 6.7564 9.4654 9.4654 11.7898 11.7898 12.0223 12.0223 12.2867 12.2867 k = 0.2380 0.1374 0.3886 ( 2588 PWs) bands (ev): -14.2425 -14.2425 -14.2061 -14.2060 -14.1664 -14.1664 -14.1190 -14.1190 -13.2665 -13.2665 -13.2026 -13.2026 -13.1481 -13.1481 -13.0658 -13.0658 -12.9979 -12.9979 -12.9616 -12.9616 -1.3235 -1.3235 2.5264 2.5264 5.0018 5.0018 6.8171 6.8171 9.4667 9.4667 11.6948 11.6948 11.9395 11.9395 12.2419 12.2419 k = 0.2308 0.1332 0.3768 ( 2588 PWs) bands (ev): -14.2422 -14.2422 -14.2072 -14.2071 -14.1652 -14.1651 -14.1196 -14.1196 -13.2690 -13.2689 -13.2011 -13.2011 -13.1478 -13.1478 -13.0638 -13.0638 -12.9986 -12.9986 -12.9626 -12.9626 -1.3969 -1.3969 2.6438 2.6438 5.0793 5.0793 6.8777 6.8777 9.4638 9.4638 11.6016 11.6016 11.8529 11.8529 12.2099 12.2099 k = 0.2236 0.1291 0.3651 ( 2588 PWs) bands (ev): -14.2420 -14.2420 -14.2083 -14.2083 -14.1639 -14.1638 -14.1202 -14.1202 -13.2715 -13.2715 -13.1994 -13.1994 -13.1474 -13.1474 -13.0618 -13.0618 -12.9996 -12.9996 -12.9636 -12.9636 -1.4693 -1.4693 2.7642 2.7642 5.1607 5.1607 6.9381 6.9381 9.4567 9.4567 11.5104 11.5104 11.7643 11.7643 12.1883 12.1883 k = 0.2163 0.1249 0.3533 ( 2597 PWs) bands (ev): -14.2417 -14.2417 -14.2095 -14.2095 -14.1625 -14.1625 -14.1209 -14.1209 -13.2742 -13.2741 -13.1975 -13.1975 -13.1469 -13.1469 -13.0600 -13.0600 -13.0007 -13.0007 -12.9643 -12.9643 -1.5404 -1.5404 2.8876 2.8876 5.2456 5.2456 6.9980 6.9980 9.4457 9.4457 11.4214 11.4214 11.6752 11.6752 12.1748 12.1748 k = 0.2091 0.1207 0.3415 ( 2593 PWs) bands (ev): -14.2415 -14.2415 -14.2107 -14.2107 -14.1612 -14.1611 -14.1216 -14.1216 -13.2769 -13.2769 -13.1954 -13.1954 -13.1464 -13.1464 -13.0583 -13.0583 -13.0021 -13.0021 -12.9648 -12.9648 -1.6101 -1.6101 3.0139 3.0139 5.3340 5.3340 7.0573 7.0573 9.4308 9.4308 11.3348 11.3348 11.5867 11.5867 12.1675 12.1675 k = 0.2019 0.1166 0.3297 ( 2607 PWs) bands (ev): -14.2412 -14.2412 -14.2119 -14.2119 -14.1598 -14.1598 -14.1223 -14.1223 -13.2797 -13.2797 -13.1931 -13.1931 -13.1459 -13.1459 -13.0568 -13.0568 -13.0037 -13.0037 -12.9651 -12.9651 -1.6782 -1.6782 3.1432 3.1432 5.4256 5.4256 7.1159 7.1159 9.4124 9.4124 11.2505 11.2505 11.4996 11.4996 12.1644 12.1645 k = 0.1947 0.1124 0.3180 ( 2607 PWs) bands (ev): -14.2408 -14.2408 -14.2132 -14.2132 -14.1584 -14.1584 -14.1230 -14.1230 -13.2825 -13.2825 -13.1906 -13.1906 -13.1453 -13.1453 -13.0554 -13.0554 -13.0056 -13.0055 -12.9652 -12.9652 -1.7447 -1.7447 3.2754 3.2754 5.5203 5.5203 7.1736 7.1736 9.3908 9.3908 11.1686 11.1686 11.4143 11.4143 12.1639 12.1639 k = 0.1875 0.1083 0.3062 ( 2603 PWs) bands (ev): -14.2405 -14.2405 -14.2144 -14.2144 -14.1570 -14.1570 -14.1237 -14.1237 -13.2853 -13.2853 -13.1881 -13.1881 -13.1446 -13.1446 -13.0542 -13.0542 -13.0076 -13.0076 -12.9652 -12.9652 -1.8095 -1.8095 3.4104 3.4104 5.6177 5.6177 7.2302 7.2302 9.3662 9.3662 11.0893 11.0893 11.3312 11.3312 12.1639 12.1639 k = 0.1803 0.1041 0.2944 ( 2603 PWs) bands (ev): -14.2402 -14.2402 -14.2157 -14.2156 -14.1556 -14.1556 -14.1244 -14.1244 -13.2882 -13.2882 -13.1854 -13.1854 -13.1439 -13.1439 -13.0532 -13.0532 -13.0098 -13.0098 -12.9649 -12.9649 -1.8724 -1.8724 3.5482 3.5482 5.7178 5.7178 7.2857 7.2857 9.3390 9.3390 11.0124 11.0124 11.2504 11.2504 12.1623 12.1623 k = 0.1731 0.0999 0.2826 ( 2601 PWs) bands (ev): -14.2398 -14.2398 -14.2169 -14.2169 -14.1543 -14.1543 -14.1252 -14.1252 -13.2910 -13.2910 -13.1825 -13.1825 -13.1432 -13.1432 -13.0524 -13.0524 -13.0122 -13.0122 -12.9645 -12.9645 -1.9334 -1.9334 3.6887 3.6887 5.8203 5.8203 7.3398 7.3398 9.3095 9.3095 10.9381 10.9381 11.1723 11.1723 12.1569 12.1569 k = 0.1659 0.0958 0.2709 ( 2601 PWs) bands (ev): -14.2395 -14.2394 -14.2181 -14.2181 -14.1530 -14.1529 -14.1259 -14.1259 -13.2938 -13.2938 -13.1796 -13.1796 -13.1424 -13.1424 -13.0518 -13.0518 -13.0147 -13.0147 -12.9640 -12.9640 -1.9924 -1.9924 3.8320 3.8320 5.9250 5.9250 7.3925 7.3925 9.2781 9.2781 10.8663 10.8663 11.0968 11.0968 12.1450 12.1450 k = 0.1587 0.0916 0.2591 ( 2607 PWs) bands (ev): -14.2391 -14.2391 -14.2193 -14.2193 -14.1516 -14.1516 -14.1266 -14.1266 -13.2966 -13.2966 -13.1766 -13.1766 -13.1415 -13.1415 -13.0513 -13.0513 -13.0174 -13.0174 -12.9633 -12.9633 -2.0492 -2.0492 3.9778 3.9778 6.0315 6.0315 7.4436 7.4436 9.2451 9.2451 10.7970 10.7970 11.0241 11.0241 12.1243 12.1244 k = 0.1514 0.0874 0.2473 ( 2607 PWs) bands (ev): -14.2387 -14.2387 -14.2204 -14.2204 -14.1504 -14.1504 -14.1274 -14.1273 -13.2994 -13.2994 -13.1735 -13.1735 -13.1406 -13.1406 -13.0510 -13.0510 -13.0201 -13.0201 -12.9625 -12.9625 -2.1039 -2.1039 4.1262 4.1262 6.1397 6.1397 7.4931 7.4931 9.2106 9.2106 10.7302 10.7302 10.9543 10.9543 12.0923 12.0923 k = 0.1442 0.0833 0.2355 ( 2607 PWs) bands (ev): -14.2383 -14.2383 -14.2215 -14.2215 -14.1491 -14.1491 -14.1281 -14.1281 -13.3021 -13.3021 -13.1703 -13.1703 -13.1396 -13.1396 -13.0509 -13.0509 -13.0229 -13.0229 -12.9617 -12.9617 -2.1564 -2.1564 4.2771 4.2771 6.2491 6.2491 7.5408 7.5408 9.1749 9.1749 10.6659 10.6659 10.8875 10.8875 12.0468 12.0468 k = 0.1370 0.0791 0.2238 ( 2605 PWs) bands (ev): -14.2380 -14.2379 -14.2226 -14.2226 -14.1480 -14.1479 -14.1288 -14.1288 -13.3047 -13.3047 -13.1671 -13.1671 -13.1386 -13.1385 -13.0510 -13.0510 -13.0257 -13.0257 -12.9608 -12.9608 -2.2067 -2.2067 4.4304 4.4304 6.3595 6.3595 7.5867 7.5867 9.1381 9.1381 10.6041 10.6041 10.8237 10.8237 11.9862 11.9862 k = 0.1298 0.0749 0.2120 ( 2605 PWs) bands (ev): -14.2376 -14.2376 -14.2237 -14.2237 -14.1468 -14.1468 -14.1295 -14.1294 -13.3072 -13.3072 -13.1639 -13.1639 -13.1375 -13.1375 -13.0512 -13.0512 -13.0286 -13.0286 -12.9599 -12.9599 -2.2546 -2.2546 4.5859 4.5859 6.4706 6.4706 7.6308 7.6308 9.1004 9.1004 10.5445 10.5445 10.7629 10.7629 11.9099 11.9099 k = 0.1226 0.0708 0.2002 ( 2605 PWs) bands (ev): -14.2372 -14.2372 -14.2247 -14.2247 -14.1457 -14.1457 -14.1301 -14.1301 -13.3097 -13.3097 -13.1606 -13.1606 -13.1363 -13.1363 -13.0516 -13.0516 -13.0315 -13.0315 -12.9590 -12.9590 -2.3001 -2.3001 4.7436 4.7436 6.5817 6.5817 7.6730 7.6730 9.0617 9.0617 10.4873 10.4873 10.7053 10.7053 11.8181 11.8181 k = 0.1154 0.0666 0.1884 ( 2619 PWs) bands (ev): -14.2368 -14.2368 -14.2256 -14.2256 -14.1447 -14.1447 -14.1308 -14.1307 -13.3120 -13.3120 -13.1573 -13.1573 -13.1352 -13.1352 -13.0521 -13.0521 -13.0344 -13.0344 -12.9581 -12.9581 -2.3432 -2.3432 4.9033 4.9033 6.6925 6.6925 7.7135 7.7135 9.0220 9.0220 10.4323 10.4323 10.6509 10.6509 11.7120 11.7120 k = 0.1082 0.0625 0.1766 ( 2619 PWs) bands (ev): -14.2365 -14.2365 -14.2265 -14.2265 -14.1437 -14.1437 -14.1314 -14.1314 -13.3143 -13.3143 -13.1540 -13.1540 -13.1340 -13.1340 -13.0528 -13.0528 -13.0373 -13.0373 -12.9572 -12.9572 -2.3839 -2.3839 5.0648 5.0648 6.8024 6.8024 7.7523 7.7523 8.9813 8.9813 10.3793 10.3793 10.5997 10.5997 11.5936 11.5936 k = 0.1010 0.0583 0.1649 ( 2619 PWs) bands (ev): -14.2361 -14.2361 -14.2274 -14.2274 -14.1427 -14.1427 -14.1320 -14.1320 -13.3165 -13.3165 -13.1507 -13.1507 -13.1327 -13.1327 -13.0536 -13.0536 -13.0402 -13.0402 -12.9562 -12.9562 -2.4221 -2.4221 5.2280 5.2280 6.9106 6.9106 7.7895 7.7895 8.9393 8.9393 10.3282 10.3282 10.5517 10.5517 11.4654 11.4654 k = 0.0938 0.0541 0.1531 ( 2627 PWs) bands (ev): -14.2358 -14.2358 -14.2282 -14.2282 -14.1419 -14.1419 -14.1325 -14.1325 -13.3185 -13.3185 -13.1474 -13.1474 -13.1315 -13.1314 -13.0545 -13.0545 -13.0430 -13.0430 -12.9554 -12.9554 -2.4577 -2.4577 5.3926 5.3926 7.0163 7.0163 7.8253 7.8253 8.8958 8.8958 10.2788 10.2788 10.5069 10.5069 11.3304 11.3304 k = 0.0865 0.0500 0.1413 ( 2627 PWs) bands (ev): -14.2355 -14.2355 -14.2290 -14.2290 -14.1411 -14.1411 -14.1331 -14.1330 -13.3204 -13.3204 -13.1442 -13.1442 -13.1302 -13.1302 -13.0555 -13.0555 -13.0458 -13.0458 -12.9545 -12.9545 -2.4908 -2.4908 5.5584 5.5584 7.1186 7.1186 7.8600 7.8600 8.8503 8.8503 10.2308 10.2308 10.4655 10.4655 11.1916 11.1916 k = 0.0793 0.0458 0.1295 ( 2631 PWs) bands (ev): -14.2352 -14.2352 -14.2297 -14.2297 -14.1403 -14.1403 -14.1336 -14.1335 -13.3222 -13.3222 -13.1410 -13.1410 -13.1289 -13.1289 -13.0566 -13.0566 -13.0484 -13.0484 -12.9537 -12.9537 -2.5214 -2.5214 5.7250 5.7250 7.2162 7.2162 7.8940 7.8940 8.8024 8.8024 10.1838 10.1838 10.4273 10.4273 11.0522 11.0522 k = 0.0721 0.0416 0.1178 ( 2627 PWs) bands (ev): -14.2349 -14.2349 -14.2303 -14.2303 -14.1396 -14.1396 -14.1340 -14.1340 -13.3238 -13.3238 -13.1380 -13.1379 -13.1276 -13.1276 -13.0577 -13.0577 -13.0510 -13.0510 -12.9530 -12.9530 -2.5494 -2.5494 5.8921 5.8921 7.3077 7.3077 7.9278 7.9278 8.7517 8.7517 10.1373 10.1373 10.3925 10.3925 10.9155 10.9155 k = 0.0649 0.0375 0.1060 ( 2633 PWs) bands (ev): -14.2346 -14.2346 -14.2309 -14.2309 -14.1390 -14.1390 -14.1344 -14.1344 -13.3254 -13.3254 -13.1350 -13.1350 -13.1263 -13.1263 -13.0589 -13.0589 -13.0535 -13.0535 -12.9523 -12.9523 -2.5747 -2.5747 6.0591 6.0591 7.3915 7.3915 7.9620 7.9620 8.6975 8.6975 10.0908 10.0908 10.3610 10.3610 10.7848 10.7848 k = 0.0577 0.0333 0.0942 ( 2645 PWs) bands (ev): -14.2344 -14.2344 -14.2314 -14.2314 -14.1384 -14.1384 -14.1348 -14.1348 -13.3267 -13.3267 -13.1322 -13.1322 -13.1251 -13.1251 -13.0601 -13.0601 -13.0559 -13.0558 -12.9516 -12.9516 -2.5975 -2.5975 6.2254 6.2254 7.4655 7.4655 7.9969 7.9969 8.6395 8.6395 10.0437 10.0437 10.3328 10.3328 10.6634 10.6634 k = 0.0505 0.0291 0.0824 ( 2651 PWs) bands (ev): -14.2342 -14.2341 -14.2319 -14.2319 -14.1379 -14.1379 -14.1352 -14.1352 -13.3279 -13.3279 -13.1295 -13.1295 -13.1240 -13.1239 -13.0613 -13.0613 -13.0580 -13.0580 -12.9511 -12.9511 -2.6175 -2.6175 6.3904 6.3904 7.5278 7.5278 8.0330 8.0330 8.5774 8.5774 9.9956 9.9956 10.3079 10.3079 10.5547 10.5547 k = 0.0433 0.0250 0.0707 ( 2647 PWs) bands (ev): -14.2340 -14.2340 -14.2323 -14.2323 -14.1375 -14.1375 -14.1355 -14.1355 -13.3290 -13.3290 -13.1271 -13.1271 -13.1229 -13.1229 -13.0625 -13.0625 -13.0600 -13.0600 -12.9506 -12.9506 -2.6350 -2.6350 6.5529 6.5529 7.5763 7.5763 8.0699 8.0699 8.5115 8.5115 9.9465 9.9465 10.2864 10.2864 10.4612 10.4612 k = 0.0361 0.0208 0.0589 ( 2653 PWs) bands (ev): -14.2338 -14.2338 -14.2326 -14.2326 -14.1371 -14.1371 -14.1357 -14.1357 -13.3299 -13.3299 -13.1249 -13.1249 -13.1219 -13.1219 -13.0635 -13.0635 -13.0618 -13.0618 -12.9501 -12.9501 -2.6498 -2.6498 6.7115 6.7115 7.6092 7.6092 8.1068 8.1068 8.4433 8.4433 9.8976 9.8976 10.2683 10.2683 10.3845 10.3845 k = 0.0288 0.0167 0.0471 ( 2649 PWs) bands (ev): -14.2337 -14.2337 -14.2329 -14.2329 -14.1368 -14.1368 -14.1359 -14.1359 -13.3306 -13.3306 -13.1230 -13.1230 -13.1210 -13.1210 -13.0645 -13.0645 -13.0634 -13.0634 -12.9498 -12.9498 -2.6619 -2.6619 6.8643 6.8643 7.6246 7.6246 8.1417 8.1417 8.3756 8.3756 9.8513 9.8513 10.2534 10.2534 10.3245 10.3245 k = 0.0216 0.0125 0.0353 ( 2645 PWs) bands (ev): -14.2336 -14.2335 -14.2331 -14.2331 -14.1366 -14.1366 -14.1361 -14.1361 -13.3312 -13.3312 -13.1215 -13.1215 -13.1203 -13.1203 -13.0652 -13.0652 -13.0646 -13.0646 -12.9495 -12.9495 -2.6713 -2.6713 7.0083 7.0083 7.6206 7.6206 8.1724 8.1724 8.3131 8.3131 9.8107 9.8107 10.2418 10.2418 10.2803 10.2803 k = 0.0144 0.0083 0.0236 ( 2637 PWs) bands (ev): -14.2335 -14.2335 -14.2333 -14.2333 -14.1364 -14.1364 -14.1362 -14.1362 -13.3316 -13.3316 -13.1203 -13.1203 -13.1198 -13.1198 -13.0658 -13.0658 -13.0656 -13.0656 -12.9493 -12.9493 -2.6780 -2.6780 7.1381 7.1381 7.5968 7.5968 8.1964 8.1964 8.2620 8.2620 9.7789 9.7789 10.2336 10.2336 10.2502 10.2502 k = 0.0072 0.0042 0.0118 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3319 -13.3319 -13.1196 -13.1196 -13.1195 -13.1195 -13.0662 -13.0662 -13.0661 -13.0661 -12.9492 -12.9492 -2.6820 -2.6820 7.2416 7.2416 7.5593 7.5593 8.2118 8.2118 8.2286 8.2286 9.7588 9.7588 10.2287 10.2287 10.2327 10.2327 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3320 -13.3320 -13.1194 -13.1194 -13.1194 -13.1194 -13.0663 -13.0663 -13.0663 -13.0663 -12.9492 -12.9492 -2.6834 -2.6834 7.2869 7.2869 7.5364 7.5364 8.2171 8.2171 8.2171 8.2171 9.7518 9.7518 10.2270 10.2270 10.2270 10.2270 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3320 -13.3320 -13.1194 -13.1194 -13.1194 -13.1194 -13.0663 -13.0663 -13.0663 -13.0663 -12.9492 -12.9492 -2.6834 -2.6834 7.2869 7.2869 7.5364 7.5364 8.2171 8.2171 8.2171 8.2171 9.7518 9.7518 10.2270 10.2270 10.2270 10.2270 k = 0.0119 0.0069 0.0049 ( 2637 PWs) bands (ev): -14.2334 -14.2334 -14.2334 -14.2334 -14.1363 -14.1363 -14.1363 -14.1363 -13.3319 -13.3319 -13.1196 -13.1196 -13.1195 -13.1195 -13.0662 -13.0662 -13.0661 -13.0661 -12.9492 -12.9492 -2.6820 -2.6820 7.2406 7.2406 7.5598 7.5598 8.2137 8.2137 8.2268 8.2268 9.7589 9.7589 10.2303 10.2303 10.2312 10.2312 k = 0.0238 0.0137 0.0097 ( 2637 PWs) bands (ev): -14.2335 -14.2335 -14.2333 -14.2333 -14.1364 -14.1364 -14.1362 -14.1362 -13.3316 -13.3316 -13.1203 -13.1203 -13.1199 -13.1199 -13.0658 -13.0658 -13.0656 -13.0656 -12.9493 -12.9493 -2.6779 -2.6779 7.1346 7.1346 7.5988 7.5988 8.2038 8.2038 8.2544 8.2544 9.7801 9.7801 10.2404 10.2404 10.2437 10.2437 k = 0.0357 0.0206 0.0146 ( 2649 PWs) bands (ev): -14.2336 -14.2336 -14.2331 -14.2331 -14.1366 -14.1366 -14.1361 -14.1361 -13.3312 -13.3312 -13.1214 -13.1214 -13.1205 -13.1205 -13.0651 -13.0651 -13.0647 -13.0647 -12.9495 -12.9495 -2.6710 -2.6710 7.0011 7.0011 7.6259 7.6259 8.1877 8.1877 8.2952 8.2952 9.8147 9.8147 10.2580 10.2580 10.2642 10.2642 k = 0.0476 0.0275 0.0194 ( 2649 PWs) bands (ev): -14.2337 -14.2337 -14.2329 -14.2329 -14.1369 -14.1369 -14.1359 -14.1359 -13.3306 -13.3306 -13.1228 -13.1228 -13.1213 -13.1213 -13.0642 -13.0642 -13.0635 -13.0635 -12.9498 -12.9498 -2.6614 -2.6614 6.8519 6.8519 7.6364 7.6364 8.1657 8.1657 8.3425 8.3425 9.8618 9.8618 10.2843 10.2843 10.2921 10.2921 k = 0.0595 0.0344 0.0243 ( 2649 PWs) bands (ev): -14.2339 -14.2339 -14.2326 -14.2326 -14.1372 -14.1372 -14.1357 -14.1357 -13.3299 -13.3299 -13.1246 -13.1246 -13.1224 -13.1224 -13.0631 -13.0631 -13.0620 -13.0620 -12.9502 -12.9502 -2.6490 -2.6490 6.6924 6.6924 7.6322 7.6322 8.1385 8.1385 8.3895 8.3895 9.9192 9.9192 10.3211 10.3211 10.3266 10.3266 k = 0.0714 0.0412 0.0292 ( 2649 PWs) bands (ev): -14.2341 -14.2340 -14.2322 -14.2322 -14.1376 -14.1376 -14.1354 -14.1354 -13.3289 -13.3289 -13.1267 -13.1267 -13.1236 -13.1236 -13.0618 -13.0618 -13.0604 -13.0604 -12.9506 -12.9506 -2.6339 -2.6339 6.5259 6.5259 7.6166 7.6166 8.1067 8.1067 8.4311 8.4311 9.9841 9.9841 10.3671 10.3671 10.3707 10.3707 k = 0.0833 0.0481 0.0340 ( 2643 PWs) bands (ev): -14.2343 -14.2343 -14.2317 -14.2317 -14.1380 -14.1380 -14.1351 -14.1351 -13.3279 -13.3279 -13.1290 -13.1290 -13.1249 -13.1249 -13.0604 -13.0604 -13.0586 -13.0586 -12.9511 -12.9511 -2.6161 -2.6161 6.3542 6.3542 7.5925 7.5925 8.0711 8.0711 8.4644 8.4644 10.0527 10.0527 10.4126 10.4126 10.4353 10.4353 k = 0.0952 0.0550 0.0389 ( 2637 PWs) bands (ev): -14.2345 -14.2345 -14.2312 -14.2312 -14.1385 -14.1385 -14.1347 -14.1347 -13.3266 -13.3266 -13.1315 -13.1315 -13.1263 -13.1263 -13.0588 -13.0588 -13.0567 -13.0567 -12.9517 -12.9517 -2.5956 -2.5956 6.1789 6.1789 7.5621 7.5621 8.0322 8.0322 8.4881 8.4881 10.1214 10.1214 10.4623 10.4623 10.5170 10.5170 k = 0.1071 0.0619 0.0437 ( 2631 PWs) bands (ev): -14.2348 -14.2348 -14.2307 -14.2307 -14.1391 -14.1391 -14.1343 -14.1343 -13.3252 -13.3252 -13.1341 -13.1341 -13.1279 -13.1279 -13.0571 -13.0571 -13.0546 -13.0546 -12.9524 -12.9524 -2.5725 -2.5725 6.0011 6.0011 7.5270 7.5270 7.9908 7.9908 8.5021 8.5021 10.1879 10.1879 10.5152 10.5152 10.6157 10.6157 k = 0.1190 0.0687 0.0486 ( 2628 PWs) bands (ev): -14.2351 -14.2351 -14.2300 -14.2300 -14.1398 -14.1398 -14.1339 -14.1339 -13.3237 -13.3237 -13.1369 -13.1369 -13.1295 -13.1295 -13.0554 -13.0554 -13.0525 -13.0525 -12.9531 -12.9531 -2.5466 -2.5466 5.8216 5.8216 7.4885 7.4885 7.9473 7.9473 8.5072 8.5072 10.2515 10.2515 10.5704 10.5704 10.7301 10.7301 k = 0.1310 0.0756 0.0535 ( 2616 PWs) bands (ev): -14.2354 -14.2354 -14.2293 -14.2293 -14.1405 -14.1405 -14.1335 -14.1334 -13.3220 -13.3220 -13.1397 -13.1397 -13.1311 -13.1311 -13.0535 -13.0535 -13.0504 -13.0504 -12.9539 -12.9539 -2.5181 -2.5181 5.6411 5.6411 7.4474 7.4474 7.9024 7.9024 8.5044 8.5044 10.3128 10.3128 10.6272 10.6272 10.8574 10.8574 k = 0.1429 0.0825 0.0583 ( 2622 PWs) bands (ev): -14.2358 -14.2358 -14.2286 -14.2286 -14.1412 -14.1412 -14.1330 -14.1330 -13.3202 -13.3202 -13.1427 -13.1427 -13.1328 -13.1328 -13.0517 -13.0517 -13.0483 -13.0483 -12.9548 -12.9548 -2.4870 -2.4870 5.4602 5.4602 7.4047 7.4047 7.8565 7.8565 8.4950 8.4950 10.3721 10.3721 10.6847 10.6847 10.9949 10.9949 k = 0.1548 0.0894 0.0632 ( 2622 PWs) bands (ev): -14.2361 -14.2361 -14.2278 -14.2278 -14.1420 -14.1420 -14.1325 -14.1325 -13.3183 -13.3183 -13.1457 -13.1457 -13.1346 -13.1345 -13.0498 -13.0497 -13.0461 -13.0461 -12.9557 -12.9557 -2.4534 -2.4534 5.2794 5.2794 7.3607 7.3607 7.8099 7.8099 8.4800 8.4800 10.4300 10.4300 10.7422 10.7422 11.1405 11.1405 k = 0.1667 0.0962 0.0680 ( 2631 PWs) bands (ev): -14.2365 -14.2365 -14.2269 -14.2269 -14.1429 -14.1429 -14.1319 -14.1319 -13.3162 -13.3162 -13.1488 -13.1488 -13.1363 -13.1363 -13.0478 -13.0478 -13.0439 -13.0439 -12.9567 -12.9567 -2.4172 -2.4172 5.0990 5.0990 7.3161 7.3161 7.7631 7.7631 8.4606 8.4606 10.4866 10.4866 10.7988 10.7988 11.2923 11.2923 k = 0.1786 0.1031 0.0729 ( 2622 PWs) bands (ev): -14.2369 -14.2368 -14.2260 -14.2260 -14.1438 -14.1438 -14.1314 -14.1314 -13.3140 -13.3140 -13.1519 -13.1519 -13.1380 -13.1380 -13.0459 -13.0459 -13.0418 -13.0418 -12.9578 -12.9578 -2.3785 -2.3785 4.9196 4.9196 7.2713 7.2713 7.7165 7.7165 8.4377 8.4377 10.5417 10.5417 10.8539 10.8539 11.4490 11.4490 k = 0.1905 0.1100 0.0778 ( 2622 PWs) bands (ev): -14.2372 -14.2372 -14.2250 -14.2250 -14.1448 -14.1448 -14.1308 -14.1308 -13.3118 -13.3118 -13.1551 -13.1551 -13.1397 -13.1397 -13.0439 -13.0439 -13.0397 -13.0397 -12.9589 -12.9589 -2.3373 -2.3373 4.7413 4.7413 7.2265 7.2265 7.6701 7.6701 8.4122 8.4122 10.5950 10.5950 10.9068 10.9068 11.6096 11.6096 k = 0.2024 0.1168 0.0826 ( 2623 PWs) bands (ev): -14.2376 -14.2376 -14.2240 -14.2240 -14.1458 -14.1458 -14.1303 -14.1303 -13.3094 -13.3094 -13.1583 -13.1583 -13.1414 -13.1414 -13.0420 -13.0420 -13.0376 -13.0376 -12.9600 -12.9600 -2.2938 -2.2938 4.5645 4.5645 7.1822 7.1822 7.6244 7.6244 8.3848 8.3848 10.6462 10.6462 10.9569 10.9569 11.7735 11.7735 k = 0.2143 0.1237 0.0875 ( 2611 PWs) bands (ev): -14.2380 -14.2380 -14.2229 -14.2229 -14.1469 -14.1469 -14.1297 -14.1297 -13.3069 -13.3069 -13.1614 -13.1614 -13.1431 -13.1430 -13.0401 -13.0401 -13.0355 -13.0355 -12.9613 -12.9613 -2.2479 -2.2479 4.3895 4.3895 7.1384 7.1384 7.5795 7.5795 8.3561 8.3561 10.6949 10.6949 11.0039 11.0039 11.9400 11.9400 k = 0.2262 0.1306 0.0923 ( 2611 PWs) bands (ev): -14.2384 -14.2384 -14.2218 -14.2218 -14.1480 -14.1480 -14.1291 -14.1291 -13.3043 -13.3043 -13.1646 -13.1646 -13.1447 -13.1447 -13.0382 -13.0382 -13.0334 -13.0334 -12.9625 -12.9625 -2.1998 -2.1998 4.2165 4.2165 7.0955 7.0955 7.5355 7.5355 8.3265 8.3265 10.7407 10.7407 11.0471 11.0471 12.1088 12.1088 k = 0.2381 0.1375 0.0972 ( 2599 PWs) bands (ev): -14.2388 -14.2388 -14.2206 -14.2206 -14.1492 -14.1492 -14.1285 -14.1285 -13.3017 -13.3017 -13.1678 -13.1678 -13.1463 -13.1463 -13.0364 -13.0364 -13.0314 -13.0314 -12.9638 -12.9638 -2.1495 -2.1495 4.0458 4.0458 7.0536 7.0536 7.4927 7.4927 8.2966 8.2966 10.7833 10.7833 11.0863 11.0863 12.2794 12.2794 k = 0.2500 0.1443 0.1021 ( 2596 PWs) bands (ev): -14.2391 -14.2391 -14.2194 -14.2194 -14.1504 -14.1504 -14.1280 -14.1280 -13.2990 -13.2990 -13.1710 -13.1710 -13.1478 -13.1478 -13.0346 -13.0346 -13.0295 -13.0295 -12.9651 -12.9651 -2.0971 -2.0971 3.8776 3.8776 7.0129 7.0129 7.4511 7.4511 8.2666 8.2666 10.8224 10.8224 11.1213 11.1213 12.4514 12.4514 k = 0.2619 0.1512 0.1069 ( 2596 PWs) bands (ev): -14.2395 -14.2395 -14.2182 -14.2182 -14.1516 -14.1516 -14.1274 -14.1274 -13.2963 -13.2963 -13.1742 -13.1742 -13.1493 -13.1493 -13.0329 -13.0328 -13.0276 -13.0276 -12.9665 -12.9665 -2.0429 -2.0429 3.7122 3.7122 6.9734 6.9734 7.4110 7.4110 8.2369 8.2369 10.8579 10.8579 11.1519 11.1519 12.6244 12.6244 k = 0.2738 0.1581 0.1118 ( 2596 PWs) bands (ev): -14.2399 -14.2399 -14.2169 -14.2169 -14.1528 -14.1528 -14.1269 -14.1269 -13.2935 -13.2935 -13.1773 -13.1773 -13.1508 -13.1508 -13.0312 -13.0312 -13.0257 -13.0257 -12.9679 -12.9679 -1.9867 -1.9867 3.5497 3.5497 6.9354 6.9354 7.3723 7.3723 8.2077 8.2077 10.8896 10.8896 11.1783 11.1783 12.7978 12.7978 k = 0.2857 0.1650 0.1166 ( 2584 PWs) bands (ev): -14.2402 -14.2402 -14.2156 -14.2156 -14.1541 -14.1541 -14.1263 -14.1263 -13.2906 -13.2906 -13.1804 -13.1804 -13.1522 -13.1521 -13.0295 -13.0295 -13.0239 -13.0239 -12.9693 -12.9693 -1.9290 -1.9290 3.3906 3.3906 6.8989 6.8989 7.3353 7.3353 8.1793 8.1793 10.9175 10.9175 11.2004 11.2004 12.9706 12.9706 k = 0.2976 0.1718 0.1215 ( 2584 PWs) bands (ev): -14.2406 -14.2405 -14.2143 -14.2143 -14.1554 -14.1554 -14.1258 -14.1258 -13.2877 -13.2877 -13.1835 -13.1835 -13.1535 -13.1535 -13.0280 -13.0279 -13.0221 -13.0221 -12.9707 -12.9707 -1.8697 -1.8697 3.2351 3.2351 6.8640 6.8640 7.2999 7.2999 8.1518 8.1518 10.9418 10.9418 11.2186 11.2186 13.1411 13.1411 k = 0.3095 0.1787 0.1264 ( 2584 PWs) bands (ev): -14.2409 -14.2409 -14.2130 -14.2130 -14.1567 -14.1567 -14.1253 -14.1253 -13.2848 -13.2848 -13.1866 -13.1866 -13.1548 -13.1547 -13.0264 -13.0264 -13.0203 -13.0203 -12.9722 -12.9722 -1.8092 -1.8092 3.0834 3.0834 6.8307 6.8307 7.2662 7.2662 8.1253 8.1253 10.9626 10.9626 11.2330 11.2330 13.3061 13.3061 k = 0.3214 0.1856 0.1312 ( 2587 PWs) bands (ev): -14.2412 -14.2412 -14.2116 -14.2116 -14.1581 -14.1581 -14.1248 -14.1248 -13.2819 -13.2819 -13.1896 -13.1896 -13.1560 -13.1559 -13.0250 -13.0250 -13.0186 -13.0186 -12.9736 -12.9736 -1.7477 -1.7477 2.9359 2.9359 6.7993 6.7993 7.2343 7.2343 8.1000 8.1000 10.9800 10.9800 11.2441 11.2441 13.4591 13.4591 k = 0.3333 0.1925 0.1361 ( 2593 PWs) bands (ev): -14.2415 -14.2415 -14.2102 -14.2102 -14.1595 -14.1595 -14.1244 -14.1244 -13.2789 -13.2789 -13.1926 -13.1926 -13.1571 -13.1571 -13.0237 -13.0236 -13.0170 -13.0170 -12.9751 -12.9751 -1.6855 -1.6855 2.7929 2.7929 6.7696 6.7696 7.2043 7.2043 8.0760 8.0760 10.9943 10.9943 11.2521 11.2521 13.5876 13.5876 k = 0.3452 0.1993 0.1409 ( 2587 PWs) bands (ev): -14.2417 -14.2417 -14.2088 -14.2088 -14.1608 -14.1608 -14.1239 -14.1239 -13.2760 -13.2760 -13.1956 -13.1956 -13.1582 -13.1581 -13.0224 -13.0224 -13.0153 -13.0153 -12.9766 -12.9766 -1.6229 -1.6229 2.6549 2.6549 6.7417 6.7417 7.1762 7.1762 8.0534 8.0534 11.0059 11.0059 11.2576 11.2576 13.6751 13.6751 k = 0.3571 0.2062 0.1458 ( 2584 PWs) bands (ev): -14.2420 -14.2420 -14.2074 -14.2074 -14.1622 -14.1622 -14.1235 -14.1235 -13.2731 -13.2731 -13.1985 -13.1985 -13.1591 -13.1591 -13.0212 -13.0212 -13.0137 -13.0137 -12.9781 -12.9781 -1.5603 -1.5603 2.5223 2.5223 6.7158 6.7158 7.1500 7.1500 8.0322 8.0322 11.0151 11.0151 11.2609 11.2609 13.7170 13.7170 k = 0.3690 0.2131 0.1507 ( 2590 PWs) bands (ev): -14.2422 -14.2422 -14.2061 -14.2061 -14.1636 -14.1636 -14.1231 -14.1231 -13.2702 -13.2702 -13.2014 -13.2014 -13.1601 -13.1601 -13.0201 -13.0201 -13.0122 -13.0122 -12.9795 -12.9795 -1.4982 -1.4982 2.3956 2.3956 6.6918 6.6918 7.1258 7.1258 8.0126 8.0126 11.0221 11.0221 11.2623 11.2623 13.7274 13.7274 k = 0.3810 0.2199 0.1555 ( 2590 PWs) bands (ev): -14.2425 -14.2425 -14.2047 -14.2047 -14.1649 -14.1649 -14.1228 -14.1228 -13.2673 -13.2673 -13.2042 -13.2042 -13.1609 -13.1609 -13.0190 -13.0190 -13.0107 -13.0107 -12.9810 -12.9810 -1.4371 -1.4371 2.2754 2.2754 6.6699 6.6699 7.1036 7.1036 7.9945 7.9945 11.0273 11.0273 11.2624 11.2624 13.7216 13.7216 k = 0.3929 0.2268 0.1604 ( 2584 PWs) bands (ev): -14.2427 -14.2427 -14.2033 -14.2033 -14.1662 -14.1662 -14.1225 -14.1225 -13.2644 -13.2644 -13.2070 -13.2070 -13.1617 -13.1617 -13.0181 -13.0181 -13.0092 -13.0092 -12.9825 -12.9825 -1.3777 -1.3777 2.1624 2.1624 6.6499 6.6499 7.0835 7.0835 7.9781 7.9781 11.0311 11.0311 11.2613 11.2613 13.7086 13.7086 k = 0.4048 0.2337 0.1652 ( 2584 PWs) bands (ev): -14.2428 -14.2428 -14.2020 -14.2020 -14.1675 -14.1675 -14.1222 -14.1222 -13.2616 -13.2616 -13.2098 -13.2098 -13.1624 -13.1624 -13.0173 -13.0173 -13.0077 -13.0077 -12.9839 -12.9839 -1.3207 -1.3207 2.0573 2.0573 6.6319 6.6319 7.0654 7.0654 7.9633 7.9633 11.0336 11.0336 11.2596 11.2596 13.6929 13.6929 k = 0.4167 0.2406 0.1701 ( 2584 PWs) bands (ev): -14.2430 -14.2430 -14.2007 -14.2007 -14.1688 -14.1688 -14.1219 -14.1219 -13.2589 -13.2589 -13.2124 -13.2124 -13.1630 -13.1630 -13.0165 -13.0165 -13.0063 -13.0063 -12.9853 -12.9853 -1.2669 -1.2669 1.9611 1.9611 6.6160 6.6160 7.0494 7.0494 7.9501 7.9501 11.0351 11.0351 11.2573 11.2573 13.6768 13.6768 k = 0.4286 0.2474 0.1750 ( 2581 PWs) bands (ev): -14.2431 -14.2431 -14.1995 -14.1995 -14.1700 -14.1700 -14.1217 -14.1217 -13.2562 -13.2562 -13.2150 -13.2150 -13.1635 -13.1635 -13.0159 -13.0159 -13.0049 -13.0049 -12.9867 -12.9867 -1.2173 -1.2173 1.8746 1.8746 6.6022 6.6022 7.0355 7.0355 7.9387 7.9387 11.0360 11.0360 11.2548 11.2548 13.6616 13.6616 k = 0.4405 0.2543 0.1798 ( 2575 PWs) bands (ev): -14.2433 -14.2432 -14.1984 -14.1984 -14.1711 -14.1711 -14.1215 -14.1215 -13.2537 -13.2537 -13.2174 -13.2174 -13.1640 -13.1640 -13.0153 -13.0153 -13.0036 -13.0036 -12.9881 -12.9881 -1.1728 -1.1728 1.7989 1.7989 6.5905 6.5905 7.0237 7.0237 7.9290 7.9290 11.0364 11.0364 11.2524 11.2524 13.6479 13.6479 k = 0.4524 0.2612 0.1847 ( 2572 PWs) bands (ev): -14.2433 -14.2433 -14.1974 -14.1974 -14.1720 -14.1720 -14.1213 -14.1213 -13.2514 -13.2514 -13.2197 -13.2197 -13.1643 -13.1643 -13.0149 -13.0149 -13.0023 -13.0023 -12.9894 -12.9894 -1.1345 -1.1345 1.7350 1.7350 6.5809 6.5809 7.0140 7.0140 7.9211 7.9211 11.0364 11.0364 11.2501 11.2501 13.6363 13.6363 k = 0.4643 0.2681 0.1895 ( 2572 PWs) bands (ev): -14.2434 -14.2434 -14.1966 -14.1966 -14.1729 -14.1729 -14.1212 -14.1212 -13.2493 -13.2493 -13.2217 -13.2217 -13.1646 -13.1646 -13.0145 -13.0145 -13.0011 -13.0011 -12.9907 -12.9907 -1.1033 -1.1033 1.6840 1.6840 6.5734 6.5734 7.0065 7.0065 7.9149 7.9149 11.0363 11.0363 11.2482 11.2482 13.6271 13.6271 k = 0.4762 0.2749 0.1944 ( 2578 PWs) bands (ev): -14.2435 -14.2435 -14.1960 -14.1960 -14.1735 -14.1735 -14.1211 -14.1211 -13.2476 -13.2476 -13.2234 -13.2234 -13.1648 -13.1648 -13.0142 -13.0142 -13.0000 -13.0000 -12.9917 -12.9917 -1.0803 -1.0803 1.6467 1.6467 6.5681 6.5681 7.0011 7.0011 7.9104 7.9104 11.0362 11.0362 11.2468 11.2468 13.6203 13.6203 k = 0.4881 0.2818 0.1993 ( 2578 PWs) bands (ev): -14.2435 -14.2435 -14.1956 -14.1956 -14.1739 -14.1739 -14.1211 -14.1211 -13.2465 -13.2465 -13.2245 -13.2245 -13.1649 -13.1649 -13.0141 -13.0141 -12.9992 -12.9992 -12.9926 -12.9926 -1.0662 -1.0662 1.6241 1.6241 6.5649 6.5649 6.9979 6.9979 7.9078 7.9078 11.0361 11.0361 11.2459 11.2459 13.6163 13.6163 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1211 -14.1211 -13.2461 -13.2461 -13.2249 -13.2249 -13.1650 -13.1650 -13.0140 -13.0140 -12.9989 -12.9989 -12.9929 -12.9929 -1.0614 -1.0614 1.6164 1.6164 6.5638 6.5638 6.9968 6.9968 7.9069 7.9069 11.0360 11.0360 11.2456 11.2456 13.6149 13.6149 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1211 -14.1211 -13.2461 -13.2461 -13.2249 -13.2249 -13.1650 -13.1650 -13.0140 -13.0140 -12.9989 -12.9989 -12.9929 -12.9929 -1.0614 -1.0614 1.6164 1.6164 6.5638 6.5638 6.9968 6.9968 7.9069 7.9069 11.0360 11.0360 11.2456 11.2456 13.6149 13.6149 k = 0.5042 0.2766 0.2109 ( 2584 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1210 -14.1210 -13.2461 -13.2461 -13.2248 -13.2248 -13.1650 -13.1650 -13.0147 -13.0147 -12.9988 -12.9988 -12.9924 -12.9924 -1.0600 -1.0600 1.6164 1.6164 6.5531 6.5531 6.9811 6.9811 7.9310 7.9310 11.0371 11.0371 11.2459 11.2459 13.6227 13.6227 k = 0.5083 0.2646 0.2177 ( 2574 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1741 -14.1741 -14.1210 -14.1210 -13.2462 -13.2462 -13.2246 -13.2246 -13.1649 -13.1649 -13.0165 -13.0165 -12.9986 -12.9986 -12.9909 -12.9909 -1.0558 -1.0558 1.6161 1.6161 6.5201 6.5201 6.9407 6.9407 7.9975 7.9975 11.0395 11.0395 11.2481 11.2481 13.6457 13.6457 k = 0.5125 0.2526 0.2245 ( 2572 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1742 -14.1741 -14.1208 -14.1208 -13.2463 -13.2463 -13.2242 -13.2242 -13.1648 -13.1648 -13.0191 -13.0191 -12.9985 -12.9985 -12.9888 -12.9888 -1.0489 -1.0489 1.6156 1.6156 6.4636 6.4636 6.8894 6.8894 8.0936 8.0936 11.0404 11.0404 11.2558 11.2558 13.6824 13.6824 k = 0.5167 0.2406 0.2313 ( 2573 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1743 -14.1742 -14.1206 -14.1206 -13.2464 -13.2464 -13.2238 -13.2238 -13.1646 -13.1646 -13.0222 -13.0222 -12.9984 -12.9984 -12.9863 -12.9863 -1.0391 -1.0391 1.6148 1.6148 6.3843 6.3843 6.8380 6.8380 8.2079 8.2079 11.0371 11.0371 11.2732 11.2732 13.7305 13.7305 k = 0.5208 0.2285 0.2381 ( 2574 PWs) bands (ev): -14.2435 -14.2435 -14.1956 -14.1955 -14.1744 -14.1743 -14.1204 -14.1204 -13.2466 -13.2466 -13.2232 -13.2232 -13.1644 -13.1644 -13.0255 -13.0255 -12.9983 -12.9983 -12.9836 -12.9836 -1.0266 -1.0266 1.6136 1.6136 6.2861 6.2861 6.7904 6.7904 8.3319 8.3319 11.0282 11.0282 11.3033 11.3033 13.7868 13.7868 k = 0.5250 0.2165 0.2449 ( 2572 PWs) bands (ev): -14.2436 -14.2436 -14.1956 -14.1956 -14.1745 -14.1745 -14.1201 -14.1201 -13.2469 -13.2469 -13.2224 -13.2224 -13.1641 -13.1641 -13.0291 -13.0291 -12.9982 -12.9982 -12.9809 -12.9809 -1.0113 -1.0113 1.6118 1.6118 6.1746 6.1746 6.7464 6.7464 8.4599 8.4599 11.0155 11.0155 11.3466 11.3466 13.8468 13.8469 k = 0.5292 0.2045 0.2518 ( 2575 PWs) bands (ev): -14.2436 -14.2436 -14.1957 -14.1957 -14.1746 -14.1745 -14.1199 -14.1199 -13.2471 -13.2471 -13.2216 -13.2216 -13.1638 -13.1638 -13.0327 -13.0327 -12.9982 -12.9982 -12.9781 -12.9781 -0.9932 -0.9932 1.6094 1.6094 6.0550 6.0550 6.7042 6.7042 8.5878 8.5878 11.0023 11.0023 11.4019 11.4019 13.9053 13.9053 k = 0.5333 0.1925 0.2586 ( 2579 PWs) bands (ev): -14.2436 -14.2436 -14.1959 -14.1958 -14.1747 -14.1746 -14.1195 -14.1195 -13.2474 -13.2474 -13.2207 -13.2207 -13.1634 -13.1634 -13.0365 -13.0365 -12.9981 -12.9981 -12.9754 -12.9754 -0.9724 -0.9724 1.6060 1.6060 5.9312 5.9312 6.6625 6.6625 8.7120 8.7120 10.9925 10.9925 11.4677 11.4677 13.9551 13.9551 k = 0.5375 0.1804 0.2654 ( 2581 PWs) bands (ev): -14.2435 -14.2435 -14.1961 -14.1960 -14.1747 -14.1747 -14.1192 -14.1192 -13.2476 -13.2476 -13.2197 -13.2197 -13.1630 -13.1630 -13.0403 -13.0403 -12.9981 -12.9981 -12.9727 -12.9727 -0.9488 -0.9488 1.6015 1.6015 5.8061 5.8061 6.6206 6.6206 8.8293 8.8293 10.9898 10.9898 11.5429 11.5429 13.9884 13.9884 k = 0.5417 0.1684 0.2722 ( 2587 PWs) bands (ev): -14.2435 -14.2435 -14.1963 -14.1963 -14.1747 -14.1747 -14.1189 -14.1189 -13.2479 -13.2479 -13.2186 -13.2186 -13.1625 -13.1625 -13.0441 -13.0441 -12.9980 -12.9980 -12.9701 -12.9701 -0.9225 -0.9225 1.5955 1.5955 5.6815 5.6816 6.5779 6.5779 8.9367 8.9367 10.9978 10.9978 11.6265 11.6265 13.9969 13.9969 k = 0.5458 0.1564 0.2790 ( 2589 PWs) bands (ev): -14.2435 -14.2435 -14.1966 -14.1965 -14.1747 -14.1746 -14.1185 -14.1185 -13.2482 -13.2482 -13.2175 -13.2175 -13.1620 -13.1619 -13.0480 -13.0480 -12.9979 -12.9979 -12.9677 -12.9677 -0.8936 -0.8936 1.5879 1.5879 5.5592 5.5592 6.5343 6.5343 9.0314 9.0314 11.0198 11.0198 11.7175 11.7175 13.9749 13.9749 k = 0.5500 0.1443 0.2858 ( 2591 PWs) bands (ev): -14.2435 -14.2435 -14.1970 -14.1969 -14.1745 -14.1745 -14.1182 -14.1182 -13.2484 -13.2484 -13.2163 -13.2163 -13.1614 -13.1614 -13.0518 -13.0518 -12.9978 -12.9978 -12.9653 -12.9653 -0.8619 -0.8619 1.5782 1.5782 5.4401 5.4401 6.4901 6.4901 9.1113 9.1113 11.0582 11.0582 11.8152 11.8152 13.9210 13.9210 k = 0.5542 0.1323 0.2926 ( 2585 PWs) bands (ev): -14.2434 -14.2434 -14.1974 -14.1973 -14.1743 -14.1743 -14.1179 -14.1179 -13.2487 -13.2487 -13.2151 -13.2151 -13.1607 -13.1607 -13.0557 -13.0557 -12.9977 -12.9977 -12.9630 -12.9630 -0.8276 -0.8276 1.5661 1.5661 5.3253 5.3253 6.4452 6.4452 9.1748 9.1748 11.1148 11.1148 11.9190 11.9190 13.8392 13.8392 k = 0.5583 0.1203 0.2994 ( 2583 PWs) bands (ev): -14.2433 -14.2433 -14.1978 -14.1978 -14.1741 -14.1740 -14.1176 -14.1176 -13.2489 -13.2489 -13.2138 -13.2138 -13.1600 -13.1600 -13.0595 -13.0595 -12.9976 -12.9976 -12.9609 -12.9609 -0.7907 -0.7907 1.5514 1.5514 5.2157 5.2157 6.4000 6.4000 9.2217 9.2217 11.1897 11.1897 12.0281 12.0281 13.7359 13.7359 k = 0.5625 0.1083 0.3062 ( 2587 PWs) bands (ev): -14.2432 -14.2432 -14.1984 -14.1983 -14.1738 -14.1737 -14.1173 -14.1173 -13.2492 -13.2492 -13.2126 -13.2126 -13.1592 -13.1592 -13.0633 -13.0633 -12.9975 -12.9975 -12.9589 -12.9589 -0.7513 -0.7513 1.5335 1.5335 5.1121 5.1121 6.3546 6.3546 9.2527 9.2527 11.2821 11.2821 12.1418 12.1418 13.6177 13.6177 k = 0.5667 0.0962 0.3130 ( 2586 PWs) bands (ev): -14.2431 -14.2431 -14.1989 -14.1989 -14.1734 -14.1733 -14.1171 -14.1171 -13.2494 -13.2494 -13.2113 -13.2113 -13.1584 -13.1584 -13.0671 -13.0671 -12.9973 -12.9973 -12.9571 -12.9571 -0.7094 -0.7094 1.5122 1.5123 5.0150 5.0150 6.3093 6.3093 9.2697 9.2697 11.3897 11.3897 12.2594 12.2594 13.4908 13.4908 k = 0.5708 0.0842 0.3198 ( 2586 PWs) bands (ev): -14.2430 -14.2430 -14.1996 -14.1995 -14.1730 -14.1729 -14.1169 -14.1169 -13.2496 -13.2495 -13.2101 -13.2101 -13.1575 -13.1575 -13.0708 -13.0708 -12.9971 -12.9971 -12.9553 -12.9553 -0.6650 -0.6650 1.4872 1.4872 4.9252 4.9252 6.2643 6.2643 9.2748 9.2748 11.5092 11.5092 12.3798 12.3798 13.3602 13.3602 k = 0.5750 0.0722 0.3266 ( 2587 PWs) bands (ev): -14.2429 -14.2429 -14.2002 -14.2002 -14.1725 -14.1724 -14.1168 -14.1168 -13.2497 -13.2497 -13.2089 -13.2089 -13.1565 -13.1565 -13.0745 -13.0744 -12.9969 -12.9969 -12.9537 -12.9537 -0.6183 -0.6183 1.4582 1.4582 4.8431 4.8431 6.2200 6.2200 9.2705 9.2705 11.6367 11.6367 12.5017 12.5017 13.2315 13.2315 k = 0.5792 0.0601 0.3334 ( 2584 PWs) bands (ev): -14.2427 -14.2427 -14.2009 -14.2008 -14.1720 -14.1719 -14.1167 -14.1167 -13.2498 -13.2498 -13.2078 -13.2078 -13.1554 -13.1554 -13.0780 -13.0780 -12.9967 -12.9967 -12.9523 -12.9523 -0.5693 -0.5693 1.4250 1.4250 4.7691 4.7691 6.1764 6.1764 9.2589 9.2589 11.7665 11.7665 12.6218 12.6218 13.1121 13.1121 k = 0.5833 0.0481 0.3402 ( 2592 PWs) bands (ev): -14.2425 -14.2425 -14.2016 -14.2015 -14.1714 -14.1713 -14.1166 -14.1166 -13.2499 -13.2499 -13.2068 -13.2067 -13.1543 -13.1543 -13.0815 -13.0815 -12.9965 -12.9965 -12.9510 -12.9510 -0.5183 -0.5183 1.3874 1.3874 4.7038 4.7038 6.1338 6.1338 9.2419 9.2419 11.8904 11.8904 12.7305 12.7306 13.0187 13.0187 k = 0.5875 0.0361 0.3470 ( 2588 PWs) bands (ev): -14.2423 -14.2423 -14.2023 -14.2022 -14.1708 -14.1707 -14.1166 -14.1166 -13.2500 -13.2500 -13.2058 -13.2058 -13.1531 -13.1531 -13.0849 -13.0849 -12.9962 -12.9962 -12.9499 -12.9499 -0.4654 -0.4654 1.3456 1.3456 4.6472 4.6472 6.0925 6.0925 9.2213 9.2213 11.9941 11.9941 12.7922 12.7922 12.9994 12.9994 k = 0.5917 0.0241 0.3538 ( 2588 PWs) bands (ev): -14.2421 -14.2421 -14.2030 -14.2029 -14.1701 -14.1701 -14.1167 -14.1167 -13.2501 -13.2500 -13.2050 -13.2049 -13.1518 -13.1518 -13.0881 -13.0881 -12.9960 -12.9960 -12.9489 -12.9489 -0.4107 -0.4107 1.2997 1.2997 4.5995 4.5995 6.0525 6.0525 9.1982 9.1982 12.0550 12.0550 12.8020 12.8020 13.0795 13.0795 k = 0.5958 0.0120 0.3606 ( 2588 PWs) bands (ev): -14.2419 -14.2419 -14.2037 -14.2036 -14.1695 -14.1694 -14.1167 -14.1167 -13.2501 -13.2500 -13.2042 -13.2042 -13.1504 -13.1504 -13.0912 -13.0912 -12.9957 -12.9957 -12.9480 -12.9480 -0.3548 -0.3548 1.2501 1.2501 4.5609 4.5609 6.0140 6.0140 9.1739 9.1739 12.0532 12.0532 12.8422 12.8422 13.1944 13.1944 k = 0.6000-0.0000 0.3674 ( 2582 PWs) bands (ev): -14.2416 -14.2416 -14.2044 -14.2043 -14.1688 -14.1688 -14.1169 -14.1169 -13.2500 -13.2500 -13.2036 -13.2036 -13.1490 -13.1490 -13.0942 -13.0941 -12.9953 -12.9953 -12.9473 -12.9473 -0.2980 -0.2980 1.1972 1.1972 4.5310 4.5310 5.9772 5.9772 9.1490 9.1490 11.9935 11.9935 12.9332 12.9332 13.3161 13.3161 k = 0.6042-0.0120 0.3742 ( 2586 PWs) bands (ev): -14.2413 -14.2413 -14.2051 -14.2050 -14.1681 -14.1681 -14.1171 -14.1171 -13.2499 -13.2499 -13.2032 -13.2032 -13.1476 -13.1475 -13.0969 -13.0969 -12.9950 -12.9950 -12.9467 -12.9467 -0.2408 -0.2408 1.1421 1.1421 4.5099 4.5099 5.9422 5.9422 9.1243 9.1243 11.8980 11.8980 13.0566 13.0566 13.4375 13.4375 k = 0.6083-0.0241 0.3810 ( 2586 PWs) bands (ev): -14.2411 -14.2411 -14.2058 -14.2057 -14.1675 -14.1674 -14.1173 -14.1173 -13.2498 -13.2498 -13.2029 -13.2029 -13.1461 -13.1461 -13.0994 -13.0994 -12.9947 -12.9947 -12.9463 -12.9463 -0.1843 -0.1843 1.0858 1.0858 4.4972 4.4972 5.9092 5.9092 9.1003 9.1003 11.7840 11.7840 13.1938 13.1938 13.5555 13.5555 k = 0.6125-0.0361 0.3878 ( 2588 PWs) bands (ev): -14.2408 -14.2408 -14.2064 -14.2064 -14.1668 -14.1667 -14.1176 -14.1176 -13.2497 -13.2497 -13.2027 -13.2027 -13.1447 -13.1447 -13.1016 -13.1016 -12.9943 -12.9943 -12.9460 -12.9460 -0.1296 -0.1296 1.0298 1.0298 4.4925 4.4925 5.8782 5.8782 9.0774 9.0774 11.6612 11.6612 13.3315 13.3315 13.6678 13.6678 k = 0.6167-0.0481 0.3946 ( 2588 PWs) bands (ev): -14.2405 -14.2405 -14.2070 -14.2070 -14.1661 -14.1660 -14.1179 -14.1179 -13.2495 -13.2495 -13.2028 -13.2028 -13.1434 -13.1434 -13.1035 -13.1035 -12.9940 -12.9939 -12.9459 -12.9459 -0.0785 -0.0785 0.9765 0.9765 4.4954 4.4954 5.8494 5.8494 9.0560 9.0560 11.5345 11.5345 13.4595 13.4595 13.7723 13.7723 k = 0.6208-0.0601 0.4014 ( 2590 PWs) bands (ev): -14.2402 -14.2402 -14.2077 -14.2076 -14.1654 -14.1653 -14.1183 -14.1183 -13.2493 -13.2493 -13.2029 -13.2029 -13.1423 -13.1422 -13.1050 -13.1049 -12.9936 -12.9936 -12.9459 -12.9459 -0.0335 -0.0335 0.9288 0.9288 4.5056 4.5056 5.8228 5.8228 9.0362 9.0362 11.4067 11.4067 13.5689 13.5689 13.8669 13.8669 k = 0.6250-0.0722 0.4082 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.6250-0.0722 0.4082 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.6181-0.0682 0.4196 ( 2589 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2491 -13.2490 -13.2032 -13.2032 -13.1413 -13.1413 -13.1061 -13.1060 -12.9933 -12.9933 -12.9460 -12.9460 0.0033 0.0033 0.8893 0.8893 4.5236 4.5236 5.7916 5.7916 9.0301 9.0301 11.2802 11.2802 13.6389 13.6390 13.9204 13.9204 k = 0.6111-0.0642 0.4309 ( 2593 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1647 -14.1186 -14.1186 -13.2491 -13.2491 -13.2030 -13.2030 -13.1413 -13.1412 -13.1063 -13.1062 -12.9934 -12.9934 -12.9458 -12.9458 0.0076 0.0076 0.8859 0.8859 4.5267 4.5267 5.7712 5.7712 9.0653 9.0653 11.2828 11.2828 13.5982 13.5982 13.8446 13.8446 k = 0.6042-0.0601 0.4423 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2083 -14.1647 -14.1647 -14.1185 -14.1185 -13.2492 -13.2492 -13.2027 -13.2027 -13.1412 -13.1412 -13.1066 -13.1065 -12.9935 -12.9935 -12.9456 -12.9456 0.0148 0.0148 0.8803 0.8803 4.5318 4.5318 5.7383 5.7383 9.1227 9.1227 11.2870 11.2870 13.5331 13.5331 13.7413 13.7413 k = 0.5972-0.0561 0.4536 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2083 -14.1647 -14.1647 -14.1184 -14.1184 -13.2494 -13.2494 -13.2023 -13.2023 -13.1411 -13.1411 -13.1071 -13.1070 -12.9938 -12.9938 -12.9452 -12.9452 0.0248 0.0248 0.8724 0.8724 4.5390 4.5390 5.6947 5.6947 9.2009 9.2009 11.2930 11.2930 13.4474 13.4474 13.6239 13.6239 k = 0.5903-0.0521 0.4649 ( 2595 PWs) bands (ev): -14.2399 -14.2399 -14.2084 -14.2083 -14.1648 -14.1647 -14.1183 -14.1183 -13.2495 -13.2495 -13.2018 -13.2018 -13.1410 -13.1409 -13.1076 -13.1076 -12.9940 -12.9940 -12.9449 -12.9449 0.0377 0.0377 0.8621 0.8621 4.5482 4.5482 5.6421 5.6421 9.2979 9.2979 11.3005 11.3005 13.3454 13.3454 13.4995 13.4995 k = 0.5833-0.0481 0.4763 ( 2589 PWs) bands (ev): -14.2400 -14.2399 -14.2084 -14.2084 -14.1648 -14.1648 -14.1182 -14.1182 -13.2497 -13.2497 -13.2012 -13.2012 -13.1408 -13.1407 -13.1084 -13.1083 -12.9943 -12.9943 -12.9444 -12.9444 0.0534 0.0534 0.8493 0.8493 4.5594 4.5594 5.5825 5.5825 9.4118 9.4118 11.3095 11.3095 13.2315 13.2315 13.3714 13.3714 k = 0.5764-0.0441 0.4876 ( 2591 PWs) bands (ev): -14.2400 -14.2400 -14.2085 -14.2084 -14.1649 -14.1648 -14.1180 -14.1180 -13.2500 -13.2499 -13.2006 -13.2006 -13.1406 -13.1405 -13.1092 -13.1091 -12.9947 -12.9947 -12.9439 -12.9439 0.0720 0.0720 0.8339 0.8340 4.5726 4.5726 5.5181 5.5181 9.5404 9.5404 11.3198 11.3198 13.1098 13.1098 13.2408 13.2408 k = 0.5694-0.0401 0.4990 ( 2589 PWs) bands (ev): -14.2400 -14.2400 -14.2085 -14.2085 -14.1649 -14.1649 -14.1178 -14.1178 -13.2502 -13.2502 -13.1999 -13.1999 -13.1403 -13.1402 -13.1101 -13.1100 -12.9950 -12.9950 -12.9434 -12.9434 0.0934 0.0934 0.8159 0.8159 4.5876 4.5876 5.4507 5.4507 9.6820 9.6820 11.3314 11.3314 12.9838 12.9838 13.1083 13.1083 k = 0.5625-0.0361 0.5103 ( 2585 PWs) bands (ev): -14.2401 -14.2400 -14.2086 -14.2085 -14.1650 -14.1649 -14.1177 -14.1176 -13.2504 -13.2504 -13.1992 -13.1992 -13.1400 -13.1399 -13.1111 -13.1110 -12.9954 -12.9954 -12.9429 -12.9429 0.1177 0.1177 0.7952 0.7952 4.6044 4.6044 5.3820 5.3820 9.8346 9.8346 11.3440 11.3440 12.8562 12.8562 12.9744 12.9744 k = 0.5556-0.0321 0.5217 ( 2586 PWs) bands (ev): -14.2401 -14.2401 -14.2086 -14.2086 -14.1650 -14.1650 -14.1175 -14.1175 -13.2506 -13.2506 -13.1984 -13.1984 -13.1396 -13.1396 -13.1121 -13.1121 -12.9957 -12.9957 -12.9423 -12.9423 0.1447 0.1447 0.7715 0.7715 4.6229 4.6230 5.3136 5.3136 9.9968 9.9968 11.3572 11.3572 12.7290 12.7290 12.8397 12.8397 k = 0.5486-0.0281 0.5330 ( 2586 PWs) bands (ev): -14.2401 -14.2401 -14.2087 -14.2086 -14.1651 -14.1650 -14.1173 -14.1173 -13.2509 -13.2509 -13.1977 -13.1977 -13.1392 -13.1391 -13.1132 -13.1132 -12.9960 -12.9960 -12.9418 -12.9418 0.1747 0.1747 0.7448 0.7448 4.6430 4.6430 5.2468 5.2468 10.1666 10.1666 11.3708 11.3709 12.6039 12.6039 12.7050 12.7050 k = 0.5417-0.0241 0.5443 ( 2593 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2086 -14.1652 -14.1651 -14.1171 -14.1171 -13.2511 -13.2511 -13.1970 -13.1970 -13.1387 -13.1387 -13.1144 -13.1143 -12.9963 -12.9963 -12.9414 -12.9414 0.2074 0.2074 0.7151 0.7151 4.6644 4.6644 5.1829 5.1829 10.3424 10.3424 11.3843 11.3843 12.4824 12.4824 12.5713 12.5713 k = 0.5347-0.0200 0.5557 ( 2591 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2087 -14.1652 -14.1652 -14.1170 -14.1170 -13.2513 -13.2513 -13.1964 -13.1964 -13.1383 -13.1382 -13.1155 -13.1154 -12.9965 -12.9965 -12.9410 -12.9410 0.2429 0.2429 0.6822 0.6822 4.6868 4.6868 5.1232 5.1232 10.5218 10.5218 11.3971 11.3971 12.3660 12.3660 12.4398 12.4398 k = 0.5278-0.0160 0.5670 ( 2585 PWs) bands (ev): -14.2402 -14.2402 -14.2087 -14.2087 -14.1653 -14.1652 -14.1168 -14.1168 -13.2514 -13.2514 -13.1958 -13.1958 -13.1378 -13.1377 -13.1165 -13.1165 -12.9967 -12.9967 -12.9406 -12.9406 0.2811 0.2811 0.6461 0.6461 4.7096 4.7096 5.0688 5.0688 10.7013 10.7013 11.4089 11.4089 12.2564 12.2564 12.3127 12.3127 k = 0.5208-0.0120 0.5784 ( 2592 PWs) bands (ev): -14.2403 -14.2403 -14.2087 -14.2087 -14.1653 -14.1653 -14.1167 -14.1167 -13.2515 -13.2515 -13.1954 -13.1953 -13.1373 -13.1372 -13.1175 -13.1174 -12.9969 -12.9969 -12.9403 -12.9403 0.3220 0.3220 0.6070 0.6070 4.7317 4.7317 5.0215 5.0215 10.8746 10.8746 11.4203 11.4203 12.1545 12.1545 12.1949 12.1949 k = 0.5139-0.0080 0.5897 ( 2592 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1166 -13.2516 -13.2516 -13.1950 -13.1950 -13.1369 -13.1368 -13.1183 -13.1182 -12.9970 -12.9970 -12.9401 -12.9401 0.3651 0.3651 0.5650 0.5650 4.7515 4.7515 4.9834 4.9834 11.0276 11.0276 11.4356 11.4356 12.0597 12.0597 12.0967 12.0967 k = 0.5069-0.0040 0.6010 ( 2584 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1166 -13.2517 -13.2517 -13.1948 -13.1948 -13.1366 -13.1365 -13.1188 -13.1187 -12.9971 -12.9971 -12.9399 -12.9399 0.4091 0.4091 0.5217 0.5217 4.7657 4.7657 4.9580 4.9581 11.1326 11.1327 11.4625 11.4625 11.9842 11.9842 12.0255 12.0255 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1165 -13.2517 -13.2517 -13.1947 -13.1947 -13.1365 -13.1364 -13.1190 -13.1189 -12.9971 -12.9971 -12.9399 -12.9399 0.4391 0.4391 0.4918 0.4919 4.7708 4.7708 4.9492 4.9492 11.1660 11.1660 11.4841 11.4841 11.9634 11.9634 11.9865 11.9865 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -14.2403 -14.2403 -14.2088 -14.2087 -14.1654 -14.1653 -14.1166 -14.1165 -13.2517 -13.2517 -13.1947 -13.1947 -13.1365 -13.1364 -13.1190 -13.1189 -12.9971 -12.9971 -12.9399 -12.9399 0.4391 0.4391 0.4918 0.4919 4.7708 4.7708 4.9492 4.9492 11.1660 11.1660 11.4841 11.4841 11.9634 11.9634 11.9865 11.9865 k = 0.5000 0.0082 0.6007 ( 2586 PWs) bands (ev): -14.2403 -14.2403 -14.2087 -14.2086 -14.1654 -14.1654 -14.1166 -14.1165 -13.2517 -13.2517 -13.1948 -13.1948 -13.1367 -13.1367 -13.1186 -13.1185 -12.9971 -12.9971 -12.9399 -12.9399 0.3865 0.3865 0.5445 0.5445 4.7594 4.7594 4.9648 4.9648 11.1461 11.1461 11.4881 11.4881 11.9298 11.9298 12.0406 12.0406 k = 0.5000 0.0165 0.5890 ( 2588 PWs) bands (ev): -14.2404 -14.2404 -14.2086 -14.2085 -14.1655 -14.1655 -14.1165 -14.1165 -13.2517 -13.2517 -13.1949 -13.1949 -13.1375 -13.1375 -13.1176 -13.1175 -12.9971 -12.9971 -12.9401 -12.9401 0.3146 0.3146 0.6167 0.6167 4.7334 4.7334 5.0033 5.0033 11.0949 11.0949 11.4885 11.4885 11.9179 11.9179 12.1168 12.1168 k = 0.5000 0.0247 0.5774 ( 2590 PWs) bands (ev): -14.2405 -14.2404 -14.2084 -14.2083 -14.1657 -14.1657 -14.1165 -14.1165 -13.2517 -13.2517 -13.1952 -13.1952 -13.1387 -13.1386 -13.1160 -13.1159 -12.9971 -12.9971 -12.9403 -12.9403 0.2419 0.2419 0.6897 0.6897 4.7035 4.7035 5.0542 5.0542 11.0261 11.0261 11.4696 11.4696 11.9436 11.9436 12.2011 12.2011 k = 0.5000 0.0330 0.5657 ( 2584 PWs) bands (ev): -14.2406 -14.2406 -14.2081 -14.2080 -14.1660 -14.1659 -14.1165 -14.1164 -13.2516 -13.2516 -13.1956 -13.1956 -13.1400 -13.1400 -13.1140 -13.1139 -12.9971 -12.9971 -12.9406 -12.9406 0.1697 0.1697 0.7622 0.7622 4.6751 4.6751 5.1122 5.1122 10.9484 10.9484 11.4311 11.4311 12.0009 12.0009 12.2908 12.2908 k = 0.5000 0.0412 0.5541 ( 2582 PWs) bands (ev): -14.2407 -14.2407 -14.2078 -14.2077 -14.1663 -14.1662 -14.1164 -14.1164 -13.2516 -13.2516 -13.1961 -13.1961 -13.1415 -13.1415 -13.1117 -13.1116 -12.9972 -12.9971 -12.9410 -12.9410 0.0984 0.0984 0.8337 0.8337 4.6505 4.6505 5.1748 5.1748 10.8663 10.8663 11.3809 11.3809 12.0788 12.0788 12.3839 12.3839 k = 0.5000 0.0495 0.5424 ( 2586 PWs) bands (ev): -14.2409 -14.2409 -14.2073 -14.2073 -14.1667 -14.1666 -14.1163 -14.1163 -13.2515 -13.2515 -13.1967 -13.1967 -13.1430 -13.1430 -13.1092 -13.1092 -12.9972 -12.9972 -12.9414 -12.9414 0.0282 0.0282 0.9036 0.9036 4.6311 4.6311 5.2410 5.2410 10.7820 10.7820 11.3258 11.3258 12.1690 12.1690 12.4793 12.4793 k = 0.5000 0.0577 0.5307 ( 2584 PWs) bands (ev): -14.2410 -14.2410 -14.2068 -14.2068 -14.1671 -14.1670 -14.1163 -14.1163 -13.2514 -13.2514 -13.1974 -13.1974 -13.1446 -13.1445 -13.1065 -13.1065 -12.9972 -12.9972 -12.9420 -12.9420 -0.0406 -0.0406 0.9715 0.9715 4.6176 4.6176 5.3099 5.3099 10.6967 10.6967 11.2694 11.2694 12.2668 12.2668 12.5757 12.5757 k = 0.5000 0.0660 0.5191 ( 2588 PWs) bands (ev): -14.2412 -14.2412 -14.2063 -14.2062 -14.1676 -14.1675 -14.1162 -14.1162 -13.2513 -13.2513 -13.1982 -13.1982 -13.1461 -13.1460 -13.1037 -13.1037 -12.9973 -12.9972 -12.9427 -12.9427 -0.1078 -0.1078 1.0370 1.0370 4.6109 4.6109 5.3810 5.3810 10.6109 10.6109 11.2142 11.2142 12.3691 12.3691 12.6717 12.6717 k = 0.5000 0.0742 0.5074 ( 2582 PWs) bands (ev): -14.2414 -14.2414 -14.2057 -14.2057 -14.1681 -14.1680 -14.1162 -14.1162 -13.2512 -13.2512 -13.1991 -13.1991 -13.1475 -13.1475 -13.1008 -13.1007 -12.9973 -12.9973 -12.9435 -12.9435 -0.1734 -0.1734 1.0997 1.0997 4.6113 4.6113 5.4539 5.4539 10.5249 10.5249 11.1612 11.1612 12.4739 12.4739 12.7658 12.7658 k = 0.5000 0.0825 0.4957 ( 2584 PWs) bands (ev): -14.2416 -14.2416 -14.2051 -14.2050 -14.1686 -14.1686 -14.1162 -14.1161 -13.2511 -13.2511 -13.2001 -13.2000 -13.1489 -13.1489 -13.0977 -13.0977 -12.9973 -12.9973 -12.9443 -12.9443 -0.2373 -0.2373 1.1592 1.1592 4.6194 4.6194 5.5281 5.5281 10.4389 10.4389 11.1113 11.1113 12.5791 12.5791 12.8559 12.8559 k = 0.5000 0.0907 0.4841 ( 2584 PWs) bands (ev): -14.2418 -14.2418 -14.2044 -14.2044 -14.1692 -14.1691 -14.1162 -14.1161 -13.2510 -13.2510 -13.2011 -13.2011 -13.1502 -13.1502 -13.0945 -13.0945 -12.9974 -12.9974 -12.9453 -12.9453 -0.2992 -0.2992 1.2152 1.2152 4.6356 4.6356 5.6032 5.6032 10.3527 10.3527 11.0651 11.0651 12.6816 12.6816 12.9401 12.9401 k = 0.5000 0.0990 0.4724 ( 2582 PWs) bands (ev): -14.2421 -14.2420 -14.2037 -14.2037 -14.1698 -14.1697 -14.1162 -14.1162 -13.2508 -13.2508 -13.2022 -13.2022 -13.1515 -13.1515 -13.0913 -13.0913 -12.9974 -12.9974 -12.9464 -12.9464 -0.3590 -0.3590 1.2674 1.2674 4.6601 4.6601 5.6789 5.6789 10.2664 10.2664 11.0230 11.0230 12.7753 12.7753 13.0172 13.0172 k = 0.5000 0.1072 0.4607 ( 2586 PWs) bands (ev): -14.2422 -14.2422 -14.2030 -14.2030 -14.1703 -14.1703 -14.1162 -14.1162 -13.2507 -13.2507 -13.2034 -13.2034 -13.1527 -13.1527 -13.0879 -13.0879 -12.9975 -12.9975 -12.9475 -12.9475 -0.4168 -0.4168 1.3156 1.3156 4.6931 4.6931 5.7548 5.7548 10.1795 10.1795 10.9852 10.9852 12.8480 12.8480 13.0911 13.0911 k = 0.5000 0.1155 0.4491 ( 2590 PWs) bands (ev): -14.2424 -14.2424 -14.2023 -14.2023 -14.1709 -14.1709 -14.1163 -14.1163 -13.2505 -13.2505 -13.2046 -13.2046 -13.1539 -13.1539 -13.0845 -13.0845 -12.9975 -12.9975 -12.9488 -12.9488 -0.4725 -0.4725 1.3597 1.3597 4.7348 4.7348 5.8305 5.8305 10.0920 10.0920 10.9521 10.9521 12.8806 12.8806 13.1717 13.1717 k = 0.5000 0.1237 0.4374 ( 2592 PWs) bands (ev): -14.2426 -14.2426 -14.2016 -14.2015 -14.1715 -14.1714 -14.1164 -14.1164 -13.2503 -13.2503 -13.2059 -13.2059 -13.1550 -13.1550 -13.0810 -13.0810 -12.9976 -12.9976 -12.9502 -12.9502 -0.5258 -0.5258 1.3994 1.3994 4.7852 4.7852 5.9058 5.9058 10.0035 10.0035 10.9239 10.9239 12.8612 12.8612 13.2651 13.2651 k = 0.5000 0.1320 0.4257 ( 2590 PWs) bands (ev): -14.2428 -14.2428 -14.2009 -14.2008 -14.1720 -14.1720 -14.1165 -14.1165 -13.2501 -13.2501 -13.2072 -13.2072 -13.1560 -13.1560 -13.0775 -13.0775 -12.9976 -12.9976 -12.9517 -12.9517 -0.5769 -0.5769 1.4350 1.4350 4.8443 4.8443 5.9801 5.9801 9.9135 9.9135 10.9006 10.9006 12.7948 12.7948 13.3678 13.3678 k = 0.5000 0.1402 0.4141 ( 2592 PWs) bands (ev): -14.2429 -14.2429 -14.2002 -14.2002 -14.1725 -14.1725 -14.1167 -14.1167 -13.2499 -13.2499 -13.2085 -13.2085 -13.1569 -13.1569 -13.0739 -13.0739 -12.9977 -12.9977 -12.9533 -12.9533 -0.6256 -0.6256 1.4663 1.4663 4.9118 4.9118 6.0532 6.0532 9.8217 9.8217 10.8825 10.8825 12.6937 12.6937 13.4743 13.4743 k = 0.5000 0.1485 0.4024 ( 2594 PWs) bands (ev): -14.2431 -14.2430 -14.1996 -14.1995 -14.1730 -14.1730 -14.1169 -14.1168 -13.2497 -13.2497 -13.2099 -13.2099 -13.1578 -13.1578 -13.0702 -13.0702 -12.9977 -12.9977 -12.9551 -12.9551 -0.6719 -0.6719 1.4937 1.4937 4.9875 4.9875 6.1248 6.1248 9.7275 9.7275 10.8696 10.8696 12.5707 12.5707 13.5805 13.5805 k = 0.5000 0.1567 0.3908 ( 2594 PWs) bands (ev): -14.2432 -14.2432 -14.1989 -14.1989 -14.1734 -14.1734 -14.1171 -14.1171 -13.2495 -13.2495 -13.2112 -13.2112 -13.1587 -13.1587 -13.0665 -13.0665 -12.9978 -12.9978 -12.9569 -12.9569 -0.7158 -0.7158 1.5173 1.5173 5.0710 5.0710 6.1945 6.1945 9.6305 9.6305 10.8619 10.8619 12.4360 12.4360 13.6832 13.6832 k = 0.5000 0.1650 0.3791 ( 2598 PWs) bands (ev): -14.2433 -14.2433 -14.1984 -14.1983 -14.1738 -14.1737 -14.1173 -14.1173 -13.2492 -13.2492 -13.2125 -13.2125 -13.1594 -13.1594 -13.0628 -13.0627 -12.9978 -12.9978 -12.9589 -12.9589 -0.7571 -0.7571 1.5374 1.5374 5.1618 5.1618 6.2619 6.2619 9.5303 9.5303 10.8594 10.8594 12.2969 12.2969 13.7791 13.7791 k = 0.5000 0.1732 0.3674 ( 2592 PWs) bands (ev): -14.2433 -14.2433 -14.1978 -14.1978 -14.1741 -14.1741 -14.1176 -14.1176 -13.2490 -13.2490 -13.2138 -13.2138 -13.1602 -13.1602 -13.0590 -13.0590 -12.9979 -12.9979 -12.9610 -12.9610 -0.7959 -0.7959 1.5543 1.5543 5.2595 5.2595 6.3269 6.3269 9.4263 9.4263 10.8620 10.8620 12.1583 12.1583 13.8644 13.8644 k = 0.5000 0.1815 0.3558 ( 2590 PWs) bands (ev): -14.2434 -14.2434 -14.1973 -14.1973 -14.1744 -14.1743 -14.1179 -14.1179 -13.2487 -13.2487 -13.2151 -13.2151 -13.1608 -13.1608 -13.0552 -13.0552 -12.9979 -12.9979 -12.9632 -12.9632 -0.8322 -0.8322 1.5683 1.5683 5.3634 5.3634 6.3891 6.3891 9.3182 9.3182 10.8695 10.8695 12.0240 12.0240 13.9348 13.9348 k = 0.5000 0.1897 0.3441 ( 2584 PWs) bands (ev): -14.2435 -14.2435 -14.1969 -14.1969 -14.1745 -14.1745 -14.1182 -14.1182 -13.2484 -13.2484 -13.2164 -13.2164 -13.1615 -13.1615 -13.0513 -13.0513 -12.9980 -12.9980 -12.9655 -12.9655 -0.8659 -0.8659 1.5797 1.5797 5.4728 5.4728 6.4484 6.4484 9.2058 9.2058 10.8816 10.8816 11.8964 11.8964 13.9859 13.9859 k = 0.5000 0.1979 0.3324 ( 2576 PWs) bands (ev): -14.2435 -14.2435 -14.1966 -14.1965 -14.1747 -14.1746 -14.1186 -14.1186 -13.2482 -13.2482 -13.2176 -13.2176 -13.1620 -13.1620 -13.0475 -13.0475 -12.9980 -12.9980 -12.9679 -12.9679 -0.8969 -0.8969 1.5890 1.5890 5.5869 5.5869 6.5046 6.5046 9.0890 9.0890 10.8978 10.8978 11.7774 11.7774 14.0136 14.0136 k = 0.5000 0.2062 0.3208 ( 2580 PWs) bands (ev): -14.2435 -14.2435 -14.1963 -14.1962 -14.1747 -14.1747 -14.1189 -14.1189 -13.2479 -13.2479 -13.2187 -13.2187 -13.1625 -13.1625 -13.0437 -13.0437 -12.9981 -12.9981 -12.9703 -12.9703 -0.9253 -0.9253 1.5963 1.5963 5.7047 5.7047 6.5577 6.5577 8.9680 8.9680 10.9174 10.9174 11.6684 11.6684 14.0163 14.0163 k = 0.5000 0.2144 0.3091 ( 2580 PWs) bands (ev): -14.2435 -14.2435 -14.1960 -14.1960 -14.1747 -14.1747 -14.1192 -14.1192 -13.2476 -13.2476 -13.2198 -13.2198 -13.1630 -13.1630 -13.0399 -13.0399 -12.9981 -12.9981 -12.9729 -12.9729 -0.9511 -0.9511 1.6020 1.6020 5.8250 5.8250 6.6079 6.6079 8.8432 8.8432 10.9396 10.9396 11.5703 11.5703 13.9954 13.9954 k = 0.5000 0.2227 0.2974 ( 2582 PWs) bands (ev): -14.2436 -14.2436 -14.1959 -14.1958 -14.1747 -14.1746 -14.1196 -14.1196 -13.2473 -13.2473 -13.2208 -13.2208 -13.1634 -13.1634 -13.0362 -13.0362 -12.9982 -12.9982 -12.9756 -12.9756 -0.9742 -0.9742 1.6063 1.6063 5.9464 5.9464 6.6555 6.6555 8.7152 8.7152 10.9632 10.9632 11.4841 11.4841 13.9555 13.9555 k = 0.5000 0.2309 0.2858 ( 2578 PWs) bands (ev): -14.2436 -14.2436 -14.1957 -14.1957 -14.1746 -14.1745 -14.1199 -14.1199 -13.2471 -13.2471 -13.2217 -13.2217 -13.1638 -13.1638 -13.0325 -13.0325 -12.9982 -12.9982 -12.9783 -12.9783 -0.9946 -0.9946 1.6096 1.6096 6.0668 6.0668 6.7010 6.7010 8.5853 8.5853 10.9868 10.9868 11.4105 11.4105 13.9028 13.9028 k = 0.5000 0.2392 0.2741 ( 2576 PWs) bands (ev): -14.2436 -14.2436 -14.1956 -14.1956 -14.1745 -14.1744 -14.1202 -14.1202 -13.2468 -13.2468 -13.2225 -13.2225 -13.1641 -13.1641 -13.0288 -13.0288 -12.9983 -12.9983 -12.9810 -12.9810 -1.0123 -1.0123 1.6120 1.6120 6.1834 6.1834 6.7458 6.7458 8.4549 8.4549 11.0083 11.0083 11.3502 11.3502 13.8437 13.8437 k = 0.5000 0.2474 0.2624 ( 2574 PWs) bands (ev): -14.2435 -14.2435 -14.1956 -14.1955 -14.1744 -14.1743 -14.1204 -14.1204 -13.2466 -13.2466 -13.2232 -13.2232 -13.1644 -13.1644 -13.0254 -13.0254 -12.9983 -12.9983 -12.9838 -12.9838 -1.0273 -1.0273 1.6137 1.6137 6.2923 6.2923 6.7913 6.7913 8.3265 8.3265 11.0255 11.0255 11.3043 11.3043 13.7839 13.7839 k = 0.5000 0.2557 0.2508 ( 2576 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1743 -14.1742 -14.1206 -14.1206 -13.2464 -13.2464 -13.2238 -13.2238 -13.1646 -13.1646 -13.0221 -13.0221 -12.9984 -12.9984 -12.9864 -12.9864 -1.0396 -1.0396 1.6148 1.6148 6.3882 6.3882 6.8395 6.8395 8.2033 8.2033 11.0363 11.0363 11.2731 11.2731 13.7284 13.7284 k = 0.5000 0.2639 0.2391 ( 2578 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1742 -14.1741 -14.1208 -14.1208 -13.2463 -13.2463 -13.2243 -13.2243 -13.1648 -13.1648 -13.0190 -13.0190 -12.9985 -12.9985 -12.9889 -12.9889 -1.0491 -1.0491 1.6156 1.6156 6.4657 6.4657 6.8909 6.8909 8.0904 8.0904 11.0403 11.0403 11.2556 11.2556 13.6811 13.6811 k = 0.5000 0.2722 0.2275 ( 2578 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1741 -14.1741 -14.1210 -14.1210 -13.2462 -13.2462 -13.2246 -13.2246 -13.1649 -13.1649 -13.0165 -13.0165 -12.9986 -12.9986 -12.9909 -12.9909 -1.0560 -1.0560 1.6161 1.6161 6.5210 6.5210 6.9416 6.9416 7.9958 7.9958 11.0394 11.0394 11.2481 11.2481 13.6451 13.6451 k = 0.5000 0.2804 0.2158 ( 2584 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1210 -14.1210 -13.2461 -13.2461 -13.2248 -13.2248 -13.1650 -13.1650 -13.0147 -13.0147 -12.9988 -12.9988 -12.9924 -12.9924 -1.0601 -1.0601 1.6164 1.6164 6.5533 6.5533 6.9814 6.9814 7.9305 7.9306 11.0371 11.0371 11.2459 11.2459 13.6225 13.6225 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1211 -14.1211 -13.2461 -13.2461 -13.2249 -13.2249 -13.1650 -13.1650 -13.0140 -13.0140 -12.9989 -12.9989 -12.9929 -12.9929 -1.0614 -1.0614 1.6164 1.6164 6.5638 6.5638 6.9968 6.9968 7.9069 7.9069 11.0360 11.0360 11.2456 11.2456 13.6149 13.6149 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1211 -14.1211 -13.2461 -13.2461 -13.2249 -13.2249 -13.1650 -13.1650 -13.0140 -13.0140 -12.9989 -12.9989 -12.9929 -12.9929 -1.0614 -1.0614 1.6164 1.6164 6.5638 6.5638 6.9968 6.9968 7.9069 7.9069 11.0360 11.0360 11.2456 11.2456 13.6149 13.6149 k = 0.4958 0.2863 0.2177 ( 2584 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1740 -14.1740 -14.1210 -14.1210 -13.2461 -13.2461 -13.2248 -13.2248 -13.1650 -13.1650 -13.0147 -13.0147 -12.9988 -12.9988 -12.9924 -12.9924 -1.0600 -1.0600 1.6164 1.6164 6.5531 6.5531 6.9811 6.9811 7.9310 7.9310 11.0371 11.0371 11.2459 11.2459 13.6227 13.6227 k = 0.4917 0.2839 0.2313 ( 2574 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1741 -14.1741 -14.1210 -14.1210 -13.2462 -13.2462 -13.2246 -13.2246 -13.1649 -13.1649 -13.0165 -13.0165 -12.9986 -12.9986 -12.9909 -12.9909 -1.0558 -1.0558 1.6161 1.6161 6.5201 6.5201 6.9407 6.9407 7.9975 7.9975 11.0395 11.0395 11.2481 11.2481 13.6457 13.6457 k = 0.4875 0.2815 0.2449 ( 2572 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1742 -14.1741 -14.1208 -14.1208 -13.2463 -13.2463 -13.2242 -13.2242 -13.1648 -13.1648 -13.0191 -13.0191 -12.9985 -12.9985 -12.9888 -12.9888 -1.0489 -1.0489 1.6156 1.6156 6.4636 6.4636 6.8894 6.8894 8.0936 8.0936 11.0404 11.0404 11.2558 11.2558 13.6824 13.6824 k = 0.4833 0.2791 0.2586 ( 2573 PWs) bands (ev): -14.2435 -14.2435 -14.1955 -14.1955 -14.1743 -14.1742 -14.1206 -14.1206 -13.2464 -13.2464 -13.2238 -13.2238 -13.1646 -13.1646 -13.0222 -13.0222 -12.9984 -12.9984 -12.9863 -12.9863 -1.0391 -1.0391 1.6148 1.6148 6.3843 6.3843 6.8380 6.8380 8.2079 8.2079 11.0371 11.0371 11.2732 11.2732 13.7305 13.7305 k = 0.4792 0.2766 0.2722 ( 2574 PWs) bands (ev): -14.2435 -14.2435 -14.1956 -14.1955 -14.1744 -14.1743 -14.1204 -14.1204 -13.2466 -13.2466 -13.2232 -13.2232 -13.1644 -13.1644 -13.0255 -13.0255 -12.9983 -12.9983 -12.9836 -12.9836 -1.0266 -1.0266 1.6136 1.6136 6.2861 6.2861 6.7904 6.7904 8.3319 8.3319 11.0282 11.0282 11.3033 11.3033 13.7868 13.7868 k = 0.4750 0.2742 0.2858 ( 2572 PWs) bands (ev): -14.2436 -14.2436 -14.1956 -14.1956 -14.1745 -14.1745 -14.1201 -14.1201 -13.2469 -13.2469 -13.2224 -13.2224 -13.1641 -13.1641 -13.0291 -13.0291 -12.9982 -12.9982 -12.9809 -12.9809 -1.0113 -1.0113 1.6118 1.6118 6.1746 6.1746 6.7464 6.7464 8.4599 8.4599 11.0155 11.0155 11.3466 11.3466 13.8468 13.8469 k = 0.4708 0.2718 0.2994 ( 2575 PWs) bands (ev): -14.2436 -14.2436 -14.1957 -14.1957 -14.1746 -14.1745 -14.1199 -14.1199 -13.2471 -13.2471 -13.2216 -13.2216 -13.1638 -13.1638 -13.0327 -13.0327 -12.9982 -12.9982 -12.9781 -12.9781 -0.9932 -0.9932 1.6094 1.6094 6.0550 6.0550 6.7042 6.7042 8.5878 8.5878 11.0023 11.0023 11.4019 11.4019 13.9053 13.9053 k = 0.4667 0.2694 0.3130 ( 2579 PWs) bands (ev): -14.2436 -14.2436 -14.1959 -14.1958 -14.1747 -14.1746 -14.1195 -14.1195 -13.2474 -13.2474 -13.2207 -13.2207 -13.1634 -13.1634 -13.0365 -13.0365 -12.9981 -12.9981 -12.9754 -12.9754 -0.9724 -0.9724 1.6060 1.6060 5.9312 5.9312 6.6625 6.6625 8.7120 8.7120 10.9925 10.9925 11.4677 11.4677 13.9551 13.9551 k = 0.4625 0.2670 0.3266 ( 2581 PWs) bands (ev): -14.2435 -14.2435 -14.1961 -14.1960 -14.1747 -14.1747 -14.1192 -14.1192 -13.2476 -13.2476 -13.2197 -13.2197 -13.1630 -13.1630 -13.0403 -13.0403 -12.9981 -12.9981 -12.9727 -12.9727 -0.9488 -0.9488 1.6015 1.6015 5.8061 5.8061 6.6206 6.6206 8.8293 8.8293 10.9898 10.9898 11.5429 11.5429 13.9884 13.9884 k = 0.4583 0.2646 0.3402 ( 2587 PWs) bands (ev): -14.2435 -14.2435 -14.1963 -14.1963 -14.1747 -14.1747 -14.1189 -14.1189 -13.2479 -13.2479 -13.2186 -13.2186 -13.1625 -13.1625 -13.0441 -13.0441 -12.9980 -12.9980 -12.9701 -12.9701 -0.9225 -0.9225 1.5955 1.5955 5.6815 5.6816 6.5779 6.5779 8.9367 8.9367 10.9978 10.9978 11.6265 11.6265 13.9969 13.9969 k = 0.4542 0.2622 0.3538 ( 2589 PWs) bands (ev): -14.2435 -14.2435 -14.1966 -14.1965 -14.1747 -14.1746 -14.1185 -14.1185 -13.2482 -13.2482 -13.2175 -13.2175 -13.1620 -13.1619 -13.0480 -13.0480 -12.9979 -12.9979 -12.9677 -12.9677 -0.8936 -0.8936 1.5879 1.5879 5.5592 5.5592 6.5343 6.5343 9.0314 9.0314 11.0198 11.0198 11.7175 11.7175 13.9749 13.9749 k = 0.4500 0.2598 0.3674 ( 2591 PWs) bands (ev): -14.2435 -14.2435 -14.1970 -14.1969 -14.1745 -14.1745 -14.1182 -14.1182 -13.2484 -13.2484 -13.2163 -13.2163 -13.1614 -13.1614 -13.0518 -13.0518 -12.9978 -12.9978 -12.9653 -12.9653 -0.8619 -0.8619 1.5782 1.5782 5.4401 5.4401 6.4901 6.4901 9.1113 9.1113 11.0582 11.0582 11.8152 11.8152 13.9210 13.9210 k = 0.4458 0.2574 0.3810 ( 2585 PWs) bands (ev): -14.2434 -14.2434 -14.1974 -14.1973 -14.1743 -14.1743 -14.1179 -14.1179 -13.2487 -13.2487 -13.2151 -13.2151 -13.1607 -13.1607 -13.0557 -13.0557 -12.9977 -12.9977 -12.9630 -12.9630 -0.8276 -0.8276 1.5661 1.5661 5.3253 5.3253 6.4452 6.4452 9.1748 9.1748 11.1148 11.1148 11.9190 11.9190 13.8392 13.8392 k = 0.4417 0.2550 0.3946 ( 2583 PWs) bands (ev): -14.2433 -14.2433 -14.1978 -14.1978 -14.1741 -14.1740 -14.1176 -14.1176 -13.2489 -13.2489 -13.2138 -13.2138 -13.1600 -13.1600 -13.0595 -13.0595 -12.9976 -12.9976 -12.9609 -12.9609 -0.7907 -0.7907 1.5514 1.5514 5.2157 5.2157 6.4000 6.4000 9.2217 9.2217 11.1897 11.1897 12.0281 12.0281 13.7359 13.7359 k = 0.4375 0.2526 0.4082 ( 2587 PWs) bands (ev): -14.2432 -14.2432 -14.1984 -14.1983 -14.1738 -14.1737 -14.1173 -14.1173 -13.2492 -13.2492 -13.2126 -13.2126 -13.1592 -13.1592 -13.0633 -13.0633 -12.9975 -12.9975 -12.9589 -12.9589 -0.7513 -0.7513 1.5335 1.5335 5.1121 5.1121 6.3546 6.3546 9.2527 9.2527 11.2821 11.2821 12.1418 12.1418 13.6177 13.6177 k = 0.4333 0.2502 0.4219 ( 2586 PWs) bands (ev): -14.2431 -14.2431 -14.1989 -14.1989 -14.1734 -14.1733 -14.1171 -14.1171 -13.2494 -13.2494 -13.2113 -13.2113 -13.1584 -13.1584 -13.0671 -13.0671 -12.9973 -12.9973 -12.9571 -12.9571 -0.7094 -0.7094 1.5123 1.5123 5.0150 5.0150 6.3093 6.3093 9.2697 9.2697 11.3897 11.3897 12.2594 12.2594 13.4908 13.4908 k = 0.4292 0.2478 0.4355 ( 2586 PWs) bands (ev): -14.2430 -14.2430 -14.1996 -14.1995 -14.1730 -14.1729 -14.1169 -14.1169 -13.2496 -13.2495 -13.2101 -13.2101 -13.1575 -13.1575 -13.0708 -13.0708 -12.9971 -12.9971 -12.9553 -12.9553 -0.6650 -0.6650 1.4872 1.4872 4.9252 4.9252 6.2643 6.2643 9.2748 9.2748 11.5092 11.5092 12.3798 12.3798 13.3602 13.3602 k = 0.4250 0.2454 0.4491 ( 2587 PWs) bands (ev): -14.2429 -14.2429 -14.2002 -14.2002 -14.1725 -14.1724 -14.1168 -14.1168 -13.2497 -13.2497 -13.2089 -13.2089 -13.1565 -13.1565 -13.0745 -13.0744 -12.9969 -12.9969 -12.9537 -12.9537 -0.6183 -0.6183 1.4582 1.4582 4.8431 4.8431 6.2200 6.2200 9.2705 9.2705 11.6367 11.6367 12.5017 12.5017 13.2315 13.2315 k = 0.4208 0.2430 0.4627 ( 2584 PWs) bands (ev): -14.2427 -14.2427 -14.2009 -14.2008 -14.1720 -14.1719 -14.1167 -14.1167 -13.2498 -13.2498 -13.2078 -13.2078 -13.1554 -13.1554 -13.0780 -13.0780 -12.9967 -12.9967 -12.9523 -12.9523 -0.5693 -0.5693 1.4250 1.4250 4.7691 4.7691 6.1764 6.1764 9.2589 9.2589 11.7665 11.7665 12.6218 12.6218 13.1121 13.1121 k = 0.4167 0.2406 0.4763 ( 2592 PWs) bands (ev): -14.2425 -14.2425 -14.2016 -14.2015 -14.1714 -14.1713 -14.1166 -14.1166 -13.2499 -13.2499 -13.2068 -13.2067 -13.1543 -13.1543 -13.0815 -13.0815 -12.9965 -12.9965 -12.9510 -12.9510 -0.5183 -0.5183 1.3874 1.3874 4.7038 4.7038 6.1338 6.1338 9.2419 9.2419 11.8904 11.8904 12.7305 12.7306 13.0187 13.0187 k = 0.4125 0.2382 0.4899 ( 2588 PWs) bands (ev): -14.2423 -14.2423 -14.2023 -14.2022 -14.1708 -14.1707 -14.1166 -14.1166 -13.2500 -13.2500 -13.2058 -13.2058 -13.1531 -13.1531 -13.0849 -13.0849 -12.9962 -12.9962 -12.9499 -12.9499 -0.4654 -0.4654 1.3456 1.3456 4.6472 4.6472 6.0925 6.0925 9.2213 9.2213 11.9941 11.9941 12.7922 12.7922 12.9994 12.9994 k = 0.4083 0.2358 0.5035 ( 2588 PWs) bands (ev): -14.2421 -14.2421 -14.2030 -14.2029 -14.1701 -14.1701 -14.1167 -14.1167 -13.2501 -13.2500 -13.2050 -13.2049 -13.1518 -13.1518 -13.0881 -13.0881 -12.9960 -12.9960 -12.9489 -12.9489 -0.4107 -0.4107 1.2997 1.2997 4.5995 4.5995 6.0525 6.0525 9.1982 9.1982 12.0550 12.0550 12.8020 12.8020 13.0795 13.0795 k = 0.4042 0.2333 0.5171 ( 2588 PWs) bands (ev): -14.2419 -14.2419 -14.2037 -14.2036 -14.1695 -14.1694 -14.1167 -14.1167 -13.2501 -13.2500 -13.2042 -13.2042 -13.1504 -13.1504 -13.0912 -13.0912 -12.9957 -12.9957 -12.9480 -12.9480 -0.3548 -0.3548 1.2501 1.2501 4.5609 4.5609 6.0140 6.0140 9.1739 9.1739 12.0532 12.0532 12.8422 12.8422 13.1944 13.1944 k = 0.4000 0.2309 0.5307 ( 2582 PWs) bands (ev): -14.2416 -14.2416 -14.2044 -14.2043 -14.1688 -14.1688 -14.1169 -14.1169 -13.2500 -13.2500 -13.2036 -13.2036 -13.1490 -13.1490 -13.0942 -13.0941 -12.9953 -12.9953 -12.9473 -12.9473 -0.2980 -0.2980 1.1972 1.1972 4.5310 4.5310 5.9772 5.9772 9.1490 9.1490 11.9935 11.9935 12.9332 12.9332 13.3161 13.3161 k = 0.3958 0.2285 0.5443 ( 2586 PWs) bands (ev): -14.2413 -14.2413 -14.2051 -14.2050 -14.1681 -14.1681 -14.1171 -14.1171 -13.2499 -13.2499 -13.2032 -13.2032 -13.1476 -13.1475 -13.0969 -13.0969 -12.9950 -12.9950 -12.9467 -12.9467 -0.2408 -0.2408 1.1421 1.1421 4.5099 4.5099 5.9422 5.9422 9.1243 9.1243 11.8980 11.8980 13.0566 13.0566 13.4375 13.4375 k = 0.3917 0.2261 0.5579 ( 2586 PWs) bands (ev): -14.2411 -14.2411 -14.2058 -14.2057 -14.1675 -14.1674 -14.1173 -14.1173 -13.2498 -13.2498 -13.2029 -13.2029 -13.1461 -13.1461 -13.0994 -13.0994 -12.9947 -12.9947 -12.9463 -12.9463 -0.1843 -0.1843 1.0858 1.0858 4.4972 4.4972 5.9092 5.9092 9.1003 9.1003 11.7840 11.7840 13.1938 13.1938 13.5555 13.5555 k = 0.3875 0.2237 0.5715 ( 2588 PWs) bands (ev): -14.2408 -14.2408 -14.2064 -14.2064 -14.1668 -14.1667 -14.1176 -14.1176 -13.2497 -13.2497 -13.2027 -13.2027 -13.1447 -13.1447 -13.1016 -13.1016 -12.9943 -12.9943 -12.9460 -12.9460 -0.1296 -0.1296 1.0298 1.0298 4.4925 4.4925 5.8782 5.8782 9.0774 9.0774 11.6612 11.6612 13.3315 13.3315 13.6678 13.6678 k = 0.3833 0.2213 0.5852 ( 2588 PWs) bands (ev): -14.2405 -14.2405 -14.2070 -14.2070 -14.1661 -14.1660 -14.1179 -14.1179 -13.2495 -13.2495 -13.2028 -13.2028 -13.1434 -13.1434 -13.1035 -13.1035 -12.9940 -12.9939 -12.9459 -12.9459 -0.0785 -0.0785 0.9765 0.9765 4.4954 4.4954 5.8494 5.8494 9.0560 9.0560 11.5345 11.5345 13.4595 13.4595 13.7723 13.7723 k = 0.3792 0.2189 0.5988 ( 2590 PWs) bands (ev): -14.2402 -14.2402 -14.2077 -14.2076 -14.1654 -14.1653 -14.1183 -14.1183 -13.2493 -13.2493 -13.2029 -13.2029 -13.1423 -13.1422 -13.1050 -13.1049 -12.9936 -12.9936 -12.9459 -12.9459 -0.0335 -0.0335 0.9288 0.9288 4.5056 4.5056 5.8228 5.8228 9.0362 9.0362 11.4067 11.4067 13.5689 13.5689 13.8669 13.8669 k = 0.3750 0.2165 0.6124 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.6250-0.0722 0.4082 ( 2586 PWs) bands (ev): -14.2399 -14.2399 -14.2083 -14.2082 -14.1647 -14.1646 -14.1187 -14.1187 -13.2490 -13.2490 -13.2032 -13.2032 -13.1414 -13.1413 -13.1060 -13.1059 -12.9932 -12.9932 -12.9460 -12.9460 0.0019 0.0019 0.8904 0.8904 4.5225 4.5225 5.7985 5.7985 9.0182 9.0182 11.2793 11.2793 13.6529 13.6529 13.9493 13.9493 k = 0.6181-0.0842 0.4082 ( 2592 PWs) bands (ev): -14.2393 -14.2393 -14.2092 -14.2092 -14.1635 -14.1635 -14.1194 -14.1194 -13.2486 -13.2486 -13.2040 -13.2040 -13.1400 -13.1400 -13.1072 -13.1071 -12.9926 -12.9926 -12.9464 -12.9464 0.0492 0.0492 0.8381 0.8381 4.5591 4.5591 5.7610 5.7610 8.9904 8.9904 11.0690 11.0690 13.7711 13.7711 14.0759 14.0759 k = 0.6111-0.0962 0.4082 ( 2592 PWs) bands (ev): -14.2388 -14.2388 -14.2102 -14.2102 -14.1623 -14.1623 -14.1202 -14.1202 -13.2480 -13.2480 -13.2049 -13.2049 -13.1387 -13.1386 -13.1083 -13.1082 -12.9919 -12.9919 -12.9469 -12.9469 0.0934 0.0934 0.7888 0.7888 4.6015 4.6015 5.7253 5.7253 8.9637 8.9637 10.8614 10.8614 13.8920 13.8920 14.2026 14.2026 k = 0.6042-0.1083 0.4082 ( 2592 PWs) bands (ev): -14.2382 -14.2382 -14.2112 -14.2112 -14.1611 -14.1611 -14.1211 -14.1211 -13.2474 -13.2474 -13.2059 -13.2059 -13.1372 -13.1372 -13.1093 -13.1092 -12.9910 -12.9910 -12.9475 -12.9475 0.1344 0.1344 0.7426 0.7426 4.6494 4.6494 5.6916 5.6916 8.9380 8.9380 10.6574 10.6574 14.0152 14.0152 14.3292 14.3292 k = 0.5972-0.1203 0.4082 ( 2592 PWs) bands (ev): -14.2375 -14.2375 -14.2122 -14.2122 -14.1598 -14.1598 -14.1220 -14.1220 -13.2468 -13.2468 -13.2072 -13.2072 -13.1358 -13.1357 -13.1102 -13.1101 -12.9901 -12.9901 -12.9483 -12.9483 0.1721 0.1721 0.6993 0.6993 4.7023 4.7023 5.6598 5.6598 8.9136 8.9136 10.4579 10.4579 14.1404 14.1404 14.4552 14.4552 k = 0.5903-0.1323 0.4082 ( 2594 PWs) bands (ev): -14.2368 -14.2368 -14.2132 -14.2132 -14.1585 -14.1585 -14.1230 -14.1230 -13.2461 -13.2461 -13.2085 -13.2085 -13.1343 -13.1343 -13.1110 -13.1110 -12.9891 -12.9891 -12.9492 -12.9492 0.2067 0.2067 0.6589 0.6589 4.7598 4.7598 5.6300 5.6300 8.8906 8.8906 10.2638 10.2638 14.2669 14.2669 14.5801 14.5801 k = 0.5833-0.1443 0.4082 ( 2586 PWs) bands (ev): -14.2361 -14.2361 -14.2142 -14.2142 -14.1572 -14.1572 -14.1241 -14.1241 -13.2453 -13.2453 -13.2100 -13.2100 -13.1329 -13.1328 -13.1118 -13.1117 -12.9881 -12.9880 -12.9503 -12.9503 0.2381 0.2381 0.6216 0.6216 4.8212 4.8212 5.6023 5.6023 8.8690 8.8690 10.0758 10.0758 14.3945 14.3945 14.7033 14.7033 k = 0.5764-0.1564 0.4082 ( 2588 PWs) bands (ev): -14.2354 -14.2354 -14.2152 -14.2152 -14.1559 -14.1559 -14.1252 -14.1252 -13.2444 -13.2444 -13.2115 -13.2115 -13.1314 -13.1314 -13.1125 -13.1125 -12.9869 -12.9869 -12.9514 -12.9514 0.2665 0.2665 0.5873 0.5873 4.8857 4.8857 5.5767 5.5767 8.8488 8.8488 9.8950 9.8950 14.5225 14.5225 14.8240 14.8240 k = 0.5694-0.1684 0.4082 ( 2588 PWs) bands (ev): -14.2346 -14.2346 -14.2162 -14.2162 -14.1545 -14.1545 -14.1264 -14.1264 -13.2434 -13.2434 -13.2131 -13.2131 -13.1300 -13.1300 -13.1132 -13.1131 -12.9856 -12.9856 -12.9527 -12.9527 0.2919 0.2919 0.5559 0.5559 4.9524 4.9524 5.5532 5.5532 8.8303 8.8303 9.7223 9.7223 14.6503 14.6503 14.9416 14.9416 k = 0.5625-0.1804 0.4082 ( 2570 PWs) bands (ev): -14.2338 -14.2338 -14.2172 -14.2172 -14.1532 -14.1531 -14.1276 -14.1276 -13.2424 -13.2424 -13.2148 -13.2148 -13.1287 -13.1286 -13.1138 -13.1137 -12.9842 -12.9842 -12.9540 -12.9540 0.3144 0.3144 0.5276 0.5276 5.0202 5.0202 5.5319 5.5319 8.8133 8.8133 9.5587 9.5587 14.7772 14.7772 15.0548 15.0548 k = 0.5556-0.1925 0.4082 ( 2570 PWs) bands (ev): -14.2330 -14.2330 -14.2182 -14.2182 -14.1518 -14.1517 -14.1289 -14.1289 -13.2413 -13.2413 -13.2165 -13.2165 -13.1274 -13.1273 -13.1144 -13.1143 -12.9828 -12.9828 -12.9555 -12.9555 0.3342 0.3342 0.5022 0.5022 5.0879 5.0879 5.5127 5.5127 8.7980 8.7980 9.4055 9.4055 14.9021 14.9021 15.1626 15.1626 k = 0.5486-0.2045 0.4082 ( 2566 PWs) bands (ev): -14.2322 -14.2322 -14.2192 -14.2192 -14.1504 -14.1503 -14.1302 -14.1302 -13.2402 -13.2402 -13.2183 -13.2183 -13.1262 -13.1261 -13.1150 -13.1149 -12.9813 -12.9813 -12.9570 -12.9570 0.3513 0.3513 0.4798 0.4798 5.1539 5.1539 5.4957 5.4957 8.7845 8.7845 9.2642 9.2642 15.0238 15.0238 15.2635 15.2635 k = 0.5417-0.2165 0.4082 ( 2562 PWs) bands (ev): -14.2314 -14.2313 -14.2202 -14.2202 -14.1489 -14.1489 -14.1316 -14.1316 -13.2389 -13.2389 -13.2200 -13.2200 -13.1250 -13.1249 -13.1156 -13.1155 -12.9797 -12.9797 -12.9586 -12.9586 0.3659 0.3659 0.4604 0.4604 5.2168 5.2168 5.4809 5.4809 8.7726 8.7726 9.1363 9.1363 15.1408 15.1408 15.3556 15.3556 k = 0.5347-0.2285 0.4082 ( 2566 PWs) bands (ev): -14.2305 -14.2305 -14.2212 -14.2211 -14.1475 -14.1475 -14.1330 -14.1330 -13.2376 -13.2376 -13.2218 -13.2218 -13.1239 -13.1238 -13.1162 -13.1161 -12.9780 -12.9780 -12.9602 -12.9602 0.3780 0.3780 0.4440 0.4440 5.2748 5.2748 5.4684 5.4684 8.7626 8.7626 9.0234 9.0234 15.2509 15.2509 15.4371 15.4371 k = 0.5278-0.2406 0.4082 ( 2566 PWs) bands (ev): -14.2296 -14.2296 -14.2221 -14.2221 -14.1460 -14.1460 -14.1344 -14.1344 -13.2363 -13.2363 -13.2235 -13.2235 -13.1229 -13.1228 -13.1167 -13.1167 -12.9763 -12.9763 -12.9620 -12.9620 0.3878 0.3878 0.4305 0.4305 5.3259 5.3259 5.4580 5.4580 8.7543 8.7543 8.9276 8.9276 15.3518 15.3518 15.5055 15.5055 k = 0.5208-0.2526 0.4082 ( 2578 PWs) bands (ev): -14.2287 -14.2287 -14.2231 -14.2231 -14.1446 -14.1446 -14.1358 -14.1358 -13.2349 -13.2349 -13.2253 -13.2253 -13.1219 -13.1218 -13.1174 -13.1173 -12.9746 -12.9746 -12.9637 -12.9637 0.3953 0.3953 0.4201 0.4201 5.3683 5.3683 5.4498 5.4498 8.7479 8.7479 8.8505 8.8505 15.4403 15.4403 15.5584 15.5584 k = 0.5139-0.2646 0.4082 ( 2586 PWs) bands (ev): -14.2278 -14.2278 -14.2240 -14.2240 -14.1431 -14.1431 -14.1372 -14.1372 -13.2334 -13.2334 -13.2270 -13.2270 -13.1210 -13.1209 -13.1180 -13.1179 -12.9728 -12.9728 -12.9655 -12.9655 0.4007 0.4007 0.4125 0.4126 5.4005 5.4005 5.4435 5.4435 8.7435 8.7435 8.7938 8.7938 15.5130 15.5130 15.5929 15.5929 k = 0.5069-0.2766 0.4082 ( 2586 PWs) bands (ev): -14.2269 -14.2268 -14.2250 -14.2250 -14.1416 -14.1416 -14.1387 -14.1387 -13.2318 -13.2318 -13.2286 -13.2286 -13.1202 -13.1201 -13.1187 -13.1186 -12.9710 -12.9710 -12.9673 -12.9673 0.4040 0.4040 0.4079 0.4080 5.4216 5.4216 5.4386 5.4386 8.7414 8.7414 8.7586 8.7586 15.5665 15.5665 15.6068 15.6068 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -14.2259 -14.2259 -14.2259 -14.2259 -14.1402 -14.1402 -14.1402 -14.1402 -13.2303 -13.2303 -13.2303 -13.2303 -13.1194 -13.1194 -13.1193 -13.1193 -12.9692 -12.9692 -12.9692 -12.9692 0.4057 0.4057 0.4058 0.4058 5.4329 5.4329 5.4329 5.4329 8.7437 8.7437 8.7437 8.7437 15.5981 15.5981 15.5981 15.5981 Writing output data file Sn.save init_run : 0.10s CPU 0.37s WALL ( 1 calls) electrons : 59.16s CPU 60.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.15s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 59.16s CPU 60.46s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 327 calls) cegterg : 53.23s CPU 54.14s WALL ( 329 calls) Called by sum_band: Called by *egterg: h_psi : 34.06s CPU 34.77s WALL ( 5100 calls) s_psi : 0.98s CPU 1.03s WALL ( 5100 calls) g_psi : 0.03s CPU 0.07s WALL ( 4444 calls) cdiaghg : 18.44s CPU 18.65s WALL ( 4771 calls) cegterg:over : 1.67s CPU 1.61s WALL ( 4444 calls) cegterg:upda : 1.11s CPU 1.10s WALL ( 4444 calls) cegterg:last : 0.75s CPU 0.81s WALL ( 983 calls) cdiaghg:chol : 0.95s CPU 0.97s WALL ( 4771 calls) cdiaghg:inve : 0.46s CPU 0.49s WALL ( 4771 calls) cdiaghg:para : 1.05s CPU 1.10s WALL ( 9542 calls) Called by h_psi: h_psi:vloc : 31.49s CPU 32.26s WALL ( 5100 calls) h_psi:vnl : 2.53s CPU 2.47s WALL ( 5100 calls) add_vuspsi : 1.38s CPU 1.34s WALL ( 5100 calls) General routines calbec : 1.13s CPU 1.11s WALL ( 5100 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 29.63s CPU 30.41s WALL ( 402636 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.18s WALL ( 654 calls) Parallel routines fft_scatter : 10.60s CPU 10.91s WALL ( 402659 calls) PWSCF : 1m 8.11s CPU 1m26.95s WALL This run was terminated on: 21:17:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=