Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:13:25 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: ./C.save/ 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 38 19 6 903 311 53 Max 39 20 7 907 329 56 Sum 1383 693 217 32565 11537 1985 bravais-lattice index = 14 lattice parameter (alat) = 7.5134 a.u. unit-cell volume = 326.5039 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.513404 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 328 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0072464 -0.0051240 0.0088750), wk = 0.0030488 k( 3) = ( 0.0144928 -0.0102479 0.0177499), wk = 0.0030488 k( 4) = ( 0.0217391 -0.0153719 0.0266249), wk = 0.0030488 k( 5) = ( 0.0289855 -0.0204959 0.0354999), wk = 0.0030488 k( 6) = ( 0.0362319 -0.0256198 0.0443748), wk = 0.0030488 k( 7) = ( 0.0434783 -0.0307438 0.0532498), wk = 0.0030488 k( 8) = ( 0.0507246 -0.0358677 0.0621247), wk = 0.0030488 k( 9) = ( 0.0579710 -0.0409917 0.0709997), wk = 0.0030488 k( 10) = ( 0.0652174 -0.0461157 0.0798747), wk = 0.0030488 k( 11) = ( 0.0724638 -0.0512396 0.0887496), wk = 0.0030488 k( 12) = ( 0.0797101 -0.0563636 0.0976246), wk = 0.0030488 k( 13) = ( 0.0869565 -0.0614875 0.1064996), wk = 0.0030488 k( 14) = ( 0.0942029 -0.0666115 0.1153745), wk = 0.0030488 k( 15) = ( 0.1014493 -0.0717355 0.1242495), wk = 0.0030488 k( 16) = ( 0.1086957 -0.0768594 0.1331244), wk = 0.0030488 k( 17) = ( 0.1159420 -0.0819834 0.1419994), wk = 0.0030488 k( 18) = ( 0.1231884 -0.0871074 0.1508744), wk = 0.0030488 k( 19) = ( 0.1304348 -0.0922313 0.1597493), wk = 0.0030488 k( 20) = ( 0.1376812 -0.0973553 0.1686243), wk = 0.0030488 k( 21) = ( 0.1449275 -0.1024792 0.1774993), wk = 0.0030488 k( 22) = ( 0.1521739 -0.1076032 0.1863742), wk = 0.0030488 k( 23) = ( 0.1594203 -0.1127272 0.1952492), wk = 0.0030488 k( 24) = ( 0.1666667 -0.1178511 0.2041241), wk = 0.0030488 k( 25) = ( 0.1739130 -0.1229751 0.2129991), wk = 0.0030488 k( 26) = ( 0.1811594 -0.1280991 0.2218741), wk = 0.0030488 k( 27) = ( 0.1884058 -0.1332230 0.2307490), wk = 0.0030488 k( 28) = ( 0.1956522 -0.1383470 0.2396240), wk = 0.0030488 k( 29) = ( 0.2028986 -0.1434709 0.2484990), wk = 0.0030488 k( 30) = ( 0.2101449 -0.1485949 0.2573739), wk = 0.0030488 k( 31) = ( 0.2173913 -0.1537189 0.2662489), wk = 0.0030488 k( 32) = ( 0.2246377 -0.1588428 0.2751238), wk = 0.0030488 k( 33) = ( 0.2318841 -0.1639668 0.2839988), wk = 0.0030488 k( 34) = ( 0.2391304 -0.1690907 0.2928738), wk = 0.0030488 k( 35) = ( 0.2463768 -0.1742147 0.3017487), wk = 0.0030488 k( 36) = ( 0.2536232 -0.1793387 0.3106237), wk = 0.0030488 k( 37) = ( 0.2608696 -0.1844626 0.3194987), wk = 0.0030488 k( 38) = ( 0.2681159 -0.1895866 0.3283736), wk = 0.0030488 k( 39) = ( 0.2753623 -0.1947106 0.3372486), wk = 0.0030488 k( 40) = ( 0.2826087 -0.1998345 0.3461236), wk = 0.0030488 k( 41) = ( 0.2898551 -0.2049585 0.3549985), wk = 0.0030488 k( 42) = ( 0.2971014 -0.2100824 0.3638735), wk = 0.0030488 k( 43) = ( 0.3043478 -0.2152064 0.3727484), wk = 0.0030488 k( 44) = ( 0.3115942 -0.2203304 0.3816234), wk = 0.0030488 k( 45) = ( 0.3188406 -0.2254543 0.3904984), wk = 0.0030488 k( 46) = ( 0.3260870 -0.2305783 0.3993733), wk = 0.0030488 k( 47) = ( 0.3333333 -0.2357023 0.4082483), wk = 0.0030488 k( 48) = ( 0.3405797 -0.2408262 0.4171233), wk = 0.0030488 k( 49) = ( 0.3478261 -0.2459502 0.4259982), wk = 0.0030488 k( 50) = ( 0.3550725 -0.2510741 0.4348732), wk = 0.0030488 k( 51) = ( 0.3623188 -0.2561981 0.4437481), wk = 0.0030488 k( 52) = ( 0.3695652 -0.2613221 0.4526231), wk = 0.0030488 k( 53) = ( 0.3768116 -0.2664460 0.4614981), wk = 0.0030488 k( 54) = ( 0.3840580 -0.2715700 0.4703730), wk = 0.0030488 k( 55) = ( 0.3913044 -0.2766940 0.4792480), wk = 0.0030488 k( 56) = ( 0.3985507 -0.2818179 0.4881230), wk = 0.0030488 k( 57) = ( 0.4057971 -0.2869419 0.4969979), wk = 0.0030488 k( 58) = ( 0.4130435 -0.2920658 0.5058729), wk = 0.0030488 k( 59) = ( 0.4202899 -0.2971898 0.5147479), wk = 0.0030488 k( 60) = ( 0.4275362 -0.3023138 0.5236228), wk = 0.0030488 k( 61) = ( 0.4347826 -0.3074377 0.5324978), wk = 0.0030488 k( 62) = ( 0.4420290 -0.3125617 0.5413727), wk = 0.0030488 k( 63) = ( 0.4492754 -0.3176857 0.5502477), wk = 0.0030488 k( 64) = ( 0.4565217 -0.3228096 0.5591227), wk = 0.0030488 k( 65) = ( 0.4637681 -0.3279336 0.5679976), wk = 0.0030488 k( 66) = ( 0.4710145 -0.3330575 0.5768726), wk = 0.0030488 k( 67) = ( 0.4782609 -0.3381815 0.5857475), wk = 0.0030488 k( 68) = ( 0.4855073 -0.3433055 0.5946225), wk = 0.0030488 k( 69) = ( 0.4927536 -0.3484294 0.6034975), wk = 0.0030488 k( 70) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0030488 k( 71) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0030488 k( 72) = ( 0.4897959 -0.3463380 0.6123724), wk = 0.0030488 k( 73) = ( 0.4795918 -0.3391226 0.6123724), wk = 0.0030488 k( 74) = ( 0.4693878 -0.3319073 0.6123724), wk = 0.0030488 k( 75) = ( 0.4591837 -0.3246919 0.6123724), wk = 0.0030488 k( 76) = ( 0.4489796 -0.3174765 0.6123724), wk = 0.0030488 k( 77) = ( 0.4387755 -0.3102611 0.6123724), wk = 0.0030488 k( 78) = ( 0.4285714 -0.3030458 0.6123724), wk = 0.0030488 k( 79) = ( 0.4183674 -0.2958304 0.6123724), wk = 0.0030488 k( 80) = ( 0.4081633 -0.2886150 0.6123724), wk = 0.0030488 k( 81) = ( 0.3979592 -0.2813996 0.6123724), wk = 0.0030488 k( 82) = ( 0.3877551 -0.2741843 0.6123724), wk = 0.0030488 k( 83) = ( 0.3775510 -0.2669689 0.6123724), wk = 0.0030488 k( 84) = ( 0.3673469 -0.2597535 0.6123724), wk = 0.0030488 k( 85) = ( 0.3571429 -0.2525381 0.6123724), wk = 0.0030488 k( 86) = ( 0.3469388 -0.2453228 0.6123724), wk = 0.0030488 k( 87) = ( 0.3367347 -0.2381074 0.6123724), wk = 0.0030488 k( 88) = ( 0.3265306 -0.2308920 0.6123724), wk = 0.0030488 k( 89) = ( 0.3163265 -0.2236766 0.6123724), wk = 0.0030488 k( 90) = ( 0.3061224 -0.2164613 0.6123724), wk = 0.0030488 k( 91) = ( 0.2959184 -0.2092459 0.6123724), wk = 0.0030488 k( 92) = ( 0.2857143 -0.2020305 0.6123724), wk = 0.0030488 k( 93) = ( 0.2755102 -0.1948151 0.6123724), wk = 0.0030488 k( 94) = ( 0.2653061 -0.1875998 0.6123724), wk = 0.0030488 k( 95) = ( 0.2551020 -0.1803844 0.6123724), wk = 0.0030488 k( 96) = ( 0.2448980 -0.1731690 0.6123724), wk = 0.0030488 k( 97) = ( 0.2346939 -0.1659536 0.6123724), wk = 0.0030488 k( 98) = ( 0.2244898 -0.1587383 0.6123724), wk = 0.0030488 k( 99) = ( 0.2142857 -0.1515229 0.6123724), wk = 0.0030488 k( 100) = ( 0.2040816 -0.1443075 0.6123724), wk = 0.0030488 k( 101) = ( 0.1938776 -0.1370921 0.6123724), wk = 0.0030488 k( 102) = ( 0.1836735 -0.1298768 0.6123724), wk = 0.0030488 k( 103) = ( 0.1734694 -0.1226614 0.6123724), wk = 0.0030488 k( 104) = ( 0.1632653 -0.1154460 0.6123724), wk = 0.0030488 k( 105) = ( 0.1530612 -0.1082306 0.6123724), wk = 0.0030488 k( 106) = ( 0.1428571 -0.1010153 0.6123724), wk = 0.0030488 k( 107) = ( 0.1326531 -0.0937999 0.6123724), wk = 0.0030488 k( 108) = ( 0.1224490 -0.0865845 0.6123724), wk = 0.0030488 k( 109) = ( 0.1122449 -0.0793691 0.6123724), wk = 0.0030488 k( 110) = ( 0.1020408 -0.0721538 0.6123724), wk = 0.0030488 k( 111) = ( 0.0918367 -0.0649384 0.6123724), wk = 0.0030488 k( 112) = ( 0.0816327 -0.0577230 0.6123724), wk = 0.0030488 k( 113) = ( 0.0714286 -0.0505076 0.6123724), wk = 0.0030488 k( 114) = ( 0.0612245 -0.0432923 0.6123724), wk = 0.0030488 k( 115) = ( 0.0510204 -0.0360769 0.6123724), wk = 0.0030488 k( 116) = ( 0.0408163 -0.0288615 0.6123724), wk = 0.0030488 k( 117) = ( 0.0306122 -0.0216461 0.6123724), wk = 0.0030488 k( 118) = ( 0.0204082 -0.0144307 0.6123724), wk = 0.0030488 k( 119) = ( 0.0102041 -0.0072154 0.6123724), wk = 0.0030488 k( 120) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0030488 k( 121) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0030488 k( 122) = ( 0.0000000 0.0000000 0.5998750), wk = 0.0030488 k( 123) = ( 0.0000000 0.0000000 0.5873776), wk = 0.0030488 k( 124) = ( 0.0000000 0.0000000 0.5748803), wk = 0.0030488 k( 125) = ( 0.0000000 0.0000000 0.5623828), wk = 0.0030488 k( 126) = ( 0.0000000 0.0000000 0.5498855), wk = 0.0030488 k( 127) = ( 0.0000000 0.0000000 0.5373881), wk = 0.0030488 k( 128) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0030488 k( 129) = ( 0.0000000 0.0000000 0.5123933), wk = 0.0030488 k( 130) = ( 0.0000000 0.0000000 0.4998959), wk = 0.0030488 k( 131) = ( 0.0000000 0.0000000 0.4873985), wk = 0.0030488 k( 132) = ( 0.0000000 0.0000000 0.4749011), wk = 0.0030488 k( 133) = ( 0.0000000 0.0000000 0.4624037), wk = 0.0030488 k( 134) = ( 0.0000000 0.0000000 0.4499063), wk = 0.0030488 k( 135) = ( 0.0000000 0.0000000 0.4374089), wk = 0.0030488 k( 136) = ( 0.0000000 0.0000000 0.4249115), wk = 0.0030488 k( 137) = ( 0.0000000 0.0000000 0.4124141), wk = 0.0030488 k( 138) = ( 0.0000000 0.0000000 0.3999167), wk = 0.0030488 k( 139) = ( 0.0000000 0.0000000 0.3874193), wk = 0.0030488 k( 140) = ( 0.0000000 0.0000000 0.3749219), wk = 0.0030488 k( 141) = ( 0.0000000 0.0000000 0.3624245), wk = 0.0030488 k( 142) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.3374297), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.3249323), wk = 0.0030488 k( 145) = ( 0.0000000 0.0000000 0.3124349), wk = 0.0030488 k( 146) = ( 0.0000000 0.0000000 0.2999375), wk = 0.0030488 k( 147) = ( 0.0000000 0.0000000 0.2874401), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.2749427), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.2624453), wk = 0.0030488 k( 150) = ( 0.0000000 0.0000000 0.2499479), wk = 0.0030488 k( 151) = ( 0.0000000 0.0000000 0.2374505), wk = 0.0030488 k( 152) = ( 0.0000000 0.0000000 0.2249531), wk = 0.0030488 k( 153) = ( 0.0000000 0.0000000 0.2124557), wk = 0.0030488 k( 154) = ( 0.0000000 0.0000000 0.1999584), wk = 0.0030488 k( 155) = ( 0.0000000 0.0000000 0.1874609), wk = 0.0030488 k( 156) = ( 0.0000000 0.0000000 0.1749635), wk = 0.0030488 k( 157) = ( 0.0000000 0.0000000 0.1624662), wk = 0.0030488 k( 158) = ( 0.0000000 0.0000000 0.1499688), wk = 0.0030488 k( 159) = ( 0.0000000 0.0000000 0.1374714), wk = 0.0030488 k( 160) = ( 0.0000000 0.0000000 0.1249740), wk = 0.0030488 k( 161) = ( 0.0000000 0.0000000 0.1124766), wk = 0.0030488 k( 162) = ( 0.0000000 0.0000000 0.0999792), wk = 0.0030488 k( 163) = ( 0.0000000 0.0000000 0.0874818), wk = 0.0030488 k( 164) = ( 0.0000000 0.0000000 0.0749844), wk = 0.0030488 k( 165) = ( 0.0000000 0.0000000 0.0624870), wk = 0.0030488 k( 166) = ( 0.0000000 0.0000000 0.0499896), wk = 0.0030488 k( 167) = ( 0.0000000 0.0000000 0.0374922), wk = 0.0030488 k( 168) = ( 0.0000000 0.0000000 0.0249948), wk = 0.0030488 k( 169) = ( 0.0000000 0.0000000 0.0124974), wk = 0.0030488 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 172) = ( 0.0041667 0.0058926 0.0102062), wk = 0.0030488 k( 173) = ( 0.0083333 0.0117851 0.0204124), wk = 0.0030488 k( 174) = ( 0.0125000 0.0176777 0.0306186), wk = 0.0030488 k( 175) = ( 0.0166667 0.0235702 0.0408248), wk = 0.0030488 k( 176) = ( 0.0208333 0.0294628 0.0510310), wk = 0.0030488 k( 177) = ( 0.0250000 0.0353553 0.0612372), wk = 0.0030488 k( 178) = ( 0.0291667 0.0412479 0.0714435), wk = 0.0030488 k( 179) = ( 0.0333333 0.0471404 0.0816496), wk = 0.0030488 k( 180) = ( 0.0375000 0.0530330 0.0918559), wk = 0.0030488 k( 181) = ( 0.0416667 0.0589256 0.1020621), wk = 0.0030488 k( 182) = ( 0.0458333 0.0648181 0.1122683), wk = 0.0030488 k( 183) = ( 0.0500000 0.0707107 0.1224745), wk = 0.0030488 k( 184) = ( 0.0541667 0.0766032 0.1326807), wk = 0.0030488 k( 185) = ( 0.0583333 0.0824958 0.1428869), wk = 0.0030488 k( 186) = ( 0.0625000 0.0883883 0.1530931), wk = 0.0030488 k( 187) = ( 0.0666667 0.0942809 0.1632993), wk = 0.0030488 k( 188) = ( 0.0708333 0.1001735 0.1735055), wk = 0.0030488 k( 189) = ( 0.0750000 0.1060660 0.1837117), wk = 0.0030488 k( 190) = ( 0.0791667 0.1119586 0.1939179), wk = 0.0030488 k( 191) = ( 0.0833333 0.1178511 0.2041241), wk = 0.0030488 k( 192) = ( 0.0875000 0.1237437 0.2143304), wk = 0.0030488 k( 193) = ( 0.0916667 0.1296362 0.2245366), wk = 0.0030488 k( 194) = ( 0.0958333 0.1355288 0.2347428), wk = 0.0030488 k( 195) = ( 0.1000000 0.1414214 0.2449490), wk = 0.0030488 k( 196) = ( 0.1041667 0.1473139 0.2551552), wk = 0.0030488 k( 197) = ( 0.1083333 0.1532065 0.2653614), wk = 0.0030488 k( 198) = ( 0.1125000 0.1590990 0.2755676), wk = 0.0030488 k( 199) = ( 0.1166667 0.1649916 0.2857738), wk = 0.0030488 k( 200) = ( 0.1208333 0.1708841 0.2959800), wk = 0.0030488 k( 201) = ( 0.1250000 0.1767767 0.3061862), wk = 0.0030488 k( 202) = ( 0.1291667 0.1826693 0.3163924), wk = 0.0030488 k( 203) = ( 0.1333333 0.1885618 0.3265986), wk = 0.0030488 k( 204) = ( 0.1375000 0.1944544 0.3368048), wk = 0.0030488 k( 205) = ( 0.1416667 0.2003469 0.3470111), wk = 0.0030488 k( 206) = ( 0.1458333 0.2062395 0.3572172), wk = 0.0030488 k( 207) = ( 0.1500000 0.2121320 0.3674235), wk = 0.0030488 k( 208) = ( 0.1541667 0.2180246 0.3776297), wk = 0.0030488 k( 209) = ( 0.1583333 0.2239171 0.3878359), wk = 0.0030488 k( 210) = ( 0.1625000 0.2298097 0.3980421), wk = 0.0030488 k( 211) = ( 0.1666667 0.2357023 0.4082483), wk = 0.0030488 k( 212) = ( 0.1708333 0.2415948 0.4184545), wk = 0.0030488 k( 213) = ( 0.1750000 0.2474874 0.4286607), wk = 0.0030488 k( 214) = ( 0.1791667 0.2533799 0.4388669), wk = 0.0030488 k( 215) = ( 0.1833333 0.2592725 0.4490731), wk = 0.0030488 k( 216) = ( 0.1875000 0.2651650 0.4592793), wk = 0.0030488 k( 217) = ( 0.1916667 0.2710576 0.4694855), wk = 0.0030488 k( 218) = ( 0.1958333 0.2769502 0.4796917), wk = 0.0030488 k( 219) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0030488 k( 220) = ( 0.2041667 0.2887353 0.5001042), wk = 0.0030488 k( 221) = ( 0.2083333 0.2946278 0.5103104), wk = 0.0030488 k( 222) = ( 0.2125000 0.3005204 0.5205166), wk = 0.0030488 k( 223) = ( 0.2166667 0.3064129 0.5307228), wk = 0.0030488 k( 224) = ( 0.2208333 0.3123055 0.5409290), wk = 0.0030488 k( 225) = ( 0.2250000 0.3181981 0.5511352), wk = 0.0030488 k( 226) = ( 0.2291667 0.3240906 0.5613414), wk = 0.0030488 k( 227) = ( 0.2333333 0.3299832 0.5715476), wk = 0.0030488 k( 228) = ( 0.2375000 0.3358757 0.5817538), wk = 0.0030488 k( 229) = ( 0.2416667 0.3417683 0.5919600), wk = 0.0030488 k( 230) = ( 0.2458333 0.3476608 0.6021662), wk = 0.0030488 k( 231) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0030488 k( 232) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0030488 k( 233) = ( 0.2541667 0.3417683 0.6123724), wk = 0.0030488 k( 234) = ( 0.2583333 0.3299832 0.6123724), wk = 0.0030488 k( 235) = ( 0.2625000 0.3181981 0.6123724), wk = 0.0030488 k( 236) = ( 0.2666667 0.3064129 0.6123724), wk = 0.0030488 k( 237) = ( 0.2708333 0.2946278 0.6123724), wk = 0.0030488 k( 238) = ( 0.2750000 0.2828427 0.6123724), wk = 0.0030488 k( 239) = ( 0.2791667 0.2710576 0.6123724), wk = 0.0030488 k( 240) = ( 0.2833333 0.2592725 0.6123724), wk = 0.0030488 k( 241) = ( 0.2875000 0.2474874 0.6123724), wk = 0.0030488 k( 242) = ( 0.2916667 0.2357023 0.6123724), wk = 0.0030488 k( 243) = ( 0.2958333 0.2239171 0.6123724), wk = 0.0030488 k( 244) = ( 0.3000000 0.2121320 0.6123724), wk = 0.0030488 k( 245) = ( 0.3041667 0.2003469 0.6123724), wk = 0.0030488 k( 246) = ( 0.3083333 0.1885618 0.6123724), wk = 0.0030488 k( 247) = ( 0.3125000 0.1767767 0.6123724), wk = 0.0030488 k( 248) = ( 0.3166667 0.1649916 0.6123724), wk = 0.0030488 k( 249) = ( 0.3208333 0.1532065 0.6123724), wk = 0.0030488 k( 250) = ( 0.3250000 0.1414214 0.6123724), wk = 0.0030488 k( 251) = ( 0.3291667 0.1296362 0.6123724), wk = 0.0030488 k( 252) = ( 0.3333333 0.1178511 0.6123724), wk = 0.0030488 k( 253) = ( 0.3375000 0.1060660 0.6123724), wk = 0.0030488 k( 254) = ( 0.3416667 0.0942809 0.6123724), wk = 0.0030488 k( 255) = ( 0.3458333 0.0824958 0.6123724), wk = 0.0030488 k( 256) = ( 0.3500000 0.0707107 0.6123724), wk = 0.0030488 k( 257) = ( 0.3541667 0.0589256 0.6123724), wk = 0.0030488 k( 258) = ( 0.3583333 0.0471405 0.6123724), wk = 0.0030488 k( 259) = ( 0.3625000 0.0353553 0.6123724), wk = 0.0030488 k( 260) = ( 0.3666667 0.0235702 0.6123724), wk = 0.0030488 k( 261) = ( 0.3708333 0.0117851 0.6123724), wk = 0.0030488 k( 262) = ( 0.3750000 -0.0000000 0.6123724), wk = 0.0030488 k( 263) = ( 0.3791667 -0.0117851 0.6123724), wk = 0.0030488 k( 264) = ( 0.3833333 -0.0235702 0.6123724), wk = 0.0030488 k( 265) = ( 0.3875000 -0.0353553 0.6123724), wk = 0.0030488 k( 266) = ( 0.3916667 -0.0471405 0.6123724), wk = 0.0030488 k( 267) = ( 0.3958333 -0.0589256 0.6123724), wk = 0.0030488 k( 268) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0030488 k( 269) = ( 0.4041667 -0.0824958 0.6123724), wk = 0.0030488 k( 270) = ( 0.4083333 -0.0942809 0.6123724), wk = 0.0030488 k( 271) = ( 0.4125000 -0.1060660 0.6123724), wk = 0.0030488 k( 272) = ( 0.4166667 -0.1178511 0.6123724), wk = 0.0030488 k( 273) = ( 0.4208333 -0.1296362 0.6123724), wk = 0.0030488 k( 274) = ( 0.4250000 -0.1414214 0.6123724), wk = 0.0030488 k( 275) = ( 0.4291667 -0.1532065 0.6123724), wk = 0.0030488 k( 276) = ( 0.4333333 -0.1649916 0.6123724), wk = 0.0030488 k( 277) = ( 0.4375000 -0.1767767 0.6123724), wk = 0.0030488 k( 278) = ( 0.4416667 -0.1885618 0.6123724), wk = 0.0030488 k( 279) = ( 0.4458333 -0.2003469 0.6123724), wk = 0.0030488 k( 280) = ( 0.4500000 -0.2121320 0.6123724), wk = 0.0030488 k( 281) = ( 0.4541667 -0.2239171 0.6123724), wk = 0.0030488 k( 282) = ( 0.4583333 -0.2357023 0.6123724), wk = 0.0030488 k( 283) = ( 0.4625000 -0.2474874 0.6123724), wk = 0.0030488 k( 284) = ( 0.4666667 -0.2592725 0.6123724), wk = 0.0030488 k( 285) = ( 0.4708333 -0.2710576 0.6123724), wk = 0.0030488 k( 286) = ( 0.4750000 -0.2828427 0.6123724), wk = 0.0030488 k( 287) = ( 0.4791667 -0.2946278 0.6123724), wk = 0.0030488 k( 288) = ( 0.4833333 -0.3064129 0.6123724), wk = 0.0030488 k( 289) = ( 0.4875000 -0.3181981 0.6123724), wk = 0.0030488 k( 290) = ( 0.4916667 -0.3299832 0.6123724), wk = 0.0030488 k( 291) = ( 0.4958333 -0.3417683 0.6123724), wk = 0.0030488 k( 292) = ( 0.5000000 -0.3535534 0.6123724), wk = 0.0030488 k( 293) = ( 0.2500000 0.3535534 0.6123724), wk = 0.0030488 k( 294) = ( 0.2428571 0.3434519 0.6123724), wk = 0.0030488 k( 295) = ( 0.2357143 0.3333503 0.6123724), wk = 0.0030488 k( 296) = ( 0.2285714 0.3232488 0.6123724), wk = 0.0030488 k( 297) = ( 0.2214286 0.3131473 0.6123724), wk = 0.0030488 k( 298) = ( 0.2142857 0.3030458 0.6123724), wk = 0.0030488 k( 299) = ( 0.2071429 0.2929442 0.6123724), wk = 0.0030488 k( 300) = ( 0.2000000 0.2828427 0.6123724), wk = 0.0030488 k( 301) = ( 0.1928571 0.2727412 0.6123724), wk = 0.0030488 k( 302) = ( 0.1857143 0.2626397 0.6123724), wk = 0.0030488 k( 303) = ( 0.1785714 0.2525381 0.6123724), wk = 0.0030488 k( 304) = ( 0.1714286 0.2424366 0.6123724), wk = 0.0030488 k( 305) = ( 0.1642857 0.2323351 0.6123724), wk = 0.0030488 k( 306) = ( 0.1571429 0.2222336 0.6123724), wk = 0.0030488 k( 307) = ( 0.1500000 0.2121320 0.6123724), wk = 0.0030488 k( 308) = ( 0.1428571 0.2020305 0.6123724), wk = 0.0030488 k( 309) = ( 0.1357143 0.1919290 0.6123724), wk = 0.0030488 k( 310) = ( 0.1285714 0.1818275 0.6123724), wk = 0.0030488 k( 311) = ( 0.1214286 0.1717259 0.6123724), wk = 0.0030488 k( 312) = ( 0.1142857 0.1616244 0.6123724), wk = 0.0030488 k( 313) = ( 0.1071429 0.1515229 0.6123724), wk = 0.0030488 k( 314) = ( 0.1000000 0.1414214 0.6123724), wk = 0.0030488 k( 315) = ( 0.0928571 0.1313198 0.6123724), wk = 0.0030488 k( 316) = ( 0.0857143 0.1212183 0.6123724), wk = 0.0030488 k( 317) = ( 0.0785714 0.1111168 0.6123724), wk = 0.0030488 k( 318) = ( 0.0714286 0.1010153 0.6123724), wk = 0.0030488 k( 319) = ( 0.0642857 0.0909137 0.6123724), wk = 0.0030488 k( 320) = ( 0.0571429 0.0808122 0.6123724), wk = 0.0030488 k( 321) = ( 0.0500000 0.0707107 0.6123724), wk = 0.0030488 k( 322) = ( 0.0428571 0.0606091 0.6123724), wk = 0.0030488 k( 323) = ( 0.0357143 0.0505076 0.6123724), wk = 0.0030488 k( 324) = ( 0.0285714 0.0404061 0.6123724), wk = 0.0030488 k( 325) = ( 0.0214286 0.0303046 0.6123724), wk = 0.0030488 k( 326) = ( 0.0142857 0.0202030 0.6123724), wk = 0.0030488 k( 327) = ( 0.0071429 0.0101015 0.6123724), wk = 0.0030488 k( 328) = ( 0.0000000 0.0000000 0.6123724), wk = 0.0030488 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 2) = ( 0.0072464 -0.0072464 0.0072464), wk = 0.0030488 k( 3) = ( 0.0144928 -0.0144927 0.0144927), wk = 0.0030488 k( 4) = ( 0.0217391 -0.0217391 0.0217391), wk = 0.0030488 k( 5) = ( 0.0289855 -0.0289855 0.0289855), wk = 0.0030488 k( 6) = ( 0.0362319 -0.0362319 0.0362319), wk = 0.0030488 k( 7) = ( 0.0434783 -0.0434783 0.0434783), wk = 0.0030488 k( 8) = ( 0.0507246 -0.0507246 0.0507246), wk = 0.0030488 k( 9) = ( 0.0579710 -0.0579710 0.0579710), wk = 0.0030488 k( 10) = ( 0.0652174 -0.0652174 0.0652174), wk = 0.0030488 k( 11) = ( 0.0724638 -0.0724638 0.0724638), wk = 0.0030488 k( 12) = ( 0.0797101 -0.0797101 0.0797101), wk = 0.0030488 k( 13) = ( 0.0869565 -0.0869565 0.0869565), wk = 0.0030488 k( 14) = ( 0.0942029 -0.0942029 0.0942029), wk = 0.0030488 k( 15) = ( 0.1014493 -0.1014493 0.1014493), wk = 0.0030488 k( 16) = ( 0.1086957 -0.1086956 0.1086956), wk = 0.0030488 k( 17) = ( 0.1159420 -0.1159420 0.1159420), wk = 0.0030488 k( 18) = ( 0.1231884 -0.1231884 0.1231884), wk = 0.0030488 k( 19) = ( 0.1304348 -0.1304348 0.1304348), wk = 0.0030488 k( 20) = ( 0.1376812 -0.1376812 0.1376812), wk = 0.0030488 k( 21) = ( 0.1449275 -0.1449275 0.1449275), wk = 0.0030488 k( 22) = ( 0.1521739 -0.1521739 0.1521739), wk = 0.0030488 k( 23) = ( 0.1594203 -0.1594203 0.1594203), wk = 0.0030488 k( 24) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0030488 k( 25) = ( 0.1739130 -0.1739130 0.1739130), wk = 0.0030488 k( 26) = ( 0.1811594 -0.1811594 0.1811594), wk = 0.0030488 k( 27) = ( 0.1884058 -0.1884058 0.1884058), wk = 0.0030488 k( 28) = ( 0.1956522 -0.1956522 0.1956522), wk = 0.0030488 k( 29) = ( 0.2028986 -0.2028985 0.2028985), wk = 0.0030488 k( 30) = ( 0.2101449 -0.2101449 0.2101449), wk = 0.0030488 k( 31) = ( 0.2173913 -0.2173913 0.2173913), wk = 0.0030488 k( 32) = ( 0.2246377 -0.2246377 0.2246377), wk = 0.0030488 k( 33) = ( 0.2318841 -0.2318841 0.2318841), wk = 0.0030488 k( 34) = ( 0.2391304 -0.2391304 0.2391304), wk = 0.0030488 k( 35) = ( 0.2463768 -0.2463768 0.2463768), wk = 0.0030488 k( 36) = ( 0.2536232 -0.2536232 0.2536232), wk = 0.0030488 k( 37) = ( 0.2608696 -0.2608696 0.2608696), wk = 0.0030488 k( 38) = ( 0.2681159 -0.2681159 0.2681159), wk = 0.0030488 k( 39) = ( 0.2753623 -0.2753623 0.2753623), wk = 0.0030488 k( 40) = ( 0.2826087 -0.2826087 0.2826087), wk = 0.0030488 k( 41) = ( 0.2898551 -0.2898551 0.2898551), wk = 0.0030488 k( 42) = ( 0.2971014 -0.2971014 0.2971014), wk = 0.0030488 k( 43) = ( 0.3043478 -0.3043478 0.3043478), wk = 0.0030488 k( 44) = ( 0.3115942 -0.3115942 0.3115942), wk = 0.0030488 k( 45) = ( 0.3188406 -0.3188406 0.3188406), wk = 0.0030488 k( 46) = ( 0.3260870 -0.3260870 0.3260870), wk = 0.0030488 k( 47) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0030488 k( 48) = ( 0.3405797 -0.3405797 0.3405797), wk = 0.0030488 k( 49) = ( 0.3478261 -0.3478261 0.3478261), wk = 0.0030488 k( 50) = ( 0.3550725 -0.3550725 0.3550725), wk = 0.0030488 k( 51) = ( 0.3623188 -0.3623188 0.3623188), wk = 0.0030488 k( 52) = ( 0.3695652 -0.3695652 0.3695652), wk = 0.0030488 k( 53) = ( 0.3768116 -0.3768116 0.3768116), wk = 0.0030488 k( 54) = ( 0.3840580 -0.3840580 0.3840580), wk = 0.0030488 k( 55) = ( 0.3913044 -0.3913044 0.3913043), wk = 0.0030488 k( 56) = ( 0.3985507 -0.3985507 0.3985507), wk = 0.0030488 k( 57) = ( 0.4057971 -0.4057971 0.4057971), wk = 0.0030488 k( 58) = ( 0.4130435 -0.4130435 0.4130435), wk = 0.0030488 k( 59) = ( 0.4202899 -0.4202899 0.4202899), wk = 0.0030488 k( 60) = ( 0.4275362 -0.4275362 0.4275362), wk = 0.0030488 k( 61) = ( 0.4347826 -0.4347826 0.4347826), wk = 0.0030488 k( 62) = ( 0.4420290 -0.4420290 0.4420290), wk = 0.0030488 k( 63) = ( 0.4492754 -0.4492754 0.4492754), wk = 0.0030488 k( 64) = ( 0.4565217 -0.4565217 0.4565217), wk = 0.0030488 k( 65) = ( 0.4637681 -0.4637681 0.4637681), wk = 0.0030488 k( 66) = ( 0.4710145 -0.4710145 0.4710145), wk = 0.0030488 k( 67) = ( 0.4782609 -0.4782609 0.4782609), wk = 0.0030488 k( 68) = ( 0.4855073 -0.4855072 0.4855072), wk = 0.0030488 k( 69) = ( 0.4927536 -0.4927536 0.4927536), wk = 0.0030488 k( 70) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0030488 k( 71) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0030488 k( 72) = ( 0.4897959 -0.4897959 0.5000000), wk = 0.0030488 k( 73) = ( 0.4795918 -0.4795918 0.5000000), wk = 0.0030488 k( 74) = ( 0.4693878 -0.4693878 0.5000000), wk = 0.0030488 k( 75) = ( 0.4591837 -0.4591837 0.5000000), wk = 0.0030488 k( 76) = ( 0.4489796 -0.4489796 0.5000000), wk = 0.0030488 k( 77) = ( 0.4387755 -0.4387755 0.5000000), wk = 0.0030488 k( 78) = ( 0.4285714 -0.4285714 0.5000000), wk = 0.0030488 k( 79) = ( 0.4183674 -0.4183673 0.5000000), wk = 0.0030488 k( 80) = ( 0.4081633 -0.4081633 0.5000000), wk = 0.0030488 k( 81) = ( 0.3979592 -0.3979592 0.5000000), wk = 0.0030488 k( 82) = ( 0.3877551 -0.3877551 0.5000000), wk = 0.0030488 k( 83) = ( 0.3775510 -0.3775510 0.5000000), wk = 0.0030488 k( 84) = ( 0.3673469 -0.3673469 0.5000000), wk = 0.0030488 k( 85) = ( 0.3571429 -0.3571429 0.5000000), wk = 0.0030488 k( 86) = ( 0.3469388 -0.3469388 0.5000000), wk = 0.0030488 k( 87) = ( 0.3367347 -0.3367347 0.5000000), wk = 0.0030488 k( 88) = ( 0.3265306 -0.3265306 0.5000000), wk = 0.0030488 k( 89) = ( 0.3163265 -0.3163265 0.5000000), wk = 0.0030488 k( 90) = ( 0.3061224 -0.3061224 0.5000000), wk = 0.0030488 k( 91) = ( 0.2959184 -0.2959184 0.5000000), wk = 0.0030488 k( 92) = ( 0.2857143 -0.2857143 0.5000000), wk = 0.0030488 k( 93) = ( 0.2755102 -0.2755102 0.5000000), wk = 0.0030488 k( 94) = ( 0.2653061 -0.2653061 0.5000000), wk = 0.0030488 k( 95) = ( 0.2551020 -0.2551020 0.5000000), wk = 0.0030488 k( 96) = ( 0.2448980 -0.2448980 0.5000000), wk = 0.0030488 k( 97) = ( 0.2346939 -0.2346939 0.5000000), wk = 0.0030488 k( 98) = ( 0.2244898 -0.2244898 0.5000000), wk = 0.0030488 k( 99) = ( 0.2142857 -0.2142857 0.5000000), wk = 0.0030488 k( 100) = ( 0.2040816 -0.2040816 0.5000000), wk = 0.0030488 k( 101) = ( 0.1938776 -0.1938776 0.5000000), wk = 0.0030488 k( 102) = ( 0.1836735 -0.1836735 0.5000000), wk = 0.0030488 k( 103) = ( 0.1734694 -0.1734694 0.5000000), wk = 0.0030488 k( 104) = ( 0.1632653 -0.1632653 0.5000000), wk = 0.0030488 k( 105) = ( 0.1530612 -0.1530612 0.5000000), wk = 0.0030488 k( 106) = ( 0.1428571 -0.1428571 0.5000000), wk = 0.0030488 k( 107) = ( 0.1326531 -0.1326531 0.5000000), wk = 0.0030488 k( 108) = ( 0.1224490 -0.1224490 0.5000000), wk = 0.0030488 k( 109) = ( 0.1122449 -0.1122449 0.5000000), wk = 0.0030488 k( 110) = ( 0.1020408 -0.1020408 0.5000000), wk = 0.0030488 k( 111) = ( 0.0918367 -0.0918367 0.5000000), wk = 0.0030488 k( 112) = ( 0.0816327 -0.0816326 0.5000000), wk = 0.0030488 k( 113) = ( 0.0714286 -0.0714286 0.5000000), wk = 0.0030488 k( 114) = ( 0.0612245 -0.0612245 0.5000000), wk = 0.0030488 k( 115) = ( 0.0510204 -0.0510204 0.5000000), wk = 0.0030488 k( 116) = ( 0.0408163 -0.0408163 0.5000000), wk = 0.0030488 k( 117) = ( 0.0306122 -0.0306122 0.5000000), wk = 0.0030488 k( 118) = ( 0.0204082 -0.0204082 0.5000000), wk = 0.0030488 k( 119) = ( 0.0102041 -0.0102041 0.5000000), wk = 0.0030488 k( 120) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 121) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 k( 122) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0030488 k( 123) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0030488 k( 124) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0030488 k( 125) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0030488 k( 126) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0030488 k( 127) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0030488 k( 128) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030488 k( 129) = ( 0.0000000 0.0000000 0.4183674), wk = 0.0030488 k( 130) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0030488 k( 131) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0030488 k( 132) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0030488 k( 133) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0030488 k( 134) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0030488 k( 135) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030488 k( 136) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0030488 k( 137) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0030488 k( 138) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0030488 k( 139) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0030488 k( 140) = ( 0.0000000 0.0000000 0.3061224), wk = 0.0030488 k( 141) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0030488 k( 142) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030488 k( 143) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0030488 k( 144) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0030488 k( 145) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0030488 k( 146) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0030488 k( 147) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0030488 k( 148) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0030488 k( 149) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030488 k( 150) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0030488 k( 151) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0030488 k( 152) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0030488 k( 153) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0030488 k( 154) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0030488 k( 155) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0030488 k( 156) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030488 k( 157) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0030488 k( 158) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0030488 k( 159) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0030488 k( 160) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0030488 k( 161) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0030488 k( 162) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0030488 k( 163) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030488 k( 164) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0030488 k( 165) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0030488 k( 166) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0030488 k( 167) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0030488 k( 168) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0030488 k( 169) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0030488 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 171) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030488 k( 172) = ( 0.0041667 0.0041667 0.0041667), wk = 0.0030488 k( 173) = ( 0.0083333 0.0083333 0.0083333), wk = 0.0030488 k( 174) = ( 0.0125000 0.0125000 0.0125000), wk = 0.0030488 k( 175) = ( 0.0166667 0.0166667 0.0166667), wk = 0.0030488 k( 176) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0030488 k( 177) = ( 0.0250000 0.0250000 0.0250000), wk = 0.0030488 k( 178) = ( 0.0291667 0.0291667 0.0291667), wk = 0.0030488 k( 179) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0030488 k( 180) = ( 0.0375000 0.0375000 0.0375000), wk = 0.0030488 k( 181) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0030488 k( 182) = ( 0.0458333 0.0458333 0.0458333), wk = 0.0030488 k( 183) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0030488 k( 184) = ( 0.0541667 0.0541667 0.0541667), wk = 0.0030488 k( 185) = ( 0.0583333 0.0583333 0.0583333), wk = 0.0030488 k( 186) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0030488 k( 187) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0030488 k( 188) = ( 0.0708333 0.0708333 0.0708333), wk = 0.0030488 k( 189) = ( 0.0750000 0.0750000 0.0750000), wk = 0.0030488 k( 190) = ( 0.0791667 0.0791667 0.0791667), wk = 0.0030488 k( 191) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0030488 k( 192) = ( 0.0875000 0.0875000 0.0875000), wk = 0.0030488 k( 193) = ( 0.0916667 0.0916667 0.0916667), wk = 0.0030488 k( 194) = ( 0.0958333 0.0958333 0.0958333), wk = 0.0030488 k( 195) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0030488 k( 196) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0030488 k( 197) = ( 0.1083333 0.1083333 0.1083333), wk = 0.0030488 k( 198) = ( 0.1125000 0.1125000 0.1125000), wk = 0.0030488 k( 199) = ( 0.1166667 0.1166667 0.1166667), wk = 0.0030488 k( 200) = ( 0.1208333 0.1208333 0.1208333), wk = 0.0030488 k( 201) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0030488 k( 202) = ( 0.1291667 0.1291667 0.1291667), wk = 0.0030488 k( 203) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0030488 k( 204) = ( 0.1375000 0.1375000 0.1375000), wk = 0.0030488 k( 205) = ( 0.1416667 0.1416667 0.1416667), wk = 0.0030488 k( 206) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0030488 k( 207) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0030488 k( 208) = ( 0.1541667 0.1541667 0.1541667), wk = 0.0030488 k( 209) = ( 0.1583333 0.1583333 0.1583333), wk = 0.0030488 k( 210) = ( 0.1625000 0.1625000 0.1625000), wk = 0.0030488 k( 211) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0030488 k( 212) = ( 0.1708333 0.1708333 0.1708333), wk = 0.0030488 k( 213) = ( 0.1750000 0.1750000 0.1750000), wk = 0.0030488 k( 214) = ( 0.1791667 0.1791667 0.1791667), wk = 0.0030488 k( 215) = ( 0.1833333 0.1833333 0.1833333), wk = 0.0030488 k( 216) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0030488 k( 217) = ( 0.1916667 0.1916667 0.1916667), wk = 0.0030488 k( 218) = ( 0.1958333 0.1958333 0.1958333), wk = 0.0030488 k( 219) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0030488 k( 220) = ( 0.2041667 0.2041667 0.2041667), wk = 0.0030488 k( 221) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0030488 k( 222) = ( 0.2125000 0.2125000 0.2125000), wk = 0.0030488 k( 223) = ( 0.2166667 0.2166667 0.2166667), wk = 0.0030488 k( 224) = ( 0.2208333 0.2208333 0.2208333), wk = 0.0030488 k( 225) = ( 0.2250000 0.2250000 0.2250000), wk = 0.0030488 k( 226) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0030488 k( 227) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0030488 k( 228) = ( 0.2375000 0.2375000 0.2375000), wk = 0.0030488 k( 229) = ( 0.2416667 0.2416667 0.2416667), wk = 0.0030488 k( 230) = ( 0.2458333 0.2458333 0.2458333), wk = 0.0030488 k( 231) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 k( 232) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 k( 233) = ( 0.2541667 0.2375000 0.2541667), wk = 0.0030488 k( 234) = ( 0.2583333 0.2250000 0.2583333), wk = 0.0030488 k( 235) = ( 0.2625000 0.2125000 0.2625000), wk = 0.0030488 k( 236) = ( 0.2666667 0.2000000 0.2666667), wk = 0.0030488 k( 237) = ( 0.2708333 0.1875000 0.2708333), wk = 0.0030488 k( 238) = ( 0.2750000 0.1750000 0.2750000), wk = 0.0030488 k( 239) = ( 0.2791667 0.1625000 0.2791667), wk = 0.0030488 k( 240) = ( 0.2833333 0.1500000 0.2833333), wk = 0.0030488 k( 241) = ( 0.2875000 0.1375000 0.2875000), wk = 0.0030488 k( 242) = ( 0.2916667 0.1250000 0.2916667), wk = 0.0030488 k( 243) = ( 0.2958333 0.1125000 0.2958333), wk = 0.0030488 k( 244) = ( 0.3000000 0.1000000 0.3000000), wk = 0.0030488 k( 245) = ( 0.3041667 0.0875000 0.3041667), wk = 0.0030488 k( 246) = ( 0.3083333 0.0750000 0.3083333), wk = 0.0030488 k( 247) = ( 0.3125000 0.0625000 0.3125000), wk = 0.0030488 k( 248) = ( 0.3166667 0.0500000 0.3166667), wk = 0.0030488 k( 249) = ( 0.3208333 0.0375000 0.3208333), wk = 0.0030488 k( 250) = ( 0.3250000 0.0250000 0.3250000), wk = 0.0030488 k( 251) = ( 0.3291667 0.0125000 0.3291667), wk = 0.0030488 k( 252) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0030488 k( 253) = ( 0.3375000 -0.0125000 0.3375000), wk = 0.0030488 k( 254) = ( 0.3416667 -0.0250000 0.3416667), wk = 0.0030488 k( 255) = ( 0.3458333 -0.0375000 0.3458333), wk = 0.0030488 k( 256) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0030488 k( 257) = ( 0.3541667 -0.0625000 0.3541667), wk = 0.0030488 k( 258) = ( 0.3583333 -0.0750000 0.3583333), wk = 0.0030488 k( 259) = ( 0.3625000 -0.0875000 0.3625000), wk = 0.0030488 k( 260) = ( 0.3666667 -0.1000000 0.3666667), wk = 0.0030488 k( 261) = ( 0.3708333 -0.1125000 0.3708333), wk = 0.0030488 k( 262) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0030488 k( 263) = ( 0.3791667 -0.1375000 0.3791667), wk = 0.0030488 k( 264) = ( 0.3833333 -0.1500000 0.3833333), wk = 0.0030488 k( 265) = ( 0.3875000 -0.1625000 0.3875000), wk = 0.0030488 k( 266) = ( 0.3916667 -0.1750000 0.3916667), wk = 0.0030488 k( 267) = ( 0.3958333 -0.1875000 0.3958333), wk = 0.0030488 k( 268) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0030488 k( 269) = ( 0.4041667 -0.2125000 0.4041667), wk = 0.0030488 k( 270) = ( 0.4083333 -0.2250000 0.4083333), wk = 0.0030488 k( 271) = ( 0.4125000 -0.2375000 0.4125000), wk = 0.0030488 k( 272) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0030488 k( 273) = ( 0.4208333 -0.2625000 0.4208333), wk = 0.0030488 k( 274) = ( 0.4250000 -0.2750000 0.4250000), wk = 0.0030488 k( 275) = ( 0.4291667 -0.2875000 0.4291667), wk = 0.0030488 k( 276) = ( 0.4333333 -0.3000000 0.4333333), wk = 0.0030488 k( 277) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0030488 k( 278) = ( 0.4416667 -0.3250000 0.4416667), wk = 0.0030488 k( 279) = ( 0.4458333 -0.3375000 0.4458333), wk = 0.0030488 k( 280) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0030488 k( 281) = ( 0.4541667 -0.3625000 0.4541667), wk = 0.0030488 k( 282) = ( 0.4583333 -0.3750000 0.4583333), wk = 0.0030488 k( 283) = ( 0.4625000 -0.3875000 0.4625000), wk = 0.0030488 k( 284) = ( 0.4666667 -0.4000000 0.4666667), wk = 0.0030488 k( 285) = ( 0.4708333 -0.4125000 0.4708333), wk = 0.0030488 k( 286) = ( 0.4750000 -0.4250000 0.4750000), wk = 0.0030488 k( 287) = ( 0.4791667 -0.4375000 0.4791667), wk = 0.0030488 k( 288) = ( 0.4833333 -0.4500000 0.4833333), wk = 0.0030488 k( 289) = ( 0.4875000 -0.4625000 0.4875000), wk = 0.0030488 k( 290) = ( 0.4916667 -0.4750000 0.4916667), wk = 0.0030488 k( 291) = ( 0.4958333 -0.4875000 0.4958333), wk = 0.0030488 k( 292) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0030488 k( 293) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030488 k( 294) = ( 0.2428571 0.2428571 0.2571429), wk = 0.0030488 k( 295) = ( 0.2357143 0.2357143 0.2642857), wk = 0.0030488 k( 296) = ( 0.2285714 0.2285714 0.2714286), wk = 0.0030488 k( 297) = ( 0.2214286 0.2214286 0.2785714), wk = 0.0030488 k( 298) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0030488 k( 299) = ( 0.2071429 0.2071429 0.2928571), wk = 0.0030488 k( 300) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0030488 k( 301) = ( 0.1928571 0.1928571 0.3071429), wk = 0.0030488 k( 302) = ( 0.1857143 0.1857143 0.3142857), wk = 0.0030488 k( 303) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0030488 k( 304) = ( 0.1714286 0.1714286 0.3285714), wk = 0.0030488 k( 305) = ( 0.1642857 0.1642857 0.3357143), wk = 0.0030488 k( 306) = ( 0.1571429 0.1571429 0.3428571), wk = 0.0030488 k( 307) = ( 0.1500000 0.1500000 0.3500000), wk = 0.0030488 k( 308) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0030488 k( 309) = ( 0.1357143 0.1357143 0.3642857), wk = 0.0030488 k( 310) = ( 0.1285714 0.1285714 0.3714286), wk = 0.0030488 k( 311) = ( 0.1214286 0.1214286 0.3785714), wk = 0.0030488 k( 312) = ( 0.1142857 0.1142857 0.3857143), wk = 0.0030488 k( 313) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0030488 k( 314) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0030488 k( 315) = ( 0.0928571 0.0928571 0.4071429), wk = 0.0030488 k( 316) = ( 0.0857143 0.0857143 0.4142857), wk = 0.0030488 k( 317) = ( 0.0785714 0.0785714 0.4214286), wk = 0.0030488 k( 318) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0030488 k( 319) = ( 0.0642857 0.0642857 0.4357143), wk = 0.0030488 k( 320) = ( 0.0571429 0.0571429 0.4428571), wk = 0.0030488 k( 321) = ( 0.0500000 0.0500000 0.4500000), wk = 0.0030488 k( 322) = ( 0.0428571 0.0428571 0.4571429), wk = 0.0030488 k( 323) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0030488 k( 324) = ( 0.0285714 0.0285714 0.4714286), wk = 0.0030488 k( 325) = ( 0.0214286 0.0214286 0.4785714), wk = 0.0030488 k( 326) = ( 0.0142857 0.0142857 0.4857143), wk = 0.0030488 k( 327) = ( 0.0071429 0.0071429 0.4928571), wk = 0.0030488 k( 328) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030488 Dense grid: 32565 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11537 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 86, 40) NL pseudopotentials 0.07 Mb ( 43, 112) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 904) G-vector shells 0.00 Mb ( 194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 86, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Check: negative/imaginary core charge= -0.000015 0.000000 The potential is recalculated from file : ./C.save/charge-density.dat Starting wfc are 64 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.4 secs Computing kpt #: 8 total cpu time spent up to now is 3.6 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.2 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.5 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 5.9 secs Computing kpt #: 24 total cpu time spent up to now is 6.1 secs Computing kpt #: 25 total cpu time spent up to now is 6.3 secs Computing kpt #: 26 total cpu time spent up to now is 6.5 secs Computing kpt #: 27 total cpu time spent up to now is 6.7 secs Computing kpt #: 28 total cpu time spent up to now is 7.0 secs Computing kpt #: 29 total cpu time spent up to now is 7.2 secs Computing kpt #: 30 total cpu time spent up to now is 7.4 secs Computing kpt #: 31 total cpu time spent up to now is 7.6 secs Computing kpt #: 32 total cpu time spent up to now is 7.8 secs Computing kpt #: 33 total cpu time spent up to now is 7.9 secs Computing kpt #: 34 total cpu time spent up to now is 8.1 secs Computing kpt #: 35 total cpu time spent up to now is 8.3 secs Computing kpt #: 36 total cpu time spent up to now is 8.4 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.7 secs Computing kpt #: 39 total cpu time spent up to now is 8.8 secs Computing kpt #: 40 total cpu time spent up to now is 9.0 secs Computing kpt #: 41 total cpu time spent up to now is 9.1 secs Computing kpt #: 42 total cpu time spent up to now is 9.3 secs Computing kpt #: 43 total cpu time spent up to now is 9.4 secs Computing kpt #: 44 total cpu time spent up to now is 9.6 secs Computing kpt #: 45 total cpu time spent up to now is 9.7 secs Computing kpt #: 46 total cpu time spent up to now is 9.9 secs Computing kpt #: 47 total cpu time spent up to now is 10.1 secs Computing kpt #: 48 total cpu time spent up to now is 10.2 secs Computing kpt #: 49 total cpu time spent up to now is 10.4 secs Computing kpt #: 50 total cpu time spent up to now is 10.6 secs Computing kpt #: 51 total cpu time spent up to now is 10.9 secs Computing kpt #: 52 total cpu time spent up to now is 11.1 secs Computing kpt #: 53 total cpu time spent up to now is 11.5 secs Computing kpt #: 54 total cpu time spent up to now is 11.9 secs Computing kpt #: 55 total cpu time spent up to now is 12.1 secs Computing kpt #: 56 total cpu time spent up to now is 12.4 secs Computing kpt #: 57 total cpu time spent up to now is 12.9 secs Computing kpt #: 58 total cpu time spent up to now is 13.3 secs Computing kpt #: 59 total cpu time spent up to now is 13.6 secs Computing kpt #: 60 total cpu time spent up to now is 13.8 secs Computing kpt #: 61 total cpu time spent up to now is 14.0 secs Computing kpt #: 62 total cpu time spent up to now is 14.1 secs Computing kpt #: 63 total cpu time spent up to now is 14.3 secs Computing kpt #: 64 total cpu time spent up to now is 14.5 secs Computing kpt #: 65 total cpu time spent up to now is 14.7 secs Computing kpt #: 66 total cpu time spent up to now is 14.9 secs Computing kpt #: 67 total cpu time spent up to now is 15.1 secs Computing kpt #: 68 total cpu time spent up to now is 15.3 secs Computing kpt #: 69 total cpu time spent up to now is 15.5 secs Computing kpt #: 70 total cpu time spent up to now is 16.0 secs Computing kpt #: 71 total cpu time spent up to now is 16.2 secs Computing kpt #: 72 total cpu time spent up to now is 16.4 secs Computing kpt #: 73 total cpu time spent up to now is 16.5 secs Computing kpt #: 74 total cpu time spent up to now is 16.7 secs Computing kpt #: 75 total cpu time spent up to now is 16.9 secs Computing kpt #: 76 total cpu time spent up to now is 17.1 secs Computing kpt #: 77 total cpu time spent up to now is 17.3 secs Computing kpt #: 78 total cpu time spent up to now is 17.5 secs Computing kpt #: 79 total cpu time spent up to now is 17.7 secs Computing kpt #: 80 total cpu time spent up to now is 17.9 secs Computing kpt #: 81 total cpu time spent up to now is 18.1 secs Computing kpt #: 82 total cpu time spent up to now is 18.3 secs Computing kpt #: 83 total cpu time spent up to now is 18.5 secs Computing kpt #: 84 total cpu time spent up to now is 18.7 secs Computing kpt #: 85 total cpu time spent up to now is 18.9 secs Computing kpt #: 86 total cpu time spent up to now is 19.1 secs Computing kpt #: 87 total cpu time spent up to now is 19.3 secs Computing kpt #: 88 total cpu time spent up to now is 19.5 secs Computing kpt #: 89 total cpu time spent up to now is 19.7 secs Computing kpt #: 90 total cpu time spent up to now is 19.9 secs Computing kpt #: 91 total cpu time spent up to now is 20.1 secs Computing kpt #: 92 total cpu time spent up to now is 20.3 secs Computing kpt #: 93 total cpu time spent up to now is 20.5 secs Computing kpt #: 94 total cpu time spent up to now is 20.7 secs Computing kpt #: 95 total cpu time spent up to now is 20.9 secs Computing kpt #: 96 total cpu time spent up to now is 21.1 secs Computing kpt #: 97 total cpu time spent up to now is 21.3 secs Computing kpt #: 98 total cpu time spent up to now is 21.5 secs Computing kpt #: 99 total cpu time spent up to now is 21.7 secs Computing kpt #: 100 total cpu time spent up to now is 21.8 secs Computing kpt #: 101 total cpu time spent up to now is 22.0 secs Computing kpt #: 102 total cpu time spent up to now is 22.2 secs Computing kpt #: 103 total cpu time spent up to now is 22.4 secs Computing kpt #: 104 total cpu time spent up to now is 22.6 secs Computing kpt #: 105 total cpu time spent up to now is 22.8 secs Computing kpt #: 106 total cpu time spent up to now is 23.0 secs Computing kpt #: 107 total cpu time spent up to now is 23.2 secs Computing kpt #: 108 total cpu time spent up to now is 23.4 secs Computing kpt #: 109 total cpu time spent up to now is 23.6 secs Computing kpt #: 110 total cpu time spent up to now is 23.8 secs Computing kpt #: 111 total cpu time spent up to now is 24.0 secs Computing kpt #: 112 total cpu time spent up to now is 24.2 secs Computing kpt #: 113 total cpu time spent up to now is 24.4 secs Computing kpt #: 114 total cpu time spent up to now is 24.6 secs Computing kpt #: 115 total cpu time spent up to now is 24.8 secs Computing kpt #: 116 total cpu time spent up to now is 25.0 secs Computing kpt #: 117 total cpu time spent up to now is 25.2 secs Computing kpt #: 118 total cpu time spent up to now is 25.4 secs Computing kpt #: 119 total cpu time spent up to now is 25.6 secs Computing kpt #: 120 total cpu time spent up to now is 25.8 secs Computing kpt #: 121 total cpu time spent up to now is 26.0 secs Computing kpt #: 122 total cpu time spent up to now is 26.2 secs Computing kpt #: 123 total cpu time spent up to now is 26.4 secs Computing kpt #: 124 total cpu time spent up to now is 26.6 secs Computing kpt #: 125 total cpu time spent up to now is 26.8 secs Computing kpt #: 126 total cpu time spent up to now is 27.0 secs Computing kpt #: 127 total cpu time spent up to now is 27.2 secs Computing kpt #: 128 total cpu time spent up to now is 27.4 secs Computing kpt #: 129 total cpu time spent up to now is 27.8 secs Computing kpt #: 130 total cpu time spent up to now is 28.0 secs Computing kpt #: 131 total cpu time spent up to now is 28.2 secs Computing kpt #: 132 total cpu time spent up to now is 28.5 secs Computing kpt #: 133 total cpu time spent up to now is 28.7 secs Computing kpt #: 134 total cpu time spent up to now is 28.9 secs Computing kpt #: 135 total cpu time spent up to now is 29.2 secs Computing kpt #: 136 total cpu time spent up to now is 29.4 secs Computing kpt #: 137 total cpu time spent up to now is 29.6 secs Computing kpt #: 138 total cpu time spent up to now is 29.8 secs Computing kpt #: 139 total cpu time spent up to now is 30.1 secs Computing kpt #: 140 total cpu time spent up to now is 30.3 secs Computing kpt #: 141 total cpu time spent up to now is 30.5 secs Computing kpt #: 142 total cpu time spent up to now is 30.7 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 31.5 secs Computing kpt #: 147 total cpu time spent up to now is 31.7 secs Computing kpt #: 148 total cpu time spent up to now is 31.9 secs Computing kpt #: 149 total cpu time spent up to now is 32.0 secs Computing kpt #: 150 total cpu time spent up to now is 32.2 secs Computing kpt #: 151 total cpu time spent up to now is 32.4 secs Computing kpt #: 152 total cpu time spent up to now is 32.6 secs Computing kpt #: 153 total cpu time spent up to now is 32.7 secs Computing kpt #: 154 total cpu time spent up to now is 32.9 secs Computing kpt #: 155 total cpu time spent up to now is 33.1 secs Computing kpt #: 156 total cpu time spent up to now is 33.3 secs Computing kpt #: 157 total cpu time spent up to now is 33.5 secs Computing kpt #: 158 total cpu time spent up to now is 33.7 secs Computing kpt #: 159 total cpu time spent up to now is 33.9 secs Computing kpt #: 160 total cpu time spent up to now is 34.1 secs Computing kpt #: 161 total cpu time spent up to now is 34.4 secs Computing kpt #: 162 total cpu time spent up to now is 34.7 secs Computing kpt #: 163 total cpu time spent up to now is 35.0 secs Computing kpt #: 164 total cpu time spent up to now is 35.4 secs Computing kpt #: 165 total cpu time spent up to now is 35.7 secs Computing kpt #: 166 total cpu time spent up to now is 36.1 secs Computing kpt #: 167 total cpu time spent up to now is 36.6 secs Computing kpt #: 168 total cpu time spent up to now is 36.9 secs Computing kpt #: 169 total cpu time spent up to now is 37.2 secs Computing kpt #: 170 total cpu time spent up to now is 37.5 secs Computing kpt #: 171 total cpu time spent up to now is 37.7 secs Computing kpt #: 172 total cpu time spent up to now is 38.0 secs Computing kpt #: 173 total cpu time spent up to now is 38.4 secs Computing kpt #: 174 total cpu time spent up to now is 38.7 secs Computing kpt #: 175 total cpu time spent up to now is 39.1 secs Computing kpt #: 176 total cpu time spent up to now is 39.3 secs Computing kpt #: 177 total cpu time spent up to now is 39.7 secs Computing kpt #: 178 total cpu time spent up to now is 39.9 secs Computing kpt #: 179 total cpu time spent up to now is 40.1 secs Computing kpt #: 180 total cpu time spent up to now is 40.4 secs Computing kpt #: 181 total cpu time spent up to now is 40.6 secs Computing kpt #: 182 total cpu time spent up to now is 41.0 secs Computing kpt #: 183 total cpu time spent up to now is 41.4 secs Computing kpt #: 184 total cpu time spent up to now is 41.6 secs Computing kpt #: 185 total cpu time spent up to now is 41.9 secs Computing kpt #: 186 total cpu time spent up to now is 42.1 secs Computing kpt #: 187 total cpu time spent up to now is 42.3 secs Computing kpt #: 188 total cpu time spent up to now is 42.6 secs Computing kpt #: 189 total cpu time spent up to now is 42.8 secs Computing kpt #: 190 total cpu time spent up to now is 43.0 secs Computing kpt #: 191 total cpu time spent up to now is 43.2 secs Computing kpt #: 192 total cpu time spent up to now is 43.5 secs Computing kpt #: 193 total cpu time spent up to now is 43.7 secs Computing kpt #: 194 total cpu time spent up to now is 43.9 secs Computing kpt #: 195 total cpu time spent up to now is 44.1 secs Computing kpt #: 196 total cpu time spent up to now is 44.4 secs Computing kpt #: 197 total cpu time spent up to now is 44.6 secs Computing kpt #: 198 total cpu time spent up to now is 44.8 secs Computing kpt #: 199 total cpu time spent up to now is 45.0 secs Computing kpt #: 200 total cpu time spent up to now is 45.3 secs Computing kpt #: 201 total cpu time spent up to now is 45.5 secs Computing kpt #: 202 total cpu time spent up to now is 45.8 secs Computing kpt #: 203 total cpu time spent up to now is 46.0 secs Computing kpt #: 204 total cpu time spent up to now is 46.2 secs Computing kpt #: 205 total cpu time spent up to now is 46.3 secs Computing kpt #: 206 total cpu time spent up to now is 46.5 secs Computing kpt #: 207 total cpu time spent up to now is 46.7 secs Computing kpt #: 208 total cpu time spent up to now is 46.8 secs Computing kpt #: 209 total cpu time spent up to now is 47.0 secs Computing kpt #: 210 total cpu time spent up to now is 47.2 secs Computing kpt #: 211 total cpu time spent up to now is 47.3 secs Computing kpt #: 212 total cpu time spent up to now is 47.5 secs Computing kpt #: 213 total cpu time spent up to now is 47.6 secs Computing kpt #: 214 total cpu time spent up to now is 47.8 secs Computing kpt #: 215 total cpu time spent up to now is 48.0 secs Computing kpt #: 216 total cpu time spent up to now is 48.1 secs Computing kpt #: 217 total cpu time spent up to now is 48.3 secs Computing kpt #: 218 total cpu time spent up to now is 48.4 secs Computing kpt #: 219 total cpu time spent up to now is 48.6 secs Computing kpt #: 220 total cpu time spent up to now is 48.7 secs Computing kpt #: 221 total cpu time spent up to now is 48.9 secs Computing kpt #: 222 total cpu time spent up to now is 49.0 secs Computing kpt #: 223 total cpu time spent up to now is 49.2 secs Computing kpt #: 224 total cpu time spent up to now is 49.3 secs Computing kpt #: 225 total cpu time spent up to now is 49.5 secs Computing kpt #: 226 total cpu time spent up to now is 49.6 secs Computing kpt #: 227 total cpu time spent up to now is 49.8 secs Computing kpt #: 228 total cpu time spent up to now is 49.9 secs Computing kpt #: 229 total cpu time spent up to now is 50.1 secs Computing kpt #: 230 total cpu time spent up to now is 50.2 secs Computing kpt #: 231 total cpu time spent up to now is 50.4 secs Computing kpt #: 232 total cpu time spent up to now is 50.5 secs Computing kpt #: 233 total cpu time spent up to now is 50.6 secs Computing kpt #: 234 total cpu time spent up to now is 51.1 secs Computing kpt #: 235 total cpu time spent up to now is 51.2 secs Computing kpt #: 236 total cpu time spent up to now is 51.4 secs Computing kpt #: 237 total cpu time spent up to now is 51.5 secs Computing kpt #: 238 total cpu time spent up to now is 51.7 secs Computing kpt #: 239 total cpu time spent up to now is 51.8 secs Computing kpt #: 240 total cpu time spent up to now is 52.0 secs Computing kpt #: 241 total cpu time spent up to now is 52.1 secs Computing kpt #: 242 total cpu time spent up to now is 52.3 secs Computing kpt #: 243 total cpu time spent up to now is 52.4 secs Computing kpt #: 244 total cpu time spent up to now is 52.6 secs Computing kpt #: 245 total cpu time spent up to now is 52.7 secs Computing kpt #: 246 total cpu time spent up to now is 52.9 secs Computing kpt #: 247 total cpu time spent up to now is 53.1 secs Computing kpt #: 248 total cpu time spent up to now is 53.2 secs Computing kpt #: 249 total cpu time spent up to now is 53.4 secs Computing kpt #: 250 total cpu time spent up to now is 53.5 secs Computing kpt #: 251 total cpu time spent up to now is 53.7 secs Computing kpt #: 252 total cpu time spent up to now is 53.8 secs Computing kpt #: 253 total cpu time spent up to now is 54.0 secs Computing kpt #: 254 total cpu time spent up to now is 54.2 secs Computing kpt #: 255 total cpu time spent up to now is 54.3 secs Computing kpt #: 256 total cpu time spent up to now is 54.5 secs Computing kpt #: 257 total cpu time spent up to now is 54.7 secs Computing kpt #: 258 total cpu time spent up to now is 54.8 secs Computing kpt #: 259 total cpu time spent up to now is 55.0 secs Computing kpt #: 260 total cpu time spent up to now is 55.2 secs Computing kpt #: 261 total cpu time spent up to now is 55.3 secs Computing kpt #: 262 total cpu time spent up to now is 55.5 secs Computing kpt #: 263 total cpu time spent up to now is 55.7 secs Computing kpt #: 264 total cpu time spent up to now is 55.9 secs Computing kpt #: 265 total cpu time spent up to now is 56.0 secs Computing kpt #: 266 total cpu time spent up to now is 56.2 secs Computing kpt #: 267 total cpu time spent up to now is 56.4 secs Computing kpt #: 268 total cpu time spent up to now is 56.6 secs Computing kpt #: 269 total cpu time spent up to now is 56.7 secs Computing kpt #: 270 total cpu time spent up to now is 56.9 secs Computing kpt #: 271 total cpu time spent up to now is 57.1 secs Computing kpt #: 272 total cpu time spent up to now is 57.3 secs Computing kpt #: 273 total cpu time spent up to now is 57.5 secs Computing kpt #: 274 total cpu time spent up to now is 57.7 secs Computing kpt #: 275 total cpu time spent up to now is 57.9 secs Computing kpt #: 276 total cpu time spent up to now is 58.1 secs Computing kpt #: 277 total cpu time spent up to now is 58.2 secs Computing kpt #: 278 total cpu time spent up to now is 58.4 secs Computing kpt #: 279 total cpu time spent up to now is 58.6 secs Computing kpt #: 280 total cpu time spent up to now is 58.8 secs Computing kpt #: 281 total cpu time spent up to now is 59.0 secs Computing kpt #: 282 total cpu time spent up to now is 59.2 secs Computing kpt #: 283 total cpu time spent up to now is 59.4 secs Computing kpt #: 284 total cpu time spent up to now is 59.6 secs Computing kpt #: 285 total cpu time spent up to now is 59.8 secs Computing kpt #: 286 total cpu time spent up to now is 59.9 secs Computing kpt #: 287 total cpu time spent up to now is 60.1 secs Computing kpt #: 288 total cpu time spent up to now is 60.3 secs Computing kpt #: 289 total cpu time spent up to now is 60.5 secs Computing kpt #: 290 total cpu time spent up to now is 60.7 secs Computing kpt #: 291 total cpu time spent up to now is 60.9 secs Computing kpt #: 292 total cpu time spent up to now is 61.1 secs Computing kpt #: 293 total cpu time spent up to now is 61.3 secs Computing kpt #: 294 total cpu time spent up to now is 61.4 secs Computing kpt #: 295 total cpu time spent up to now is 61.5 secs Computing kpt #: 296 total cpu time spent up to now is 61.7 secs Computing kpt #: 297 total cpu time spent up to now is 61.8 secs Computing kpt #: 298 total cpu time spent up to now is 62.0 secs Computing kpt #: 299 total cpu time spent up to now is 62.1 secs Computing kpt #: 300 total cpu time spent up to now is 62.3 secs Computing kpt #: 301 total cpu time spent up to now is 62.4 secs Computing kpt #: 302 total cpu time spent up to now is 62.6 secs Computing kpt #: 303 total cpu time spent up to now is 62.7 secs Computing kpt #: 304 total cpu time spent up to now is 62.9 secs Computing kpt #: 305 total cpu time spent up to now is 63.0 secs Computing kpt #: 306 total cpu time spent up to now is 63.2 secs Computing kpt #: 307 total cpu time spent up to now is 63.4 secs Computing kpt #: 308 total cpu time spent up to now is 63.5 secs Computing kpt #: 309 total cpu time spent up to now is 63.7 secs Computing kpt #: 310 total cpu time spent up to now is 63.9 secs Computing kpt #: 311 total cpu time spent up to now is 64.0 secs Computing kpt #: 312 total cpu time spent up to now is 64.2 secs Computing kpt #: 313 total cpu time spent up to now is 64.4 secs Computing kpt #: 314 total cpu time spent up to now is 64.5 secs Computing kpt #: 315 total cpu time spent up to now is 64.7 secs Computing kpt #: 316 total cpu time spent up to now is 64.9 secs Computing kpt #: 317 total cpu time spent up to now is 65.1 secs Computing kpt #: 318 total cpu time spent up to now is 65.2 secs Computing kpt #: 319 total cpu time spent up to now is 65.4 secs Computing kpt #: 320 total cpu time spent up to now is 65.6 secs Computing kpt #: 321 total cpu time spent up to now is 65.8 secs Computing kpt #: 322 total cpu time spent up to now is 65.9 secs Computing kpt #: 323 total cpu time spent up to now is 66.1 secs Computing kpt #: 324 total cpu time spent up to now is 66.3 secs Computing kpt #: 325 total cpu time spent up to now is 66.5 secs Computing kpt #: 326 total cpu time spent up to now is 66.7 secs Computing kpt #: 327 total cpu time spent up to now is 66.9 secs Computing kpt #: 328 total cpu time spent up to now is 67.1 secs ethr = 3.13E-08, avg # of iterations = 20.9 total cpu time spent up to now is 67.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -8.5382 -8.5382 -0.7070 -0.7070 -0.7061 -0.7061 -0.7060 -0.7060 1.6128 1.6128 2.8177 2.8177 2.8194 2.8194 2.8194 2.8194 3.4577 3.4577 3.4577 3.4577 6.4260 6.4260 6.4279 6.4279 6.4280 6.4280 8.8792 8.8792 10.9420 10.9420 10.9420 10.9420 16.3253 16.3253 16.3345 16.3345 16.3345 16.3345 19.8765 19.8765 k = 0.0072-0.0051 0.0089 ( 1473 PWs) bands (ev): -8.5371 -8.5371 -0.7120 -0.7120 -0.7114 -0.7114 -0.7054 -0.7054 1.6147 1.6147 2.8137 2.8137 2.8198 2.8198 2.8260 2.8260 3.4543 3.4543 3.4617 3.4617 6.4280 6.4280 6.4327 6.4327 6.4344 6.4344 8.8775 8.8775 10.9336 10.9336 10.9423 10.9423 16.3274 16.3274 16.3350 16.3350 16.3420 16.3420 19.8658 19.8659 k = 0.0145-0.0102 0.0177 ( 1465 PWs) bands (ev): -8.5336 -8.5336 -0.7278 -0.7278 -0.7270 -0.7270 -0.7027 -0.7027 1.6202 1.6202 2.7988 2.7988 2.8226 2.8226 2.8470 2.8470 3.4442 3.4442 3.4735 3.4735 6.4308 6.4308 6.4491 6.4491 6.4546 6.4546 8.8718 8.8718 10.9087 10.9087 10.9433 10.9433 16.3293 16.3293 16.3362 16.3362 16.3677 16.3677 19.8293 19.8293 k = 0.0217-0.0154 0.0266 ( 1457 PWs) bands (ev): -8.5278 -8.5278 -0.7537 -0.7537 -0.7525 -0.7525 -0.6981 -0.6981 1.6286 1.6286 2.7741 2.7741 2.8272 2.8272 2.8816 2.8816 3.4280 3.4280 3.4933 3.4933 6.4352 6.4352 6.4760 6.4760 6.4879 6.4879 8.8620 8.8620 10.8682 10.8682 10.9447 10.9447 16.3309 16.3309 16.3385 16.3385 16.4110 16.4110 19.7711 19.7711 k = 0.0290-0.0205 0.0355 ( 1457 PWs) bands (ev): -8.5197 -8.5197 -0.7893 -0.7893 -0.7874 -0.7874 -0.6916 -0.6916 1.6391 1.6391 2.7402 2.7402 2.8336 2.8336 2.9292 2.9292 3.4065 3.4065 3.5211 3.5211 6.4412 6.4412 6.5128 6.5128 6.5337 6.5337 8.8474 8.8474 10.8136 10.8136 10.9467 10.9467 16.3322 16.3322 16.3420 16.3420 16.4702 16.4702 19.6946 19.6946 k = 0.0362-0.0256 0.0444 ( 1457 PWs) bands (ev): -8.5094 -8.5094 -0.8335 -0.8335 -0.8309 -0.8309 -0.6834 -0.6834 1.6503 1.6503 2.6977 2.6977 2.8419 2.8419 2.9891 2.9891 3.3810 3.3810 3.5569 3.5569 6.4491 6.4491 6.5589 6.5589 6.5911 6.5911 8.8276 8.8276 10.7468 10.7468 10.9493 10.9493 16.3336 16.3336 16.3468 16.3468 16.5438 16.5438 19.6036 19.6036 k = 0.0435-0.0307 0.0532 ( 1457 PWs) bands (ev): -8.4967 -8.4967 -0.8855 -0.8855 -0.8821 -0.8821 -0.6733 -0.6733 1.6609 1.6609 2.6475 2.6475 2.8520 2.8520 3.0604 3.0604 3.3528 3.3528 3.6008 3.6008 6.4586 6.4586 6.6134 6.6134 6.6590 6.6590 8.8016 8.8016 10.6704 10.6704 10.9524 10.9524 16.3350 16.3350 16.3529 16.3529 16.6301 16.6301 19.5012 19.5012 k = 0.0507-0.0359 0.0621 ( 1457 PWs) bands (ev): -8.4818 -8.4818 -0.9443 -0.9443 -0.9402 -0.9402 -0.6614 -0.6614 1.6696 1.6696 2.5902 2.5902 2.8639 2.8639 3.1421 3.1421 3.3232 3.3232 3.6527 3.6527 6.4698 6.4698 6.6754 6.6754 6.7366 6.7366 8.7685 8.7685 10.5868 10.5868 10.9561 10.9561 16.3365 16.3365 16.3602 16.3602 16.7274 16.7274 19.3905 19.3905 k = 0.0580-0.0410 0.0710 ( 1461 PWs) bands (ev): -8.4645 -8.4645 -1.0091 -1.0091 -1.0044 -1.0044 -0.6476 -0.6476 1.6748 1.6748 2.5267 2.5267 2.8775 2.8775 3.2335 3.2335 3.2939 3.2939 3.7126 3.7126 6.4828 6.4828 6.7440 6.7440 6.8228 6.8228 8.7270 8.7270 10.4989 10.4989 10.9603 10.9603 16.3381 16.3381 16.3687 16.3687 16.8338 16.8338 19.2738 19.2738 k = 0.0652-0.0461 0.0799 ( 1461 PWs) bands (ev): -8.4450 -8.4450 -1.0788 -1.0788 -1.0736 -1.0736 -0.6321 -0.6321 1.6753 1.6753 2.4577 2.4577 2.8930 2.8930 3.2661 3.2661 3.3336 3.3336 3.7802 3.7802 6.4974 6.4974 6.8182 6.8182 6.9167 6.9167 8.6756 8.6756 10.4098 10.4098 10.9650 10.9650 16.3399 16.3399 16.3783 16.3783 16.9477 16.9477 19.1531 19.1531 k = 0.0725-0.0512 0.0887 ( 1461 PWs) bands (ev): -8.4231 -8.4231 -1.1527 -1.1527 -1.1472 -1.1472 -0.6148 -0.6148 1.6700 1.6700 2.3842 2.3842 2.9102 2.9102 3.2414 3.2414 3.4416 3.4416 3.8555 3.8555 6.5137 6.5137 6.8971 6.8971 7.0174 7.0174 8.6130 8.6130 10.3224 10.3224 10.9703 10.9703 16.3418 16.3418 16.3890 16.3890 17.0673 17.0673 19.0300 19.0300 k = 0.0797-0.0564 0.0976 ( 1461 PWs) bands (ev): -8.3990 -8.3990 -1.2301 -1.2301 -1.2244 -1.2244 -0.5956 -0.5956 1.6580 1.6580 2.3066 2.3066 2.9291 2.9291 3.2206 3.2206 3.5568 3.5568 3.9382 3.9382 6.5317 6.5317 6.9797 6.9797 7.1240 7.1240 8.5378 8.5378 10.2392 10.2392 10.9761 10.9761 16.3438 16.3438 16.4007 16.4007 17.1911 17.1911 18.9060 18.9060 k = 0.0870-0.0615 0.1065 ( 1461 PWs) bands (ev): -8.3726 -8.3726 -1.3103 -1.3103 -1.3045 -1.3045 -0.5747 -0.5747 1.6388 1.6388 2.2258 2.2258 2.9497 2.9497 3.2048 3.2048 3.6784 3.6784 4.0278 4.0278 6.5514 6.5514 7.0652 7.0652 7.2358 7.2358 8.4490 8.4490 10.1624 10.1624 10.9823 10.9823 16.3459 16.3459 16.4136 16.4136 17.3176 17.3176 18.7821 18.7821 k = 0.0942-0.0666 0.1154 ( 1453 PWs) bands (ev): -8.3439 -8.3439 -1.3928 -1.3928 -1.3869 -1.3869 -0.5520 -0.5520 1.6121 1.6121 2.1423 2.1423 2.9720 2.9720 3.1945 3.1945 3.8059 3.8059 4.1239 4.1239 6.5726 6.5726 7.1529 7.1529 7.3522 7.3522 8.3460 8.3460 10.0937 10.0937 10.9891 10.9891 16.3482 16.3482 16.4275 16.4275 17.4456 17.4456 18.6595 18.6595 k = 0.1014-0.0717 0.1242 ( 1453 PWs) bands (ev): -8.3129 -8.3129 -1.4769 -1.4769 -1.4712 -1.4712 -0.5276 -0.5276 1.5781 1.5781 2.0565 2.0565 2.9959 2.9959 3.1900 3.1900 3.9387 3.9387 4.2262 4.2262 6.5955 6.5955 7.2417 7.2417 7.4725 7.4725 8.2291 8.2291 10.0338 10.0338 10.9963 10.9963 16.3505 16.3505 16.4423 16.4423 17.5737 17.5737 18.5389 18.5389 k = 0.1087-0.0769 0.1331 ( 1457 PWs) bands (ev): -8.2797 -8.2797 -1.5624 -1.5624 -1.5569 -1.5569 -0.5014 -0.5014 1.5370 1.5370 1.9692 1.9692 3.0213 3.0213 3.1914 3.1914 4.0763 4.0763 4.3340 4.3340 6.6200 6.6200 7.3309 7.3309 7.5961 7.5961 8.0987 8.0987 9.9829 9.9829 11.0040 11.0040 16.3528 16.3528 16.4582 16.4582 17.7009 17.7009 18.4211 18.4211 k = 0.1159-0.0820 0.1420 ( 1457 PWs) bands (ev): -8.2442 -8.2442 -1.6487 -1.6487 -1.6435 -1.6435 -0.4735 -0.4735 1.4895 1.4895 1.8805 1.8805 3.0483 3.0483 3.1986 3.1986 4.2183 4.2183 4.4471 4.4471 6.6460 6.6460 7.4197 7.4197 7.7226 7.7226 7.9560 7.9560 9.9407 9.9407 11.0122 11.0122 16.3551 16.3551 16.4750 16.4750 17.8261 17.8261 18.3071 18.3071 k = 0.1232-0.0871 0.1509 ( 1465 PWs) bands (ev): -8.2065 -8.2065 -1.7356 -1.7356 -1.7308 -1.7308 -0.4440 -0.4440 1.4361 1.4361 1.7910 1.7910 3.0767 3.0767 3.2113 3.2113 4.3643 4.3643 4.5647 4.5647 6.6735 6.6735 7.5076 7.5076 7.8025 7.8025 7.8516 7.8516 9.9062 9.9062 11.0207 11.0207 16.3575 16.3575 16.4928 16.4928 17.9484 17.9484 18.1973 18.1974 k = 0.1304-0.0922 0.1597 ( 1457 PWs) bands (ev): -8.1664 -8.1664 -1.8228 -1.8228 -1.8183 -1.8183 -0.4127 -0.4127 1.3778 1.3778 1.7010 1.7010 3.1065 3.1065 3.2291 3.2291 4.5141 4.5141 4.6868 4.6868 6.7026 6.7026 7.5937 7.5937 7.6395 7.6395 7.9827 7.9827 9.8788 9.8788 11.0297 11.0297 16.3598 16.3598 16.5115 16.5115 18.0673 18.0673 18.0927 18.0927 k = 0.1377-0.0974 0.1686 ( 1457 PWs) bands (ev): -8.1242 -8.1242 -1.9100 -1.9100 -1.9058 -1.9058 -0.3798 -0.3798 1.3153 1.3153 1.6108 1.6108 3.1376 3.1376 3.2517 3.2517 4.6672 4.6672 4.8123 4.8123 6.7332 6.7332 7.4687 7.4687 7.6773 7.6773 8.1153 8.1153 9.8574 9.8574 11.0393 11.0393 16.3620 16.3620 16.5312 16.5312 17.9938 17.9938 18.1816 18.1816 k = 0.1449-0.1025 0.1775 ( 1457 PWs) bands (ev): -8.0797 -8.0797 -1.9969 -1.9969 -1.9931 -1.9931 -0.3454 -0.3454 1.2491 1.2491 1.5207 1.5207 3.1698 3.1698 3.2786 3.2786 4.8233 4.8233 4.9412 4.9412 6.7652 6.7652 7.2914 7.2914 7.7578 7.7578 8.2492 8.2492 9.8409 9.8409 11.0492 11.0492 16.3642 16.3642 16.5517 16.5517 17.9012 17.9012 18.2909 18.2909 k = 0.1522-0.1076 0.1864 ( 1445 PWs) bands (ev): -8.0329 -8.0329 -2.0834 -2.0834 -2.0800 -2.0800 -0.3093 -0.3093 1.1802 1.1802 1.4310 1.4310 3.2030 3.2030 3.3095 3.3095 4.9824 4.9824 5.0730 5.0730 6.7987 6.7987 7.1089 7.1089 7.8347 7.8347 8.3842 8.3842 9.8285 9.8285 11.0597 11.0597 16.3662 16.3662 16.5733 16.5733 17.8154 17.8154 18.3950 18.3950 k = 0.1594-0.1127 0.1952 ( 1445 PWs) bands (ev): -7.9840 -7.9840 -2.1694 -2.1694 -2.1664 -2.1664 -0.2719 -0.2719 1.1090 1.1090 1.3419 1.3419 3.2371 3.2371 3.3440 3.3440 5.1439 5.1439 5.2071 5.2071 6.8335 6.8335 6.9224 6.9224 7.9071 7.9071 8.5198 8.5198 9.8194 9.8194 11.0706 11.0706 16.3681 16.3681 16.5959 16.5959 17.7370 17.7370 18.4927 18.4927 k = 0.1667-0.1179 0.2041 ( 1445 PWs) bands (ev): -7.9328 -7.9328 -2.2546 -2.2546 -2.2519 -2.2519 -0.2330 -0.2330 1.0361 1.0361 1.2537 1.2537 3.2718 3.2718 3.3819 3.3819 5.3079 5.3079 5.3432 5.3432 6.7330 6.7330 6.8697 6.8697 7.9745 7.9745 8.6557 8.6557 9.8128 9.8128 11.0821 11.0821 16.3698 16.3698 16.6195 16.6195 17.6663 17.6663 18.5840 18.5840 k = 0.1739-0.1230 0.2130 ( 1445 PWs) bands (ev): -7.8795 -7.8795 -2.3389 -2.3389 -2.3366 -2.3366 -0.1929 -0.1929 0.9620 0.9620 1.1666 1.1666 3.3068 3.3068 3.4228 3.4228 5.4740 5.4740 5.4810 5.4810 6.5417 6.5417 6.9072 6.9072 8.0364 8.0364 8.7918 8.7918 9.8083 9.8083 11.0940 11.0940 16.3712 16.3712 16.6443 16.6443 17.6038 17.6038 18.6686 18.6686 k = 0.1812-0.1281 0.2219 ( 1445 PWs) bands (ev): -7.8240 -7.8240 -2.4223 -2.4223 -2.4203 -2.4203 -0.1517 -0.1517 0.8871 0.8871 1.0809 1.0809 3.3418 3.3418 3.4666 3.4666 5.6199 5.6199 5.6422 5.6422 6.3496 6.3496 6.9459 6.9459 8.0922 8.0922 8.9276 8.9276 9.8051 9.8051 11.1065 11.1065 16.3723 16.3723 16.6705 16.6705 17.5497 17.5497 18.7463 18.7463 k = 0.1884-0.1332 0.2307 ( 1449 PWs) bands (ev): -7.7663 -7.7663 -2.5046 -2.5046 -2.5029 -2.5029 -0.1096 -0.1096 0.8118 0.8118 0.9969 0.9969 3.3762 3.3762 3.5131 3.5131 5.7600 5.7600 5.8123 5.8123 6.1577 6.1577 6.9858 6.9858 8.1414 8.1414 9.0631 9.0631 9.8030 9.8030 11.1196 11.1196 16.3731 16.3731 16.6983 16.6983 17.5041 17.5041 18.7946 18.7946 k = 0.1957-0.1383 0.2396 ( 1449 PWs) bands (ev): -7.7064 -7.7064 -2.5857 -2.5857 -2.5842 -2.5842 -0.0669 -0.0669 0.7363 0.7363 0.9152 0.9152 3.4095 3.4095 3.5620 3.5620 5.9004 5.9004 5.9670 5.9670 5.9840 5.9840 7.0270 7.0270 8.1837 8.1837 9.1978 9.1978 9.8013 9.8013 11.1334 11.1334 16.3735 16.3735 16.7280 16.7280 17.4672 17.4672 18.7139 18.7139 k = 0.2029-0.1435 0.2485 ( 1445 PWs) bands (ev): -7.6444 -7.6444 -2.6654 -2.6654 -2.6643 -2.6643 -0.0240 -0.0240 0.6610 0.6610 0.8361 0.8361 3.4406 3.4406 3.6134 3.6134 5.7789 5.7789 6.0411 6.0411 6.1572 6.1572 7.0693 7.0693 8.2186 8.2186 9.3316 9.3316 9.7997 9.7997 11.1477 11.1477 16.3735 16.3735 16.7600 16.7600 17.4387 17.4387 18.6310 18.6310 k = 0.2101-0.1486 0.2574 ( 1445 PWs) bands (ev): -7.5803 -7.5803 -2.7438 -2.7438 -2.7429 -2.7429 0.0182 0.0182 0.5860 0.5860 0.7606 0.7606 3.4685 3.4685 3.6669 3.6669 5.5949 5.5949 6.1816 6.1816 6.3318 6.3318 7.1126 7.1126 8.2459 8.2459 9.4643 9.4643 9.7979 9.7979 11.1629 11.1629 16.3730 16.3730 16.7947 16.7947 17.4185 17.4185 18.5462 18.5462 k = 0.2174-0.1537 0.2662 ( 1445 PWs) bands (ev): -7.5140 -7.5140 -2.8208 -2.8208 -2.8201 -2.8201 0.0584 0.0584 0.5116 0.5116 0.6900 0.6900 3.4913 3.4913 3.7226 3.7226 5.4171 5.4171 6.3216 6.3216 6.5075 6.5075 7.1571 7.1571 8.2653 8.2653 9.5955 9.5955 9.7955 9.7955 11.1787 11.1787 16.3720 16.3720 16.8326 16.8326 17.4062 17.4062 18.4599 18.4599 k = 0.2246-0.1588 0.2751 ( 1453 PWs) bands (ev): -7.4457 -7.4457 -2.8964 -2.8964 -2.8959 -2.8959 0.0946 0.0946 0.4380 0.4380 0.6265 0.6265 3.5067 3.5067 3.7803 3.7803 5.2478 5.2478 6.4607 6.4607 6.6841 6.6841 7.2026 7.2026 8.2766 8.2766 9.7250 9.7250 9.7922 9.7922 11.1954 11.1954 16.3703 16.3703 16.8740 16.8740 17.4014 17.4014 18.3725 18.3725 k = 0.2319-0.1640 0.2840 ( 1453 PWs) bands (ev): -7.3753 -7.3753 -2.9703 -2.9703 -2.9700 -2.9700 0.1228 0.1228 0.3653 0.3653 0.5740 0.5740 3.5115 3.5115 3.8399 3.8399 5.0910 5.0910 6.5985 6.5985 6.8615 6.8615 7.2493 7.2493 8.2798 8.2798 9.7877 9.7877 9.8526 9.8526 11.2130 11.2130 16.3680 16.3680 16.9193 16.9193 17.4036 17.4036 18.2846 18.2846 k = 0.2391-0.1691 0.2929 ( 1453 PWs) bands (ev): -7.3029 -7.3029 -3.0427 -3.0427 -3.0425 -3.0425 0.1373 0.1373 0.2937 0.2937 0.5382 0.5382 3.5014 3.5014 3.9014 3.9014 4.9509 4.9509 6.7348 6.7348 7.0388 7.0388 7.2975 7.2975 8.2750 8.2750 9.7819 9.7819 9.9781 9.9781 11.2314 11.2314 16.3650 16.3650 16.9688 16.9688 17.4124 17.4124 18.1968 18.1968 k = 0.2464-0.1742 0.3017 ( 1441 PWs) bands (ev): -7.2284 -7.2284 -3.1135 -3.1135 -3.1133 -3.1133 0.1323 0.1323 0.2233 0.2233 0.5250 0.5250 3.4715 3.4715 3.9647 3.9647 4.8324 4.8324 6.8693 6.8693 7.2138 7.2138 7.3498 7.3498 8.2623 8.2623 9.7744 9.7744 10.1013 10.1013 11.2510 11.2510 16.3615 16.3615 17.0226 17.0226 17.4275 17.4275 18.1096 18.1096 k = 0.2536-0.1793 0.3106 ( 1437 PWs) bands (ev): -7.1518 -7.1518 -3.1827 -3.1827 -3.1824 -3.1824 0.1068 0.1068 0.1541 0.1541 0.5355 0.5355 3.4176 3.4176 4.0295 4.0295 4.7401 4.7401 7.0013 7.0013 7.3610 7.3610 7.4308 7.4308 8.2417 8.2417 9.7650 9.7650 10.2218 10.2218 11.2713 11.2713 16.3569 16.3569 17.0805 17.0805 17.4486 17.4486 18.0237 18.0237 k = 0.2609-0.1845 0.3195 ( 1437 PWs) bands (ev): -7.0734 -7.0734 -3.2501 -3.2501 -3.2497 -3.2497 0.0656 0.0656 0.0864 0.0864 0.5648 0.5648 3.3372 3.3372 4.0960 4.0960 4.6764 4.6764 7.1306 7.1306 7.4297 7.4297 7.5912 7.5912 8.2136 8.2136 9.7534 9.7534 10.3395 10.3395 11.2927 11.2927 16.3512 16.3512 17.1419 17.1419 17.4755 17.4755 17.9397 17.9397 k = 0.2681-0.1896 0.3284 ( 1437 PWs) bands (ev): -6.9931 -6.9931 -3.3157 -3.3157 -3.3152 -3.3152 0.0150 0.0150 0.0201 0.0201 0.6065 0.6065 3.2313 3.2313 4.1640 4.1640 4.6405 4.6405 7.2568 7.2568 7.4822 7.4822 7.7685 7.7685 8.1782 8.1782 9.7396 9.7396 10.4541 10.4541 11.3150 11.3150 16.3445 16.3445 17.2060 17.2060 17.5088 17.5088 17.8584 17.8584 k = 0.2754-0.1947 0.3372 ( 1437 PWs) bands (ev): -6.9109 -6.9109 -3.3796 -3.3796 -3.3790 -3.3790 -0.0447 -0.0447 -0.0404 -0.0404 0.6561 0.6561 3.1037 3.1037 4.2334 4.2334 4.6288 4.6288 7.3795 7.3795 7.5329 7.5329 7.9481 7.9481 8.1360 8.1360 9.7234 9.7234 10.5655 10.5655 11.3383 11.3383 16.3367 16.3367 17.2714 17.2714 17.5489 17.5489 17.7805 17.7805 k = 0.2826-0.1998 0.3461 ( 1437 PWs) bands (ev): -6.8269 -6.8269 -3.4416 -3.4416 -3.4410 -3.4410 -0.1078 -0.1078 -0.0981 -0.0981 0.7110 0.7110 2.9591 2.9591 4.3041 4.3041 4.6365 4.6365 7.4983 7.4983 7.5833 7.5833 8.0873 8.0873 8.1281 8.1281 9.7048 9.7048 10.6733 10.6733 11.3626 11.3626 16.3277 16.3277 17.3364 17.3364 17.5971 17.5971 17.7067 17.7067 k = 0.2899-0.2050 0.3550 ( 1437 PWs) bands (ev): -6.7411 -6.7411 -3.5018 -3.5018 -3.5011 -3.5011 -0.1693 -0.1693 -0.1563 -0.1563 0.7696 0.7696 2.8022 2.8022 4.3760 4.3760 4.6592 4.6592 7.6129 7.6129 7.6336 7.6336 8.0326 8.0326 8.3081 8.3081 9.6835 9.6835 10.7774 10.7774 11.3878 11.3878 16.3174 16.3174 17.3991 17.3991 17.6378 17.6378 17.6544 17.6544 k = 0.2971-0.2101 0.3639 ( 1445 PWs) bands (ev): -6.6535 -6.6535 -3.5601 -3.5601 -3.5594 -3.5594 -0.2290 -0.2290 -0.2143 -0.2143 0.8309 0.8309 2.6368 2.6368 4.4491 4.4491 4.6930 4.6930 7.6837 7.6837 7.7229 7.7229 7.9723 7.9723 8.4878 8.4878 9.6595 9.6595 10.8775 10.8775 11.4139 11.4139 16.3056 16.3056 17.4580 17.4580 17.5744 17.5744 17.7214 17.7214 k = 0.3043-0.2152 0.3727 ( 1445 PWs) bands (ev): -6.5643 -6.5643 -3.6165 -3.6165 -3.6158 -3.6158 -0.2870 -0.2870 -0.2715 -0.2715 0.8942 0.8942 2.4656 2.4656 4.5233 4.5233 4.7352 4.7352 7.7338 7.7338 7.8278 7.8278 7.9070 7.9070 8.6670 8.6670 9.6330 9.6330 10.9735 10.9735 11.4408 11.4408 16.2923 16.2923 17.5127 17.5127 17.5173 17.5173 17.7973 17.7973 k = 0.3116-0.2203 0.3816 ( 1441 PWs) bands (ev): -6.4734 -6.4734 -3.6710 -3.6710 -3.6702 -3.6702 -0.3431 -0.3431 -0.3274 -0.3274 0.9593 0.9593 2.2907 2.2907 4.5984 4.5984 4.7839 4.7839 7.7838 7.7838 7.8372 7.8372 7.9274 7.9274 8.8455 8.8455 9.6037 9.6037 11.0652 11.0652 11.4685 11.4685 16.2774 16.2774 17.4670 17.4670 17.5640 17.5640 17.8807 17.8807 k = 0.3188-0.2255 0.3905 ( 1425 PWs) bands (ev): -6.3810 -6.3810 -3.7235 -3.7235 -3.7227 -3.7227 -0.3973 -0.3973 -0.3819 -0.3819 1.0257 1.0257 2.1138 2.1138 4.6743 4.6743 4.8375 4.8375 7.7634 7.7634 7.8335 7.8335 8.0213 8.0213 9.0230 9.0230 9.5721 9.5721 11.1527 11.1527 11.4969 11.4969 16.2609 16.2609 17.4242 17.4242 17.6128 17.6128 17.9699 17.9699 k = 0.3261-0.2306 0.3994 ( 1417 PWs) bands (ev): -6.2872 -6.2872 -3.7740 -3.7740 -3.7733 -3.7733 -0.4496 -0.4496 -0.4348 -0.4348 1.0932 1.0932 1.9358 1.9358 4.7509 4.7509 4.8950 4.8950 7.6860 7.6860 7.8829 7.8829 8.1093 8.1093 9.1994 9.1994 9.5377 9.5377 11.2354 11.2354 11.5257 11.5257 16.2424 16.2424 17.3895 17.3895 17.6598 17.6598 18.0622 18.0622 k = 0.3333-0.2357 0.4082 ( 1417 PWs) bands (ev): -6.1921 -6.1921 -3.8226 -3.8226 -3.8219 -3.8219 -0.5000 -0.5000 -0.4859 -0.4859 1.1615 1.1615 1.7577 1.7577 4.8281 4.8281 4.9555 4.9555 7.6057 7.6057 7.9315 7.9315 8.1908 8.1908 9.3741 9.3741 9.5007 9.5007 11.3133 11.3133 11.5550 11.5550 16.2219 16.2219 17.3633 17.3633 17.7059 17.7059 18.1562 18.1562 k = 0.3406-0.2408 0.4171 ( 1417 PWs) bands (ev): -6.0957 -6.0957 -3.8692 -3.8692 -3.8685 -3.8685 -0.5485 -0.5485 -0.5352 -0.5352 1.2304 1.2304 1.5802 1.5802 4.9056 4.9056 5.0182 5.0182 7.5228 7.5228 7.9796 7.9796 8.2658 8.2658 9.4614 9.4614 9.5470 9.5470 11.3865 11.3865 11.5847 11.5847 16.1994 16.1994 17.3461 17.3461 17.7512 17.7512 18.2504 18.2504 k = 0.3478-0.2460 0.4260 ( 1433 PWs) bands (ev): -5.9983 -5.9983 -3.9139 -3.9139 -3.9132 -3.9132 -0.5950 -0.5950 -0.5826 -0.5826 1.2998 1.2998 1.4037 1.4037 4.9833 4.9833 5.0827 5.0827 7.4377 7.4377 8.0267 8.0267 8.3340 8.3340 9.4198 9.4198 9.7179 9.7179 11.4548 11.4548 11.6145 11.6145 16.1746 16.1746 17.3379 17.3379 17.7962 17.7962 18.3435 18.3435 k = 0.3551-0.2511 0.4349 ( 1433 PWs) bands (ev): -5.8999 -5.8999 -3.9565 -3.9565 -3.9559 -3.9559 -0.6394 -0.6394 -0.6280 -0.6280 1.2289 1.2289 1.3694 1.3694 5.0611 5.0611 5.1487 5.1487 7.3515 7.3515 8.0730 8.0730 8.3954 8.3954 9.3762 9.3762 9.8865 9.8865 11.5183 11.5183 11.6443 11.6443 16.1476 16.1476 17.3393 17.3393 17.8409 17.8409 18.4342 18.4342 k = 0.3623-0.2562 0.4437 ( 1433 PWs) bands (ev): -5.8007 -5.8007 -3.9971 -3.9971 -3.9965 -3.9965 -0.6818 -0.6818 -0.6713 -0.6713 1.0562 1.0562 1.4390 1.4390 5.1388 5.1388 5.2157 5.2157 7.2643 7.2643 8.1183 8.1183 8.4499 8.4499 9.3307 9.3307 10.0525 10.0525 11.5771 11.5771 11.6741 11.6741 16.1184 16.1184 17.3503 17.3503 17.8854 17.8854 18.5214 18.5214 k = 0.3696-0.2613 0.4526 ( 1437 PWs) bands (ev): -5.7009 -5.7009 -4.0356 -4.0356 -4.0352 -4.0352 -0.7221 -0.7221 -0.7127 -0.7127 0.8860 0.8860 1.5084 1.5084 5.2161 5.2161 5.2832 5.2832 7.1766 7.1766 8.1624 8.1624 8.4975 8.4975 9.2836 9.2836 10.2156 10.2156 11.6312 11.6312 11.7036 11.7036 16.0869 16.0869 17.3707 17.3707 17.9296 17.9296 18.6042 18.6042 k = 0.3768-0.2664 0.4615 ( 1437 PWs) bands (ev): -5.6008 -5.6008 -4.0721 -4.0721 -4.0717 -4.0717 -0.7604 -0.7604 -0.7519 -0.7519 0.7186 0.7186 1.5773 1.5773 5.2928 5.2928 5.3510 5.3510 7.0891 7.0891 8.2051 8.2051 8.5382 8.5382 9.2351 9.2351 10.3753 10.3753 11.6808 11.6808 11.7328 11.7328 16.0531 16.0531 17.4005 17.4005 17.9735 17.9735 18.6566 18.6566 k = 0.3841-0.2716 0.4704 ( 1429 PWs) bands (ev): -5.5007 -5.5007 -4.1066 -4.1066 -4.1062 -4.1062 -0.7965 -0.7965 -0.7889 -0.7889 0.5545 0.5545 1.6456 1.6456 5.3686 5.3686 5.4188 5.4188 7.0021 7.0021 8.2464 8.2464 8.5725 8.5725 9.1857 9.1857 10.5314 10.5314 11.7260 11.7260 11.7614 11.7614 16.0171 16.0171 17.4395 17.4395 18.0171 18.0171 18.6636 18.6636 k = 0.3913-0.2767 0.4792 ( 1437 PWs) bands (ev): -5.4007 -5.4007 -4.1391 -4.1391 -4.1387 -4.1387 -0.8305 -0.8305 -0.8239 -0.8239 0.3941 0.3941 1.7128 1.7128 5.4433 5.4433 5.4861 5.4861 6.9159 6.9159 8.2861 8.2861 8.6000 8.6000 9.1352 9.1352 10.6833 10.6833 11.7669 11.7669 11.7895 11.7895 15.9790 15.9790 17.4870 17.4870 18.0600 18.0600 18.6731 18.6731 k = 0.3986-0.2818 0.4881 ( 1433 PWs) bands (ev): -5.3014 -5.3014 -4.1694 -4.1694 -4.1691 -4.1691 -0.8624 -0.8624 -0.8566 -0.8566 0.2379 0.2379 1.7787 1.7787 5.5164 5.5164 5.5526 5.5526 6.8317 6.8317 8.3240 8.3240 8.6216 8.6216 9.0844 9.0844 10.8305 10.8305 11.8036 11.8036 11.8170 11.8170 15.9391 15.9391 17.5430 17.5430 18.1024 18.1024 18.6851 18.6851 k = 0.4058-0.2869 0.4970 ( 1441 PWs) bands (ev): -5.2030 -5.2030 -4.1978 -4.1978 -4.1974 -4.1974 -0.8923 -0.8923 -0.8871 -0.8871 0.0863 0.0863 1.8428 1.8428 5.5877 5.5877 5.6178 5.6178 6.7495 6.7495 8.3600 8.3600 8.6371 8.6371 9.0334 9.0334 10.9727 10.9727 11.8358 11.8358 11.8443 11.8443 15.8976 15.8976 17.6063 17.6063 18.1438 18.1438 18.6995 18.6995 k = 0.4130-0.2921 0.5059 ( 1433 PWs) bands (ev): -5.1062 -5.1062 -4.2240 -4.2240 -4.2237 -4.2237 -0.9198 -0.9198 -0.9154 -0.9154 -0.0600 -0.0600 1.9050 1.9050 5.6568 5.6568 5.6816 5.6816 6.6701 6.6701 8.3941 8.3941 8.6476 8.6476 8.9830 8.9830 11.1093 11.1093 11.8633 11.8633 11.8716 11.8716 15.8549 15.8549 17.6764 17.6764 18.1843 18.1843 18.6878 18.6878 k = 0.4203-0.2972 0.5147 ( 1433 PWs) bands (ev): -5.0114 -5.0114 -4.2481 -4.2481 -4.2479 -4.2479 -0.9453 -0.9453 -0.9415 -0.9415 -0.2004 -0.2004 1.9647 1.9647 5.7233 5.7233 5.7433 5.7433 6.5940 6.5940 8.4259 8.4259 8.6533 8.6533 8.9333 8.9333 11.2393 11.2393 11.8877 11.8877 11.8975 11.8975 15.8114 15.8114 17.7521 17.7521 18.2235 18.2235 18.6570 18.6570 k = 0.4275-0.3023 0.5236 ( 1432 PWs) bands (ev): -4.9195 -4.9195 -4.2702 -4.2702 -4.2700 -4.2700 -0.9685 -0.9685 -0.9654 -0.9654 -0.3342 -0.3342 2.0216 2.0216 5.7865 5.7865 5.8024 5.8024 6.5217 6.5217 8.4555 8.4555 8.6549 8.6549 8.8849 8.8849 11.3624 11.3624 11.9099 11.9099 11.9209 11.9209 15.7677 15.7677 17.8326 17.8326 18.2611 18.2611 18.6280 18.6280 k = 0.4348-0.3074 0.5325 ( 1440 PWs) bands (ev): -4.8311 -4.8311 -4.2902 -4.2902 -4.2900 -4.2900 -0.9896 -0.9896 -0.9870 -0.9870 -0.4606 -0.4606 2.0750 2.0750 5.8461 5.8461 5.8585 5.8585 6.4537 6.4537 8.4826 8.4826 8.6530 8.6530 8.8384 8.8384 11.4775 11.4775 11.9300 11.9300 11.9416 11.9416 15.7243 15.7243 17.9165 17.9165 18.2969 18.2969 18.6007 18.6007 k = 0.4420-0.3126 0.5414 ( 1440 PWs) bands (ev): -4.7472 -4.7472 -4.3081 -4.3081 -4.3079 -4.3079 -1.0084 -1.0084 -1.0064 -1.0064 -0.5785 -0.5785 2.1247 2.1247 5.9016 5.9016 5.9111 5.9111 6.3908 6.3908 8.5072 8.5072 8.6485 8.6485 8.7944 8.7944 11.5841 11.5841 11.9485 11.9485 11.9599 11.9599 15.6821 15.6821 18.0023 18.0023 18.3307 18.3307 18.5758 18.5758 k = 0.4493-0.3177 0.5502 ( 1448 PWs) bands (ev): -4.6689 -4.6689 -4.3239 -4.3239 -4.3237 -4.3237 -1.0251 -1.0251 -1.0235 -1.0235 -0.6871 -0.6871 2.1701 2.1701 5.9523 5.9523 5.9596 5.9596 6.3334 6.3334 8.5292 8.5292 8.6421 8.6421 8.7533 8.7533 11.6811 11.6811 11.9649 11.9649 11.9757 11.9757 15.6418 15.6418 18.0883 18.0883 18.3618 18.3618 18.5533 18.5533 k = 0.4565-0.3228 0.5591 ( 1456 PWs) bands (ev): -4.5972 -4.5972 -4.3376 -4.3376 -4.3374 -4.3374 -1.0395 -1.0395 -1.0384 -1.0384 -0.7850 -0.7850 2.2107 2.2107 5.9977 5.9977 6.0032 6.0032 6.2823 6.2823 8.5484 8.5484 8.6345 8.6345 8.7160 8.7160 11.7677 11.7677 11.9792 11.9792 11.9892 11.9892 15.6042 15.6042 18.1724 18.1724 18.3901 18.3901 18.5333 18.5333 k = 0.4638-0.3279 0.5680 ( 1464 PWs) bands (ev): -4.5334 -4.5334 -4.3492 -4.3492 -4.3490 -4.3490 -1.0518 -1.0518 -1.0510 -1.0510 -0.8711 -0.8711 2.2460 2.2460 6.0373 6.0373 6.0417 6.0417 6.2378 6.2378 8.5648 8.5648 8.6266 8.6266 8.6830 8.6830 11.8431 11.8431 11.9915 11.9915 12.0007 12.0007 15.5705 15.5705 18.2522 18.2522 18.4151 18.4151 18.5163 18.5163 k = 0.4710-0.3331 0.5769 ( 1464 PWs) bands (ev): -4.4788 -4.4788 -4.3587 -4.3587 -4.3585 -4.3585 -1.0618 -1.0618 -1.0613 -1.0613 -0.9439 -0.9439 2.2756 2.2756 6.0704 6.0704 6.0742 6.0742 6.2008 6.2008 8.5784 8.5784 8.6190 8.6190 8.6551 8.6551 11.9063 11.9063 12.0016 12.0016 12.0101 12.0101 15.5413 15.5413 18.3250 18.3250 18.4365 18.4365 18.5021 18.5021 k = 0.4783-0.3382 0.5857 ( 1464 PWs) bands (ev): -4.4346 -4.4346 -4.3660 -4.3660 -4.3659 -4.3659 -1.0696 -1.0696 -1.0693 -1.0693 -1.0022 -1.0022 2.2992 2.2992 6.0967 6.0967 6.1002 6.1002 6.1714 6.1714 8.5889 8.5889 8.6123 8.6123 8.6327 8.6327 11.9563 11.9563 12.0096 12.0096 12.0175 12.0175 15.5176 15.5176 18.3872 18.3872 18.4536 18.4536 18.4910 18.4910 k = 0.4855-0.3433 0.5946 ( 1464 PWs) bands (ev): -4.4021 -4.4021 -4.3713 -4.3713 -4.3712 -4.3712 -1.0752 -1.0752 -1.0750 -1.0750 -1.0449 -1.0449 2.3162 2.3162 6.1156 6.1156 6.1192 6.1192 6.1503 6.1503 8.5964 8.5964 8.6071 8.6071 8.6165 8.6165 11.9919 11.9919 12.0160 12.0160 12.0228 12.0228 15.5001 15.5001 18.4353 18.4353 18.4661 18.4661 18.4830 18.4830 k = 0.4928-0.3484 0.6035 ( 1464 PWs) bands (ev): -4.3822 -4.3822 -4.3745 -4.3745 -4.3743 -4.3743 -1.0785 -1.0785 -1.0784 -1.0784 -1.0708 -1.0708 2.3266 2.3266 6.1268 6.1268 6.1307 6.1307 6.1378 6.1378 8.6006 8.6006 8.6034 8.6034 8.6074 8.6074 12.0106 12.0106 12.0226 12.0226 12.0261 12.0261 15.4894 15.4894 18.4656 18.4656 18.4738 18.4738 18.4785 18.4785 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -4.3756 -4.3756 -4.3755 -4.3755 -4.3753 -4.3753 -1.0797 -1.0797 -1.0795 -1.0795 -1.0795 -1.0795 2.3301 2.3301 6.1296 6.1296 6.1346 6.1346 6.1346 6.1346 8.6014 8.6014 8.6014 8.6014 8.6056 8.6056 12.0146 12.0146 12.0271 12.0271 12.0271 12.0271 15.4857 15.4857 18.4739 18.4739 18.4777 18.4777 18.4777 18.4777 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -4.3756 -4.3756 -4.3755 -4.3755 -4.3753 -4.3753 -1.0797 -1.0797 -1.0795 -1.0795 -1.0795 -1.0795 2.3301 2.3301 6.1296 6.1296 6.1346 6.1346 6.1346 6.1346 8.6014 8.6014 8.6014 8.6014 8.6056 8.6056 12.0146 12.0146 12.0271 12.0271 12.0271 12.0271 15.4857 15.4857 18.4739 18.4739 18.4777 18.4777 18.4777 18.4777 k = 0.4898-0.3463 0.6124 ( 1464 PWs) bands (ev): -4.3783 -4.3783 -4.3782 -4.3782 -4.3744 -4.3744 -1.0785 -1.0785 -1.0748 -1.0748 -1.0746 -1.0746 2.3266 2.3266 6.1276 6.1276 6.1327 6.1327 6.1350 6.1350 8.6016 8.6016 8.6030 8.6030 8.6068 8.6068 12.0112 12.0112 12.0229 12.0229 12.0253 12.0253 15.4893 15.4893 18.4689 18.4689 18.4725 18.4725 18.4766 18.4766 k = 0.4796-0.3391 0.6124 ( 1464 PWs) bands (ev): -4.3867 -4.3867 -4.3866 -4.3866 -4.3713 -4.3713 -1.0751 -1.0751 -1.0601 -1.0601 -1.0600 -1.0600 2.3163 2.3163 6.1172 6.1172 6.1309 6.1309 6.1371 6.1371 8.6013 8.6013 8.6065 8.6065 8.6123 8.6123 11.9988 11.9988 12.0114 12.0114 12.0207 12.0207 15.5000 15.5000 18.4501 18.4501 18.4591 18.4591 18.4751 18.4751 k = 0.4694-0.3319 0.6124 ( 1464 PWs) bands (ev): -4.4005 -4.4005 -4.4003 -4.4003 -4.3660 -4.3660 -1.0695 -1.0695 -1.0360 -1.0360 -1.0357 -1.0357 2.2992 2.2992 6.0983 6.0983 6.1287 6.1287 6.1414 6.1414 8.6001 8.6001 8.6115 8.6115 8.6226 8.6226 11.9748 11.9748 11.9946 11.9946 12.0145 12.0145 15.5174 15.5174 18.4190 18.4190 18.4382 18.4382 18.4732 18.4732 k = 0.4592-0.3247 0.6124 ( 1464 PWs) bands (ev): -4.4194 -4.4194 -4.4193 -4.4193 -4.3587 -4.3587 -1.0617 -1.0617 -1.0025 -1.0025 -1.0022 -1.0022 2.2754 2.2754 6.0719 6.0719 6.1259 6.1259 6.1477 6.1477 8.5983 8.5983 8.6182 8.6182 8.6369 8.6369 11.9398 11.9398 11.9722 11.9722 12.0066 12.0066 15.5409 15.5409 18.3775 18.3775 18.4108 18.4108 18.4704 18.4704 k = 0.4490-0.3175 0.6124 ( 1464 PWs) bands (ev): -4.4431 -4.4431 -4.4430 -4.4430 -4.3493 -4.3493 -1.0517 -1.0517 -0.9601 -0.9601 -0.9596 -0.9596 2.2449 2.2449 6.0381 6.0381 6.1226 6.1226 6.1559 6.1559 8.5959 8.5959 8.6266 8.6266 8.6545 8.6545 11.8948 11.8948 11.9438 11.9438 11.9969 11.9969 15.5698 15.5698 18.3276 18.3276 18.3783 18.3783 18.4666 18.4666 k = 0.4388-0.3103 0.6124 ( 1448 PWs) bands (ev): -4.4713 -4.4713 -4.4711 -4.4711 -4.3378 -4.3378 -1.0394 -1.0394 -0.9090 -0.9090 -0.9084 -0.9084 2.2082 2.2082 5.9975 5.9975 6.1195 6.1195 6.1660 6.1660 8.5929 8.5929 8.6370 8.6370 8.6749 8.6749 11.8409 11.8409 11.9095 11.9095 11.9853 11.9853 15.6033 15.6033 18.2711 18.2711 18.3428 18.3428 18.4617 18.4617 k = 0.4286-0.3030 0.6124 ( 1444 PWs) bands (ev): -4.5034 -4.5034 -4.5032 -4.5032 -4.3242 -4.3242 -1.0248 -1.0248 -0.8500 -0.8500 -0.8491 -0.8491 2.1652 2.1652 5.9501 5.9501 6.1163 6.1163 6.1778 6.1778 8.5892 8.5892 8.6488 8.6488 8.6970 8.6970 11.7781 11.7781 11.8695 11.8695 11.9718 11.9718 15.6400 15.6400 18.2096 18.2096 18.3056 18.3056 18.4555 18.4555 k = 0.4184-0.2958 0.6124 ( 1444 PWs) bands (ev): -4.5390 -4.5390 -4.5389 -4.5389 -4.3085 -4.3085 -1.0081 -1.0081 -0.7833 -0.7833 -0.7822 -0.7822 2.1162 2.1162 5.8963 5.8963 6.1136 6.1136 6.1915 6.1915 8.5849 8.5849 8.6621 8.6621 8.7201 8.7201 11.7070 11.7070 11.8241 11.8241 11.9562 11.9562 15.6788 15.6788 18.1446 18.1446 18.2686 18.2686 18.4477 18.4477 k = 0.4082-0.2886 0.6124 ( 1444 PWs) bands (ev): -4.5777 -4.5777 -4.5776 -4.5776 -4.2908 -4.2908 -0.9892 -0.9892 -0.7095 -0.7095 -0.7082 -0.7082 2.0615 2.0615 5.8365 5.8365 6.1117 6.1117 6.2070 6.2070 8.5798 8.5798 8.6768 8.6768 8.7435 8.7435 11.6282 11.6282 11.7733 11.7733 11.9387 11.9387 15.7184 15.7184 18.0778 18.0778 18.2335 18.2335 18.4381 18.4381 k = 0.3980-0.2814 0.6124 ( 1440 PWs) bands (ev): -4.6190 -4.6190 -4.6188 -4.6188 -4.2709 -4.2709 -0.9681 -0.9681 -0.6289 -0.6289 -0.6273 -0.6273 2.0014 2.0014 5.7711 5.7711 6.1108 6.1108 6.2244 6.2244 8.5741 8.5741 8.6928 8.6928 8.7662 8.7662 11.5421 11.5421 11.7176 11.7176 11.9193 11.9193 15.7576 15.7576 18.0103 18.0103 18.2016 18.2016 18.4267 18.4267 k = 0.3878-0.2742 0.6124 ( 1440 PWs) bands (ev): -4.6625 -4.6625 -4.6623 -4.6623 -4.2490 -4.2490 -0.9447 -0.9447 -0.5422 -0.5422 -0.5403 -0.5403 1.9362 1.9362 5.7003 5.7003 6.1112 6.1112 6.2435 6.2435 8.5675 8.5675 8.7100 8.7100 8.7873 8.7873 11.4492 11.4492 11.6571 11.6571 11.8980 11.8980 15.7951 15.7951 17.9433 17.9433 18.1740 18.1740 18.4132 18.4132 k = 0.3776-0.2670 0.6124 ( 1438 PWs) bands (ev): -4.7078 -4.7078 -4.7075 -4.7075 -4.2250 -4.2250 -0.9192 -0.9192 -0.4496 -0.4496 -0.4476 -0.4476 1.8663 1.8663 5.6246 5.6246 6.1132 6.1132 6.2644 6.2644 8.5603 8.5603 8.7285 8.7285 8.8059 8.8059 11.3498 11.3498 11.5923 11.5923 11.8749 11.8749 15.8295 15.8295 17.8778 17.8778 18.1517 18.1517 18.3974 18.3974 k = 0.3673-0.2598 0.6124 ( 1438 PWs) bands (ev): -4.7544 -4.7544 -4.7541 -4.7541 -4.1990 -4.1990 -0.8915 -0.8915 -0.3517 -0.3517 -0.3495 -0.3495 1.7920 1.7920 5.5443 5.5443 6.1169 6.1169 6.2871 6.2871 8.5520 8.5520 8.7479 8.7479 8.8213 8.8213 11.2445 11.2445 11.5233 11.5233 11.8500 11.8500 15.8600 15.8600 17.8147 17.8147 18.1349 18.1349 18.3793 18.3793 k = 0.3571-0.2525 0.6124 ( 1438 PWs) bands (ev): -4.8020 -4.8020 -4.8018 -4.8018 -4.1709 -4.1709 -0.8617 -0.8617 -0.2489 -0.2489 -0.2466 -0.2466 1.7137 1.7137 5.4598 5.4598 6.1223 6.1223 6.3115 6.3115 8.5429 8.5429 8.7684 8.7684 8.8327 8.8327 11.1335 11.1335 11.4506 11.4506 11.8232 11.8232 15.8855 15.8855 17.7550 17.7550 18.1242 18.1242 18.3589 18.3589 k = 0.3469-0.2453 0.6124 ( 1438 PWs) bands (ev): -4.8504 -4.8504 -4.8501 -4.8501 -4.1407 -4.1407 -0.8297 -0.8297 -0.1414 -0.1414 -0.1393 -0.1393 1.6319 1.6319 5.3716 5.3716 6.1297 6.1297 6.3377 6.3377 8.5328 8.5328 8.7898 8.7898 8.8392 8.8392 11.0171 11.0171 11.3745 11.3745 11.7947 11.7947 15.9056 15.9056 17.6993 17.6993 18.1189 18.1189 18.3362 18.3362 k = 0.3367-0.2381 0.6124 ( 1446 PWs) bands (ev): -4.8992 -4.8992 -4.8988 -4.8988 -4.1085 -4.1085 -0.7956 -0.7956 -0.0295 -0.0295 -0.0280 -0.0280 1.5471 1.5471 5.2798 5.2798 6.1392 6.1392 6.3656 6.3656 8.5215 8.5215 8.8119 8.8119 8.8402 8.8402 10.8955 10.8955 11.2951 11.2951 11.7642 11.7642 15.9198 15.9198 17.6480 17.6480 18.1185 18.1185 18.3114 18.3114 k = 0.3265-0.2309 0.6124 ( 1446 PWs) bands (ev): -4.9481 -4.9481 -4.9477 -4.9477 -4.0742 -4.0742 -0.7594 -0.7594 0.0862 0.0862 0.0867 0.0867 1.4600 1.4600 5.1849 5.1849 6.1507 6.1507 6.3953 6.3953 8.5093 8.5093 8.8337 8.8337 8.8364 8.8364 10.7692 10.7692 11.2129 11.2129 11.7320 11.7320 15.9283 15.9283 17.6017 17.6017 18.1219 18.1219 18.2849 18.2849 k = 0.3163-0.2237 0.6124 ( 1448 PWs) bands (ev): -4.9969 -4.9969 -4.9965 -4.9965 -4.0379 -4.0379 -0.7212 -0.7212 0.2039 0.2039 0.2058 0.2058 1.3713 1.3713 5.0873 5.0873 6.1643 6.1643 6.4268 6.4268 8.4958 8.4958 8.8232 8.8232 8.8588 8.8588 10.6384 10.6384 11.1282 11.1282 11.6979 11.6979 15.9312 15.9312 17.5605 17.5605 18.1279 18.1279 18.2569 18.2569 k = 0.3061-0.2165 0.6124 ( 1444 PWs) bands (ev): -5.0454 -5.0454 -5.0450 -5.0450 -3.9995 -3.9995 -0.6809 -0.6809 0.3226 0.3226 0.3287 0.3287 1.2825 1.2825 4.9872 4.9872 6.1802 6.1802 6.4599 6.4599 8.4812 8.4812 8.8045 8.8045 8.8833 8.8833 10.5033 10.5033 11.0413 11.0413 11.6619 11.6619 15.9291 15.9291 17.5244 17.5244 18.1352 18.1352 18.2282 18.2282 k = 0.2959-0.2092 0.6124 ( 1444 PWs) bands (ev): -5.0935 -5.0935 -5.0930 -5.0930 -3.9591 -3.9591 -0.6387 -0.6387 0.4403 0.4403 0.4547 0.4547 1.1960 1.1960 4.8851 4.8851 6.1981 6.1981 6.4948 6.4948 8.4653 8.4653 8.7781 8.7781 8.9084 8.9084 10.3644 10.3644 10.9524 10.9524 11.6240 11.6240 15.9226 15.9226 17.4932 17.4932 18.1426 18.1426 18.1994 18.1994 k = 0.2857-0.2020 0.6124 ( 1450 PWs) bands (ev): -5.1409 -5.1409 -5.1404 -5.1404 -3.9167 -3.9167 -0.5946 -0.5946 0.5516 0.5516 0.5837 0.5837 1.1174 1.1174 4.7811 4.7811 6.2181 6.2181 6.5313 6.5313 8.4479 8.4479 8.7440 8.7440 8.9338 8.9338 10.2216 10.2216 10.8618 10.8618 11.5843 11.5843 15.9126 15.9126 17.4664 17.4664 18.1495 18.1495 18.1713 18.1713 k = 0.2755-0.1948 0.6124 ( 1450 PWs) bands (ev): -5.1875 -5.1875 -5.1870 -5.1870 -3.8722 -3.8722 -0.5487 -0.5487 0.6418 0.6418 0.7153 0.7153 1.0615 1.0615 4.6757 4.6757 6.2402 6.2402 6.5696 6.5696 8.4291 8.4291 8.7018 8.7018 8.9596 8.9596 10.0757 10.0757 10.7700 10.7700 11.5427 11.5427 15.8999 15.8999 17.4430 17.4430 18.1452 18.1452 18.1554 18.1554 k = 0.2653-0.1876 0.6124 ( 1448 PWs) bands (ev): -5.2332 -5.2332 -5.2326 -5.2326 -3.8258 -3.8258 -0.5011 -0.5011 0.6789 0.6789 0.8492 0.8492 1.0607 1.0607 4.5693 4.5693 6.2644 6.2644 6.6095 6.6095 8.4089 8.4089 8.6517 8.6517 8.9853 8.9853 9.9270 9.9270 10.6770 10.6770 11.4993 11.4993 15.8854 15.8854 17.4221 17.4221 18.1225 18.1225 18.1602 18.1602 k = 0.2551-0.1804 0.6124 ( 1448 PWs) bands (ev): -5.2778 -5.2778 -5.2772 -5.2772 -3.7773 -3.7773 -0.4521 -0.4521 0.6467 0.6467 0.9853 0.9853 1.1313 1.1313 4.4622 4.4622 6.2905 6.2905 6.6511 6.6511 8.3870 8.3870 8.5934 8.5934 9.0104 9.0104 9.7764 9.7764 10.5833 10.5833 11.4542 11.4542 15.8696 15.8696 17.4020 17.4020 18.1044 18.1044 18.1640 18.1640 k = 0.2449-0.1732 0.6124 ( 1448 PWs) bands (ev): -5.3213 -5.3213 -5.3207 -5.3207 -3.7269 -3.7269 -0.4020 -0.4020 0.5749 0.5749 1.1231 1.1231 1.2442 1.2442 4.3549 4.3549 6.3185 6.3185 6.6944 6.6944 8.3634 8.3634 8.5272 8.5272 9.0336 9.0336 9.6250 9.6250 10.4890 10.4890 11.4075 11.4075 15.8534 15.8534 17.3811 17.3811 18.0926 18.0926 18.1669 18.1669 k = 0.2347-0.1660 0.6124 ( 1444 PWs) bands (ev): -5.3634 -5.3634 -5.3629 -5.3629 -3.6745 -3.6745 -0.3515 -0.3515 0.4879 0.4879 1.2622 1.2622 1.3756 1.3756 4.2476 4.2476 6.3484 6.3484 6.7393 6.7393 8.3380 8.3380 8.4531 8.4531 9.0518 9.0518 9.4765 9.4765 10.3946 10.3946 11.3592 11.3592 15.8375 15.8375 17.3579 17.3579 18.0886 18.0886 18.1694 18.1694 k = 0.2245-0.1587 0.6124 ( 1446 PWs) bands (ev): -5.4043 -5.4043 -5.4037 -5.4037 -3.6201 -3.6201 -0.3015 -0.3015 0.3961 0.3961 1.4023 1.4023 1.5162 1.5162 4.1410 4.1410 6.3799 6.3799 6.7857 6.7857 8.3105 8.3105 8.3714 8.3714 9.0548 9.0548 9.3409 9.3409 10.3003 10.3003 11.3095 11.3095 15.8223 15.8223 17.3309 17.3309 18.0934 18.0934 18.1715 18.1715 k = 0.2143-0.1515 0.6124 ( 1446 PWs) bands (ev): -5.4437 -5.4437 -5.4431 -5.4431 -3.5637 -3.5637 -0.2545 -0.2545 0.3054 0.3054 1.5427 1.5427 1.6627 1.6627 4.0357 4.0357 6.4131 6.4131 6.8337 6.8337 8.2803 8.2803 8.2827 8.2827 9.0111 9.0111 9.2501 9.2501 10.2067 10.2067 11.2586 11.2586 15.8083 15.8083 17.2993 17.2993 18.1074 18.1074 18.1737 18.1737 k = 0.2041-0.1443 0.6124 ( 1446 PWs) bands (ev): -5.4817 -5.4817 -5.4811 -5.4811 -3.5054 -3.5054 -0.2156 -0.2156 0.2225 0.2225 1.6826 1.6826 1.8133 1.8133 3.9325 3.9325 6.4478 6.4478 6.8833 6.8833 8.1861 8.1861 8.2483 8.2483 8.8984 8.8984 9.2266 9.2266 10.1142 10.1142 11.2065 11.2065 15.7961 15.7961 17.2628 17.2628 18.1305 18.1305 18.1760 18.1760 k = 0.1939-0.1371 0.6124 ( 1450 PWs) bands (ev): -5.5181 -5.5181 -5.5175 -5.5175 -3.4452 -3.4452 -0.1960 -0.1960 0.1597 0.1597 1.8210 1.8210 1.9673 1.9673 3.8326 3.8326 6.4838 6.4838 6.9344 6.9344 8.0834 8.0834 8.2123 8.2123 8.7522 8.7522 9.2351 9.2351 10.0236 10.0236 11.1534 11.1534 15.7858 15.7858 17.2212 17.2212 18.1620 18.1620 18.1787 18.1787 k = 0.1837-0.1299 0.6124 ( 1454 PWs) bands (ev): -5.5529 -5.5529 -5.5523 -5.5523 -3.3830 -3.3830 -0.2129 -0.2129 0.1344 0.1344 1.9563 1.9563 2.1242 2.1242 3.7376 3.7376 6.5210 6.5210 6.9871 6.9871 7.9745 7.9745 8.1708 8.1708 8.5972 8.5972 9.2520 9.2520 9.9361 9.9361 11.0995 11.0995 15.7779 15.7779 17.1751 17.1751 18.1820 18.1820 18.2008 18.2008 k = 0.1735-0.1227 0.6124 ( 1456 PWs) bands (ev): -5.5860 -5.5860 -5.5854 -5.5854 -3.3190 -3.3190 -0.2701 -0.2701 0.1510 0.1510 2.0861 2.0861 2.2836 2.2836 3.6498 3.6498 6.5592 6.5592 7.0411 7.0411 7.8601 7.8601 8.1198 8.1198 8.4445 8.4445 9.2691 9.2691 9.8535 9.8535 11.0450 11.0450 15.7726 15.7726 17.1252 17.1252 18.1861 18.1861 18.2452 18.2452 k = 0.1633-0.1154 0.6124 ( 1456 PWs) bands (ev): -5.6174 -5.6174 -5.6169 -5.6169 -3.2530 -3.2530 -0.3522 -0.3522 0.1943 0.1943 2.2067 2.2067 2.4453 2.4453 3.5731 3.5731 6.5980 6.5980 7.0964 7.0964 7.7410 7.7410 8.0489 8.0489 8.3066 8.3066 9.2812 9.2812 9.7790 9.7790 10.9900 10.9900 15.7701 15.7701 17.0721 17.0721 18.1910 18.1910 18.2936 18.2936 k = 0.1531-0.1082 0.6124 ( 1456 PWs) bands (ev): -5.6471 -5.6471 -5.6466 -5.6466 -3.1852 -3.1852 -0.4461 -0.4461 0.2515 0.2515 2.3125 2.3125 2.6091 2.6091 3.5131 3.5131 6.6369 6.6369 7.1525 7.1525 7.6185 7.6185 7.9425 7.9425 8.2000 8.2000 9.2826 9.2826 9.7175 9.7175 10.9346 10.9346 15.7705 15.7705 17.0164 17.0164 18.1968 18.1968 18.3439 18.3439 k = 0.1429-0.1010 0.6124 ( 1452 PWs) bands (ev): -5.6750 -5.6750 -5.6745 -5.6745 -3.1155 -3.1155 -0.5457 -0.5457 0.3165 0.3165 2.3957 2.3957 2.7749 2.7749 3.4775 3.4775 6.6749 6.6749 7.2082 7.2082 7.4950 7.4950 7.8006 7.8006 8.1258 8.1258 9.2669 9.2669 9.6750 9.6750 10.8791 10.8791 15.7741 15.7741 16.9586 16.9586 18.2037 18.2037 18.3935 18.3935 k = 0.1327-0.0938 0.6124 ( 1448 PWs) bands (ev): -5.7011 -5.7011 -5.7006 -5.7006 -3.0440 -3.0440 -0.6479 -0.6479 0.3863 0.3863 2.4476 2.4476 2.9425 2.9425 3.4751 3.4751 6.7102 6.7102 7.2543 7.2543 7.3820 7.3820 7.6385 7.6385 8.0685 8.0685 9.2302 9.2302 9.6555 9.6555 10.8233 10.8233 15.7809 15.7809 16.8994 16.8994 18.2116 18.2116 18.4396 18.4396 k = 0.1224-0.0866 0.6124 ( 1448 PWs) bands (ev): -5.7254 -5.7254 -5.7249 -5.7249 -2.9706 -2.9706 -0.7515 -0.7515 0.4599 0.4599 2.4628 2.4628 3.1119 3.1119 3.5111 3.5111 6.7384 6.7384 7.2153 7.2153 7.3595 7.3595 7.4671 7.4671 8.0181 8.0181 9.1745 9.1745 9.6567 9.6567 10.7676 10.7676 15.7908 15.7908 16.8392 16.8392 18.2205 18.2205 18.4784 18.4784 k = 0.1122-0.0794 0.6124 ( 1448 PWs) bands (ev): -5.7478 -5.7478 -5.7474 -5.7474 -2.8955 -2.8955 -0.8556 -0.8556 0.5363 0.5363 2.4431 2.4431 3.2828 3.2828 3.5837 3.5837 6.7483 6.7483 7.1182 7.1182 7.2908 7.2908 7.4120 7.4120 7.9701 7.9701 9.1058 9.1058 9.6728 9.6728 10.7119 10.7119 15.8041 15.8041 16.7784 16.7784 18.2304 18.2304 18.5069 18.5069 k = 0.1020-0.0722 0.6124 ( 1456 PWs) bands (ev): -5.7684 -5.7684 -5.7680 -5.7680 -2.8185 -2.8185 -0.9597 -0.9597 0.6153 0.6153 2.3962 2.3962 3.4551 3.4551 3.6852 3.6852 6.7170 6.7170 7.0516 7.0516 7.1117 7.1117 7.4742 7.4742 7.9228 7.9228 9.0292 9.0292 9.6985 9.6985 10.6564 10.6564 15.8206 15.8206 16.7173 16.7173 18.2413 18.2413 18.5233 18.5233 k = 0.0918-0.0649 0.6124 ( 1452 PWs) bands (ev): -5.7870 -5.7870 -5.7866 -5.7866 -2.7398 -2.7398 -1.0634 -1.0634 0.6965 0.6965 2.3306 2.3306 3.6288 3.6288 3.8072 3.8072 6.6299 6.6299 6.9309 6.9309 7.0370 7.0370 7.5395 7.5395 7.8756 7.8756 8.9484 8.9484 9.7305 9.7305 10.6011 10.6011 15.8405 15.8405 16.6565 16.6565 18.2533 18.2533 18.5289 18.5289 k = 0.0816-0.0577 0.6124 ( 1440 PWs) bands (ev): -5.8037 -5.8037 -5.8033 -5.8033 -2.6593 -2.6593 -1.1666 -1.1666 0.7798 0.7798 2.2527 2.2527 3.8037 3.8037 3.9430 3.9430 6.5059 6.5059 6.7491 6.7491 7.0570 7.0570 7.6070 7.6070 7.8282 7.8282 8.8653 8.8653 9.7667 9.7667 10.5464 10.5464 15.8638 15.8638 16.5961 16.5961 18.2664 18.2664 18.5262 18.5262 k = 0.0714-0.0505 0.6124 ( 1440 PWs) bands (ev): -5.8185 -5.8185 -5.8182 -5.8182 -2.5772 -2.5772 -1.2691 -1.2691 0.8650 0.8650 2.1671 2.1671 3.9794 3.9794 4.0878 4.0878 6.3648 6.3648 6.5667 6.5667 7.0923 7.0923 7.6762 7.6762 7.7800 7.7800 8.7811 8.7811 9.8059 9.8059 10.4918 10.4918 15.8901 15.8901 16.5363 16.5363 18.2804 18.2804 18.5176 18.5176 k = 0.0612-0.0433 0.6124 ( 1446 PWs) bands (ev): -5.8313 -5.8313 -5.8310 -5.8310 -2.4934 -2.4934 -1.3707 -1.3707 0.9519 0.9519 2.0766 2.0766 4.1559 4.1559 4.2386 4.2386 6.2152 6.2152 6.3840 6.3840 7.1345 7.1345 7.7313 7.7313 7.7469 7.7469 8.6965 8.6965 9.8473 9.8473 10.4378 10.4378 15.9195 15.9195 16.4775 16.4775 18.2952 18.2952 18.5050 18.5050 k = 0.0510-0.0361 0.6124 ( 1442 PWs) bands (ev): -5.8422 -5.8422 -5.8419 -5.8419 -2.4079 -2.4079 -1.4714 -1.4714 1.0405 1.0405 1.9832 1.9832 4.3327 4.3327 4.3933 4.3933 6.0614 6.0614 6.2018 6.2018 7.1804 7.1804 7.6820 7.6820 7.8192 7.8192 8.6122 8.6122 9.8906 9.8906 10.3842 10.3842 15.9520 15.9520 16.4199 16.4199 18.3110 18.3110 18.4899 18.4899 k = 0.0408-0.0289 0.6124 ( 1442 PWs) bands (ev): -5.8511 -5.8511 -5.8509 -5.8509 -2.3209 -2.3209 -1.5710 -1.5710 1.1306 1.1306 1.8880 1.8880 4.5091 4.5091 4.5499 4.5499 5.9057 5.9057 6.0207 6.0207 7.2285 7.2285 7.6322 7.6322 7.8928 7.8928 8.5282 8.5282 9.9354 9.9354 10.3313 10.3313 15.9875 15.9875 16.3637 16.3637 18.3275 18.3275 18.4731 18.4731 k = 0.0306-0.0216 0.6124 ( 1442 PWs) bands (ev): -5.8580 -5.8580 -5.8578 -5.8578 -2.2322 -2.2322 -1.6694 -1.6694 1.2221 1.2221 1.7919 1.7919 4.6836 4.6836 4.7062 4.7062 5.7504 5.7504 5.8420 5.8420 7.2778 7.2778 7.5820 7.5820 7.9679 7.9679 8.4450 8.4450 9.9815 9.9815 10.2789 10.2789 16.0259 16.0259 16.3091 16.3091 18.3447 18.3447 18.4553 18.4553 k = 0.0204-0.0144 0.6124 ( 1440 PWs) bands (ev): -5.8629 -5.8629 -5.8628 -5.8628 -2.1420 -2.1420 -1.7667 -1.7667 1.3149 1.3149 1.6956 1.6956 4.8525 4.8525 4.8587 4.8587 5.6000 5.6000 5.6688 5.6688 7.3280 7.3280 7.5314 7.5314 8.0445 8.0445 8.3627 8.3627 10.0288 10.0288 10.2273 10.2273 16.0670 16.0670 16.2563 16.2563 18.3626 18.3626 18.4369 18.4369 k = 0.0102-0.0072 0.6124 ( 1432 PWs) bands (ev): -5.8659 -5.8659 -5.8658 -5.8658 -2.0503 -2.0503 -1.8626 -1.8626 1.4089 1.4089 1.5994 1.5994 4.9963 4.9963 5.0019 5.0019 5.4690 5.4690 5.5117 5.5117 7.3787 7.3787 7.4806 7.4806 8.1223 8.1223 8.2815 8.2815 10.0771 10.0771 10.1765 10.1765 16.1108 16.1108 16.2056 16.2056 18.3809 18.3809 18.4182 18.4182 k = 0.0000 0.0000 0.6124 ( 1432 PWs) bands (ev): -5.8669 -5.8669 -5.8668 -5.8668 -1.9572 -1.9572 -1.9571 -1.9571 1.5037 1.5037 1.5038 1.5038 5.0715 5.0715 5.0716 5.0716 5.4176 5.4176 5.4177 5.4177 7.4296 7.4296 7.4296 7.4296 8.2013 8.2013 8.2013 8.2013 10.1263 10.1263 10.1264 10.1264 16.1570 16.1570 16.1570 16.1570 18.3994 18.3994 18.3995 18.3995 k = 0.0000 0.0000 0.6124 ( 1432 PWs) bands (ev): -5.8669 -5.8669 -5.8668 -5.8668 -1.9572 -1.9572 -1.9571 -1.9571 1.5037 1.5037 1.5038 1.5038 5.0715 5.0715 5.0716 5.0716 5.4176 5.4176 5.4177 5.4177 7.4296 7.4296 7.4296 7.4296 8.2013 8.2013 8.2013 8.2013 10.1263 10.1263 10.1264 10.1264 16.1570 16.1570 16.1570 16.1570 18.3994 18.3994 18.3995 18.3995 k = 0.0000 0.0000 0.5999 ( 1432 PWs) bands (ev): -5.9714 -5.9714 -5.7605 -5.7605 -1.9563 -1.9563 -1.9562 -1.9562 1.5014 1.5014 1.5078 1.5078 4.9839 4.9839 5.1601 5.1601 5.3203 5.3203 5.5157 5.5157 7.3586 7.3586 7.4854 7.4854 8.1255 8.1255 8.2850 8.2850 10.0791 10.0791 10.1703 10.1703 16.1198 16.1198 16.1950 16.1950 18.3557 18.3557 18.4406 18.4406 k = 0.0000 0.0000 0.5874 ( 1442 PWs) bands (ev): -6.0741 -6.0741 -5.6523 -5.6523 -1.9538 -1.9538 -1.9535 -1.9535 1.5006 1.5006 1.5135 1.5135 4.8971 4.8971 5.2239 5.2239 5.2491 5.2491 5.6140 5.6140 7.2767 7.2767 7.5187 7.5187 8.0655 8.0655 8.3715 8.3715 10.0285 10.0285 10.2108 10.2108 16.0836 16.0836 16.2330 16.2330 18.3075 18.3075 18.4806 18.4806 k = 0.0000 0.0000 0.5749 ( 1446 PWs) bands (ev): -6.1751 -6.1751 -5.5425 -5.5425 -1.9495 -1.9495 -1.9491 -1.9491 1.5014 1.5014 1.5208 1.5208 4.8115 4.8115 5.1285 5.1285 5.3383 5.3383 5.7122 5.7122 7.1873 7.1873 7.5212 7.5212 8.0306 8.0306 8.4578 8.4578 9.9747 9.9747 10.2480 10.2480 16.0499 16.0499 16.2706 16.2706 18.2532 18.2532 18.5207 18.5207 k = 0.0000 0.0000 0.5624 ( 1454 PWs) bands (ev): -6.2742 -6.2742 -5.4310 -5.4310 -1.9435 -1.9435 -1.9430 -1.9430 1.5038 1.5038 1.5298 1.5298 4.7271 4.7271 5.0346 5.0346 5.4273 5.4273 5.8095 5.8095 7.0920 7.0920 7.4906 7.4906 8.0241 8.0241 8.5413 8.5413 9.9177 9.9177 10.2821 10.2821 16.0188 16.0188 16.3076 16.3076 18.1919 18.1919 18.5617 18.5617 k = 0.0000 0.0000 0.5499 ( 1454 PWs) bands (ev): -6.3713 -6.3713 -5.3178 -5.3178 -1.9358 -1.9358 -1.9351 -1.9351 1.5078 1.5078 1.5405 1.5405 4.6441 4.6441 4.9420 4.9420 5.5153 5.5153 5.9052 5.9052 6.9918 6.9918 7.4348 7.4348 8.0393 8.0393 8.6204 8.6204 9.8578 9.8578 10.3131 10.3131 15.9914 15.9914 16.3437 16.3437 18.1232 18.1232 18.6038 18.6038 k = 0.0000 0.0000 0.5374 ( 1454 PWs) bands (ev): -6.4664 -6.4664 -5.2030 -5.2030 -1.9263 -1.9263 -1.9254 -1.9254 1.5133 1.5133 1.5529 1.5529 4.5626 4.5626 4.8510 4.8510 5.6015 5.6015 5.9980 5.9980 6.8878 6.8878 7.3663 7.3663 8.0662 8.0662 8.6938 8.6938 9.7953 9.7953 10.3412 10.3412 15.9681 15.9681 16.3789 16.3789 18.0478 18.0478 18.6470 18.6470 k = 0.0000 0.0000 0.5249 ( 1458 PWs) bands (ev): -6.5596 -6.5596 -5.0867 -5.0867 -1.9151 -1.9151 -1.9141 -1.9141 1.5202 1.5202 1.5669 1.5669 4.4826 4.4826 4.7616 4.7616 5.6841 5.6841 6.0863 6.0863 6.7806 6.7806 7.2957 7.2957 8.0969 8.0969 8.7602 8.7602 9.7302 9.7302 10.3664 10.3664 15.9496 15.9496 16.4130 16.4130 17.9671 17.9671 18.6910 18.6910 k = 0.0000 0.0000 0.5124 ( 1456 PWs) bands (ev): -6.6509 -6.6509 -4.9689 -4.9689 -1.9022 -1.9022 -1.9010 -1.9010 1.5286 1.5286 1.5826 1.5826 4.4042 4.4042 4.6740 4.6740 5.7605 5.7605 6.1684 6.1684 6.6708 6.6708 7.2323 7.2323 8.1269 8.1269 8.8184 8.8184 9.6635 9.6635 10.3891 10.3891 15.9366 15.9366 16.4462 16.4462 17.8833 17.8833 18.7351 18.7351 k = 0.0000 0.0000 0.4999 ( 1446 PWs) bands (ev): -6.7401 -6.7401 -4.8496 -4.8496 -1.8876 -1.8876 -1.8862 -1.8862 1.5384 1.5384 1.6000 1.6000 4.3276 4.3276 4.5881 4.5881 5.8265 5.8265 6.2427 6.2427 6.5588 6.5588 7.1844 7.1844 8.1537 8.1537 8.8668 8.8668 9.5958 9.5958 10.4092 10.4092 15.9294 15.9294 16.4786 16.4786 17.7983 17.7983 18.7787 18.7787 k = 0.0000 0.0000 0.4874 ( 1446 PWs) bands (ev): -6.8273 -6.8273 -4.7289 -4.7289 -1.8714 -1.8714 -1.8698 -1.8698 1.5496 1.5496 1.6189 1.6189 4.2526 4.2526 4.5041 4.5041 5.8754 5.8754 6.3096 6.3096 6.4451 6.4451 7.1594 7.1594 8.1758 8.1758 8.9038 8.9038 9.5279 9.5279 10.4269 10.4269 15.9283 15.9283 16.5103 16.5103 17.7142 17.7142 18.8204 18.8204 k = 0.0000 0.0000 0.4749 ( 1446 PWs) bands (ev): -6.9125 -6.9125 -4.6069 -4.6069 -1.8535 -1.8535 -1.8517 -1.8517 1.5619 1.5619 1.6395 1.6395 4.1795 4.1795 4.4219 4.4219 5.8990 5.8990 6.3300 6.3300 6.3730 6.3730 7.1624 7.1624 8.1925 8.1925 8.9276 8.9276 9.4614 9.4614 10.4426 10.4426 15.9337 15.9337 16.5412 16.5412 17.6332 17.6332 18.8592 18.8592 k = 0.0000 0.0000 0.4624 ( 1454 PWs) bands (ev): -6.9956 -6.9956 -4.4837 -4.4837 -1.8340 -1.8340 -1.8321 -1.8321 1.5754 1.5754 1.6617 1.6617 4.1081 4.1081 4.3417 4.3417 5.8912 5.8912 6.2139 6.2139 6.4389 6.4389 7.1939 7.1939 8.2034 8.2034 8.9360 8.9360 9.3981 9.3981 10.4563 10.4563 15.9456 15.9456 16.5712 16.5712 17.5573 17.5573 18.8937 18.8937 k = 0.0000 0.0000 0.4499 ( 1446 PWs) bands (ev): -7.0767 -7.0767 -4.3592 -4.3592 -1.8129 -1.8129 -1.8107 -1.8107 1.5901 1.5901 1.6854 1.6854 4.0387 4.0387 4.2635 4.2635 5.8522 5.8522 6.0973 6.0973 6.5117 6.5117 7.2499 7.2499 8.2086 8.2086 8.9268 8.9268 9.3400 9.3400 10.4683 10.4683 15.9642 15.9642 16.5998 16.5998 17.4885 17.4885 18.9226 18.9226 k = 0.0000 0.0000 0.4374 ( 1450 PWs) bands (ev): -7.1557 -7.1557 -4.2337 -4.2337 -1.7902 -1.7902 -1.7879 -1.7879 1.6057 1.6057 1.7107 1.7107 3.9713 3.9713 4.1873 4.1873 5.7875 5.7875 5.9802 5.9802 6.5915 6.5915 7.3239 7.3239 8.2083 8.2083 8.8986 8.8986 9.2882 9.2882 10.4788 10.4788 15.9891 15.9891 16.6261 16.6261 17.4287 17.4287 18.9443 18.9443 k = 0.0000 0.0000 0.4249 ( 1450 PWs) bands (ev): -7.2326 -7.2326 -4.1071 -4.1071 -1.7660 -1.7660 -1.7634 -1.7634 1.6222 1.6222 1.7374 1.7374 3.9059 3.9059 4.1133 4.1133 5.7040 5.7040 5.8631 5.8631 6.6769 6.6769 7.4103 7.4103 8.2034 8.2034 8.8524 8.8524 9.2417 9.2417 10.4880 10.4880 16.0202 16.0202 16.6488 16.6488 17.3806 17.3806 18.9576 18.9576 k = 0.0000 0.0000 0.4124 ( 1448 PWs) bands (ev): -7.3074 -7.3074 -3.9796 -3.9796 -1.7402 -1.7402 -1.7375 -1.7375 1.6395 1.6395 1.7657 1.7657 3.8427 3.8427 4.0415 4.0415 5.6076 5.6076 5.7463 5.7463 6.7662 6.7662 7.5040 7.5040 8.1951 8.1951 8.7912 8.7912 9.1977 9.1977 10.4960 10.4960 16.0572 16.0572 16.6662 16.6662 17.3467 17.3467 18.9614 18.9614 k = 0.0000 0.0000 0.3999 ( 1448 PWs) bands (ev): -7.3800 -7.3800 -3.8513 -3.8513 -1.7130 -1.7130 -1.7100 -1.7100 1.6574 1.6574 1.7954 1.7954 3.7815 3.7815 3.9718 3.9718 5.5024 5.5024 5.6299 5.6299 6.8576 6.8576 7.6002 7.6002 8.1857 8.1857 8.7185 8.7185 9.1528 9.1528 10.5032 10.5032 16.0994 16.0994 16.6766 16.6766 17.3291 17.3291 18.9548 18.9548 k = 0.0000 0.0000 0.3874 ( 1448 PWs) bands (ev): -7.4506 -7.4506 -3.7223 -3.7223 -1.6843 -1.6843 -1.6812 -1.6812 1.6757 1.6757 1.8264 1.8264 3.7226 3.7226 3.9045 3.9045 5.3913 5.3913 5.5143 5.5143 6.9499 6.9499 7.6934 7.6934 8.1795 8.1795 8.6378 8.6378 9.1039 9.1039 10.5098 10.5098 16.1465 16.1465 16.6788 16.6788 17.3292 17.3292 18.9375 18.9375 k = 0.0000 0.0000 0.3749 ( 1444 PWs) bands (ev): -7.5190 -7.5190 -3.5926 -3.5926 -1.6542 -1.6542 -1.6509 -1.6509 1.6943 1.6943 1.8588 1.8588 3.6659 3.6659 3.8396 3.8396 5.2765 5.2765 5.3996 5.3996 7.0419 7.0419 7.7749 7.7749 8.1848 8.1848 8.5515 8.5515 9.0493 9.0493 10.5158 10.5158 16.1976 16.1976 16.6730 16.6730 17.3473 17.3473 18.9092 18.9092 k = 0.0000 0.0000 0.3624 ( 1444 PWs) bands (ev): -7.5852 -7.5852 -3.4625 -3.4625 -1.6228 -1.6228 -1.6193 -1.6193 1.7130 1.7130 1.8925 1.8925 3.6115 3.6115 3.7772 3.7772 5.1593 5.1593 5.2862 5.2862 7.1323 7.1323 7.8324 7.8324 8.2139 8.2139 8.4611 8.4611 8.9876 8.9876 10.5216 10.5216 16.2518 16.2518 16.6604 16.6604 17.3818 17.3818 18.8691 18.8691 k = 0.0000 0.0000 0.3499 ( 1456 PWs) bands (ev): -7.6493 -7.6493 -3.3320 -3.3320 -1.5902 -1.5902 -1.5865 -1.5865 1.7315 1.7315 1.9273 1.9273 3.5593 3.5593 3.7174 3.7174 5.0406 5.0406 5.1741 5.1741 7.2194 7.2194 7.8582 7.8582 8.2754 8.2754 8.3678 8.3678 8.9184 8.9184 10.5272 10.5272 16.3081 16.3081 16.6427 16.6427 17.4306 17.4306 18.8166 18.8166 k = 0.0000 0.0000 0.3374 ( 1456 PWs) bands (ev): -7.7112 -7.7112 -3.2014 -3.2014 -1.5563 -1.5563 -1.5524 -1.5524 1.7496 1.7496 1.9633 1.9633 3.5095 3.5095 3.6604 3.6604 4.9215 4.9215 5.0639 5.0639 7.3007 7.3007 7.8593 7.8593 8.2727 8.2727 8.3646 8.3646 8.8418 8.8418 10.5331 10.5331 16.3657 16.3657 16.6223 16.6223 17.4917 17.4917 18.7517 18.7517 k = 0.0000 0.0000 0.3249 ( 1456 PWs) bands (ev): -7.7709 -7.7709 -3.0708 -3.0708 -1.5213 -1.5213 -1.5172 -1.5172 1.7671 1.7671 2.0003 2.0003 3.4620 3.4620 3.6065 3.6065 4.8025 4.8025 4.9557 4.9557 7.3720 7.3720 7.8502 7.8502 8.1763 8.1763 8.4706 8.4706 8.7580 8.7580 10.5393 10.5393 16.4233 16.4233 16.6006 16.6006 17.5629 17.5629 18.6755 18.6755 k = 0.0000 0.0000 0.3124 ( 1456 PWs) bands (ev): -7.8284 -7.8284 -2.9403 -2.9403 -1.4852 -1.4852 -1.4809 -1.4809 1.7836 1.7836 2.0383 2.0383 3.4165 3.4165 3.5559 3.5559 4.6840 4.6840 4.8497 4.8497 7.4261 7.4261 7.8453 7.8453 8.0791 8.0791 8.5862 8.5862 8.6674 8.6674 10.5460 10.5460 16.4795 16.4795 16.5786 16.5786 17.6427 17.6427 18.5895 18.5895 k = 0.0000 0.0000 0.2999 ( 1455 PWs) bands (ev): -7.8838 -7.8838 -2.8101 -2.8101 -1.4481 -1.4481 -1.4436 -1.4436 1.7989 1.7989 2.0772 2.0772 3.3731 3.3731 3.5090 3.5090 4.5664 4.5664 4.7461 4.7461 7.4542 7.4542 7.8572 7.8572 7.9816 7.9816 8.5706 8.5706 8.7072 8.7072 10.5535 10.5535 16.5327 16.5327 16.5571 16.5571 17.7297 17.7297 18.4953 18.4953 k = 0.0000 0.0000 0.2874 ( 1449 PWs) bands (ev): -7.9369 -7.9369 -2.6805 -2.6805 -1.4102 -1.4102 -1.4055 -1.4055 1.8125 1.8125 2.1169 2.1169 3.3314 3.3314 3.4662 3.4662 4.4502 4.4502 4.6452 4.6452 7.4521 7.4521 7.8840 7.8840 7.8925 7.8925 8.4681 8.4681 8.8315 8.8315 10.5620 10.5620 16.5360 16.5360 16.5824 16.5824 17.8228 17.8228 18.3941 18.3941 k = 0.0000 0.0000 0.2749 ( 1453 PWs) bands (ev): -7.9878 -7.9878 -2.5518 -2.5518 -1.3714 -1.3714 -1.3666 -1.3666 1.8243 1.8243 2.1572 2.1572 3.2912 3.2912 3.4280 3.4280 4.3356 4.3356 4.5472 4.5472 7.4252 7.4252 7.7871 7.7871 7.9465 7.9465 8.3607 8.3607 8.9576 8.9576 10.5714 10.5714 16.5163 16.5163 16.6261 16.6261 17.9212 17.9212 18.2872 18.2872 k = 0.0000 0.0000 0.2624 ( 1449 PWs) bands (ev): -8.0365 -8.0365 -2.4241 -2.4241 -1.3319 -1.3319 -1.3270 -1.3270 1.8338 1.8338 2.1980 2.1980 3.2524 3.2524 3.3948 3.3948 4.2230 4.2230 4.4523 4.4523 7.3820 7.3820 7.6908 7.6908 8.0117 8.0117 8.2492 8.2492 9.0846 9.0846 10.5821 10.5821 16.4979 16.4979 16.6630 16.6630 18.0241 18.0241 18.1757 18.1757 k = 0.0000 0.0000 0.2499 ( 1453 PWs) bands (ev): -8.0830 -8.0830 -2.2978 -2.2978 -1.2919 -1.2919 -1.2869 -1.2869 1.8408 1.8408 2.2392 2.2392 3.2147 3.2147 3.3668 3.3668 4.1126 4.1126 4.3609 4.3609 7.3291 7.3291 7.5955 7.5955 8.0820 8.0820 8.1343 8.1343 9.2120 9.2120 10.5941 10.5941 16.4806 16.4806 16.6919 16.6919 18.0606 18.0606 18.1306 18.1306 k = 0.0000 0.0000 0.2375 ( 1451 PWs) bands (ev): -8.1272 -8.1272 -2.1731 -2.1731 -1.2515 -1.2515 -1.2465 -1.2465 1.8450 1.8450 2.2807 2.2807 3.1781 3.1781 3.3442 3.3442 4.0047 4.0047 4.2730 4.2730 7.2704 7.2704 7.5017 7.5017 8.0169 8.0169 8.1539 8.1539 9.3392 9.3392 10.6076 10.6076 16.4646 16.4646 16.7121 16.7121 17.9428 17.9428 18.2401 18.2401 k = 0.0000 0.0000 0.2250 ( 1459 PWs) bands (ev): -8.1693 -8.1693 -2.0503 -2.0503 -1.2108 -1.2108 -1.2058 -1.2058 1.8462 1.8462 2.3223 2.3223 3.1427 3.1427 3.3270 3.3270 3.8995 3.8995 4.1889 4.1889 7.2082 7.2082 7.4095 7.4095 7.8976 7.8976 8.2251 8.2251 9.4657 9.4657 10.6226 10.6226 16.4497 16.4497 16.7229 16.7229 17.8233 17.8233 18.3519 18.3519 k = 0.0000 0.0000 0.2125 ( 1455 PWs) bands (ev): -8.2090 -8.2090 -1.9299 -1.9299 -1.1701 -1.1701 -1.1649 -1.1649 1.8443 1.8443 2.3637 2.3637 3.1087 3.1087 3.3150 3.3150 3.7973 3.7973 4.1090 4.1090 7.1443 7.1443 7.3194 7.3194 7.7776 7.7776 8.2946 8.2946 9.5910 9.5910 10.6392 10.6392 16.4360 16.4360 16.7249 16.7249 17.7028 17.7028 18.4655 18.4655 k = 0.0000 0.0000 0.2000 ( 1457 PWs) bands (ev): -8.2465 -8.2465 -1.8122 -1.8122 -1.1294 -1.1294 -1.1243 -1.1243 1.8392 1.8392 2.4049 2.4049 3.0761 3.0761 3.3079 3.3079 3.6985 3.6985 4.0332 4.0332 7.0796 7.0796 7.2316 7.2316 7.6574 7.6574 8.3614 8.3614 9.7146 9.7146 10.6574 10.6574 16.4233 16.4233 16.7184 16.7184 17.5822 17.5822 18.5800 18.5800 k = 0.0000 0.0000 0.1875 ( 1457 PWs) bands (ev): -8.2817 -8.2817 -1.6976 -1.6976 -1.0890 -1.0890 -1.0840 -1.0840 1.8311 1.8311 2.4456 2.4456 3.0453 3.0453 3.3055 3.3055 3.6033 3.6033 3.9619 3.9619 7.0150 7.0150 7.1464 7.1464 7.5381 7.5381 8.4250 8.4250 9.8361 9.8361 10.6770 10.6770 16.4116 16.4116 16.7041 16.7041 17.4623 17.4623 18.6949 18.6949 k = 0.0000 0.0000 0.1750 ( 1457 PWs) bands (ev): -8.3147 -8.3147 -1.5866 -1.5866 -1.0491 -1.0491 -1.0443 -1.0443 1.8200 1.8200 2.4855 2.4855 3.0162 3.0162 3.3073 3.3073 3.5119 3.5119 3.8952 3.8952 6.9513 6.9513 7.0642 7.0642 7.4204 7.4204 8.4848 8.4848 9.9548 9.9548 10.6981 10.6981 16.4008 16.4008 16.6832 16.6832 17.3438 17.3438 18.8096 18.8096 k = 0.0000 0.0000 0.1625 ( 1461 PWs) bands (ev): -8.3455 -8.3455 -1.4796 -1.4796 -1.0099 -1.0099 -1.0054 -1.0054 1.8062 1.8062 2.5245 2.5245 2.9890 2.9890 3.3128 3.3128 3.4246 3.4246 3.8331 3.8331 6.8890 6.8890 6.9854 6.9854 7.3051 7.3051 8.5406 8.5406 10.0702 10.0702 10.7202 10.7202 16.3909 16.3909 16.6567 16.6567 17.2277 17.2277 18.9232 18.9232 k = 0.0000 0.0000 0.1500 ( 1461 PWs) bands (ev): -8.3739 -8.3739 -1.3772 -1.3772 -0.9718 -0.9718 -0.9676 -0.9676 1.7902 1.7902 2.5622 2.5622 2.9638 2.9638 3.3215 3.3215 3.3419 3.3419 3.7758 3.7758 6.8288 6.8288 6.9102 6.9102 7.1932 7.1932 8.5923 8.5923 10.1817 10.1817 10.7433 10.7433 16.3818 16.3818 16.6263 16.6263 17.1147 17.1147 19.0351 19.0351 k = 0.0000 0.0000 0.1375 ( 1457 PWs) bands (ev): -8.4001 -8.4001 -1.2798 -1.2798 -0.9350 -0.9350 -0.9311 -0.9311 1.7723 1.7723 2.5985 2.5985 2.9405 2.9405 3.2640 3.2640 3.3328 3.3328 3.7234 3.7234 6.7711 6.7711 6.8391 6.8391 7.0855 7.0855 8.6397 8.6397 10.2889 10.2889 10.7671 10.7671 16.3736 16.3736 16.5930 16.5930 17.0057 17.0057 19.1445 19.1445 k = 0.0000 0.0000 0.1250 ( 1457 PWs) bands (ev): -8.4241 -8.4241 -1.1881 -1.1881 -0.8998 -0.8998 -0.8963 -0.8963 1.7530 1.7530 2.6330 2.6330 2.9193 2.9193 3.1912 3.1912 3.3462 3.3462 3.6759 3.6759 6.7164 6.7164 6.7724 6.7724 6.9829 6.9829 8.6826 8.6826 10.3905 10.3905 10.7910 10.7910 16.3662 16.3662 16.5581 16.5581 16.9016 16.9016 19.2506 19.2506 k = 0.0000 0.0000 0.1125 ( 1457 PWs) bands (ev): -8.4457 -8.4457 -1.1027 -1.1027 -0.8665 -0.8665 -0.8635 -0.8635 1.7329 1.7329 2.6655 2.6655 2.9001 2.9001 3.1239 3.1239 3.3610 3.3610 3.6332 3.6332 6.6653 6.6653 6.7105 6.7105 6.8863 6.8863 8.7211 8.7211 10.4862 10.4862 10.8147 10.8147 16.3596 16.3596 16.5229 16.5229 16.8034 16.8034 19.3525 19.3525 k = 0.0000 0.0000 0.1000 ( 1459 PWs) bands (ev): -8.4651 -8.4651 -1.0240 -1.0240 -0.8355 -0.8355 -0.8329 -0.8329 1.7126 1.7126 2.6955 2.6955 2.8829 2.8829 3.0624 3.0624 3.3765 3.3765 3.5955 3.5955 6.6181 6.6181 6.6538 6.6538 6.7967 6.7967 8.7552 8.7552 10.5750 10.5750 10.8377 10.8377 16.3536 16.3536 16.4882 16.4882 16.7119 16.7119 19.4490 19.4490 k = 0.0000 0.0000 0.0875 ( 1457 PWs) bands (ev): -8.4822 -8.4822 -0.9528 -0.9528 -0.8071 -0.8071 -0.8049 -0.8049 1.6927 1.6927 2.7229 2.7229 2.8678 2.8678 3.0072 3.0072 3.3922 3.3922 3.5625 3.5625 6.5753 6.5753 6.6026 6.6026 6.7148 6.7148 8.7850 8.7850 10.6561 10.6561 10.8595 10.8595 16.3484 16.3484 16.4553 16.4553 16.6282 16.6282 19.5392 19.5392 k = 0.0000 0.0000 0.0750 ( 1457 PWs) bands (ev): -8.4971 -8.4971 -0.8895 -0.8895 -0.7816 -0.7816 -0.7799 -0.7799 1.6738 1.6738 2.7474 2.7474 2.8548 2.8548 2.9584 2.9584 3.4073 3.4073 3.5342 3.5342 6.5373 6.5373 6.5574 6.5574 6.6417 6.6417 8.8105 8.8105 10.7287 10.7287 10.8797 10.8797 16.3439 16.3439 16.4250 16.4250 16.5532 16.5532 19.6218 19.6218 k = 0.0000 0.0000 0.0625 ( 1457 PWs) bands (ev): -8.5096 -8.5096 -0.8349 -0.8349 -0.7594 -0.7594 -0.7581 -0.7581 1.6566 1.6566 2.7686 2.7686 2.8438 2.8438 2.9165 2.9165 3.4214 3.4214 3.5105 3.5105 6.5044 6.5044 6.5184 6.5184 6.5782 6.5782 8.8319 8.8319 10.7919 10.7919 10.8977 10.8977 16.3400 16.3400 16.3979 16.3979 16.4878 16.4878 19.6954 19.6954 k = 0.0000 0.0000 0.0500 ( 1461 PWs) bands (ev): -8.5199 -8.5199 -0.7893 -0.7893 -0.7408 -0.7408 -0.7398 -0.7398 1.6416 1.6416 2.7864 2.7864 2.8348 2.8348 2.8818 2.8818 3.4337 3.4337 3.4913 3.4913 6.4770 6.4770 6.4861 6.4861 6.5249 6.5249 8.8492 8.8492 10.8448 10.8448 10.9131 10.9131 16.3368 16.3368 16.3749 16.3749 16.4329 16.4329 19.7585 19.7585 k = 0.0000 0.0000 0.0375 ( 1461 PWs) bands (ev): -8.5279 -8.5279 -0.7533 -0.7533 -0.7260 -0.7260 -0.7252 -0.7252 1.6294 1.6294 2.8005 2.8005 2.8278 2.8278 2.8545 2.8545 3.4439 3.4439 3.4766 3.4766 6.4554 6.4554 6.4606 6.4606 6.4827 6.4827 8.8626 8.8626 10.8869 10.8869 10.9255 10.9255 16.3341 16.3341 16.3565 16.3565 16.3894 16.3894 19.8096 19.8097 k = 0.0000 0.0000 0.0250 ( 1465 PWs) bands (ev): -8.5336 -8.5336 -0.7274 -0.7274 -0.7153 -0.7153 -0.7146 -0.7146 1.6203 1.6203 2.8106 2.8106 2.8229 2.8229 2.8348 2.8348 3.4515 3.4515 3.4661 3.4661 6.4397 6.4397 6.4423 6.4423 6.4522 6.4522 8.8720 8.8720 10.9174 10.9174 10.9346 10.9346 16.3316 16.3316 16.3433 16.3433 16.3581 16.3581 19.8472 19.8473 k = 0.0000 0.0000 0.0125 ( 1473 PWs) bands (ev): -8.5371 -8.5371 -0.7117 -0.7117 -0.7088 -0.7088 -0.7082 -0.7082 1.6147 1.6147 2.8166 2.8166 2.8199 2.8199 2.8230 2.8230 3.4561 3.4561 3.4598 3.4598 6.4298 6.4298 6.4315 6.4315 6.4338 6.4338 8.8775 8.8775 10.9358 10.9358 10.9402 10.9402 16.3280 16.3280 16.3363 16.3363 16.3399 16.3399 19.8699 19.8699 k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -8.5382 -8.5382 -0.7070 -0.7070 -0.7061 -0.7061 -0.7060 -0.7060 1.6128 1.6128 2.8177 2.8177 2.8194 2.8194 2.8194 2.8194 3.4577 3.4577 3.4577 3.4577 6.4260 6.4260 6.4279 6.4279 6.4280 6.4280 8.8792 8.8792 10.9420 10.9420 10.9420 10.9420 16.3253 16.3253 16.3345 16.3345 16.3345 16.3345 19.8766 19.8789 k = 0.0000 0.0000 0.0000 ( 1481 PWs) bands (ev): -8.5382 -8.5382 -0.7070 -0.7070 -0.7061 -0.7061 -0.7060 -0.7060 1.6128 1.6128 2.8177 2.8177 2.8194 2.8194 2.8194 2.8194 3.4577 3.4577 3.4577 3.4577 6.4260 6.4260 6.4279 6.4279 6.4280 6.4280 8.8792 8.8792 10.9420 10.9420 10.9420 10.9420 16.3253 16.3253 16.3345 16.3345 16.3345 16.3345 19.8766 19.8791 k = 0.0042 0.0059 0.0102 ( 1475 PWs) bands (ev): -8.5371 -8.5371 -0.7102 -0.7102 -0.7094 -0.7094 -0.7091 -0.7091 1.6147 1.6147 2.8187 2.8187 2.8202 2.8202 2.8206 2.8206 3.4580 3.4580 3.4580 3.4580 6.4302 6.4302 6.4321 6.4321 6.4327 6.4327 8.8774 8.8774 10.9380 10.9380 10.9380 10.9380 16.3283 16.3283 16.3369 16.3369 16.3390 16.3390 19.8706 19.8706 k = 0.0083 0.0118 0.0204 ( 1469 PWs) bands (ev): -8.5336 -8.5336 -0.7203 -0.7203 -0.7188 -0.7188 -0.7183 -0.7183 1.6204 1.6204 2.8208 2.8208 2.8233 2.8233 2.8242 2.8242 3.4587 3.4587 3.4587 3.4587 6.4419 6.4419 6.4456 6.4456 6.4467 6.4467 8.8719 8.8719 10.9259 10.9259 10.9259 10.9259 16.3332 16.3332 16.3475 16.3475 16.3522 16.3522 19.8513 19.8516 k = 0.0125 0.0177 0.0306 ( 1463 PWs) bands (ev): -8.5279 -8.5279 -0.7373 -0.7373 -0.7341 -0.7341 -0.7335 -0.7335 1.6297 1.6297 2.8237 2.8237 2.8290 2.8290 2.8300 2.8300 3.4601 3.4601 3.4601 3.4601 6.4603 6.4603 6.4687 6.4687 6.4699 6.4699 8.8627 8.8627 10.9060 10.9060 10.9060 10.9060 16.3376 16.3376 16.3685 16.3685 16.3740 16.3740 19.8194 19.8194 k = 0.0167 0.0236 0.0408 ( 1463 PWs) bands (ev): -8.5199 -8.5199 -0.7608 -0.7608 -0.7553 -0.7553 -0.7547 -0.7547 1.6426 1.6426 2.8277 2.8277 2.8372 2.8372 2.8382 2.8382 3.4621 3.4621 3.4621 3.4621 6.4858 6.4858 6.5009 6.5009 6.5021 6.5021 8.8496 8.8496 10.8783 10.8783 10.8784 10.8784 16.3428 16.3428 16.3983 16.3983 16.4040 16.4040 19.7760 19.7760 k = 0.0208 0.0295 0.0510 ( 1463 PWs) bands (ev): -8.5096 -8.5096 -0.7907 -0.7907 -0.7823 -0.7823 -0.7817 -0.7817 1.6589 1.6589 2.8328 2.8328 2.8477 2.8477 2.8488 2.8488 3.4649 3.4649 3.4650 3.4650 6.5181 6.5181 6.5417 6.5417 6.5429 6.5429 8.8330 8.8330 10.8433 10.8433 10.8434 10.8434 16.3489 16.3489 16.4360 16.4360 16.4419 16.4419 19.7227 19.7241 k = 0.0250 0.0354 0.0612 ( 1463 PWs) bands (ev): -8.4971 -8.4971 -0.8266 -0.8266 -0.8149 -0.8149 -0.8143 -0.8143 1.6785 1.6785 2.8392 2.8392 2.8605 2.8605 2.8616 2.8616 3.4686 3.4686 3.4688 3.4688 6.5570 6.5570 6.5908 6.5908 6.5920 6.5920 8.8128 8.8128 10.8013 10.8013 10.8015 10.8015 16.3560 16.3560 16.4812 16.4812 16.4871 16.4871 19.6597 19.6598 k = 0.0292 0.0412 0.0714 ( 1463 PWs) bands (ev): -8.4822 -8.4822 -0.8681 -0.8681 -0.8528 -0.8528 -0.8523 -0.8523 1.7012 1.7012 2.8469 2.8469 2.8756 2.8756 2.8767 2.8767 3.4735 3.4735 3.4737 3.4737 6.6022 6.6022 6.6476 6.6476 6.6488 6.6488 8.7893 8.7893 10.7528 10.7528 10.7530 10.7530 16.3636 16.3636 16.5332 16.5332 16.5391 16.5391 19.5897 19.5910 k = 0.0333 0.0471 0.0816 ( 1463 PWs) bands (ev): -8.4651 -8.4651 -0.9149 -0.9149 -0.8958 -0.8958 -0.8953 -0.8953 1.7268 1.7268 2.8560 2.8560 2.8929 2.8929 2.8940 2.8940 3.4797 3.4797 3.4800 3.4800 6.6532 6.6532 6.7118 6.7118 6.7129 6.7129 8.7625 8.7625 10.6983 10.6983 10.6985 10.6985 16.3717 16.3717 16.5913 16.5913 16.5972 16.5972 19.5135 19.5143 k = 0.0375 0.0530 0.0919 ( 1463 PWs) bands (ev): -8.4457 -8.4457 -0.9666 -0.9666 -0.9437 -0.9437 -0.9432 -0.9432 1.7551 1.7551 2.8665 2.8665 2.9124 2.9124 2.9135 2.9135 3.4874 3.4874 3.4878 3.4878 6.7098 6.7098 6.7827 6.7827 6.7837 6.7837 8.7325 8.7325 10.6381 10.6381 10.6384 10.6384 16.3799 16.3799 16.6546 16.6546 16.6606 16.6606 19.4307 19.4307 k = 0.0417 0.0589 0.1021 ( 1466 PWs) bands (ev): -8.4240 -8.4240 -1.0228 -1.0228 -0.9962 -0.9962 -0.9957 -0.9957 1.7860 1.7860 2.8786 2.8786 2.9341 2.9341 2.9352 2.9352 3.4967 3.4967 3.4971 3.4971 6.7714 6.7714 6.8598 6.8598 6.8608 6.8608 8.6996 8.6996 10.5727 10.5727 10.5730 10.5730 16.3879 16.3879 16.7225 16.7225 16.7284 16.7284 19.3451 19.3465 k = 0.0458 0.0648 0.1123 ( 1466 PWs) bands (ev): -8.4001 -8.4001 -1.0831 -1.0831 -1.0529 -1.0529 -1.0524 -1.0524 1.8193 1.8193 2.8923 2.8923 2.9579 2.9579 2.9591 2.9591 3.5079 3.5079 3.5083 3.5083 6.8376 6.8376 6.9424 6.9424 6.9433 6.9433 8.6640 8.6640 10.5029 10.5029 10.5033 10.5033 16.3953 16.3953 16.7938 16.7938 16.7997 16.7997 19.2567 19.2572 k = 0.0500 0.0707 0.1225 ( 1466 PWs) bands (ev): -8.3739 -8.3739 -1.1471 -1.1471 -1.1135 -1.1135 -1.1130 -1.1130 1.8548 1.8548 2.9077 2.9077 2.9839 2.9839 2.9850 2.9850 3.5209 3.5209 3.5215 3.5215 6.9077 6.9077 7.0300 7.0300 7.0309 7.0309 8.6257 8.6257 10.4290 10.4290 10.4294 10.4294 16.4017 16.4017 16.8675 16.8675 16.8734 16.8734 19.1671 19.1672 k = 0.0542 0.0766 0.1327 ( 1463 PWs) bands (ev): -8.3454 -8.3454 -1.2144 -1.2144 -1.1777 -1.1777 -1.1773 -1.1773 1.8925 1.8925 2.9248 2.9248 3.0119 3.0119 3.0131 3.0131 3.5361 3.5361 3.5367 3.5367 6.9814 6.9814 7.1220 7.1220 7.1229 7.1229 8.5852 8.5852 10.3514 10.3514 10.3519 10.3519 16.4070 16.4070 16.9424 16.9424 16.9483 16.9483 19.0778 19.0780 k = 0.0583 0.0825 0.1429 ( 1463 PWs) bands (ev): -8.3146 -8.3146 -1.2847 -1.2847 -1.2452 -1.2452 -1.2448 -1.2448 1.9322 1.9322 2.9437 2.9437 3.0420 3.0420 3.0431 3.0431 3.5534 3.5534 3.5540 3.5540 7.0578 7.0578 7.2178 7.2178 7.2186 7.2186 8.5425 8.5425 10.2707 10.2707 10.2713 10.2713 16.4106 16.4106 17.0169 17.0169 17.0227 17.0227 18.9903 18.9903 k = 0.0625 0.0884 0.1531 ( 1463 PWs) bands (ev): -8.2816 -8.2816 -1.3578 -1.3578 -1.3157 -1.3157 -1.3154 -1.3154 1.9738 1.9738 2.9645 2.9645 3.0741 3.0741 3.0752 3.0752 3.5729 3.5729 3.5737 3.5737 7.1365 7.1365 7.3166 7.3166 7.3173 7.3173 8.4980 8.4980 10.1873 10.1873 10.1879 10.1879 16.4123 16.4123 17.0892 17.0892 17.0951 17.0951 18.9065 18.9065 k = 0.0667 0.0943 0.1633 ( 1463 PWs) bands (ev): -8.2463 -8.2463 -1.4331 -1.4331 -1.3889 -1.3889 -1.3886 -1.3886 2.0173 2.0173 2.9872 2.9872 3.1081 3.1081 3.1093 3.1093 3.5948 3.5948 3.5956 3.5956 7.2167 7.2167 7.4179 7.4179 7.4186 7.4186 8.4520 8.4520 10.1015 10.1015 10.1022 10.1022 16.4118 16.4118 17.1572 17.1572 17.1630 17.1630 18.8288 18.8288 k = 0.0708 0.1002 0.1735 ( 1466 PWs) bands (ev): -8.2088 -8.2088 -1.5106 -1.5106 -1.4645 -1.4645 -1.4642 -1.4642 2.0625 2.0625 3.0117 3.0117 3.1441 3.1441 3.1452 3.1452 3.6190 3.6190 3.6199 3.6199 7.2975 7.2975 7.5210 7.5210 7.5217 7.5217 8.4049 8.4049 10.0138 10.0138 10.0146 10.0146 16.4088 16.4088 17.2181 17.2181 17.2238 17.2238 18.7599 18.7599 k = 0.0750 0.1061 0.1837 ( 1460 PWs) bands (ev): -8.1690 -8.1690 -1.5897 -1.5897 -1.5422 -1.5422 -1.5419 -1.5419 2.1096 2.1096 3.0383 3.0383 3.1820 3.1820 3.1832 3.1832 3.6457 3.6457 3.6467 3.6467 7.3781 7.3781 7.6253 7.6253 7.6259 7.6259 8.3574 8.3574 9.9246 9.9246 9.9254 9.9254 16.4037 16.4037 17.2689 17.2689 17.2745 17.2745 18.7031 18.7031 k = 0.0792 0.1120 0.1939 ( 1460 PWs) bands (ev): -8.1269 -8.1269 -1.6704 -1.6704 -1.6217 -1.6217 -1.6214 -1.6214 2.1583 2.1583 3.0668 3.0668 3.2218 3.2218 3.2229 3.2229 3.6749 3.6749 3.6759 3.6759 7.4571 7.4571 7.7301 7.7301 7.7306 7.7306 8.3101 8.3101 9.8343 9.8343 9.8351 9.8351 16.3956 16.3956 17.3062 17.3062 17.3116 17.3116 18.6619 18.6619 k = 0.0833 0.1179 0.2041 ( 1460 PWs) bands (ev): -8.0827 -8.0827 -1.7523 -1.7523 -1.7028 -1.7028 -1.7025 -1.7025 2.2088 2.2088 3.0973 3.0973 3.2634 3.2634 3.2645 3.2645 3.7064 3.7064 3.7075 3.7075 7.5330 7.5330 7.8345 7.8345 7.8350 7.8350 8.2643 8.2643 9.7431 9.7431 9.7440 9.7440 16.3850 16.3850 17.3271 17.3271 17.3323 17.3323 18.6393 18.6393 k = 0.0875 0.1237 0.2143 ( 1448 PWs) bands (ev): -8.0361 -8.0361 -1.8353 -1.8353 -1.7852 -1.7852 -1.7849 -1.7849 2.2610 2.2610 3.1299 3.1299 3.3069 3.3069 3.3080 3.3080 3.7406 3.7406 3.7417 3.7417 7.6035 7.6035 7.9380 7.9380 7.9384 7.9384 8.2217 8.2217 9.6515 9.6515 9.6524 9.6524 16.3721 16.3721 17.3298 17.3298 17.3347 17.3347 18.6372 18.6372 k = 0.0917 0.1296 0.2245 ( 1448 PWs) bands (ev): -7.9874 -7.9874 -1.9191 -1.9191 -1.8687 -1.8687 -1.8685 -1.8685 2.3147 2.3147 3.1645 3.1645 3.3521 3.3521 3.3532 3.3532 3.7771 3.7771 3.7782 3.7782 7.6649 7.6649 8.0394 8.0394 8.0398 8.0398 8.1855 8.1855 9.5599 9.5599 9.5608 9.5608 16.3569 16.3569 17.3145 17.3145 17.3191 17.3191 18.6557 18.6557 k = 0.0958 0.1355 0.2347 ( 1448 PWs) bands (ev): -7.9364 -7.9364 -2.0035 -2.0035 -1.9531 -1.9531 -1.9529 -1.9529 2.3701 2.3701 3.2011 3.2011 3.3990 3.3990 3.4002 3.4002 3.8161 3.8161 3.8173 3.8173 7.7120 7.7120 8.1379 8.1379 8.1383 8.1383 8.1607 8.1607 9.4687 9.4687 9.4697 9.4697 16.3398 16.3398 17.2833 17.2833 17.2876 17.2876 18.6930 18.6930 k = 0.1000 0.1414 0.2449 ( 1454 PWs) bands (ev): -7.8832 -7.8832 -2.0884 -2.0884 -2.0382 -2.0382 -2.0379 -2.0379 2.4271 2.4271 3.2397 3.2397 3.4477 3.4477 3.4488 3.4488 3.8575 3.8575 3.8587 3.8587 7.7381 7.7381 8.1529 8.1529 8.2326 8.2326 8.2329 8.2329 9.3786 9.3786 9.3797 9.3797 16.3214 16.3214 17.2394 17.2394 17.2435 17.2435 18.7459 18.7459 k = 0.1042 0.1473 0.2552 ( 1448 PWs) bands (ev): -7.8277 -7.8277 -2.1735 -2.1735 -2.1237 -2.1237 -2.1235 -2.1235 2.4857 2.4857 3.2803 3.2803 3.4981 3.4981 3.4992 3.4992 3.9013 3.9013 3.9026 3.9026 7.7394 7.7394 8.1659 8.1659 8.3218 8.3218 8.3221 8.3221 9.2905 9.2905 9.2916 9.2916 16.3023 16.3023 17.1868 17.1868 17.1906 17.1906 18.8110 18.8110 k = 0.1083 0.1532 0.2654 ( 1454 PWs) bands (ev): -7.7701 -7.7701 -2.2588 -2.2588 -2.2095 -2.2095 -2.2093 -2.2093 2.5459 2.5459 3.3230 3.3230 3.5501 3.5501 3.5512 3.5512 3.9476 3.9476 3.9489 3.9489 7.7187 7.7187 8.1961 8.1961 8.4037 8.4037 8.4039 8.4039 9.2056 9.2056 9.2067 9.2067 16.2829 16.2829 17.1288 17.1288 17.1323 17.1323 18.8852 18.8852 k = 0.1125 0.1591 0.2756 ( 1454 PWs) bands (ev): -7.7103 -7.7103 -2.3439 -2.3439 -2.2955 -2.2955 -2.2953 -2.2953 2.6078 2.6078 3.3676 3.3676 3.6037 3.6037 3.6049 3.6049 3.9962 3.9962 3.9976 3.9976 7.6826 7.6826 8.2365 8.2365 8.4753 8.4753 8.4755 8.4755 9.1263 9.1263 9.1275 9.1275 16.2639 16.2639 17.0683 17.0683 17.0717 17.0717 18.9658 18.9658 k = 0.1167 0.1650 0.2858 ( 1454 PWs) bands (ev): -7.6482 -7.6482 -2.4289 -2.4289 -2.3814 -2.3814 -2.3812 -2.3812 2.6713 2.6713 3.4143 3.4143 3.6590 3.6590 3.6602 3.6602 4.0471 4.0471 4.0485 4.0485 7.6368 7.6368 8.2807 8.2807 8.5320 8.5320 8.5322 8.5322 9.0567 9.0567 9.0578 9.0578 16.2462 16.2462 17.0080 17.0080 17.0113 17.0113 19.0506 19.0506 k = 0.1208 0.1709 0.2960 ( 1442 PWs) bands (ev): -7.5840 -7.5840 -2.5136 -2.5136 -2.4671 -2.4671 -2.4669 -2.4669 2.7364 2.7364 3.4629 3.4629 3.7159 3.7159 3.7171 3.7171 4.1004 4.1004 4.1018 4.1018 7.5855 7.5855 8.3245 8.3245 8.5661 8.5661 8.5665 8.5665 9.0038 9.0038 9.0048 9.0048 16.2306 16.2306 16.9499 16.9499 16.9530 16.9530 19.1381 19.1381 k = 0.1250 0.1768 0.3062 ( 1430 PWs) bands (ev): -7.5175 -7.5175 -2.5978 -2.5978 -2.5525 -2.5525 -2.5524 -2.5524 2.8033 2.8033 3.5135 3.5135 3.7744 3.7744 3.7756 3.7756 4.1559 4.1559 4.1574 4.1574 7.5303 7.5303 8.3650 8.3650 8.5691 8.5691 8.5697 8.5697 8.9755 8.9755 8.9763 8.9763 16.2180 16.2180 16.8957 16.8957 16.8987 16.8987 19.1708 19.1708 k = 0.1292 0.1827 0.3164 ( 1451 PWs) bands (ev): -7.4489 -7.4489 -2.6816 -2.6816 -2.6376 -2.6376 -2.6374 -2.6374 2.8716 2.8716 3.5660 3.5660 3.8343 3.8343 3.8355 3.8355 4.2134 4.2134 4.2150 4.2150 7.4728 7.4728 8.4002 8.4002 8.5388 8.5388 8.5397 8.5397 8.9729 8.9729 8.9735 8.9735 16.2084 16.2084 16.8465 16.8465 16.8494 16.8494 19.1574 19.1574 k = 0.1333 0.1886 0.3266 ( 1451 PWs) bands (ev): -7.3781 -7.3781 -2.7647 -2.7647 -2.7220 -2.7220 -2.7219 -2.7219 2.9416 2.9416 3.6205 3.6205 3.8958 3.8958 3.8970 3.8970 4.2732 4.2732 4.2747 4.2747 7.4138 7.4138 8.4292 8.4292 8.4844 8.4844 8.4854 8.4854 8.9871 8.9871 8.9875 8.9875 16.2031 16.2031 16.8039 16.8039 16.8067 16.8067 19.1434 19.1434 k = 0.1375 0.1945 0.3368 ( 1451 PWs) bands (ev): -7.3052 -7.3052 -2.8470 -2.8470 -2.8058 -2.8058 -2.8057 -2.8057 3.0132 3.0132 3.6769 3.6769 3.9588 3.9588 3.9599 3.9599 4.3350 4.3350 4.3366 4.3366 7.3539 7.3539 8.4159 8.4159 8.4171 8.4171 8.4509 8.4509 9.0070 9.0070 9.0072 9.0072 16.2025 16.2025 16.7686 16.7686 16.7714 16.7714 19.1283 19.1283 k = 0.1417 0.2003 0.3470 ( 1445 PWs) bands (ev): -7.2302 -7.2302 -2.9285 -2.9285 -2.8888 -2.8888 -2.8887 -2.8887 3.0865 3.0865 3.7352 3.7352 4.0232 4.0232 4.0244 4.0244 4.3989 4.3989 4.4005 4.4005 7.2936 7.2936 8.3404 8.3404 8.3416 8.3416 8.4647 8.4647 9.0254 9.0254 9.0255 9.0255 16.2076 16.2076 16.7416 16.7416 16.7443 16.7443 19.1121 19.1121 k = 0.1458 0.2062 0.3572 ( 1451 PWs) bands (ev): -7.1530 -7.1530 -3.0092 -3.0092 -2.9710 -2.9710 -2.9709 -2.9709 3.1613 3.1613 3.7953 3.7953 4.0890 4.0890 4.0902 4.0902 4.4646 4.4646 4.4662 4.4662 7.2329 7.2329 8.2612 8.2612 8.2625 8.2625 8.4695 8.4695 9.0381 9.0381 9.0381 9.0381 16.2182 16.2182 16.7233 16.7233 16.7259 16.7259 19.0941 19.0941 k = 0.1500 0.2121 0.3674 ( 1451 PWs) bands (ev): -7.0737 -7.0737 -3.0888 -3.0888 -3.0522 -3.0522 -3.0521 -3.0521 3.2378 3.2378 3.8573 3.8573 4.1563 4.1563 4.1574 4.1574 4.5322 4.5322 4.5339 4.5339 7.1723 7.1723 8.1805 8.1805 8.1819 8.1819 8.4653 8.4653 9.0430 9.0430 9.0431 9.0431 16.2352 16.2352 16.7142 16.7142 16.7168 16.7168 19.0744 19.0744 k = 0.1542 0.2180 0.3776 ( 1457 PWs) bands (ev): -6.9922 -6.9922 -3.1674 -3.1674 -3.1324 -3.1324 -3.1323 -3.1323 3.3159 3.3159 3.9210 3.9210 4.2248 4.2248 4.2260 4.2260 4.6016 4.6016 4.6032 4.6032 7.1118 7.1118 8.0993 8.0993 8.1007 8.1007 8.4518 8.4518 9.0389 9.0389 9.0390 9.0390 16.2585 16.2585 16.7146 16.7146 16.7171 16.7171 19.0525 19.0525 k = 0.1583 0.2239 0.3878 ( 1460 PWs) bands (ev): -6.9087 -6.9087 -3.2448 -3.2448 -3.2115 -3.2115 -3.2114 -3.2114 3.3956 3.3956 3.9865 3.9865 4.2947 4.2947 4.2958 4.2958 4.6726 4.6726 4.6743 4.6743 7.0516 7.0516 8.0182 8.0182 8.0197 8.0197 8.4288 8.4288 9.0251 9.0251 9.0251 9.0251 16.2883 16.2883 16.7244 16.7244 16.7269 16.7269 19.0285 19.0285 k = 0.1625 0.2298 0.3980 ( 1448 PWs) bands (ev): -6.8230 -6.8230 -3.3210 -3.3210 -3.2894 -3.2894 -3.2893 -3.2893 3.4770 3.4770 4.0538 4.0538 4.3658 4.3658 4.3670 4.3670 4.7453 4.7453 4.7470 4.7470 6.9920 6.9920 7.9379 7.9379 7.9394 7.9394 8.3964 8.3964 9.0013 9.0013 9.0014 9.0014 16.3250 16.3250 16.7438 16.7438 16.7462 16.7462 19.0021 19.0021 k = 0.1667 0.2357 0.4082 ( 1448 PWs) bands (ev): -6.7353 -6.7353 -3.3960 -3.3960 -3.3661 -3.3661 -3.3659 -3.3659 3.5600 3.5600 4.1227 4.1227 4.4381 4.4381 4.4393 4.4393 4.8193 4.8193 4.8211 4.8211 6.9328 6.9328 7.8585 7.8585 7.8601 7.8601 8.3545 8.3545 8.9673 8.9673 8.9674 8.9674 16.3681 16.3681 16.7722 16.7722 16.7745 16.7745 18.9733 18.9733 k = 0.1708 0.2416 0.4185 ( 1460 PWs) bands (ev): -6.6455 -6.6455 -3.4697 -3.4697 -3.4415 -3.4415 -3.4414 -3.4414 3.6445 3.6445 4.1933 4.1933 4.5115 4.5115 4.5126 4.5126 4.8947 4.8947 4.8964 4.8964 6.8743 6.8743 7.7803 7.7803 7.7819 7.7819 8.3033 8.3033 8.9233 8.9233 8.9234 8.9234 16.4174 16.4174 16.8092 16.8092 16.8114 16.8114 18.9417 18.9417 k = 0.1750 0.2475 0.4287 ( 1460 PWs) bands (ev): -6.5537 -6.5537 -3.5420 -3.5420 -3.5155 -3.5155 -3.5154 -3.5154 3.7306 3.7306 4.2654 4.2654 4.5859 4.5859 4.5871 4.5871 4.9712 4.9712 4.9730 4.9730 6.8165 6.8165 7.7036 7.7036 7.7053 7.7053 8.2431 8.2431 8.8697 8.8697 8.8698 8.8698 16.4727 16.4727 16.8542 16.8542 16.8564 16.8564 18.9076 18.9076 k = 0.1792 0.2534 0.4389 ( 1457 PWs) bands (ev): -6.4598 -6.4598 -3.6129 -3.6129 -3.5881 -3.5881 -3.5880 -3.5880 3.8183 3.8183 4.3391 4.3391 4.6613 4.6613 4.6625 4.6625 5.0487 5.0487 5.0505 5.0505 6.7597 6.7597 7.6286 7.6286 7.6303 7.6303 8.1743 8.1743 8.8070 8.8070 8.8070 8.8070 16.5338 16.5338 16.9066 16.9066 16.9088 16.9088 18.8708 18.8708 k = 0.1833 0.2593 0.4491 ( 1451 PWs) bands (ev): -6.3639 -6.3639 -3.6824 -3.6824 -3.6592 -3.6592 -3.6591 -3.6591 3.9077 3.9077 4.4143 4.4143 4.7376 4.7376 4.7387 4.7387 5.1270 5.1270 5.1288 5.1288 6.7037 6.7037 7.5555 7.5555 7.5572 7.5572 8.0970 8.0970 8.7355 8.7355 8.7355 8.7355 16.5998 16.5998 16.9653 16.9653 16.9674 16.9674 18.8312 18.8312 k = 0.1875 0.2652 0.4593 ( 1451 PWs) bands (ev): -6.2660 -6.2660 -3.7503 -3.7503 -3.7288 -3.7288 -3.7287 -3.7287 3.9985 3.9985 4.4909 4.4909 4.8145 4.8145 4.8156 4.8156 5.2059 5.2059 5.2077 5.2077 6.6488 6.6488 7.4845 7.4845 7.4863 7.4863 8.0118 8.0118 8.6559 8.6559 8.6560 8.6560 16.6703 16.6703 17.0293 17.0293 17.0314 17.0314 18.7887 18.7887 k = 0.1917 0.2711 0.4695 ( 1451 PWs) bands (ev): -6.1661 -6.1661 -3.8168 -3.8168 -3.7969 -3.7969 -3.7968 -3.7968 4.0909 4.0909 4.5687 4.5687 4.8919 4.8919 4.8929 4.8929 5.2849 5.2849 5.2868 5.2868 6.5951 6.5951 7.4159 7.4159 7.4177 7.4177 7.9192 7.9192 8.5691 8.5691 8.5692 8.5692 16.7446 16.7446 17.0976 17.0976 17.0996 17.0996 18.7435 18.7435 k = 0.1958 0.2770 0.4797 ( 1457 PWs) bands (ev): -6.0642 -6.0642 -3.8817 -3.8817 -3.8635 -3.8635 -3.8634 -3.8634 4.1848 4.1848 4.6477 4.6477 4.9695 4.9695 4.9706 4.9706 5.3639 5.3639 5.3657 5.3657 6.5424 6.5424 7.3500 7.3500 7.3518 7.3518 7.8193 7.8193 8.4757 8.4757 8.4757 8.4757 16.8221 16.8221 17.1688 17.1688 17.1707 17.1707 18.6953 18.6953 k = 0.2000 0.2828 0.4899 ( 1457 PWs) bands (ev): -5.9604 -5.9604 -3.9450 -3.9450 -3.9284 -3.9284 -3.9282 -3.9282 4.2801 4.2801 4.7278 4.7278 5.0472 5.0472 5.0483 5.0483 5.4423 5.4423 5.4442 5.4442 6.4913 6.4913 7.2872 7.2872 7.2890 7.2890 7.7132 7.7132 8.3766 8.3766 8.3767 8.3767 16.9023 16.9023 17.2418 17.2418 17.2437 17.2437 18.6444 18.6444 k = 0.2042 0.2887 0.5001 ( 1457 PWs) bands (ev): -5.8547 -5.8547 -4.0066 -4.0066 -3.9916 -3.9916 -3.9915 -3.9915 4.3770 4.3770 4.8088 4.8088 5.1246 5.1246 5.1256 5.1256 5.5196 5.5196 5.5215 5.5215 6.4416 6.4416 7.2281 7.2281 7.2300 7.2300 7.6011 7.6011 8.2728 8.2728 8.2729 8.2729 16.9843 16.9843 17.3153 17.3153 17.3171 17.3171 18.5906 18.5906 k = 0.2083 0.2946 0.5103 ( 1448 PWs) bands (ev): -5.7470 -5.7470 -4.0666 -4.0666 -4.0531 -4.0531 -4.0530 -4.0530 4.4753 4.4753 4.8905 4.8905 5.2011 5.2011 5.2021 5.2021 5.5951 5.5951 5.5970 5.5970 6.3936 6.3936 7.1734 7.1734 7.1753 7.1753 7.4837 7.4837 8.1652 8.1652 8.1653 8.1653 17.0675 17.0675 17.3880 17.3880 17.3898 17.3898 18.5341 18.5341 k = 0.2125 0.3005 0.5205 ( 1454 PWs) bands (ev): -5.6374 -5.6374 -4.1250 -4.1250 -4.1130 -4.1130 -4.1129 -4.1129 4.5750 4.5750 4.9726 4.9726 5.2760 5.2760 5.2770 5.2770 5.6681 5.6681 5.6700 5.6700 6.3473 6.3473 7.1241 7.1241 7.1260 7.1260 7.3613 7.3613 8.0546 8.0546 8.0549 8.0549 17.1512 17.1512 17.4583 17.4583 17.4600 17.4600 18.4748 18.4748 k = 0.2167 0.3064 0.5307 ( 1454 PWs) bands (ev): -5.5260 -5.5260 -4.1816 -4.1816 -4.1711 -4.1711 -4.1710 -4.1710 4.6762 4.6762 5.0546 5.0546 5.3484 5.3484 5.3492 5.3492 5.7376 5.7376 5.7396 5.7396 6.3034 6.3034 7.0813 7.0813 7.0832 7.0832 7.2346 7.2346 7.9424 7.9424 7.9427 7.9427 17.2347 17.2347 17.5251 17.5251 17.5267 17.5267 18.4128 18.4128 k = 0.2208 0.3123 0.5409 ( 1454 PWs) bands (ev): -5.4127 -5.4127 -4.2365 -4.2365 -4.2274 -4.2274 -4.2273 -4.2273 4.7787 4.7787 5.1360 5.1360 5.4167 5.4167 5.4175 5.4175 5.8029 5.8029 5.8048 5.8048 6.2620 6.2620 7.0466 7.0466 7.0486 7.0486 7.1042 7.1042 7.8296 7.8296 7.8300 7.8300 17.3174 17.3174 17.5872 17.5872 17.5888 17.5888 18.3482 18.3482 k = 0.2250 0.3182 0.5511 ( 1454 PWs) bands (ev): -5.2976 -5.2976 -4.2896 -4.2896 -4.2819 -4.2819 -4.2818 -4.2818 4.8825 4.8825 5.2161 5.2161 5.4789 5.4789 5.4797 5.4797 5.8632 5.8632 5.8651 5.8651 6.2238 6.2238 6.9705 6.9705 7.0220 7.0220 7.0240 7.0240 7.7175 7.7175 7.7181 7.7181 17.3987 17.3987 17.6435 17.6435 17.6450 17.6450 18.2811 18.2811 k = 0.2292 0.3241 0.5613 ( 1454 PWs) bands (ev): -5.1807 -5.1807 -4.3410 -4.3410 -4.3347 -4.3347 -4.3346 -4.3346 4.9876 4.9876 5.2935 5.2935 5.5320 5.5320 5.5327 5.5327 5.9184 5.9184 5.9203 5.9203 6.1898 6.1898 6.8346 6.8346 7.0093 7.0093 7.0112 7.0112 7.6078 7.6078 7.6085 7.6085 17.4781 17.4781 17.6932 17.6932 17.6947 17.6947 18.2114 18.2114 k = 0.2333 0.3300 0.5715 ( 1454 PWs) bands (ev): -5.0621 -5.0621 -4.3905 -4.3905 -4.3856 -4.3856 -4.3855 -4.3855 5.0940 5.0940 5.3662 5.3662 5.5719 5.5719 5.5726 5.5726 5.9696 5.9696 5.9713 5.9713 6.1613 6.1613 6.6971 6.6971 7.0103 7.0103 7.0122 7.0122 7.5019 7.5019 7.5028 7.5028 17.5550 17.5550 17.7357 17.7357 17.7371 17.7371 18.1395 18.1395 k = 0.2375 0.3359 0.5818 ( 1442 PWs) bands (ev): -4.9417 -4.9417 -4.4382 -4.4382 -4.4346 -4.4346 -4.4345 -4.4345 5.2017 5.2017 5.4315 5.4315 5.5943 5.5943 5.5950 5.5950 6.0184 6.0184 6.0200 6.0200 6.1408 6.1408 6.5590 6.5590 7.0260 7.0260 7.0280 7.0280 7.4018 7.4018 7.4029 7.4029 17.6292 17.6292 17.7707 17.7707 17.7721 17.7721 18.0654 18.0654 k = 0.2417 0.3418 0.5920 ( 1436 PWs) bands (ev): -4.8196 -4.8196 -4.4841 -4.4841 -4.4818 -4.4818 -4.4817 -4.4817 5.3104 5.3104 5.4847 5.4847 5.5955 5.5955 5.5962 5.5962 6.0666 6.0666 6.0680 6.0680 6.1314 6.1314 6.4220 6.4220 7.0566 7.0566 7.0586 7.0586 7.3095 7.3095 7.3108 7.3108 17.7001 17.7001 17.7980 17.7980 17.7994 17.7994 17.9892 17.9892 k = 0.2458 0.3477 0.6022 ( 1436 PWs) bands (ev): -4.6958 -4.6958 -4.5282 -4.5282 -4.5270 -4.5270 -4.5269 -4.5269 5.4202 5.4202 5.5200 5.5200 5.5739 5.5739 5.5747 5.5747 6.1146 6.1146 6.1156 6.1156 6.1370 6.1370 6.2881 6.2881 7.1010 7.1010 7.1030 7.1030 7.2272 7.2272 7.2289 7.2289 17.7675 17.7675 17.8179 17.8179 17.8192 17.8192 17.9111 17.9111 k = 0.2500 0.3536 0.6124 ( 1436 PWs) bands (ev): -4.5705 -4.5705 -4.5705 -4.5705 -4.5704 -4.5704 -4.5703 -4.5703 5.5295 5.5295 5.5312 5.5312 5.5312 5.5312 5.5313 5.5313 6.1600 6.1600 6.1613 6.1613 6.1614 6.1614 6.1614 6.1614 7.1576 7.1576 7.1577 7.1577 7.1577 7.1577 7.1616 7.1616 17.8294 17.8294 17.8319 17.8319 17.8319 17.8319 17.8319 17.8319 k = 0.2500 0.3536 0.6124 ( 1436 PWs) bands (ev): -4.5705 -4.5705 -4.5705 -4.5705 -4.5704 -4.5704 -4.5703 -4.5703 5.5295 5.5295 5.5312 5.5312 5.5312 5.5312 5.5313 5.5313 6.1600 6.1600 6.1613 6.1613 6.1614 6.1614 6.1614 6.1614 7.1576 7.1576 7.1577 7.1577 7.1577 7.1577 7.1616 7.1616 17.8294 17.8294 17.8319 17.8319 17.8319 17.8319 17.8319 17.8319 k = 0.2542 0.3418 0.6124 ( 1436 PWs) bands (ev): -4.6119 -4.6119 -4.6119 -4.6119 -4.6108 -4.6108 -4.4434 -4.4434 5.4671 5.4671 5.4680 5.4680 5.5117 5.5117 5.6421 5.6421 6.0460 6.0460 6.2020 6.2020 6.2024 6.2024 6.2043 6.2043 7.1037 7.1037 7.1060 7.1060 7.2245 7.2245 7.2266 7.2266 17.7499 17.7499 17.8369 17.8369 17.8381 17.8381 17.8912 17.8912 k = 0.2583 0.3300 0.6124 ( 1436 PWs) bands (ev): -4.6515 -4.6515 -4.6514 -4.6514 -4.6493 -4.6493 -4.3149 -4.3149 5.3867 5.3867 5.3876 5.3876 5.4593 5.4593 5.7529 5.7529 5.9500 5.9500 6.2352 6.2352 6.2353 6.2353 6.2640 6.2640 7.0680 7.0680 7.0707 7.0707 7.2997 7.2997 7.3018 7.3018 17.6673 17.6673 17.8372 17.8372 17.8384 17.8384 17.9472 17.9472 k = 0.2625 0.3182 0.6124 ( 1442 PWs) bands (ev): -4.6892 -4.6892 -4.6891 -4.6891 -4.6859 -4.6859 -4.1848 -4.1848 5.2919 5.2919 5.2927 5.2927 5.3747 5.3747 5.8423 5.8423 5.8969 5.8969 6.2569 6.2569 6.2572 6.2572 6.3365 6.3365 7.0528 7.0528 7.0558 7.0558 7.3817 7.3817 7.3838 7.3838 17.5834 17.5834 17.8322 17.8322 17.8334 17.8334 17.9994 17.9994 k = 0.2667 0.3064 0.6124 ( 1454 PWs) bands (ev): -4.7250 -4.7250 -4.7249 -4.7249 -4.7206 -4.7206 -4.0533 -4.0533 5.1849 5.1849 5.1856 5.1856 5.2640 5.2640 5.8056 5.8056 5.9889 5.9889 6.2660 6.2660 6.2664 6.2664 6.4184 6.4184 7.0584 7.0584 7.0616 7.0616 7.4690 7.4690 7.4711 7.4711 17.4987 17.4987 17.8226 17.8226 17.8237 17.8237 18.0476 18.0476 k = 0.2708 0.2946 0.6124 ( 1454 PWs) bands (ev): -4.7588 -4.7588 -4.7587 -4.7587 -4.7534 -4.7534 -3.9203 -3.9203 5.0679 5.0679 5.0685 5.0685 5.1357 5.1357 5.7614 5.7614 6.1018 6.1018 6.2631 6.2631 6.2636 6.2636 6.5069 6.5069 7.0834 7.0834 7.0867 7.0867 7.5606 7.5606 7.5628 7.5628 17.4136 17.4136 17.8091 17.8091 17.8102 17.8102 18.0922 18.0922 k = 0.2750 0.2828 0.6124 ( 1460 PWs) bands (ev): -4.7906 -4.7906 -4.7905 -4.7905 -4.7843 -4.7843 -3.7860 -3.7860 4.9427 4.9427 4.9433 4.9433 4.9961 4.9961 5.7241 5.7241 6.2165 6.2165 6.2507 6.2507 6.2510 6.2510 6.6003 6.6003 7.1244 7.1244 7.1277 7.1277 7.6556 7.6556 7.6578 7.6578 17.3280 17.3280 17.7922 17.7922 17.7933 17.7933 18.1332 18.1332 k = 0.2792 0.2711 0.6124 ( 1460 PWs) bands (ev): -4.8205 -4.8205 -4.8204 -4.8204 -4.8133 -4.8133 -3.6503 -3.6503 4.8108 4.8108 4.8113 4.8113 4.8498 4.8498 5.6917 5.6917 6.2314 6.2314 6.2316 6.2316 6.3317 6.3317 6.6974 6.6974 7.1777 7.1777 7.1809 7.1809 7.7535 7.7535 7.7557 7.7557 17.2424 17.2424 17.7725 17.7725 17.7736 17.7736 18.1708 18.1708 k = 0.2833 0.2593 0.6124 ( 1457 PWs) bands (ev): -4.8484 -4.8484 -4.8483 -4.8483 -4.8404 -4.8404 -3.5133 -3.5133 4.6735 4.6735 4.6740 4.6740 4.6993 4.6993 5.6628 5.6628 6.2080 6.2080 6.2080 6.2080 6.4473 6.4473 6.7975 6.7975 7.2399 7.2399 7.2430 7.2430 7.8536 7.8536 7.8560 7.8560 17.1569 17.1569 17.7506 17.7506 17.7516 17.7516 18.2054 18.2054 k = 0.2875 0.2475 0.6124 ( 1457 PWs) bands (ev): -4.8744 -4.8744 -4.8743 -4.8743 -4.8655 -4.8655 -3.3751 -3.3751 4.5318 4.5318 4.5323 4.5323 4.5461 4.5461 5.6365 5.6365 6.1821 6.1821 6.1822 6.1822 6.5626 6.5626 6.9000 6.9000 7.3082 7.3082 7.3112 7.3112 7.9556 7.9556 7.9580 7.9580 17.0719 17.0719 17.7269 17.7269 17.7279 17.7279 18.2369 18.2369 k = 0.2917 0.2357 0.6124 ( 1457 PWs) bands (ev): -4.8984 -4.8984 -4.8983 -4.8983 -4.8888 -4.8888 -3.2357 -3.2357 4.3867 4.3867 4.3871 4.3871 4.3912 4.3912 5.6125 5.6125 6.1553 6.1553 6.1556 6.1556 6.6776 6.6776 7.0048 7.0048 7.3807 7.3807 7.3835 7.3835 8.0590 8.0590 8.0615 8.0615 16.9876 16.9876 17.7018 17.7018 17.7029 17.7029 18.2658 18.2658 k = 0.2958 0.2239 0.6124 ( 1460 PWs) bands (ev): -4.9205 -4.9205 -4.9204 -4.9204 -4.9101 -4.9101 -3.0953 -3.0953 4.2353 4.2353 4.2389 4.2389 4.2393 4.2393 5.5904 5.5904 6.1286 6.1286 6.1289 6.1289 6.7919 6.7919 7.1115 7.1115 7.4557 7.4557 7.4584 7.4584 8.1637 8.1637 8.1663 8.1663 16.9043 16.9043 17.6758 17.6758 17.6769 17.6769 18.2921 18.2921 k = 0.3000 0.2121 0.6124 ( 1460 PWs) bands (ev): -4.9406 -4.9406 -4.9405 -4.9405 -4.9296 -4.9296 -2.9539 -2.9539 4.0790 4.0790 4.0891 4.0891 4.0894 4.0894 5.5702 5.5702 6.1024 6.1024 6.1029 6.1029 6.9052 6.9052 7.2202 7.2202 7.5323 7.5323 7.5348 7.5348 8.2694 8.2694 8.2721 8.2721 16.8222 16.8222 17.6493 17.6493 17.6503 17.6503 18.3163 18.3163 k = 0.3042 0.2003 0.6124 ( 1466 PWs) bands (ev): -4.9587 -4.9587 -4.9587 -4.9587 -4.9471 -4.9471 -2.8115 -2.8115 3.9224 3.9224 3.9377 3.9377 3.9380 3.9380 5.5516 5.5516 6.0773 6.0773 6.0779 6.0779 7.0172 7.0172 7.3308 7.3308 7.6094 7.6094 7.6118 7.6118 8.3759 8.3759 8.3787 8.3787 16.7417 16.7417 17.6225 17.6225 17.6235 17.6235 18.3384 18.3384 k = 0.3083 0.1886 0.6124 ( 1466 PWs) bands (ev): -4.9750 -4.9750 -4.9749 -4.9749 -4.9627 -4.9627 -2.6682 -2.6682 3.7660 3.7660 3.7853 3.7853 3.7856 3.7856 5.5348 5.5348 6.0534 6.0534 6.0542 6.0542 7.1275 7.1275 7.4433 7.4433 7.6865 7.6865 7.6888 7.6888 8.4831 8.4831 8.4859 8.4859 16.6631 16.6631 17.5958 17.5958 17.5969 17.5969 18.3587 18.3587 k = 0.3125 0.1768 0.6124 ( 1451 PWs) bands (ev): -4.9892 -4.9892 -4.9891 -4.9891 -4.9764 -4.9764 -2.5241 -2.5241 3.6101 3.6101 3.6323 3.6323 3.6325 3.6325 5.5196 5.5196 6.0310 6.0310 6.0319 6.0319 7.2361 7.2361 7.5578 7.5578 7.7630 7.7630 7.7652 7.7652 8.5908 8.5908 8.5937 8.5937 16.5866 16.5866 17.5697 17.5697 17.5708 17.5708 18.3776 18.3776 k = 0.3167 0.1650 0.6124 ( 1451 PWs) bands (ev): -5.0015 -5.0015 -5.0014 -5.0014 -4.9882 -4.9882 -2.3793 -2.3793 3.4548 3.4548 3.4789 3.4789 3.4791 3.4791 5.5060 5.5060 6.0102 6.0102 6.0111 6.0111 7.3421 7.3421 7.6740 7.6740 7.8384 7.8384 7.8404 7.8404 8.6987 8.6987 8.7018 8.7018 16.5125 16.5125 17.5443 17.5443 17.5454 17.5454 18.3950 18.3950 k = 0.3208 0.1532 0.6124 ( 1451 PWs) bands (ev): -5.0119 -5.0119 -5.0118 -5.0118 -4.9981 -4.9981 -2.2340 -2.2340 3.3002 3.3002 3.3255 3.3255 3.3257 3.3257 5.4941 5.4941 5.9909 5.9909 5.9919 5.9919 7.4456 7.4456 7.7921 7.7921 7.9123 7.9123 7.9141 7.9141 8.8070 8.8070 8.8101 8.8101 16.4411 16.4411 17.5199 17.5199 17.5211 17.5211 18.4111 18.4111 k = 0.3250 0.1414 0.6124 ( 1451 PWs) bands (ev): -5.0204 -5.0204 -5.0203 -5.0203 -5.0062 -5.0062 -2.0882 -2.0882 3.1466 3.1466 3.1723 3.1723 3.1725 3.1725 5.4837 5.4837 5.9733 5.9733 5.9744 5.9744 7.5463 7.5463 7.9118 7.9118 7.9843 7.9843 7.9860 7.9860 8.9153 8.9153 8.9186 8.9186 16.3725 16.3725 17.4969 17.4969 17.4981 17.4981 18.4262 18.4262 k = 0.3292 0.1296 0.6124 ( 1451 PWs) bands (ev): -5.0270 -5.0270 -5.0269 -5.0269 -5.0124 -5.0124 -1.9420 -1.9420 2.9940 2.9940 3.0195 3.0195 3.0197 3.0197 5.4750 5.4750 5.9573 5.9573 5.9584 5.9584 7.6441 7.6441 8.0331 8.0331 8.0541 8.0541 8.0557 8.0557 9.0237 9.0237 9.0271 9.0271 16.3073 16.3073 17.4756 17.4756 17.4768 17.4768 18.4404 18.4404 k = 0.3333 0.1179 0.6124 ( 1457 PWs) bands (ev): -5.0317 -5.0317 -5.0316 -5.0316 -5.0168 -5.0168 -1.7955 -1.7955 2.8425 2.8425 2.8674 2.8674 2.8675 2.8675 5.4679 5.4679 5.9429 5.9429 5.9442 5.9442 7.7387 7.7387 8.1214 8.1214 8.1229 8.1229 8.1560 8.1560 9.1320 9.1320 9.1355 9.1355 16.2454 16.2454 17.4561 17.4561 17.4574 17.4574 18.4537 18.4537 k = 0.3375 0.1061 0.6124 ( 1457 PWs) bands (ev): -5.0346 -5.0346 -5.0345 -5.0345 -5.0193 -5.0193 -1.6490 -1.6490 2.6925 2.6925 2.7160 2.7160 2.7162 2.7162 5.4624 5.4624 5.9302 5.9302 5.9315 5.9315 7.8301 7.8301 8.1861 8.1861 8.1874 8.1874 8.2799 8.2799 9.2402 9.2402 9.2438 9.2438 16.1874 16.1874 17.4389 17.4389 17.4402 17.4402 18.4664 18.4664 k = 0.3417 0.0943 0.6124 ( 1451 PWs) bands (ev): -5.0356 -5.0356 -5.0355 -5.0355 -5.0201 -5.0201 -1.5024 -1.5024 2.5440 2.5440 2.5657 2.5657 2.5659 2.5659 5.4585 5.4585 5.9191 5.9191 5.9205 5.9205 7.9181 7.9181 8.2478 8.2478 8.2490 8.2490 8.4050 8.4050 9.3481 9.3481 9.3519 9.3519 16.1333 16.1333 17.4241 17.4241 17.4255 17.4255 18.4785 18.4785 k = 0.3458 0.0825 0.6124 ( 1445 PWs) bands (ev): -5.0347 -5.0347 -5.0346 -5.0346 -5.0190 -5.0190 -1.3560 -1.3560 2.3972 2.3972 2.4165 2.4165 2.4167 2.4167 5.4563 5.4563 5.9096 5.9096 5.9111 5.9111 8.0026 8.0026 8.3064 8.3064 8.3074 8.3074 8.5309 8.5309 9.4556 9.4556 9.4596 9.4596 16.0834 16.0834 17.4120 17.4120 17.4134 17.4134 18.4901 18.4901 k = 0.3500 0.0707 0.6124 ( 1445 PWs) bands (ev): -5.0320 -5.0320 -5.0319 -5.0319 -5.0162 -5.0162 -1.2100 -1.2100 2.2521 2.2521 2.2686 2.2686 2.2688 2.2688 5.4556 5.4556 5.9017 5.9017 5.9032 5.9032 8.0832 8.0832 8.3616 8.3616 8.3625 8.3625 8.6575 8.6575 9.5627 9.5627 9.5667 9.5667 16.0379 16.0379 17.4027 17.4027 17.4042 17.4042 18.5012 18.5012 k = 0.3542 0.0589 0.6124 ( 1445 PWs) bands (ev): -5.0276 -5.0276 -5.0275 -5.0275 -5.0117 -5.0117 -1.0646 -1.0646 2.1089 2.1089 2.1221 2.1221 2.1223 2.1223 5.4566 5.4566 5.8954 5.8954 5.8969 5.8969 8.1601 8.1601 8.4134 8.4134 8.4141 8.4141 8.7845 8.7845 9.6691 9.6691 9.6733 9.6733 15.9969 15.9969 17.3965 17.3965 17.3981 17.3981 18.5118 18.5118 k = 0.3583 0.0471 0.6124 ( 1448 PWs) bands (ev): -5.0214 -5.0214 -5.0213 -5.0213 -5.0054 -5.0054 -0.9200 -0.9200 1.9678 1.9678 1.9771 1.9771 1.9773 1.9773 5.4593 5.4593 5.8904 5.8904 5.8921 5.8921 8.2328 8.2328 8.4616 8.4616 8.4621 8.4621 8.9119 8.9119 9.7749 9.7749 9.7792 9.7792 15.9607 15.9607 17.3935 17.3935 17.3951 17.3951 18.5218 18.5218 k = 0.3625 0.0354 0.6124 ( 1436 PWs) bands (ev): -5.0135 -5.0135 -5.0134 -5.0134 -4.9975 -4.9975 -0.7764 -0.7764 1.8291 1.8291 1.8338 1.8338 1.8340 1.8340 5.4637 5.4637 5.8871 5.8871 5.8888 5.8888 8.3016 8.3016 8.5061 8.5061 8.5065 8.5065 9.0395 9.0395 9.8800 9.8800 9.8845 9.8845 15.9293 15.9293 17.3940 17.3940 17.3956 17.3956 18.5316 18.5316 k = 0.3667 0.0236 0.6124 ( 1430 PWs) bands (ev): -5.0038 -5.0038 -5.0037 -5.0037 -4.9878 -4.9878 -0.6343 -0.6343 1.6922 1.6922 1.6924 1.6924 1.6929 1.6929 5.4696 5.4696 5.8851 5.8851 5.8869 5.8869 8.3659 8.3659 8.5468 8.5468 8.5471 8.5471 9.1671 9.1671 9.9841 9.9841 9.9887 9.9887 15.9027 15.9027 17.3978 17.3978 17.3995 17.3995 18.5406 18.5406 k = 0.3708 0.0118 0.6124 ( 1430 PWs) bands (ev): -4.9926 -4.9926 -4.9925 -4.9925 -4.9767 -4.9767 -0.4940 -0.4940 1.5526 1.5526 1.5527 1.5527 1.5596 1.5596 5.4771 5.4771 5.8845 5.8845 5.8863 5.8863 8.4258 8.4258 8.5837 8.5837 8.5838 8.5838 9.2944 9.2944 10.0872 10.0872 10.0920 10.0920 15.8811 15.8811 17.4052 17.4052 17.4070 17.4070 18.5489 18.5489 k = 0.3750-0.0000 0.6124 ( 1430 PWs) bands (ev): -4.9797 -4.9797 -4.9796 -4.9796 -4.9639 -4.9639 -0.3562 -0.3562 1.4149 1.4149 1.4150 1.4150 1.4298 1.4298 5.4862 5.4862 5.8853 5.8853 5.8871 5.8871 8.4811 8.4811 8.6167 8.6167 8.6168 8.6168 9.4214 9.4214 10.1891 10.1891 10.1941 10.1941 15.8642 15.8642 17.4161 17.4161 17.4180 17.4180 18.5561 18.5561 k = 0.3792-0.0118 0.6124 ( 1430 PWs) bands (ev): -4.9653 -4.9653 -4.9652 -4.9652 -4.9497 -4.9497 -0.2217 -0.2217 1.2793 1.2793 1.2794 1.2794 1.3041 1.3041 5.4970 5.4970 5.8873 5.8873 5.8892 5.8892 8.5317 8.5317 8.6458 8.6458 8.6460 8.6460 9.5479 9.5479 10.2898 10.2898 10.2949 10.2949 15.8521 15.8521 17.4306 17.4306 17.4325 17.4325 18.5621 18.5621 k = 0.3833-0.0236 0.6124 ( 1430 PWs) bands (ev): -4.9494 -4.9494 -4.9493 -4.9493 -4.9340 -4.9340 -0.0918 -0.0918 1.1459 1.1459 1.1460 1.1460 1.1838 1.1838 5.5095 5.5095 5.8906 5.8906 5.8926 5.8926 8.5776 8.5776 8.6712 8.6712 8.6716 8.6716 9.6737 9.6737 10.3891 10.3891 10.3944 10.3944 15.8445 15.8445 17.4487 17.4487 17.4507 17.4507 18.5662 18.5662 k = 0.3875-0.0354 0.6124 ( 1436 PWs) bands (ev): -4.9321 -4.9321 -4.9320 -4.9320 -4.9169 -4.9169 0.0310 0.0310 1.0148 1.0148 1.0149 1.0149 1.0712 1.0712 5.5235 5.5235 5.8950 5.8950 5.8970 5.8970 8.6187 8.6187 8.6929 8.6929 8.6934 8.6934 9.7987 9.7987 10.4869 10.4869 10.4923 10.4923 15.8411 15.8411 17.4703 17.4703 17.4723 17.4723 18.5679 18.5679 k = 0.3917-0.0471 0.6124 ( 1436 PWs) bands (ev): -4.9133 -4.9133 -4.9132 -4.9132 -4.8985 -4.8985 0.1424 0.1424 0.8861 0.8861 0.8862 0.8862 0.9706 0.9706 5.5392 5.5392 5.9005 5.9005 5.9026 5.9026 8.6551 8.6551 8.7110 8.7110 8.7116 8.7116 9.9228 9.9228 10.5830 10.5830 10.5886 10.5886 15.8417 15.8417 17.4954 17.4954 17.4974 17.4974 18.5663 18.5663 k = 0.3958-0.0589 0.6124 ( 1430 PWs) bands (ev): -4.8933 -4.8933 -4.8932 -4.8932 -4.8788 -4.8788 0.2333 0.2333 0.7600 0.7600 0.7601 0.7601 0.8908 0.8908 5.5565 5.5565 5.9071 5.9071 5.9093 5.9093 8.6867 8.6867 8.7257 8.7257 8.7266 8.7266 10.0458 10.0458 10.6774 10.6774 10.6832 10.6832 15.8457 15.8457 17.5239 17.5239 17.5260 17.5260 18.5602 18.5602 k = 0.4000-0.0707 0.6124 ( 1430 PWs) bands (ev): -4.8720 -4.8720 -4.8719 -4.8719 -4.8579 -4.8579 0.2875 0.2875 0.6365 0.6365 0.6366 0.6366 0.8478 0.8478 5.5753 5.5753 5.9147 5.9147 5.9169 5.9169 8.7136 8.7136 8.7371 8.7371 8.7381 8.7381 10.1674 10.1674 10.7699 10.7699 10.7757 10.7757 15.8524 15.8524 17.5554 17.5554 17.5576 17.5576 18.5480 18.5480 k = 0.4042-0.0825 0.6124 ( 1433 PWs) bands (ev): -4.8496 -4.8496 -4.8495 -4.8495 -4.8359 -4.8359 0.2893 0.2893 0.5158 0.5158 0.5159 0.5159 0.8575 0.8575 5.5957 5.5957 5.9231 5.9231 5.9254 5.9254 8.7357 8.7357 8.7452 8.7452 8.7466 8.7466 10.2875 10.2875 10.8602 10.8602 10.8663 10.8663 15.8613 15.8613 17.5900 17.5900 17.5922 17.5922 18.5282 18.5282 k = 0.4083-0.0943 0.6124 ( 1433 PWs) bands (ev): -4.8261 -4.8261 -4.8260 -4.8260 -4.8129 -4.8129 0.2435 0.2435 0.3980 0.3980 0.3981 0.3981 0.9146 0.9146 5.6176 5.6176 5.9324 5.9324 5.9347 5.9347 8.7505 8.7505 8.7506 8.7506 8.7549 8.7549 10.4059 10.4059 10.9484 10.9484 10.9546 10.9546 15.8714 15.8714 17.6275 17.6275 17.6297 17.6297 18.4996 18.4996 k = 0.4125-0.1061 0.6124 ( 1445 PWs) bands (ev): -4.8017 -4.8017 -4.8016 -4.8016 -4.7890 -4.7890 0.1699 0.1699 0.2832 0.2832 0.2833 0.2833 0.9993 0.9993 5.6409 5.6409 5.9423 5.9423 5.9447 5.9447 8.7529 8.7529 8.7538 8.7538 8.7677 8.7677 10.5224 10.5224 11.0340 11.0340 11.0403 11.0403 15.8817 15.8817 17.6674 17.6674 17.6697 17.6697 18.4621 18.4621 k = 0.4167-0.1179 0.6124 ( 1445 PWs) bands (ev): -4.7764 -4.7764 -4.7763 -4.7763 -4.7643 -4.7643 0.0837 0.0837 0.1717 0.1717 0.1718 0.1718 1.0964 1.0964 5.6656 5.6656 5.9529 5.9529 5.9554 5.9554 8.7528 8.7528 8.7540 8.7540 8.7770 8.7770 10.6368 10.6368 11.1173 11.1173 11.1238 11.1238 15.8914 15.8914 17.7098 17.7098 17.7122 17.7122 18.4174 18.4174 k = 0.4208-0.1296 0.6124 ( 1433 PWs) bands (ev): -4.7504 -4.7504 -4.7503 -4.7503 -4.7389 -4.7389 -0.0075 -0.0075 0.0635 0.0635 0.0636 0.0636 1.1980 1.1980 5.6917 5.6917 5.9641 5.9641 5.9666 5.9666 8.7507 8.7507 8.7520 8.7520 8.7827 8.7827 10.7491 10.7491 11.1979 11.1979 11.2045 11.2045 15.8993 15.8993 17.7545 17.7545 17.7568 17.7568 18.3688 18.3688 k = 0.4250-0.1414 0.6124 ( 1433 PWs) bands (ev): -4.7239 -4.7239 -4.7237 -4.7237 -4.7130 -4.7130 -0.0999 -0.0999 -0.0413 -0.0413 -0.0411 -0.0411 1.3002 1.3002 5.7190 5.7190 5.9757 5.9757 5.9783 5.9783 8.7463 8.7463 8.7478 8.7478 8.7845 8.7845 10.8586 10.8586 11.2756 11.2756 11.2824 11.2824 15.9041 15.9041 17.8008 17.8008 17.8032 17.8032 18.3200 18.3200 k = 0.4292-0.1532 0.6124 ( 1433 PWs) bands (ev): -4.6969 -4.6969 -4.6967 -4.6967 -4.6867 -4.6867 -0.1915 -0.1915 -0.1423 -0.1423 -0.1422 -0.1422 1.4009 1.4009 5.7473 5.7473 5.9877 5.9877 5.9903 5.9903 8.7402 8.7402 8.7418 8.7418 8.7831 8.7831 10.9654 10.9654 11.3504 11.3504 11.3573 11.3573 15.9048 15.9048 17.8488 17.8488 17.8512 17.8512 18.2744 18.2744 k = 0.4333-0.1650 0.6124 ( 1439 PWs) bands (ev): -4.6696 -4.6696 -4.6695 -4.6695 -4.6602 -4.6602 -0.2812 -0.2812 -0.2395 -0.2395 -0.2393 -0.2393 1.4989 1.4989 5.7764 5.7764 5.9998 5.9998 6.0025 6.0025 8.7325 8.7325 8.7342 8.7342 8.7786 8.7786 11.0692 11.0692 11.4220 11.4220 11.4290 11.4290 15.9004 15.9004 17.8979 17.8979 17.9003 17.9003 18.2353 18.2353 k = 0.4375-0.1768 0.6124 ( 1433 PWs) bands (ev): -4.6423 -4.6423 -4.6422 -4.6422 -4.6336 -4.6336 -0.3680 -0.3680 -0.3326 -0.3326 -0.3324 -0.3324 1.5932 1.5932 5.8064 5.8064 6.0121 6.0121 6.0148 6.0148 8.7236 8.7236 8.7254 8.7254 8.7713 8.7713 11.1696 11.1696 11.4903 11.4903 11.4975 11.4975 15.8904 15.8904 17.9479 17.9479 17.9503 17.9503 18.2047 18.2047 k = 0.4417-0.1886 0.6124 ( 1439 PWs) bands (ev): -4.6151 -4.6151 -4.6149 -4.6149 -4.6072 -4.6072 -0.4515 -0.4515 -0.4214 -0.4214 -0.4213 -0.4213 1.6832 1.6832 5.8368 5.8368 6.0244 6.0244 6.0272 6.0272 8.7136 8.7136 8.7156 8.7156 8.7615 8.7615 11.2664 11.2664 11.5551 11.5551 11.5624 11.5624 15.8743 15.8743 17.9984 17.9984 18.0008 18.0008 18.1840 18.1840 k = 0.4458-0.2003 0.6124 ( 1439 PWs) bands (ev): -4.5882 -4.5882 -4.5880 -4.5880 -4.5810 -4.5810 -0.5313 -0.5313 -0.5058 -0.5058 -0.5056 -0.5056 1.7685 1.7685 5.8676 5.8676 6.0365 6.0365 6.0394 6.0394 8.7029 8.7029 8.7049 8.7049 8.7500 8.7500 11.3594 11.3594 11.6161 11.6161 11.6235 11.6235 15.8521 15.8521 18.0490 18.0490 18.0514 18.0514 18.1739 18.1739 k = 0.4500-0.2121 0.6124 ( 1440 PWs) bands (ev): -4.5618 -4.5618 -4.5617 -4.5617 -4.5554 -4.5554 -0.6069 -0.6069 -0.5854 -0.5854 -0.5852 -0.5852 1.8487 1.8487 5.8983 5.8983 6.0484 6.0484 6.0514 6.0514 8.6918 8.6918 8.6939 8.6939 8.7368 8.7368 11.4479 11.4479 11.6735 11.6735 11.6810 11.6810 15.8244 15.8244 18.0993 18.0993 18.1017 18.1017 18.1742 18.1742 k = 0.4542-0.2239 0.6124 ( 1434 PWs) bands (ev): -4.5362 -4.5362 -4.5360 -4.5360 -4.5306 -4.5306 -0.6779 -0.6779 -0.6600 -0.6600 -0.6599 -0.6599 1.9235 1.9235 5.9288 5.9288 6.0600 6.0600 6.0630 6.0630 8.6805 8.6805 8.6827 8.6827 8.7226 8.7226 11.5318 11.5318 11.7270 11.7270 11.7345 11.7345 15.7920 15.7920 18.1489 18.1489 18.1513 18.1513 18.1845 18.1845 k = 0.4583-0.2357 0.6124 ( 1434 PWs) bands (ev): -4.5116 -4.5116 -4.5115 -4.5115 -4.5068 -4.5068 -0.7441 -0.7441 -0.7294 -0.7294 -0.7293 -0.7293 1.9925 1.9925 5.9586 5.9586 6.0711 6.0711 6.0741 6.0741 8.6691 8.6691 8.6714 8.6714 8.7075 8.7075 11.6106 11.6106 11.7763 11.7763 11.7840 11.7840 15.7559 15.7559 18.1969 18.1969 18.1995 18.1995 18.2036 18.2036 k = 0.4625-0.2475 0.6124 ( 1446 PWs) bands (ev): -4.4883 -4.4883 -4.4882 -4.4882 -4.4843 -4.4843 -0.8053 -0.8053 -0.7934 -0.7934 -0.7932 -0.7932 2.0555 2.0555 5.9872 5.9872 6.0815 6.0815 6.0845 6.0845 8.6579 8.6579 8.6602 8.6602 8.6919 8.6919 11.6838 11.6838 11.8214 11.8214 11.8291 11.8291 15.7176 15.7176 18.2295 18.2295 18.2433 18.2433 18.2457 18.2457 k = 0.4667-0.2593 0.6124 ( 1446 PWs) bands (ev): -4.4665 -4.4665 -4.4664 -4.4664 -4.4632 -4.4632 -0.8609 -0.8609 -0.8515 -0.8515 -0.8513 -0.8513 2.1124 2.1124 6.0145 6.0145 6.0912 6.0912 6.0943 6.0943 8.6473 8.6473 8.6497 8.6497 8.6765 8.6765 11.7511 11.7511 11.8622 11.8622 11.8699 11.8699 15.6784 15.6784 18.2613 18.2613 18.2871 18.2871 18.2895 18.2895 k = 0.4708-0.2711 0.6124 ( 1452 PWs) bands (ev): -4.4465 -4.4465 -4.4464 -4.4464 -4.4439 -4.4439 -0.9108 -0.9108 -0.9036 -0.9036 -0.9035 -0.9035 2.1629 2.1629 6.0398 6.0398 6.1001 6.1001 6.1032 6.1032 8.6374 8.6374 8.6398 8.6398 8.6616 8.6616 11.8120 11.8120 11.8985 11.8985 11.9063 11.9063 15.6399 15.6399 18.2967 18.2967 18.3278 18.3278 18.3302 18.3302 k = 0.4750-0.2828 0.6124 ( 1452 PWs) bands (ev): -4.4286 -4.4286 -4.4284 -4.4284 -4.4266 -4.4266 -0.9547 -0.9547 -0.9494 -0.9494 -0.9493 -0.9493 2.2069 2.2069 6.0630 6.0630 6.1081 6.1081 6.1112 6.1112 8.6285 8.6285 8.6308 8.6308 8.6476 8.6476 11.8660 11.8660 11.9303 11.9303 11.9380 11.9380 15.6033 15.6033 18.3338 18.3338 18.3647 18.3647 18.3671 18.3671 k = 0.4792-0.2946 0.6124 ( 1458 PWs) bands (ev): -4.4129 -4.4129 -4.4127 -4.4127 -4.4115 -4.4115 -0.9923 -0.9923 -0.9887 -0.9887 -0.9885 -0.9885 2.2443 2.2443 6.0833 6.0833 6.1151 6.1151 6.1182 6.1182 8.6205 8.6205 8.6228 8.6228 8.6350 8.6350 11.9125 11.9125 11.9576 11.9576 11.9650 11.9650 15.5700 15.5700 18.3705 18.3705 18.3972 18.3972 18.3996 18.3996 k = 0.4833-0.3064 0.6124 ( 1464 PWs) bands (ev): -4.3997 -4.3997 -4.3996 -4.3996 -4.3988 -4.3988 -1.0235 -1.0235 -1.0211 -1.0211 -1.0210 -1.0210 2.2751 2.2751 6.1004 6.1004 6.1209 6.1209 6.1240 6.1240 8.6138 8.6138 8.6160 8.6160 8.6241 8.6241 11.9507 11.9507 11.9802 11.9802 11.9873 11.9873 15.5410 15.5410 18.4046 18.4046 18.4246 18.4246 18.4270 18.4270 k = 0.4875-0.3182 0.6124 ( 1464 PWs) bands (ev): -4.3893 -4.3893 -4.3891 -4.3891 -4.3887 -4.3887 -1.0479 -1.0479 -1.0466 -1.0466 -1.0465 -1.0465 2.2991 2.2991 6.1141 6.1141 6.1257 6.1257 6.1286 6.1286 8.6085 8.6085 8.6103 8.6103 8.6156 8.6156 11.9805 11.9805 11.9985 11.9985 12.0047 12.0047 15.5174 15.5174 18.4340 18.4340 18.4466 18.4466 18.4489 18.4489 k = 0.4917-0.3300 0.6124 ( 1464 PWs) bands (ev): -4.3817 -4.3817 -4.3815 -4.3815 -4.3814 -4.3814 -1.0655 -1.0655 -1.0649 -1.0649 -1.0648 -1.0648 2.3163 2.3163 6.1236 6.1236 6.1297 6.1297 6.1319 6.1319 8.6046 8.6046 8.6057 8.6057 8.6097 8.6097 12.0007 12.0007 12.0131 12.0131 12.0171 12.0171 15.5000 15.5000 18.4565 18.4565 18.4628 18.4628 18.4648 18.4648 k = 0.4958-0.3418 0.6124 ( 1464 PWs) bands (ev): -4.3771 -4.3771 -4.3770 -4.3770 -4.3769 -4.3769 -1.0761 -1.0761 -1.0759 -1.0759 -1.0758 -1.0758 2.3266 2.3266 6.1284 6.1284 6.1331 6.1331 6.1339 6.1339 8.6022 8.6022 8.6026 8.6026 8.6066 8.6066 12.0113 12.0113 12.0234 12.0234 12.0246 12.0246 15.4893 15.4893 18.4699 18.4699 18.4735 18.4735 18.4745 18.4745 k = 0.5000-0.3536 0.6124 ( 1464 PWs) bands (ev): -4.3756 -4.3756 -4.3755 -4.3755 -4.3753 -4.3753 -1.0797 -1.0797 -1.0795 -1.0795 -1.0795 -1.0795 2.3301 2.3301 6.1296 6.1296 6.1346 6.1346 6.1346 6.1346 8.6014 8.6014 8.6014 8.6014 8.6056 8.6056 12.0146 12.0146 12.0271 12.0271 12.0271 12.0271 15.4857 15.4857 18.4739 18.4739 18.4777 18.4777 18.4777 18.4777 k = 0.2500 0.3536 0.6124 ( 1436 PWs) bands (ev): -4.5705 -4.5705 -4.5705 -4.5705 -4.5704 -4.5704 -4.5703 -4.5703 5.5295 5.5295 5.5312 5.5312 5.5312 5.5312 5.5313 5.5313 6.1600 6.1600 6.1613 6.1613 6.1614 6.1614 6.1614 6.1614 7.1576 7.1576 7.1577 7.1577 7.1577 7.1577 7.1616 7.1616 17.8294 17.8294 17.8319 17.8319 17.8319 17.8319 17.8319 17.8319 k = 0.2429 0.3435 0.6124 ( 1436 PWs) bands (ev): -4.6417 -4.6417 -4.6416 -4.6416 -4.4975 -4.4975 -4.4974 -4.4974 5.4554 5.4554 5.4561 5.4561 5.5885 5.5885 5.5895 5.5895 6.0939 6.0939 6.0948 6.0948 6.2329 6.2329 6.2332 6.2332 7.1025 7.1025 7.1046 7.1046 7.2254 7.2254 7.2273 7.2273 17.7778 17.7778 17.7790 17.7790 17.8790 17.8790 17.8803 17.8803 k = 0.2357 0.3334 0.6124 ( 1436 PWs) bands (ev): -4.7111 -4.7111 -4.7110 -4.7110 -4.4227 -4.4227 -4.4226 -4.4226 5.3640 5.3640 5.3645 5.3645 5.6301 5.6301 5.6312 5.6312 6.0350 6.0350 6.0363 6.0363 6.3070 6.3070 6.3071 6.3071 7.0604 7.0604 7.0627 7.0627 7.3053 7.3053 7.3069 7.3069 17.7209 17.7209 17.7221 17.7221 17.9223 17.9223 17.9237 17.9237 k = 0.2286 0.3232 0.6124 ( 1444 PWs) bands (ev): -4.7787 -4.7787 -4.7786 -4.7786 -4.3463 -4.3463 -4.3462 -4.3462 5.2576 5.2576 5.2580 5.2580 5.6556 5.6556 5.6567 5.6567 5.9859 5.9859 5.9874 5.9874 6.3797 6.3797 6.3799 6.3799 7.0317 7.0317 7.0341 7.0341 7.3964 7.3964 7.3978 7.3978 17.6605 17.6605 17.6616 17.6616 17.9603 17.9603 17.9617 17.9617 k = 0.2214 0.3131 0.6124 ( 1452 PWs) bands (ev): -4.8444 -4.8444 -4.8443 -4.8443 -4.2682 -4.2682 -4.2681 -4.2681 5.1385 5.1385 5.1388 5.1388 5.6658 5.6658 5.6668 5.6668 5.9469 5.9469 5.9486 5.9486 6.4485 6.4485 6.4489 6.4489 7.0167 7.0167 7.0191 7.0191 7.4977 7.4977 7.4989 7.4989 17.5971 17.5971 17.5981 17.5981 17.9924 17.9924 17.9940 17.9940 k = 0.2143 0.3030 0.6124 ( 1456 PWs) bands (ev): -4.9081 -4.9081 -4.9081 -4.9081 -4.1885 -4.1885 -4.1884 -4.1884 5.0092 5.0092 5.0094 5.0094 5.6619 5.6619 5.6629 5.6629 5.9171 5.9171 5.9190 5.9190 6.5117 6.5117 6.5122 6.5122 7.0153 7.0153 7.0177 7.0177 7.6078 7.6078 7.6089 7.6089 17.5313 17.5313 17.5323 17.5323 18.0187 18.0187 18.0203 18.0203 k = 0.2071 0.2929 0.6124 ( 1454 PWs) bands (ev): -4.9700 -4.9700 -4.9699 -4.9699 -4.1072 -4.1072 -4.1071 -4.1071 4.8720 4.8720 4.8721 4.8721 5.6468 5.6468 5.6478 5.6478 5.8942 5.8942 5.8962 5.8962 6.5687 6.5687 6.5693 6.5693 7.0271 7.0271 7.0294 7.0294 7.7253 7.7253 7.7262 7.7262 17.4636 17.4636 17.4645 17.4645 18.0389 18.0389 18.0406 18.0406 k = 0.2000 0.2828 0.6124 ( 1450 PWs) bands (ev): -5.0299 -5.0299 -5.0298 -5.0298 -4.0244 -4.0244 -4.0244 -4.0244 4.7288 4.7288 4.7290 4.7290 5.6238 5.6238 5.6247 5.6247 5.8750 5.8750 5.8769 5.8769 6.6196 6.6196 6.6204 6.6204 7.0508 7.0508 7.0531 7.0531 7.8485 7.8485 7.8493 7.8493 17.3945 17.3945 17.3954 17.3954 18.0532 18.0532 18.0549 18.0549 k = 0.1929 0.2727 0.6124 ( 1450 PWs) bands (ev): -5.0878 -5.0878 -5.0878 -5.0878 -3.9403 -3.9403 -3.9402 -3.9402 4.5814 4.5814 4.5815 4.5815 5.5960 5.5960 5.5969 5.5969 5.8568 5.8568 5.8586 5.8586 6.6657 6.6657 6.6666 6.6666 7.0846 7.0846 7.0868 7.0868 7.9758 7.9758 7.9765 7.9765 17.3244 17.3244 17.3252 17.3252 18.0617 18.0617 18.0634 18.0634 k = 0.1857 0.2626 0.6124 ( 1458 PWs) bands (ev): -5.1438 -5.1438 -5.1437 -5.1437 -3.8547 -3.8547 -3.8547 -3.8547 4.4308 4.4308 4.4310 4.4310 5.5654 5.5654 5.5663 5.5663 5.8381 5.8381 5.8398 5.8398 6.7084 6.7084 6.7092 6.7092 7.1264 7.1264 7.1284 7.1284 8.1057 8.1057 8.1063 8.1063 17.2537 17.2537 17.2546 17.2546 18.0648 18.0648 18.0665 18.0665 k = 0.1786 0.2525 0.6124 ( 1458 PWs) bands (ev): -5.1978 -5.1978 -5.1977 -5.1977 -3.7680 -3.7680 -3.7679 -3.7679 4.2783 4.2783 4.2784 4.2784 5.5338 5.5338 5.5347 5.5347 5.8181 5.8181 5.8197 5.8197 6.7490 6.7490 6.7498 6.7498 7.1740 7.1740 7.1760 7.1760 8.2371 8.2371 8.2376 8.2376 17.1831 17.1831 17.1839 17.1839 18.0631 18.0631 18.0648 18.0648 k = 0.1714 0.2424 0.6124 ( 1458 PWs) bands (ev): -5.2497 -5.2497 -5.2496 -5.2496 -3.6800 -3.6800 -3.6799 -3.6799 4.1245 4.1245 4.1246 4.1246 5.5019 5.5019 5.5027 5.5027 5.7968 5.7968 5.7982 5.7982 6.7885 6.7885 6.7894 6.7894 7.2258 7.2258 7.2277 7.2277 8.3686 8.3686 8.3691 8.3691 17.1129 17.1129 17.1137 17.1137 18.0574 18.0574 18.0591 18.0591 k = 0.1643 0.2323 0.6124 ( 1458 PWs) bands (ev): -5.2996 -5.2996 -5.2996 -5.2996 -3.5910 -3.5910 -3.5909 -3.5909 3.9702 3.9702 3.9703 3.9703 5.4701 5.4701 5.4709 5.4709 5.7743 5.7743 5.7756 5.7756 6.8276 6.8276 6.8284 6.8284 7.2803 7.2803 7.2820 7.2820 8.4994 8.4994 8.4999 8.4999 17.0434 17.0434 17.0442 17.0442 18.0485 18.0485 18.0501 18.0501 k = 0.1571 0.2222 0.6124 ( 1460 PWs) bands (ev): -5.3475 -5.3475 -5.3474 -5.3474 -3.5011 -3.5011 -3.5010 -3.5010 3.8160 3.8160 3.8161 3.8161 5.4388 5.4388 5.4396 5.4396 5.7509 5.7509 5.7521 5.7521 6.8666 6.8666 6.8674 6.8674 7.3364 7.3364 7.3381 7.3381 8.6285 8.6285 8.6289 8.6289 16.9751 16.9751 16.9758 16.9758 18.0373 18.0373 18.0388 18.0388 k = 0.1500 0.2121 0.6124 ( 1456 PWs) bands (ev): -5.3933 -5.3933 -5.3932 -5.3932 -3.4104 -3.4104 -3.4103 -3.4103 3.6625 3.6625 3.6626 3.6626 5.4083 5.4083 5.4091 5.4091 5.7269 5.7269 5.7280 5.7280 6.9056 6.9056 6.9063 6.9063 7.3936 7.3936 7.3952 7.3952 8.7552 8.7552 8.7556 8.7556 16.9083 16.9083 16.9090 16.9090 18.0248 18.0248 18.0262 18.0262 k = 0.1429 0.2020 0.6124 ( 1460 PWs) bands (ev): -5.4371 -5.4371 -5.4370 -5.4370 -3.3190 -3.3190 -3.3189 -3.3189 3.5100 3.5100 3.5101 3.5101 5.3787 5.3787 5.3794 5.3794 5.7028 5.7028 5.7037 5.7037 6.9444 6.9444 6.9451 6.9451 7.4512 7.4512 7.4527 7.4527 8.8785 8.8785 8.8789 8.8789 16.8432 16.8432 16.8439 16.8439 18.0119 18.0119 18.0133 18.0133 k = 0.1357 0.1919 0.6124 ( 1456 PWs) bands (ev): -5.4788 -5.4788 -5.4787 -5.4787 -3.2272 -3.2272 -3.2271 -3.2271 3.3590 3.3590 3.3591 3.3591 5.3502 5.3502 5.3509 5.3509 5.6786 5.6786 5.6795 5.6795 6.9831 6.9831 6.9837 6.9837 7.5088 7.5088 7.5103 7.5103 8.9981 8.9981 8.9984 8.9984 16.7802 16.7802 16.7809 16.7809 17.9998 17.9998 18.0011 18.0011 k = 0.1286 0.1818 0.6124 ( 1460 PWs) bands (ev): -5.5184 -5.5184 -5.5183 -5.5183 -3.1351 -3.1351 -3.1351 -3.1351 3.2099 3.2099 3.2100 3.2100 5.3228 5.3228 5.3234 5.3234 5.6548 5.6548 5.6556 5.6556 7.0213 7.0213 7.0219 7.0219 7.5659 7.5659 7.5673 7.5673 9.1131 9.1131 9.1134 9.1134 16.7195 16.7195 16.7202 16.7202 17.9892 17.9892 17.9904 17.9904 k = 0.1214 0.1717 0.6124 ( 1460 PWs) bands (ev): -5.5558 -5.5558 -5.5557 -5.5557 -3.0431 -3.0431 -3.0430 -3.0430 3.0632 3.0632 3.0633 3.0633 5.2965 5.2965 5.2971 5.2971 5.6315 5.6315 5.6322 5.6322 7.0590 7.0590 7.0595 7.0595 7.6224 7.6224 7.6238 7.6238 9.2232 9.2232 9.2235 9.2235 16.6614 16.6614 16.6620 16.6620 17.9811 17.9811 17.9823 17.9823 k = 0.1143 0.1616 0.6124 ( 1452 PWs) bands (ev): -5.5912 -5.5912 -5.5911 -5.5911 -2.9513 -2.9513 -2.9512 -2.9512 2.9193 2.9193 2.9194 2.9194 5.2716 5.2716 5.2722 5.2722 5.6090 5.6090 5.6096 5.6096 7.0959 7.0959 7.0963 7.0963 7.6780 7.6780 7.6792 7.6792 9.3280 9.3280 9.3282 9.3282 16.6059 16.6059 16.6066 16.6066 17.9765 17.9765 17.9776 17.9776 k = 0.1071 0.1515 0.6124 ( 1452 PWs) bands (ev): -5.6245 -5.6245 -5.6244 -5.6244 -2.8601 -2.8601 -2.8600 -2.8600 2.7786 2.7786 2.7787 2.7787 5.2480 5.2480 5.2485 5.2485 5.5872 5.5872 5.5878 5.5878 7.1317 7.1317 7.1321 7.1321 7.7322 7.7322 7.7334 7.7334 9.4268 9.4268 9.4270 9.4270 16.5533 16.5533 16.5539 16.5539 17.9759 17.9759 17.9769 17.9769 k = 0.1000 0.1414 0.6124 ( 1454 PWs) bands (ev): -5.6556 -5.6556 -5.6555 -5.6555 -2.7698 -2.7698 -2.7698 -2.7698 2.6416 2.6416 2.6417 2.6417 5.2257 5.2257 5.2262 5.2262 5.5665 5.5665 5.5670 5.5670 7.1662 7.1662 7.1666 7.1666 7.7848 7.7848 7.7860 7.7860 9.5194 9.5194 9.5196 9.5196 16.5036 16.5036 16.5042 16.5042 17.9800 17.9800 17.9809 17.9809 k = 0.0929 0.1313 0.6124 ( 1452 PWs) bands (ev): -5.6847 -5.6847 -5.6846 -5.6846 -2.6809 -2.6809 -2.6808 -2.6808 2.5089 2.5089 2.5090 2.5090 5.2048 5.2048 5.2053 5.2053 5.5468 5.5468 5.5473 5.5473 7.1994 7.1994 7.1997 7.1997 7.8356 7.8356 7.8367 7.8367 9.6056 9.6056 9.6058 9.6058 16.4570 16.4570 16.4576 16.4576 17.9892 17.9892 17.9901 17.9901 k = 0.0857 0.1212 0.6124 ( 1452 PWs) bands (ev): -5.7116 -5.7116 -5.7115 -5.7115 -2.5938 -2.5938 -2.5937 -2.5937 2.3809 2.3809 2.3810 2.3810 5.1854 5.1854 5.1858 5.1858 5.5284 5.5284 5.5288 5.5288 7.2310 7.2310 7.2312 7.2312 7.8843 7.8843 7.8853 7.8853 9.6852 9.6852 9.6854 9.6854 16.4136 16.4136 16.4141 16.4141 18.0040 18.0040 18.0048 18.0048 k = 0.0786 0.1111 0.6124 ( 1452 PWs) bands (ev): -5.7363 -5.7363 -5.7363 -5.7363 -2.5091 -2.5091 -2.5090 -2.5090 2.2583 2.2583 2.2584 2.2584 5.1674 5.1674 5.1678 5.1678 5.5111 5.5111 5.5115 5.5115 7.2607 7.2607 7.2610 7.2610 7.9305 7.9305 7.9315 7.9315 9.7581 9.7581 9.7582 9.7582 16.3733 16.3733 16.3738 16.3738 18.0246 18.0246 18.0253 18.0253 k = 0.0714 0.1010 0.6124 ( 1452 PWs) bands (ev): -5.7590 -5.7590 -5.7589 -5.7589 -2.4274 -2.4274 -2.4273 -2.4273 2.1418 2.1418 2.1419 2.1419 5.1509 5.1509 5.1513 5.1513 5.4953 5.4953 5.4956 5.4956 7.2885 7.2885 7.2887 7.2887 7.9741 7.9741 7.9749 7.9749 9.8241 9.8241 9.8242 9.8242 16.3364 16.3364 16.3368 16.3368 18.0509 18.0509 18.0515 18.0515 k = 0.0643 0.0909 0.6124 ( 1450 PWs) bands (ev): -5.7795 -5.7795 -5.7794 -5.7794 -2.3493 -2.3493 -2.3492 -2.3492 2.0321 2.0321 2.0322 2.0322 5.1359 5.1359 5.1363 5.1363 5.4808 5.4808 5.4810 5.4810 7.3142 7.3142 7.3144 7.3144 8.0146 8.0146 8.0154 8.0154 9.8832 9.8832 9.8834 9.8834 16.3027 16.3027 16.3031 16.3031 18.0827 18.0827 18.0832 18.0832 k = 0.0571 0.0808 0.6124 ( 1450 PWs) bands (ev): -5.7978 -5.7978 -5.7977 -5.7977 -2.2757 -2.2757 -2.2757 -2.2757 1.9301 1.9301 1.9303 1.9303 5.1225 5.1225 5.1228 5.1228 5.4677 5.4677 5.4679 5.4679 7.3376 7.3376 7.3377 7.3377 8.0518 8.0518 8.0525 8.0525 9.9356 9.9356 9.9358 9.9358 16.2724 16.2724 16.2728 16.2728 18.1195 18.1195 18.1200 18.1200 k = 0.0500 0.0707 0.6124 ( 1460 PWs) bands (ev): -5.8140 -5.8140 -5.8139 -5.8139 -2.2075 -2.2075 -2.2075 -2.2075 1.8367 1.8367 1.8368 1.8368 5.1105 5.1105 5.1108 5.1108 5.4560 5.4560 5.4562 5.4562 7.3585 7.3585 7.3587 7.3587 8.0854 8.0854 8.0860 8.0860 9.9813 9.9813 9.9814 9.9814 16.2455 16.2455 16.2458 16.2458 18.1605 18.1605 18.1610 18.1610 k = 0.0429 0.0606 0.6124 ( 1456 PWs) bands (ev): -5.8280 -5.8280 -5.8280 -5.8280 -2.1455 -2.1455 -2.1454 -2.1454 1.7528 1.7528 1.7530 1.7530 5.1002 5.1002 5.1004 5.1004 5.4459 5.4459 5.4461 5.4461 7.3770 7.3770 7.3771 7.3771 8.1153 8.1153 8.1158 8.1158 10.0204 10.0204 10.0206 10.0206 16.2221 16.2221 16.2224 16.2224 18.2047 18.2047 18.2051 18.2051 k = 0.0357 0.0505 0.6124 ( 1452 PWs) bands (ev): -5.8399 -5.8399 -5.8398 -5.8398 -2.0908 -2.0908 -2.0907 -2.0907 1.6796 1.6796 1.6797 1.6797 5.0915 5.0915 5.0917 5.0917 5.4373 5.4373 5.4375 5.4375 7.3928 7.3928 7.3929 7.3929 8.1410 8.1410 8.1414 8.1414 10.0532 10.0532 10.0533 10.0533 16.2022 16.2022 16.2025 16.2025 18.2503 18.2503 18.2506 18.2506 k = 0.0286 0.0404 0.6124 ( 1452 PWs) bands (ev): -5.8496 -5.8496 -5.8496 -5.8496 -2.0443 -2.0443 -2.0442 -2.0442 1.6178 1.6178 1.6179 1.6179 5.0843 5.0843 5.0844 5.0844 5.4302 5.4302 5.4304 5.4304 7.4059 7.4059 7.4060 7.4060 8.1623 8.1623 8.1627 8.1627 10.0797 10.0797 10.0799 10.0799 16.1859 16.1859 16.1861 16.1861 18.2949 18.2949 18.2952 18.2952 k = 0.0214 0.0303 0.6124 ( 1452 PWs) bands (ev): -5.8572 -5.8572 -5.8571 -5.8571 -2.0069 -2.0069 -2.0068 -2.0068 1.5686 1.5686 1.5687 1.5687 5.0787 5.0787 5.0788 5.0788 5.4247 5.4247 5.4248 5.4248 7.4161 7.4161 7.4162 7.4162 8.1792 8.1792 8.1794 8.1794 10.1001 10.1001 10.1003 10.1003 16.1732 16.1732 16.1733 16.1733 18.3358 18.3358 18.3360 18.3360 k = 0.0143 0.0202 0.6124 ( 1444 PWs) bands (ev): -5.8626 -5.8626 -5.8625 -5.8625 -1.9795 -1.9795 -1.9794 -1.9794 1.5328 1.5328 1.5329 1.5329 5.0747 5.0747 5.0748 5.0748 5.4208 5.4208 5.4209 5.4209 7.4236 7.4236 7.4236 7.4236 8.1914 8.1914 8.1916 8.1916 10.1147 10.1147 10.1148 10.1148 16.1642 16.1642 16.1643 16.1643 18.3693 18.3693 18.3694 18.3694 k = 0.0071 0.0101 0.6124 ( 1432 PWs) bands (ev): -5.8658 -5.8658 -5.8657 -5.8657 -1.9628 -1.9628 -1.9627 -1.9627 1.5110 1.5110 1.5111 1.5111 5.0723 5.0723 5.0724 5.0724 5.4184 5.4184 5.4185 5.4185 7.4281 7.4281 7.4282 7.4282 8.1988 8.1988 8.1989 8.1989 10.1234 10.1234 10.1236 10.1236 16.1588 16.1588 16.1589 16.1589 18.3916 18.3916 18.3917 18.3917 k = 0.0000 0.0000 0.6124 ( 1432 PWs) bands (ev): -5.8669 -5.8669 -5.8668 -5.8668 -1.9572 -1.9572 -1.9571 -1.9571 1.5037 1.5037 1.5038 1.5038 5.0715 5.0715 5.0716 5.0716 5.4176 5.4176 5.4177 5.4177 7.4296 7.4296 7.4296 7.4296 8.2013 8.2013 8.2013 8.2013 10.1263 10.1263 10.1264 10.1264 16.1570 16.1570 16.1570 16.1570 18.3994 18.3994 18.3995 18.3995 Writing output data file C.save init_run : 0.27s CPU 0.42s WALL ( 1 calls) electrons : 62.93s CPU 65.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.92s CPU 65.33s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 328 calls) cegterg : 57.36s CPU 58.60s WALL ( 449 calls) Called by sum_band: Called by *egterg: h_psi : 23.77s CPU 24.66s WALL ( 7623 calls) s_psi : 1.30s CPU 1.34s WALL ( 7623 calls) g_psi : 0.04s CPU 0.06s WALL ( 6846 calls) cdiaghg : 31.43s CPU 31.94s WALL ( 7174 calls) cegterg:over : 1.93s CPU 1.91s WALL ( 6846 calls) cegterg:upda : 1.23s CPU 1.24s WALL ( 6846 calls) cegterg:last : 0.71s CPU 0.71s WALL ( 1105 calls) cdiaghg:chol : 1.60s CPU 1.58s WALL ( 7174 calls) cdiaghg:inve : 0.84s CPU 0.86s WALL ( 7174 calls) cdiaghg:para : 1.78s CPU 1.85s WALL ( 14348 calls) Called by h_psi: h_psi:vloc : 20.14s CPU 21.08s WALL ( 7623 calls) h_psi:vnl : 3.57s CPU 3.54s WALL ( 7623 calls) add_vuspsi : 1.52s CPU 1.43s WALL ( 7623 calls) General routines calbec : 2.03s CPU 2.09s WALL ( 7623 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 18.34s CPU 19.25s WALL ( 586828 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.15s WALL ( 656 calls) Parallel routines fft_scatter : 11.51s CPU 12.18s WALL ( 586851 calls) PWSCF : 1m11.61s CPU 1m45.28s WALL This run was terminated on: 17:15:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=