Program PWSCF v.5.4.0 starts on 12Feb2017 at 1:53:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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: ./RbBH4.save/ file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 71 39 11 1817 765 119 Max 72 40 12 1819 782 121 Sum 2557 1439 419 65459 27823 4321 bravais-lattice index = 14 lattice parameter (alat) = 9.9640 a.u. unit-cell volume = 660.8247 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.963959 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.549356 celldm(5)= -0.549356 celldm(6)= 0.098712 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.098712 0.995116 0.000000 ) a(3) = ( -0.549356 -0.497558 0.671300 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.099197 0.744823 ) b(2) = ( 0.000000 1.004908 0.744823 ) b(3) = ( 0.000000 0.000000 1.489647 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 331 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 2) = ( 0.0000000 0.0000000 0.0165516), wk = 0.0030211 k( 3) = ( 0.0000000 0.0000000 0.0331033), wk = 0.0030211 k( 4) = ( 0.0000000 0.0000000 0.0496549), wk = 0.0030211 k( 5) = ( 0.0000000 0.0000000 0.0662065), wk = 0.0030211 k( 6) = ( 0.0000000 0.0000000 0.0827582), wk = 0.0030211 k( 7) = ( 0.0000000 0.0000000 0.0993098), wk = 0.0030211 k( 8) = ( 0.0000000 0.0000000 0.1158614), wk = 0.0030211 k( 9) = ( 0.0000000 0.0000000 0.1324130), wk = 0.0030211 k( 10) = ( 0.0000000 0.0000000 0.1489647), wk = 0.0030211 k( 11) = ( 0.0000000 0.0000000 0.1655163), wk = 0.0030211 k( 12) = ( 0.0000000 0.0000000 0.1820679), wk = 0.0030211 k( 13) = ( 0.0000000 0.0000000 0.1986196), wk = 0.0030211 k( 14) = ( 0.0000000 0.0000000 0.2151712), wk = 0.0030211 k( 15) = ( 0.0000000 0.0000000 0.2317228), wk = 0.0030211 k( 16) = ( 0.0000000 0.0000000 0.2482745), wk = 0.0030211 k( 17) = ( 0.0000000 0.0000000 0.2648261), wk = 0.0030211 k( 18) = ( 0.0000000 0.0000000 0.2813777), wk = 0.0030211 k( 19) = ( 0.0000000 0.0000000 0.2979293), wk = 0.0030211 k( 20) = ( 0.0000000 0.0000000 0.3144810), wk = 0.0030211 k( 21) = ( 0.0000000 0.0000000 0.3310326), wk = 0.0030211 k( 22) = ( 0.0000000 0.0000000 0.3475842), wk = 0.0030211 k( 23) = ( 0.0000000 0.0000000 0.3641359), wk = 0.0030211 k( 24) = ( 0.0000000 0.0000000 0.3806875), wk = 0.0030211 k( 25) = ( 0.0000000 0.0000000 0.3972391), wk = 0.0030211 k( 26) = ( 0.0000000 0.0000000 0.4137908), wk = 0.0030211 k( 27) = ( 0.0000000 0.0000000 0.4303424), wk = 0.0030211 k( 28) = ( 0.0000000 0.0000000 0.4468940), wk = 0.0030211 k( 29) = ( 0.0000000 0.0000000 0.4634456), wk = 0.0030211 k( 30) = ( 0.0000000 0.0000000 0.4799973), wk = 0.0030211 k( 31) = ( 0.0000000 0.0000000 0.4965489), wk = 0.0030211 k( 32) = ( 0.0000000 0.0000000 0.5131005), wk = 0.0030211 k( 33) = ( 0.0000000 0.0000000 0.5296522), wk = 0.0030211 k( 34) = ( 0.0000000 0.0000000 0.5462038), wk = 0.0030211 k( 35) = ( 0.0000000 0.0000000 0.5627554), wk = 0.0030211 k( 36) = ( 0.0000000 0.0000000 0.5793071), wk = 0.0030211 k( 37) = ( 0.0000000 0.0000000 0.5958587), wk = 0.0030211 k( 38) = ( 0.0000000 0.0000000 0.6124103), wk = 0.0030211 k( 39) = ( 0.0000000 0.0000000 0.6289619), wk = 0.0030211 k( 40) = ( 0.0000000 0.0000000 0.6455136), wk = 0.0030211 k( 41) = ( 0.0000000 0.0000000 0.6620652), wk = 0.0030211 k( 42) = ( 0.0000000 0.0000000 0.6786168), wk = 0.0030211 k( 43) = ( 0.0000000 0.0000000 0.6951685), wk = 0.0030211 k( 44) = ( 0.0000000 0.0000000 0.7117201), wk = 0.0030211 k( 45) = ( 0.0000000 0.0000000 0.7282717), wk = 0.0030211 k( 46) = ( 0.0000000 0.0000000 0.7448234), wk = 0.0030211 k( 47) = ( 0.0000000 0.0000000 0.7448234), wk = 0.0030211 k( 48) = ( -0.0107936 0.0119173 0.7448234), wk = 0.0030211 k( 49) = ( -0.0215872 0.0238345 0.7448234), wk = 0.0030211 k( 50) = ( -0.0323808 0.0357518 0.7448234), wk = 0.0030211 k( 51) = ( -0.0431744 0.0476690 0.7448234), wk = 0.0030211 k( 52) = ( -0.0539679 0.0595863 0.7448234), wk = 0.0030211 k( 53) = ( -0.0647615 0.0715035 0.7448234), wk = 0.0030211 k( 54) = ( -0.0755551 0.0834208 0.7448234), wk = 0.0030211 k( 55) = ( -0.0863487 0.0953380 0.7448234), wk = 0.0030211 k( 56) = ( -0.0971423 0.1072553 0.7448234), wk = 0.0030211 k( 57) = ( -0.1079359 0.1191725 0.7448234), wk = 0.0030211 k( 58) = ( -0.1187295 0.1310898 0.7448234), wk = 0.0030211 k( 59) = ( -0.1295231 0.1430070 0.7448234), wk = 0.0030211 k( 60) = ( -0.1403166 0.1549243 0.7448234), wk = 0.0030211 k( 61) = ( -0.1511102 0.1668415 0.7448234), wk = 0.0030211 k( 62) = ( -0.1619038 0.1787588 0.7448234), wk = 0.0030211 k( 63) = ( -0.1726974 0.1906760 0.7448234), wk = 0.0030211 k( 64) = ( -0.1834910 0.2025933 0.7448234), wk = 0.0030211 k( 65) = ( -0.1942846 0.2145105 0.7448234), wk = 0.0030211 k( 66) = ( -0.2050782 0.2264278 0.7448234), wk = 0.0030211 k( 67) = ( -0.2050782 0.2264278 0.7448234), wk = 0.0030211 k( 68) = ( -0.2128393 0.2349969 0.7332621), wk = 0.0030211 k( 69) = ( -0.2206004 0.2435659 0.7217008), wk = 0.0030211 k( 70) = ( -0.2283615 0.2521350 0.7101395), wk = 0.0030211 k( 71) = ( -0.2361226 0.2607041 0.6985782), wk = 0.0030211 k( 72) = ( -0.2438837 0.2692731 0.6870169), wk = 0.0030211 k( 73) = ( -0.2516448 0.2778422 0.6754556), wk = 0.0030211 k( 74) = ( -0.2594059 0.2864113 0.6638943), wk = 0.0030211 k( 75) = ( -0.2671670 0.2949803 0.6523330), wk = 0.0030211 k( 76) = ( -0.2749281 0.3035494 0.6407717), wk = 0.0030211 k( 77) = ( -0.2826892 0.3121185 0.6292104), wk = 0.0030211 k( 78) = ( -0.2904503 0.3206875 0.6176491), wk = 0.0030211 k( 79) = ( -0.2982114 0.3292566 0.6060878), wk = 0.0030211 k( 80) = ( -0.3059725 0.3378257 0.5945265), wk = 0.0030211 k( 81) = ( -0.3137336 0.3463947 0.5829652), wk = 0.0030211 k( 82) = ( -0.3214947 0.3549638 0.5714039), wk = 0.0030211 k( 83) = ( -0.3292558 0.3635329 0.5598426), wk = 0.0030211 k( 84) = ( -0.3370169 0.3721019 0.5482813), wk = 0.0030211 k( 85) = ( -0.3447780 0.3806710 0.5367200), wk = 0.0030211 k( 86) = ( -0.3525391 0.3892401 0.5251587), wk = 0.0030211 k( 87) = ( -0.3525391 0.3892401 0.5251587), wk = 0.0030211 k( 88) = ( -0.3447049 0.3805903 0.5134885), wk = 0.0030211 k( 89) = ( -0.3368707 0.3719405 0.5018183), wk = 0.0030211 k( 90) = ( -0.3290365 0.3632908 0.4901481), wk = 0.0030211 k( 91) = ( -0.3212023 0.3546410 0.4784779), wk = 0.0030211 k( 92) = ( -0.3133681 0.3459912 0.4668077), wk = 0.0030211 k( 93) = ( -0.3055339 0.3373414 0.4551375), wk = 0.0030211 k( 94) = ( -0.2976997 0.3286916 0.4434673), wk = 0.0030211 k( 95) = ( -0.2898655 0.3200419 0.4317971), wk = 0.0030211 k( 96) = ( -0.2820313 0.3113921 0.4201270), wk = 0.0030211 k( 97) = ( -0.2741971 0.3027423 0.4084568), wk = 0.0030211 k( 98) = ( -0.2663629 0.2940925 0.3967866), wk = 0.0030211 k( 99) = ( -0.2585287 0.2854427 0.3851164), wk = 0.0030211 k( 100) = ( -0.2506945 0.2767930 0.3734462), wk = 0.0030211 k( 101) = ( -0.2428603 0.2681432 0.3617760), wk = 0.0030211 k( 102) = ( -0.2350261 0.2594934 0.3501058), wk = 0.0030211 k( 103) = ( -0.2271919 0.2508436 0.3384356), wk = 0.0030211 k( 104) = ( -0.2193576 0.2421938 0.3267654), wk = 0.0030211 k( 105) = ( -0.2115235 0.2335441 0.3150952), wk = 0.0030211 k( 106) = ( -0.2036892 0.2248943 0.3034250), wk = 0.0030211 k( 107) = ( -0.1958551 0.2162445 0.2917548), wk = 0.0030211 k( 108) = ( -0.1880208 0.2075947 0.2800846), wk = 0.0030211 k( 109) = ( -0.1801866 0.1989449 0.2684144), wk = 0.0030211 k( 110) = ( -0.1723524 0.1902952 0.2567442), wk = 0.0030211 k( 111) = ( -0.1645182 0.1816454 0.2450741), wk = 0.0030211 k( 112) = ( -0.1566840 0.1729956 0.2334039), wk = 0.0030211 k( 113) = ( -0.1488498 0.1643458 0.2217337), wk = 0.0030211 k( 114) = ( -0.1410156 0.1556960 0.2100635), wk = 0.0030211 k( 115) = ( -0.1331814 0.1470463 0.1983933), wk = 0.0030211 k( 116) = ( -0.1253472 0.1383965 0.1867231), wk = 0.0030211 k( 117) = ( -0.1175130 0.1297467 0.1750529), wk = 0.0030211 k( 118) = ( -0.1096788 0.1210969 0.1633827), wk = 0.0030211 k( 119) = ( -0.1018446 0.1124471 0.1517125), wk = 0.0030211 k( 120) = ( -0.0940104 0.1037974 0.1400423), wk = 0.0030211 k( 121) = ( -0.0861762 0.0951476 0.1283721), wk = 0.0030211 k( 122) = ( -0.0783420 0.0864978 0.1167019), wk = 0.0030211 k( 123) = ( -0.0705078 0.0778480 0.1050317), wk = 0.0030211 k( 124) = ( -0.0626736 0.0691982 0.0933615), wk = 0.0030211 k( 125) = ( -0.0548394 0.0605485 0.0816913), wk = 0.0030211 k( 126) = ( -0.0470052 0.0518987 0.0700212), wk = 0.0030211 k( 127) = ( -0.0391710 0.0432489 0.0583510), wk = 0.0030211 k( 128) = ( -0.0313368 0.0345991 0.0466808), wk = 0.0030211 k( 129) = ( -0.0235026 0.0259493 0.0350106), wk = 0.0030211 k( 130) = ( -0.0156684 0.0172996 0.0233404), wk = 0.0030211 k( 131) = ( -0.0078342 0.0086498 0.0116702), wk = 0.0030211 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 134) = ( 0.0121951 0.0110453 0.0000000), wk = 0.0030211 k( 135) = ( 0.0243902 0.0220905 0.0000000), wk = 0.0030211 k( 136) = ( 0.0365854 0.0331358 0.0000000), wk = 0.0030211 k( 137) = ( 0.0487805 0.0441810 0.0000000), wk = 0.0030211 k( 138) = ( 0.0609756 0.0552263 0.0000000), wk = 0.0030211 k( 139) = ( 0.0731707 0.0662715 0.0000000), wk = 0.0030211 k( 140) = ( 0.0853658 0.0773168 0.0000000), wk = 0.0030211 k( 141) = ( 0.0975610 0.0883621 0.0000000), wk = 0.0030211 k( 142) = ( 0.1097561 0.0994073 0.0000000), wk = 0.0030211 k( 143) = ( 0.1219512 0.1104526 0.0000000), wk = 0.0030211 k( 144) = ( 0.1341463 0.1214978 0.0000000), wk = 0.0030211 k( 145) = ( 0.1463415 0.1325431 0.0000000), wk = 0.0030211 k( 146) = ( 0.1585366 0.1435884 0.0000000), wk = 0.0030211 k( 147) = ( 0.1707317 0.1546336 0.0000000), wk = 0.0030211 k( 148) = ( 0.1829268 0.1656789 0.0000000), wk = 0.0030211 k( 149) = ( 0.1951219 0.1767241 0.0000000), wk = 0.0030211 k( 150) = ( 0.2073171 0.1877694 0.0000000), wk = 0.0030211 k( 151) = ( 0.2195122 0.1988146 0.0000000), wk = 0.0030211 k( 152) = ( 0.2317073 0.2098599 0.0000000), wk = 0.0030211 k( 153) = ( 0.2439024 0.2209052 0.0000000), wk = 0.0030211 k( 154) = ( 0.2560976 0.2319504 0.0000000), wk = 0.0030211 k( 155) = ( 0.2682927 0.2429957 0.0000000), wk = 0.0030211 k( 156) = ( 0.2804878 0.2540409 0.0000000), wk = 0.0030211 k( 157) = ( 0.2926829 0.2650862 0.0000000), wk = 0.0030211 k( 158) = ( 0.3048781 0.2761314 0.0000000), wk = 0.0030211 k( 159) = ( 0.3170732 0.2871767 0.0000000), wk = 0.0030211 k( 160) = ( 0.3292683 0.2982220 0.0000000), wk = 0.0030211 k( 161) = ( 0.3414634 0.3092672 0.0000000), wk = 0.0030211 k( 162) = ( 0.3536585 0.3203125 0.0000000), wk = 0.0030211 k( 163) = ( 0.3658537 0.3313577 0.0000000), wk = 0.0030211 k( 164) = ( 0.3780488 0.3424030 0.0000000), wk = 0.0030211 k( 165) = ( 0.3902439 0.3534482 0.0000000), wk = 0.0030211 k( 166) = ( 0.4024390 0.3644935 0.0000000), wk = 0.0030211 k( 167) = ( 0.4146341 0.3755388 0.0000000), wk = 0.0030211 k( 168) = ( 0.4268293 0.3865840 0.0000000), wk = 0.0030211 k( 169) = ( 0.4390244 0.3976293 0.0000000), wk = 0.0030211 k( 170) = ( 0.4512195 0.4086745 0.0000000), wk = 0.0030211 k( 171) = ( 0.4634146 0.4197198 0.0000000), wk = 0.0030211 k( 172) = ( 0.4756098 0.4307651 0.0000000), wk = 0.0030211 k( 173) = ( 0.4878049 0.4418103 0.0000000), wk = 0.0030211 k( 174) = ( 0.5000000 0.4528556 0.0000000), wk = 0.0030211 k( 175) = ( 0.5000000 0.4528556 0.0000000), wk = 0.0030211 k( 176) = ( 0.4922389 0.4614246 0.0115613), wk = 0.0030211 k( 177) = ( 0.4844778 0.4699937 0.0231226), wk = 0.0030211 k( 178) = ( 0.4767167 0.4785628 0.0346839), wk = 0.0030211 k( 179) = ( 0.4689556 0.4871318 0.0462452), wk = 0.0030211 k( 180) = ( 0.4611945 0.4957009 0.0578065), wk = 0.0030211 k( 181) = ( 0.4534334 0.5042700 0.0693678), wk = 0.0030211 k( 182) = ( 0.4456723 0.5128391 0.0809291), wk = 0.0030211 k( 183) = ( 0.4379112 0.5214081 0.0924904), wk = 0.0030211 k( 184) = ( 0.4301501 0.5299772 0.1040517), wk = 0.0030211 k( 185) = ( 0.4223890 0.5385463 0.1156130), wk = 0.0030211 k( 186) = ( 0.4146279 0.5471153 0.1271743), wk = 0.0030211 k( 187) = ( 0.4068668 0.5556844 0.1387356), wk = 0.0030211 k( 188) = ( 0.3991057 0.5642535 0.1502969), wk = 0.0030211 k( 189) = ( 0.3913446 0.5728225 0.1618582), wk = 0.0030211 k( 190) = ( 0.3835835 0.5813916 0.1734195), wk = 0.0030211 k( 191) = ( 0.3758224 0.5899607 0.1849808), wk = 0.0030211 k( 192) = ( 0.3680613 0.5985297 0.1965421), wk = 0.0030211 k( 193) = ( 0.3603002 0.6070988 0.2081034), wk = 0.0030211 k( 194) = ( 0.3525391 0.6156679 0.2196647), wk = 0.0030211 k( 195) = ( 0.3525391 0.6156679 0.2196647), wk = 0.0030211 k( 196) = ( 0.3378500 0.6109506 0.2260291), wk = 0.0030211 k( 197) = ( 0.3231608 0.6062334 0.2323936), wk = 0.0030211 k( 198) = ( 0.3084717 0.6015161 0.2387580), wk = 0.0030211 k( 199) = ( 0.2937826 0.5967989 0.2451225), wk = 0.0030211 k( 200) = ( 0.2790934 0.5920816 0.2514870), wk = 0.0030211 k( 201) = ( 0.2644043 0.5873644 0.2578514), wk = 0.0030211 k( 202) = ( 0.2497152 0.5826472 0.2642159), wk = 0.0030211 k( 203) = ( 0.2350261 0.5779299 0.2705803), wk = 0.0030211 k( 204) = ( 0.2203369 0.5732127 0.2769448), wk = 0.0030211 k( 205) = ( 0.2056478 0.5684954 0.2833093), wk = 0.0030211 k( 206) = ( 0.1909587 0.5637782 0.2896737), wk = 0.0030211 k( 207) = ( 0.1762695 0.5590609 0.2960382), wk = 0.0030211 k( 208) = ( 0.1615804 0.5543437 0.3024026), wk = 0.0030211 k( 209) = ( 0.1468913 0.5496264 0.3087671), wk = 0.0030211 k( 210) = ( 0.1322022 0.5449092 0.3151315), wk = 0.0030211 k( 211) = ( 0.1175130 0.5401919 0.3214960), wk = 0.0030211 k( 212) = ( 0.1028239 0.5354747 0.3278605), wk = 0.0030211 k( 213) = ( 0.0881348 0.5307575 0.3342249), wk = 0.0030211 k( 214) = ( 0.0734456 0.5260402 0.3405894), wk = 0.0030211 k( 215) = ( 0.0587565 0.5213230 0.3469539), wk = 0.0030211 k( 216) = ( 0.0440674 0.5166057 0.3533183), wk = 0.0030211 k( 217) = ( 0.0293783 0.5118885 0.3596828), wk = 0.0030211 k( 218) = ( 0.0146891 0.5071712 0.3660472), wk = 0.0030211 k( 219) = ( 0.0000000 0.5024540 0.3724117), wk = 0.0030211 k( 220) = ( 0.0000000 0.5024540 0.3724117), wk = 0.0030211 k( 221) = ( 0.0078125 0.4938282 0.3840495), wk = 0.0030211 k( 222) = ( 0.0156250 0.4852023 0.3956874), wk = 0.0030211 k( 223) = ( 0.0234375 0.4765765 0.4073253), wk = 0.0030211 k( 224) = ( 0.0312500 0.4679507 0.4189631), wk = 0.0030211 k( 225) = ( 0.0390625 0.4593249 0.4306010), wk = 0.0030211 k( 226) = ( 0.0468750 0.4506991 0.4422389), wk = 0.0030211 k( 227) = ( 0.0546875 0.4420733 0.4538767), wk = 0.0030211 k( 228) = ( 0.0625000 0.4334474 0.4655146), wk = 0.0030211 k( 229) = ( 0.0703125 0.4248216 0.4771525), wk = 0.0030211 k( 230) = ( 0.0781250 0.4161958 0.4887903), wk = 0.0030211 k( 231) = ( 0.0859375 0.4075700 0.5004282), wk = 0.0030211 k( 232) = ( 0.0937500 0.3989442 0.5120661), wk = 0.0030211 k( 233) = ( 0.1015625 0.3903183 0.5237039), wk = 0.0030211 k( 234) = ( 0.1093750 0.3816925 0.5353418), wk = 0.0030211 k( 235) = ( 0.1171875 0.3730667 0.5469797), wk = 0.0030211 k( 236) = ( 0.1250000 0.3644409 0.5586175), wk = 0.0030211 k( 237) = ( 0.1328125 0.3558151 0.5702554), wk = 0.0030211 k( 238) = ( 0.1406250 0.3471892 0.5818933), wk = 0.0030211 k( 239) = ( 0.1484375 0.3385634 0.5935311), wk = 0.0030211 k( 240) = ( 0.1562500 0.3299376 0.6051690), wk = 0.0030211 k( 241) = ( 0.1640625 0.3213118 0.6168068), wk = 0.0030211 k( 242) = ( 0.1718750 0.3126860 0.6284447), wk = 0.0030211 k( 243) = ( 0.1796875 0.3040602 0.6400826), wk = 0.0030211 k( 244) = ( 0.1875000 0.2954343 0.6517204), wk = 0.0030211 k( 245) = ( 0.1953125 0.2868085 0.6633583), wk = 0.0030211 k( 246) = ( 0.2031250 0.2781827 0.6749962), wk = 0.0030211 k( 247) = ( 0.2109375 0.2695569 0.6866340), wk = 0.0030211 k( 248) = ( 0.2187500 0.2609311 0.6982719), wk = 0.0030211 k( 249) = ( 0.2265625 0.2523052 0.7099098), wk = 0.0030211 k( 250) = ( 0.2343750 0.2436794 0.7215476), wk = 0.0030211 k( 251) = ( 0.2421875 0.2350536 0.7331855), wk = 0.0030211 k( 252) = ( 0.2500000 0.2264278 0.7448234), wk = 0.0030211 k( 253) = ( 0.2500000 0.2264278 0.7448234), wk = 0.0030211 k( 254) = ( 0.2589286 0.2345145 0.7339129), wk = 0.0030211 k( 255) = ( 0.2678571 0.2426012 0.7230024), wk = 0.0030211 k( 256) = ( 0.2767857 0.2506879 0.7120919), wk = 0.0030211 k( 257) = ( 0.2857143 0.2587746 0.7011814), wk = 0.0030211 k( 258) = ( 0.2946429 0.2668613 0.6902709), wk = 0.0030211 k( 259) = ( 0.3035714 0.2749480 0.6793604), wk = 0.0030211 k( 260) = ( 0.3125000 0.2830347 0.6684499), wk = 0.0030211 k( 261) = ( 0.3214286 0.2911214 0.6575394), wk = 0.0030211 k( 262) = ( 0.3303571 0.2992081 0.6466289), wk = 0.0030211 k( 263) = ( 0.3392857 0.3072948 0.6357183), wk = 0.0030211 k( 264) = ( 0.3482143 0.3153816 0.6248079), wk = 0.0030211 k( 265) = ( 0.3571429 0.3234683 0.6138974), wk = 0.0030211 k( 266) = ( 0.3660714 0.3315550 0.6029869), wk = 0.0030211 k( 267) = ( 0.3750000 0.3396417 0.5920764), wk = 0.0030211 k( 268) = ( 0.3839286 0.3477284 0.5811659), wk = 0.0030211 k( 269) = ( 0.3928571 0.3558151 0.5702553), wk = 0.0030211 k( 270) = ( 0.4017857 0.3639018 0.5593448), wk = 0.0030211 k( 271) = ( 0.4107143 0.3719885 0.5484344), wk = 0.0030211 k( 272) = ( 0.4196429 0.3800752 0.5375239), wk = 0.0030211 k( 273) = ( 0.4285714 0.3881619 0.5266134), wk = 0.0030211 k( 274) = ( 0.4375000 0.3962486 0.5157029), wk = 0.0030211 k( 275) = ( 0.4464286 0.4043353 0.5047923), wk = 0.0030211 k( 276) = ( 0.4553571 0.4124220 0.4938818), wk = 0.0030211 k( 277) = ( 0.4642857 0.4205087 0.4829713), wk = 0.0030211 k( 278) = ( 0.4732143 0.4285955 0.4720609), wk = 0.0030211 k( 279) = ( 0.4821429 0.4366822 0.4611504), wk = 0.0030211 k( 280) = ( 0.4910714 0.4447689 0.4502399), wk = 0.0030211 k( 281) = ( 0.5000000 0.4528556 0.4393293), wk = 0.0030211 k( 282) = ( 0.5000000 0.4528556 0.4393293), wk = 0.0030211 k( 283) = ( 0.5000000 0.4528556 0.4230579), wk = 0.0030211 k( 284) = ( 0.5000000 0.4528556 0.4067864), wk = 0.0030211 k( 285) = ( 0.5000000 0.4528556 0.3905150), wk = 0.0030211 k( 286) = ( 0.5000000 0.4528556 0.3742435), wk = 0.0030211 k( 287) = ( 0.5000000 0.4528556 0.3579721), wk = 0.0030211 k( 288) = ( 0.5000000 0.4528556 0.3417006), wk = 0.0030211 k( 289) = ( 0.5000000 0.4528556 0.3254291), wk = 0.0030211 k( 290) = ( 0.5000000 0.4528556 0.3091577), wk = 0.0030211 k( 291) = ( 0.5000000 0.4528556 0.2928862), wk = 0.0030211 k( 292) = ( 0.5000000 0.4528556 0.2766148), wk = 0.0030211 k( 293) = ( 0.5000000 0.4528556 0.2603433), wk = 0.0030211 k( 294) = ( 0.5000000 0.4528556 0.2440719), wk = 0.0030211 k( 295) = ( 0.5000000 0.4528556 0.2278004), wk = 0.0030211 k( 296) = ( 0.5000000 0.4528556 0.2115289), wk = 0.0030211 k( 297) = ( 0.5000000 0.4528556 0.1952575), wk = 0.0030211 k( 298) = ( 0.5000000 0.4528556 0.1789860), wk = 0.0030211 k( 299) = ( 0.5000000 0.4528556 0.1627146), wk = 0.0030211 k( 300) = ( 0.5000000 0.4528556 0.1464431), wk = 0.0030211 k( 301) = ( 0.5000000 0.4528556 0.1301717), wk = 0.0030211 k( 302) = ( 0.5000000 0.4528556 0.1139002), wk = 0.0030211 k( 303) = ( 0.5000000 0.4528556 0.0976288), wk = 0.0030211 k( 304) = ( 0.5000000 0.4528556 0.0813573), wk = 0.0030211 k( 305) = ( 0.5000000 0.4528556 0.0650858), wk = 0.0030211 k( 306) = ( 0.5000000 0.4528556 0.0488144), wk = 0.0030211 k( 307) = ( 0.5000000 0.4528556 0.0325429), wk = 0.0030211 k( 308) = ( 0.5000000 0.4528556 0.0162715), wk = 0.0030211 k( 309) = ( 0.5000000 0.4528556 0.0000000), wk = 0.0030211 k( 310) = ( 0.0000000 0.0000000 0.7448234), wk = 0.0030211 k( 311) = ( 0.0119048 0.0107823 0.7448234), wk = 0.0030211 k( 312) = ( 0.0238095 0.0215645 0.7448234), wk = 0.0030211 k( 313) = ( 0.0357143 0.0323468 0.7448234), wk = 0.0030211 k( 314) = ( 0.0476191 0.0431291 0.7448234), wk = 0.0030211 k( 315) = ( 0.0595238 0.0539114 0.7448234), wk = 0.0030211 k( 316) = ( 0.0714286 0.0646937 0.7448234), wk = 0.0030211 k( 317) = ( 0.0833333 0.0754759 0.7448234), wk = 0.0030211 k( 318) = ( 0.0952381 0.0862582 0.7448234), wk = 0.0030211 k( 319) = ( 0.1071429 0.0970405 0.7448234), wk = 0.0030211 k( 320) = ( 0.1190476 0.1078228 0.7448234), wk = 0.0030211 k( 321) = ( 0.1309524 0.1186050 0.7448234), wk = 0.0030211 k( 322) = ( 0.1428571 0.1293873 0.7448234), wk = 0.0030211 k( 323) = ( 0.1547619 0.1401696 0.7448234), wk = 0.0030211 k( 324) = ( 0.1666667 0.1509519 0.7448234), wk = 0.0030211 k( 325) = ( 0.1785714 0.1617341 0.7448234), wk = 0.0030211 k( 326) = ( 0.1904762 0.1725164 0.7448234), wk = 0.0030211 k( 327) = ( 0.2023810 0.1832987 0.7448234), wk = 0.0030211 k( 328) = ( 0.2142857 0.1940810 0.7448234), wk = 0.0030211 k( 329) = ( 0.2261905 0.2048632 0.7448234), wk = 0.0030211 k( 330) = ( 0.2380952 0.2156455 0.7448234), wk = 0.0030211 k( 331) = ( 0.2500000 0.2264278 0.7448234), wk = 0.0030211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 2) = ( 0.0000000 0.0000000 0.0111111), wk = 0.0030211 k( 3) = ( 0.0000000 0.0000000 0.0222222), wk = 0.0030211 k( 4) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0030211 k( 5) = ( 0.0000000 0.0000000 0.0444444), wk = 0.0030211 k( 6) = ( 0.0000000 0.0000000 0.0555556), wk = 0.0030211 k( 7) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0030211 k( 8) = ( 0.0000000 0.0000000 0.0777778), wk = 0.0030211 k( 9) = ( 0.0000000 0.0000000 0.0888889), wk = 0.0030211 k( 10) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0030211 k( 11) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0030211 k( 12) = ( 0.0000000 0.0000000 0.1222222), wk = 0.0030211 k( 13) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0030211 k( 14) = ( 0.0000000 0.0000000 0.1444444), wk = 0.0030211 k( 15) = ( 0.0000000 0.0000000 0.1555556), wk = 0.0030211 k( 16) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0030211 k( 17) = ( 0.0000000 0.0000000 0.1777778), wk = 0.0030211 k( 18) = ( 0.0000000 0.0000000 0.1888889), wk = 0.0030211 k( 19) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0030211 k( 20) = ( 0.0000000 0.0000000 0.2111111), wk = 0.0030211 k( 21) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0030211 k( 22) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0030211 k( 23) = ( 0.0000000 0.0000000 0.2444444), wk = 0.0030211 k( 24) = ( 0.0000000 0.0000000 0.2555556), wk = 0.0030211 k( 25) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0030211 k( 26) = ( 0.0000000 0.0000000 0.2777778), wk = 0.0030211 k( 27) = ( 0.0000000 0.0000000 0.2888889), wk = 0.0030211 k( 28) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0030211 k( 29) = ( 0.0000000 0.0000000 0.3111111), wk = 0.0030211 k( 30) = ( 0.0000000 0.0000000 0.3222222), wk = 0.0030211 k( 31) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0030211 k( 32) = ( 0.0000000 0.0000000 0.3444444), wk = 0.0030211 k( 33) = ( 0.0000000 0.0000000 0.3555556), wk = 0.0030211 k( 34) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0030211 k( 35) = ( 0.0000000 0.0000000 0.3777778), wk = 0.0030211 k( 36) = ( 0.0000000 0.0000000 0.3888889), wk = 0.0030211 k( 37) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0030211 k( 38) = ( 0.0000000 0.0000000 0.4111111), wk = 0.0030211 k( 39) = ( 0.0000000 0.0000000 0.4222222), wk = 0.0030211 k( 40) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0030211 k( 41) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0030211 k( 42) = ( 0.0000000 0.0000000 0.4555556), wk = 0.0030211 k( 43) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0030211 k( 44) = ( 0.0000000 0.0000000 0.4777778), wk = 0.0030211 k( 45) = ( 0.0000000 0.0000000 0.4888889), wk = 0.0030211 k( 46) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030211 k( 47) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030211 k( 48) = ( -0.0107936 0.0107936 0.5000000), wk = 0.0030211 k( 49) = ( -0.0215872 0.0215872 0.5000000), wk = 0.0030211 k( 50) = ( -0.0323808 0.0323808 0.5000000), wk = 0.0030211 k( 51) = ( -0.0431744 0.0431744 0.5000000), wk = 0.0030211 k( 52) = ( -0.0539679 0.0539679 0.5000000), wk = 0.0030211 k( 53) = ( -0.0647615 0.0647615 0.5000000), wk = 0.0030211 k( 54) = ( -0.0755551 0.0755551 0.5000000), wk = 0.0030211 k( 55) = ( -0.0863487 0.0863487 0.5000000), wk = 0.0030211 k( 56) = ( -0.0971423 0.0971423 0.5000000), wk = 0.0030211 k( 57) = ( -0.1079359 0.1079359 0.5000000), wk = 0.0030211 k( 58) = ( -0.1187295 0.1187295 0.5000000), wk = 0.0030211 k( 59) = ( -0.1295231 0.1295231 0.5000000), wk = 0.0030211 k( 60) = ( -0.1403166 0.1403166 0.5000000), wk = 0.0030211 k( 61) = ( -0.1511102 0.1511102 0.5000000), wk = 0.0030211 k( 62) = ( -0.1619038 0.1619038 0.5000000), wk = 0.0030211 k( 63) = ( -0.1726974 0.1726974 0.5000000), wk = 0.0030211 k( 64) = ( -0.1834910 0.1834910 0.5000000), wk = 0.0030211 k( 65) = ( -0.1942846 0.1942846 0.5000000), wk = 0.0030211 k( 66) = ( -0.2050782 0.2050782 0.5000000), wk = 0.0030211 k( 67) = ( -0.2050782 0.2050782 0.5000000), wk = 0.0030211 k( 68) = ( -0.2128393 0.2128393 0.4922389), wk = 0.0030211 k( 69) = ( -0.2206004 0.2206004 0.4844778), wk = 0.0030211 k( 70) = ( -0.2283615 0.2283615 0.4767167), wk = 0.0030211 k( 71) = ( -0.2361226 0.2361226 0.4689556), wk = 0.0030211 k( 72) = ( -0.2438837 0.2438837 0.4611945), wk = 0.0030211 k( 73) = ( -0.2516448 0.2516448 0.4534334), wk = 0.0030211 k( 74) = ( -0.2594059 0.2594059 0.4456723), wk = 0.0030211 k( 75) = ( -0.2671670 0.2671670 0.4379112), wk = 0.0030211 k( 76) = ( -0.2749281 0.2749281 0.4301501), wk = 0.0030211 k( 77) = ( -0.2826892 0.2826892 0.4223890), wk = 0.0030211 k( 78) = ( -0.2904503 0.2904503 0.4146279), wk = 0.0030211 k( 79) = ( -0.2982114 0.2982114 0.4068668), wk = 0.0030211 k( 80) = ( -0.3059725 0.3059725 0.3991057), wk = 0.0030211 k( 81) = ( -0.3137336 0.3137336 0.3913446), wk = 0.0030211 k( 82) = ( -0.3214947 0.3214947 0.3835835), wk = 0.0030211 k( 83) = ( -0.3292558 0.3292558 0.3758224), wk = 0.0030211 k( 84) = ( -0.3370169 0.3370169 0.3680613), wk = 0.0030211 k( 85) = ( -0.3447780 0.3447780 0.3603002), wk = 0.0030211 k( 86) = ( -0.3525391 0.3525391 0.3525391), wk = 0.0030211 k( 87) = ( -0.3525391 0.3525391 0.3525391), wk = 0.0030211 k( 88) = ( -0.3447049 0.3447049 0.3447049), wk = 0.0030211 k( 89) = ( -0.3368707 0.3368707 0.3368707), wk = 0.0030211 k( 90) = ( -0.3290365 0.3290365 0.3290365), wk = 0.0030211 k( 91) = ( -0.3212023 0.3212023 0.3212023), wk = 0.0030211 k( 92) = ( -0.3133681 0.3133681 0.3133681), wk = 0.0030211 k( 93) = ( -0.3055339 0.3055339 0.3055339), wk = 0.0030211 k( 94) = ( -0.2976997 0.2976997 0.2976997), wk = 0.0030211 k( 95) = ( -0.2898655 0.2898655 0.2898655), wk = 0.0030211 k( 96) = ( -0.2820313 0.2820313 0.2820313), wk = 0.0030211 k( 97) = ( -0.2741971 0.2741971 0.2741971), wk = 0.0030211 k( 98) = ( -0.2663629 0.2663629 0.2663629), wk = 0.0030211 k( 99) = ( -0.2585287 0.2585287 0.2585287), wk = 0.0030211 k( 100) = ( -0.2506945 0.2506945 0.2506945), wk = 0.0030211 k( 101) = ( -0.2428603 0.2428603 0.2428603), wk = 0.0030211 k( 102) = ( -0.2350261 0.2350261 0.2350261), wk = 0.0030211 k( 103) = ( -0.2271919 0.2271919 0.2271918), wk = 0.0030211 k( 104) = ( -0.2193576 0.2193577 0.2193576), wk = 0.0030211 k( 105) = ( -0.2115235 0.2115235 0.2115235), wk = 0.0030211 k( 106) = ( -0.2036892 0.2036892 0.2036892), wk = 0.0030211 k( 107) = ( -0.1958551 0.1958551 0.1958550), wk = 0.0030211 k( 108) = ( -0.1880208 0.1880208 0.1880208), wk = 0.0030211 k( 109) = ( -0.1801866 0.1801866 0.1801866), wk = 0.0030211 k( 110) = ( -0.1723524 0.1723524 0.1723524), wk = 0.0030211 k( 111) = ( -0.1645182 0.1645182 0.1645182), wk = 0.0030211 k( 112) = ( -0.1566840 0.1566840 0.1566840), wk = 0.0030211 k( 113) = ( -0.1488498 0.1488498 0.1488498), wk = 0.0030211 k( 114) = ( -0.1410156 0.1410156 0.1410156), wk = 0.0030211 k( 115) = ( -0.1331814 0.1331814 0.1331814), wk = 0.0030211 k( 116) = ( -0.1253472 0.1253472 0.1253472), wk = 0.0030211 k( 117) = ( -0.1175130 0.1175130 0.1175130), wk = 0.0030211 k( 118) = ( -0.1096788 0.1096788 0.1096788), wk = 0.0030211 k( 119) = ( -0.1018446 0.1018446 0.1018446), wk = 0.0030211 k( 120) = ( -0.0940104 0.0940104 0.0940104), wk = 0.0030211 k( 121) = ( -0.0861762 0.0861762 0.0861762), wk = 0.0030211 k( 122) = ( -0.0783420 0.0783420 0.0783420), wk = 0.0030211 k( 123) = ( -0.0705078 0.0705078 0.0705078), wk = 0.0030211 k( 124) = ( -0.0626736 0.0626736 0.0626736), wk = 0.0030211 k( 125) = ( -0.0548394 0.0548394 0.0548394), wk = 0.0030211 k( 126) = ( -0.0470052 0.0470052 0.0470052), wk = 0.0030211 k( 127) = ( -0.0391710 0.0391710 0.0391710), wk = 0.0030211 k( 128) = ( -0.0313368 0.0313368 0.0313368), wk = 0.0030211 k( 129) = ( -0.0235026 0.0235026 0.0235026), wk = 0.0030211 k( 130) = ( -0.0156684 0.0156684 0.0156684), wk = 0.0030211 k( 131) = ( -0.0078342 0.0078342 0.0078342), wk = 0.0030211 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030211 k( 134) = ( 0.0121951 0.0121951 -0.0121951), wk = 0.0030211 k( 135) = ( 0.0243902 0.0243902 -0.0243902), wk = 0.0030211 k( 136) = ( 0.0365854 0.0365854 -0.0365854), wk = 0.0030211 k( 137) = ( 0.0487805 0.0487805 -0.0487805), wk = 0.0030211 k( 138) = ( 0.0609756 0.0609756 -0.0609756), wk = 0.0030211 k( 139) = ( 0.0731707 0.0731707 -0.0731707), wk = 0.0030211 k( 140) = ( 0.0853658 0.0853658 -0.0853658), wk = 0.0030211 k( 141) = ( 0.0975610 0.0975610 -0.0975610), wk = 0.0030211 k( 142) = ( 0.1097561 0.1097561 -0.1097561), wk = 0.0030211 k( 143) = ( 0.1219512 0.1219512 -0.1219512), wk = 0.0030211 k( 144) = ( 0.1341463 0.1341463 -0.1341463), wk = 0.0030211 k( 145) = ( 0.1463415 0.1463415 -0.1463415), wk = 0.0030211 k( 146) = ( 0.1585366 0.1585366 -0.1585366), wk = 0.0030211 k( 147) = ( 0.1707317 0.1707317 -0.1707317), wk = 0.0030211 k( 148) = ( 0.1829268 0.1829268 -0.1829268), wk = 0.0030211 k( 149) = ( 0.1951219 0.1951219 -0.1951219), wk = 0.0030211 k( 150) = ( 0.2073171 0.2073171 -0.2073171), wk = 0.0030211 k( 151) = ( 0.2195122 0.2195122 -0.2195122), wk = 0.0030211 k( 152) = ( 0.2317073 0.2317073 -0.2317073), wk = 0.0030211 k( 153) = ( 0.2439024 0.2439024 -0.2439024), wk = 0.0030211 k( 154) = ( 0.2560976 0.2560976 -0.2560976), wk = 0.0030211 k( 155) = ( 0.2682927 0.2682927 -0.2682927), wk = 0.0030211 k( 156) = ( 0.2804878 0.2804878 -0.2804878), wk = 0.0030211 k( 157) = ( 0.2926829 0.2926829 -0.2926829), wk = 0.0030211 k( 158) = ( 0.3048781 0.3048781 -0.3048780), wk = 0.0030211 k( 159) = ( 0.3170732 0.3170732 -0.3170732), wk = 0.0030211 k( 160) = ( 0.3292683 0.3292683 -0.3292683), wk = 0.0030211 k( 161) = ( 0.3414634 0.3414634 -0.3414634), wk = 0.0030211 k( 162) = ( 0.3536585 0.3536585 -0.3536585), wk = 0.0030211 k( 163) = ( 0.3658537 0.3658537 -0.3658537), wk = 0.0030211 k( 164) = ( 0.3780488 0.3780488 -0.3780488), wk = 0.0030211 k( 165) = ( 0.3902439 0.3902439 -0.3902439), wk = 0.0030211 k( 166) = ( 0.4024390 0.4024390 -0.4024390), wk = 0.0030211 k( 167) = ( 0.4146341 0.4146342 -0.4146342), wk = 0.0030211 k( 168) = ( 0.4268293 0.4268293 -0.4268293), wk = 0.0030211 k( 169) = ( 0.4390244 0.4390244 -0.4390244), wk = 0.0030211 k( 170) = ( 0.4512195 0.4512195 -0.4512195), wk = 0.0030211 k( 171) = ( 0.4634146 0.4634146 -0.4634146), wk = 0.0030211 k( 172) = ( 0.4756098 0.4756098 -0.4756098), wk = 0.0030211 k( 173) = ( 0.4878049 0.4878049 -0.4878049), wk = 0.0030211 k( 174) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030211 k( 175) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030211 k( 176) = ( 0.4922389 0.5077611 -0.4922389), wk = 0.0030211 k( 177) = ( 0.4844778 0.5155222 -0.4844778), wk = 0.0030211 k( 178) = ( 0.4767167 0.5232833 -0.4767167), wk = 0.0030211 k( 179) = ( 0.4689556 0.5310444 -0.4689556), wk = 0.0030211 k( 180) = ( 0.4611945 0.5388055 -0.4611945), wk = 0.0030211 k( 181) = ( 0.4534334 0.5465666 -0.4534334), wk = 0.0030211 k( 182) = ( 0.4456723 0.5543277 -0.4456723), wk = 0.0030211 k( 183) = ( 0.4379112 0.5620888 -0.4379112), wk = 0.0030211 k( 184) = ( 0.4301501 0.5698499 -0.4301501), wk = 0.0030211 k( 185) = ( 0.4223890 0.5776110 -0.4223890), wk = 0.0030211 k( 186) = ( 0.4146279 0.5853721 -0.4146279), wk = 0.0030211 k( 187) = ( 0.4068668 0.5931332 -0.4068668), wk = 0.0030211 k( 188) = ( 0.3991057 0.6008943 -0.3991057), wk = 0.0030211 k( 189) = ( 0.3913446 0.6086554 -0.3913446), wk = 0.0030211 k( 190) = ( 0.3835835 0.6164165 -0.3835835), wk = 0.0030211 k( 191) = ( 0.3758224 0.6241776 -0.3758224), wk = 0.0030211 k( 192) = ( 0.3680613 0.6319387 -0.3680613), wk = 0.0030211 k( 193) = ( 0.3603002 0.6396998 -0.3603002), wk = 0.0030211 k( 194) = ( 0.3525391 0.6474609 -0.3525391), wk = 0.0030211 k( 195) = ( 0.3525391 0.6474609 -0.3525391), wk = 0.0030211 k( 196) = ( 0.3378500 0.6413167 -0.3378500), wk = 0.0030211 k( 197) = ( 0.3231608 0.6351725 -0.3231608), wk = 0.0030211 k( 198) = ( 0.3084717 0.6290283 -0.3084717), wk = 0.0030211 k( 199) = ( 0.2937826 0.6228841 -0.2937826), wk = 0.0030211 k( 200) = ( 0.2790934 0.6167399 -0.2790934), wk = 0.0030211 k( 201) = ( 0.2644043 0.6105957 -0.2644043), wk = 0.0030211 k( 202) = ( 0.2497152 0.6044515 -0.2497152), wk = 0.0030211 k( 203) = ( 0.2350261 0.5983073 -0.2350261), wk = 0.0030211 k( 204) = ( 0.2203369 0.5921631 -0.2203369), wk = 0.0030211 k( 205) = ( 0.2056478 0.5860189 -0.2056478), wk = 0.0030211 k( 206) = ( 0.1909587 0.5798747 -0.1909587), wk = 0.0030211 k( 207) = ( 0.1762695 0.5737305 -0.1762695), wk = 0.0030211 k( 208) = ( 0.1615804 0.5675862 -0.1615804), wk = 0.0030211 k( 209) = ( 0.1468913 0.5614420 -0.1468913), wk = 0.0030211 k( 210) = ( 0.1322022 0.5552978 -0.1322022), wk = 0.0030211 k( 211) = ( 0.1175130 0.5491536 -0.1175130), wk = 0.0030211 k( 212) = ( 0.1028239 0.5430094 -0.1028239), wk = 0.0030211 k( 213) = ( 0.0881348 0.5368652 -0.0881348), wk = 0.0030211 k( 214) = ( 0.0734456 0.5307210 -0.0734456), wk = 0.0030211 k( 215) = ( 0.0587565 0.5245768 -0.0587565), wk = 0.0030211 k( 216) = ( 0.0440674 0.5184326 -0.0440674), wk = 0.0030211 k( 217) = ( 0.0293783 0.5122884 -0.0293783), wk = 0.0030211 k( 218) = ( 0.0146891 0.5061442 -0.0146891), wk = 0.0030211 k( 219) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030211 k( 220) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030211 k( 221) = ( 0.0078125 0.4921875 0.0078125), wk = 0.0030211 k( 222) = ( 0.0156250 0.4843750 0.0156250), wk = 0.0030211 k( 223) = ( 0.0234375 0.4765625 0.0234375), wk = 0.0030211 k( 224) = ( 0.0312500 0.4687500 0.0312500), wk = 0.0030211 k( 225) = ( 0.0390625 0.4609375 0.0390625), wk = 0.0030211 k( 226) = ( 0.0468750 0.4531250 0.0468750), wk = 0.0030211 k( 227) = ( 0.0546875 0.4453125 0.0546875), wk = 0.0030211 k( 228) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0030211 k( 229) = ( 0.0703125 0.4296875 0.0703125), wk = 0.0030211 k( 230) = ( 0.0781250 0.4218750 0.0781250), wk = 0.0030211 k( 231) = ( 0.0859375 0.4140625 0.0859375), wk = 0.0030211 k( 232) = ( 0.0937500 0.4062500 0.0937500), wk = 0.0030211 k( 233) = ( 0.1015625 0.3984375 0.1015625), wk = 0.0030211 k( 234) = ( 0.1093750 0.3906250 0.1093750), wk = 0.0030211 k( 235) = ( 0.1171875 0.3828125 0.1171875), wk = 0.0030211 k( 236) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0030211 k( 237) = ( 0.1328125 0.3671875 0.1328125), wk = 0.0030211 k( 238) = ( 0.1406250 0.3593750 0.1406250), wk = 0.0030211 k( 239) = ( 0.1484375 0.3515625 0.1484375), wk = 0.0030211 k( 240) = ( 0.1562500 0.3437500 0.1562500), wk = 0.0030211 k( 241) = ( 0.1640625 0.3359375 0.1640625), wk = 0.0030211 k( 242) = ( 0.1718750 0.3281250 0.1718750), wk = 0.0030211 k( 243) = ( 0.1796875 0.3203125 0.1796875), wk = 0.0030211 k( 244) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0030211 k( 245) = ( 0.1953125 0.3046875 0.1953125), wk = 0.0030211 k( 246) = ( 0.2031250 0.2968750 0.2031250), wk = 0.0030211 k( 247) = ( 0.2109375 0.2890625 0.2109375), wk = 0.0030211 k( 248) = ( 0.2187500 0.2812500 0.2187500), wk = 0.0030211 k( 249) = ( 0.2265625 0.2734375 0.2265625), wk = 0.0030211 k( 250) = ( 0.2343750 0.2656250 0.2343750), wk = 0.0030211 k( 251) = ( 0.2421875 0.2578125 0.2421875), wk = 0.0030211 k( 252) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030211 k( 253) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030211 k( 254) = ( 0.2589286 0.2589286 0.2337472), wk = 0.0030211 k( 255) = ( 0.2678571 0.2678571 0.2174944), wk = 0.0030211 k( 256) = ( 0.2767857 0.2767857 0.2012416), wk = 0.0030211 k( 257) = ( 0.2857143 0.2857143 0.1849888), wk = 0.0030211 k( 258) = ( 0.2946429 0.2946429 0.1687360), wk = 0.0030211 k( 259) = ( 0.3035714 0.3035714 0.1524832), wk = 0.0030211 k( 260) = ( 0.3125000 0.3125000 0.1362305), wk = 0.0030211 k( 261) = ( 0.3214286 0.3214286 0.1199777), wk = 0.0030211 k( 262) = ( 0.3303571 0.3303571 0.1037249), wk = 0.0030211 k( 263) = ( 0.3392857 0.3392857 0.0874721), wk = 0.0030211 k( 264) = ( 0.3482143 0.3482143 0.0712193), wk = 0.0030211 k( 265) = ( 0.3571429 0.3571429 0.0549665), wk = 0.0030211 k( 266) = ( 0.3660714 0.3660714 0.0387137), wk = 0.0030211 k( 267) = ( 0.3750000 0.3750000 0.0224609), wk = 0.0030211 k( 268) = ( 0.3839286 0.3839286 0.0062081), wk = 0.0030211 k( 269) = ( 0.3928571 0.3928571 -0.0100447), wk = 0.0030211 k( 270) = ( 0.4017857 0.4017857 -0.0262975), wk = 0.0030211 k( 271) = ( 0.4107143 0.4107143 -0.0425503), wk = 0.0030211 k( 272) = ( 0.4196429 0.4196429 -0.0588030), wk = 0.0030211 k( 273) = ( 0.4285714 0.4285714 -0.0750558), wk = 0.0030211 k( 274) = ( 0.4375000 0.4375000 -0.0913086), wk = 0.0030211 k( 275) = ( 0.4464286 0.4464286 -0.1075614), wk = 0.0030211 k( 276) = ( 0.4553571 0.4553571 -0.1238142), wk = 0.0030211 k( 277) = ( 0.4642857 0.4642857 -0.1400670), wk = 0.0030211 k( 278) = ( 0.4732143 0.4732143 -0.1563198), wk = 0.0030211 k( 279) = ( 0.4821429 0.4821429 -0.1725726), wk = 0.0030211 k( 280) = ( 0.4910714 0.4910714 -0.1888254), wk = 0.0030211 k( 281) = ( 0.5000000 0.5000000 -0.2050782), wk = 0.0030211 k( 282) = ( 0.5000000 0.5000000 -0.2050782), wk = 0.0030211 k( 283) = ( 0.5000000 0.5000000 -0.2160012), wk = 0.0030211 k( 284) = ( 0.5000000 0.5000000 -0.2269242), wk = 0.0030211 k( 285) = ( 0.5000000 0.5000000 -0.2378473), wk = 0.0030211 k( 286) = ( 0.5000000 0.5000000 -0.2487703), wk = 0.0030211 k( 287) = ( 0.5000000 0.5000000 -0.2596933), wk = 0.0030211 k( 288) = ( 0.5000000 0.5000000 -0.2706164), wk = 0.0030211 k( 289) = ( 0.5000000 0.5000000 -0.2815394), wk = 0.0030211 k( 290) = ( 0.5000000 0.5000000 -0.2924624), wk = 0.0030211 k( 291) = ( 0.5000000 0.5000000 -0.3033854), wk = 0.0030211 k( 292) = ( 0.5000000 0.5000000 -0.3143085), wk = 0.0030211 k( 293) = ( 0.5000000 0.5000000 -0.3252315), wk = 0.0030211 k( 294) = ( 0.5000000 0.5000000 -0.3361545), wk = 0.0030211 k( 295) = ( 0.5000000 0.5000000 -0.3470776), wk = 0.0030211 k( 296) = ( 0.5000000 0.5000000 -0.3580006), wk = 0.0030211 k( 297) = ( 0.5000000 0.5000000 -0.3689236), wk = 0.0030211 k( 298) = ( 0.5000000 0.5000000 -0.3798467), wk = 0.0030211 k( 299) = ( 0.5000000 0.5000000 -0.3907697), wk = 0.0030211 k( 300) = ( 0.5000000 0.5000000 -0.4016927), wk = 0.0030211 k( 301) = ( 0.5000000 0.5000000 -0.4126158), wk = 0.0030211 k( 302) = ( 0.5000000 0.5000000 -0.4235388), wk = 0.0030211 k( 303) = ( 0.5000000 0.5000000 -0.4344618), wk = 0.0030211 k( 304) = ( 0.5000000 0.5000000 -0.4453849), wk = 0.0030211 k( 305) = ( 0.5000000 0.5000000 -0.4563079), wk = 0.0030211 k( 306) = ( 0.5000000 0.5000000 -0.4672309), wk = 0.0030211 k( 307) = ( 0.5000000 0.5000000 -0.4781539), wk = 0.0030211 k( 308) = ( 0.5000000 0.5000000 -0.4890770), wk = 0.0030211 k( 309) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030211 k( 310) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030211 k( 311) = ( 0.0119048 0.0119048 0.4880952), wk = 0.0030211 k( 312) = ( 0.0238095 0.0238095 0.4761905), wk = 0.0030211 k( 313) = ( 0.0357143 0.0357143 0.4642857), wk = 0.0030211 k( 314) = ( 0.0476191 0.0476191 0.4523809), wk = 0.0030211 k( 315) = ( 0.0595238 0.0595238 0.4404762), wk = 0.0030211 k( 316) = ( 0.0714286 0.0714286 0.4285714), wk = 0.0030211 k( 317) = ( 0.0833333 0.0833333 0.4166667), wk = 0.0030211 k( 318) = ( 0.0952381 0.0952381 0.4047619), wk = 0.0030211 k( 319) = ( 0.1071429 0.1071429 0.3928571), wk = 0.0030211 k( 320) = ( 0.1190476 0.1190476 0.3809524), wk = 0.0030211 k( 321) = ( 0.1309524 0.1309524 0.3690476), wk = 0.0030211 k( 322) = ( 0.1428571 0.1428571 0.3571429), wk = 0.0030211 k( 323) = ( 0.1547619 0.1547619 0.3452381), wk = 0.0030211 k( 324) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0030211 k( 325) = ( 0.1785714 0.1785714 0.3214286), wk = 0.0030211 k( 326) = ( 0.1904762 0.1904762 0.3095238), wk = 0.0030211 k( 327) = ( 0.2023810 0.2023809 0.2976190), wk = 0.0030211 k( 328) = ( 0.2142857 0.2142857 0.2857143), wk = 0.0030211 k( 329) = ( 0.2261905 0.2261905 0.2738095), wk = 0.0030211 k( 330) = ( 0.2380952 0.2380952 0.2619048), wk = 0.0030211 k( 331) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030211 Dense grid: 65459 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27823 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 40) NL pseudopotentials 0.16 Mb ( 95, 112) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1818) G-vector shells 0.01 Mb ( 830) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 190, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbBH4.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 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.7 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.7 secs Computing kpt #: 6 total cpu time spent up to now is 5.2 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.6 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.5 secs Computing kpt #: 12 total cpu time spent up to now is 7.9 secs Computing kpt #: 13 total cpu time spent up to now is 8.4 secs Computing kpt #: 14 total cpu time spent up to now is 8.9 secs Computing kpt #: 15 total cpu time spent up to now is 9.4 secs Computing kpt #: 16 total cpu time spent up to now is 9.9 secs Computing kpt #: 17 total cpu time spent up to now is 10.4 secs Computing kpt #: 18 total cpu time spent up to now is 10.9 secs Computing kpt #: 19 total cpu time spent up to now is 11.4 secs Computing kpt #: 20 total cpu time spent up to now is 11.8 secs Computing kpt #: 21 total cpu time spent up to now is 12.3 secs Computing kpt #: 22 total cpu time spent up to now is 12.7 secs Computing kpt #: 23 total cpu time spent up to now is 13.1 secs Computing kpt #: 24 total cpu time spent up to now is 13.6 secs Computing kpt #: 25 total cpu time spent up to now is 14.0 secs Computing kpt #: 26 total cpu time spent up to now is 14.5 secs Computing kpt #: 27 total cpu time spent up to now is 15.0 secs Computing kpt #: 28 total cpu time spent up to now is 15.5 secs Computing kpt #: 29 total cpu time spent up to now is 16.0 secs Computing kpt #: 30 total cpu time spent up to now is 16.5 secs Computing kpt #: 31 total cpu time spent up to now is 17.0 secs Computing kpt #: 32 total cpu time spent up to now is 17.4 secs Computing kpt #: 33 total cpu time spent up to now is 18.0 secs Computing kpt #: 34 total cpu time spent up to now is 18.5 secs Computing kpt #: 35 total cpu time spent up to now is 19.0 secs Computing kpt #: 36 total cpu time spent up to now is 19.6 secs Computing kpt #: 37 total cpu time spent up to now is 20.1 secs Computing kpt #: 38 total cpu time spent up to now is 20.6 secs Computing kpt #: 39 total cpu time spent up to now is 21.1 secs Computing kpt #: 40 total cpu time spent up to now is 21.6 secs Computing kpt #: 41 total cpu time spent up to now is 22.2 secs Computing kpt #: 42 total cpu time spent up to now is 22.7 secs Computing kpt #: 43 total cpu time spent up to now is 23.2 secs Computing kpt #: 44 total cpu time spent up to now is 23.8 secs Computing kpt #: 45 total cpu time spent up to now is 24.3 secs Computing kpt #: 46 total cpu time spent up to now is 24.8 secs Computing kpt #: 47 total cpu time spent up to now is 25.3 secs Computing kpt #: 48 total cpu time spent up to now is 26.0 secs Computing kpt #: 49 total cpu time spent up to now is 26.6 secs Computing kpt #: 50 total cpu time spent up to now is 27.3 secs Computing kpt #: 51 total cpu time spent up to now is 27.9 secs Computing kpt #: 52 total cpu time spent up to now is 28.6 secs Computing kpt #: 53 total cpu time spent up to now is 29.2 secs Computing kpt #: 54 total cpu time spent up to now is 29.7 secs Computing kpt #: 55 total cpu time spent up to now is 30.2 secs Computing kpt #: 56 total cpu time spent up to now is 30.7 secs Computing kpt #: 57 total cpu time spent up to now is 31.2 secs Computing kpt #: 58 total cpu time spent up to now is 31.7 secs Computing kpt #: 59 total cpu time spent up to now is 32.2 secs Computing kpt #: 60 total cpu time spent up to now is 32.7 secs Computing kpt #: 61 total cpu time spent up to now is 33.2 secs Computing kpt #: 62 total cpu time spent up to now is 33.7 secs Computing kpt #: 63 total cpu time spent up to now is 34.2 secs Computing kpt #: 64 total cpu time spent up to now is 34.7 secs Computing kpt #: 65 total cpu time spent up to now is 35.2 secs Computing kpt #: 66 total cpu time spent up to now is 35.8 secs Computing kpt #: 67 total cpu time spent up to now is 36.2 secs Computing kpt #: 68 total cpu time spent up to now is 36.7 secs Computing kpt #: 69 total cpu time spent up to now is 37.2 secs Computing kpt #: 70 total cpu time spent up to now is 37.7 secs Computing kpt #: 71 total cpu time spent up to now is 38.2 secs Computing kpt #: 72 total cpu time spent up to now is 38.6 secs Computing kpt #: 73 total cpu time spent up to now is 39.1 secs Computing kpt #: 74 total cpu time spent up to now is 39.6 secs Computing kpt #: 75 total cpu time spent up to now is 40.2 secs Computing kpt #: 76 total cpu time spent up to now is 40.6 secs Computing kpt #: 77 total cpu time spent up to now is 41.1 secs Computing kpt #: 78 total cpu time spent up to now is 41.6 secs Computing kpt #: 79 total cpu time spent up to now is 42.1 secs Computing kpt #: 80 total cpu time spent up to now is 42.5 secs Computing kpt #: 81 total cpu time spent up to now is 43.0 secs Computing kpt #: 82 total cpu time spent up to now is 43.4 secs Computing kpt #: 83 total cpu time spent up to now is 43.9 secs Computing kpt #: 84 total cpu time spent up to now is 44.4 secs Computing kpt #: 85 total cpu time spent up to now is 45.0 secs Computing kpt #: 86 total cpu time spent up to now is 45.4 secs Computing kpt #: 87 total cpu time spent up to now is 45.9 secs Computing kpt #: 88 total cpu time spent up to now is 46.3 secs Computing kpt #: 89 total cpu time spent up to now is 46.8 secs Computing kpt #: 90 total cpu time spent up to now is 47.2 secs Computing kpt #: 91 total cpu time spent up to now is 47.7 secs Computing kpt #: 92 total cpu time spent up to now is 48.2 secs Computing kpt #: 93 total cpu time spent up to now is 48.7 secs Computing kpt #: 94 total cpu time spent up to now is 49.2 secs Computing kpt #: 95 total cpu time spent up to now is 49.7 secs Computing kpt #: 96 total cpu time spent up to now is 50.2 secs Computing kpt #: 97 total cpu time spent up to now is 50.7 secs Computing kpt #: 98 total cpu time spent up to now is 51.2 secs Computing kpt #: 99 total cpu time spent up to now is 51.6 secs Computing kpt #: 100 total cpu time spent up to now is 52.0 secs Computing kpt #: 101 total cpu time spent up to now is 52.6 secs Computing kpt #: 102 total cpu time spent up to now is 53.1 secs Computing kpt #: 103 total cpu time spent up to now is 53.5 secs Computing kpt #: 104 total cpu time spent up to now is 54.0 secs Computing kpt #: 105 total cpu time spent up to now is 54.4 secs Computing kpt #: 106 total cpu time spent up to now is 54.8 secs Computing kpt #: 107 total cpu time spent up to now is 55.3 secs Computing kpt #: 108 total cpu time spent up to now is 55.7 secs Computing kpt #: 109 total cpu time spent up to now is 56.2 secs Computing kpt #: 110 total cpu time spent up to now is 56.6 secs Computing kpt #: 111 total cpu time spent up to now is 57.0 secs Computing kpt #: 112 total cpu time spent up to now is 57.4 secs Computing kpt #: 113 total cpu time spent up to now is 57.8 secs Computing kpt #: 114 total cpu time spent up to now is 58.3 secs Computing kpt #: 115 total cpu time spent up to now is 58.7 secs Computing kpt #: 116 total cpu time spent up to now is 59.2 secs Computing kpt #: 117 total cpu time spent up to now is 59.6 secs Computing kpt #: 118 total cpu time spent up to now is 60.0 secs Computing kpt #: 119 total cpu time spent up to now is 60.6 secs Computing kpt #: 120 total cpu time spent up to now is 61.0 secs Computing kpt #: 121 total cpu time spent up to now is 61.6 secs Computing kpt #: 122 total cpu time spent up to now is 62.0 secs Computing kpt #: 123 total cpu time spent up to now is 62.4 secs Computing kpt #: 124 total cpu time spent up to now is 62.8 secs Computing kpt #: 125 total cpu time spent up to now is 63.3 secs Computing kpt #: 126 total cpu time spent up to now is 63.8 secs Computing kpt #: 127 total cpu time spent up to now is 64.2 secs Computing kpt #: 128 total cpu time spent up to now is 64.7 secs Computing kpt #: 129 total cpu time spent up to now is 65.2 secs Computing kpt #: 130 total cpu time spent up to now is 65.6 secs Computing kpt #: 131 total cpu time spent up to now is 66.2 secs Computing kpt #: 132 total cpu time spent up to now is 66.7 secs Computing kpt #: 133 total cpu time spent up to now is 67.2 secs Computing kpt #: 134 total cpu time spent up to now is 67.6 secs Computing kpt #: 135 total cpu time spent up to now is 68.2 secs Computing kpt #: 136 total cpu time spent up to now is 68.6 secs Computing kpt #: 137 total cpu time spent up to now is 69.1 secs Computing kpt #: 138 total cpu time spent up to now is 69.6 secs Computing kpt #: 139 total cpu time spent up to now is 70.1 secs Computing kpt #: 140 total cpu time spent up to now is 70.5 secs Computing kpt #: 141 total cpu time spent up to now is 71.0 secs Computing kpt #: 142 total cpu time spent up to now is 71.5 secs Computing kpt #: 143 total cpu time spent up to now is 72.0 secs Computing kpt #: 144 total cpu time spent up to now is 72.5 secs Computing kpt #: 145 total cpu time spent up to now is 73.0 secs Computing kpt #: 146 total cpu time spent up to now is 73.4 secs Computing kpt #: 147 total cpu time spent up to now is 73.8 secs Computing kpt #: 148 total cpu time spent up to now is 74.4 secs Computing kpt #: 149 total cpu time spent up to now is 74.9 secs Computing kpt #: 150 total cpu time spent up to now is 75.4 secs Computing kpt #: 151 total cpu time spent up to now is 75.9 secs Computing kpt #: 152 total cpu time spent up to now is 76.4 secs Computing kpt #: 153 total cpu time spent up to now is 76.9 secs Computing kpt #: 154 total cpu time spent up to now is 77.4 secs Computing kpt #: 155 total cpu time spent up to now is 77.8 secs Computing kpt #: 156 total cpu time spent up to now is 78.3 secs Computing kpt #: 157 total cpu time spent up to now is 78.8 secs Computing kpt #: 158 total cpu time spent up to now is 79.2 secs Computing kpt #: 159 total cpu time spent up to now is 79.7 secs Computing kpt #: 160 total cpu time spent up to now is 80.3 secs Computing kpt #: 161 total cpu time spent up to now is 80.8 secs Computing kpt #: 162 total cpu time spent up to now is 81.2 secs Computing kpt #: 163 total cpu time spent up to now is 81.6 secs Computing kpt #: 164 total cpu time spent up to now is 82.0 secs Computing kpt #: 165 total cpu time spent up to now is 82.4 secs Computing kpt #: 166 total cpu time spent up to now is 82.8 secs Computing kpt #: 167 total cpu time spent up to now is 83.3 secs Computing kpt #: 168 total cpu time spent up to now is 83.7 secs Computing kpt #: 169 total cpu time spent up to now is 84.2 secs Computing kpt #: 170 total cpu time spent up to now is 84.7 secs Computing kpt #: 171 total cpu time spent up to now is 85.2 secs Computing kpt #: 172 total cpu time spent up to now is 85.7 secs Computing kpt #: 173 total cpu time spent up to now is 86.2 secs Computing kpt #: 174 total cpu time spent up to now is 86.6 secs Computing kpt #: 175 total cpu time spent up to now is 87.1 secs Computing kpt #: 176 total cpu time spent up to now is 87.6 secs Computing kpt #: 177 total cpu time spent up to now is 88.1 secs Computing kpt #: 178 total cpu time spent up to now is 88.6 secs Computing kpt #: 179 total cpu time spent up to now is 89.1 secs Computing kpt #: 180 total cpu time spent up to now is 89.6 secs Computing kpt #: 181 total cpu time spent up to now is 90.1 secs Computing kpt #: 182 total cpu time spent up to now is 90.6 secs Computing kpt #: 183 total cpu time spent up to now is 91.1 secs Computing kpt #: 184 total cpu time spent up to now is 91.6 secs Computing kpt #: 185 total cpu time spent up to now is 92.1 secs Computing kpt #: 186 total cpu time spent up to now is 92.6 secs Computing kpt #: 187 total cpu time spent up to now is 93.1 secs Computing kpt #: 188 total cpu time spent up to now is 93.6 secs Computing kpt #: 189 total cpu time spent up to now is 94.0 secs Computing kpt #: 190 total cpu time spent up to now is 94.6 secs Computing kpt #: 191 total cpu time spent up to now is 95.1 secs Computing kpt #: 192 total cpu time spent up to now is 95.6 secs Computing kpt #: 193 total cpu time spent up to now is 96.0 secs Computing kpt #: 194 total cpu time spent up to now is 96.6 secs Computing kpt #: 195 total cpu time spent up to now is 97.0 secs Computing kpt #: 196 total cpu time spent up to now is 97.6 secs Computing kpt #: 197 total cpu time spent up to now is 98.0 secs Computing kpt #: 198 total cpu time spent up to now is 98.5 secs Computing kpt #: 199 total cpu time spent up to now is 99.0 secs Computing kpt #: 200 total cpu time spent up to now is 99.5 secs Computing kpt #: 201 total cpu time spent up to now is 100.0 secs Computing kpt #: 202 total cpu time spent up to now is 100.6 secs Computing kpt #: 203 total cpu time spent up to now is 101.0 secs Computing kpt #: 204 total cpu time spent up to now is 101.5 secs Computing kpt #: 205 total cpu time spent up to now is 102.0 secs Computing kpt #: 206 total cpu time spent up to now is 102.5 secs Computing kpt #: 207 total cpu time spent up to now is 103.0 secs Computing kpt #: 208 total cpu time spent up to now is 103.5 secs Computing kpt #: 209 total cpu time spent up to now is 104.1 secs Computing kpt #: 210 total cpu time spent up to now is 104.6 secs Computing kpt #: 211 total cpu time spent up to now is 105.1 secs Computing kpt #: 212 total cpu time spent up to now is 105.7 secs Computing kpt #: 213 total cpu time spent up to now is 106.2 secs Computing kpt #: 214 total cpu time spent up to now is 106.7 secs Computing kpt #: 215 total cpu time spent up to now is 107.3 secs Computing kpt #: 216 total cpu time spent up to now is 107.8 secs Computing kpt #: 217 total cpu time spent up to now is 108.2 secs Computing kpt #: 218 total cpu time spent up to now is 108.6 secs Computing kpt #: 219 total cpu time spent up to now is 109.1 secs Computing kpt #: 220 total cpu time spent up to now is 109.6 secs Computing kpt #: 221 total cpu time spent up to now is 110.0 secs Computing kpt #: 222 total cpu time spent up to now is 110.5 secs Computing kpt #: 223 total cpu time spent up to now is 110.9 secs Computing kpt #: 224 total cpu time spent up to now is 111.4 secs Computing kpt #: 225 total cpu time spent up to now is 111.8 secs Computing kpt #: 226 total cpu time spent up to now is 112.3 secs Computing kpt #: 227 total cpu time spent up to now is 112.8 secs Computing kpt #: 228 total cpu time spent up to now is 113.2 secs Computing kpt #: 229 total cpu time spent up to now is 113.7 secs Computing kpt #: 230 total cpu time spent up to now is 114.3 secs Computing kpt #: 231 total cpu time spent up to now is 114.8 secs Computing kpt #: 232 total cpu time spent up to now is 115.3 secs Computing kpt #: 233 total cpu time spent up to now is 115.8 secs Computing kpt #: 234 total cpu time spent up to now is 116.3 secs Computing kpt #: 235 total cpu time spent up to now is 116.8 secs Computing kpt #: 236 total cpu time spent up to now is 117.3 secs Computing kpt #: 237 total cpu time spent up to now is 117.9 secs Computing kpt #: 238 total cpu time spent up to now is 118.4 secs Computing kpt #: 239 total cpu time spent up to now is 118.9 secs Computing kpt #: 240 total cpu time spent up to now is 119.4 secs Computing kpt #: 241 total cpu time spent up to now is 119.9 secs Computing kpt #: 242 total cpu time spent up to now is 120.4 secs Computing kpt #: 243 total cpu time spent up to now is 120.9 secs Computing kpt #: 244 total cpu time spent up to now is 121.4 secs Computing kpt #: 245 total cpu time spent up to now is 121.9 secs Computing kpt #: 246 total cpu time spent up to now is 122.4 secs Computing kpt #: 247 total cpu time spent up to now is 122.9 secs Computing kpt #: 248 total cpu time spent up to now is 123.4 secs Computing kpt #: 249 total cpu time spent up to now is 123.9 secs Computing kpt #: 250 total cpu time spent up to now is 124.4 secs Computing kpt #: 251 total cpu time spent up to now is 124.8 secs Computing kpt #: 252 total cpu time spent up to now is 125.3 secs Computing kpt #: 253 total cpu time spent up to now is 125.8 secs Computing kpt #: 254 total cpu time spent up to now is 126.2 secs Computing kpt #: 255 total cpu time spent up to now is 126.7 secs Computing kpt #: 256 total cpu time spent up to now is 127.2 secs Computing kpt #: 257 total cpu time spent up to now is 127.7 secs Computing kpt #: 258 total cpu time spent up to now is 128.3 secs Computing kpt #: 259 total cpu time spent up to now is 129.1 secs Computing kpt #: 260 total cpu time spent up to now is 129.8 secs Computing kpt #: 261 total cpu time spent up to now is 130.4 secs Computing kpt #: 262 total cpu time spent up to now is 131.0 secs Computing kpt #: 263 total cpu time spent up to now is 131.6 secs Computing kpt #: 264 total cpu time spent up to now is 132.1 secs Computing kpt #: 265 total cpu time spent up to now is 132.7 secs Computing kpt #: 266 total cpu time spent up to now is 133.4 secs Computing kpt #: 267 total cpu time spent up to now is 133.9 secs Computing kpt #: 268 total cpu time spent up to now is 134.5 secs Computing kpt #: 269 total cpu time spent up to now is 135.1 secs Computing kpt #: 270 total cpu time spent up to now is 135.7 secs Computing kpt #: 271 total cpu time spent up to now is 136.2 secs Computing kpt #: 272 total cpu time spent up to now is 136.8 secs Computing kpt #: 273 total cpu time spent up to now is 137.3 secs Computing kpt #: 274 total cpu time spent up to now is 137.8 secs Computing kpt #: 275 total cpu time spent up to now is 138.3 secs Computing kpt #: 276 total cpu time spent up to now is 138.8 secs Computing kpt #: 277 total cpu time spent up to now is 139.4 secs Computing kpt #: 278 total cpu time spent up to now is 139.8 secs Computing kpt #: 279 total cpu time spent up to now is 140.3 secs Computing kpt #: 280 total cpu time spent up to now is 140.8 secs Computing kpt #: 281 total cpu time spent up to now is 141.2 secs Computing kpt #: 282 total cpu time spent up to now is 141.7 secs Computing kpt #: 283 total cpu time spent up to now is 142.3 secs Computing kpt #: 284 total cpu time spent up to now is 142.7 secs Computing kpt #: 285 total cpu time spent up to now is 143.2 secs Computing kpt #: 286 total cpu time spent up to now is 143.7 secs Computing kpt #: 287 total cpu time spent up to now is 144.1 secs Computing kpt #: 288 total cpu time spent up to now is 144.6 secs Computing kpt #: 289 total cpu time spent up to now is 145.1 secs Computing kpt #: 290 total cpu time spent up to now is 145.6 secs Computing kpt #: 291 total cpu time spent up to now is 146.1 secs Computing kpt #: 292 total cpu time spent up to now is 146.6 secs Computing kpt #: 293 total cpu time spent up to now is 147.2 secs Computing kpt #: 294 total cpu time spent up to now is 147.7 secs Computing kpt #: 295 total cpu time spent up to now is 148.2 secs Computing kpt #: 296 total cpu time spent up to now is 148.7 secs Computing kpt #: 297 total cpu time spent up to now is 149.2 secs Computing kpt #: 298 total cpu time spent up to now is 149.7 secs Computing kpt #: 299 total cpu time spent up to now is 150.2 secs Computing kpt #: 300 total cpu time spent up to now is 150.7 secs Computing kpt #: 301 total cpu time spent up to now is 151.2 secs Computing kpt #: 302 total cpu time spent up to now is 151.7 secs Computing kpt #: 303 total cpu time spent up to now is 152.2 secs Computing kpt #: 304 total cpu time spent up to now is 152.7 secs Computing kpt #: 305 total cpu time spent up to now is 153.2 secs Computing kpt #: 306 total cpu time spent up to now is 153.6 secs Computing kpt #: 307 total cpu time spent up to now is 154.1 secs Computing kpt #: 308 total cpu time spent up to now is 154.6 secs Computing kpt #: 309 total cpu time spent up to now is 155.1 secs Computing kpt #: 310 total cpu time spent up to now is 155.6 secs Computing kpt #: 311 total cpu time spent up to now is 156.1 secs Computing kpt #: 312 total cpu time spent up to now is 156.7 secs Computing kpt #: 313 total cpu time spent up to now is 157.2 secs Computing kpt #: 314 total cpu time spent up to now is 157.7 secs Computing kpt #: 315 total cpu time spent up to now is 158.2 secs Computing kpt #: 316 total cpu time spent up to now is 158.7 secs Computing kpt #: 317 total cpu time spent up to now is 159.3 secs Computing kpt #: 318 total cpu time spent up to now is 159.8 secs Computing kpt #: 319 total cpu time spent up to now is 160.4 secs Computing kpt #: 320 total cpu time spent up to now is 160.9 secs Computing kpt #: 321 total cpu time spent up to now is 161.5 secs Computing kpt #: 322 total cpu time spent up to now is 162.1 secs Computing kpt #: 323 total cpu time spent up to now is 162.9 secs Computing kpt #: 324 total cpu time spent up to now is 163.6 secs Computing kpt #: 325 total cpu time spent up to now is 164.1 secs Computing kpt #: 326 total cpu time spent up to now is 164.7 secs Computing kpt #: 327 total cpu time spent up to now is 165.2 secs Computing kpt #: 328 total cpu time spent up to now is 165.7 secs Computing kpt #: 329 total cpu time spent up to now is 166.2 secs Computing kpt #: 330 total cpu time spent up to now is 166.7 secs Computing kpt #: 331 total cpu time spent up to now is 167.2 secs ethr = 3.13E-08, avg # of iterations = 23.2 total cpu time spent up to now is 167.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3423 PWs) bands (ev): -20.5900 -20.5900 -20.3053 -20.3053 -5.7106 -5.7106 -5.1325 -5.1325 -5.0181 -5.0181 -4.7379 -4.7379 -4.3252 -4.3252 -4.2464 -4.2464 -4.1089 -4.1089 -2.3654 -2.3654 0.8316 0.8316 0.8494 0.8494 1.6969 1.6969 2.3290 2.3290 3.7153 3.7153 3.7504 3.7504 9.4581 9.4581 9.5067 9.5067 12.5764 12.5764 13.2415 13.2415 k = 0.0000 0.0000 0.0166 ( 3423 PWs) bands (ev): -20.5898 -20.5898 -20.3054 -20.3054 -5.7133 -5.7075 -5.1382 -5.1289 -5.0190 -5.0169 -4.7407 -4.7364 -4.3402 -4.3325 -4.2511 -4.2413 -4.1000 -4.0925 -2.3672 -2.3672 0.8318 0.8357 0.8517 0.8518 1.6983 1.6983 2.3259 2.3310 3.7125 3.7142 3.7485 3.7486 9.4602 9.4603 9.5101 9.5107 12.5781 12.5788 13.2363 13.2370 k = 0.0000 0.0000 0.0331 ( 3429 PWs) bands (ev): -20.5894 -20.5894 -20.3058 -20.3058 -5.7156 -5.7041 -5.1460 -5.1274 -5.0196 -5.0153 -4.7446 -4.7362 -4.3697 -4.3591 -4.2516 -4.2395 -4.0701 -4.0581 -2.3725 -2.3725 0.8348 0.8435 0.8590 0.8600 1.7024 1.7025 2.3216 2.3317 3.7051 3.7087 3.7437 3.7441 9.4662 9.4663 9.5214 9.5226 12.5837 12.5851 13.2213 13.2231 k = 0.0000 0.0000 0.0497 ( 3437 PWs) bands (ev): -20.5887 -20.5887 -20.3065 -20.3065 -5.7175 -5.7004 -5.1560 -5.1283 -5.0200 -5.0132 -4.7496 -4.7375 -4.4055 -4.3945 -4.2499 -4.2389 -4.0286 -4.0138 -2.3813 -2.3813 0.8395 0.8531 0.8732 0.8752 1.7093 1.7094 2.3160 2.3311 3.6914 3.6971 3.7377 3.7386 9.4750 9.4750 9.5416 9.5435 12.5931 12.5953 13.1965 13.1997 k = 0.0000 0.0000 0.0662 ( 3445 PWs) bands (ev): -20.5876 -20.5876 -20.3074 -20.3074 -5.7191 -5.6965 -5.1685 -5.1319 -5.0201 -5.0104 -4.7554 -4.7404 -4.4429 -4.4326 -4.2476 -4.2383 -3.9814 -3.9644 -2.3932 -2.3932 0.8457 0.8632 0.8952 0.8975 1.7190 1.7190 2.3092 2.3292 3.6705 3.6780 3.7322 3.7333 9.4858 9.4859 9.5711 9.5738 12.6060 12.6092 13.1614 13.1671 k = 0.0000 0.0000 0.0828 ( 3449 PWs) bands (ev): -20.5863 -20.5863 -20.3086 -20.3086 -5.7204 -5.6926 -5.1838 -5.1387 -5.0200 -5.0069 -4.7619 -4.7450 -4.4788 -4.4704 -4.2451 -4.2372 -3.9310 -3.9119 -2.4083 -2.4083 0.8534 0.8745 0.9243 0.9265 1.7314 1.7314 2.3010 2.3259 3.6425 3.6516 3.7272 3.7283 9.4984 9.4987 9.6101 9.6136 12.6220 12.6265 13.1158 13.1248 k = 0.0000 0.0000 0.0993 ( 3459 PWs) bands (ev): -20.5847 -20.5847 -20.3100 -20.3100 -5.7214 -5.6887 -5.2021 -5.1493 -5.0196 -5.0024 -4.7691 -4.7513 -4.5112 -4.5066 -4.2423 -4.2356 -3.8787 -3.8578 -2.4263 -2.4262 0.8628 0.8874 0.9597 0.9617 1.7464 1.7464 2.2915 2.3211 3.6081 3.6187 3.7223 3.7232 9.5130 9.5134 9.6583 9.6626 12.6403 12.6466 13.0591 13.0729 k = 0.0000 0.0000 0.1159 ( 3459 PWs) bands (ev): -20.5829 -20.5829 -20.3117 -20.3117 -5.7223 -5.6850 -5.2239 -5.1642 -5.0189 -4.9967 -4.7767 -4.7592 -4.5405 -4.5389 -4.2393 -4.2336 -3.8253 -3.8025 -2.4468 -2.4468 0.8739 0.9019 1.0008 1.0027 1.7641 1.7641 2.2805 2.3148 3.5680 3.5800 3.7172 3.7179 9.5297 9.5301 9.7154 9.7204 12.6595 12.6689 12.9916 13.0118 k = 0.0000 0.0000 0.1324 ( 3471 PWs) bands (ev): -20.5807 -20.5807 -20.3136 -20.3136 -5.7230 -5.6816 -5.2491 -5.1841 -5.0179 -4.9897 -4.7846 -4.7682 -4.5715 -4.5614 -4.2361 -4.2310 -3.7711 -3.7465 -2.4697 -2.4696 0.8868 0.9181 1.0474 1.0492 1.7844 1.7844 2.2679 2.3068 3.5228 3.5362 3.7116 3.7122 9.5485 9.5490 9.7809 9.7866 12.6767 12.6915 12.9151 12.9444 k = 0.0000 0.0000 0.1490 ( 3467 PWs) bands (ev): -20.5783 -20.5783 -20.3157 -20.3157 -5.7238 -5.6787 -5.2780 -5.2092 -5.0169 -4.9813 -4.7927 -4.7774 -4.5994 -4.5784 -4.2326 -4.2281 -3.7162 -3.6900 -2.4946 -2.4945 0.9013 0.9358 1.0988 1.1005 1.8072 1.8072 2.2537 2.2969 3.4731 3.4880 3.7056 3.7061 9.5695 9.5700 9.8546 9.8609 12.6830 12.7076 12.8369 12.8797 k = 0.0000 0.0000 0.1655 ( 3471 PWs) bands (ev): -20.5757 -20.5757 -20.3180 -20.3180 -5.7248 -5.6764 -5.3105 -5.2395 -5.0158 -4.9713 -4.8008 -4.7861 -4.6241 -4.5903 -4.2289 -4.2248 -3.6609 -3.6332 -2.5213 -2.5211 0.9174 0.9550 1.1548 1.1565 1.8325 1.8326 2.2376 2.2850 3.4195 3.4358 3.6990 3.6994 9.5926 9.5931 9.9360 9.9430 12.6565 12.6802 12.7945 12.8403 k = 0.0000 0.0000 0.1821 ( 3483 PWs) bands (ev): -20.5729 -20.5729 -20.3205 -20.3205 -5.7259 -5.6749 -5.3463 -5.2747 -5.0149 -4.9597 -4.8090 -4.7934 -4.6454 -4.5978 -4.2249 -4.2212 -3.6052 -3.5761 -2.5494 -2.5492 0.9350 0.9756 1.2148 1.2164 1.8603 1.8604 2.2194 2.2708 3.3626 3.3803 3.6919 3.6921 9.6178 9.6183 10.0250 10.0326 12.5847 12.5911 12.8069 12.8394 k = 0.0000 0.0000 0.1986 ( 3475 PWs) bands (ev): -20.5698 -20.5698 -20.3233 -20.3233 -5.7273 -5.6743 -5.3852 -5.3143 -5.0144 -4.9465 -4.8172 -4.7990 -4.6634 -4.6014 -4.2207 -4.2173 -3.5492 -3.5188 -2.5786 -2.5784 0.9540 0.9975 1.2785 1.2801 1.8906 1.8907 2.1990 2.2541 3.3033 3.3223 3.6844 3.6845 9.6452 9.6455 10.1210 10.1293 12.4819 12.4867 12.8329 12.8585 k = 0.0000 0.0000 0.2152 ( 3471 PWs) bands (ev): -20.5665 -20.5665 -20.3262 -20.3262 -5.7290 -5.6747 -5.4266 -5.3575 -5.0143 -4.9319 -4.8255 -4.8025 -4.6780 -4.6016 -4.2164 -4.2130 -3.4931 -3.4615 -2.6087 -2.6084 0.9743 1.0206 1.3452 1.3468 1.9234 1.9235 2.1762 2.2346 3.2420 3.2623 3.6763 3.6763 9.6746 9.6748 10.2239 10.2327 12.3642 12.3759 12.8608 12.8846 k = 0.0000 0.0000 0.2317 ( 3473 PWs) bands (ev): -20.5630 -20.5630 -20.3292 -20.3292 -5.7312 -5.6762 -5.4702 -5.4037 -5.0148 -4.9166 -4.8333 -4.8041 -4.6892 -4.5987 -4.2118 -4.2085 -3.4367 -3.4040 -2.6395 -2.6390 0.9958 1.0446 1.4144 1.4160 1.9586 1.9587 2.1505 2.2120 3.1797 3.2011 3.6677 3.6677 9.7060 9.7061 10.3331 10.3426 12.2410 12.2576 12.8856 12.9129 k = 0.0000 0.0000 0.2483 ( 3459 PWs) bands (ev): -20.5594 -20.5594 -20.3324 -20.3324 -5.7339 -5.6789 -5.5154 -5.4521 -5.0162 -4.9025 -4.8392 -4.8040 -4.6971 -4.5929 -4.2071 -4.2038 -3.3801 -3.3464 -2.6705 -2.6699 1.0183 1.0695 1.4856 1.4873 1.9965 1.9967 2.1219 2.1860 3.1171 3.1394 3.6586 3.6587 9.7394 9.7394 10.4484 10.4584 12.1137 12.1341 12.8915 12.9021 k = 0.0000 0.0000 0.2648 ( 3455 PWs) bands (ev): -20.5556 -20.5556 -20.3357 -20.3357 -5.7371 -5.6829 -5.5616 -5.5021 -5.0185 -4.8937 -4.8391 -4.8022 -4.7018 -4.5843 -4.2022 -4.1989 -3.3235 -3.2888 -2.7017 -2.7009 1.0417 1.0951 1.5581 1.5599 2.0371 2.0373 2.0900 2.1561 3.0549 3.0778 3.6492 3.6493 9.7745 9.7747 10.5693 10.5799 11.9836 12.0070 12.8702 12.8705 k = 0.0000 0.0000 0.2814 ( 3463 PWs) bands (ev): -20.5517 -20.5517 -20.3392 -20.3392 -5.7409 -5.6887 -5.6081 -5.5532 -5.0217 -4.8949 -4.8287 -4.7992 -4.7031 -4.5731 -4.1973 -4.1939 -3.2668 -3.2312 -2.7329 -2.7318 1.0658 1.1211 1.6311 1.6330 2.0540 2.0807 2.0811 2.1221 2.9939 3.0171 3.6394 3.6395 9.8114 9.8118 10.6953 10.7066 11.8516 11.8775 12.8408 12.8433 k = 0.0000 0.0000 0.2979 ( 3459 PWs) bands (ev): -20.5476 -20.5476 -20.3427 -20.3427 -5.7452 -5.6983 -5.6522 -5.6049 -5.0259 -4.9035 -4.8113 -4.7950 -4.7009 -4.5593 -4.1922 -4.1887 -3.2101 -3.1736 -2.7636 -2.7622 1.0906 1.1475 1.7040 1.7060 2.0149 2.0833 2.1277 2.1277 2.9350 2.9580 3.6292 3.6294 9.8502 9.8508 10.8259 10.8378 11.7187 11.7468 12.8132 12.8168 k = 0.0000 0.0000 0.3145 ( 3469 PWs) bands (ev): -20.5435 -20.5435 -20.3463 -20.3463 -5.7500 -5.7220 -5.6834 -5.6569 -5.0311 -4.9155 -4.7917 -4.7898 -4.6947 -4.5433 -4.1871 -4.1834 -3.1536 -3.1162 -2.7937 -2.7918 1.1156 1.1739 1.7757 1.7779 1.9716 2.0401 2.1780 2.1781 2.8786 2.9010 3.6189 3.6191 9.8906 9.8914 10.9600 10.9726 11.5862 11.6160 12.7878 12.7920 k = 0.0000 0.0000 0.3310 ( 3472 PWs) bands (ev): -20.5392 -20.5392 -20.3500 -20.3500 -5.7638 -5.7553 -5.7087 -5.6973 -5.0372 -4.9291 -4.7839 -4.7728 -4.6834 -4.5250 -4.1821 -4.1780 -3.0976 -3.0591 -2.8228 -2.8202 1.1409 1.2002 1.8450 1.8478 1.9248 1.9922 2.2323 2.2324 2.8255 2.8467 3.6083 3.6085 9.9327 9.9338 11.0953 11.1083 11.4569 11.4878 12.7645 12.7691 k = 0.0000 0.0000 0.3476 ( 3474 PWs) bands (ev): -20.5349 -20.5349 -20.3537 -20.3537 -5.8101 -5.7612 -5.7599 -5.7070 -5.0441 -4.9435 -4.7774 -4.7568 -4.6661 -4.5049 -4.1770 -4.1726 -3.0430 -3.0032 -2.8500 -2.8462 1.1662 1.2261 1.8709 1.9134 1.9148 1.9411 2.2909 2.2911 2.7759 2.7955 3.5975 3.5977 9.9764 9.9777 11.2161 11.2223 11.3536 11.3780 12.7435 12.7483 k = 0.0000 0.0000 0.3641 ( 3478 PWs) bands (ev): -20.5306 -20.5306 -20.3574 -20.3574 -5.8572 -5.8108 -5.7672 -5.7160 -5.0516 -4.9584 -4.7705 -4.7440 -4.6431 -4.4829 -4.1720 -4.1672 -2.9930 -2.9522 -2.8715 -2.8668 1.1912 1.2512 1.8174 1.8812 1.9774 1.9801 2.3538 2.3541 2.7300 2.7476 3.5866 3.5869 10.0216 10.0231 11.1654 11.1917 11.4174 11.4255 12.7248 12.7296 k = 0.0000 0.0000 0.3807 ( 3478 PWs) bands (ev): -20.5262 -20.5262 -20.3611 -20.3611 -5.9038 -5.8607 -5.7737 -5.7252 -5.0598 -4.9735 -4.7632 -4.7339 -4.6155 -4.4595 -4.1670 -4.1618 -2.9597 -2.9304 -2.8696 -2.8628 1.2156 1.2750 1.7599 1.8204 2.0373 2.0400 2.4211 2.4214 2.6878 2.7031 3.5757 3.5760 10.0682 10.0700 11.0432 11.0741 11.5536 11.5667 12.7082 12.7132 k = 0.0000 0.0000 0.3972 ( 3478 PWs) bands (ev): -20.5219 -20.5219 -20.3648 -20.3648 -5.9497 -5.9095 -5.7805 -5.7346 -5.0684 -4.9886 -4.7556 -4.7255 -4.5847 -4.4349 -4.1622 -4.1563 -2.9599 -2.9463 -2.8379 -2.8156 1.2389 1.2967 1.7004 1.7565 2.0935 2.0963 2.4922 2.4926 2.6492 2.6621 3.5648 3.5651 10.1161 10.1181 10.9182 10.9503 11.6998 11.7148 12.6938 12.6989 k = 0.0000 0.0000 0.4138 ( 3478 PWs) bands (ev): -20.5176 -20.5176 -20.3685 -20.3685 -5.9946 -5.9571 -5.7876 -5.7442 -5.0773 -5.0037 -4.7479 -4.7179 -4.5519 -4.4094 -4.1575 -4.1510 -2.9770 -2.9689 -2.7883 -2.7605 1.2603 1.3147 1.6409 1.6908 2.1460 2.1488 2.5664 2.5668 2.6140 2.6244 3.5540 3.5543 10.1653 10.1675 10.7948 10.8273 11.8481 11.8648 12.6816 12.6867 k = 0.0000 0.0000 0.4303 ( 3482 PWs) bands (ev): -20.5133 -20.5133 -20.3721 -20.3721 -6.0382 -6.0033 -5.7948 -5.7538 -5.0864 -5.0186 -4.7401 -4.7110 -4.5178 -4.3832 -4.1529 -4.1456 -2.9978 -2.9920 -2.7338 -2.7041 1.2785 1.3260 1.5848 1.6252 2.1951 2.1980 2.5816 2.5896 2.6430 2.6435 3.5434 3.5437 10.2155 10.2179 10.6744 10.7069 11.9963 12.0147 12.6714 12.6765 k = 0.0000 0.0000 0.4469 ( 3486 PWs) bands (ev): -20.5091 -20.5091 -20.3757 -20.3757 -6.0804 -6.0479 -5.8020 -5.7636 -5.0957 -5.0332 -4.7324 -4.7044 -4.4829 -4.3567 -4.1486 -4.1403 -3.0191 -3.0144 -2.6779 -2.6474 1.2908 1.3246 1.5387 1.5631 2.2410 2.2439 2.5522 2.5579 2.7209 2.7214 3.5331 3.5333 10.2666 10.2690 10.5578 10.5899 12.1428 12.1631 12.6631 12.6683 k = 0.0000 0.0000 0.4634 ( 3488 PWs) bands (ev): -20.5050 -20.5050 -20.3792 -20.3792 -6.1210 -6.0908 -5.8093 -5.7733 -5.1049 -5.0475 -4.7247 -4.6981 -4.4477 -4.3301 -4.1444 -4.1350 -3.0397 -3.0358 -2.6216 -2.5909 1.2913 1.3026 1.5109 1.5109 2.2842 2.2871 2.5251 2.5288 2.7994 2.7998 3.5232 3.5234 10.3185 10.3200 10.4463 10.4769 12.2860 12.3084 12.6567 12.6620 k = 0.0000 0.0000 0.4800 ( 3492 PWs) bands (ev): -20.5009 -20.5009 -20.3826 -20.3826 -6.1600 -6.1320 -5.8165 -5.7830 -5.1140 -5.0613 -4.7171 -4.6920 -4.4125 -4.3039 -4.1405 -4.1296 -3.0595 -3.0561 -2.5654 -2.5348 1.2589 1.2713 1.4779 1.5032 2.3247 2.3275 2.5005 2.5024 2.8774 2.8778 3.5138 3.5140 10.3298 10.3614 10.3777 10.3812 12.4241 12.4487 12.6520 12.6575 k = 0.0000 0.0000 0.4965 ( 3496 PWs) bands (ev): -20.4971 -20.4971 -20.3858 -20.3858 -6.1971 -6.1712 -5.8236 -5.7924 -5.1229 -5.0746 -4.7098 -4.6863 -4.3776 -4.2782 -4.1368 -4.1242 -3.0781 -3.0751 -2.5096 -2.4795 1.2013 1.2281 1.4672 1.5081 2.3628 2.3655 2.4778 2.4781 2.9543 2.9547 3.5050 3.5052 10.2311 10.2631 10.4250 10.4298 12.5550 12.5818 12.6489 12.6550 k = 0.0000 0.0000 0.5131 ( 3488 PWs) bands (ev): -20.4933 -20.4933 -20.3889 -20.3889 -6.2322 -6.2084 -5.8305 -5.8017 -5.1315 -5.0875 -4.7026 -4.6808 -4.3433 -4.2536 -4.1334 -4.1186 -3.0955 -3.0927 -2.4546 -2.4251 1.1372 1.1698 1.4714 1.5188 2.3984 2.4009 2.4562 2.4572 3.0292 3.0296 3.4972 3.4974 10.1336 10.1642 10.4780 10.4826 12.6450 12.6508 12.6789 12.7086 k = 0.0000 0.0000 0.5297 ( 3496 PWs) bands (ev): -20.4897 -20.4897 -20.3919 -20.3919 -6.2654 -6.2435 -5.8371 -5.8106 -5.1398 -5.0997 -4.6958 -4.6756 -4.3098 -4.2303 -4.1302 -4.1127 -3.1117 -3.1091 -2.4005 -2.3718 1.0707 1.1048 1.4825 1.5316 2.4279 2.4290 2.4400 2.4433 3.1010 3.1014 3.4907 3.4908 10.0414 10.0706 10.5310 10.5356 12.6442 12.6505 12.7896 12.8210 k = 0.0000 0.0000 0.5462 ( 3492 PWs) bands (ev): -20.4864 -20.4864 -20.3947 -20.3947 -6.2964 -6.2764 -5.8434 -5.8191 -5.1476 -5.1113 -4.6893 -4.6707 -4.2774 -4.2089 -4.1274 -4.1062 -3.1265 -3.1242 -2.3477 -2.3200 1.0042 1.0377 1.4964 1.5450 2.4161 2.4181 2.4648 2.4677 3.1687 3.1691 3.4860 3.4861 9.9549 9.9826 10.5837 10.5883 12.6418 12.6493 12.8131 12.8197 k = 0.0000 0.0000 0.5628 ( 3494 PWs) bands (ev): -20.4832 -20.4832 -20.3974 -20.3974 -6.3251 -6.3070 -5.8493 -5.8273 -5.1550 -5.1222 -4.6831 -4.6661 -4.2462 -4.1898 -4.1248 -4.0991 -3.1400 -3.1379 -2.2965 -2.2701 0.9388 0.9710 1.5112 1.5580 2.3996 2.4024 2.4936 2.4962 3.2308 3.2311 3.4842 3.4843 9.8745 9.9006 10.6355 10.6401 12.6336 12.6436 12.7316 12.7407 k = 0.0000 0.0000 0.5793 ( 3490 PWs) bands (ev): -20.4802 -20.4802 -20.3998 -20.3998 -6.3516 -6.3353 -5.8549 -5.8350 -5.1617 -5.1324 -4.6774 -4.6620 -4.2167 -4.1733 -4.1224 -4.0911 -3.1522 -3.1502 -2.2473 -2.2222 0.8758 0.9060 1.5259 1.5702 2.3846 2.3877 2.5203 2.5228 3.2849 3.2852 3.4871 3.4872 9.8004 9.8248 10.6861 10.6907 12.6017 12.6107 12.6832 12.6912 k = 0.0000 0.0000 0.5959 ( 3490 PWs) bands (ev): -20.4775 -20.4775 -20.4021 -20.4021 -6.3757 -6.3611 -5.8599 -5.8421 -5.1679 -5.1418 -4.6720 -4.6582 -4.1888 -4.1598 -4.1204 -4.0821 -3.1632 -3.1613 -2.2004 -2.1770 0.8159 0.8439 1.5402 1.5813 2.3711 2.3743 2.5448 2.5471 3.3277 3.3279 3.4975 3.4976 9.7329 9.7554 10.7349 10.7394 12.5403 12.5445 12.6742 12.6774 k = 0.0000 0.0000 0.6124 ( 3486 PWs) bands (ev): -20.4750 -20.4750 -20.4041 -20.4041 -6.3973 -6.3845 -5.8644 -5.8487 -5.1734 -5.1505 -4.6671 -4.6549 -4.1630 -4.1490 -4.1185 -4.0726 -3.1728 -3.1712 -2.1564 -2.1347 0.7599 0.7855 1.5536 1.5912 2.3591 2.3623 2.5670 2.5691 3.3566 3.3568 3.5177 3.5178 9.6722 9.6926 10.7814 10.7858 12.4735 12.4756 12.6746 12.6758 k = 0.0000 0.0000 0.6290 ( 3490 PWs) bands (ev): -20.4728 -20.4728 -20.4060 -20.4060 -6.4165 -6.4053 -5.8684 -5.8548 -5.1782 -5.1584 -4.6627 -4.6520 -4.1407 -4.1395 -4.1167 -4.0631 -3.1813 -3.1798 -2.1156 -2.0960 0.7085 0.7315 1.5661 1.5997 2.3486 2.3517 2.5867 2.5886 3.3725 3.3727 3.5462 3.5463 9.6185 9.6366 10.8249 10.8291 12.4106 12.4117 12.6771 12.6774 k = 0.0000 0.0000 0.6455 ( 3500 PWs) bands (ev): -20.4708 -20.4708 -20.4076 -20.4076 -6.4331 -6.4236 -5.8718 -5.8602 -5.1822 -5.1654 -4.6587 -4.6496 -4.1343 -4.1210 -4.1124 -4.0541 -3.1886 -3.1873 -2.0786 -2.0613 0.6625 0.6826 1.5774 1.6067 2.3395 2.3423 2.6040 2.6056 3.3799 3.3801 3.5781 3.5782 9.5717 9.5876 10.8649 10.8687 12.3540 12.3546 12.6802 12.6802 k = 0.0000 0.0000 0.6621 ( 3488 PWs) bands (ev): -20.4691 -20.4691 -20.4090 -20.4090 -6.4471 -6.4392 -5.8746 -5.8649 -5.1855 -5.1716 -4.6552 -4.6476 -4.1293 -4.1167 -4.0966 -4.0464 -3.1946 -3.1935 -2.0459 -2.0310 0.6225 0.6396 1.5876 1.6124 2.3319 2.3344 2.6187 2.6201 3.3830 3.3830 3.6092 3.6093 9.5323 9.5456 10.9005 10.9039 12.3049 12.3053 12.6831 12.6834 k = 0.0000 0.0000 0.6786 ( 3490 PWs) bands (ev): -20.4678 -20.4678 -20.4101 -20.4101 -6.4585 -6.4522 -5.8767 -5.8690 -5.1880 -5.1769 -4.6522 -4.6461 -4.1255 -4.1158 -4.0802 -4.0405 -3.1995 -3.1986 -2.0179 -2.0057 0.5892 0.6031 1.5964 1.6165 2.3257 2.3278 2.6309 2.6320 3.3838 3.3839 3.6366 3.6367 9.5001 9.5109 10.9311 10.9339 12.2639 12.2642 12.6860 12.6863 k = 0.0000 0.0000 0.6952 ( 3494 PWs) bands (ev): -20.4667 -20.4667 -20.4110 -20.4110 -6.4672 -6.4625 -5.8782 -5.8724 -5.1897 -5.1814 -4.6496 -4.6451 -4.1225 -4.1155 -4.0660 -4.0365 -3.2033 -3.2026 -1.9952 -1.9859 0.5630 0.5736 1.6039 1.6191 2.3210 2.3226 2.6404 2.6412 3.3837 3.3837 3.6590 3.6591 9.4753 9.4834 10.9559 10.9581 12.2316 12.2318 12.6885 12.6888 k = 0.0000 0.0000 0.7117 ( 3490 PWs) bands (ev): -20.4659 -20.4659 -20.4116 -20.4116 -6.4732 -6.4700 -5.8790 -5.8752 -5.1905 -5.1850 -4.6476 -4.6446 -4.1202 -4.1157 -4.0545 -4.0350 -3.2059 -3.2054 -1.9782 -1.9718 0.5445 0.5517 1.6100 1.6202 2.3178 2.3188 2.6472 2.6478 3.3833 3.3834 3.6755 3.6755 9.4579 9.4634 10.9742 10.9757 12.2083 12.2084 12.6904 12.6906 k = 0.0000 0.0000 0.7283 ( 3490 PWs) bands (ev): -20.4654 -20.4654 -20.4120 -20.4120 -6.4765 -6.4749 -5.8791 -5.8772 -5.1904 -5.1877 -4.6461 -4.6446 -4.1184 -4.1162 -4.0456 -4.0359 -3.2074 -3.2071 -1.9672 -1.9640 0.5340 0.5376 1.6147 1.6199 2.3159 2.3164 2.6514 2.6517 3.3830 3.3830 3.6856 3.6856 9.4480 9.4508 10.9856 10.9864 12.1942 12.1943 12.6916 12.6917 k = 0.0000 0.0000 0.7448 ( 3498 PWs) bands (ev): -20.4653 -20.4653 -20.4121 -20.4121 -6.4771 -6.4771 -5.8785 -5.8785 -5.1895 -5.1895 -4.6451 -4.6451 -4.1170 -4.1170 -4.0394 -4.0394 -3.2078 -3.2078 -1.9624 -1.9624 0.5316 0.5316 1.6180 1.6180 2.3154 2.3154 2.6529 2.6529 3.3828 3.3828 3.6889 3.6889 9.4456 9.4456 10.9897 10.9897 12.1895 12.1895 12.6920 12.6920 k = 0.0000 0.0000 0.7448 ( 3498 PWs) bands (ev): -20.4653 -20.4653 -20.4121 -20.4121 -6.4771 -6.4771 -5.8785 -5.8785 -5.1895 -5.1895 -4.6451 -4.6451 -4.1170 -4.1170 -4.0394 -4.0394 -3.2078 -3.2078 -1.9624 -1.9624 0.5316 0.5316 1.6180 1.6180 2.3154 2.3154 2.6529 2.6529 3.3828 3.3828 3.6889 3.6889 9.4456 9.4456 10.9897 10.9897 12.1895 12.1895 12.6920 12.6920 k =-0.0108 0.0119 0.7448 ( 3490 PWs) bands (ev): -20.4652 -20.4652 -20.4122 -20.4122 -6.4765 -6.4763 -5.8855 -5.8701 -5.2043 -5.1780 -4.6502 -4.6404 -4.1278 -4.1071 -4.0404 -4.0389 -3.2090 -3.2035 -1.9632 -1.9628 0.5317 0.5352 1.6135 1.6218 2.3151 2.3153 2.6482 2.6573 3.3819 3.3820 3.6884 3.6885 9.4468 9.4482 10.9908 10.9915 12.1905 12.1911 12.6911 12.6934 k =-0.0216 0.0238 0.7448 ( 3492 PWs) bands (ev): -20.4648 -20.4648 -20.4127 -20.4127 -6.4745 -6.4741 -5.8914 -5.8604 -5.2222 -5.1698 -4.6558 -4.6361 -4.1391 -4.0982 -4.0415 -4.0392 -3.2070 -3.1960 -1.9654 -1.9646 0.5352 0.5422 1.6082 1.6247 2.3141 2.3144 2.6434 2.6614 3.3788 3.3791 3.6870 3.6871 9.4517 9.4544 10.9950 10.9963 12.1939 12.1953 12.6909 12.6951 k =-0.0324 0.0358 0.7448 ( 3492 PWs) bands (ev): -20.4642 -20.4642 -20.4133 -20.4133 -6.4712 -6.4706 -5.8962 -5.8493 -5.2431 -5.1646 -4.6618 -4.6322 -4.1507 -4.0910 -4.0427 -4.0403 -3.2016 -3.1855 -1.9689 -1.9677 0.5422 0.5527 1.6023 1.6268 2.3124 2.3130 2.6384 2.6653 3.3739 3.3743 3.6848 3.6849 9.4604 9.4644 11.0019 11.0040 12.1998 12.2019 12.6915 12.6976 k =-0.0432 0.0477 0.7448 ( 3496 PWs) bands (ev): -20.4633 -20.4633 -20.4143 -20.4143 -6.4665 -6.4657 -5.9002 -5.8369 -5.2666 -5.1623 -4.6684 -4.6289 -4.1625 -4.0858 -4.0434 -4.0424 -3.1930 -3.1719 -1.9737 -1.9722 0.5526 0.5664 1.5956 1.6278 2.3101 2.3108 2.6335 2.6689 3.3672 3.3676 3.6817 3.6818 9.4727 9.4780 11.0114 11.0142 12.2079 12.2107 12.6936 12.7011 k =-0.0540 0.0596 0.7448 ( 3490 PWs) bands (ev): -20.4622 -20.4622 -20.4155 -20.4155 -6.4605 -6.4594 -5.9036 -5.8231 -5.2923 -5.1622 -4.6758 -4.6262 -4.1746 -4.0830 -4.0455 -4.0436 -3.1809 -3.1551 -1.9798 -1.9779 0.5664 0.5834 1.5881 1.6278 2.3072 2.3080 2.6287 2.6723 3.3587 3.3593 3.6778 3.6779 9.4885 9.4950 11.0232 11.0267 12.2179 12.2214 12.6973 12.7061 k =-0.0648 0.0715 0.7448 ( 3480 PWs) bands (ev): -20.4608 -20.4608 -20.4170 -20.4170 -6.4532 -6.4518 -5.9066 -5.8083 -5.3196 -5.1640 -4.6840 -4.6244 -4.1868 -4.0825 -4.0496 -4.0435 -3.1653 -3.1352 -1.9872 -1.9850 0.5834 0.6034 1.5800 1.6266 2.3034 2.3044 2.6243 2.6757 3.3486 3.3494 3.6732 3.6734 9.5079 9.5156 11.0369 11.0410 12.2295 12.2337 12.7031 12.7128 k =-0.0756 0.0834 0.7448 ( 3480 PWs) bands (ev): -20.4592 -20.4592 -20.4187 -20.4187 -6.4445 -6.4429 -5.9095 -5.7927 -5.3479 -5.1670 -4.6932 -4.6238 -4.1994 -4.0839 -4.0546 -4.0435 -3.1463 -3.1124 -1.9959 -1.9934 0.6033 0.6263 1.5710 1.6241 2.2988 2.2999 2.6205 2.6790 3.3372 3.3380 3.6680 3.6681 9.5306 9.5394 11.0518 11.0566 12.2421 12.2470 12.7110 12.7213 k =-0.0863 0.0953 0.7448 ( 3484 PWs) bands (ev): -20.4574 -20.4574 -20.4206 -20.4206 -6.4346 -6.4327 -5.9128 -5.7768 -5.3765 -5.1705 -4.7034 -4.6246 -4.2122 -4.0867 -4.0603 -4.0441 -3.1240 -3.0866 -2.0059 -2.0032 0.6261 0.6518 1.5611 1.6201 2.2932 2.2945 2.6173 2.6824 3.3246 3.3256 3.6622 3.6624 9.5566 9.5664 11.0674 11.0728 12.2552 12.2607 12.7209 12.7318 k =-0.0971 0.1073 0.7448 ( 3492 PWs) bands (ev): -20.4553 -20.4553 -20.4228 -20.4228 -6.4234 -6.4212 -5.9167 -5.7613 -5.4042 -5.1738 -4.7149 -4.6271 -4.2252 -4.0905 -4.0664 -4.0456 -3.0986 -3.0581 -2.0173 -2.0144 0.6514 0.6797 1.5502 1.6145 2.2867 2.2881 2.6152 2.6861 3.3111 3.3121 3.6560 3.6562 9.5857 9.5963 11.0829 11.0889 12.2681 12.2742 12.7326 12.7439 k =-0.1079 0.1192 0.7448 ( 3492 PWs) bands (ev): -20.4531 -20.4531 -20.4253 -20.4253 -6.4110 -6.4085 -5.9216 -5.7475 -5.4296 -5.1762 -4.7277 -4.6318 -4.2383 -4.0951 -4.0727 -4.0480 -3.0702 -3.0270 -2.0300 -2.0269 0.6792 0.7098 1.5385 1.6072 2.2791 2.2806 2.6144 2.6903 3.2969 3.2980 3.6494 3.6496 9.6176 9.6291 11.0973 11.1039 12.2804 12.2870 12.7456 12.7569 k =-0.1187 0.1311 0.7448 ( 3484 PWs) bands (ev): -20.4506 -20.4506 -20.4279 -20.4279 -6.3974 -6.3947 -5.9278 -5.7372 -5.4506 -5.1771 -4.7419 -4.6390 -4.2510 -4.1003 -4.0790 -4.0512 -3.0392 -2.9936 -2.0440 -2.0408 0.7092 0.7418 1.5257 1.5980 2.2703 2.2719 2.6151 2.6952 3.2824 3.2836 3.6425 3.6427 9.6523 9.6645 11.1098 11.1169 12.2914 12.2984 12.7586 12.7698 k =-0.1295 0.1430 0.7448 ( 3484 PWs) bands (ev): -20.4480 -20.4480 -20.4307 -20.4307 -6.3827 -6.3796 -5.9356 -5.7327 -5.4648 -5.1760 -4.7577 -4.6491 -4.2631 -4.1059 -4.0852 -4.0550 -3.0059 -2.9582 -2.0594 -2.0560 0.7410 0.7756 1.5117 1.5868 2.2603 2.2620 2.6175 2.7008 3.2678 3.2691 3.6352 3.6355 9.6895 9.7023 11.1194 11.1268 12.3009 12.3082 12.7699 12.7804 k =-0.1403 0.1549 0.7448 ( 3488 PWs) bands (ev): -20.4452 -20.4452 -20.4337 -20.4337 -6.3669 -6.3634 -5.9451 -5.7361 -5.4697 -5.1723 -4.7749 -4.6625 -4.2741 -4.1119 -4.0910 -4.0593 -2.9705 -2.9211 -2.0761 -2.0726 0.7745 0.8107 1.4966 1.5736 2.2491 2.2508 2.6218 2.7074 3.2534 3.2548 3.6278 3.6280 9.7289 9.7422 11.1250 11.1327 12.3088 12.3161 12.7764 12.7854 k =-0.1511 0.1668 0.7448 ( 3482 PWs) bands (ev): -20.4422 -20.4422 -20.4369 -20.4369 -6.3501 -6.3462 -5.9566 -5.7484 -5.4645 -5.1657 -4.7937 -4.6794 -4.2837 -4.1182 -4.0964 -4.0638 -2.9335 -2.8827 -2.0941 -2.0906 0.8095 0.8471 1.4804 1.5583 2.2365 2.2383 2.6282 2.7152 3.2396 3.2410 3.6201 3.6204 9.7704 9.7840 11.1259 11.1337 12.3149 12.3223 12.7735 12.7801 k =-0.1619 0.1788 0.7448 ( 3482 PWs) bands (ev): -20.4402 -20.4402 -20.4391 -20.4391 -6.3323 -6.3280 -5.9701 -5.7683 -5.4503 -5.1560 -4.8140 -4.6998 -4.2916 -4.1245 -4.1014 -4.0683 -2.8952 -2.8431 -2.1134 -2.1100 0.8455 0.8843 1.4629 1.5409 2.2226 2.2245 2.6369 2.7243 3.2264 3.2279 3.6123 3.6125 9.8135 9.8274 11.1215 11.1290 12.3194 12.3268 12.7569 12.7604 k =-0.1727 0.1907 0.7448 ( 3470 PWs) bands (ev): -20.4437 -20.4437 -20.4358 -20.4358 -6.3136 -6.3088 -5.9855 -5.7939 -5.4289 -5.1432 -4.8357 -4.7236 -4.2975 -4.1308 -4.1059 -4.0726 -2.8558 -2.8029 -2.1341 -2.1306 0.8824 0.9222 1.4442 1.5215 2.2074 2.2093 2.6479 2.7349 3.2143 3.2158 3.6043 3.6046 9.8581 9.8722 11.1112 11.1185 12.3222 12.3295 12.7246 12.7251 k =-0.1835 0.2026 0.7448 ( 3478 PWs) bands (ev): -20.4472 -20.4472 -20.4324 -20.4324 -6.2941 -6.2888 -6.0026 -5.8231 -5.4025 -5.1274 -4.8587 -4.7506 -4.3016 -4.1369 -4.1098 -4.0767 -2.8157 -2.7622 -2.1561 -2.1527 0.9197 0.9603 1.4244 1.5002 2.1909 2.1928 2.6614 2.7471 3.2033 3.2048 3.5963 3.5965 9.9037 9.9179 11.0952 11.1019 12.3226 12.3298 12.6764 12.6784 k =-0.1943 0.2145 0.7448 ( 3478 PWs) bands (ev): -20.4509 -20.4509 -20.4289 -20.4289 -6.2739 -6.2681 -6.0213 -5.8546 -5.3725 -5.1086 -4.8826 -4.7804 -4.3038 -4.1426 -4.1132 -4.0805 -2.7752 -2.7213 -2.1793 -2.1760 0.9572 0.9982 1.4037 1.4773 2.1732 2.1752 2.6773 2.7611 3.1936 3.1952 3.5882 3.5884 9.9501 9.9643 11.0736 11.0796 12.3197 12.3269 12.6181 12.6219 k =-0.2051 0.2264 0.7448 ( 3472 PWs) bands (ev): -20.4547 -20.4547 -20.4253 -20.4253 -6.2530 -6.2466 -6.0413 -5.8872 -5.3403 -5.0871 -4.9071 -4.8124 -4.3045 -4.1479 -4.1160 -4.0838 -2.7345 -2.6805 -2.2036 -2.2005 0.9943 1.0357 1.3822 1.4532 2.1544 2.1564 2.6957 2.7768 3.1853 3.1869 3.5800 3.5803 9.9969 10.0109 11.0470 11.0521 12.3120 12.3190 12.5533 12.5585 k =-0.2051 0.2264 0.7448 ( 3472 PWs) bands (ev): -20.4547 -20.4547 -20.4253 -20.4253 -6.2530 -6.2466 -6.0413 -5.8872 -5.3403 -5.0871 -4.9071 -4.8124 -4.3045 -4.1479 -4.1160 -4.0838 -2.7345 -2.6805 -2.2036 -2.2005 0.9943 1.0357 1.3822 1.4532 2.1544 2.1564 2.6957 2.7768 3.1853 3.1869 3.5800 3.5803 9.9969 10.0109 11.0470 11.0521 12.3120 12.3190 12.5533 12.5585 k =-0.2128 0.2350 0.7333 ( 3468 PWs) bands (ev): -20.4574 -20.4574 -20.4227 -20.4227 -6.2373 -6.2304 -6.0559 -5.9107 -5.3161 -5.0700 -4.9250 -4.8368 -4.3043 -4.1518 -4.1183 -4.0866 -2.7053 -2.6514 -2.2223 -2.2191 1.0215 1.0629 1.3667 1.4354 2.1401 2.1427 2.7101 2.7889 3.1804 3.1820 3.5726 3.5733 10.0322 10.0461 11.0249 11.0294 12.3032 12.3100 12.5043 12.5103 k =-0.2206 0.2436 0.7217 ( 3472 PWs) bands (ev): -20.4600 -20.4600 -20.4203 -20.4203 -6.2207 -6.2128 -6.0702 -5.9333 -5.2915 -5.0515 -4.9432 -4.8623 -4.3039 -4.1561 -4.1216 -4.0903 -2.6763 -2.6226 -2.2421 -2.2388 1.0496 1.0908 1.3518 1.4181 2.1249 2.1289 2.7250 2.8011 3.1764 3.1782 3.5625 3.5639 10.0706 10.0844 11.0006 11.0048 12.2915 12.2980 12.4544 12.4609 k =-0.2284 0.2521 0.7101 ( 3473 PWs) bands (ev): -20.4625 -20.4625 -20.4179 -20.4179 -6.2033 -6.1942 -6.0837 -5.9549 -5.2670 -5.0320 -4.9613 -4.8888 -4.3035 -4.1610 -4.1258 -4.0951 -2.6477 -2.5943 -2.2625 -2.2590 1.0776 1.1185 1.3384 1.4019 2.1091 2.1148 2.7404 2.8135 3.1732 3.1754 3.5502 3.5524 10.1120 10.1257 10.9746 10.9788 12.2760 12.2822 12.4042 12.4111 k =-0.2361 0.2607 0.6986 ( 3465 PWs) bands (ev): -20.4649 -20.4649 -20.4157 -20.4157 -6.1860 -6.1749 -6.0955 -5.9751 -5.2433 -5.0119 -4.9786 -4.9157 -4.3031 -4.1662 -4.1308 -4.1008 -2.6198 -2.5668 -2.2832 -2.2795 1.1042 1.1445 1.3277 1.3883 2.0927 2.1003 2.7562 2.8261 3.1710 3.1736 3.5357 3.5389 10.1562 10.1698 10.9477 10.9522 12.2558 12.2616 12.3542 12.3617 k =-0.2439 0.2693 0.6870 ( 3466 PWs) bands (ev): -20.4671 -20.4671 -20.4136 -20.4136 -6.1704 -6.1556 -6.1040 -5.9934 -5.2216 -4.9949 -4.9921 -4.9414 -4.3026 -4.1720 -4.1365 -4.1074 -2.5927 -2.5404 -2.3039 -2.2999 1.1274 1.1670 1.3218 1.3791 2.0757 2.0852 2.7725 2.8388 3.1696 3.1726 3.5195 3.5237 10.2028 10.2163 10.9206 10.9256 12.2297 12.2350 12.3059 12.3141 k =-0.2516 0.2778 0.6755 ( 3472 PWs) bands (ev): -20.4692 -20.4692 -20.4117 -20.4117 -6.1609 -6.1373 -6.1048 -6.0090 -5.2036 -5.0068 -4.9867 -4.9537 -4.3023 -4.1783 -4.1426 -4.1150 -2.5668 -2.5154 -2.3241 -2.3198 1.1445 1.1833 1.3230 1.3769 2.0580 2.0697 2.7892 2.8517 3.1689 3.1724 3.5016 3.5071 10.2515 10.2649 10.8938 10.8997 12.1961 12.2006 12.2611 12.2703 k =-0.2594 0.2864 0.6639 ( 3475 PWs) bands (ev): -20.4712 -20.4712 -20.4098 -20.4098 -6.1612 -6.1215 -6.0944 -6.0201 -5.1914 -5.0174 -5.0047 -4.9385 -4.3022 -4.1852 -4.1488 -4.1234 -2.5424 -2.4921 -2.3435 -2.3385 1.1536 1.1914 1.3333 1.3836 2.0397 2.0536 2.8062 2.8647 3.1689 3.1728 3.4825 3.4893 10.3018 10.3151 10.8685 10.8751 12.1543 12.1582 12.2216 12.2314 k =-0.2672 0.2950 0.6523 ( 3482 PWs) bands (ev): -20.4731 -20.4731 -20.4082 -20.4082 -6.1678 -6.1110 -6.0769 -6.0236 -5.1872 -5.0406 -5.0087 -4.9172 -4.3024 -4.1929 -4.1548 -4.1326 -2.5198 -2.4714 -2.3616 -2.3554 1.1548 1.1914 1.3522 1.3993 2.0207 2.0369 2.8234 2.8777 3.1694 3.1738 3.4623 3.4707 10.3530 10.3662 10.8454 10.8528 12.1063 12.1097 12.1861 12.1960 k =-0.2749 0.3035 0.6408 ( 3482 PWs) bands (ev): -20.4748 -20.4748 -20.4066 -20.4066 -6.1765 -6.1088 -6.0565 -6.0171 -5.1912 -5.0693 -5.0003 -4.8952 -4.3030 -4.2011 -4.1605 -4.1424 -2.4996 -2.4546 -2.3775 -2.3687 1.1504 1.1852 1.3775 1.4219 2.0011 2.0197 2.8408 2.8907 3.1704 3.1752 3.4415 3.4517 10.4039 10.4170 10.8260 10.8340 12.0545 12.0579 12.1526 12.1623 k =-0.2827 0.3121 0.6292 ( 3477 PWs) bands (ev): -20.4764 -20.4764 -20.4052 -20.4052 -6.1854 -6.1134 -6.0349 -6.0023 -5.2016 -5.0986 -4.9853 -4.8735 -4.3041 -4.2097 -4.1657 -4.1526 -2.4830 -2.4447 -2.3903 -2.3758 1.1430 1.1754 1.4068 1.4487 1.9809 2.0020 2.8582 2.9036 3.1719 3.1771 3.4203 3.4323 10.4530 10.4655 10.8121 10.8203 12.0008 12.0042 12.1200 12.1292 k =-0.2905 0.3207 0.6176 ( 3476 PWs) bands (ev): -20.4778 -20.4778 -20.4039 -20.4039 -6.1940 -6.1212 -6.0131 -5.9832 -5.2159 -5.1275 -4.9666 -4.8525 -4.3059 -4.2183 -4.1708 -4.1625 -2.4718 -2.4441 -2.3980 -2.3740 1.1343 1.1638 1.4381 1.4777 1.9601 1.9837 2.8755 2.9161 3.1735 3.1792 3.3991 3.4132 10.4976 10.5089 10.8068 10.8144 11.9458 11.9492 12.0881 12.0969 k =-0.2982 0.3293 0.6061 ( 3474 PWs) bands (ev): -20.4790 -20.4790 -20.4028 -20.4028 -6.2019 -6.1298 -5.9916 -5.9627 -5.2320 -5.1555 -4.9463 -4.8326 -4.3084 -4.2265 -4.1774 -4.1705 -2.4680 -2.4504 -2.3988 -2.3656 1.1255 1.1517 1.4702 1.5074 1.9389 1.9651 2.8924 2.9282 3.1753 3.1814 3.3782 3.3945 10.5341 10.5433 10.8135 10.8193 11.8897 11.8929 12.0574 12.0656 k =-0.3060 0.3378 0.5945 ( 3472 PWs) bands (ev): -20.4801 -20.4801 -20.4018 -20.4018 -6.2089 -6.1381 -5.9711 -5.9422 -5.2485 -5.1822 -4.9259 -4.8144 -4.3117 -4.2338 -4.1865 -4.1751 -2.4705 -2.4593 -2.3936 -2.3550 1.1172 1.1399 1.5023 1.5367 1.9174 1.9464 2.9088 2.9396 3.1772 3.1837 3.3581 3.3768 10.5597 10.5659 10.8348 10.8376 11.8328 11.8356 12.0286 12.0362 k =-0.3137 0.3464 0.5830 ( 3466 PWs) bands (ev): -20.4811 -20.4811 -20.4010 -20.4010 -6.2149 -6.1455 -5.9521 -5.9228 -5.2640 -5.2070 -4.9065 -4.7981 -4.3156 -4.2400 -4.1959 -4.1783 -2.4762 -2.4682 -2.3856 -2.3446 1.1099 1.1291 1.5334 1.5648 1.8959 1.9277 2.9242 2.9500 3.1791 3.1859 3.3394 3.3604 10.5737 10.5775 10.8684 10.8693 11.7759 11.7780 12.0026 12.0095 k =-0.3215 0.3550 0.5714 ( 3464 PWs) bands (ev): -20.4818 -20.4818 -20.4003 -20.4003 -6.2200 -6.1518 -5.9352 -5.9055 -5.2778 -5.2292 -4.8891 -4.7843 -4.3198 -4.2449 -4.2046 -4.1807 -2.4824 -2.4762 -2.3775 -2.3354 1.1040 1.1195 1.5630 1.5907 1.8750 1.9097 2.9384 2.9591 3.1809 3.1879 3.3225 3.3459 10.5787 10.5822 10.9077 10.9115 11.7203 11.7215 11.9802 11.9863 k =-0.3293 0.3635 0.5598 ( 3474 PWs) bands (ev): -20.4824 -20.4824 -20.3998 -20.3998 -6.2239 -6.1569 -5.9212 -5.8909 -5.2890 -5.2481 -4.8744 -4.7732 -4.3239 -4.2486 -4.2118 -4.1825 -2.4880 -2.4827 -2.3705 -2.3280 1.0996 1.1113 1.5900 1.6131 1.8554 1.8930 2.9507 2.9662 3.1825 3.1896 3.3081 3.3337 10.5787 10.5832 10.9492 10.9556 11.6684 11.6692 11.9621 11.9675 k =-0.3370 0.3721 0.5483 ( 3480 PWs) bands (ev): -20.4829 -20.4829 -20.3994 -20.3994 -6.2268 -6.1605 -5.9106 -5.8799 -5.2971 -5.2627 -4.8633 -4.7651 -4.3272 -4.2512 -4.2173 -4.1838 -2.4923 -2.4875 -2.3652 -2.3226 1.0970 1.1048 1.6130 1.6304 1.8387 1.8790 2.9608 2.9711 3.1838 3.1910 3.2971 3.3244 10.5770 10.5825 10.9866 10.9950 11.6240 11.6257 11.9489 11.9537 k =-0.3448 0.3807 0.5367 ( 3486 PWs) bands (ev): -20.4831 -20.4831 -20.3991 -20.3991 -6.2285 -6.1627 -5.9039 -5.8730 -5.3018 -5.2722 -4.8563 -4.7602 -4.3295 -4.2528 -4.2207 -4.1846 -2.4949 -2.4905 -2.3619 -2.3193 1.0962 1.1001 1.6299 1.6406 1.8270 1.8694 2.9681 2.9733 3.1846 3.1918 3.2900 3.3186 10.5755 10.5816 11.0132 11.0230 11.5932 11.5958 11.9409 11.9452 k =-0.3525 0.3892 0.5252 ( 3488 PWs) bands (ev): -20.4832 -20.4832 -20.3991 -20.3991 -6.2290 -6.1635 -5.9016 -5.8707 -5.3033 -5.2755 -4.8540 -4.7585 -4.3302 -4.2533 -4.2218 -4.1848 -2.4958 -2.4915 -2.3608 -2.3182 1.0971 1.0973 1.6370 1.6433 1.8227 1.8659 2.9719 2.9727 3.1849 3.1921 3.2876 3.3166 10.5749 10.5812 11.0230 11.0332 11.5821 11.5851 11.9383 11.9424 k =-0.3525 0.3892 0.5252 ( 3488 PWs) bands (ev): -20.4832 -20.4832 -20.3991 -20.3991 -6.2290 -6.1635 -5.9016 -5.8707 -5.3033 -5.2755 -4.8540 -4.7585 -4.3302 -4.2533 -4.2218 -4.1848 -2.4958 -2.4915 -2.3608 -2.3182 1.0971 1.0973 1.6370 1.6433 1.8227 1.8659 2.9719 2.9727 3.1849 3.1921 3.2876 3.3166 10.5749 10.5812 11.0230 11.0332 11.5821 11.5851 11.9383 11.9424 k =-0.3447 0.3806 0.5135 ( 3490 PWs) bands (ev): -20.4787 -20.4787 -20.4037 -20.4037 -6.2065 -6.1366 -5.8989 -5.8670 -5.2935 -5.2615 -4.8775 -4.7776 -4.3490 -4.2757 -4.2398 -4.1905 -2.4839 -2.4762 -2.3771 -2.3362 1.1261 1.1264 1.6430 1.6487 1.8295 1.8757 2.9346 2.9355 3.1837 3.1917 3.2642 3.2947 10.6052 10.6114 11.0830 11.0948 11.5848 11.5875 11.9956 11.9999 k =-0.3369 0.3719 0.5018 ( 3474 PWs) bands (ev): -20.4740 -20.4740 -20.4086 -20.4086 -6.1836 -6.1093 -5.8953 -5.8622 -5.2827 -5.2464 -4.9008 -4.7966 -4.3691 -4.2987 -4.2569 -4.1960 -2.4816 -2.4673 -2.3867 -2.3508 1.1533 1.1537 1.6522 1.6574 1.8368 1.8859 2.8975 2.8984 3.1835 3.1922 3.2386 3.2704 10.6362 10.6426 11.1444 11.1578 11.5818 11.5843 12.0523 12.0567 k =-0.3290 0.3633 0.4901 ( 3478 PWs) bands (ev): -20.4692 -20.4692 -20.4136 -20.4136 -6.1602 -6.0818 -5.8908 -5.8561 -5.2709 -5.2303 -4.9238 -4.8153 -4.3905 -4.3219 -4.2732 -4.2013 -2.4899 -2.4665 -2.3887 -2.3604 1.1782 1.1787 1.6648 1.6695 1.8446 1.8964 2.8605 2.8616 3.1841 3.1929 3.2108 3.2433 10.6679 10.6743 11.2068 11.2218 11.5735 11.5757 12.1064 12.1107 k =-0.3212 0.3546 0.4785 ( 3474 PWs) bands (ev): -20.4643 -20.4643 -20.4187 -20.4187 -6.1366 -6.0544 -5.8854 -5.8483 -5.2582 -5.2133 -4.9460 -4.8334 -4.4129 -4.3453 -4.2887 -4.2066 -2.5059 -2.4743 -2.3860 -2.3646 1.2006 1.2013 1.6810 1.6853 1.8529 1.9073 2.8241 2.8253 3.1768 3.1857 3.1981 3.2133 10.6997 10.7062 11.2697 11.2866 11.5609 11.5626 12.1555 12.1593 k =-0.3134 0.3460 0.4668 ( 3470 PWs) bands (ev): -20.4592 -20.4592 -20.4240 -20.4240 -6.1129 -6.0274 -5.8789 -5.8386 -5.2447 -5.1957 -4.9673 -4.8509 -4.4360 -4.3687 -4.3037 -4.2118 -2.5260 -2.4885 -2.3825 -2.3659 1.2204 1.2211 1.7011 1.7050 1.8616 1.9185 2.7881 2.7895 3.1432 3.1793 3.1895 3.2010 10.7311 10.7378 11.3327 11.3515 11.5451 11.5463 12.1968 12.1991 k =-0.3055 0.3373 0.4551 ( 3474 PWs) bands (ev): -20.4540 -20.4540 -20.4293 -20.4293 -6.0892 -6.0011 -5.8712 -5.8266 -5.2306 -5.1780 -4.9872 -4.8675 -4.4598 -4.3920 -4.3182 -4.2170 -2.5478 -2.5066 -2.3806 -2.3667 1.2372 1.2381 1.7252 1.7288 1.8707 1.9300 2.7529 2.7543 3.1060 3.1438 3.1928 3.2056 10.7615 10.7684 11.3949 11.4157 11.5276 11.5284 12.2279 12.2280 k =-0.2977 0.3287 0.4435 ( 3472 PWs) bands (ev): -20.4488 -20.4488 -20.4348 -20.4348 -6.0656 -5.9760 -5.8625 -5.8123 -5.2158 -5.1607 -5.0048 -4.8830 -4.4840 -4.4151 -4.3323 -4.2222 -2.5702 -2.5266 -2.3813 -2.3690 1.2511 1.2520 1.7534 1.7569 1.8802 1.9416 2.7183 2.7200 3.0658 3.1047 3.1976 3.2114 10.7902 10.7972 11.4539 11.4757 11.5117 11.5129 12.2460 12.2487 k =-0.2899 0.3200 0.4318 ( 3468 PWs) bands (ev): -20.4435 -20.4435 -20.4404 -20.4404 -6.0423 -5.9520 -5.8526 -5.7954 -5.2005 -5.1450 -5.0189 -4.8973 -4.5085 -4.4380 -4.3460 -4.2273 -2.5927 -2.5475 -2.3853 -2.3738 1.2619 1.2628 1.7856 1.7890 1.8900 1.9533 2.6846 2.6864 3.0226 3.0625 3.2037 3.2183 10.8161 10.8234 11.4808 11.4856 11.5268 11.5463 12.2559 12.2615 k =-0.2820 0.3114 0.4201 ( 3470 PWs) bands (ev): -20.4461 -20.4461 -20.4381 -20.4381 -6.0191 -5.9295 -5.8418 -5.7761 -5.1849 -5.1330 -5.0274 -4.9102 -4.5330 -4.4606 -4.3594 -4.2322 -2.6149 -2.5688 -2.3928 -2.3818 1.2696 1.2705 1.8217 1.8254 1.9004 1.9652 2.6515 2.6536 2.9763 3.0171 3.2108 3.2263 10.8382 10.8458 11.4685 11.4702 11.5803 11.6041 12.2618 12.2704 k =-0.2742 0.3027 0.4085 ( 3470 PWs) bands (ev): -20.4518 -20.4518 -20.4327 -20.4327 -5.9962 -5.9080 -5.8300 -5.7548 -5.1691 -5.1272 -5.0277 -4.9215 -4.5575 -4.4827 -4.3725 -4.2370 -2.6366 -2.5899 -2.4038 -2.3930 1.2742 1.2749 1.8611 1.8659 1.9119 1.9772 2.6191 2.6215 2.9270 2.9686 3.2191 3.2354 10.8552 10.8630 11.4553 11.4562 11.6343 11.6596 12.2681 12.2798 k =-0.2664 0.2941 0.3968 ( 3468 PWs) bands (ev): -20.4576 -20.4576 -20.4272 -20.4272 -5.9736 -5.8874 -5.8175 -5.7321 -5.1531 -5.1280 -5.0189 -4.9309 -4.5819 -4.5043 -4.3853 -4.2416 -2.6576 -2.6108 -2.4184 -2.4076 1.2757 1.2763 1.9001 1.9105 1.9280 1.9893 2.5872 2.5900 2.8748 2.9169 3.2284 3.2455 10.8657 10.8737 11.4451 11.4455 11.6852 11.7111 12.2784 12.2934 k =-0.2585 0.2854 0.3851 ( 3468 PWs) bands (ev): -20.4634 -20.4634 -20.4217 -20.4217 -5.9511 -5.8673 -5.8045 -5.7087 -5.1373 -5.1329 -5.0036 -4.9385 -4.6059 -4.5253 -4.3977 -4.2460 -2.6778 -2.6312 -2.4365 -2.4254 1.2743 1.2747 1.9238 1.9590 1.9634 2.0016 2.5558 2.5589 2.8197 2.8623 3.2389 3.2567 10.8685 10.8765 11.4390 11.4391 11.7326 11.7583 12.2957 12.3144 k =-0.2507 0.2768 0.3734 ( 3460 PWs) bands (ev): -20.4692 -20.4692 -20.4162 -20.4162 -5.9288 -5.8471 -5.7912 -5.6855 -5.1389 -5.1216 -4.9844 -4.9439 -4.6297 -4.5457 -4.4098 -4.2500 -2.6970 -2.6511 -2.4577 -2.4463 1.2700 1.2703 1.9374 2.0108 2.0131 2.0142 2.5245 2.5282 2.7618 2.8046 3.2504 3.2689 10.8623 10.8703 11.4375 11.4376 11.7771 11.8018 12.3215 12.3443 k =-0.2429 0.2681 0.3618 ( 3464 PWs) bands (ev): -20.4751 -20.4751 -20.4107 -20.4107 -5.9066 -5.8266 -5.7777 -5.6633 -5.1440 -5.1064 -4.9632 -4.9471 -4.6530 -4.5653 -4.4214 -4.2538 -2.7156 -2.6708 -2.4820 -2.4699 1.2631 1.2632 1.9494 2.0263 2.0667 2.0679 2.4933 2.4977 2.7014 2.7442 3.2629 3.2821 10.8466 10.8545 11.4410 11.4413 11.8197 11.8429 12.3560 12.3831 k =-0.2350 0.2595 0.3501 ( 3468 PWs) bands (ev): -20.4809 -20.4809 -20.4052 -20.4052 -5.8844 -5.8056 -5.7642 -5.6427 -5.1469 -5.0918 -4.9480 -4.9409 -4.6758 -4.5841 -4.4325 -4.2572 -2.7335 -2.6902 -2.5088 -2.4957 1.2537 1.2538 1.9613 2.0388 2.1255 2.1264 2.4618 2.4672 2.6386 2.6810 3.2765 3.2962 10.8213 10.8288 11.4497 11.4503 11.8623 11.8836 12.2918 12.2982 k =-0.2272 0.2508 0.3384 ( 3474 PWs) bands (ev): -20.4867 -20.4867 -20.3998 -20.3998 -5.8623 -5.7838 -5.7509 -5.6245 -5.1469 -5.0780 -4.9466 -4.9182 -4.6979 -4.6018 -4.4430 -4.2601 -2.7511 -2.7099 -2.5374 -2.5230 1.2420 1.2423 1.9733 2.0515 2.1871 2.1879 2.4298 2.4366 2.5740 2.6152 3.2909 3.3112 10.7866 10.7938 11.4635 11.4642 11.9061 11.9253 12.1399 12.1467 k =-0.2194 0.2422 0.3268 ( 3474 PWs) bands (ev): -20.4925 -20.4925 -20.3944 -20.3944 -5.8406 -5.7610 -5.7375 -5.6092 -5.1435 -5.0651 -4.9429 -4.8953 -4.7194 -4.6184 -4.4527 -4.2626 -2.7688 -2.7304 -2.5671 -2.5509 1.2283 1.2288 1.9857 2.0643 2.2512 2.2518 2.3966 2.4057 2.5081 2.5473 3.3063 3.3270 10.7436 10.7503 11.4813 11.4822 11.9507 11.9658 11.9935 12.0026 k =-0.2115 0.2335 0.3151 ( 3476 PWs) bands (ev): -20.4983 -20.4983 -20.3890 -20.3890 -5.8194 -5.7373 -5.7239 -5.5971 -5.1364 -5.0532 -4.9372 -4.8728 -4.7402 -4.6338 -4.4614 -4.2646 -2.7876 -2.7529 -2.5966 -2.5779 1.2130 1.2137 1.9984 2.0772 2.3165 2.3169 2.3618 2.3747 2.4430 2.4776 3.3225 3.3436 10.6934 10.6997 11.4997 11.5010 11.8502 11.8573 12.0029 12.0184 k =-0.2037 0.2249 0.3034 ( 3488 PWs) bands (ev): -20.5039 -20.5039 -20.3838 -20.3838 -5.7994 -5.7126 -5.7094 -5.5883 -5.1258 -5.0422 -4.9298 -4.8509 -4.7600 -4.6477 -4.4691 -4.2661 -2.8089 -2.7786 -2.6242 -2.6025 1.1962 1.1971 2.0113 2.0900 2.3160 2.3422 2.3705 2.3775 2.3991 2.4142 3.3396 3.3609 10.6373 10.6431 11.5062 11.5075 11.7313 11.7386 12.0549 12.0681 k =-0.1959 0.2162 0.2918 ( 3488 PWs) bands (ev): -20.5095 -20.5095 -20.3786 -20.3786 -5.7814 -5.6933 -5.6868 -5.5825 -5.1120 -5.0321 -4.9212 -4.8300 -4.7787 -4.6599 -4.4754 -4.2670 -2.8342 -2.8087 -2.6481 -2.6231 1.1783 1.1793 2.0246 2.1029 2.2609 2.3090 2.3282 2.3289 2.4601 2.4606 3.3573 3.3788 10.5767 10.5820 11.4598 11.4611 11.6754 11.6803 12.1100 12.1210 k =-0.1880 0.2076 0.2801 ( 3490 PWs) bands (ev): -20.5150 -20.5150 -20.3735 -20.3735 -5.7661 -5.6748 -5.6603 -5.5792 -5.0955 -5.0229 -4.9116 -4.8120 -4.7946 -4.6703 -4.4801 -4.2674 -2.8650 -2.8438 -2.6665 -2.6389 1.1595 1.1606 2.0381 2.1154 2.1935 2.2497 2.2817 2.2883 2.5305 2.5314 3.3756 3.3972 10.5127 10.5175 11.3511 11.3549 11.6896 11.6921 12.1675 12.1763 k =-0.1802 0.1989 0.2684 ( 3506 PWs) bands (ev): -20.5205 -20.5205 -20.3685 -20.3685 -5.7539 -5.6535 -5.6336 -5.5776 -5.0771 -5.0146 -4.9018 -4.8161 -4.7886 -4.6787 -4.4829 -4.2672 -2.9016 -2.8839 -2.6788 -2.6497 1.1400 1.1412 2.0514 2.1205 2.1271 2.1735 2.2495 2.2522 2.6026 2.6036 3.3946 3.4162 10.4463 10.4508 11.2244 11.2293 11.7312 11.7327 12.2270 12.2334 k =-0.1724 0.1903 0.2567 ( 3492 PWs) bands (ev): -20.5257 -20.5257 -20.3636 -20.3636 -5.7445 -5.6295 -5.6096 -5.5743 -5.0576 -5.0073 -4.8919 -4.8307 -4.7724 -4.6847 -4.4837 -4.2664 -2.9436 -2.9284 -2.6852 -2.6557 1.1201 1.1214 2.0426 2.0669 2.0955 2.1365 2.2180 2.2202 2.6755 2.6765 3.4140 3.4356 10.3787 10.3828 11.0951 11.1005 11.7846 11.7856 12.2877 12.2916 k =-0.1645 0.1816 0.2451 ( 3492 PWs) bands (ev): -20.5309 -20.5309 -20.3589 -20.3589 -5.7376 -5.6032 -5.5975 -5.5596 -5.0377 -5.0008 -4.8823 -4.8443 -4.7573 -4.6883 -4.4821 -4.2651 -2.9900 -2.9765 -2.6865 -2.6574 1.0999 1.1012 1.9665 2.0165 2.0779 2.1382 2.1855 2.1982 2.7486 2.7497 3.4338 3.4552 10.3105 10.3142 10.9675 10.9732 11.8454 11.8462 12.3491 12.3504 k =-0.1567 0.1730 0.2334 ( 3492 PWs) bands (ev): -20.5359 -20.5359 -20.3543 -20.3543 -5.7327 -5.5978 -5.5752 -5.5329 -5.0186 -4.9955 -4.8733 -4.8559 -4.7440 -4.6893 -4.4780 -4.2633 -3.0401 -3.0276 -2.6833 -2.6555 1.0796 1.0810 1.8886 1.9370 2.0865 2.1234 2.1570 2.1926 2.8216 2.8228 3.4539 3.4750 10.2425 10.2459 10.8429 10.8488 11.9122 11.9127 12.4089 12.4105 k =-0.1488 0.1643 0.2217 ( 3488 PWs) bands (ev): -20.5408 -20.5408 -20.3498 -20.3498 -5.7291 -5.6021 -5.5459 -5.5025 -5.0015 -4.9912 -4.8647 -4.8647 -4.7323 -4.6878 -4.4715 -4.2610 -3.0929 -3.0811 -2.6762 -2.6502 1.0596 1.0609 1.8103 1.8573 2.0830 2.0964 2.1411 2.1991 2.8942 2.8954 3.4741 3.4949 10.1752 10.1784 10.7222 10.7281 11.9839 11.9843 12.4664 12.4711 k =-0.1410 0.1557 0.2101 ( 3488 PWs) bands (ev): -20.5455 -20.5455 -20.3456 -20.3456 -5.7267 -5.6079 -5.5157 -5.4705 -4.9882 -4.9878 -4.8697 -4.8564 -4.7219 -4.6839 -4.4627 -4.2584 -3.1479 -3.1365 -2.6659 -2.6419 1.0397 1.0411 1.7321 1.7777 2.0615 2.0654 2.1436 2.2095 2.9658 2.9671 3.4945 3.5147 10.1093 10.1121 10.6058 10.6117 12.0599 12.0601 12.5217 12.5297 k =-0.1332 0.1470 0.1984 ( 3488 PWs) bands (ev): -20.5500 -20.5500 -20.3414 -20.3414 -5.7251 -5.6144 -5.4850 -5.4379 -4.9863 -4.9790 -4.8698 -4.8483 -4.7125 -4.6778 -4.4518 -4.2554 -3.2047 -3.1935 -2.6527 -2.6309 1.0204 1.0217 1.6545 1.6986 2.0320 2.0333 2.1544 2.2211 3.0362 3.0375 3.5147 3.5344 10.0451 10.0477 10.4940 10.4999 12.1395 12.1396 12.5739 12.5853 k =-0.1253 0.1384 0.1867 ( 3482 PWs) bands (ev): -20.5543 -20.5543 -20.3375 -20.3375 -5.7241 -5.6214 -5.4539 -5.4050 -4.9856 -4.9755 -4.8648 -4.8401 -4.7033 -4.6699 -4.4394 -4.2521 -3.2629 -3.2517 -2.6370 -2.6175 1.0016 1.0028 1.5779 1.6205 2.0008 2.0012 2.1677 2.2330 3.1050 3.1064 3.5348 3.5538 9.9830 9.9854 10.3871 10.3929 12.2220 12.2223 12.6213 12.6360 k =-0.1175 0.1297 0.1751 ( 3478 PWs) bands (ev): -20.5584 -20.5584 -20.3338 -20.3338 -5.7235 -5.6285 -5.4230 -5.3722 -4.9859 -4.9764 -4.8561 -4.8316 -4.6938 -4.6603 -4.4256 -4.2487 -3.3222 -3.3109 -2.6190 -2.6019 0.9834 0.9846 1.5027 1.5436 1.9694 1.9695 2.1816 2.2448 3.1719 3.1733 3.5546 3.5729 9.9234 9.9256 10.2854 10.2910 12.3067 12.3074 12.6621 12.6794 k =-0.1097 0.1211 0.1634 ( 3470 PWs) bands (ev): -20.5623 -20.5623 -20.3302 -20.3302 -5.7233 -5.6357 -5.3924 -5.3398 -4.9870 -4.9800 -4.8455 -4.8227 -4.6832 -4.6492 -4.4111 -4.2453 -3.3823 -3.3709 -2.5993 -2.5845 0.9661 0.9671 1.4293 1.4684 1.9385 1.9386 2.1958 2.2562 3.2365 3.2380 3.5740 3.5914 9.8666 9.8685 10.1890 10.1945 12.3930 12.3943 12.6945 12.7127 k =-0.1018 0.1124 0.1517 ( 3471 PWs) bands (ev): -20.5660 -20.5660 -20.3269 -20.3269 -5.7232 -5.6428 -5.3625 -5.3083 -4.9887 -4.9849 -4.8343 -4.8133 -4.6709 -4.6365 -4.3960 -4.2418 -3.4430 -3.4315 -2.5781 -2.5656 0.9496 0.9505 1.3580 1.3952 1.9086 1.9087 2.2098 2.2672 3.2983 3.2999 3.5929 3.6094 9.8127 9.8145 10.0983 10.1036 12.4799 12.4823 12.7167 12.7334 k =-0.0940 0.1038 0.1400 ( 3467 PWs) bands (ev): -20.5694 -20.5694 -20.3238 -20.3238 -5.7232 -5.6498 -5.3336 -5.2780 -4.9910 -4.9904 -4.8235 -4.8034 -4.6565 -4.6223 -4.3808 -4.2385 -3.5040 -3.4923 -2.5559 -2.5455 0.9340 0.9348 1.2894 1.3246 1.8799 1.8800 2.2235 2.2776 3.3572 3.3589 3.6113 3.6267 9.7621 9.7638 10.0133 10.0184 12.5660 12.5707 12.7287 12.7409 k =-0.0862 0.0951 0.1284 ( 3459 PWs) bands (ev): -20.5726 -20.5726 -20.3209 -20.3209 -5.7233 -5.6566 -5.3060 -5.2496 -4.9959 -4.9936 -4.8132 -4.7933 -4.6396 -4.6063 -4.3657 -4.2355 -3.5653 -3.5533 -2.5330 -2.5246 0.9195 0.9201 1.2240 1.2569 1.8528 1.8529 2.2368 2.2873 3.4128 3.4145 3.6288 3.6430 9.7150 9.7164 9.9344 9.9391 12.6465 12.6585 12.7354 12.7368 k =-0.0783 0.0865 0.1167 ( 3459 PWs) bands (ev): -20.5756 -20.5756 -20.3182 -20.3182 -5.7232 -5.6632 -5.2801 -5.2234 -5.0011 -4.9963 -4.8036 -4.7832 -4.6200 -4.5882 -4.3508 -4.2328 -3.6265 -3.6142 -2.5098 -2.5032 0.9061 0.9065 1.1622 1.1927 1.8274 1.8274 2.2495 2.2962 3.4646 3.4664 3.6455 3.6584 9.6714 9.6727 9.8616 9.8661 12.6930 12.7243 12.7451 12.7664 k =-0.0705 0.0778 0.1050 ( 3459 PWs) bands (ev): -20.5783 -20.5783 -20.3158 -20.3158 -5.7231 -5.6695 -5.2559 -5.2000 -5.0058 -4.9992 -4.7945 -4.7734 -4.5975 -4.5676 -4.3364 -4.2305 -3.6874 -3.6747 -2.4870 -2.4820 0.8938 0.8939 1.1044 1.1323 1.8037 1.8037 2.2616 2.3043 3.5124 3.5145 3.6613 3.6728 9.6316 9.6328 9.7952 9.7993 12.6902 12.7067 12.8289 12.8382 k =-0.0627 0.0692 0.0934 ( 3461 PWs) bands (ev): -20.5807 -20.5807 -20.3136 -20.3136 -5.7228 -5.6755 -5.2338 -5.1796 -5.0099 -5.0020 -4.7859 -4.7643 -4.5721 -4.5442 -4.3227 -4.2288 -3.7478 -3.7348 -2.4649 -2.4612 0.8825 0.8827 1.0513 1.0764 1.7821 1.7821 2.2730 2.3114 3.5558 3.5581 3.6760 3.6860 9.5957 9.5967 9.7353 9.7391 12.6752 12.6862 12.9090 12.9152 k =-0.0548 0.0605 0.0817 ( 3455 PWs) bands (ev): -20.5828 -20.5828 -20.3117 -20.3117 -5.7223 -5.6811 -5.2138 -5.1626 -5.0132 -5.0047 -4.7775 -4.7562 -4.5437 -4.5178 -4.3097 -4.2277 -3.8073 -3.7940 -2.4440 -2.4414 0.8722 0.8728 1.0033 1.0254 1.7627 1.7627 2.2835 2.3175 3.5945 3.5971 3.6898 3.6981 9.5638 9.5646 9.6821 9.6855 12.6570 12.6650 12.9838 12.9886 k =-0.0470 0.0519 0.0700 ( 3453 PWs) bands (ev): -20.5847 -20.5847 -20.3100 -20.3100 -5.7216 -5.6864 -5.1960 -5.1491 -5.0159 -5.0072 -4.7696 -4.7493 -4.5124 -4.4885 -4.2975 -4.2274 -3.8657 -3.8520 -2.4247 -2.4231 0.8631 0.8642 0.9610 0.9797 1.7456 1.7456 2.2932 2.3226 3.6281 3.6310 3.7025 3.7091 9.5359 9.5367 9.6358 9.6387 12.6384 12.6443 13.0515 13.0555 k =-0.0392 0.0432 0.0584 ( 3449 PWs) bands (ev): -20.5863 -20.5863 -20.3086 -20.3086 -5.7205 -5.6914 -5.1803 -5.1391 -5.0178 -5.0096 -4.7623 -4.7438 -4.4786 -4.4565 -4.2863 -4.2279 -3.9223 -3.9084 -2.4076 -2.4066 0.8551 0.8567 0.9249 0.9399 1.7309 1.7309 2.3019 2.3266 3.6563 3.6596 3.7143 3.7190 9.5122 9.5128 9.5964 9.5988 12.6209 12.6252 13.1103 13.1137 k =-0.0313 0.0346 0.0467 ( 3443 PWs) bands (ev): -20.5876 -20.5876 -20.3074 -20.3074 -5.7192 -5.6960 -5.1668 -5.1323 -5.0190 -5.0118 -4.7555 -4.7398 -4.4426 -4.4226 -4.2761 -4.2292 -3.9764 -3.9625 -2.3929 -2.3924 0.8480 0.8505 0.8955 0.9066 1.7188 1.7188 2.3095 2.3295 3.6786 3.6822 3.7252 3.7280 9.4928 9.4933 9.5640 9.5660 12.6055 12.6086 13.1586 13.1614 k =-0.0235 0.0259 0.0350 ( 3437 PWs) bands (ev): -20.5887 -20.5887 -20.3065 -20.3065 -5.7176 -5.7002 -5.1553 -5.1286 -5.0195 -5.0138 -4.7496 -4.7373 -4.4058 -4.3881 -4.2670 -4.2317 -4.0265 -4.0131 -2.3811 -2.3809 0.8416 0.8452 0.8734 0.8802 1.7092 1.7093 2.3161 2.3312 3.6950 3.6986 3.7350 3.7363 9.4776 9.4780 9.5388 9.5403 12.5929 12.5951 13.1956 13.1977 k =-0.0157 0.0173 0.0233 ( 3433 PWs) bands (ev): -20.5894 -20.5894 -20.3058 -20.3058 -5.7156 -5.7040 -5.1458 -5.1275 -5.0195 -5.0155 -4.7446 -4.7362 -4.3702 -4.3560 -4.2592 -4.2353 -4.0697 -4.0580 -2.3725 -2.3724 0.8360 0.8404 0.8591 0.8616 1.7024 1.7024 2.3216 2.3317 3.7061 3.7089 3.7431 3.7435 9.4667 9.4670 9.5208 9.5218 12.5836 12.5850 13.2212 13.2226 k =-0.0078 0.0086 0.0117 ( 3421 PWs) bands (ev): -20.5898 -20.5898 -20.3054 -20.3054 -5.7133 -5.7075 -5.1382 -5.1289 -5.0190 -5.0169 -4.7407 -4.7364 -4.3404 -4.3319 -4.2525 -4.2403 -4.1001 -4.0926 -2.3672 -2.3672 0.8320 0.8353 0.8517 0.8519 1.6983 1.6983 2.3259 2.3310 3.7126 3.7142 3.7485 3.7486 9.4602 9.4604 9.5101 9.5106 12.5781 12.5788 13.2363 13.2370 k = 0.0000 0.0000 0.0000 ( 3423 PWs) bands (ev): -20.5900 -20.5900 -20.3053 -20.3053 -5.7106 -5.7106 -5.1325 -5.1325 -5.0181 -5.0181 -4.7379 -4.7379 -4.3252 -4.3252 -4.2464 -4.2464 -4.1089 -4.1089 -2.3654 -2.3654 0.8316 0.8316 0.8494 0.8494 1.6969 1.6969 2.3290 2.3290 3.7153 3.7153 3.7504 3.7504 9.4581 9.4581 9.5067 9.5067 12.5764 12.5764 13.2415 13.2415 k = 0.0000 0.0000 0.0000 ( 3423 PWs) bands (ev): -20.5900 -20.5900 -20.3053 -20.3053 -5.7106 -5.7106 -5.1325 -5.1325 -5.0181 -5.0181 -4.7379 -4.7379 -4.3252 -4.3252 -4.2464 -4.2464 -4.1089 -4.1089 -2.3654 -2.3654 0.8316 0.8316 0.8494 0.8494 1.6969 1.6969 2.3290 2.3290 3.7153 3.7153 3.7504 3.7504 9.4581 9.4581 9.5067 9.5067 12.5764 12.5764 13.2415 13.2415 k = 0.0122 0.0110 0.0000 ( 3423 PWs) bands (ev): -20.5899 -20.5899 -20.3053 -20.3053 -5.7108 -5.7108 -5.1362 -5.1362 -5.0194 -5.0194 -4.7366 -4.7366 -4.3419 -4.3419 -4.2254 -4.2254 -4.1086 -4.1086 -2.3664 -2.3664 0.8328 0.8328 0.8508 0.8508 1.6991 1.6991 2.3268 2.3268 3.7148 3.7148 3.7499 3.7499 9.4341 9.4341 9.5347 9.5347 12.5794 12.5794 13.2372 13.2372 k = 0.0244 0.0221 0.0000 ( 3423 PWs) bands (ev): -20.5897 -20.5897 -20.3055 -20.3055 -5.7117 -5.7117 -5.1473 -5.1473 -5.0229 -5.0229 -4.7326 -4.7326 -4.3715 -4.3715 -4.1831 -4.1831 -4.1078 -4.1078 -2.3692 -2.3692 0.8364 0.8364 0.8549 0.8549 1.7056 1.7056 2.3203 2.3203 3.7136 3.7136 3.7486 3.7486 9.3990 9.3990 9.5819 9.5819 12.5882 12.5882 13.2245 13.2245 k = 0.0366 0.0331 0.0000 ( 3424 PWs) bands (ev): -20.5892 -20.5892 -20.3058 -20.3058 -5.7131 -5.7131 -5.1657 -5.1657 -5.0280 -5.0280 -4.7265 -4.7265 -4.4004 -4.4004 -4.1335 -4.1335 -4.1062 -4.1062 -2.3738 -2.3738 0.8423 0.8423 0.8617 0.8617 1.7165 1.7165 2.3095 2.3095 3.7115 3.7115 3.7463 3.7463 9.3660 9.3660 9.6350 9.6350 12.6028 12.6028 13.2036 13.2036 k = 0.0488 0.0442 0.0000 ( 3440 PWs) bands (ev): -20.5887 -20.5887 -20.3063 -20.3063 -5.7150 -5.7150 -5.1911 -5.1911 -5.0340 -5.0340 -4.7188 -4.7188 -4.4260 -4.4260 -4.1059 -4.1059 -4.0778 -4.0778 -2.3802 -2.3802 0.8505 0.8505 0.8711 0.8711 1.7317 1.7317 2.2944 2.2944 3.7086 3.7086 3.7431 3.7431 9.3364 9.3364 9.6927 9.6927 12.6229 12.6229 13.1750 13.1750 k = 0.0610 0.0552 0.0000 ( 3448 PWs) bands (ev): -20.5879 -20.5879 -20.3069 -20.3069 -5.7176 -5.7176 -5.2226 -5.2226 -5.0406 -5.0406 -4.7100 -4.7100 -4.4477 -4.4477 -4.1034 -4.1034 -4.0207 -4.0207 -2.3884 -2.3884 0.8610 0.8610 0.8831 0.8831 1.7510 1.7510 2.2752 2.2752 3.7049 3.7049 3.7390 3.7390 9.3106 9.3106 9.7546 9.7546 12.6483 12.6483 13.1393 13.1393 k = 0.0732 0.0663 0.0000 ( 3448 PWs) bands (ev): -20.5870 -20.5870 -20.3075 -20.3075 -5.7207 -5.7207 -5.2592 -5.2592 -5.0477 -5.0477 -4.7005 -4.7005 -4.4654 -4.4654 -4.1008 -4.1008 -3.9605 -3.9605 -2.3981 -2.3981 0.8738 0.8738 0.8977 0.8977 1.7743 1.7743 2.2519 2.2519 3.7004 3.7004 3.7341 3.7341 9.2886 9.2886 9.8208 9.8208 12.6785 12.6785 13.0972 13.0972 k = 0.0854 0.0773 0.0000 ( 3464 PWs) bands (ev): -20.5860 -20.5860 -20.3084 -20.3084 -5.7244 -5.7244 -5.3000 -5.3000 -5.0552 -5.0552 -4.6908 -4.6908 -4.4793 -4.4793 -4.0979 -4.0979 -3.8983 -3.8983 -2.4094 -2.4094 0.8887 0.8887 0.9146 0.9146 1.8015 1.8015 2.2247 2.2247 3.6952 3.6952 3.7284 3.7284 9.2704 9.2704 9.8910 9.8910 12.7128 12.7128 13.0495 13.0495 k = 0.0976 0.0884 0.0000 ( 3480 PWs) bands (ev): -20.5848 -20.5848 -20.3093 -20.3093 -5.7286 -5.7286 -5.3439 -5.3439 -5.0632 -5.0632 -4.6811 -4.6811 -4.4895 -4.4895 -4.0945 -4.0945 -3.8342 -3.8342 -2.4221 -2.4221 0.9058 0.9058 0.9338 0.9338 1.8325 1.8325 2.1937 2.1937 3.6893 3.6893 3.7219 3.7219 9.2561 9.2561 9.9652 9.9652 12.7501 12.7501 12.9974 12.9974 k = 0.1098 0.0994 0.0000 ( 3484 PWs) bands (ev): -20.5835 -20.5835 -20.3103 -20.3103 -5.7335 -5.7335 -5.3901 -5.3901 -5.0718 -5.0718 -4.6716 -4.6716 -4.4964 -4.4964 -4.0908 -4.0908 -3.7688 -3.7688 -2.4361 -2.4361 0.9250 0.9250 0.9553 0.9553 1.8670 1.8670 2.1590 2.1590 3.6826 3.6826 3.7146 3.7146 9.2455 9.2455 10.0434 10.0434 12.7874 12.7874 12.9430 12.9430 k = 0.1220 0.1105 0.0000 ( 3480 PWs) bands (ev): -20.5820 -20.5820 -20.3114 -20.3114 -5.7390 -5.7390 -5.4379 -5.4379 -5.0808 -5.0808 -4.6626 -4.6626 -4.4999 -4.4999 -4.0868 -4.0868 -3.7023 -3.7023 -2.4513 -2.4513 0.9462 0.9462 0.9789 0.9789 1.9049 1.9049 2.1208 2.1208 3.6754 3.6754 3.7066 3.7066 9.2388 9.2388 10.1255 10.1255 12.8136 12.8136 12.8958 12.8958 k = 0.1341 0.1215 0.0000 ( 3480 PWs) bands (ev): -20.5804 -20.5804 -20.3127 -20.3127 -5.7453 -5.7453 -5.4866 -5.4866 -5.0903 -5.0903 -4.6543 -4.6543 -4.5004 -4.5004 -4.0825 -4.0825 -3.6348 -3.6348 -2.4675 -2.4675 0.9692 0.9692 1.0045 1.0045 1.9459 1.9459 2.0794 2.0794 3.6675 3.6675 3.6980 3.6980 9.2359 9.2359 10.2112 10.2112 12.7891 12.7891 12.8905 12.8905 k = 0.1463 0.1325 0.0000 ( 3488 PWs) bands (ev): -20.5787 -20.5787 -20.3140 -20.3140 -5.7524 -5.7524 -5.5355 -5.5355 -5.1003 -5.1003 -4.6468 -4.6468 -4.4979 -4.4979 -4.0780 -4.0780 -3.5667 -3.5667 -2.4847 -2.4847 0.9939 0.9939 1.0318 1.0318 1.9898 1.9898 2.0348 2.0348 3.6591 3.6591 3.6888 3.6888 9.2368 9.2368 10.3006 10.3006 12.7286 12.7286 12.8821 12.8821 k = 0.1585 0.1436 0.0000 ( 3496 PWs) bands (ev): -20.5769 -20.5769 -20.3154 -20.3154 -5.7607 -5.7607 -5.5840 -5.5840 -5.1107 -5.1107 -4.6401 -4.6401 -4.4928 -4.4928 -4.0731 -4.0731 -3.4981 -3.4981 -2.5026 -2.5026 1.0202 1.0202 1.0609 1.0609 1.9873 1.9873 2.0364 2.0364 3.6502 3.6502 3.6789 3.6789 9.2414 9.2414 10.3933 10.3933 12.6594 12.6594 12.8076 12.8076 k = 0.1707 0.1546 0.0000 ( 3488 PWs) bands (ev): -20.5749 -20.5749 -20.3169 -20.3169 -5.7708 -5.7708 -5.6309 -5.6309 -5.1215 -5.1215 -4.6341 -4.6341 -4.4852 -4.4852 -4.0681 -4.0681 -3.4291 -3.4291 -2.5211 -2.5211 1.0480 1.0480 1.0916 1.0916 1.9372 1.9372 2.0855 2.0855 3.6409 3.6409 3.6687 3.6687 9.2497 9.2497 10.4891 10.4891 12.5850 12.5850 12.7316 12.7316 k = 0.1829 0.1657 0.0000 ( 3492 PWs) bands (ev): -20.5729 -20.5729 -20.3184 -20.3184 -5.7840 -5.7840 -5.6748 -5.6748 -5.1326 -5.1326 -4.6287 -4.6287 -4.4755 -4.4755 -4.0629 -4.0629 -3.3599 -3.3599 -2.5401 -2.5401 1.0770 1.0770 1.1236 1.1236 1.8846 1.8846 2.1367 2.1367 3.6311 3.6311 3.6579 3.6579 9.2616 9.2616 10.5876 10.5876 12.5041 12.5041 12.6548 12.6548 k = 0.1951 0.1767 0.0000 ( 3492 PWs) bands (ev): -20.5708 -20.5708 -20.3200 -20.3200 -5.8030 -5.8030 -5.7124 -5.7124 -5.1439 -5.1439 -4.6239 -4.6239 -4.4640 -4.4640 -4.0576 -4.0576 -3.2906 -3.2906 -2.5594 -2.5594 1.1072 1.1072 1.1568 1.1568 1.8299 1.8299 2.1897 2.1897 3.6210 3.6210 3.6468 3.6468 9.2772 9.2772 10.6884 10.6884 12.4117 12.4117 12.5511 12.5511 k = 0.2073 0.1878 0.0000 ( 3500 PWs) bands (ev): -20.5687 -20.5687 -20.3217 -20.3217 -5.8309 -5.8309 -5.7407 -5.7407 -5.1554 -5.1554 -4.6194 -4.6194 -4.4510 -4.4510 -4.0521 -4.0521 -3.2214 -3.2214 -2.5790 -2.5790 1.1384 1.1384 1.1910 1.1910 1.7732 1.7732 2.2444 2.2444 3.6106 3.6106 3.6353 3.6353 9.2963 9.2963 10.7909 10.7909 12.3015 12.3015 12.4469 12.4469 k = 0.2195 0.1988 0.0000 ( 3500 PWs) bands (ev): -20.5664 -20.5664 -20.3234 -20.3234 -5.8670 -5.8670 -5.7600 -5.7600 -5.1671 -5.1671 -4.6152 -4.6152 -4.4368 -4.4368 -4.0465 -4.0465 -3.1524 -3.1524 -2.5987 -2.5987 1.1704 1.1704 1.2261 1.2261 1.7148 1.7148 2.3004 2.3004 3.6000 3.6000 3.6236 3.6236 9.3190 9.3190 10.8943 10.8943 12.1762 12.1762 12.3584 12.3584 k = 0.2317 0.2099 0.0000 ( 3500 PWs) bands (ev): -20.5642 -20.5642 -20.3252 -20.3252 -5.9075 -5.9075 -5.7738 -5.7738 -5.1787 -5.1787 -4.6112 -4.6112 -4.4217 -4.4217 -4.0410 -4.0410 -3.0838 -3.0838 -2.6184 -2.6184 1.2030 1.2030 1.2618 1.2618 1.6550 1.6550 2.3575 2.3575 3.5892 3.5892 3.6116 3.6116 9.3451 9.3451 10.9976 10.9976 12.0449 12.0449 12.2790 12.2790 k = 0.2439 0.2209 0.0000 ( 3500 PWs) bands (ev): -20.5618 -20.5618 -20.3269 -20.3269 -5.9495 -5.9495 -5.7851 -5.7851 -5.1904 -5.1904 -4.6072 -4.6072 -4.4059 -4.4059 -4.0353 -4.0353 -3.0156 -3.0156 -2.6379 -2.6379 1.2361 1.2361 1.2980 1.2980 1.5941 1.5941 2.4153 2.4153 3.5783 3.5783 3.5996 3.5996 9.3747 9.3747 11.0990 11.0990 11.9142 11.9142 12.2044 12.2044 k = 0.2561 0.2320 0.0000 ( 3508 PWs) bands (ev): -20.5595 -20.5595 -20.3287 -20.3287 -5.9915 -5.9915 -5.7949 -5.7949 -5.2020 -5.2020 -4.6034 -4.6034 -4.3895 -4.3895 -4.0297 -4.0297 -2.9481 -2.9481 -2.6572 -2.6572 1.2694 1.2694 1.3344 1.3344 1.5323 1.5323 2.4736 2.4736 3.5673 3.5673 3.5875 3.5875 9.4075 9.4075 11.1959 11.1959 11.7885 11.7885 12.1328 12.1328 k = 0.2683 0.2430 0.0000 ( 3496 PWs) bands (ev): -20.5572 -20.5572 -20.3305 -20.3305 -6.0327 -6.0327 -5.8041 -5.8041 -5.2135 -5.2135 -4.5996 -4.5996 -4.3728 -4.3728 -4.0242 -4.0242 -2.8813 -2.8813 -2.6761 -2.6761 1.3027 1.3027 1.3708 1.3708 1.4702 1.4702 2.5321 2.5321 3.5564 3.5564 3.5754 3.5754 9.4437 9.4437 11.2819 11.2819 11.6739 11.6739 12.0638 12.0638 k = 0.2805 0.2540 0.0000 ( 3480 PWs) bands (ev): -20.5548 -20.5548 -20.3323 -20.3323 -6.0727 -6.0727 -5.8127 -5.8127 -5.2247 -5.2247 -4.5958 -4.5958 -4.3558 -4.3558 -4.0187 -4.0187 -2.8154 -2.8154 -2.6945 -2.6945 1.3359 1.3359 1.4019 1.4019 1.4129 1.4129 2.5903 2.5903 3.5456 3.5456 3.5635 3.5635 9.4829 9.4829 11.3368 11.3368 11.5895 11.5895 11.9970 11.9970 k = 0.2927 0.2651 0.0000 ( 3488 PWs) bands (ev): -20.5525 -20.5525 -20.3341 -20.3341 -6.1113 -6.1113 -5.8209 -5.8209 -5.2357 -5.2357 -4.5921 -4.5921 -4.3389 -4.3389 -4.0133 -4.0133 -2.7507 -2.7507 -2.7127 -2.7127 1.3434 1.3434 1.3698 1.3698 1.4437 1.4437 2.6481 2.6481 3.5350 3.5350 3.5517 3.5517 9.5253 9.5253 11.3161 11.3161 11.5780 11.5780 11.9326 11.9326 k = 0.3049 0.2761 0.0000 ( 3484 PWs) bands (ev): -20.5502 -20.5502 -20.3359 -20.3359 -6.1482 -6.1482 -5.8287 -5.8287 -5.2464 -5.2464 -4.5885 -4.5885 -4.3220 -4.3220 -4.0081 -4.0081 -2.7300 -2.7300 -2.6871 -2.6871 1.2818 1.2818 1.4017 1.4017 1.4790 1.4790 2.7050 2.7050 3.5246 3.5246 3.5401 3.5401 9.5706 9.5706 11.2345 11.2345 11.6223 11.6223 11.8706 11.8706 k = 0.3171 0.2872 0.0000 ( 3484 PWs) bands (ev): -20.5480 -20.5480 -20.3376 -20.3376 -6.1834 -6.1834 -5.8363 -5.8363 -5.2567 -5.2567 -4.5849 -4.5849 -4.3054 -4.3054 -4.0030 -4.0030 -2.7466 -2.7466 -2.6251 -2.6251 1.2202 1.2202 1.4333 1.4333 1.5135 1.5135 2.7608 2.7608 3.5144 3.5144 3.5288 3.5288 9.6188 9.6188 11.1377 11.1377 11.6739 11.6739 11.8111 11.8111 k = 0.3293 0.2982 0.0000 ( 3484 PWs) bands (ev): -20.5458 -20.5458 -20.3393 -20.3393 -6.2168 -6.2168 -5.8435 -5.8435 -5.2665 -5.2665 -4.5815 -4.5815 -4.2892 -4.2892 -3.9981 -3.9981 -2.7626 -2.7626 -2.5647 -2.5647 1.1597 1.1597 1.4640 1.4640 1.5470 1.5470 2.8151 2.8151 3.5046 3.5046 3.5179 3.5179 9.6696 9.6696 11.0402 11.0402 11.7153 11.7153 11.7544 11.7544 k = 0.3415 0.3093 0.0000 ( 3484 PWs) bands (ev): -20.5437 -20.5437 -20.3410 -20.3410 -6.2482 -6.2482 -5.8504 -5.8504 -5.2759 -5.2759 -4.5781 -4.5781 -4.2735 -4.2735 -3.9934 -3.9934 -2.7776 -2.7776 -2.5064 -2.5064 1.1006 1.1006 1.4936 1.4936 1.5794 1.5794 2.8675 2.8675 3.4953 3.4953 3.5074 3.5074 9.7229 9.7229 10.9463 10.9463 11.7007 11.7007 11.7378 11.7378 k = 0.3537 0.3203 0.0000 ( 3484 PWs) bands (ev): -20.5417 -20.5417 -20.3426 -20.3426 -6.2775 -6.2775 -5.8569 -5.8569 -5.2848 -5.2848 -4.5750 -4.5750 -4.2584 -4.2584 -3.9890 -3.9890 -2.7918 -2.7918 -2.4502 -2.4502 1.0432 1.0432 1.5220 1.5220 1.6103 1.6103 2.9178 2.9178 3.4863 3.4863 3.4974 3.4974 9.7786 9.7786 10.8574 10.8574 11.6500 11.6500 11.6840 11.6840 k = 0.3659 0.3314 0.0000 ( 3504 PWs) bands (ev): -20.5397 -20.5397 -20.3441 -20.3441 -6.3047 -6.3047 -5.8630 -5.8630 -5.2931 -5.2931 -4.5719 -4.5719 -4.2440 -4.2440 -3.9848 -3.9848 -2.8051 -2.8051 -2.3967 -2.3967 0.9880 0.9880 1.5488 1.5488 1.6395 1.6395 2.9656 2.9656 3.4779 3.4779 3.4879 3.4879 9.8363 9.8363 10.7745 10.7745 11.6027 11.6027 11.6330 11.6330 k = 0.3780 0.3424 0.0000 ( 3504 PWs) bands (ev): -20.5379 -20.5379 -20.3455 -20.3455 -6.3298 -6.3298 -5.8686 -5.8686 -5.3009 -5.3009 -4.5691 -4.5691 -4.2304 -4.2304 -3.9809 -3.9809 -2.8174 -2.8174 -2.3458 -2.3458 0.9354 0.9354 1.5740 1.5740 1.6670 1.6670 3.0106 3.0106 3.4701 3.4701 3.4791 3.4791 9.8957 9.8957 10.6978 10.6978 11.5588 11.5588 11.5857 11.5857 k = 0.3902 0.3534 0.0000 ( 3516 PWs) bands (ev): -20.5362 -20.5362 -20.3468 -20.3468 -6.3526 -6.3526 -5.8738 -5.8738 -5.3080 -5.3080 -4.5665 -4.5665 -4.2179 -4.2179 -3.9773 -3.9773 -2.8286 -2.8286 -2.2982 -2.2982 0.8859 0.8859 1.5973 1.5973 1.6924 1.6924 3.0524 3.0524 3.4627 3.4627 3.4708 3.4708 9.9564 9.9564 10.6279 10.6279 11.5185 11.5185 11.5423 11.5423 k = 0.4024 0.3645 0.0000 ( 3500 PWs) bands (ev): -20.5347 -20.5347 -20.3480 -20.3480 -6.3731 -6.3731 -5.8786 -5.8786 -5.3144 -5.3144 -4.5641 -4.5641 -4.2063 -4.2063 -3.9740 -3.9740 -2.8387 -2.8387 -2.2541 -2.2541 0.8400 0.8400 1.6188 1.6188 1.7158 1.7158 3.0908 3.0908 3.4562 3.4562 3.4633 3.4633 10.0179 10.0179 10.5650 10.5650 11.4821 11.4821 11.5029 11.5029 k = 0.4146 0.3755 0.0000 ( 3500 PWs) bands (ev): -20.5333 -20.5333 -20.3491 -20.3491 -6.3913 -6.3913 -5.8828 -5.8828 -5.3202 -5.3202 -4.5619 -4.5619 -4.1959 -4.1959 -3.9711 -3.9711 -2.8478 -2.8478 -2.2140 -2.2140 0.7980 0.7980 1.6380 1.6380 1.7367 1.7367 3.1255 3.1255 3.4504 3.4504 3.4566 3.4566 10.0793 10.0793 10.5093 10.5093 11.4496 11.4496 11.4677 11.4677 k = 0.4268 0.3866 0.0000 ( 3508 PWs) bands (ev): -20.5321 -20.5321 -20.3501 -20.3501 -6.4071 -6.4071 -5.8865 -5.8865 -5.3252 -5.3252 -4.5600 -4.5600 -4.1867 -4.1867 -3.9685 -3.9685 -2.8557 -2.8557 -2.1782 -2.1782 0.7604 0.7604 1.6549 1.6549 1.7552 1.7552 3.1561 3.1561 3.4452 3.4452 3.4506 3.4506 10.1396 10.1396 10.4612 10.4612 11.4212 11.4212 11.4368 11.4368 k = 0.4390 0.3976 0.0000 ( 3500 PWs) bands (ev): -20.5310 -20.5310 -20.3509 -20.3509 -6.4206 -6.4206 -5.8897 -5.8897 -5.3295 -5.3295 -4.5583 -4.5583 -4.1788 -4.1788 -3.9663 -3.9663 -2.8624 -2.8624 -2.1470 -2.1470 0.7276 0.7276 1.6695 1.6695 1.7711 1.7711 3.1825 3.1825 3.4409 3.4409 3.4455 3.4455 10.1970 10.1970 10.4212 10.4212 11.3969 11.3969 11.4100 11.4100 k = 0.4512 0.4087 0.0000 ( 3492 PWs) bands (ev): -20.5301 -20.5301 -20.3516 -20.3516 -6.4316 -6.4316 -5.8923 -5.8923 -5.3330 -5.3330 -4.5570 -4.5570 -4.1723 -4.1723 -3.9645 -3.9645 -2.8679 -2.8679 -2.1209 -2.1209 0.7002 0.7002 1.6816 1.6816 1.7843 1.7843 3.2045 3.2045 3.4374 3.4374 3.4412 3.4412 10.2486 10.2486 10.3904 10.3904 11.3571 11.3571 11.3772 11.3772 k = 0.4634 0.4197 0.0000 ( 3500 PWs) bands (ev): -20.5294 -20.5294 -20.3521 -20.3521 -6.4403 -6.4403 -5.8944 -5.8944 -5.3358 -5.3358 -4.5559 -4.5559 -4.1671 -4.1671 -3.9630 -3.9630 -2.8722 -2.8722 -2.1003 -2.1003 0.6784 0.6784 1.6910 1.6910 1.7946 1.7946 3.2217 3.2217 3.4346 3.4346 3.4378 3.4378 10.2883 10.2883 10.3726 10.3726 11.3033 11.3033 11.3616 11.3616 k = 0.4756 0.4308 0.0000 ( 3500 PWs) bands (ev): -20.5289 -20.5289 -20.3525 -20.3525 -6.4464 -6.4464 -5.8959 -5.8959 -5.3378 -5.3378 -4.5551 -4.5551 -4.1634 -4.1634 -3.9620 -3.9620 -2.8753 -2.8753 -2.0853 -2.0853 0.6626 0.6626 1.6978 1.6978 1.8020 1.8020 3.2341 3.2341 3.4327 3.4327 3.4353 3.4353 10.3056 10.3056 10.3751 10.3751 11.2602 11.2602 11.3505 11.3505 k = 0.4878 0.4418 0.0000 ( 3500 PWs) bands (ev): -20.5286 -20.5286 -20.3528 -20.3528 -6.4501 -6.4501 -5.8968 -5.8968 -5.3390 -5.3390 -4.5547 -4.5547 -4.1612 -4.1612 -3.9614 -3.9614 -2.8772 -2.8772 -2.0762 -2.0762 0.6530 0.6530 1.7020 1.7020 1.8065 1.8065 3.2416 3.2416 3.4316 3.4316 3.4337 3.4337 10.3058 10.3058 10.3889 10.3889 11.2319 11.2319 11.3438 11.3438 k = 0.5000 0.4529 0.0000 ( 3508 PWs) bands (ev): -20.5285 -20.5285 -20.3528 -20.3528 -6.4514 -6.4514 -5.8971 -5.8971 -5.3394 -5.3394 -4.5545 -4.5545 -4.1604 -4.1604 -3.9612 -3.9612 -2.8778 -2.8778 -2.0732 -2.0732 0.6498 0.6498 1.7033 1.7033 1.8080 1.8080 3.2440 3.2440 3.4312 3.4312 3.4332 3.4332 10.3044 10.3044 10.3953 10.3953 11.2221 11.2221 11.3416 11.3416 k = 0.5000 0.4529 0.0000 ( 3508 PWs) bands (ev): -20.5285 -20.5285 -20.3528 -20.3528 -6.4514 -6.4514 -5.8971 -5.8971 -5.3394 -5.3394 -4.5545 -4.5545 -4.1604 -4.1604 -3.9612 -3.9612 -2.8778 -2.8778 -2.0732 -2.0732 0.6498 0.6498 1.7033 1.7033 1.8080 1.8080 3.2440 3.2440 3.4312 3.4312 3.4332 3.4332 10.3044 10.3044 10.3953 10.3953 11.2221 11.2221 11.3416 11.3416 k = 0.4922 0.4614 0.0116 ( 3512 PWs) bands (ev): -20.5284 -20.5284 -20.3530 -20.3530 -6.4521 -6.4492 -5.8983 -5.8957 -5.3397 -5.3393 -4.5582 -4.5526 -4.1632 -4.1582 -3.9625 -3.9619 -2.8761 -2.8761 -2.0755 -2.0727 0.6515 0.6515 1.7018 1.7044 1.8077 1.8077 3.2436 3.2437 3.4296 3.4304 3.4324 3.4330 10.3047 10.3055 10.3972 10.3973 11.2233 11.2235 11.3440 11.3447 k = 0.4845 0.4700 0.0231 ( 3502 PWs) bands (ev): -20.5280 -20.5280 -20.3534 -20.3534 -6.4512 -6.4454 -5.8995 -5.8943 -5.3403 -5.3396 -4.5635 -4.5523 -4.1667 -4.1565 -3.9658 -3.9645 -2.8709 -2.8709 -2.0797 -2.0741 0.6568 0.6569 1.6999 1.7051 1.8068 1.8068 3.2426 3.2427 3.4253 3.4259 3.4309 3.4331 10.3063 10.3079 10.4029 10.4032 11.2275 11.2278 11.3507 11.3509 k = 0.4767 0.4786 0.0347 ( 3494 PWs) bands (ev): -20.5273 -20.5273 -20.3541 -20.3541 -6.4488 -6.4402 -5.9006 -5.8928 -5.3411 -5.3401 -4.5704 -4.5537 -4.1708 -4.1555 -3.9711 -3.9692 -2.8623 -2.8623 -2.0857 -2.0773 0.6655 0.6656 1.6976 1.7052 1.8053 1.8056 3.2408 3.2411 3.4177 3.4181 3.4293 3.4331 10.3093 10.3116 10.4124 10.4129 11.2349 11.2352 11.3594 11.3601 k = 0.4690 0.4871 0.0462 ( 3486 PWs) bands (ev): -20.5264 -20.5264 -20.3550 -20.3550 -6.4450 -6.4333 -5.9016 -5.8913 -5.3420 -5.3409 -4.5789 -4.5567 -4.1754 -4.1550 -3.9783 -3.9758 -2.8505 -2.8505 -2.0934 -2.0823 0.6776 0.6777 1.6948 1.7046 1.8034 1.8042 3.2383 3.2387 3.4069 3.4073 3.4274 3.4328 10.3137 10.3167 10.4258 10.4264 11.2457 11.2459 11.3711 11.3724 k = 0.4612 0.4957 0.0578 ( 3486 PWs) bands (ev): -20.5251 -20.5251 -20.3562 -20.3562 -6.4396 -6.4250 -5.9025 -5.8898 -5.3429 -5.3418 -4.5891 -4.5614 -4.1807 -4.1550 -3.9873 -3.9843 -2.8357 -2.8356 -2.1029 -2.0891 0.6929 0.6931 1.6916 1.7031 1.8012 1.8029 3.2352 3.2357 3.3931 3.3934 3.4252 3.4320 10.3196 10.3232 10.4429 10.4438 11.2601 11.2601 11.3861 11.3879 k = 0.4534 0.5043 0.0694 ( 3484 PWs) bands (ev): -20.5237 -20.5237 -20.3577 -20.3577 -6.4328 -6.4152 -5.9033 -5.8883 -5.3436 -5.3427 -4.6007 -4.5677 -4.1867 -4.1555 -3.9980 -3.9945 -2.8181 -2.8179 -2.1142 -2.0976 0.7113 0.7115 1.6878 1.7006 1.7989 1.8019 3.2315 3.2322 3.3765 3.3768 3.4224 3.4308 10.3269 10.3310 10.4638 10.4648 11.2776 11.2779 11.4046 11.4067 k = 0.4457 0.5128 0.0809 ( 3480 PWs) bands (ev): -20.5219 -20.5219 -20.3595 -20.3595 -6.4245 -6.4038 -5.9041 -5.8869 -5.3440 -5.3436 -4.6138 -4.5755 -4.1932 -4.1565 -4.0103 -4.0065 -2.7979 -2.7977 -2.1269 -2.1077 0.7325 0.7327 1.6833 1.6969 1.7968 1.8017 3.2272 3.2281 3.3573 3.3576 3.4192 3.4290 10.3358 10.3404 10.4884 10.4896 11.2985 11.2990 11.4266 11.4289 k = 0.4379 0.5214 0.0925 ( 3486 PWs) bands (ev): -20.5200 -20.5200 -20.3615 -20.3615 -6.4148 -6.3910 -5.9048 -5.8855 -5.3442 -5.3440 -4.6284 -4.5848 -4.2003 -4.1580 -4.0242 -4.0200 -2.7755 -2.7753 -2.1412 -2.1194 0.7563 0.7565 1.6782 1.6921 1.7950 1.8022 3.2223 3.2234 3.3357 3.3359 3.4152 3.4266 10.3463 10.3512 10.5165 10.5180 11.3221 11.3230 11.4520 11.4546 k = 0.4302 0.5300 0.1041 ( 3490 PWs) bands (ev): -20.5177 -20.5177 -20.3637 -20.3637 -6.4038 -6.3767 -5.9054 -5.8843 -5.3445 -5.3433 -4.6442 -4.5955 -4.2081 -4.1599 -4.0393 -4.0349 -2.7512 -2.7509 -2.1570 -2.1326 0.7824 0.7827 1.6726 1.6863 1.7938 1.8038 3.2169 3.2182 3.3119 3.3121 3.4104 3.4233 10.3584 10.3637 10.5481 10.5499 11.3483 11.3495 11.4810 11.4837 k = 0.4224 0.5385 0.1156 ( 3490 PWs) bands (ev): -20.5153 -20.5153 -20.3663 -20.3663 -6.3914 -6.3609 -5.9059 -5.8832 -5.3442 -5.3418 -4.6614 -4.6076 -4.2165 -4.1623 -4.0557 -4.0510 -2.7253 -2.7249 -2.1741 -2.1472 0.8105 0.8108 1.6665 1.6797 1.7932 1.8063 3.2108 3.2123 3.2865 3.2867 3.4048 3.4192 10.3723 10.3778 10.5831 10.5853 11.3763 11.3778 11.5133 11.5162 k = 0.4146 0.5471 0.1272 ( 3494 PWs) bands (ev): -20.5126 -20.5126 -20.3690 -20.3690 -6.3777 -6.3438 -5.9064 -5.8822 -5.3434 -5.3394 -4.6796 -4.6209 -4.2255 -4.1652 -4.0731 -4.0683 -2.6983 -2.6977 -2.1924 -2.1631 0.8404 0.8406 1.6601 1.6727 1.7934 1.8099 3.2033 3.2050 3.2605 3.2606 3.3980 3.4141 10.3879 10.3937 10.6212 10.6239 11.4055 11.4074 11.5490 11.5520 k = 0.4069 0.5557 0.1387 ( 3490 PWs) bands (ev): -20.5096 -20.5096 -20.3720 -20.3720 -6.3628 -6.3254 -5.9067 -5.8813 -5.3418 -5.3359 -4.6990 -4.6354 -4.2353 -4.1687 -4.0912 -4.0866 -2.6704 -2.6697 -2.2118 -2.1803 0.8716 0.8718 1.6537 1.6655 1.7944 1.8143 3.1925 3.1939 3.2358 3.2366 3.3901 3.4077 10.4053 10.4112 10.6624 10.6657 11.4352 11.4374 11.5880 11.5911 k = 0.3991 0.5643 0.1503 ( 3488 PWs) bands (ev): -20.5064 -20.5064 -20.3752 -20.3752 -6.3467 -6.3056 -5.9069 -5.8804 -5.3394 -5.3312 -4.7192 -4.6509 -4.2458 -4.1729 -4.1099 -4.1055 -2.6422 -2.6414 -2.2322 -2.1984 0.9037 0.9040 1.6476 1.6585 1.7962 1.8197 3.1742 3.1747 3.2172 3.2194 3.3808 3.4001 10.4245 10.4306 10.7065 10.7104 11.4645 11.4670 11.6302 11.6334 k = 0.3913 0.5728 0.1619 ( 3488 PWs) bands (ev): -20.5031 -20.5031 -20.3787 -20.3787 -6.3295 -6.2846 -5.9069 -5.8795 -5.3360 -5.3253 -4.7404 -4.6674 -4.2571 -4.1783 -4.1284 -4.1250 -2.6141 -2.6131 -2.2534 -2.2175 0.9366 0.9368 1.6421 1.6521 1.7988 1.8257 3.1470 3.1471 3.2062 3.2095 3.3700 3.3909 10.4455 10.4516 10.7534 10.7581 11.4926 11.4953 11.6753 11.6787 k = 0.3836 0.5814 0.1734 ( 3488 PWs) bands (ev): -20.4995 -20.4995 -20.3824 -20.3824 -6.3112 -6.2624 -5.9067 -5.8784 -5.3316 -5.3180 -4.7622 -4.6846 -4.2694 -4.1857 -4.1459 -4.1447 -2.5866 -2.5854 -2.2752 -2.2373 0.9697 0.9698 1.6376 1.6468 1.8022 1.8326 3.1149 3.1153 3.1992 3.2033 3.3574 3.3800 10.4682 10.4744 10.8029 10.8084 11.5185 11.5214 11.7234 11.7268 k = 0.3758 0.5900 0.1850 ( 3486 PWs) bands (ev): -20.4957 -20.4957 -20.3863 -20.3863 -6.2919 -6.2391 -5.9061 -5.8772 -5.3261 -5.3094 -4.7846 -4.7025 -4.2828 -4.1969 -4.1645 -4.1604 -2.5602 -2.5587 -2.2974 -2.2576 1.0026 1.0027 1.6345 1.6429 1.8064 1.8401 3.0806 3.0811 3.1941 3.1990 3.3431 3.3673 10.4927 10.4989 10.8548 10.8613 11.5412 11.5443 11.7741 11.7776 k = 0.3681 0.5985 0.1965 ( 3482 PWs) bands (ev): -20.4917 -20.4917 -20.3903 -20.3903 -6.2717 -6.2147 -5.9052 -5.8756 -5.3196 -5.2994 -4.8075 -4.7209 -4.2973 -4.2128 -4.1841 -4.1709 -2.5357 -2.5337 -2.3195 -2.2781 1.0352 1.0352 1.6331 1.6407 1.8112 1.8481 3.0450 3.0456 3.1901 3.1957 3.3268 3.3526 10.5187 10.5249 10.9089 10.9165 11.5599 11.5630 11.8271 11.8308 k = 0.3603 0.6071 0.2081 ( 3484 PWs) bands (ev): -20.4875 -20.4875 -20.3946 -20.3946 -6.2507 -6.1895 -5.9037 -5.8735 -5.3120 -5.2881 -4.8306 -4.7396 -4.3131 -4.2321 -4.2033 -4.1786 -2.5137 -2.5110 -2.3410 -2.2985 1.0667 1.0668 1.6338 1.6407 1.8166 1.8568 3.0087 3.0094 3.1871 3.1935 3.3083 3.3357 10.5461 10.5524 10.9650 10.9739 11.5737 11.5768 11.8820 11.8859 k = 0.3525 0.6157 0.2197 ( 3488 PWs) bands (ev): -20.4832 -20.4832 -20.3991 -20.3991 -6.2290 -6.1635 -5.9016 -5.8707 -5.3033 -5.2755 -4.8540 -4.7585 -4.3302 -4.2533 -4.2218 -4.1848 -2.4958 -2.4915 -2.3608 -2.3182 1.0971 1.0973 1.6370 1.6433 1.8227 1.8659 2.9719 2.9727 3.1849 3.1921 3.2876 3.3166 10.5749 10.5812 11.0230 11.0332 11.5821 11.5851 11.9383 11.9424 k = 0.3525 0.6157 0.2197 ( 3488 PWs) bands (ev): -20.4832 -20.4832 -20.3991 -20.3991 -6.2290 -6.1635 -5.9016 -5.8707 -5.3033 -5.2755 -4.8540 -4.7585 -4.3302 -4.2533 -4.2218 -4.1848 -2.4958 -2.4915 -2.3608 -2.3182 1.0971 1.0973 1.6370 1.6433 1.8227 1.8659 2.9719 2.9727 3.1849 3.1921 3.2876 3.3166 10.5749 10.5812 11.0230 11.0332 11.5821 11.5851 11.9383 11.9424 k = 0.3378 0.6110 0.2260 ( 3485 PWs) bands (ev): -20.4808 -20.4808 -20.4015 -20.4015 -6.2162 -6.1482 -5.9000 -5.8684 -5.2980 -5.2676 -4.8670 -4.7692 -4.3409 -4.2659 -4.2320 -4.1885 -2.4886 -2.4826 -2.3707 -2.3287 1.1132 1.1151 1.6398 1.6458 1.8256 1.8704 2.9517 2.9532 3.1832 3.1909 3.2749 3.3047 10.5924 10.5987 11.0545 11.0656 11.5854 11.5885 11.9711 11.9752 k = 0.3232 0.6062 0.2324 ( 3475 PWs) bands (ev): -20.4786 -20.4786 -20.4039 -20.4039 -6.2019 -6.1315 -5.8977 -5.8651 -5.2920 -5.2586 -4.8804 -4.7803 -4.3530 -4.2794 -4.2424 -4.1932 -2.4843 -2.4759 -2.3794 -2.3390 1.1303 1.1341 1.6435 1.6495 1.8271 1.8736 2.9322 2.9350 3.1799 3.1884 3.2607 3.2914 10.6124 10.6187 11.0848 11.0968 11.5891 11.5929 12.0070 12.0111 k = 0.3085 0.6015 0.2388 ( 3477 PWs) bands (ev): -20.4764 -20.4764 -20.4062 -20.4062 -6.1863 -6.1135 -5.8948 -5.8606 -5.2856 -5.2485 -4.8942 -4.7917 -4.3666 -4.2939 -4.2532 -4.1990 -2.4836 -2.4717 -2.3860 -2.3485 1.1482 1.1540 1.6483 1.6545 1.8275 1.8754 2.9137 2.9178 3.1750 3.1845 3.2449 3.2764 10.6349 10.6413 11.1145 11.1276 11.5931 11.5978 12.0459 12.0497 k = 0.2938 0.5968 0.2451 ( 3475 PWs) bands (ev): -20.4744 -20.4744 -20.4083 -20.4083 -6.1696 -6.0943 -5.8911 -5.8550 -5.2786 -5.2374 -4.9082 -4.8035 -4.3815 -4.3093 -4.2645 -4.2058 -2.4866 -2.4706 -2.3899 -2.3565 1.1666 1.1746 1.6542 1.6612 1.8269 1.8763 2.8962 2.9017 3.1688 3.1794 3.2274 3.2597 10.6597 10.6663 11.1443 11.1585 11.5975 11.6034 12.0878 12.0912 k = 0.2791 0.5921 0.2515 ( 3472 PWs) bands (ev): -20.4725 -20.4725 -20.4104 -20.4104 -6.1518 -6.0741 -5.8867 -5.8481 -5.2712 -5.2254 -4.9224 -4.8156 -4.3977 -4.3256 -4.2761 -4.2138 -2.4932 -2.4727 -2.3916 -2.3628 1.1853 1.1955 1.6613 1.6699 1.8255 1.8762 2.8799 2.8867 3.1613 3.1730 3.2081 3.2411 10.6868 10.6935 11.1748 11.1901 11.6025 11.6097 12.1325 12.1355 k = 0.2644 0.5874 0.2579 ( 3479 PWs) bands (ev): -20.4708 -20.4708 -20.4123 -20.4123 -6.1331 -6.0532 -5.8816 -5.8400 -5.2634 -5.2126 -4.9367 -4.8279 -4.4151 -4.3428 -4.2883 -4.2229 -2.5022 -2.4777 -2.3916 -2.3672 1.2042 1.2167 1.6696 1.6806 1.8236 1.8756 2.8647 2.8728 3.1525 3.1655 3.1870 3.2205 10.7159 10.7228 11.2063 11.2228 11.6082 11.6168 12.1802 12.1826 k = 0.2497 0.5826 0.2642 ( 3483 PWs) bands (ev): -20.4692 -20.4692 -20.4141 -20.4141 -6.1138 -6.0318 -5.8757 -5.8307 -5.2552 -5.1992 -4.9510 -4.8403 -4.4335 -4.3607 -4.3008 -4.2331 -2.5126 -2.4849 -2.3910 -2.3702 1.2232 1.2379 1.6788 1.6933 1.8217 1.8748 2.8506 2.8599 3.1420 3.1564 3.1649 3.1980 10.7469 10.7540 11.2395 11.2570 11.6151 11.6250 12.2308 12.2326 k = 0.2350 0.5779 0.2706 ( 3486 PWs) bands (ev): -20.4677 -20.4677 -20.4158 -20.4158 -6.0938 -6.0101 -5.8690 -5.8202 -5.2467 -5.1853 -4.9650 -4.8526 -4.4528 -4.3795 -4.3137 -4.2443 -2.5237 -2.4937 -2.3905 -2.3724 1.2421 1.2590 1.6885 1.7078 1.8204 1.8746 2.8375 2.8479 3.1279 3.1414 3.1481 3.1740 10.7795 10.7867 11.2745 11.2930 11.6236 11.6347 12.2841 12.2853 k = 0.2203 0.5732 0.2769 ( 3480 PWs) bands (ev): -20.4664 -20.4664 -20.4173 -20.4173 -6.0735 -5.9884 -5.8615 -5.8085 -5.2381 -5.1712 -4.9784 -4.8647 -4.4731 -4.3992 -4.3268 -4.2564 -2.5348 -2.5033 -2.3903 -2.3741 1.2608 1.2799 1.6978 1.7233 1.8208 1.8758 2.8254 2.8368 3.1052 3.1260 3.1346 3.1505 10.8135 10.8208 11.3115 11.3308 11.6339 11.6463 12.3395 12.3408 k = 0.2056 0.5685 0.2833 ( 3479 PWs) bands (ev): -20.4652 -20.4652 -20.4187 -20.4187 -6.0530 -5.9670 -5.8531 -5.7958 -5.2293 -5.1572 -4.9908 -4.8765 -4.4942 -4.4196 -4.3400 -4.2694 -2.5455 -2.5133 -2.3909 -2.3759 1.2792 1.3005 1.7056 1.7382 1.8245 1.8799 2.8141 2.8261 3.0773 3.1112 3.1147 3.1332 10.8484 10.8558 11.3506 11.3706 11.6465 11.6601 12.3967 12.3986 k = 0.1910 0.5638 0.2897 ( 3476 PWs) bands (ev): -20.4642 -20.4642 -20.4199 -20.4199 -6.0325 -5.9464 -5.8438 -5.7822 -5.2205 -5.1441 -5.0015 -4.8877 -4.5159 -4.4408 -4.3532 -4.2831 -2.5556 -2.5232 -2.3921 -2.3779 1.2974 1.3207 1.7106 1.7502 1.8339 1.8883 2.8032 2.8156 3.0472 3.0839 3.1012 3.1205 10.8842 10.8915 11.3917 11.4123 11.6618 11.6765 12.4550 12.4577 k = 0.1763 0.5591 0.2960 ( 3473 PWs) bands (ev): -20.4633 -20.4633 -20.4210 -20.4210 -6.0122 -5.9268 -5.8335 -5.7679 -5.2118 -5.1326 -5.0097 -4.8982 -4.5382 -4.4627 -4.3661 -4.2974 -2.5648 -2.5327 -2.3940 -2.3803 1.3151 1.3403 1.7124 1.7569 1.8510 1.9024 2.7923 2.8044 3.0161 3.0535 3.0885 3.1084 10.9202 10.9275 11.4349 11.4557 11.6801 11.6958 12.5129 12.5160 k = 0.1616 0.5543 0.3024 ( 3475 PWs) bands (ev): -20.4625 -20.4625 -20.4220 -20.4220 -5.9923 -5.9086 -5.8222 -5.7532 -5.2033 -5.1240 -5.0138 -4.9076 -4.5610 -4.4854 -4.3786 -4.3121 -2.5731 -2.5418 -2.3965 -2.3832 1.3324 1.3592 1.7109 1.7581 1.8754 1.9227 2.7806 2.7916 2.9853 3.0226 3.0758 3.0963 10.9562 10.9634 11.4799 11.5007 11.7017 11.7183 12.5551 12.5652 k = 0.1469 0.5496 0.3088 ( 3473 PWs) bands (ev): -20.4618 -20.4618 -20.4228 -20.4228 -5.9728 -5.8922 -5.8100 -5.7385 -5.1951 -5.1194 -5.0129 -4.9157 -4.5840 -4.5086 -4.3906 -4.3270 -2.5804 -2.5502 -2.3995 -2.3865 1.3492 1.3773 1.7070 1.7550 1.9057 1.9488 2.7670 2.7758 2.9562 2.9927 3.0632 3.0842 10.9916 10.9986 11.5264 11.5470 11.7268 11.7442 12.5531 12.5866 k = 0.1322 0.5449 0.3151 ( 3470 PWs) bands (ev): -20.4613 -20.4613 -20.4235 -20.4235 -5.9541 -5.8777 -5.7967 -5.7242 -5.1874 -5.1190 -5.0066 -4.9222 -4.6071 -4.5322 -4.4017 -4.3419 -2.5866 -2.5579 -2.4027 -2.3902 1.3655 1.3946 1.7013 1.7491 1.9404 1.9800 2.7501 2.7555 2.9306 2.9652 3.0506 3.0720 11.0260 11.0327 11.5738 11.5939 11.7555 11.7736 12.5387 12.5777 k = 0.1175 0.5402 0.3215 ( 3476 PWs) bands (ev): -20.4609 -20.4609 -20.4241 -20.4241 -5.9362 -5.8653 -5.7828 -5.7108 -5.1803 -5.1218 -4.9962 -4.9269 -4.6300 -4.5561 -4.4119 -4.3567 -2.5917 -2.5650 -2.4061 -2.3941 1.3812 1.4108 1.6946 1.7413 1.9787 2.0155 2.7270 2.7302 2.9100 2.9420 3.0384 3.0599 11.0588 11.0652 11.6217 11.6410 11.7878 11.8065 12.5171 12.5570 k = 0.1028 0.5355 0.3279 ( 3486 PWs) bands (ev): -20.4606 -20.4606 -20.4246 -20.4246 -5.9194 -5.8549 -5.7684 -5.6989 -5.1739 -5.1261 -4.9833 -4.9293 -4.6522 -4.5802 -4.4210 -4.3710 -2.5958 -2.5713 -2.4095 -2.3983 1.3961 1.4256 1.6876 1.7324 2.0200 2.0545 2.6945 2.7017 2.8951 2.9240 3.0268 3.0480 11.0895 11.0955 11.6694 11.6874 11.8237 11.8428 12.4891 12.5284 k = 0.0881 0.5308 0.3342 ( 3486 PWs) bands (ev): -20.4603 -20.4603 -20.4250 -20.4250 -5.9037 -5.8466 -5.7540 -5.6889 -5.1683 -5.1309 -4.9695 -4.9293 -4.6733 -4.6041 -4.4287 -4.3846 -2.5989 -2.5770 -2.4126 -2.4024 1.4103 1.4390 1.6808 1.7228 2.0639 2.0967 2.6556 2.6677 2.8855 2.9113 3.0160 3.0365 11.1177 11.1230 11.7157 11.7323 11.8628 11.8824 12.4556 12.4934 k = 0.0734 0.5260 0.3406 ( 3483 PWs) bands (ev): -20.4601 -20.4601 -20.4253 -20.4253 -5.8892 -5.8404 -5.7397 -5.6812 -5.1635 -5.1353 -4.9563 -4.9265 -4.6925 -4.6275 -4.4349 -4.3974 -2.6009 -2.5821 -2.4154 -2.4063 1.4236 1.4505 1.6747 1.7128 2.1099 2.1414 2.6121 2.6283 2.8800 2.9028 3.0064 3.0256 11.1426 11.1473 11.7596 11.7743 11.9049 11.9248 12.4174 12.4532 k = 0.0588 0.5213 0.3470 ( 3487 PWs) bands (ev): -20.4600 -20.4600 -20.4255 -20.4255 -5.8762 -5.8363 -5.7261 -5.6762 -5.1594 -5.1392 -4.9447 -4.9213 -4.7088 -4.6502 -4.4395 -4.4089 -2.6021 -2.5866 -2.4176 -2.4100 1.4358 1.4598 1.6699 1.7029 2.1579 2.1882 2.5652 2.5847 2.8778 2.8974 2.9983 3.0155 11.1639 11.1678 11.7996 11.8121 11.9492 11.9695 12.3758 12.4090 k = 0.0441 0.5166 0.3533 ( 3485 PWs) bands (ev): -20.4599 -20.4599 -20.4256 -20.4256 -5.8646 -5.8342 -5.7134 -5.6740 -5.1561 -5.1423 -4.9348 -4.9151 -4.7210 -4.6716 -4.4423 -4.4190 -2.6025 -2.5906 -2.4192 -2.4133 1.4468 1.4665 1.6669 1.6934 2.2074 2.2367 2.5161 2.5380 2.8778 2.8937 2.9922 3.0064 11.1811 11.1842 11.8340 11.8439 11.9948 12.0153 12.3322 12.3625 k = 0.0294 0.5119 0.3597 ( 3483 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8548 -5.8343 -5.7019 -5.6747 -5.1534 -5.1448 -4.9261 -4.9106 -4.7274 -4.6911 -4.4433 -4.4276 -2.6021 -2.5940 -2.4201 -2.4161 1.4561 1.4703 1.6660 1.6846 2.2581 2.2864 2.4654 2.4892 2.8794 2.8907 2.9884 2.9986 11.1939 11.1959 11.8610 11.8679 12.0401 12.0598 12.2894 12.3156 k = 0.0147 0.5072 0.3660 ( 3484 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8467 -5.8364 -5.6919 -5.6780 -5.1511 -5.1470 -4.9184 -4.9095 -4.7272 -4.7078 -4.4423 -4.4344 -2.6010 -2.5969 -2.4203 -2.4182 1.4636 1.4709 1.6675 1.6771 2.3096 2.3369 2.4140 2.4391 2.8820 2.8879 2.9872 2.9926 11.2018 11.2029 11.8788 11.8824 12.0812 12.0960 12.2547 12.2729 k = 0.0000 0.5025 0.3724 ( 3474 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8406 -5.8406 -5.6839 -5.6839 -5.1490 -5.1490 -4.9124 -4.9124 -4.7203 -4.7203 -4.4393 -4.4393 -2.5992 -2.5992 -2.4196 -2.4196 1.4687 1.4687 1.6713 1.6713 2.3611 2.3611 2.3888 2.3888 2.8849 2.8849 2.9887 2.9887 11.2049 11.2049 11.8861 11.8861 12.1061 12.1061 12.2463 12.2463 k = 0.0000 0.5025 0.3724 ( 3474 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8406 -5.8406 -5.6839 -5.6839 -5.1490 -5.1490 -4.9124 -4.9124 -4.7203 -4.7203 -4.4393 -4.4393 -2.5992 -2.5992 -2.4196 -2.4196 1.4687 1.4687 1.6713 1.6713 2.3611 2.3611 2.3888 2.3888 2.8849 2.8849 2.9887 2.9887 11.2049 11.2049 11.8861 11.8861 12.1061 12.1061 12.2463 12.2463 k = 0.0078 0.4938 0.3840 ( 3484 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8447 -5.8387 -5.6938 -5.6770 -5.1718 -5.1261 -4.9305 -4.8947 -4.7233 -4.7128 -4.4438 -4.4322 -2.5996 -2.5989 -2.4201 -2.4198 1.4647 1.4691 1.6665 1.6722 2.3600 2.3612 2.3881 2.3897 2.8880 2.8885 2.9905 2.9906 11.2008 11.2010 11.8592 11.8623 12.1270 12.1312 12.2441 12.2459 k = 0.0156 0.4852 0.3957 ( 3488 PWs) bands (ev): -20.4598 -20.4598 -20.4258 -20.4258 -5.8509 -5.8392 -5.7064 -5.6737 -5.1936 -5.1041 -4.9482 -4.8779 -4.7219 -4.7011 -4.4455 -4.4226 -2.6001 -2.5988 -2.4212 -2.4205 1.4574 1.4662 1.6582 1.6693 2.3577 2.3607 2.3875 2.3912 2.8975 2.8984 2.9960 2.9962 11.1889 11.1893 11.8009 11.8050 12.1760 12.1816 12.2410 12.2438 k = 0.0234 0.4766 0.4073 ( 3486 PWs) bands (ev): -20.4597 -20.4597 -20.4258 -20.4258 -5.8592 -5.8419 -5.7213 -5.6741 -5.2134 -5.0841 -4.9644 -4.8628 -4.7160 -4.6855 -4.4442 -4.4107 -2.6007 -2.5987 -2.4228 -2.4218 1.4470 1.4600 1.6465 1.6627 2.3545 2.3597 2.3870 2.3934 2.9130 2.9143 3.0051 3.0053 11.1696 11.1702 11.7307 11.7349 12.2223 12.2247 12.2488 12.2539 k = 0.0312 0.4680 0.4190 ( 3482 PWs) bands (ev): -20.4596 -20.4596 -20.4257 -20.4257 -5.8693 -5.8470 -5.7382 -5.6786 -5.2305 -5.0675 -4.9779 -4.8495 -4.7056 -4.6662 -4.4398 -4.3970 -2.6014 -2.5987 -2.4250 -2.4236 1.4336 1.4506 1.6316 1.6528 2.3508 2.3585 2.3868 2.3963 2.9339 2.9354 3.0174 3.0177 11.1438 11.1445 11.6560 11.6601 12.2234 12.2307 12.2966 12.3065 k = 0.0391 0.4593 0.4306 ( 3482 PWs) bands (ev): -20.4596 -20.4596 -20.4256 -20.4256 -5.8810 -5.8544 -5.7569 -5.6874 -5.2445 -5.0563 -4.9866 -4.8382 -4.6908 -4.6440 -4.4326 -4.3815 -2.6022 -2.5988 -2.4277 -2.4261 1.4176 1.4382 1.6141 1.6397 2.3471 2.3573 2.3872 2.3996 2.9593 2.9609 3.0327 3.0330 11.1122 11.1130 11.5796 11.5835 12.2208 12.2291 12.3502 12.3609 k = 0.0469 0.4507 0.4422 ( 3484 PWs) bands (ev): -20.4595 -20.4595 -20.4255 -20.4255 -5.8943 -5.8639 -5.7771 -5.7002 -5.2551 -5.0526 -4.9884 -4.8286 -4.6721 -4.6192 -4.4225 -4.3646 -2.6030 -2.5990 -2.4310 -2.4291 1.3992 1.4231 1.5942 1.6238 2.3438 2.3563 2.3883 2.4034 2.9883 2.9899 3.0506 3.0510 11.0758 11.0768 11.5029 11.5067 12.2203 12.2292 12.3998 12.4111 k = 0.0547 0.4421 0.4539 ( 3482 PWs) bands (ev): -20.4593 -20.4593 -20.4254 -20.4254 -5.9088 -5.8754 -5.7985 -5.7169 -5.2622 -5.0556 -4.9837 -4.8206 -4.6500 -4.5927 -4.4098 -4.3465 -2.6039 -2.5992 -2.4348 -2.4326 1.3789 1.4056 1.5726 1.6056 2.3415 2.3558 2.3901 2.4074 3.0202 3.0218 3.0708 3.0712 11.0358 11.0368 11.4268 11.4304 12.2227 12.2320 12.4445 12.4560 k = 0.0625 0.4334 0.4655 ( 3484 PWs) bands (ev): -20.4592 -20.4592 -20.4253 -20.4253 -5.9244 -5.8886 -5.8208 -5.7369 -5.2662 -5.0618 -4.9756 -4.8138 -4.6252 -4.5650 -4.3948 -4.3274 -2.6048 -2.5995 -2.4390 -2.4366 1.3570 1.3862 1.5495 1.5856 2.3403 2.3559 2.3926 2.4117 3.0540 3.0557 3.0929 3.0932 10.9931 10.9942 11.3519 11.3553 12.2283 12.2380 12.4840 12.4953 k = 0.0703 0.4248 0.4772 ( 3490 PWs) bands (ev): -20.4590 -20.4590 -20.4251 -20.4251 -5.9409 -5.9034 -5.8439 -5.7596 -5.2673 -5.0688 -4.9662 -4.8080 -4.5983 -4.5366 -4.3778 -4.3076 -2.6056 -2.5999 -2.4437 -2.4412 1.3339 1.3651 1.5254 1.5640 2.3404 2.3569 2.3958 2.4162 3.0886 3.0907 3.1169 3.1170 10.9487 10.9498 11.2784 11.2817 12.2372 12.2472 12.5186 12.5295 k = 0.0781 0.4162 0.4888 ( 3488 PWs) bands (ev): -20.4589 -20.4589 -20.4250 -20.4250 -5.9581 -5.9196 -5.8675 -5.7844 -5.2659 -5.0754 -4.9565 -4.8029 -4.5700 -4.5078 -4.3592 -4.2872 -2.6065 -2.6002 -2.4488 -2.4462 1.3099 1.3428 1.5007 1.5414 2.3418 2.3589 2.3996 2.4207 3.1226 3.1253 3.1427 3.1437 10.9033 10.9045 11.2069 11.2100 12.2492 12.2594 12.5488 12.5590 k = 0.0859 0.4076 0.5004 ( 3486 PWs) bands (ev): -20.4587 -20.4587 -20.4248 -20.4248 -5.9758 -5.9368 -5.8915 -5.8106 -5.2626 -5.0810 -4.9468 -4.7984 -4.5408 -4.4790 -4.3395 -4.2666 -2.6072 -2.6006 -2.4543 -2.4516 1.2854 1.3195 1.4758 1.5181 2.3447 2.3618 2.4039 2.4255 3.1533 3.1566 3.1729 3.1745 10.8578 10.8589 11.1374 11.1404 12.2641 12.2745 12.5752 12.5844 k = 0.0938 0.3989 0.5121 ( 3490 PWs) bands (ev): -20.4585 -20.4585 -20.4246 -20.4246 -5.9939 -5.9548 -5.9155 -5.8378 -5.2577 -5.0857 -4.9371 -4.7942 -4.5114 -4.4504 -4.3189 -4.2458 -2.6080 -2.6010 -2.4600 -2.4574 1.2607 1.2957 1.4509 1.4943 2.3488 2.3657 2.4086 2.4303 3.1805 3.1835 3.2074 3.2089 10.8126 10.8138 11.0702 11.0731 12.2818 12.2923 12.5982 12.6063 k = 0.1016 0.3903 0.5237 ( 3488 PWs) bands (ev): -20.4583 -20.4583 -20.4245 -20.4245 -6.0121 -5.9735 -5.9393 -5.8654 -5.2514 -5.0892 -4.9273 -4.7903 -4.4819 -4.4223 -4.2978 -4.2252 -2.6086 -2.6014 -2.4659 -2.4635 1.2362 1.2717 1.4263 1.4705 2.3541 2.3705 2.4138 2.4352 3.2058 3.2085 3.2434 3.2446 10.7683 10.7695 11.0055 11.0083 12.3021 12.3125 12.6184 12.6254 k = 0.1094 0.3817 0.5353 ( 3490 PWs) bands (ev): -20.4581 -20.4581 -20.4243 -20.4243 -6.0302 -5.9926 -5.9629 -5.8930 -5.2442 -5.0918 -4.9174 -4.7866 -4.4529 -4.3949 -4.2766 -4.2048 -2.6091 -2.6019 -2.4720 -2.4698 1.2120 1.2476 1.4022 1.4468 2.3605 2.3761 2.4193 2.4401 3.2299 3.2324 3.2791 3.2802 10.7254 10.7265 10.9435 10.9461 12.3247 12.3351 12.6364 12.6422 k = 0.1172 0.3731 0.5470 ( 3488 PWs) bands (ev): -20.4579 -20.4579 -20.4241 -20.4241 -6.0483 -6.0119 -5.9859 -5.9204 -5.2362 -5.0936 -4.9075 -4.7830 -4.4246 -4.3683 -4.2555 -4.1849 -2.6096 -2.6024 -2.4782 -2.4763 1.1885 1.2239 1.3789 1.4235 2.3679 2.3825 2.4252 2.4451 3.2531 3.2554 3.3141 3.3151 10.6840 10.6852 10.8843 10.8867 12.3496 12.3598 12.6528 12.6576 k = 0.1250 0.3644 0.5586 ( 3486 PWs) bands (ev): -20.4577 -20.4577 -20.4239 -20.4239 -6.0660 -6.0312 -6.0081 -5.9472 -5.2276 -5.0946 -4.8975 -4.7795 -4.3972 -4.3427 -4.2348 -4.1656 -2.6100 -2.6030 -2.4843 -2.4829 1.1657 1.2007 1.3565 1.4007 2.3761 2.3894 2.4313 2.4501 3.2751 3.2773 3.3479 3.3489 10.6446 10.6457 10.8280 10.8302 12.3765 12.3865 12.6681 12.6719 k = 0.1328 0.3558 0.5703 ( 3486 PWs) bands (ev): -20.4575 -20.4575 -20.4237 -20.4237 -6.0833 -6.0505 -6.0294 -5.9732 -5.2185 -5.0949 -4.8875 -4.7762 -4.3709 -4.3181 -4.2146 -4.1471 -2.6103 -2.6037 -2.4902 -2.4895 1.1440 1.1782 1.3352 1.3787 2.3850 2.3968 2.4376 2.4551 3.2960 3.2979 3.3803 3.3812 10.6072 10.6083 10.7746 10.7768 12.4053 12.4150 12.6828 12.6858 k = 0.1406 0.3472 0.5819 ( 3482 PWs) bands (ev): -20.4573 -20.4573 -20.4235 -20.4235 -6.1000 -6.0694 -6.0496 -5.9982 -5.2092 -5.0948 -4.8774 -4.7730 -4.3458 -4.2948 -4.1952 -4.1296 -2.6106 -2.6046 -2.4959 -2.4959 1.1234 1.1566 1.3152 1.3575 2.3945 2.4046 2.4441 2.4600 3.3155 3.3173 3.4111 3.4119 10.5721 10.5732 10.7244 10.7264 12.4359 12.4452 12.6973 12.6996 k = 0.1484 0.3386 0.5935 ( 3480 PWs) bands (ev): -20.4571 -20.4571 -20.4233 -20.4233 -6.1160 -6.0880 -6.0687 -6.0221 -5.1997 -5.0943 -4.8675 -4.7699 -4.3220 -4.2729 -4.1766 -4.1131 -2.6109 -2.6056 -2.5021 -2.5013 1.1041 1.1359 1.2964 1.3373 2.4043 2.4125 2.4507 2.4648 3.3337 3.3352 3.4400 3.4408 10.5394 10.5404 10.6773 10.6791 12.4681 12.4768 12.7117 12.7134 k = 0.1562 0.3299 0.6052 ( 3476 PWs) bands (ev): -20.4569 -20.4569 -20.4232 -20.4232 -6.1312 -6.1059 -6.0865 -6.0447 -5.1902 -5.0935 -4.8576 -4.7671 -4.2997 -4.2524 -4.1590 -4.0978 -2.6113 -2.6069 -2.5079 -2.5062 1.0861 1.1164 1.2790 1.3182 2.4143 2.4206 2.4574 2.4694 3.3504 3.3518 3.4671 3.4678 10.5090 10.5100 10.6335 10.6352 12.5017 12.5098 12.7261 12.7273 k = 0.1641 0.3213 0.6168 ( 3474 PWs) bands (ev): -20.4567 -20.4567 -20.4230 -20.4230 -6.1455 -6.1230 -6.1029 -6.0659 -5.1808 -5.0927 -4.8478 -4.7646 -4.2788 -4.2336 -4.1424 -4.0837 -2.6119 -2.6084 -2.5132 -2.5107 1.0696 1.0981 1.2631 1.3003 2.4243 2.4285 2.4640 2.4738 3.3656 3.3668 3.4921 3.4928 10.4811 10.4820 10.5929 10.5945 12.5365 12.5438 12.7403 12.7411 k = 0.1719 0.3127 0.6284 ( 3478 PWs) bands (ev): -20.4565 -20.4565 -20.4228 -20.4228 -6.1589 -6.1391 -6.1181 -6.0856 -5.1714 -5.0918 -4.8383 -4.7623 -4.2595 -4.2165 -4.1267 -4.0710 -2.6127 -2.6101 -2.5180 -2.5146 1.0545 1.0811 1.2487 1.2835 2.4342 2.4363 2.4705 2.4780 3.3793 3.3803 3.5150 3.5156 10.4558 10.4566 10.5558 10.5572 12.5721 12.5785 12.7539 12.7544 k = 0.1797 0.3041 0.6401 ( 3484 PWs) bands (ev): -20.4564 -20.4564 -20.4227 -20.4227 -6.1712 -6.1540 -6.1319 -6.1038 -5.1624 -5.0910 -4.8291 -4.7605 -4.2417 -4.2013 -4.1121 -4.0598 -2.6137 -2.6121 -2.5220 -2.5179 1.0410 1.0655 1.2358 1.2680 2.4438 2.4438 2.4768 2.4819 3.3914 3.3923 3.5357 3.5362 10.4329 10.4336 10.5220 10.5233 12.6080 12.6134 12.7667 12.7670 k = 0.1875 0.2954 0.6517 ( 3480 PWs) bands (ev): -20.4562 -20.4562 -20.4225 -20.4225 -6.1823 -6.1677 -6.1443 -6.1202 -5.1536 -5.0904 -4.8202 -4.7590 -4.2254 -4.1880 -4.0984 -4.0501 -2.6149 -2.6142 -2.5253 -2.5207 1.0290 1.0512 1.2245 1.2538 2.4509 2.4529 2.4827 2.4854 3.4021 3.4028 3.5542 3.5546 10.4125 10.4132 10.4917 10.4928 12.6436 12.6480 12.7783 12.7784 k = 0.1953 0.2868 0.6634 ( 3482 PWs) bands (ev): -20.4561 -20.4561 -20.4224 -20.4224 -6.1923 -6.1800 -6.1553 -6.1350 -5.1452 -5.0901 -4.8118 -4.7581 -4.2107 -4.1767 -4.0857 -4.0419 -2.6164 -2.6164 -2.5279 -2.5230 1.0186 1.0384 1.2147 1.2410 2.4576 2.4614 2.4881 2.4886 3.4114 3.4119 3.5705 3.5709 10.3946 10.3952 10.4649 10.4658 12.6783 12.6815 12.7883 12.7884 k = 0.2031 0.2782 0.6750 ( 3482 PWs) bands (ev): -20.4560 -20.4560 -20.4223 -20.4223 -6.2010 -6.1909 -6.1648 -6.1480 -5.1373 -5.0902 -4.8038 -4.7576 -4.1976 -4.1674 -4.0741 -4.0353 -2.6185 -2.6180 -2.5298 -2.5249 1.0099 1.0270 1.2066 1.2295 2.4638 2.4691 2.4914 2.4930 3.4192 3.4197 3.5846 3.5849 10.3791 10.3797 10.4415 10.4424 12.7109 12.7132 12.7966 12.7966 k = 0.2109 0.2696 0.6866 ( 3480 PWs) bands (ev): -20.4559 -20.4559 -20.4222 -20.4222 -6.2083 -6.2002 -6.1728 -6.1592 -5.1299 -5.0907 -4.7964 -4.7578 -4.1860 -4.1601 -4.0635 -4.0303 -2.6204 -2.6197 -2.5310 -2.5264 1.0027 1.0172 1.2001 1.2195 2.4693 2.4757 2.4940 2.4971 3.4258 3.4261 3.5965 3.5967 10.3661 10.3666 10.4218 10.4225 12.7406 12.7420 12.8031 12.8031 k = 0.2188 0.2609 0.6983 ( 3478 PWs) bands (ev): -20.4558 -20.4558 -20.4221 -20.4221 -6.2143 -6.2081 -6.1791 -6.1686 -5.1230 -5.0917 -4.7895 -4.7586 -4.1760 -4.1548 -4.0540 -4.0268 -2.6222 -2.6213 -2.5317 -2.5276 0.9971 1.0088 1.1951 1.2109 2.4743 2.4810 2.4964 2.5004 3.4310 3.4313 3.6062 3.6064 10.3555 10.3559 10.4055 10.4061 12.7663 12.7669 12.8079 12.8080 k = 0.2266 0.2523 0.7099 ( 3480 PWs) bands (ev): -20.4557 -20.4557 -20.4220 -20.4220 -6.2188 -6.2143 -6.1839 -6.1762 -5.1168 -5.0933 -4.7832 -4.7600 -4.1676 -4.1513 -4.0458 -4.0250 -2.6235 -2.6227 -2.5319 -2.5287 0.9931 1.0019 1.1917 1.2037 2.4785 2.4847 2.4987 2.5028 3.4350 3.4352 3.6137 3.6138 10.3474 10.3477 10.3929 10.3933 12.7869 12.7872 12.8114 12.8115 k = 0.2344 0.2437 0.7215 ( 3478 PWs) bands (ev): -20.4557 -20.4557 -20.4220 -20.4220 -6.2219 -6.2190 -6.1870 -6.1819 -5.1112 -5.0956 -4.7776 -4.7621 -4.1607 -4.1498 -4.0388 -4.0248 -2.6245 -2.6239 -2.5318 -2.5295 0.9907 0.9966 1.1899 1.1979 2.4820 2.4867 2.5010 2.5043 3.4378 3.4380 3.6190 3.6191 10.3416 10.3418 10.3839 10.3842 12.8018 12.8021 12.8138 12.8141 k = 0.2422 0.2351 0.7332 ( 3478 PWs) bands (ev): -20.4556 -20.4556 -20.4220 -20.4220 -6.2235 -6.2220 -6.1884 -6.1858 -5.1063 -5.0985 -4.7727 -4.7649 -4.1555 -4.1500 -4.0331 -4.0261 -2.6250 -2.6247 -2.5315 -2.5303 0.9898 0.9928 1.1896 1.1937 2.4847 2.4872 2.5029 2.5047 3.4395 3.4396 3.6222 3.6223 10.3381 10.3382 10.3785 10.3786 12.8101 12.8104 12.8159 12.8163 k = 0.2500 0.2264 0.7448 ( 3480 PWs) bands (ev): -20.4556 -20.4556 -20.4220 -20.4220 -6.2236 -6.2236 -6.1880 -6.1880 -5.1020 -5.1020 -4.7685 -4.7685 -4.1519 -4.1519 -4.0289 -4.0289 -2.6251 -2.6251 -2.5310 -2.5310 0.9905 0.9905 1.1909 1.1909 2.4865 2.4865 2.5043 2.5043 3.4401 3.4401 3.6233 3.6233 10.3370 10.3370 10.3767 10.3767 12.8123 12.8123 12.8175 12.8175 k = 0.2500 0.2264 0.7448 ( 3480 PWs) bands (ev): -20.4556 -20.4556 -20.4220 -20.4220 -6.2236 -6.2236 -6.1880 -6.1880 -5.1020 -5.1020 -4.7685 -4.7685 -4.1519 -4.1519 -4.0289 -4.0289 -2.6251 -2.6251 -2.5310 -2.5310 0.9905 0.9905 1.1909 1.1909 2.4865 2.4865 2.5043 2.5043 3.4401 3.4401 3.6233 3.6233 10.3370 10.3370 10.3767 10.3767 12.8123 12.8123 12.8175 12.8175 k = 0.2589 0.2345 0.7339 ( 3478 PWs) bands (ev): -20.4557 -20.4557 -20.4219 -20.4219 -6.2299 -6.2299 -6.1822 -6.1793 -5.1056 -5.1001 -4.7706 -4.7652 -4.1542 -4.1502 -4.0315 -4.0269 -2.6367 -2.6359 -2.5198 -2.5195 0.9854 0.9876 1.1941 1.1968 2.4816 2.4822 2.5071 2.5096 3.4396 3.4396 3.6232 3.6232 10.3019 10.3028 10.4119 10.4129 12.7749 12.7751 12.8537 12.8540 k = 0.2679 0.2426 0.7230 ( 3478 PWs) bands (ev): -20.4557 -20.4557 -20.4219 -20.4219 -6.2425 -6.2421 -6.1688 -6.1622 -5.1111 -5.0995 -4.7717 -4.7606 -4.1576 -4.1488 -4.0345 -4.0255 -2.6621 -2.6597 -2.4947 -2.4945 0.9732 0.9779 1.2054 1.2107 2.4718 2.4725 2.5138 2.5196 3.4380 3.4381 3.6228 3.6229 10.2530 10.2548 10.4629 10.4648 12.7330 12.7332 12.8939 12.8945 k = 0.2768 0.2507 0.7121 ( 3486 PWs) bands (ev): -20.4559 -20.4559 -20.4218 -20.4218 -6.2562 -6.2553 -6.1529 -6.1422 -5.1189 -5.1003 -4.7719 -4.7546 -4.1620 -4.1477 -4.0379 -4.0249 -2.6918 -2.6875 -2.4649 -2.4648 0.9562 0.9635 1.2223 1.2303 2.4600 2.4607 2.5214 2.5309 3.4352 3.4353 3.6225 3.6226 10.2039 10.2067 10.5162 10.5189 12.6906 12.6907 12.9353 12.9363 k = 0.2857 0.2588 0.7012 ( 3492 PWs) bands (ev): -20.4560 -20.4560 -20.4217 -20.4217 -6.2695 -6.2683 -6.1358 -6.1204 -5.1289 -5.1025 -4.7712 -4.7474 -4.1675 -4.1467 -4.0415 -4.0248 -2.7222 -2.7158 -2.4340 -2.4336 0.9367 0.9466 1.2425 1.2536 2.4468 2.4475 2.5295 2.5428 3.4311 3.4313 3.6223 3.6224 10.1561 10.1597 10.5706 10.5741 12.6489 12.6491 12.9770 12.9787 k = 0.2946 0.2669 0.6903 ( 3494 PWs) bands (ev): -20.4561 -20.4561 -20.4217 -20.4217 -6.2820 -6.2807 -6.1180 -6.0974 -5.1413 -5.1061 -4.7698 -4.7392 -4.1741 -4.1460 -4.0452 -4.0253 -2.7521 -2.7434 -2.4030 -2.4023 0.9163 0.9287 1.2643 1.2787 2.4326 2.4334 2.5377 2.5551 3.4259 3.4261 3.6224 3.6225 10.1100 10.1145 10.6255 10.6296 12.6085 12.6091 13.0176 13.0202 k = 0.3036 0.2749 0.6794 ( 3488 PWs) bands (ev): -20.4561 -20.4561 -20.4217 -20.4217 -6.2937 -6.2921 -6.0999 -6.0735 -5.1559 -5.1109 -4.7677 -4.7301 -4.1816 -4.1453 -4.0490 -4.0262 -2.7806 -2.7694 -2.3724 -2.3715 0.8961 0.9110 1.2867 1.3048 2.4177 2.4186 2.5458 2.5676 3.4194 3.4197 3.6227 3.6228 10.0662 10.0716 10.6805 10.6850 12.5700 12.5710 13.0500 13.0512 k = 0.3125 0.2830 0.6684 ( 3490 PWs) bands (ev): -20.4561 -20.4561 -20.4218 -20.4218 -6.3044 -6.3026 -6.0817 -6.0487 -5.1728 -5.1168 -4.7653 -4.7204 -4.1902 -4.1448 -4.0528 -4.0276 -2.8073 -2.7935 -2.3427 -2.3416 0.8768 0.8940 1.3089 1.3308 2.4024 2.4033 2.5537 2.5800 3.4117 3.4121 3.6232 3.6234 10.0250 10.0312 10.7350 10.7398 12.5336 12.5350 13.0042 13.0094 k = 0.3214 0.2911 0.6575 ( 3488 PWs) bands (ev): -20.4560 -20.4560 -20.4220 -20.4220 -6.3139 -6.3120 -6.0638 -6.0232 -5.1916 -5.1235 -4.7627 -4.7104 -4.1995 -4.1443 -4.0566 -4.0294 -2.8319 -2.8154 -2.3142 -2.3129 0.8589 0.8784 1.3305 1.3564 2.3867 2.3877 2.5614 2.5923 3.4030 3.4034 3.6239 3.6241 9.9866 9.9937 10.7886 10.7935 12.4994 12.5012 12.9581 12.9634 k = 0.3304 0.2992 0.6466 ( 3485 PWs) bands (ev): -20.4558 -20.4558 -20.4223 -20.4223 -6.3224 -6.3203 -6.0463 -5.9972 -5.2123 -5.1309 -4.7603 -4.7004 -4.2094 -4.1437 -4.0603 -4.0315 -2.8541 -2.8349 -2.2872 -2.2856 0.8428 0.8645 1.3510 1.3812 2.3710 2.3721 2.5687 2.6045 3.3933 3.3938 3.6248 3.6249 9.9515 9.9594 10.8408 10.8456 12.4673 12.4697 12.9154 12.9205 k = 0.3393 0.3073 0.6357 ( 3489 PWs) bands (ev): -20.4555 -20.4555 -20.4226 -20.4226 -6.3297 -6.3274 -6.0295 -5.9710 -5.2345 -5.1386 -4.7581 -4.6907 -4.2197 -4.1432 -4.0640 -4.0339 -2.8738 -2.8517 -2.2618 -2.2600 0.8288 0.8525 1.3702 1.4047 2.3553 2.3565 2.5756 2.6163 3.3827 3.3833 3.6256 3.6257 9.9198 9.9284 10.8909 10.8956 12.4375 12.4404 12.8775 12.8825 k = 0.3482 0.3154 0.6248 ( 3491 PWs) bands (ev): -20.4551 -20.4551 -20.4231 -20.4231 -6.3358 -6.3334 -6.0137 -5.9446 -5.2581 -5.1464 -4.7566 -4.6815 -4.2303 -4.1426 -4.0676 -4.0365 -2.8907 -2.8657 -2.2383 -2.2362 0.8172 0.8428 1.3878 1.4267 2.3401 2.3413 2.5821 2.6276 3.3713 3.3720 3.6263 3.6264 9.8917 9.9011 10.9384 10.9427 12.4098 12.4132 12.8457 12.8504 k = 0.3571 0.3235 0.6139 ( 3496 PWs) bands (ev): -20.4546 -20.4546 -20.4237 -20.4237 -6.3407 -6.3381 -5.9992 -5.9183 -5.2827 -5.1541 -4.7558 -4.6732 -4.2408 -4.1419 -4.0713 -4.0393 -2.9046 -2.8769 -2.2168 -2.2145 0.8079 0.8354 1.4038 1.4470 2.3252 2.3265 2.5881 2.6384 3.3593 3.3601 3.6268 3.6269 9.8674 9.8775 10.9826 10.9865 12.3843 12.3882 12.8211 12.8254 k = 0.3661 0.3316 0.6030 ( 3492 PWs) bands (ev): -20.4540 -20.4540 -20.4245 -20.4245 -6.3444 -6.3416 -5.9863 -5.8923 -5.3079 -5.1612 -4.7559 -4.6661 -4.2511 -4.1412 -4.0749 -4.0422 -2.9156 -2.8850 -2.1974 -2.1950 0.8013 0.8305 1.4179 1.4654 2.3110 2.3123 2.5936 2.6488 3.3469 3.3477 3.6270 3.6272 9.8471 9.8578 11.0230 11.0262 12.3612 12.3655 12.8043 12.8083 k = 0.3750 0.3396 0.5921 ( 3488 PWs) bands (ev): -20.4533 -20.4533 -20.4253 -20.4253 -6.3468 -6.3439 -5.9751 -5.8671 -5.3333 -5.1675 -4.7571 -4.6606 -4.2609 -4.1404 -4.0784 -4.0453 -2.9234 -2.8902 -2.1804 -2.1777 0.7974 0.8281 1.4300 1.4818 2.2976 2.2989 2.5987 2.6585 3.3341 3.3350 3.6269 3.6271 9.8307 9.8420 11.0589 11.0612 12.3407 12.3453 12.7958 12.7993 k = 0.3839 0.3477 0.5812 ( 3488 PWs) bands (ev): -20.4524 -20.4524 -20.4262 -20.4262 -6.3479 -6.3449 -5.9660 -5.8430 -5.3583 -5.1728 -4.7596 -4.6568 -4.2700 -4.1396 -4.0819 -4.0484 -2.9281 -2.8922 -2.1658 -2.1630 0.7962 0.8283 1.4401 1.4960 2.2848 2.2862 2.6035 2.6677 3.3210 3.3219 3.6264 3.6266 9.8185 9.8304 11.0896 11.0911 12.3231 12.3280 12.7958 12.7988 k = 0.3929 0.3558 0.5703 ( 3488 PWs) bands (ev): -20.4515 -20.4515 -20.4273 -20.4273 -6.3478 -6.3446 -5.9591 -5.8207 -5.3822 -5.1766 -4.7634 -4.6552 -4.2783 -4.1387 -4.0854 -4.0515 -2.9296 -2.8913 -2.1537 -2.1507 0.7977 0.8312 1.4481 1.5078 2.2729 2.2744 2.6081 2.6764 3.3077 3.3088 3.6255 3.6257 9.8104 9.8227 11.1149 11.1153 12.3088 12.3139 12.8040 12.8065 k = 0.4018 0.3639 0.5593 ( 3490 PWs) bands (ev): -20.4504 -20.4504 -20.4285 -20.4285 -6.3465 -6.3431 -5.9546 -5.8008 -5.4042 -5.1788 -4.7685 -4.6559 -4.2855 -4.1379 -4.0887 -4.0546 -2.9281 -2.8874 -2.1442 -2.1411 0.8020 0.8366 1.4539 1.5171 2.2618 2.2634 2.6125 2.6846 3.2945 3.2956 3.6241 3.6243 9.8064 9.8192 11.1337 11.1344 12.2981 12.3033 12.8198 12.8215 k = 0.4107 0.3720 0.5484 ( 3490 PWs) bands (ev): -20.4493 -20.4493 -20.4297 -20.4297 -6.3438 -6.3403 -5.9527 -5.7843 -5.4231 -5.1792 -4.7751 -4.6591 -4.2915 -4.1373 -4.0919 -4.0577 -2.9233 -2.8804 -2.1373 -2.1341 0.8089 0.8446 1.4575 1.5239 2.2515 2.2531 2.6169 2.6924 3.2815 3.2826 3.6222 3.6224 9.8065 9.8196 11.1462 11.1480 12.2910 12.2964 12.8338 12.8374 k = 0.4196 0.3801 0.5375 ( 3490 PWs) bands (ev): -20.4481 -20.4481 -20.4309 -20.4309 -6.3400 -6.3362 -5.9532 -5.7725 -5.4376 -5.1777 -4.7832 -4.6648 -4.2964 -4.1367 -4.0950 -4.0608 -2.9155 -2.8706 -2.1330 -2.1297 0.8184 0.8551 1.4589 1.5280 2.2418 2.2435 2.6215 2.7000 3.2686 3.2699 3.6198 3.6200 9.8105 9.8240 11.1530 11.1558 12.2876 12.2931 12.8246 12.8313 k = 0.4286 0.3882 0.5266 ( 3489 PWs) bands (ev): -20.4470 -20.4470 -20.4321 -20.4321 -6.3349 -6.3309 -5.9562 -5.7664 -5.4466 -5.1742 -4.7926 -4.6732 -4.3000 -4.1364 -4.0980 -4.0638 -2.9048 -2.8580 -2.1314 -2.1280 0.8304 0.8680 1.4580 1.5295 2.2327 2.2344 2.6264 2.7074 3.2563 3.2576 3.6169 3.6171 9.8184 9.8322 11.1544 11.1582 12.2875 12.2932 12.8109 12.8168 k = 0.4375 0.3962 0.5157 ( 3487 PWs) bands (ev): -20.4461 -20.4461 -20.4332 -20.4332 -6.3286 -6.3244 -5.9615 -5.7667 -5.4492 -5.1688 -4.8034 -4.6841 -4.3026 -4.1364 -4.1007 -4.0666 -2.8912 -2.8428 -2.1323 -2.1289 0.8447 0.8831 1.4550 1.5282 2.2240 2.2257 2.6318 2.7147 3.2445 3.2458 3.6136 3.6138 9.8301 9.8440 11.1511 11.1557 12.2902 12.2961 12.7940 12.7985 k = 0.4464 0.4043 0.5048 ( 3487 PWs) bands (ev): -20.4456 -20.4456 -20.4338 -20.4338 -6.3211 -6.3166 -5.9688 -5.7734 -5.4452 -5.1615 -4.8154 -4.6973 -4.3042 -4.1367 -4.1034 -4.0694 -2.8750 -2.8251 -2.1358 -2.1324 0.8613 0.9004 1.4498 1.5243 2.2154 2.2172 2.6379 2.7222 3.2333 3.2347 3.6097 3.6100 9.8452 9.8593 11.1436 11.1488 12.2951 12.3012 12.7726 12.7755 k = 0.4554 0.4124 0.4939 ( 3484 PWs) bands (ev): -20.4457 -20.4457 -20.4338 -20.4338 -6.3124 -6.3077 -5.9781 -5.7856 -5.4355 -5.1524 -4.8287 -4.7127 -4.3050 -4.1373 -4.1058 -4.0721 -2.8563 -2.8052 -2.1418 -2.1383 0.8798 0.9195 1.4426 1.5178 2.2067 2.2086 2.6448 2.7299 3.2229 3.2243 3.6055 3.6058 9.8638 9.8779 11.1326 11.1383 12.3012 12.3076 12.7465 12.7475 k = 0.4643 0.4205 0.4830 ( 3482 PWs) bands (ev): -20.4465 -20.4465 -20.4330 -20.4330 -6.3026 -6.2977 -5.9889 -5.8020 -5.4213 -5.1417 -4.8429 -4.7300 -4.3053 -4.1385 -4.1081 -4.0746 -2.8353 -2.7832 -2.1500 -2.1466 0.9002 0.9404 1.4334 1.5088 2.1978 2.1997 2.6527 2.7380 3.2134 3.2149 3.6009 3.6012 9.8854 9.8996 11.1187 11.1248 12.3076 12.3143 12.7151 12.7157 k = 0.4732 0.4286 0.4721 ( 3480 PWs) bands (ev): -20.4480 -20.4480 -20.4316 -20.4316 -6.2917 -6.2865 -6.0009 -5.8215 -5.4037 -5.1297 -4.8581 -4.7489 -4.3052 -4.1400 -4.1103 -4.0771 -2.8124 -2.7595 -2.1605 -2.1571 0.9221 0.9628 1.4226 1.4976 2.1883 2.1903 2.6616 2.7466 3.2049 3.2064 3.5960 3.5963 9.9098 9.9240 11.1027 11.1088 12.3131 12.3200 12.6789 12.6809 k = 0.4821 0.4367 0.4612 ( 3478 PWs) bands (ev): -20.4500 -20.4500 -20.4298 -20.4298 -6.2798 -6.2742 -6.0138 -5.8427 -5.3838 -5.1164 -4.8740 -4.7691 -4.3050 -4.1421 -4.1123 -4.0794 -2.7877 -2.7342 -2.1731 -2.1697 0.9454 0.9863 1.4102 1.4843 2.1781 2.1801 2.6717 2.7559 3.1974 3.1989 3.5908 3.5911 9.9368 9.9509 11.0851 11.0911 12.3165 12.3236 12.6396 12.6429 k = 0.4911 0.4448 0.4502 ( 3478 PWs) bands (ev): -20.4522 -20.4522 -20.4277 -20.4277 -6.2669 -6.2609 -6.0274 -5.8648 -5.3625 -5.1022 -4.8904 -4.7904 -4.3047 -4.1447 -4.1142 -4.0817 -2.7617 -2.7078 -2.1875 -2.1843 0.9695 1.0107 1.3966 1.4694 2.1668 2.1688 2.6831 2.7660 3.1909 3.1924 3.5855 3.5858 9.9659 9.9800 11.0664 11.0720 12.3166 12.3237 12.5976 12.6020 k = 0.5000 0.4529 0.4393 ( 3472 PWs) bands (ev): -20.4547 -20.4547 -20.4253 -20.4253 -6.2530 -6.2466 -6.0413 -5.8872 -5.3403 -5.0871 -4.9071 -4.8124 -4.3045 -4.1479 -4.1160 -4.0838 -2.7345 -2.6805 -2.2036 -2.2005 0.9943 1.0357 1.3822 1.4532 2.1544 2.1564 2.6957 2.7768 3.1853 3.1869 3.5800 3.5803 9.9969 10.0109 11.0470 11.0521 12.3120 12.3190 12.5533 12.5585 k = 0.5000 0.4529 0.4393 ( 3472 PWs) bands (ev): -20.4547 -20.4547 -20.4253 -20.4253 -6.2530 -6.2466 -6.0413 -5.8872 -5.3403 -5.0871 -4.9071 -4.8124 -4.3045 -4.1479 -4.1160 -4.0838 -2.7345 -2.6805 -2.2036 -2.2005 0.9943 1.0357 1.3822 1.4532 2.1544 2.1564 2.6957 2.7768 3.1853 3.1869 3.5800 3.5803 9.9969 10.0109 11.0470 11.0521 12.3120 12.3190 12.5533 12.5585 k = 0.5000 0.4529 0.4231 ( 3468 PWs) bands (ev): -20.4586 -20.4586 -20.4216 -20.4216 -6.2315 -6.2245 -6.0625 -5.9207 -5.3064 -5.0629 -4.9320 -4.8466 -4.3036 -4.1526 -4.1183 -4.0868 -2.6934 -2.6395 -2.2296 -2.2265 1.0309 1.0723 1.3603 1.4281 2.1344 2.1365 2.7168 2.7947 3.1785 3.1800 3.5717 3.5720 10.0442 10.0580 11.0157 11.0199 12.2974 12.3042 12.4835 12.4898 k = 0.5000 0.4529 0.4068 ( 3466 PWs) bands (ev): -20.4625 -20.4625 -20.4178 -20.4178 -6.2098 -6.2022 -6.0843 -5.9541 -5.2723 -5.0367 -4.9562 -4.8819 -4.3015 -4.1568 -4.1199 -4.0893 -2.6526 -2.5992 -2.2566 -2.2538 1.0654 1.1065 1.3391 1.4034 2.1137 2.1158 2.7403 2.8145 3.1731 3.1746 3.5634 3.5637 10.0910 10.1045 10.9809 10.9840 12.2743 12.2806 12.4115 12.4187 k = 0.5000 0.4529 0.3905 ( 3466 PWs) bands (ev): -20.4665 -20.4665 -20.4140 -20.4140 -6.1881 -6.1803 -6.1057 -5.9868 -5.2396 -5.0094 -4.9783 -4.9174 -4.2984 -4.1603 -4.1209 -4.0912 -2.6124 -2.5595 -2.2848 -2.2821 1.0958 1.1364 1.3204 1.3811 2.0922 2.0945 2.7660 2.8363 3.1692 3.1706 3.5551 3.5554 10.1368 10.1499 10.9436 10.9455 12.2413 12.2470 12.3385 12.3465 k = 0.5000 0.4529 0.3742 ( 3466 PWs) bands (ev): -20.4705 -20.4705 -20.4101 -20.4101 -6.1670 -6.1624 -6.1233 -6.0182 -5.2106 -4.9960 -4.9856 -4.9482 -4.2944 -4.1631 -4.1211 -4.0926 -2.5729 -2.5209 -2.3140 -2.3115 1.1188 1.1585 1.3077 1.3646 2.0704 2.0727 2.7939 2.8599 3.1667 3.1681 3.5469 3.5472 10.1811 10.1938 10.9045 10.9053 12.1981 12.2030 12.2655 12.2741 k = 0.5000 0.4529 0.3580 ( 3462 PWs) bands (ev): -20.4745 -20.4745 -20.4062 -20.4062 -6.1648 -6.1478 -6.1207 -6.0469 -5.1894 -5.0053 -4.9991 -4.9407 -4.2898 -4.1653 -4.1206 -4.0933 -2.5342 -2.4834 -2.3439 -2.3418 1.1296 1.1682 1.3055 1.3587 2.0484 2.0507 2.8237 2.8854 3.1656 3.1669 3.5388 3.5391 10.2233 10.2356 10.8643 10.8647 12.1454 12.1496 12.1932 12.2024 k = 0.5000 0.4529 0.3417 ( 3466 PWs) bands (ev): -20.4785 -20.4785 -20.4024 -20.4024 -6.1840 -6.1353 -6.1013 -6.0683 -5.1804 -5.0331 -5.0018 -4.9115 -4.2845 -4.1668 -4.1192 -4.0933 -2.4968 -2.4476 -2.3743 -2.3728 1.1254 1.1623 1.3166 1.3665 2.0263 2.0287 2.8553 2.9126 3.1657 3.1670 3.5307 3.5310 10.2628 10.2746 10.8233 10.8248 12.0848 12.0883 12.1222 12.1318 k = 0.5000 0.4529 0.3254 ( 3472 PWs) bands (ev): -20.4824 -20.4824 -20.3986 -20.3986 -6.2058 -6.1402 -6.0791 -6.0716 -5.1844 -5.0681 -4.9848 -4.8800 -4.2788 -4.1678 -4.1169 -4.0926 -2.4608 -2.4191 -2.4043 -2.3994 1.1090 1.1435 1.3382 1.3855 2.0043 2.0069 2.8885 2.9414 3.1669 3.1681 3.5229 3.5232 10.2990 10.3103 10.7831 10.7856 12.0183 12.0213 12.0530 12.0628 k = 0.5000 0.4529 0.3092 ( 3476 PWs) bands (ev): -20.4863 -20.4863 -20.3948 -20.3948 -6.2279 -6.1606 -6.0588 -6.0567 -5.1974 -5.1023 -4.9581 -4.8482 -4.2728 -4.1683 -4.1136 -4.0910 -2.4411 -2.4407 -2.4217 -2.3760 1.0851 1.1165 1.3657 1.4109 1.9827 1.9854 2.9230 2.9716 3.1690 3.1702 3.5152 3.5155 10.3313 10.3419 10.7445 10.7479 11.9481 11.9507 11.9859 11.9958 k = 0.5000 0.4529 0.2929 ( 3478 PWs) bands (ev): -20.4901 -20.4901 -20.3911 -20.3911 -6.2497 -6.1855 -6.0410 -6.0346 -5.2148 -5.1352 -4.9264 -4.8167 -4.2665 -4.1684 -4.1092 -4.0886 -2.4730 -2.4711 -2.3903 -2.3447 1.0570 1.0850 1.3959 1.4394 1.9616 1.9645 2.9587 3.0030 3.1721 3.1732 3.5077 3.5080 10.3587 10.3686 10.7082 10.7123 11.8761 11.8785 11.9213 11.9312 k = 0.5000 0.4529 0.2766 ( 3478 PWs) bands (ev): -20.4937 -20.4937 -20.3875 -20.3875 -6.2709 -6.2111 -6.0224 -6.0134 -5.2339 -5.1664 -4.8925 -4.7858 -4.2600 -4.1680 -4.1038 -4.0853 -2.5056 -2.5038 -2.3583 -2.3145 1.0264 1.0510 1.4270 1.4689 1.9413 1.9443 2.9951 3.0354 3.1759 3.1770 3.5004 3.5007 10.3807 10.3897 10.6748 10.6794 11.8042 11.8062 11.8594 11.8694 k = 0.5000 0.4529 0.2603 ( 3480 PWs) bands (ev): -20.4973 -20.4973 -20.3840 -20.3839 -6.2913 -6.2361 -6.0041 -5.9932 -5.2529 -5.1954 -4.8580 -4.7561 -4.2533 -4.1673 -4.0973 -4.0810 -2.5383 -2.5368 -2.3277 -2.2859 0.9946 1.0159 1.4579 1.4983 1.9218 1.9250 3.0321 3.0685 3.1803 3.1814 3.4934 3.4937 10.3965 10.4044 10.6451 10.6498 11.7338 11.7356 11.8005 11.8105 k = 0.5000 0.4529 0.2441 ( 3484 PWs) bands (ev): -20.5008 -20.5008 -20.3805 -20.3805 -6.3108 -6.2601 -5.9869 -5.9744 -5.2709 -5.2221 -4.8241 -4.7278 -4.2465 -4.1663 -4.0896 -4.0756 -2.5710 -2.5697 -2.2986 -2.2590 0.9622 0.9803 1.4881 1.5269 1.9033 1.9068 3.0694 3.1021 3.1852 3.1862 3.4866 3.4869 10.4057 10.4122 10.6194 10.6238 11.6662 11.6677 11.7446 11.7547 k = 0.5000 0.4529 0.2278 ( 3484 PWs) bands (ev): -20.5041 -20.5041 -20.3773 -20.3773 -6.3293 -6.2830 -5.9711 -5.9572 -5.2872 -5.2462 -4.7912 -4.7012 -4.2396 -4.1651 -4.0810 -4.0693 -2.6033 -2.6021 -2.2712 -2.2338 0.9298 0.9448 1.5171 1.5543 1.8859 1.8896 3.1066 3.1358 3.1905 3.1914 3.4802 3.4804 10.4083 10.4130 10.5978 10.6014 11.6025 11.6037 11.6921 11.7022 k = 0.5000 0.4529 0.2115 ( 3480 PWs) bands (ev): -20.5072 -20.5072 -20.3741 -20.3741 -6.3467 -6.3045 -5.9569 -5.9418 -5.3016 -5.2675 -4.7600 -4.6766 -4.2326 -4.1637 -4.0713 -4.0619 -2.6349 -2.6340 -2.2454 -2.2103 0.8976 0.9100 1.5447 1.5801 1.8698 1.8737 3.1433 3.1693 3.1960 3.1968 3.4740 3.4743 10.4050 10.4078 10.5793 10.5819 11.5433 11.5443 11.6431 11.6531 k = 0.5000 0.4529 0.1953 ( 3492 PWs) bands (ev): -20.5102 -20.5102 -20.3712 -20.3712 -6.3629 -6.3247 -5.9445 -5.9285 -5.3137 -5.2857 -4.7307 -4.6542 -4.2256 -4.1622 -4.0608 -4.0537 -2.6658 -2.6650 -2.2213 -2.1888 0.8662 0.8761 1.5705 1.6042 1.8550 1.8592 3.1792 3.2009 3.2023 3.2028 3.4681 3.4683 10.3973 10.3983 10.5626 10.5642 11.4892 11.4900 11.5976 11.6076 k = 0.5000 0.4529 0.1790 ( 3488 PWs) bands (ev): -20.5130 -20.5130 -20.3684 -20.3684 -6.3779 -6.3435 -5.9340 -5.9174 -5.3235 -5.3010 -4.7035 -4.6341 -4.2186 -4.1607 -4.0496 -4.0446 -2.6955 -2.6949 -2.1990 -2.1690 0.8358 0.8436 1.5944 1.6262 1.8419 1.8462 3.2071 3.2078 3.2141 3.2343 3.4627 3.4629 10.3861 10.3867 10.5464 10.5471 11.4407 11.4413 11.5558 11.5656 k = 0.5000 0.4529 0.1627 ( 3484 PWs) bands (ev): -20.5156 -20.5156 -20.3658 -20.3658 -6.3916 -6.3608 -5.9253 -5.9084 -5.3311 -5.3133 -4.6787 -4.6164 -4.2116 -4.1593 -4.0380 -4.0349 -2.7238 -2.7233 -2.1785 -2.1511 0.8068 0.8127 1.6161 1.6458 1.8304 1.8348 3.2126 3.2133 3.2474 3.2651 3.4576 3.4579 10.3730 10.3747 10.5295 10.5296 11.3977 11.3983 11.5177 11.5273 k = 0.5000 0.4529 0.1464 ( 3488 PWs) bands (ev): -20.5180 -20.5180 -20.3634 -20.3634 -6.4040 -6.3767 -5.9183 -5.9016 -5.3365 -5.3228 -4.6563 -4.6010 -4.2048 -4.1579 -4.0262 -4.0247 -2.7506 -2.7502 -2.1598 -2.1350 0.7795 0.7838 1.6354 1.6628 1.8209 1.8252 3.2179 3.2185 3.2790 3.2942 3.4530 3.4532 10.3600 10.3626 10.5114 10.5118 11.3601 11.3607 11.4835 11.4927 k = 0.5000 0.4529 0.1302 ( 3490 PWs) bands (ev): -20.5201 -20.5201 -20.3613 -20.3613 -6.4151 -6.3911 -5.9129 -5.8968 -5.3401 -5.3298 -4.6363 -4.5879 -4.1982 -4.1567 -4.0145 -4.0144 -2.7754 -2.7752 -2.1429 -2.1208 0.7541 0.7571 1.6522 1.6770 1.8134 1.8175 3.2229 3.2234 3.3084 3.3215 3.4488 3.4490 10.3479 10.3510 10.4927 10.4933 11.3279 11.3284 11.4530 11.4619 k = 0.5000 0.4529 0.1139 ( 3482 PWs) bands (ev): -20.5221 -20.5221 -20.3593 -20.3593 -6.4247 -6.4040 -5.9089 -5.8937 -5.3420 -5.3345 -4.6188 -4.5771 -4.1919 -4.1558 -4.0042 -4.0033 -2.7981 -2.7979 -2.1278 -2.1084 0.7309 0.7330 1.6662 1.6881 1.8082 1.8118 3.2276 3.2280 3.3354 3.3465 3.4450 3.4452 10.3371 10.3404 10.4739 10.4746 11.3006 11.3011 11.4265 11.4348 k = 0.5000 0.4529 0.0976 ( 3490 PWs) bands (ev): -20.5238 -20.5238 -20.3576 -20.3576 -6.4329 -6.4153 -5.9059 -5.8921 -5.3428 -5.3375 -4.6035 -4.5683 -4.1859 -4.1551 -3.9944 -3.9928 -2.8184 -2.8183 -2.1145 -2.0978 0.7102 0.7115 1.6775 1.6961 1.8052 1.8081 3.2317 3.2321 3.3596 3.3687 3.4417 3.4419 10.3277 10.3311 10.4557 10.4564 11.2779 11.2785 11.4037 11.4113 k = 0.5000 0.4529 0.0814 ( 3494 PWs) bands (ev): -20.5252 -20.5252 -20.3562 -20.3562 -6.4397 -6.4252 -5.9037 -5.8917 -5.3427 -5.3390 -4.5905 -4.5616 -4.1803 -4.1548 -3.9853 -3.9835 -2.8360 -2.8360 -2.1031 -2.0892 0.6923 0.6930 1.6861 1.7013 1.8042 1.8061 3.2353 3.2357 3.3806 3.3881 3.4388 3.4390 10.3200 10.3232 10.4388 10.4395 11.2596 11.2601 11.3848 11.3915 k = 0.5000 0.4529 0.0651 ( 3494 PWs) bands (ev): -20.5264 -20.5264 -20.3550 -20.3550 -6.4451 -6.4335 -5.9021 -5.8921 -5.3420 -5.3396 -4.5795 -4.5567 -4.1752 -4.1549 -3.9774 -3.9755 -2.8508 -2.8507 -2.0935 -2.0823 0.6773 0.6776 1.6923 1.7041 1.8045 1.8057 3.2384 3.2387 3.3983 3.4042 3.4365 3.4367 10.3139 10.3167 10.4240 10.4246 11.2452 11.2458 11.3696 11.3753 k = 0.5000 0.4529 0.0488 ( 3496 PWs) bands (ev): -20.5273 -20.5273 -20.3540 -20.3540 -6.4489 -6.4402 -5.9007 -5.8931 -5.3412 -5.3397 -4.5706 -4.5536 -4.1707 -4.1555 -3.9707 -3.9691 -2.8624 -2.8624 -2.0856 -2.0773 0.6654 0.6654 1.6967 1.7052 1.8056 1.8061 3.2408 3.2410 3.4124 3.4168 3.4346 3.4349 10.3094 10.3116 10.4118 10.4122 11.2346 11.2351 11.3579 11.3624 k = 0.5000 0.4529 0.0325 ( 3504 PWs) bands (ev): -20.5280 -20.5280 -20.3534 -20.3534 -6.4512 -6.4455 -5.8995 -5.8943 -5.3403 -5.3395 -4.5635 -4.5523 -4.1667 -4.1565 -3.9657 -3.9645 -2.8709 -2.8709 -2.0797 -2.0741 0.6567 0.6567 1.6997 1.7051 1.8068 1.8069 3.2426 3.2427 3.4227 3.4258 3.4333 3.4336 10.3063 10.3079 10.4027 10.4030 11.2274 11.2278 11.3495 11.3525 k = 0.5000 0.4529 0.0163 ( 3516 PWs) bands (ev): -20.5284 -20.5284 -20.3530 -20.3530 -6.4521 -6.4492 -5.8983 -5.8957 -5.3397 -5.3393 -4.5581 -4.5526 -4.1632 -4.1582 -3.9625 -3.9619 -2.8761 -2.8761 -2.0755 -2.0727 0.6515 0.6515 1.7018 1.7044 1.8077 1.8077 3.2436 3.2437 3.4290 3.4307 3.4327 3.4330 10.3047 10.3055 10.3971 10.3973 11.2233 11.2235 11.3438 11.3450 k = 0.5000 0.4529 0.0000 ( 3508 PWs) bands (ev): -20.5285 -20.5285 -20.3528 -20.3528 -6.4514 -6.4514 -5.8971 -5.8971 -5.3394 -5.3394 -4.5545 -4.5545 -4.1604 -4.1604 -3.9612 -3.9612 -2.8778 -2.8778 -2.0732 -2.0732 0.6498 0.6498 1.7033 1.7033 1.8080 1.8080 3.2440 3.2440 3.4312 3.4312 3.4332 3.4332 10.3044 10.3044 10.3953 10.3953 11.2221 11.2221 11.3416 11.3416 k = 0.0000 0.0000 0.7448 ( 3498 PWs) bands (ev): -20.4653 -20.4653 -20.4121 -20.4121 -6.4771 -6.4771 -5.8785 -5.8785 -5.1895 -5.1895 -4.6451 -4.6451 -4.1170 -4.1170 -4.0394 -4.0394 -3.2078 -3.2078 -1.9624 -1.9624 0.5316 0.5316 1.6180 1.6180 2.3154 2.3154 2.6529 2.6529 3.3828 3.3828 3.6889 3.6889 9.4456 9.4456 10.9897 10.9897 12.1895 12.1895 12.6920 12.6920 k = 0.0119 0.0108 0.7448 ( 3494 PWs) bands (ev): -20.4652 -20.4652 -20.4122 -20.4122 -6.4764 -6.4764 -5.8794 -5.8794 -5.1894 -5.1894 -4.6454 -4.6454 -4.1174 -4.1174 -4.0392 -4.0392 -3.2060 -3.2060 -1.9641 -1.9641 0.5332 0.5332 1.6166 1.6166 2.3160 2.3160 2.6525 2.6525 3.3831 3.3831 3.6887 3.6887 9.4481 9.4481 10.9894 10.9894 12.1911 12.1911 12.6943 12.6943 k = 0.0238 0.0216 0.7448 ( 3500 PWs) bands (ev): -20.4651 -20.4651 -20.4123 -20.4123 -6.4743 -6.4743 -5.8821 -5.8821 -5.1892 -5.1892 -4.6462 -4.6462 -4.1185 -4.1185 -4.0387 -4.0387 -3.2008 -3.2008 -1.9693 -1.9693 0.5380 0.5380 1.6124 1.6124 2.3176 2.3176 2.6512 2.6512 3.3838 3.3838 3.6878 3.6878 9.4556 9.4556 10.9886 10.9886 12.1959 12.1959 12.7012 12.7012 k = 0.0357 0.0323 0.7448 ( 3504 PWs) bands (ev): -20.4649 -20.4649 -20.4125 -20.4125 -6.4709 -6.4709 -5.8867 -5.8867 -5.1888 -5.1888 -4.6477 -4.6477 -4.1202 -4.1202 -4.0378 -4.0378 -3.1921 -3.1921 -1.9779 -1.9779 0.5459 0.5459 1.6054 1.6054 2.3204 2.3204 2.6491 2.6491 3.3851 3.3851 3.6863 3.6863 9.4680 9.4680 10.9870 10.9870 12.2038 12.2038 12.7125 12.7125 k = 0.0476 0.0431 0.7448 ( 3494 PWs) bands (ev): -20.4646 -20.4646 -20.4128 -20.4128 -6.4662 -6.4662 -5.8931 -5.8931 -5.1881 -5.1881 -4.6498 -4.6498 -4.1224 -4.1224 -4.0368 -4.0368 -3.1799 -3.1799 -1.9898 -1.9898 0.5569 0.5569 1.5956 1.5956 2.3242 2.3242 2.6462 2.6462 3.3869 3.3869 3.6843 3.6843 9.4852 9.4852 10.9843 10.9843 12.2148 12.2148 12.7284 12.7284 k = 0.0595 0.0539 0.7448 ( 3490 PWs) bands (ev): -20.4642 -20.4642 -20.4132 -20.4132 -6.4601 -6.4601 -5.9013 -5.9013 -5.1869 -5.1869 -4.6527 -4.6527 -4.1249 -4.1249 -4.0356 -4.0356 -3.1643 -3.1643 -2.0050 -2.0050 0.5709 0.5709 1.5832 1.5832 2.3289 2.3289 2.6425 2.6425 3.3891 3.3891 3.6817 3.6817 9.5073 9.5073 10.9801 10.9801 12.2290 12.2290 12.7487 12.7487 k = 0.0714 0.0647 0.7448 ( 3490 PWs) bands (ev): -20.4638 -20.4638 -20.4137 -20.4137 -6.4527 -6.4527 -5.9114 -5.9114 -5.1850 -5.1850 -4.6566 -4.6566 -4.1277 -4.1277 -4.0345 -4.0345 -3.1454 -3.1454 -2.0233 -2.0233 0.5877 0.5877 1.5682 1.5682 2.3347 2.3347 2.6379 2.6379 3.3918 3.3918 3.6786 3.6786 9.5340 9.5340 10.9737 10.9737 12.2462 12.2462 12.7735 12.7735 k = 0.0833 0.0755 0.7448 ( 3494 PWs) bands (ev): -20.4632 -20.4632 -20.4142 -20.4142 -6.4440 -6.4440 -5.9231 -5.9231 -5.1825 -5.1825 -4.6613 -4.6613 -4.1306 -4.1306 -4.0333 -4.0333 -3.1233 -3.1233 -2.0448 -2.0448 0.6072 0.6072 1.5506 1.5506 2.3414 2.3414 2.6326 2.6326 3.3948 3.3948 3.6751 3.6751 9.5653 9.5653 10.9647 10.9647 12.2664 12.2664 12.8025 12.8025 k = 0.0952 0.0863 0.7448 ( 3494 PWs) bands (ev): -20.4627 -20.4627 -20.4148 -20.4148 -6.4340 -6.4340 -5.9366 -5.9366 -5.1791 -5.1791 -4.6671 -4.6671 -4.1335 -4.1335 -4.0323 -4.0323 -3.0981 -3.0981 -2.0691 -2.0691 0.6293 0.6293 1.5307 1.5307 2.3489 2.3489 2.6266 2.6266 3.3981 3.3981 3.6711 3.6711 9.6011 9.6011 10.9522 10.9522 12.2897 12.2897 12.8358 12.8358 k = 0.1071 0.0970 0.7448 ( 3514 PWs) bands (ev): -20.4620 -20.4620 -20.4155 -20.4155 -6.4227 -6.4227 -5.9517 -5.9517 -5.1748 -5.1748 -4.6740 -4.6740 -4.1363 -4.1363 -4.0314 -4.0314 -3.0701 -3.0701 -2.0963 -2.0963 0.6538 0.6538 1.5084 1.5084 2.3573 2.3573 2.6198 2.6198 3.4018 3.4018 3.6668 3.6668 9.6411 9.6411 10.9357 10.9357 12.3158 12.3158 12.8732 12.8732 k = 0.1190 0.1078 0.7448 ( 3506 PWs) bands (ev): -20.4613 -20.4613 -20.4161 -20.4161 -6.4103 -6.4103 -5.9682 -5.9682 -5.1696 -5.1696 -4.6818 -4.6818 -4.1389 -4.1389 -4.0306 -4.0306 -3.0393 -3.0393 -2.1261 -2.1261 0.6805 0.6805 1.4841 1.4841 2.3664 2.3664 2.6124 2.6124 3.4057 3.4057 3.6622 3.6622 9.6851 9.6851 10.9145 10.9145 12.3448 12.3448 12.9146 12.9146 k = 0.1310 0.1186 0.7448 ( 3514 PWs) bands (ev): -20.4606 -20.4606 -20.4169 -20.4169 -6.3967 -6.3967 -5.9861 -5.9861 -5.1635 -5.1635 -4.6906 -4.6906 -4.1414 -4.1414 -4.0300 -4.0300 -3.0059 -3.0059 -2.1583 -2.1583 0.7090 0.7090 1.4579 1.4579 2.3762 2.3762 2.6042 2.6042 3.4098 3.4098 3.6574 3.6574 9.7330 9.7330 10.8880 10.8880 12.3765 12.3765 12.9598 12.9598 k = 0.1429 0.1294 0.7448 ( 3502 PWs) bands (ev): -20.4599 -20.4599 -20.4176 -20.4176 -6.3819 -6.3819 -6.0053 -6.0053 -5.1565 -5.1565 -4.7001 -4.7001 -4.1435 -4.1435 -4.0296 -4.0296 -2.9702 -2.9702 -2.1928 -2.1928 0.7394 0.7394 1.4299 1.4299 2.3866 2.3866 2.5955 2.5955 3.4141 3.4141 3.6526 3.6526 9.7846 9.7846 10.8561 10.8561 12.4109 12.4109 13.0085 13.0085 k = 0.1548 0.1402 0.7448 ( 3498 PWs) bands (ev): -20.4592 -20.4592 -20.4183 -20.4183 -6.3660 -6.3660 -6.0254 -6.0254 -5.1489 -5.1489 -4.7102 -4.7102 -4.1454 -4.1454 -4.0292 -4.0292 -2.9325 -2.9325 -2.2293 -2.2293 0.7711 0.7711 1.4004 1.4004 2.3975 2.3975 2.5862 2.5862 3.4184 3.4184 3.6477 3.6477 9.8394 9.8394 10.8185 10.8185 12.4479 12.4479 13.0603 13.0603 k = 0.1667 0.1510 0.7448 ( 3496 PWs) bands (ev): -20.4585 -20.4585 -20.4190 -20.4190 -6.3492 -6.3492 -6.0464 -6.0464 -5.1409 -5.1409 -4.7206 -4.7206 -4.1470 -4.1470 -4.0290 -4.0290 -2.8930 -2.8930 -2.2677 -2.2677 0.8040 0.8040 1.3697 1.3697 2.4088 2.4088 2.5764 2.5764 3.4226 3.4226 3.6429 3.6429 9.8973 9.8973 10.7753 10.7753 12.4873 12.4873 13.0992 13.0992 k = 0.1786 0.1617 0.7448 ( 3484 PWs) bands (ev): -20.4578 -20.4578 -20.4197 -20.4197 -6.3314 -6.3314 -6.0681 -6.0681 -5.1328 -5.1328 -4.7309 -4.7309 -4.1484 -4.1484 -4.0289 -4.0289 -2.8519 -2.8519 -2.3076 -2.3076 0.8375 0.8375 1.3382 1.3382 2.4205 2.4205 2.5661 2.5661 3.4266 3.4266 3.6384 3.6384 9.9579 9.9579 10.7268 10.7268 12.5290 12.5290 13.0794 13.0794 k = 0.1905 0.1725 0.7448 ( 3484 PWs) bands (ev): -20.4572 -20.4572 -20.4203 -20.4203 -6.3127 -6.3127 -6.0902 -6.0902 -5.1249 -5.1249 -4.7408 -4.7408 -4.1495 -4.1495 -4.0288 -4.0288 -2.8098 -2.8098 -2.3488 -2.3488 0.8712 0.8712 1.3062 1.3062 2.4324 2.4324 2.5554 2.5554 3.4303 3.4303 3.6342 3.6342 10.0209 10.0209 10.6735 10.6735 12.5728 12.5728 13.0473 13.0473 k = 0.2024 0.1833 0.7448 ( 3486 PWs) bands (ev): -20.4567 -20.4567 -20.4209 -20.4209 -6.2933 -6.2933 -6.1126 -6.1126 -5.1175 -5.1175 -4.7499 -4.7499 -4.1504 -4.1504 -4.0288 -4.0288 -2.7668 -2.7668 -2.3909 -2.3909 0.9042 0.9042 1.2745 1.2745 2.4446 2.4446 2.5442 2.5442 3.4336 3.4336 3.6305 3.6305 10.0858 10.0858 10.6161 10.6161 12.6185 12.6185 13.0077 13.0077 k = 0.2143 0.1941 0.7448 ( 3486 PWs) bands (ev): -20.4562 -20.4562 -20.4213 -20.4213 -6.2734 -6.2734 -6.1350 -6.1350 -5.1111 -5.1111 -4.7576 -4.7576 -4.1511 -4.1511 -4.0288 -4.0288 -2.7237 -2.7237 -2.4334 -2.4334 0.9355 0.9355 1.2443 1.2443 2.4568 2.4568 2.5329 2.5329 3.4364 3.4364 3.6275 3.6275 10.1521 10.1521 10.5552 10.5552 12.6659 12.6659 12.9630 12.9630 k = 0.2262 0.2049 0.7448 ( 3482 PWs) bands (ev): -20.4559 -20.4559 -20.4217 -20.4217 -6.2532 -6.2532 -6.1569 -6.1569 -5.1062 -5.1062 -4.7635 -4.7635 -4.1515 -4.1515 -4.0288 -4.0288 -2.6816 -2.6816 -2.4750 -2.4750 0.9630 0.9630 1.2178 1.2178 2.4688 2.4688 2.5214 2.5214 3.4384 3.4384 3.6252 3.6252 10.2192 10.2192 10.4917 10.4917 12.7146 12.7146 12.9151 12.9151 k = 0.2381 0.2156 0.7448 ( 3476 PWs) bands (ev): -20.4557 -20.4557 -20.4219 -20.4219 -6.2342 -6.2342 -6.1770 -6.1770 -5.1031 -5.1031 -4.7672 -4.7672 -4.1518 -4.1518 -4.0289 -4.0289 -2.6440 -2.6440 -2.5122 -2.5122 0.9829 0.9829 1.1983 1.1983 2.4800 2.4800 2.5106 2.5106 3.4397 3.4397 3.6238 3.6238 10.2860 10.2860 10.4271 10.4271 12.7644 12.7644 12.8655 12.8655 k = 0.2500 0.2264 0.7448 ( 3480 PWs) bands (ev): -20.4556 -20.4556 -20.4220 -20.4220 -6.2236 -6.2236 -6.1880 -6.1880 -5.1020 -5.1020 -4.7685 -4.7685 -4.1519 -4.1519 -4.0289 -4.0289 -2.6251 -2.6251 -2.5310 -2.5310 0.9905 0.9905 1.1909 1.1909 2.4865 2.4865 2.5043 2.5043 3.4401 3.4401 3.6233 3.6233 10.3370 10.3370 10.3767 10.3767 12.8123 12.8123 12.8175 12.8175 Writing output data file RbBH4.save init_run : 1.00s CPU 0.59s WALL ( 1 calls) electrons : 261.96s CPU 165.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.10s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 261.96s CPU 165.03s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.19s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.37s WALL ( 331 calls) cegterg : 226.31s CPU 144.49s WALL ( 593 calls) Called by sum_band: Called by *egterg: h_psi : 167.83s CPU 97.96s WALL ( 8613 calls) s_psi : 5.85s CPU 3.65s WALL ( 8613 calls) g_psi : 0.23s CPU 0.15s WALL ( 7689 calls) cdiaghg : 65.39s CPU 47.59s WALL ( 8020 calls) cegterg:over : 6.56s CPU 4.25s WALL ( 7689 calls) cegterg:upda : 5.45s CPU 3.66s WALL ( 7689 calls) cegterg:last : 2.67s CPU 1.75s WALL ( 1255 calls) cdiaghg:chol : 3.56s CPU 2.60s WALL ( 8020 calls) cdiaghg:inve : 1.76s CPU 1.31s WALL ( 8020 calls) cdiaghg:para : 3.65s CPU 2.65s WALL ( 16040 calls) Called by h_psi: h_psi:vloc : 152.98s CPU 88.76s WALL ( 8613 calls) h_psi:vnl : 14.56s CPU 9.05s WALL ( 8613 calls) add_vuspsi : 8.08s CPU 4.86s WALL ( 8613 calls) General routines calbec : 6.44s CPU 4.17s WALL ( 8613 calls) fft : 0.07s CPU 0.04s WALL ( 19 calls) ffts : 0.02s CPU 0.01s WALL ( 4 calls) fftw : 144.15s CPU 83.32s WALL ( 645872 calls) interpolate : 0.02s CPU 0.01s WALL ( 4 calls) davcio : 0.36s CPU 0.55s WALL ( 662 calls) Parallel routines fft_scatter : 57.75s CPU 35.40s WALL ( 645895 calls) PWSCF : 4m35.32s CPU 3m16.18s WALL This run was terminated on: 1:56:38 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=