Program PWSCF v.5.1.1 starts on 12Jun2016 at 19:57:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaGe3Pd.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 29 8 2414 469 74 Max 89 30 9 2415 484 77 Sum 4233 1437 417 115889 22899 3645 bravais-lattice index = 14 lattice parameter (alat) = 11.5277 a.u. unit-cell volume = 724.2811 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 448.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.527743 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.721738 celldm(5)= -0.721738 celldm(6)= 0.443475 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.443475 0.896287 0.000000 ) a(3) = ( -0.721738 -0.448143 0.527506 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.494792 0.947857 ) b(2) = ( 0.000000 1.115714 0.947857 ) b(3) = ( 0.000000 0.000000 1.895714 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 for Ba read from file: /home/autes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Pd 10.00 106.42000 Pd( 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: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0000000 0.0193440), wk = 0.0030769 k( 3) = ( 0.0000000 0.0000000 0.0386880), wk = 0.0030769 k( 4) = ( 0.0000000 0.0000000 0.0580320), wk = 0.0030769 k( 5) = ( 0.0000000 0.0000000 0.0773761), wk = 0.0030769 k( 6) = ( 0.0000000 0.0000000 0.0967201), wk = 0.0030769 k( 7) = ( 0.0000000 0.0000000 0.1160641), wk = 0.0030769 k( 8) = ( 0.0000000 0.0000000 0.1354081), wk = 0.0030769 k( 9) = ( 0.0000000 0.0000000 0.1547521), wk = 0.0030769 k( 10) = ( 0.0000000 0.0000000 0.1740961), wk = 0.0030769 k( 11) = ( 0.0000000 0.0000000 0.1934402), wk = 0.0030769 k( 12) = ( 0.0000000 0.0000000 0.2127842), wk = 0.0030769 k( 13) = ( 0.0000000 0.0000000 0.2321282), wk = 0.0030769 k( 14) = ( 0.0000000 0.0000000 0.2514722), wk = 0.0030769 k( 15) = ( 0.0000000 0.0000000 0.2708162), wk = 0.0030769 k( 16) = ( 0.0000000 0.0000000 0.2901602), wk = 0.0030769 k( 17) = ( 0.0000000 0.0000000 0.3095043), wk = 0.0030769 k( 18) = ( 0.0000000 0.0000000 0.3288483), wk = 0.0030769 k( 19) = ( 0.0000000 0.0000000 0.3481923), wk = 0.0030769 k( 20) = ( 0.0000000 0.0000000 0.3675363), wk = 0.0030769 k( 21) = ( 0.0000000 0.0000000 0.3868803), wk = 0.0030769 k( 22) = ( 0.0000000 0.0000000 0.4062243), wk = 0.0030769 k( 23) = ( 0.0000000 0.0000000 0.4255684), wk = 0.0030769 k( 24) = ( 0.0000000 0.0000000 0.4449124), wk = 0.0030769 k( 25) = ( 0.0000000 0.0000000 0.4642564), wk = 0.0030769 k( 26) = ( 0.0000000 0.0000000 0.4836004), wk = 0.0030769 k( 27) = ( 0.0000000 0.0000000 0.5029444), wk = 0.0030769 k( 28) = ( 0.0000000 0.0000000 0.5222884), wk = 0.0030769 k( 29) = ( 0.0000000 0.0000000 0.5416324), wk = 0.0030769 k( 30) = ( 0.0000000 0.0000000 0.5609765), wk = 0.0030769 k( 31) = ( 0.0000000 0.0000000 0.5803205), wk = 0.0030769 k( 32) = ( 0.0000000 0.0000000 0.5996645), wk = 0.0030769 k( 33) = ( 0.0000000 0.0000000 0.6190085), wk = 0.0030769 k( 34) = ( 0.0000000 0.0000000 0.6383525), wk = 0.0030769 k( 35) = ( 0.0000000 0.0000000 0.6576965), wk = 0.0030769 k( 36) = ( 0.0000000 0.0000000 0.6770406), wk = 0.0030769 k( 37) = ( 0.0000000 0.0000000 0.6963846), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.7157286), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.7350726), wk = 0.0030769 k( 40) = ( 0.0000000 0.0000000 0.7544166), wk = 0.0030769 k( 41) = ( 0.0000000 0.0000000 0.7737606), wk = 0.0030769 k( 42) = ( 0.0000000 0.0000000 0.7931047), wk = 0.0030769 k( 43) = ( 0.0000000 0.0000000 0.8124487), wk = 0.0030769 k( 44) = ( 0.0000000 0.0000000 0.8317927), wk = 0.0030769 k( 45) = ( 0.0000000 0.0000000 0.8511367), wk = 0.0030769 k( 46) = ( 0.0000000 0.0000000 0.8704807), wk = 0.0030769 k( 47) = ( 0.0000000 0.0000000 0.8898247), wk = 0.0030769 k( 48) = ( 0.0000000 0.0000000 0.9091687), wk = 0.0030769 k( 49) = ( 0.0000000 0.0000000 0.9285128), wk = 0.0030769 k( 50) = ( 0.0000000 0.0000000 0.9478568), wk = 0.0030769 k( 51) = ( 0.0000000 0.0000000 0.9478568), wk = 0.0030769 k( 52) = ( -0.0096386 0.0155231 0.9478568), wk = 0.0030769 k( 53) = ( -0.0192773 0.0310461 0.9478568), wk = 0.0030769 k( 54) = ( -0.0289159 0.0465692 0.9478568), wk = 0.0030769 k( 55) = ( -0.0385545 0.0620923 0.9478568), wk = 0.0030769 k( 56) = ( -0.0481931 0.0776154 0.9478568), wk = 0.0030769 k( 57) = ( -0.0578318 0.0931384 0.9478568), wk = 0.0030769 k( 58) = ( -0.0674704 0.1086615 0.9478568), wk = 0.0030769 k( 59) = ( -0.0771090 0.1241846 0.9478568), wk = 0.0030769 k( 60) = ( -0.0867477 0.1397076 0.9478568), wk = 0.0030769 k( 61) = ( -0.0963863 0.1552307 0.9478568), wk = 0.0030769 k( 62) = ( -0.0963863 0.1552307 0.9478568), wk = 0.0030769 k( 63) = ( -0.1035937 0.1668383 0.9341936), wk = 0.0030769 k( 64) = ( -0.1108011 0.1784458 0.9205305), wk = 0.0030769 k( 65) = ( -0.1180085 0.1900533 0.9068674), wk = 0.0030769 k( 66) = ( -0.1252158 0.2016609 0.8932042), wk = 0.0030769 k( 67) = ( -0.1324232 0.2132684 0.8795411), wk = 0.0030769 k( 68) = ( -0.1396306 0.2248760 0.8658779), wk = 0.0030769 k( 69) = ( -0.1468380 0.2364835 0.8522148), wk = 0.0030769 k( 70) = ( -0.1540454 0.2480910 0.8385516), wk = 0.0030769 k( 71) = ( -0.1612528 0.2596986 0.8248885), wk = 0.0030769 k( 72) = ( -0.1684602 0.2713061 0.8112253), wk = 0.0030769 k( 73) = ( -0.1756676 0.2829137 0.7975622), wk = 0.0030769 k( 74) = ( -0.1828749 0.2945212 0.7838991), wk = 0.0030769 k( 75) = ( -0.1900823 0.3061287 0.7702359), wk = 0.0030769 k( 76) = ( -0.1972897 0.3177363 0.7565728), wk = 0.0030769 k( 77) = ( -0.2044971 0.3293438 0.7429096), wk = 0.0030769 k( 78) = ( -0.2117045 0.3409514 0.7292465), wk = 0.0030769 k( 79) = ( -0.2189119 0.3525589 0.7155834), wk = 0.0030769 k( 80) = ( -0.2261193 0.3641665 0.7019202), wk = 0.0030769 k( 81) = ( -0.2333267 0.3757740 0.6882571), wk = 0.0030769 k( 82) = ( -0.2405340 0.3873815 0.6745939), wk = 0.0030769 k( 83) = ( -0.2477414 0.3989891 0.6609308), wk = 0.0030769 k( 84) = ( -0.2549488 0.4105966 0.6472676), wk = 0.0030769 k( 85) = ( -0.2621562 0.4222042 0.6336045), wk = 0.0030769 k( 86) = ( -0.2693636 0.4338117 0.6199414), wk = 0.0030769 k( 87) = ( -0.2765710 0.4454192 0.6062782), wk = 0.0030769 k( 88) = ( -0.2837784 0.4570268 0.5926151), wk = 0.0030769 k( 89) = ( -0.2909858 0.4686343 0.5789519), wk = 0.0030769 k( 90) = ( -0.2981932 0.4802419 0.5652888), wk = 0.0030769 k( 91) = ( -0.2981932 0.4802419 0.5652888), wk = 0.0030769 k( 92) = ( -0.2910933 0.4688075 0.5518295), wk = 0.0030769 k( 93) = ( -0.2839935 0.4573732 0.5383703), wk = 0.0030769 k( 94) = ( -0.2768936 0.4459389 0.5249110), wk = 0.0030769 k( 95) = ( -0.2697938 0.4345046 0.5114518), wk = 0.0030769 k( 96) = ( -0.2626940 0.4230702 0.4979925), wk = 0.0030769 k( 97) = ( -0.2555941 0.4116359 0.4845332), wk = 0.0030769 k( 98) = ( -0.2484943 0.4002016 0.4710740), wk = 0.0030769 k( 99) = ( -0.2413945 0.3887672 0.4576147), wk = 0.0030769 k( 100) = ( -0.2342946 0.3773329 0.4441555), wk = 0.0030769 k( 101) = ( -0.2271948 0.3658986 0.4306962), wk = 0.0030769 k( 102) = ( -0.2200949 0.3544642 0.4172370), wk = 0.0030769 k( 103) = ( -0.2129951 0.3430299 0.4037777), wk = 0.0030769 k( 104) = ( -0.2058953 0.3315956 0.3903185), wk = 0.0030769 k( 105) = ( -0.1987954 0.3201612 0.3768592), wk = 0.0030769 k( 106) = ( -0.1916956 0.3087269 0.3633999), wk = 0.0030769 k( 107) = ( -0.1845958 0.2972926 0.3499407), wk = 0.0030769 k( 108) = ( -0.1774959 0.2858583 0.3364814), wk = 0.0030769 k( 109) = ( -0.1703961 0.2744239 0.3230222), wk = 0.0030769 k( 110) = ( -0.1632963 0.2629896 0.3095629), wk = 0.0030769 k( 111) = ( -0.1561964 0.2515553 0.2961036), wk = 0.0030769 k( 112) = ( -0.1490966 0.2401209 0.2826444), wk = 0.0030769 k( 113) = ( -0.1419967 0.2286866 0.2691851), wk = 0.0030769 k( 114) = ( -0.1348969 0.2172523 0.2557259), wk = 0.0030769 k( 115) = ( -0.1277971 0.2058179 0.2422666), wk = 0.0030769 k( 116) = ( -0.1206972 0.1943836 0.2288074), wk = 0.0030769 k( 117) = ( -0.1135974 0.1829493 0.2153481), wk = 0.0030769 k( 118) = ( -0.1064975 0.1715150 0.2018888), wk = 0.0030769 k( 119) = ( -0.0993977 0.1600806 0.1884296), wk = 0.0030769 k( 120) = ( -0.0922979 0.1486463 0.1749703), wk = 0.0030769 k( 121) = ( -0.0851980 0.1372120 0.1615111), wk = 0.0030769 k( 122) = ( -0.0780982 0.1257776 0.1480518), wk = 0.0030769 k( 123) = ( -0.0709984 0.1143433 0.1345926), wk = 0.0030769 k( 124) = ( -0.0638985 0.1029090 0.1211333), wk = 0.0030769 k( 125) = ( -0.0567987 0.0914746 0.1076740), wk = 0.0030769 k( 126) = ( -0.0496989 0.0800403 0.0942148), wk = 0.0030769 k( 127) = ( -0.0425990 0.0686060 0.0807555), wk = 0.0030769 k( 128) = ( -0.0354992 0.0571716 0.0672963), wk = 0.0030769 k( 129) = ( -0.0283994 0.0457373 0.0538370), wk = 0.0030769 k( 130) = ( -0.0212995 0.0343030 0.0403778), wk = 0.0030769 k( 131) = ( -0.0141997 0.0228687 0.0269185), wk = 0.0030769 k( 132) = ( -0.0070998 0.0114343 0.0134593), wk = 0.0030769 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 135) = ( 0.0161290 0.0100149 0.0000000), wk = 0.0030769 k( 136) = ( 0.0322581 0.0200298 0.0000000), wk = 0.0030769 k( 137) = ( 0.0483871 0.0300447 0.0000000), wk = 0.0030769 k( 138) = ( 0.0645161 0.0400595 0.0000000), wk = 0.0030769 k( 139) = ( 0.0806452 0.0500744 0.0000000), wk = 0.0030769 k( 140) = ( 0.0967742 0.0600893 0.0000000), wk = 0.0030769 k( 141) = ( 0.1129032 0.0701042 0.0000000), wk = 0.0030769 k( 142) = ( 0.1290323 0.0801191 0.0000000), wk = 0.0030769 k( 143) = ( 0.1451613 0.0901340 0.0000000), wk = 0.0030769 k( 144) = ( 0.1612903 0.1001488 0.0000000), wk = 0.0030769 k( 145) = ( 0.1774194 0.1101637 0.0000000), wk = 0.0030769 k( 146) = ( 0.1935484 0.1201786 0.0000000), wk = 0.0030769 k( 147) = ( 0.2096774 0.1301935 0.0000000), wk = 0.0030769 k( 148) = ( 0.2258064 0.1402084 0.0000000), wk = 0.0030769 k( 149) = ( 0.2419355 0.1502233 0.0000000), wk = 0.0030769 k( 150) = ( 0.2580645 0.1602382 0.0000000), wk = 0.0030769 k( 151) = ( 0.2741936 0.1702530 0.0000000), wk = 0.0030769 k( 152) = ( 0.2903226 0.1802679 0.0000000), wk = 0.0030769 k( 153) = ( 0.3064516 0.1902828 0.0000000), wk = 0.0030769 k( 154) = ( 0.3225807 0.2002977 0.0000000), wk = 0.0030769 k( 155) = ( 0.3387097 0.2103126 0.0000000), wk = 0.0030769 k( 156) = ( 0.3548387 0.2203275 0.0000000), wk = 0.0030769 k( 157) = ( 0.3709677 0.2303423 0.0000000), wk = 0.0030769 k( 158) = ( 0.3870968 0.2403572 0.0000000), wk = 0.0030769 k( 159) = ( 0.4032258 0.2503721 0.0000000), wk = 0.0030769 k( 160) = ( 0.4193548 0.2603870 0.0000000), wk = 0.0030769 k( 161) = ( 0.4354839 0.2704019 0.0000000), wk = 0.0030769 k( 162) = ( 0.4516129 0.2804168 0.0000000), wk = 0.0030769 k( 163) = ( 0.4677419 0.2904317 0.0000000), wk = 0.0030769 k( 164) = ( 0.4838710 0.3004465 0.0000000), wk = 0.0030769 k( 165) = ( 0.5000000 0.3104614 0.0000000), wk = 0.0030769 k( 166) = ( 0.5000000 0.3104614 0.0000000), wk = 0.0030769 k( 167) = ( 0.4927926 0.3220690 0.0136631), wk = 0.0030769 k( 168) = ( 0.4855852 0.3336765 0.0273263), wk = 0.0030769 k( 169) = ( 0.4783778 0.3452840 0.0409894), wk = 0.0030769 k( 170) = ( 0.4711705 0.3568916 0.0546526), wk = 0.0030769 k( 171) = ( 0.4639631 0.3684991 0.0683157), wk = 0.0030769 k( 172) = ( 0.4567557 0.3801067 0.0819789), wk = 0.0030769 k( 173) = ( 0.4495483 0.3917142 0.0956420), wk = 0.0030769 k( 174) = ( 0.4423409 0.4033217 0.1093051), wk = 0.0030769 k( 175) = ( 0.4351335 0.4149293 0.1229683), wk = 0.0030769 k( 176) = ( 0.4279261 0.4265368 0.1366314), wk = 0.0030769 k( 177) = ( 0.4207187 0.4381444 0.1502946), wk = 0.0030769 k( 178) = ( 0.4135113 0.4497519 0.1639577), wk = 0.0030769 k( 179) = ( 0.4063040 0.4613595 0.1776209), wk = 0.0030769 k( 180) = ( 0.3990966 0.4729670 0.1912840), wk = 0.0030769 k( 181) = ( 0.3918892 0.4845745 0.2049471), wk = 0.0030769 k( 182) = ( 0.3846818 0.4961821 0.2186103), wk = 0.0030769 k( 183) = ( 0.3774744 0.5077896 0.2322734), wk = 0.0030769 k( 184) = ( 0.3702670 0.5193972 0.2459366), wk = 0.0030769 k( 185) = ( 0.3630596 0.5310047 0.2595997), wk = 0.0030769 k( 186) = ( 0.3558522 0.5426122 0.2732628), wk = 0.0030769 k( 187) = ( 0.3486449 0.5542198 0.2869260), wk = 0.0030769 k( 188) = ( 0.3414375 0.5658273 0.3005891), wk = 0.0030769 k( 189) = ( 0.3342301 0.5774349 0.3142523), wk = 0.0030769 k( 190) = ( 0.3270227 0.5890424 0.3279154), wk = 0.0030769 k( 191) = ( 0.3198153 0.6006500 0.3415786), wk = 0.0030769 k( 192) = ( 0.3126079 0.6122575 0.3552417), wk = 0.0030769 k( 193) = ( 0.3054005 0.6238650 0.3689049), wk = 0.0030769 k( 194) = ( 0.2981932 0.6354726 0.3825680), wk = 0.0030769 k( 195) = ( 0.2981932 0.6354726 0.3825680), wk = 0.0030769 k( 196) = ( 0.2806524 0.6309070 0.3879421), wk = 0.0030769 k( 197) = ( 0.2631116 0.6263414 0.3933163), wk = 0.0030769 k( 198) = ( 0.2455708 0.6217758 0.3986904), wk = 0.0030769 k( 199) = ( 0.2280301 0.6172101 0.4040646), wk = 0.0030769 k( 200) = ( 0.2104893 0.6126445 0.4094387), wk = 0.0030769 k( 201) = ( 0.1929485 0.6080789 0.4148128), wk = 0.0030769 k( 202) = ( 0.1754077 0.6035133 0.4201870), wk = 0.0030769 k( 203) = ( 0.1578670 0.5989477 0.4255611), wk = 0.0030769 k( 204) = ( 0.1403262 0.5943821 0.4309353), wk = 0.0030769 k( 205) = ( 0.1227854 0.5898165 0.4363094), wk = 0.0030769 k( 206) = ( 0.1052446 0.5852509 0.4416835), wk = 0.0030769 k( 207) = ( 0.0877039 0.5806853 0.4470577), wk = 0.0030769 k( 208) = ( 0.0701631 0.5761197 0.4524318), wk = 0.0030769 k( 209) = ( 0.0526223 0.5715541 0.4578060), wk = 0.0030769 k( 210) = ( 0.0350816 0.5669884 0.4631801), wk = 0.0030769 k( 211) = ( 0.0175408 0.5624228 0.4685542), wk = 0.0030769 k( 212) = ( 0.0000000 0.5578572 0.4739284), wk = 0.0030769 k( 213) = ( 0.0000000 0.5578572 0.4739284), wk = 0.0030769 k( 214) = ( 0.0071429 0.5463536 0.4874692), wk = 0.0030769 k( 215) = ( 0.0142857 0.5348500 0.5010100), wk = 0.0030769 k( 216) = ( 0.0214286 0.5233464 0.5145508), wk = 0.0030769 k( 217) = ( 0.0285714 0.5118428 0.5280916), wk = 0.0030769 k( 218) = ( 0.0357143 0.5003391 0.5416324), wk = 0.0030769 k( 219) = ( 0.0428571 0.4888355 0.5551732), wk = 0.0030769 k( 220) = ( 0.0500000 0.4773319 0.5687141), wk = 0.0030769 k( 221) = ( 0.0571429 0.4658283 0.5822549), wk = 0.0030769 k( 222) = ( 0.0642857 0.4543247 0.5957957), wk = 0.0030769 k( 223) = ( 0.0714286 0.4428211 0.6093365), wk = 0.0030769 k( 224) = ( 0.0785714 0.4313175 0.6228773), wk = 0.0030769 k( 225) = ( 0.0857143 0.4198138 0.6364181), wk = 0.0030769 k( 226) = ( 0.0928571 0.4083102 0.6499589), wk = 0.0030769 k( 227) = ( 0.1000000 0.3968066 0.6634997), wk = 0.0030769 k( 228) = ( 0.1071429 0.3853030 0.6770406), wk = 0.0030769 k( 229) = ( 0.1142857 0.3737994 0.6905814), wk = 0.0030769 k( 230) = ( 0.1214286 0.3622958 0.7041222), wk = 0.0030769 k( 231) = ( 0.1285714 0.3507922 0.7176630), wk = 0.0030769 k( 232) = ( 0.1357143 0.3392885 0.7312038), wk = 0.0030769 k( 233) = ( 0.1428571 0.3277849 0.7447446), wk = 0.0030769 k( 234) = ( 0.1500000 0.3162813 0.7582854), wk = 0.0030769 k( 235) = ( 0.1571429 0.3047777 0.7718262), wk = 0.0030769 k( 236) = ( 0.1642857 0.2932741 0.7853670), wk = 0.0030769 k( 237) = ( 0.1714286 0.2817705 0.7989078), wk = 0.0030769 k( 238) = ( 0.1785714 0.2702669 0.8124487), wk = 0.0030769 k( 239) = ( 0.1857143 0.2587632 0.8259895), wk = 0.0030769 k( 240) = ( 0.1928571 0.2472596 0.8395303), wk = 0.0030769 k( 241) = ( 0.2000000 0.2357560 0.8530711), wk = 0.0030769 k( 242) = ( 0.2071429 0.2242524 0.8666119), wk = 0.0030769 k( 243) = ( 0.2142857 0.2127488 0.8801527), wk = 0.0030769 k( 244) = ( 0.2214286 0.2012452 0.8936935), wk = 0.0030769 k( 245) = ( 0.2285714 0.1897416 0.9072343), wk = 0.0030769 k( 246) = ( 0.2357143 0.1782379 0.9207752), wk = 0.0030769 k( 247) = ( 0.2428571 0.1667343 0.9343160), wk = 0.0030769 k( 248) = ( 0.2500000 0.1552307 0.9478568), wk = 0.0030769 k( 249) = ( 0.2500000 0.1552307 0.9478568), wk = 0.0030769 k( 250) = ( 0.2638889 0.1638546 0.9377056), wk = 0.0030769 k( 251) = ( 0.2777778 0.1724786 0.9275545), wk = 0.0030769 k( 252) = ( 0.2916667 0.1811025 0.9174033), wk = 0.0030769 k( 253) = ( 0.3055556 0.1897264 0.9072522), wk = 0.0030769 k( 254) = ( 0.3194444 0.1983503 0.8971010), wk = 0.0030769 k( 255) = ( 0.3333333 0.2069743 0.8869498), wk = 0.0030769 k( 256) = ( 0.3472222 0.2155982 0.8767987), wk = 0.0030769 k( 257) = ( 0.3611111 0.2242221 0.8666475), wk = 0.0030769 k( 258) = ( 0.3750000 0.2328461 0.8564964), wk = 0.0030769 k( 259) = ( 0.3888889 0.2414700 0.8463452), wk = 0.0030769 k( 260) = ( 0.4027778 0.2500939 0.8361941), wk = 0.0030769 k( 261) = ( 0.4166667 0.2587178 0.8260429), wk = 0.0030769 k( 262) = ( 0.4305556 0.2673418 0.8158918), wk = 0.0030769 k( 263) = ( 0.4444444 0.2759657 0.8057406), wk = 0.0030769 k( 264) = ( 0.4583333 0.2845896 0.7955894), wk = 0.0030769 k( 265) = ( 0.4722222 0.2932136 0.7854383), wk = 0.0030769 k( 266) = ( 0.4861111 0.3018375 0.7752871), wk = 0.0030769 k( 267) = ( 0.5000000 0.3104614 0.7651360), wk = 0.0030769 k( 268) = ( 0.5000000 0.3104614 0.7651360), wk = 0.0030769 k( 269) = ( 0.5000000 0.3104614 0.7460076), wk = 0.0030769 k( 270) = ( 0.5000000 0.3104614 0.7268792), wk = 0.0030769 k( 271) = ( 0.5000000 0.3104614 0.7077508), wk = 0.0030769 k( 272) = ( 0.5000000 0.3104614 0.6886224), wk = 0.0030769 k( 273) = ( 0.5000000 0.3104614 0.6694940), wk = 0.0030769 k( 274) = ( 0.5000000 0.3104614 0.6503656), wk = 0.0030769 k( 275) = ( 0.5000000 0.3104614 0.6312372), wk = 0.0030769 k( 276) = ( 0.5000000 0.3104614 0.6121088), wk = 0.0030769 k( 277) = ( 0.5000000 0.3104614 0.5929804), wk = 0.0030769 k( 278) = ( 0.5000000 0.3104614 0.5738520), wk = 0.0030769 k( 279) = ( 0.5000000 0.3104614 0.5547236), wk = 0.0030769 k( 280) = ( 0.5000000 0.3104614 0.5355952), wk = 0.0030769 k( 281) = ( 0.5000000 0.3104614 0.5164668), wk = 0.0030769 k( 282) = ( 0.5000000 0.3104614 0.4973384), wk = 0.0030769 k( 283) = ( 0.5000000 0.3104614 0.4782100), wk = 0.0030769 k( 284) = ( 0.5000000 0.3104614 0.4590816), wk = 0.0030769 k( 285) = ( 0.5000000 0.3104614 0.4399532), wk = 0.0030769 k( 286) = ( 0.5000000 0.3104614 0.4208248), wk = 0.0030769 k( 287) = ( 0.5000000 0.3104614 0.4016964), wk = 0.0030769 k( 288) = ( 0.5000000 0.3104614 0.3825680), wk = 0.0030769 k( 289) = ( 0.5000000 0.3104614 0.3634396), wk = 0.0030769 k( 290) = ( 0.5000000 0.3104614 0.3443112), wk = 0.0030769 k( 291) = ( 0.5000000 0.3104614 0.3251828), wk = 0.0030769 k( 292) = ( 0.5000000 0.3104614 0.3060544), wk = 0.0030769 k( 293) = ( 0.5000000 0.3104614 0.2869260), wk = 0.0030769 k( 294) = ( 0.5000000 0.3104614 0.2677976), wk = 0.0030769 k( 295) = ( 0.5000000 0.3104614 0.2486692), wk = 0.0030769 k( 296) = ( 0.5000000 0.3104614 0.2295408), wk = 0.0030769 k( 297) = ( 0.5000000 0.3104614 0.2104124), wk = 0.0030769 k( 298) = ( 0.5000000 0.3104614 0.1912840), wk = 0.0030769 k( 299) = ( 0.5000000 0.3104614 0.1721556), wk = 0.0030769 k( 300) = ( 0.5000000 0.3104614 0.1530272), wk = 0.0030769 k( 301) = ( 0.5000000 0.3104614 0.1338988), wk = 0.0030769 k( 302) = ( 0.5000000 0.3104614 0.1147704), wk = 0.0030769 k( 303) = ( 0.5000000 0.3104614 0.0956420), wk = 0.0030769 k( 304) = ( 0.5000000 0.3104614 0.0765136), wk = 0.0030769 k( 305) = ( 0.5000000 0.3104614 0.0573852), wk = 0.0030769 k( 306) = ( 0.5000000 0.3104614 0.0382568), wk = 0.0030769 k( 307) = ( 0.5000000 0.3104614 0.0191284), wk = 0.0030769 k( 308) = ( 0.5000000 0.3104614 0.0000000), wk = 0.0030769 k( 309) = ( 0.0000000 0.0000000 0.9478568), wk = 0.0030769 k( 310) = ( 0.0156250 0.0097019 0.9478568), wk = 0.0030769 k( 311) = ( 0.0312500 0.0194038 0.9478568), wk = 0.0030769 k( 312) = ( 0.0468750 0.0291058 0.9478568), wk = 0.0030769 k( 313) = ( 0.0625000 0.0388077 0.9478568), wk = 0.0030769 k( 314) = ( 0.0781250 0.0485096 0.9478568), wk = 0.0030769 k( 315) = ( 0.0937500 0.0582115 0.9478568), wk = 0.0030769 k( 316) = ( 0.1093750 0.0679134 0.9478568), wk = 0.0030769 k( 317) = ( 0.1250000 0.0776154 0.9478568), wk = 0.0030769 k( 318) = ( 0.1406250 0.0873173 0.9478568), wk = 0.0030769 k( 319) = ( 0.1562500 0.0970192 0.9478568), wk = 0.0030769 k( 320) = ( 0.1718750 0.1067211 0.9478568), wk = 0.0030769 k( 321) = ( 0.1875000 0.1164230 0.9478568), wk = 0.0030769 k( 322) = ( 0.2031250 0.1261250 0.9478568), wk = 0.0030769 k( 323) = ( 0.2187500 0.1358269 0.9478568), wk = 0.0030769 k( 324) = ( 0.2343750 0.1455288 0.9478568), wk = 0.0030769 k( 325) = ( 0.2500000 0.1552307 0.9478568), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0000000 0.0102041), wk = 0.0030769 k( 3) = ( 0.0000000 0.0000000 0.0204082), wk = 0.0030769 k( 4) = ( 0.0000000 0.0000000 0.0306122), wk = 0.0030769 k( 5) = ( 0.0000000 0.0000000 0.0408163), wk = 0.0030769 k( 6) = ( 0.0000000 0.0000000 0.0510204), wk = 0.0030769 k( 7) = ( 0.0000000 0.0000000 0.0612245), wk = 0.0030769 k( 8) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0030769 k( 9) = ( 0.0000000 0.0000000 0.0816327), wk = 0.0030769 k( 10) = ( 0.0000000 0.0000000 0.0918367), wk = 0.0030769 k( 11) = ( 0.0000000 0.0000000 0.1020408), wk = 0.0030769 k( 12) = ( 0.0000000 0.0000000 0.1122449), wk = 0.0030769 k( 13) = ( 0.0000000 0.0000000 0.1224490), wk = 0.0030769 k( 14) = ( 0.0000000 0.0000000 0.1326531), wk = 0.0030769 k( 15) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0030769 k( 16) = ( 0.0000000 0.0000000 0.1530612), wk = 0.0030769 k( 17) = ( 0.0000000 0.0000000 0.1632653), wk = 0.0030769 k( 18) = ( 0.0000000 0.0000000 0.1734694), wk = 0.0030769 k( 19) = ( 0.0000000 0.0000000 0.1836735), wk = 0.0030769 k( 20) = ( 0.0000000 0.0000000 0.1938776), wk = 0.0030769 k( 21) = ( 0.0000000 0.0000000 0.2040816), wk = 0.0030769 k( 22) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0030769 k( 23) = ( 0.0000000 0.0000000 0.2244898), wk = 0.0030769 k( 24) = ( 0.0000000 0.0000000 0.2346939), wk = 0.0030769 k( 25) = ( 0.0000000 0.0000000 0.2448980), wk = 0.0030769 k( 26) = ( 0.0000000 0.0000000 0.2551020), wk = 0.0030769 k( 27) = ( 0.0000000 0.0000000 0.2653061), wk = 0.0030769 k( 28) = ( 0.0000000 0.0000000 0.2755102), wk = 0.0030769 k( 29) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0030769 k( 30) = ( 0.0000000 0.0000000 0.2959184), wk = 0.0030769 k( 31) = ( 0.0000000 0.0000000 0.3061224), wk = 0.0030769 k( 32) = ( 0.0000000 0.0000000 0.3163265), wk = 0.0030769 k( 33) = ( 0.0000000 0.0000000 0.3265306), wk = 0.0030769 k( 34) = ( 0.0000000 0.0000000 0.3367347), wk = 0.0030769 k( 35) = ( 0.0000000 0.0000000 0.3469388), wk = 0.0030769 k( 36) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0030769 k( 37) = ( 0.0000000 0.0000000 0.3673469), wk = 0.0030769 k( 38) = ( 0.0000000 0.0000000 0.3775510), wk = 0.0030769 k( 39) = ( 0.0000000 0.0000000 0.3877551), wk = 0.0030769 k( 40) = ( 0.0000000 0.0000000 0.3979592), wk = 0.0030769 k( 41) = ( 0.0000000 0.0000000 0.4081633), wk = 0.0030769 k( 42) = ( 0.0000000 0.0000000 0.4183674), wk = 0.0030769 k( 43) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0030769 k( 44) = ( 0.0000000 0.0000000 0.4387755), wk = 0.0030769 k( 45) = ( 0.0000000 0.0000000 0.4489796), wk = 0.0030769 k( 46) = ( 0.0000000 0.0000000 0.4591837), wk = 0.0030769 k( 47) = ( 0.0000000 0.0000000 0.4693878), wk = 0.0030769 k( 48) = ( 0.0000000 0.0000000 0.4795918), wk = 0.0030769 k( 49) = ( 0.0000000 0.0000000 0.4897959), wk = 0.0030769 k( 50) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 51) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 52) = ( -0.0096386 0.0096386 0.5000000), wk = 0.0030769 k( 53) = ( -0.0192773 0.0192773 0.5000000), wk = 0.0030769 k( 54) = ( -0.0289159 0.0289159 0.5000000), wk = 0.0030769 k( 55) = ( -0.0385545 0.0385545 0.5000000), wk = 0.0030769 k( 56) = ( -0.0481931 0.0481931 0.5000000), wk = 0.0030769 k( 57) = ( -0.0578318 0.0578318 0.5000000), wk = 0.0030769 k( 58) = ( -0.0674704 0.0674704 0.5000000), wk = 0.0030769 k( 59) = ( -0.0771090 0.0771090 0.5000000), wk = 0.0030769 k( 60) = ( -0.0867477 0.0867477 0.5000000), wk = 0.0030769 k( 61) = ( -0.0963863 0.0963863 0.5000000), wk = 0.0030769 k( 62) = ( -0.0963863 0.0963863 0.5000000), wk = 0.0030769 k( 63) = ( -0.1035937 0.1035937 0.4927926), wk = 0.0030769 k( 64) = ( -0.1108011 0.1108011 0.4855852), wk = 0.0030769 k( 65) = ( -0.1180085 0.1180084 0.4783778), wk = 0.0030769 k( 66) = ( -0.1252158 0.1252158 0.4711705), wk = 0.0030769 k( 67) = ( -0.1324232 0.1324232 0.4639631), wk = 0.0030769 k( 68) = ( -0.1396306 0.1396306 0.4567557), wk = 0.0030769 k( 69) = ( -0.1468380 0.1468380 0.4495483), wk = 0.0030769 k( 70) = ( -0.1540454 0.1540454 0.4423409), wk = 0.0030769 k( 71) = ( -0.1612528 0.1612528 0.4351335), wk = 0.0030769 k( 72) = ( -0.1684602 0.1684602 0.4279261), wk = 0.0030769 k( 73) = ( -0.1756676 0.1756676 0.4207187), wk = 0.0030769 k( 74) = ( -0.1828749 0.1828749 0.4135113), wk = 0.0030769 k( 75) = ( -0.1900823 0.1900823 0.4063040), wk = 0.0030769 k( 76) = ( -0.1972897 0.1972897 0.3990966), wk = 0.0030769 k( 77) = ( -0.2044971 0.2044971 0.3918892), wk = 0.0030769 k( 78) = ( -0.2117045 0.2117045 0.3846818), wk = 0.0030769 k( 79) = ( -0.2189119 0.2189119 0.3774744), wk = 0.0030769 k( 80) = ( -0.2261193 0.2261193 0.3702670), wk = 0.0030769 k( 81) = ( -0.2333267 0.2333267 0.3630596), wk = 0.0030769 k( 82) = ( -0.2405340 0.2405340 0.3558522), wk = 0.0030769 k( 83) = ( -0.2477414 0.2477414 0.3486449), wk = 0.0030769 k( 84) = ( -0.2549488 0.2549488 0.3414375), wk = 0.0030769 k( 85) = ( -0.2621562 0.2621562 0.3342301), wk = 0.0030769 k( 86) = ( -0.2693636 0.2693636 0.3270227), wk = 0.0030769 k( 87) = ( -0.2765710 0.2765710 0.3198153), wk = 0.0030769 k( 88) = ( -0.2837784 0.2837784 0.3126079), wk = 0.0030769 k( 89) = ( -0.2909858 0.2909858 0.3054005), wk = 0.0030769 k( 90) = ( -0.2981932 0.2981932 0.2981932), wk = 0.0030769 k( 91) = ( -0.2981932 0.2981932 0.2981932), wk = 0.0030769 k( 92) = ( -0.2910933 0.2910933 0.2910933), wk = 0.0030769 k( 93) = ( -0.2839935 0.2839935 0.2839935), wk = 0.0030769 k( 94) = ( -0.2768936 0.2768936 0.2768936), wk = 0.0030769 k( 95) = ( -0.2697938 0.2697938 0.2697938), wk = 0.0030769 k( 96) = ( -0.2626940 0.2626940 0.2626940), wk = 0.0030769 k( 97) = ( -0.2555941 0.2555941 0.2555941), wk = 0.0030769 k( 98) = ( -0.2484943 0.2484943 0.2484943), wk = 0.0030769 k( 99) = ( -0.2413945 0.2413944 0.2413944), wk = 0.0030769 k( 100) = ( -0.2342946 0.2342946 0.2342946), wk = 0.0030769 k( 101) = ( -0.2271948 0.2271948 0.2271948), wk = 0.0030769 k( 102) = ( -0.2200949 0.2200949 0.2200949), wk = 0.0030769 k( 103) = ( -0.2129951 0.2129951 0.2129951), wk = 0.0030769 k( 104) = ( -0.2058953 0.2058953 0.2058953), wk = 0.0030769 k( 105) = ( -0.1987954 0.1987954 0.1987954), wk = 0.0030769 k( 106) = ( -0.1916956 0.1916956 0.1916956), wk = 0.0030769 k( 107) = ( -0.1845958 0.1845958 0.1845958), wk = 0.0030769 k( 108) = ( -0.1774959 0.1774959 0.1774959), wk = 0.0030769 k( 109) = ( -0.1703961 0.1703961 0.1703961), wk = 0.0030769 k( 110) = ( -0.1632963 0.1632963 0.1632962), wk = 0.0030769 k( 111) = ( -0.1561964 0.1561964 0.1561964), wk = 0.0030769 k( 112) = ( -0.1490966 0.1490966 0.1490966), wk = 0.0030769 k( 113) = ( -0.1419967 0.1419967 0.1419967), wk = 0.0030769 k( 114) = ( -0.1348969 0.1348969 0.1348969), wk = 0.0030769 k( 115) = ( -0.1277971 0.1277971 0.1277971), wk = 0.0030769 k( 116) = ( -0.1206972 0.1206972 0.1206972), wk = 0.0030769 k( 117) = ( -0.1135974 0.1135974 0.1135974), wk = 0.0030769 k( 118) = ( -0.1064975 0.1064975 0.1064976), wk = 0.0030769 k( 119) = ( -0.0993977 0.0993977 0.0993977), wk = 0.0030769 k( 120) = ( -0.0922979 0.0922979 0.0922979), wk = 0.0030769 k( 121) = ( -0.0851980 0.0851980 0.0851980), wk = 0.0030769 k( 122) = ( -0.0780982 0.0780982 0.0780982), wk = 0.0030769 k( 123) = ( -0.0709984 0.0709984 0.0709984), wk = 0.0030769 k( 124) = ( -0.0638985 0.0638985 0.0638985), wk = 0.0030769 k( 125) = ( -0.0567987 0.0567987 0.0567987), wk = 0.0030769 k( 126) = ( -0.0496989 0.0496989 0.0496989), wk = 0.0030769 k( 127) = ( -0.0425990 0.0425990 0.0425990), wk = 0.0030769 k( 128) = ( -0.0354992 0.0354992 0.0354992), wk = 0.0030769 k( 129) = ( -0.0283994 0.0283994 0.0283993), wk = 0.0030769 k( 130) = ( -0.0212995 0.0212995 0.0212995), wk = 0.0030769 k( 131) = ( -0.0141997 0.0141997 0.0141997), wk = 0.0030769 k( 132) = ( -0.0070998 0.0070998 0.0070998), wk = 0.0030769 k( 133) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 134) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 135) = ( 0.0161290 0.0161290 -0.0161290), wk = 0.0030769 k( 136) = ( 0.0322581 0.0322581 -0.0322581), wk = 0.0030769 k( 137) = ( 0.0483871 0.0483871 -0.0483871), wk = 0.0030769 k( 138) = ( 0.0645161 0.0645161 -0.0645161), wk = 0.0030769 k( 139) = ( 0.0806452 0.0806452 -0.0806452), wk = 0.0030769 k( 140) = ( 0.0967742 0.0967742 -0.0967742), wk = 0.0030769 k( 141) = ( 0.1129032 0.1129032 -0.1129032), wk = 0.0030769 k( 142) = ( 0.1290323 0.1290323 -0.1290323), wk = 0.0030769 k( 143) = ( 0.1451613 0.1451613 -0.1451613), wk = 0.0030769 k( 144) = ( 0.1612903 0.1612903 -0.1612903), wk = 0.0030769 k( 145) = ( 0.1774194 0.1774194 -0.1774194), wk = 0.0030769 k( 146) = ( 0.1935484 0.1935484 -0.1935484), wk = 0.0030769 k( 147) = ( 0.2096774 0.2096774 -0.2096774), wk = 0.0030769 k( 148) = ( 0.2258064 0.2258065 -0.2258064), wk = 0.0030769 k( 149) = ( 0.2419355 0.2419355 -0.2419355), wk = 0.0030769 k( 150) = ( 0.2580645 0.2580645 -0.2580645), wk = 0.0030769 k( 151) = ( 0.2741936 0.2741935 -0.2741935), wk = 0.0030769 k( 152) = ( 0.2903226 0.2903226 -0.2903226), wk = 0.0030769 k( 153) = ( 0.3064516 0.3064516 -0.3064516), wk = 0.0030769 k( 154) = ( 0.3225807 0.3225807 -0.3225807), wk = 0.0030769 k( 155) = ( 0.3387097 0.3387097 -0.3387097), wk = 0.0030769 k( 156) = ( 0.3548387 0.3548387 -0.3548387), wk = 0.0030769 k( 157) = ( 0.3709677 0.3709677 -0.3709677), wk = 0.0030769 k( 158) = ( 0.3870968 0.3870968 -0.3870968), wk = 0.0030769 k( 159) = ( 0.4032258 0.4032258 -0.4032258), wk = 0.0030769 k( 160) = ( 0.4193548 0.4193548 -0.4193548), wk = 0.0030769 k( 161) = ( 0.4354839 0.4354839 -0.4354839), wk = 0.0030769 k( 162) = ( 0.4516129 0.4516129 -0.4516129), wk = 0.0030769 k( 163) = ( 0.4677419 0.4677419 -0.4677419), wk = 0.0030769 k( 164) = ( 0.4838710 0.4838710 -0.4838710), wk = 0.0030769 k( 165) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 166) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 167) = ( 0.4927926 0.5072074 -0.4927926), wk = 0.0030769 k( 168) = ( 0.4855852 0.5144148 -0.4855852), wk = 0.0030769 k( 169) = ( 0.4783778 0.5216222 -0.4783778), wk = 0.0030769 k( 170) = ( 0.4711705 0.5288295 -0.4711705), wk = 0.0030769 k( 171) = ( 0.4639631 0.5360369 -0.4639631), wk = 0.0030769 k( 172) = ( 0.4567557 0.5432443 -0.4567557), wk = 0.0030769 k( 173) = ( 0.4495483 0.5504517 -0.4495483), wk = 0.0030769 k( 174) = ( 0.4423409 0.5576591 -0.4423409), wk = 0.0030769 k( 175) = ( 0.4351335 0.5648665 -0.4351335), wk = 0.0030769 k( 176) = ( 0.4279261 0.5720739 -0.4279261), wk = 0.0030769 k( 177) = ( 0.4207187 0.5792813 -0.4207187), wk = 0.0030769 k( 178) = ( 0.4135113 0.5864886 -0.4135113), wk = 0.0030769 k( 179) = ( 0.4063040 0.5936960 -0.4063040), wk = 0.0030769 k( 180) = ( 0.3990966 0.6009034 -0.3990966), wk = 0.0030769 k( 181) = ( 0.3918892 0.6081108 -0.3918892), wk = 0.0030769 k( 182) = ( 0.3846818 0.6153182 -0.3846818), wk = 0.0030769 k( 183) = ( 0.3774744 0.6225256 -0.3774744), wk = 0.0030769 k( 184) = ( 0.3702670 0.6297330 -0.3702670), wk = 0.0030769 k( 185) = ( 0.3630596 0.6369404 -0.3630596), wk = 0.0030769 k( 186) = ( 0.3558522 0.6441478 -0.3558523), wk = 0.0030769 k( 187) = ( 0.3486449 0.6513551 -0.3486449), wk = 0.0030769 k( 188) = ( 0.3414375 0.6585625 -0.3414375), wk = 0.0030769 k( 189) = ( 0.3342301 0.6657699 -0.3342301), wk = 0.0030769 k( 190) = ( 0.3270227 0.6729773 -0.3270227), wk = 0.0030769 k( 191) = ( 0.3198153 0.6801847 -0.3198153), wk = 0.0030769 k( 192) = ( 0.3126079 0.6873921 -0.3126079), wk = 0.0030769 k( 193) = ( 0.3054005 0.6945995 -0.3054005), wk = 0.0030769 k( 194) = ( 0.2981932 0.7018068 -0.2981932), wk = 0.0030769 k( 195) = ( 0.2981932 0.7018068 -0.2981932), wk = 0.0030769 k( 196) = ( 0.2806524 0.6899359 -0.2806524), wk = 0.0030769 k( 197) = ( 0.2631116 0.6780649 -0.2631116), wk = 0.0030769 k( 198) = ( 0.2455708 0.6661939 -0.2455708), wk = 0.0030769 k( 199) = ( 0.2280301 0.6543229 -0.2280301), wk = 0.0030769 k( 200) = ( 0.2104893 0.6424519 -0.2104893), wk = 0.0030769 k( 201) = ( 0.1929485 0.6305809 -0.1929485), wk = 0.0030769 k( 202) = ( 0.1754077 0.6187099 -0.1754077), wk = 0.0030769 k( 203) = ( 0.1578670 0.6068389 -0.1578670), wk = 0.0030769 k( 204) = ( 0.1403262 0.5949679 -0.1403262), wk = 0.0030769 k( 205) = ( 0.1227854 0.5830969 -0.1227854), wk = 0.0030769 k( 206) = ( 0.1052446 0.5712259 -0.1052446), wk = 0.0030769 k( 207) = ( 0.0877039 0.5593550 -0.0877039), wk = 0.0030769 k( 208) = ( 0.0701631 0.5474840 -0.0701631), wk = 0.0030769 k( 209) = ( 0.0526223 0.5356130 -0.0526223), wk = 0.0030769 k( 210) = ( 0.0350816 0.5237420 -0.0350815), wk = 0.0030769 k( 211) = ( 0.0175408 0.5118710 -0.0175408), wk = 0.0030769 k( 212) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 213) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 214) = ( 0.0071429 0.4928571 0.0071429), wk = 0.0030769 k( 215) = ( 0.0142857 0.4857143 0.0142857), wk = 0.0030769 k( 216) = ( 0.0214286 0.4785714 0.0214286), wk = 0.0030769 k( 217) = ( 0.0285714 0.4714286 0.0285714), wk = 0.0030769 k( 218) = ( 0.0357143 0.4642857 0.0357143), wk = 0.0030769 k( 219) = ( 0.0428571 0.4571429 0.0428571), wk = 0.0030769 k( 220) = ( 0.0500000 0.4500000 0.0500000), wk = 0.0030769 k( 221) = ( 0.0571429 0.4428571 0.0571429), wk = 0.0030769 k( 222) = ( 0.0642857 0.4357143 0.0642857), wk = 0.0030769 k( 223) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0030769 k( 224) = ( 0.0785714 0.4214286 0.0785714), wk = 0.0030769 k( 225) = ( 0.0857143 0.4142857 0.0857143), wk = 0.0030769 k( 226) = ( 0.0928571 0.4071429 0.0928571), wk = 0.0030769 k( 227) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0030769 k( 228) = ( 0.1071429 0.3928571 0.1071429), wk = 0.0030769 k( 229) = ( 0.1142857 0.3857143 0.1142857), wk = 0.0030769 k( 230) = ( 0.1214286 0.3785714 0.1214286), wk = 0.0030769 k( 231) = ( 0.1285714 0.3714286 0.1285714), wk = 0.0030769 k( 232) = ( 0.1357143 0.3642857 0.1357143), wk = 0.0030769 k( 233) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0030769 k( 234) = ( 0.1500000 0.3500000 0.1500000), wk = 0.0030769 k( 235) = ( 0.1571429 0.3428571 0.1571429), wk = 0.0030769 k( 236) = ( 0.1642857 0.3357143 0.1642857), wk = 0.0030769 k( 237) = ( 0.1714286 0.3285714 0.1714286), wk = 0.0030769 k( 238) = ( 0.1785714 0.3214286 0.1785714), wk = 0.0030769 k( 239) = ( 0.1857143 0.3142857 0.1857143), wk = 0.0030769 k( 240) = ( 0.1928571 0.3071429 0.1928571), wk = 0.0030769 k( 241) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0030769 k( 242) = ( 0.2071429 0.2928571 0.2071429), wk = 0.0030769 k( 243) = ( 0.2142857 0.2857143 0.2142857), wk = 0.0030769 k( 244) = ( 0.2214286 0.2785714 0.2214286), wk = 0.0030769 k( 245) = ( 0.2285714 0.2714286 0.2285714), wk = 0.0030769 k( 246) = ( 0.2357143 0.2642857 0.2357143), wk = 0.0030769 k( 247) = ( 0.2428571 0.2571429 0.2428571), wk = 0.0030769 k( 248) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 249) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 k( 250) = ( 0.2638889 0.2638889 0.2307563), wk = 0.0030769 k( 251) = ( 0.2777778 0.2777778 0.2115126), wk = 0.0030769 k( 252) = ( 0.2916667 0.2916667 0.1922689), wk = 0.0030769 k( 253) = ( 0.3055556 0.3055556 0.1730253), wk = 0.0030769 k( 254) = ( 0.3194444 0.3194444 0.1537816), wk = 0.0030769 k( 255) = ( 0.3333333 0.3333333 0.1345379), wk = 0.0030769 k( 256) = ( 0.3472222 0.3472222 0.1152942), wk = 0.0030769 k( 257) = ( 0.3611111 0.3611111 0.0960505), wk = 0.0030769 k( 258) = ( 0.3750000 0.3750000 0.0768069), wk = 0.0030769 k( 259) = ( 0.3888889 0.3888889 0.0575632), wk = 0.0030769 k( 260) = ( 0.4027778 0.4027778 0.0383195), wk = 0.0030769 k( 261) = ( 0.4166667 0.4166667 0.0190758), wk = 0.0030769 k( 262) = ( 0.4305556 0.4305556 -0.0001679), wk = 0.0030769 k( 263) = ( 0.4444444 0.4444444 -0.0194116), wk = 0.0030769 k( 264) = ( 0.4583333 0.4583333 -0.0386552), wk = 0.0030769 k( 265) = ( 0.4722222 0.4722222 -0.0578989), wk = 0.0030769 k( 266) = ( 0.4861111 0.4861111 -0.0771426), wk = 0.0030769 k( 267) = ( 0.5000000 0.5000000 -0.0963863), wk = 0.0030769 k( 268) = ( 0.5000000 0.5000000 -0.0963863), wk = 0.0030769 k( 269) = ( 0.5000000 0.5000000 -0.1064766), wk = 0.0030769 k( 270) = ( 0.5000000 0.5000000 -0.1165670), wk = 0.0030769 k( 271) = ( 0.5000000 0.5000000 -0.1266573), wk = 0.0030769 k( 272) = ( 0.5000000 0.5000000 -0.1367477), wk = 0.0030769 k( 273) = ( 0.5000000 0.5000000 -0.1468380), wk = 0.0030769 k( 274) = ( 0.5000000 0.5000000 -0.1569284), wk = 0.0030769 k( 275) = ( 0.5000000 0.5000000 -0.1670187), wk = 0.0030769 k( 276) = ( 0.5000000 0.5000000 -0.1771090), wk = 0.0030769 k( 277) = ( 0.5000000 0.5000000 -0.1871994), wk = 0.0030769 k( 278) = ( 0.5000000 0.5000000 -0.1972897), wk = 0.0030769 k( 279) = ( 0.5000000 0.5000000 -0.2073801), wk = 0.0030769 k( 280) = ( 0.5000000 0.5000000 -0.2174704), wk = 0.0030769 k( 281) = ( 0.5000000 0.5000000 -0.2275608), wk = 0.0030769 k( 282) = ( 0.5000000 0.5000000 -0.2376511), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 -0.2477414), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 -0.2578318), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 -0.2679221), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 -0.2780125), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 -0.2881028), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 -0.2981932), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 -0.3082835), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 -0.3183738), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 -0.3284642), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 -0.3385545), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 -0.3486449), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 -0.3587352), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 -0.3688255), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 -0.3789159), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 -0.3890062), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 -0.3990966), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 -0.4091869), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 -0.4192773), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 -0.4293676), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 -0.4394579), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 -0.4495483), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 -0.4596386), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 -0.4697290), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 -0.4798193), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 -0.4899097), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0030769 k( 309) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0030769 k( 310) = ( 0.0156250 0.0156250 0.4843750), wk = 0.0030769 k( 311) = ( 0.0312500 0.0312500 0.4687500), wk = 0.0030769 k( 312) = ( 0.0468750 0.0468750 0.4531250), wk = 0.0030769 k( 313) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0030769 k( 314) = ( 0.0781250 0.0781250 0.4218750), wk = 0.0030769 k( 315) = ( 0.0937500 0.0937500 0.4062500), wk = 0.0030769 k( 316) = ( 0.1093750 0.1093750 0.3906250), wk = 0.0030769 k( 317) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0030769 k( 318) = ( 0.1406250 0.1406250 0.3593750), wk = 0.0030769 k( 319) = ( 0.1562500 0.1562500 0.3437500), wk = 0.0030769 k( 320) = ( 0.1718750 0.1718750 0.3281250), wk = 0.0030769 k( 321) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0030769 k( 322) = ( 0.2031250 0.2031250 0.2968750), wk = 0.0030769 k( 323) = ( 0.2187500 0.2187500 0.2812500), wk = 0.0030769 k( 324) = ( 0.2343750 0.2343750 0.2656250), wk = 0.0030769 k( 325) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0030769 Dense grid: 115889 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 22899 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.11 Mb ( 66, 111) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2415) G-vector shells 0.01 Mb ( 1153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 111, 2, 40) The potential is recalculated from file : ./BaGe3Pd.save/charge-density.dat Starting wfc are 52 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 44.0 secs Computing kpt #: 2 total cpu time spent up to now is 45.6 secs Computing kpt #: 3 total cpu time spent up to now is 47.1 secs Computing kpt #: 4 total cpu time spent up to now is 48.7 secs Computing kpt #: 5 total cpu time spent up to now is 50.8 secs Computing kpt #: 6 total cpu time spent up to now is 52.8 secs Computing kpt #: 7 total cpu time spent up to now is 54.2 secs Computing kpt #: 8 total cpu time spent up to now is 55.6 secs Computing kpt #: 9 total cpu time spent up to now is 56.8 secs Computing kpt #: 10 total cpu time spent up to now is 58.0 secs Computing kpt #: 11 total cpu time spent up to now is 59.1 secs Computing kpt #: 12 total cpu time spent up to now is 60.1 secs Computing kpt #: 13 total cpu time spent up to now is 61.1 secs Computing kpt #: 14 total cpu time spent up to now is 62.0 secs Computing kpt #: 15 total cpu time spent up to now is 63.1 secs Computing kpt #: 16 total cpu time spent up to now is 64.0 secs Computing kpt #: 17 total cpu time spent up to now is 65.0 secs Computing kpt #: 18 total cpu time spent up to now is 66.1 secs Computing kpt #: 19 total cpu time spent up to now is 67.0 secs Computing kpt #: 20 total cpu time spent up to now is 68.1 secs Computing kpt #: 21 total cpu time spent up to now is 69.3 secs Computing kpt #: 22 total cpu time spent up to now is 70.4 secs Computing kpt #: 23 total cpu time spent up to now is 71.5 secs Computing kpt #: 24 total cpu time spent up to now is 72.6 secs Computing kpt #: 25 total cpu time spent up to now is 73.8 secs Computing kpt #: 26 total cpu time spent up to now is 75.0 secs Computing kpt #: 27 total cpu time spent up to now is 76.2 secs Computing kpt #: 28 total cpu time spent up to now is 77.4 secs Computing kpt #: 29 total cpu time spent up to now is 78.6 secs Computing kpt #: 30 total cpu time spent up to now is 79.9 secs Computing kpt #: 31 total cpu time spent up to now is 81.2 secs Computing kpt #: 32 total cpu time spent up to now is 82.4 secs Computing kpt #: 33 total cpu time spent up to now is 83.7 secs Computing kpt #: 34 total cpu time spent up to now is 84.9 secs Computing kpt #: 35 total cpu time spent up to now is 86.1 secs Computing kpt #: 36 total cpu time spent up to now is 87.5 secs Computing kpt #: 37 total cpu time spent up to now is 89.2 secs Computing kpt #: 38 total cpu time spent up to now is 91.1 secs Computing kpt #: 39 total cpu time spent up to now is 93.1 secs Computing kpt #: 40 total cpu time spent up to now is 95.0 secs Computing kpt #: 41 total cpu time spent up to now is 96.6 secs Computing kpt #: 42 total cpu time spent up to now is 97.7 secs Computing kpt #: 43 total cpu time spent up to now is 98.9 secs Computing kpt #: 44 total cpu time spent up to now is 100.0 secs Computing kpt #: 45 total cpu time spent up to now is 101.1 secs Computing kpt #: 46 total cpu time spent up to now is 102.2 secs Computing kpt #: 47 total cpu time spent up to now is 103.4 secs Computing kpt #: 48 total cpu time spent up to now is 104.9 secs Computing kpt #: 49 total cpu time spent up to now is 106.9 secs Computing kpt #: 50 total cpu time spent up to now is 108.4 secs Computing kpt #: 51 total cpu time spent up to now is 109.6 secs Computing kpt #: 52 total cpu time spent up to now is 110.8 secs Computing kpt #: 53 total cpu time spent up to now is 112.2 secs Computing kpt #: 54 total cpu time spent up to now is 113.6 secs Computing kpt #: 55 total cpu time spent up to now is 114.9 secs Computing kpt #: 56 total cpu time spent up to now is 115.9 secs Computing kpt #: 57 total cpu time spent up to now is 117.2 secs Computing kpt #: 58 total cpu time spent up to now is 118.3 secs Computing kpt #: 59 total cpu time spent up to now is 119.3 secs Computing kpt #: 60 total cpu time spent up to now is 120.4 secs Computing kpt #: 61 total cpu time spent up to now is 121.4 secs Computing kpt #: 62 total cpu time spent up to now is 122.6 secs Computing kpt #: 63 total cpu time spent up to now is 123.7 secs Computing kpt #: 64 total cpu time spent up to now is 124.9 secs Computing kpt #: 65 total cpu time spent up to now is 125.9 secs Computing kpt #: 66 total cpu time spent up to now is 127.0 secs Computing kpt #: 67 total cpu time spent up to now is 128.1 secs Computing kpt #: 68 total cpu time spent up to now is 129.1 secs Computing kpt #: 69 total cpu time spent up to now is 130.2 secs Computing kpt #: 70 total cpu time spent up to now is 131.3 secs Computing kpt #: 71 total cpu time spent up to now is 132.4 secs Computing kpt #: 72 total cpu time spent up to now is 133.5 secs Computing kpt #: 73 total cpu time spent up to now is 134.6 secs Computing kpt #: 74 total cpu time spent up to now is 135.9 secs Computing kpt #: 75 total cpu time spent up to now is 137.1 secs Computing kpt #: 76 total cpu time spent up to now is 138.5 secs Computing kpt #: 77 total cpu time spent up to now is 139.7 secs Computing kpt #: 78 total cpu time spent up to now is 141.1 secs Computing kpt #: 79 total cpu time spent up to now is 142.4 secs Computing kpt #: 80 total cpu time spent up to now is 143.7 secs Computing kpt #: 81 total cpu time spent up to now is 145.0 secs Computing kpt #: 82 total cpu time spent up to now is 146.4 secs Computing kpt #: 83 total cpu time spent up to now is 147.7 secs Computing kpt #: 84 total cpu time spent up to now is 149.0 secs Computing kpt #: 85 total cpu time spent up to now is 150.6 secs Computing kpt #: 86 total cpu time spent up to now is 151.9 secs Computing kpt #: 87 total cpu time spent up to now is 153.2 secs Computing kpt #: 88 total cpu time spent up to now is 154.5 secs Computing kpt #: 89 total cpu time spent up to now is 156.0 secs Computing kpt #: 90 total cpu time spent up to now is 157.2 secs Computing kpt #: 91 total cpu time spent up to now is 158.4 secs Computing kpt #: 92 total cpu time spent up to now is 159.6 secs Computing kpt #: 93 total cpu time spent up to now is 160.8 secs Computing kpt #: 94 total cpu time spent up to now is 162.1 secs Computing kpt #: 95 total cpu time spent up to now is 163.3 secs Computing kpt #: 96 total cpu time spent up to now is 164.5 secs Computing kpt #: 97 total cpu time spent up to now is 165.7 secs Computing kpt #: 98 total cpu time spent up to now is 166.9 secs Computing kpt #: 99 total cpu time spent up to now is 168.0 secs Computing kpt #: 100 total cpu time spent up to now is 169.2 secs Computing kpt #: 101 total cpu time spent up to now is 170.4 secs Computing kpt #: 102 total cpu time spent up to now is 171.7 secs Computing kpt #: 103 total cpu time spent up to now is 172.9 secs Computing kpt #: 104 total cpu time spent up to now is 174.2 secs Computing kpt #: 105 total cpu time spent up to now is 175.5 secs Computing kpt #: 106 total cpu time spent up to now is 176.9 secs Computing kpt #: 107 total cpu time spent up to now is 178.3 secs Computing kpt #: 108 total cpu time spent up to now is 179.5 secs Computing kpt #: 109 total cpu time spent up to now is 180.6 secs Computing kpt #: 110 total cpu time spent up to now is 181.6 secs Computing kpt #: 111 total cpu time spent up to now is 182.7 secs Computing kpt #: 112 total cpu time spent up to now is 183.8 secs Computing kpt #: 113 total cpu time spent up to now is 185.0 secs Computing kpt #: 114 total cpu time spent up to now is 186.0 secs Computing kpt #: 115 total cpu time spent up to now is 187.0 secs Computing kpt #: 116 total cpu time spent up to now is 187.9 secs Computing kpt #: 117 total cpu time spent up to now is 188.9 secs Computing kpt #: 118 total cpu time spent up to now is 189.9 secs Computing kpt #: 119 total cpu time spent up to now is 191.1 secs Computing kpt #: 120 total cpu time spent up to now is 192.8 secs Computing kpt #: 121 total cpu time spent up to now is 193.9 secs Computing kpt #: 122 total cpu time spent up to now is 194.9 secs Computing kpt #: 123 total cpu time spent up to now is 196.0 secs Computing kpt #: 124 total cpu time spent up to now is 197.2 secs Computing kpt #: 125 total cpu time spent up to now is 198.3 secs Computing kpt #: 126 total cpu time spent up to now is 199.4 secs Computing kpt #: 127 total cpu time spent up to now is 200.6 secs Computing kpt #: 128 total cpu time spent up to now is 202.0 secs Computing kpt #: 129 total cpu time spent up to now is 203.8 secs Computing kpt #: 130 total cpu time spent up to now is 205.4 secs Computing kpt #: 131 total cpu time spent up to now is 206.8 secs Computing kpt #: 132 total cpu time spent up to now is 208.2 secs Computing kpt #: 133 total cpu time spent up to now is 209.7 secs Computing kpt #: 134 total cpu time spent up to now is 211.2 secs Computing kpt #: 135 total cpu time spent up to now is 212.7 secs Computing kpt #: 136 total cpu time spent up to now is 214.2 secs Computing kpt #: 137 total cpu time spent up to now is 215.7 secs Computing kpt #: 138 total cpu time spent up to now is 217.3 secs Computing kpt #: 139 total cpu time spent up to now is 219.4 secs Computing kpt #: 140 total cpu time spent up to now is 220.8 secs Computing kpt #: 141 total cpu time spent up to now is 221.9 secs Computing kpt #: 142 total cpu time spent up to now is 223.0 secs Computing kpt #: 143 total cpu time spent up to now is 224.1 secs Computing kpt #: 144 total cpu time spent up to now is 225.6 secs Computing kpt #: 145 total cpu time spent up to now is 226.9 secs Computing kpt #: 146 total cpu time spent up to now is 228.3 secs Computing kpt #: 147 total cpu time spent up to now is 229.5 secs Computing kpt #: 148 total cpu time spent up to now is 230.7 secs Computing kpt #: 149 total cpu time spent up to now is 232.0 secs Computing kpt #: 150 total cpu time spent up to now is 233.2 secs Computing kpt #: 151 total cpu time spent up to now is 234.4 secs Computing kpt #: 152 total cpu time spent up to now is 235.6 secs Computing kpt #: 153 total cpu time spent up to now is 236.8 secs Computing kpt #: 154 total cpu time spent up to now is 238.1 secs Computing kpt #: 155 total cpu time spent up to now is 239.3 secs Computing kpt #: 156 total cpu time spent up to now is 240.6 secs Computing kpt #: 157 total cpu time spent up to now is 241.9 secs Computing kpt #: 158 total cpu time spent up to now is 243.2 secs Computing kpt #: 159 total cpu time spent up to now is 244.5 secs Computing kpt #: 160 total cpu time spent up to now is 246.0 secs Computing kpt #: 161 total cpu time spent up to now is 247.4 secs Computing kpt #: 162 total cpu time spent up to now is 248.9 secs Computing kpt #: 163 total cpu time spent up to now is 250.4 secs Computing kpt #: 164 total cpu time spent up to now is 251.7 secs Computing kpt #: 165 total cpu time spent up to now is 253.0 secs Computing kpt #: 166 total cpu time spent up to now is 254.3 secs Computing kpt #: 167 total cpu time spent up to now is 256.0 secs Computing kpt #: 168 total cpu time spent up to now is 257.9 secs Computing kpt #: 169 total cpu time spent up to now is 259.4 secs Computing kpt #: 170 total cpu time spent up to now is 260.8 secs Computing kpt #: 171 total cpu time spent up to now is 262.3 secs Computing kpt #: 172 total cpu time spent up to now is 263.9 secs Computing kpt #: 173 total cpu time spent up to now is 265.6 secs Computing kpt #: 174 total cpu time spent up to now is 267.0 secs Computing kpt #: 175 total cpu time spent up to now is 268.4 secs Computing kpt #: 176 total cpu time spent up to now is 269.8 secs Computing kpt #: 177 total cpu time spent up to now is 271.3 secs Computing kpt #: 178 total cpu time spent up to now is 272.6 secs Computing kpt #: 179 total cpu time spent up to now is 273.8 secs Computing kpt #: 180 total cpu time spent up to now is 275.1 secs Computing kpt #: 181 total cpu time spent up to now is 276.3 secs Computing kpt #: 182 total cpu time spent up to now is 277.5 secs Computing kpt #: 183 total cpu time spent up to now is 278.9 secs Computing kpt #: 184 total cpu time spent up to now is 280.2 secs Computing kpt #: 185 total cpu time spent up to now is 281.4 secs Computing kpt #: 186 total cpu time spent up to now is 282.7 secs Computing kpt #: 187 total cpu time spent up to now is 283.9 secs Computing kpt #: 188 total cpu time spent up to now is 285.2 secs Computing kpt #: 189 total cpu time spent up to now is 286.5 secs Computing kpt #: 190 total cpu time spent up to now is 287.7 secs Computing kpt #: 191 total cpu time spent up to now is 289.0 secs Computing kpt #: 192 total cpu time spent up to now is 290.2 secs Computing kpt #: 193 total cpu time spent up to now is 291.4 secs Computing kpt #: 194 total cpu time spent up to now is 292.7 secs Computing kpt #: 195 total cpu time spent up to now is 293.8 secs Computing kpt #: 196 total cpu time spent up to now is 295.1 secs Computing kpt #: 197 total cpu time spent up to now is 296.3 secs Computing kpt #: 198 total cpu time spent up to now is 297.7 secs Computing kpt #: 199 total cpu time spent up to now is 299.1 secs Computing kpt #: 200 total cpu time spent up to now is 300.5 secs Computing kpt #: 201 total cpu time spent up to now is 302.1 secs Computing kpt #: 202 total cpu time spent up to now is 303.1 secs Computing kpt #: 203 total cpu time spent up to now is 304.2 secs Computing kpt #: 204 total cpu time spent up to now is 305.2 secs Computing kpt #: 205 total cpu time spent up to now is 306.4 secs Computing kpt #: 206 total cpu time spent up to now is 307.4 secs Computing kpt #: 207 total cpu time spent up to now is 308.3 secs Computing kpt #: 208 total cpu time spent up to now is 309.3 secs Computing kpt #: 209 total cpu time spent up to now is 310.5 secs Computing kpt #: 210 total cpu time spent up to now is 311.4 secs Computing kpt #: 211 total cpu time spent up to now is 312.3 secs Computing kpt #: 212 total cpu time spent up to now is 313.2 secs Computing kpt #: 213 total cpu time spent up to now is 314.1 secs Computing kpt #: 214 total cpu time spent up to now is 315.1 secs Computing kpt #: 215 total cpu time spent up to now is 316.1 secs Computing kpt #: 216 total cpu time spent up to now is 317.3 secs Computing kpt #: 217 total cpu time spent up to now is 318.3 secs Computing kpt #: 218 total cpu time spent up to now is 319.2 secs Computing kpt #: 219 total cpu time spent up to now is 320.3 secs Computing kpt #: 220 total cpu time spent up to now is 321.3 secs Computing kpt #: 221 total cpu time spent up to now is 322.5 secs Computing kpt #: 222 total cpu time spent up to now is 323.6 secs Computing kpt #: 223 total cpu time spent up to now is 324.7 secs Computing kpt #: 224 total cpu time spent up to now is 325.9 secs Computing kpt #: 225 total cpu time spent up to now is 327.1 secs Computing kpt #: 226 total cpu time spent up to now is 328.4 secs Computing kpt #: 227 total cpu time spent up to now is 329.6 secs Computing kpt #: 228 total cpu time spent up to now is 330.8 secs Computing kpt #: 229 total cpu time spent up to now is 331.8 secs Computing kpt #: 230 total cpu time spent up to now is 333.2 secs Computing kpt #: 231 total cpu time spent up to now is 334.3 secs Computing kpt #: 232 total cpu time spent up to now is 335.5 secs Computing kpt #: 233 total cpu time spent up to now is 336.7 secs Computing kpt #: 234 total cpu time spent up to now is 337.8 secs Computing kpt #: 235 total cpu time spent up to now is 338.8 secs Computing kpt #: 236 total cpu time spent up to now is 339.8 secs Computing kpt #: 237 total cpu time spent up to now is 340.9 secs Computing kpt #: 238 total cpu time spent up to now is 342.0 secs Computing kpt #: 239 total cpu time spent up to now is 343.1 secs Computing kpt #: 240 total cpu time spent up to now is 344.1 secs Computing kpt #: 241 total cpu time spent up to now is 345.3 secs Computing kpt #: 242 total cpu time spent up to now is 346.4 secs Computing kpt #: 243 total cpu time spent up to now is 347.5 secs Computing kpt #: 244 total cpu time spent up to now is 348.5 secs Computing kpt #: 245 total cpu time spent up to now is 349.6 secs Computing kpt #: 246 total cpu time spent up to now is 350.7 secs Computing kpt #: 247 total cpu time spent up to now is 351.8 secs Computing kpt #: 248 total cpu time spent up to now is 352.9 secs Computing kpt #: 249 total cpu time spent up to now is 353.9 secs Computing kpt #: 250 total cpu time spent up to now is 354.9 secs Computing kpt #: 251 total cpu time spent up to now is 356.0 secs Computing kpt #: 252 total cpu time spent up to now is 357.1 secs Computing kpt #: 253 total cpu time spent up to now is 358.3 secs Computing kpt #: 254 total cpu time spent up to now is 359.4 secs Computing kpt #: 255 total cpu time spent up to now is 360.4 secs Computing kpt #: 256 total cpu time spent up to now is 361.5 secs Computing kpt #: 257 total cpu time spent up to now is 362.9 secs Computing kpt #: 258 total cpu time spent up to now is 364.7 secs Computing kpt #: 259 total cpu time spent up to now is 365.7 secs Computing kpt #: 260 total cpu time spent up to now is 366.8 secs Computing kpt #: 261 total cpu time spent up to now is 367.8 secs Computing kpt #: 262 total cpu time spent up to now is 369.2 secs Computing kpt #: 263 total cpu time spent up to now is 370.3 secs Computing kpt #: 264 total cpu time spent up to now is 371.4 secs Computing kpt #: 265 total cpu time spent up to now is 372.4 secs Computing kpt #: 266 total cpu time spent up to now is 373.5 secs Computing kpt #: 267 total cpu time spent up to now is 374.6 secs Computing kpt #: 268 total cpu time spent up to now is 375.7 secs Computing kpt #: 269 total cpu time spent up to now is 376.9 secs Computing kpt #: 270 total cpu time spent up to now is 377.9 secs Computing kpt #: 271 total cpu time spent up to now is 379.0 secs Computing kpt #: 272 total cpu time spent up to now is 380.0 secs Computing kpt #: 273 total cpu time spent up to now is 381.1 secs Computing kpt #: 274 total cpu time spent up to now is 382.4 secs Computing kpt #: 275 total cpu time spent up to now is 383.8 secs Computing kpt #: 276 total cpu time spent up to now is 384.9 secs Computing kpt #: 277 total cpu time spent up to now is 386.0 secs Computing kpt #: 278 total cpu time spent up to now is 387.1 secs Computing kpt #: 279 total cpu time spent up to now is 388.2 secs Computing kpt #: 280 total cpu time spent up to now is 389.6 secs Computing kpt #: 281 total cpu time spent up to now is 391.4 secs Computing kpt #: 282 total cpu time spent up to now is 393.2 secs Computing kpt #: 283 total cpu time spent up to now is 395.0 secs Computing kpt #: 284 total cpu time spent up to now is 396.1 secs Computing kpt #: 285 total cpu time spent up to now is 397.4 secs Computing kpt #: 286 total cpu time spent up to now is 398.5 secs Computing kpt #: 287 total cpu time spent up to now is 399.7 secs Computing kpt #: 288 total cpu time spent up to now is 400.7 secs Computing kpt #: 289 total cpu time spent up to now is 401.8 secs Computing kpt #: 290 total cpu time spent up to now is 402.9 secs Computing kpt #: 291 total cpu time spent up to now is 403.9 secs Computing kpt #: 292 total cpu time spent up to now is 405.0 secs Computing kpt #: 293 total cpu time spent up to now is 406.2 secs Computing kpt #: 294 total cpu time spent up to now is 407.5 secs Computing kpt #: 295 total cpu time spent up to now is 408.7 secs Computing kpt #: 296 total cpu time spent up to now is 409.8 secs Computing kpt #: 297 total cpu time spent up to now is 411.0 secs Computing kpt #: 298 total cpu time spent up to now is 412.3 secs Computing kpt #: 299 total cpu time spent up to now is 413.4 secs Computing kpt #: 300 total cpu time spent up to now is 414.5 secs Computing kpt #: 301 total cpu time spent up to now is 415.6 secs Computing kpt #: 302 total cpu time spent up to now is 417.1 secs Computing kpt #: 303 total cpu time spent up to now is 418.5 secs Computing kpt #: 304 total cpu time spent up to now is 419.9 secs Computing kpt #: 305 total cpu time spent up to now is 421.3 secs Computing kpt #: 306 total cpu time spent up to now is 422.7 secs Computing kpt #: 307 total cpu time spent up to now is 424.1 secs Computing kpt #: 308 total cpu time spent up to now is 425.5 secs Computing kpt #: 309 total cpu time spent up to now is 426.5 secs Computing kpt #: 310 total cpu time spent up to now is 427.6 secs Computing kpt #: 311 total cpu time spent up to now is 428.7 secs Computing kpt #: 312 total cpu time spent up to now is 429.7 secs Computing kpt #: 313 total cpu time spent up to now is 431.2 secs Computing kpt #: 314 total cpu time spent up to now is 432.9 secs Computing kpt #: 315 total cpu time spent up to now is 434.9 secs Computing kpt #: 316 total cpu time spent up to now is 436.0 secs Computing kpt #: 317 total cpu time spent up to now is 437.0 secs Computing kpt #: 318 total cpu time spent up to now is 438.2 secs Computing kpt #: 319 total cpu time spent up to now is 439.3 secs Computing kpt #: 320 total cpu time spent up to now is 440.3 secs Computing kpt #: 321 total cpu time spent up to now is 441.4 secs Computing kpt #: 322 total cpu time spent up to now is 442.5 secs Computing kpt #: 323 total cpu time spent up to now is 443.5 secs Computing kpt #: 324 total cpu time spent up to now is 444.6 secs Computing kpt #: 325 total cpu time spent up to now is 445.6 secs ethr = 3.13E-11, avg # of iterations = 29.6 total cpu time spent up to now is 445.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2895 PWs) bands (ev): -17.7253 -17.7253 -4.4580 -4.4580 -2.6059 -2.6059 -2.3841 -2.3841 -1.7731 -1.7731 2.6325 2.6325 2.9391 2.9391 5.0565 5.0565 5.1224 5.1224 6.3271 6.3271 6.6130 6.6130 6.6704 6.6704 6.7427 6.7427 7.6421 7.6421 7.7430 7.7430 10.2477 10.2477 10.2936 10.2936 10.5367 10.5367 10.9934 10.9934 13.6591 13.6591 k = 0.0000 0.0000 0.0193 ( 2891 PWs) bands (ev): -17.7253 -17.7253 -4.4595 -4.4569 -2.6127 -2.5997 -2.3856 -2.3854 -1.7753 -1.7649 2.6285 2.6302 2.9369 2.9401 5.0560 5.0561 5.1196 5.1252 6.3267 6.3274 6.6142 6.6151 6.6702 6.6744 6.7280 6.7562 7.6340 7.6567 7.7457 7.7465 10.1844 10.1850 10.3264 10.3333 10.5446 10.5468 10.9901 11.0148 13.6669 13.6674 k = 0.0000 0.0000 0.0387 ( 2887 PWs) bands (ev): -17.7252 -17.7252 -4.4613 -4.4561 -2.6203 -2.5944 -2.3900 -2.3893 -1.7712 -1.7509 2.6184 2.6218 2.9335 2.9398 5.0543 5.0551 5.1166 5.1288 6.3260 6.3275 6.6181 6.6205 6.6727 6.6826 6.7130 6.7678 7.6329 7.6774 7.7550 7.7564 10.0956 10.0960 10.3169 10.3307 10.5903 10.5916 11.0043 11.0480 13.6900 13.6903 k = 0.0000 0.0000 0.0580 ( 2891 PWs) bands (ev): -17.7250 -17.7250 -4.4635 -4.4558 -2.6285 -2.5897 -2.3972 -2.3952 -1.7611 -1.7316 2.6023 2.6073 2.9289 2.9381 5.0503 5.0537 5.1135 5.1339 6.3248 6.3275 6.6243 6.6284 6.6751 6.6951 6.7014 6.7774 7.6390 7.7038 7.7706 7.7722 10.0033 10.0038 10.2550 10.2701 10.6689 10.6736 11.0299 11.0855 13.7243 13.7252 k = 0.0000 0.0000 0.0774 ( 2892 PWs) bands (ev): -17.7248 -17.7248 -4.4661 -4.4559 -2.6374 -2.5858 -2.4071 -2.4027 -1.7451 -1.7076 2.5805 2.5871 2.9230 2.9351 5.0440 5.0513 5.1112 5.1412 6.3229 6.3271 6.6322 6.6355 6.6724 6.7012 6.7115 6.7853 7.6528 7.7355 7.7923 7.7941 9.9103 9.9112 10.1650 10.1769 10.7630 10.7709 11.0610 11.1226 13.7597 13.7641 k = 0.0000 0.0000 0.0967 ( 2888 PWs) bands (ev): -17.7245 -17.7245 -4.4689 -4.4564 -2.6467 -2.5827 -2.4192 -2.4113 -1.7237 -1.6794 2.5535 2.5613 2.9160 2.9305 5.0356 5.0469 5.1110 5.1507 6.3202 6.3260 6.6325 6.6410 6.6755 6.7107 6.7313 6.7921 7.6741 7.7725 7.8200 7.8217 9.8174 9.8189 10.0595 10.0661 10.8625 10.8751 11.0948 11.1570 13.6901 13.7442 k = 0.0000 0.0000 0.1161 ( 2888 PWs) bands (ev): -17.7241 -17.7241 -4.4720 -4.4573 -2.6565 -2.5802 -2.4331 -2.4207 -1.6974 -1.6475 2.5215 2.5306 2.9077 2.9243 5.0256 5.0401 5.1135 5.1622 6.3162 6.3239 6.6188 6.6501 6.6900 6.7240 6.7530 6.7988 7.7027 7.8144 7.8532 7.8549 9.7247 9.7271 9.9450 9.9455 10.9617 10.9834 11.1324 11.1883 13.5868 13.6372 k = 0.0000 0.0000 0.1354 ( 2886 PWs) bands (ev): -17.7237 -17.7237 -4.4754 -4.4586 -2.6666 -2.5786 -2.4483 -2.4305 -1.6666 -1.6123 2.4851 2.4952 2.8981 2.9164 5.0147 5.0312 5.1191 5.1755 6.3110 6.3205 6.6021 6.6586 6.7094 6.7395 6.7743 6.8076 7.7380 7.8596 7.8930 7.8938 9.6316 9.6355 9.8206 9.8257 11.0516 11.0946 11.1811 11.2168 13.4720 13.5181 k = 0.0000 0.0000 0.1548 ( 2882 PWs) bands (ev): -17.7232 -17.7232 -4.4791 -4.4602 -2.6769 -2.5776 -2.4643 -2.4405 -1.6319 -1.5743 2.4448 2.4558 2.8872 2.9067 5.0037 5.0208 5.1273 5.1903 6.3044 6.3154 6.5851 6.6656 6.7309 6.7563 6.7912 6.8225 7.7787 7.9038 7.9388 7.9430 9.5370 9.5435 9.6961 9.7056 11.1175 11.2072 11.2442 11.2555 13.3496 13.3914 k = 0.0000 0.0000 0.1741 ( 2886 PWs) bands (ev): -17.7227 -17.7227 -4.4829 -4.4623 -2.6872 -2.5775 -2.4807 -2.4505 -1.5937 -1.5337 2.4010 2.4127 2.8748 2.8951 4.9932 5.0097 5.1379 5.2063 6.2964 6.3082 6.5687 6.6703 6.7532 6.7738 6.8032 6.8435 7.8227 7.9441 7.9908 8.0049 9.4384 9.4497 9.5772 9.5886 11.1607 11.2663 11.3260 11.3543 13.2222 13.2599 k = 0.0000 0.0000 0.1934 ( 2884 PWs) bands (ev): -17.7221 -17.7221 -4.4869 -4.4647 -2.6975 -2.5784 -2.4969 -2.4604 -1.5523 -1.4908 2.3544 2.3666 2.8609 2.8815 4.9836 4.9987 5.1504 5.2235 6.2869 6.2988 6.5536 6.6723 6.7750 6.7919 6.8136 6.8670 7.8673 7.9809 8.0514 8.0772 9.3340 9.3525 9.4683 9.4788 11.1943 11.2914 11.4435 11.4648 13.0920 13.1259 k = 0.0000 0.0000 0.2128 ( 2880 PWs) bands (ev): -17.7215 -17.7215 -4.4910 -4.4674 -2.7075 -2.5805 -2.5124 -2.4702 -1.5081 -1.4458 2.3052 2.3179 2.8455 2.8659 4.9754 4.9882 5.1645 5.2418 6.2759 6.2870 6.5398 6.6717 6.7950 6.8106 6.8240 6.8901 7.9091 8.0139 8.1217 8.1586 9.2246 9.2516 9.3712 9.3789 11.2250 11.3165 11.5632 11.5810 12.9610 12.9914 k = 0.0000 0.0000 0.2321 ( 2870 PWs) bands (ev): -17.7208 -17.7208 -4.4953 -4.4705 -2.7173 -2.5842 -2.5266 -2.4797 -1.4614 -1.3990 2.2541 2.2670 2.8286 2.8482 4.9690 4.9787 5.1802 5.2610 6.2634 6.2728 6.5275 6.6687 6.8125 6.8294 6.8343 6.9119 7.9454 8.0417 8.2025 8.2483 9.1151 9.1498 9.2836 9.2888 11.2554 11.3426 11.6849 11.7005 12.8308 12.8579 k = 0.0000 0.0000 0.2515 ( 2870 PWs) bands (ev): -17.7201 -17.7201 -4.4997 -4.4738 -2.7266 -2.5900 -2.5388 -2.4890 -1.4124 -1.3505 2.2013 2.2144 2.8100 2.8284 4.9646 4.9705 5.1971 5.2809 6.2494 6.2564 6.5165 6.6640 6.8277 6.8438 6.8471 6.9315 7.9740 8.0628 8.2933 8.3458 9.0106 9.0515 9.2031 9.2064 11.2867 11.3704 11.8082 11.8226 12.7029 12.7271 k = 0.0000 0.0000 0.2708 ( 2870 PWs) bands (ev): -17.7193 -17.7193 -4.5041 -4.4774 -2.7355 -2.5984 -2.5484 -2.4981 -1.3613 -1.3004 2.1474 2.1605 2.7897 2.8066 4.9622 4.9639 5.2151 5.3017 6.2339 6.2377 6.5068 6.6579 6.8409 6.8515 6.8623 6.9486 7.9933 8.0753 8.3926 8.4499 8.9157 8.9613 9.1286 9.1306 11.3194 11.4002 11.9332 11.9467 12.5789 12.6005 k = 0.0000 0.0000 0.2902 ( 2874 PWs) bands (ev): -17.7185 -17.7185 -4.5086 -4.4813 -2.7437 -2.6090 -2.5556 -2.5069 -1.3083 -1.2489 2.0926 2.1057 2.7677 2.7827 4.9589 4.9620 5.2342 5.3231 6.2168 6.2171 6.4981 6.6507 6.8522 6.8565 6.8738 6.9628 8.0020 8.0778 8.4973 8.5582 8.8337 8.8824 9.0609 9.0620 11.3535 11.4321 12.0596 12.0724 12.4602 12.4801 k = 0.0000 0.0000 0.3095 ( 2868 PWs) bands (ev): -17.7177 -17.7177 -4.5131 -4.4854 -2.7514 -2.6210 -2.5610 -2.5154 -1.2536 -1.1961 2.0373 2.0504 2.7441 2.7568 4.9558 4.9640 5.2542 5.3452 6.1948 6.1984 6.4902 6.6427 6.8577 6.8616 6.8808 6.9741 7.9999 8.0696 8.6004 8.6644 8.7683 8.8171 9.0040 9.0057 11.3884 11.4657 12.1873 12.1989 12.3490 12.3686 k = 0.0000 0.0000 0.3288 ( 2878 PWs) bands (ev): -17.7168 -17.7168 -4.5176 -4.4896 -2.7584 -2.6337 -2.5653 -2.5238 -1.1972 -1.1420 1.9818 1.9947 2.7187 2.7290 4.9544 4.9680 5.2750 5.3679 6.1708 6.1784 6.4829 6.6339 6.8541 6.8683 6.8830 6.9825 7.9879 8.0515 8.6681 8.7367 8.7395 8.7722 8.9734 8.9830 11.4229 11.4999 12.2463 12.2592 12.3173 12.3354 k = 0.0000 0.0000 0.3482 ( 2878 PWs) bands (ev): -17.7159 -17.7159 -4.5220 -4.4940 -2.7648 -2.6465 -2.5691 -2.5319 -1.1394 -1.0867 1.9263 1.9391 2.6917 2.6994 4.9546 4.9738 5.2966 5.3912 6.1454 6.1570 6.4762 6.6244 6.8446 6.8686 6.8835 6.9885 7.9684 8.0259 8.6505 8.7162 8.7476 8.7679 9.0079 9.0388 11.4544 11.5323 12.1580 12.1750 12.4472 12.4621 k = 0.0000 0.0000 0.3675 ( 2886 PWs) bands (ev): -17.7150 -17.7150 -4.5264 -4.4984 -2.7705 -2.6590 -2.5727 -2.5398 -1.0801 -1.0304 1.8712 1.8837 2.6630 2.6680 4.9564 4.9812 5.3187 5.4149 6.1187 6.1341 6.4697 6.6136 6.8289 6.8580 6.8865 6.9928 7.9449 7.9960 8.6182 8.6811 8.7235 8.7326 9.1105 9.1544 11.4791 11.5590 12.0870 12.1065 12.5785 12.5932 k = 0.0000 0.0000 0.3869 ( 2874 PWs) bands (ev): -17.7141 -17.7141 -4.5307 -4.5030 -2.7755 -2.6710 -2.5761 -2.5474 -1.0196 -0.9730 1.8166 1.8288 2.6325 2.6349 4.9596 4.9900 5.3415 5.4392 6.0908 6.1099 6.4634 6.6012 6.8071 6.8387 6.8899 6.9958 7.9205 7.9652 8.5855 8.6441 8.6837 8.6903 9.2435 9.2922 11.4923 11.5741 12.0402 12.0618 12.7107 12.7258 k = 0.0000 0.0000 0.4062 ( 2874 PWs) bands (ev): -17.7131 -17.7131 -4.5349 -4.5076 -2.7798 -2.6825 -2.5795 -2.5548 -0.9579 -0.9147 1.7627 1.7746 2.6002 2.6004 4.9639 4.9996 5.3646 5.4639 6.0617 6.0842 6.4572 6.5861 6.7809 6.8122 6.8924 6.9979 7.8977 7.9359 8.5493 8.5988 8.6442 8.6555 9.3899 9.4408 11.4906 11.5725 12.0229 12.0450 12.8435 12.8592 k = 0.0000 0.0000 0.4256 ( 2874 PWs) bands (ev): -17.7121 -17.7121 -4.5390 -4.5122 -2.7835 -2.6932 -2.5829 -2.5620 -0.8951 -0.8555 1.7097 1.7213 2.5641 2.5666 4.9690 5.0098 5.3881 5.4888 6.0316 6.0572 6.4510 6.5670 6.7527 6.7801 6.8940 6.9994 7.8779 7.9096 8.5073 8.5473 8.6094 8.6267 9.5447 9.5965 11.4753 11.5551 12.0344 12.0550 12.9768 12.9933 k = 0.0000 0.0000 0.4449 ( 2878 PWs) bands (ev): -17.7112 -17.7112 -4.5429 -4.5168 -2.7865 -2.7033 -2.5864 -2.5689 -0.8313 -0.7954 1.6578 1.6690 2.5264 2.5311 4.9746 5.0200 5.4118 5.5141 6.0004 6.0289 6.4447 6.5424 6.7258 6.7439 6.8945 7.0002 7.8614 7.8869 8.4607 8.4944 8.5777 8.5985 9.7055 9.7579 11.4521 11.5287 12.0674 12.0859 13.1101 13.1276 k = 0.0000 0.0000 0.4643 ( 2866 PWs) bands (ev): -17.7102 -17.7102 -4.5467 -4.5214 -2.7890 -2.7126 -2.5899 -2.5756 -0.7666 -0.7346 1.6070 1.6179 2.4874 2.4939 4.9804 5.0300 5.4355 5.5396 5.9684 5.9997 6.4384 6.5119 6.7029 6.7052 6.8939 7.0005 7.8478 7.8675 8.4121 8.4420 8.5459 8.5685 9.8713 9.9241 11.4275 11.5010 12.1136 12.1307 13.2432 13.2619 k = 0.0000 0.0000 0.4836 ( 2864 PWs) bands (ev): -17.7092 -17.7092 -4.5504 -4.5259 -2.7909 -2.7212 -2.5934 -2.5820 -0.7010 -0.6731 1.5576 1.5681 2.4471 2.4550 4.9860 5.0392 5.4591 5.5653 5.9355 5.9695 6.4318 6.4760 6.6660 6.6848 6.8925 7.0001 7.8364 7.8508 8.3632 8.3908 8.5118 8.5352 10.0414 10.0944 11.4071 11.4777 12.1663 12.1830 13.3752 13.3955 k = 0.0000 0.0000 0.5029 ( 2864 PWs) bands (ev): -17.7082 -17.7082 -4.5539 -4.5303 -2.7922 -2.7291 -2.5969 -2.5882 -0.6347 -0.6109 1.5096 1.5197 2.4054 2.4144 4.9911 5.0471 5.4822 5.5909 5.9019 5.9389 6.4251 6.4372 6.6277 6.6714 6.8900 6.9990 7.8267 7.8361 8.3150 8.3413 8.4739 8.4981 10.2151 10.2683 11.3942 11.4622 12.2208 12.2380 13.5050 13.5273 k = 0.0000 0.0000 0.5223 ( 2856 PWs) bands (ev): -17.7073 -17.7073 -4.5572 -4.5347 -2.7931 -2.7362 -2.6005 -2.5941 -0.5677 -0.5481 1.4632 1.4728 2.3625 2.3721 4.9953 5.0536 5.5046 5.6166 5.8678 5.9082 6.3979 6.4184 6.5919 6.6615 6.8867 6.9972 7.8178 7.8228 8.2681 8.2936 8.4317 8.4569 10.3919 10.4454 11.3911 11.4566 12.2734 12.2919 13.6302 13.6551 k = 0.0000 0.0000 0.5416 ( 2860 PWs) bands (ev): -17.7063 -17.7063 -4.5603 -4.5389 -2.7936 -2.7426 -2.6040 -2.5997 -0.5001 -0.4848 1.4184 1.4276 2.3184 2.3281 4.9983 5.0581 5.5257 5.6421 5.8333 5.8780 6.3602 6.4115 6.5596 6.6542 6.8825 6.9945 7.8091 7.8101 8.2227 8.2477 8.3851 8.4117 10.5713 10.6251 11.3991 11.4618 12.3212 12.3416 13.7443 13.7720 k = 0.0000 0.0000 0.5610 ( 2860 PWs) bands (ev): -17.7054 -17.7054 -4.5633 -4.5429 -2.7938 -2.7484 -2.6076 -2.6050 -0.4320 -0.4210 1.3752 1.3840 2.2730 2.2824 5.0000 5.0606 5.5448 5.6674 5.7987 5.8495 6.3256 6.4046 6.5318 6.6489 6.8775 6.9911 7.7977 7.8003 8.1790 8.2038 8.3342 8.3627 10.7529 10.8071 11.4186 11.4784 12.3618 12.3844 13.8308 13.8586 k = 0.0000 0.0000 0.5803 ( 2850 PWs) bands (ev): -17.7044 -17.7044 -4.5661 -4.5468 -2.7935 -2.7534 -2.6110 -2.6100 -0.3634 -0.3568 1.3339 1.3423 2.2265 2.2350 5.0002 5.0609 5.5608 5.6925 5.7642 5.8239 6.2952 6.3977 6.5090 6.6450 6.8719 6.9868 7.7852 7.7911 8.1372 8.1618 8.2795 8.3105 10.9362 10.9907 11.4498 11.5065 12.3935 12.4184 13.8782 13.9028 k = 0.0000 0.0000 0.5997 ( 2858 PWs) bands (ev): -17.7036 -17.7036 -4.5686 -4.5505 -2.7930 -2.7579 -2.6147 -2.6144 -0.2946 -0.2922 1.2944 1.3023 2.1787 2.1861 4.9988 5.0589 5.5720 5.7164 5.7305 5.8032 6.2694 6.3910 6.4913 6.6422 6.8657 6.9816 7.7723 7.7812 8.0971 8.1216 8.2218 8.2555 11.1207 11.1753 11.4924 11.5461 12.4151 12.4423 13.9041 13.9272 k = 0.0000 0.0000 0.6190 ( 2854 PWs) bands (ev): -17.7027 -17.7027 -4.5710 -4.5541 -2.7923 -2.7617 -2.6191 -2.6178 -0.2274 -0.2255 1.2568 1.2643 2.1299 2.1355 4.9958 5.0549 5.5764 5.6954 5.7417 5.7895 6.2488 6.3849 6.4787 6.6404 6.8590 6.9757 7.7591 7.7706 8.0586 8.0830 8.1620 8.1986 11.3057 11.3599 11.5459 11.5971 12.4264 12.4554 13.9232 13.9463 k = 0.0000 0.0000 0.6384 ( 2860 PWs) bands (ev): -17.7019 -17.7018 -4.5733 -4.5575 -2.7914 -2.7650 -2.6232 -2.6210 -0.1623 -0.1562 1.2211 1.2282 2.0799 2.0835 4.9915 5.0491 5.5726 5.6622 5.7651 5.7843 6.2331 6.3794 6.4708 6.6392 6.8519 6.9689 7.7455 7.7593 8.0208 8.0455 8.1018 8.1409 11.4907 11.5415 11.6097 11.6611 12.4278 12.4581 13.9402 13.9639 k = 0.0000 0.0000 0.6577 ( 2862 PWs) bands (ev): -17.7011 -17.7010 -4.5753 -4.5607 -2.7904 -2.7678 -2.6269 -2.6241 -0.0971 -0.0870 1.1875 1.1940 2.0289 2.0301 4.9861 5.0417 5.5611 5.6296 5.7876 5.7879 6.2224 6.3746 6.4674 6.6386 6.8445 6.9613 7.7315 7.7473 7.9816 8.0077 8.0441 8.0844 11.6742 11.6835 11.6964 11.7604 12.4204 12.4510 13.9564 13.9811 k = 0.0000 0.0000 0.6770 ( 2862 PWs) bands (ev): -17.7003 -17.7003 -4.5772 -4.5637 -2.7893 -2.7701 -2.6304 -2.6271 -0.0319 -0.0179 1.1558 1.1619 1.9754 1.9770 4.9797 5.0332 5.5440 5.5980 5.7972 5.8100 6.2161 6.3705 6.4681 6.6386 6.8370 6.9530 7.7174 7.7347 7.9361 7.9667 7.9947 8.0327 11.7644 11.7900 11.8576 11.9275 12.4058 12.4356 13.9720 13.9979 k = 0.0000 0.0000 0.6964 ( 2858 PWs) bands (ev): -17.6996 -17.6996 -4.5789 -4.5665 -2.7881 -2.7720 -2.6334 -2.6300 0.0333 0.0509 1.1262 1.1319 1.9197 1.9242 4.9729 5.0239 5.5235 5.5675 5.8110 5.8310 6.2139 6.3670 6.4725 6.6389 6.8296 6.9440 7.7031 7.7217 7.8816 7.9190 7.9571 7.9900 11.8537 11.8767 12.0377 12.1061 12.3861 12.4135 13.9865 14.0138 k = 0.0000 0.0000 0.7157 ( 2862 PWs) bands (ev): -17.6989 -17.6989 -4.5804 -4.5691 -2.7869 -2.7735 -2.6362 -2.6326 0.0982 0.1192 1.0987 1.1040 1.8631 1.8706 4.9659 5.0142 5.5015 5.5382 5.8272 5.8511 6.2153 6.3640 6.4800 6.6395 6.8223 6.9345 7.6890 7.7083 7.8226 7.8650 7.9275 7.9563 11.9493 11.9664 12.2141 12.2824 12.3644 12.3865 13.9993 14.0282 k = 0.0000 0.0000 0.7351 ( 2860 PWs) bands (ev): -17.6982 -17.6982 -4.5817 -4.5715 -2.7857 -2.7747 -2.6387 -2.6351 0.1628 0.1869 1.0734 1.0782 1.8059 1.8165 4.9589 5.0043 5.4792 5.5104 5.8446 5.8699 6.2198 6.3614 6.4904 6.6403 6.8155 6.9245 7.6750 7.6946 7.7633 7.8084 7.9026 7.9287 12.0503 12.0574 12.3400 12.3535 12.3885 12.4580 14.0095 14.0402 k = 0.0000 0.0000 0.7544 ( 2860 PWs) bands (ev): -17.6976 -17.6976 -4.5829 -4.5737 -2.7846 -2.7756 -2.6408 -2.6374 0.2268 0.2537 1.0502 1.0545 1.7484 1.7620 4.9523 4.9946 5.4575 5.4843 5.8623 5.8876 6.2266 6.3590 6.5028 6.6412 6.8094 6.9141 7.6614 7.6799 7.7066 7.7519 7.8811 7.9050 12.1417 12.1552 12.3229 12.3280 12.5526 12.6248 14.0162 14.0489 k = 0.0000 0.0000 0.7738 ( 2856 PWs) bands (ev): -17.6971 -17.6971 -4.5839 -4.5758 -2.7835 -2.7763 -2.6427 -2.6395 0.2901 0.3192 1.0291 1.0330 1.6909 1.7074 4.9462 4.9852 5.4370 5.4601 5.8798 5.9038 6.2353 6.3569 6.5168 6.6422 6.8040 6.9035 7.6468 7.6478 7.6715 7.6976 7.8624 7.8843 12.1940 12.2621 12.2906 12.3500 12.7110 12.7846 14.0186 14.0535 k = 0.0000 0.0000 0.7931 ( 2860 PWs) bands (ev): -17.6966 -17.6966 -4.5848 -4.5776 -2.7826 -2.7768 -2.6443 -2.6413 0.3522 0.3830 1.0102 1.0136 1.6340 1.6531 4.9409 4.9764 5.4180 5.4379 5.8967 5.9186 6.2453 6.3549 6.5317 6.6430 6.7997 6.8928 7.5966 7.6302 7.6507 7.6575 7.8462 7.8662 12.1979 12.2572 12.3715 12.4223 12.8607 12.9352 14.0162 14.0534 k = 0.0000 0.0000 0.8124 ( 2856 PWs) bands (ev): -17.6962 -17.6962 -4.5855 -4.5793 -2.7817 -2.7771 -2.6456 -2.6430 0.4128 0.4446 0.9936 0.9965 1.5783 1.5994 4.9363 4.9680 5.4009 5.4178 5.9125 5.9319 6.2562 6.3528 6.5470 6.6436 6.7966 6.8821 7.5498 7.5905 7.6303 7.6453 7.8324 7.8503 12.1821 12.2264 12.4790 12.5152 13.0001 13.0750 14.0090 14.0485 k = 0.0000 0.0000 0.8318 ( 2860 PWs) bands (ev): -17.6958 -17.6958 -4.5860 -4.5808 -2.7809 -2.7773 -2.6467 -2.6444 0.4713 0.5033 0.9791 0.9815 1.5246 1.5470 4.9327 4.9604 5.3859 5.4001 5.9270 5.9435 6.2674 6.3506 6.5622 6.6440 6.7949 6.8715 7.5079 7.5464 7.6196 7.6342 7.8209 7.8365 12.1626 12.1978 12.5831 12.6112 13.1281 13.2022 13.9972 14.0387 k = 0.0000 0.0000 0.8511 ( 2864 PWs) bands (ev): -17.6955 -17.6955 -4.5864 -4.5821 -2.7802 -2.7775 -2.6476 -2.6457 0.5267 0.5578 0.9668 0.9687 1.4741 1.4969 4.9300 4.9535 5.3732 5.3848 5.9399 5.9534 6.2785 6.3479 6.5768 6.6439 6.7948 6.8611 7.4717 7.5061 7.6111 7.6241 7.8115 7.8248 12.1439 12.1722 12.6813 12.7035 13.2434 13.3152 13.9815 14.0243 k = 0.0000 0.0000 0.8705 ( 2864 PWs) bands (ev): -17.6952 -17.6952 -4.5867 -4.5832 -2.7796 -2.7776 -2.6482 -2.6467 0.5780 0.6067 0.9567 0.9581 1.4282 1.4501 4.9282 4.9473 5.3628 5.3720 5.9510 5.9615 6.2893 6.3448 6.5904 6.6432 6.7962 6.8511 7.4419 7.4710 7.6045 7.6154 7.8042 7.8150 12.1279 12.1500 12.7701 12.7874 13.3451 13.4124 13.9632 14.0059 k = 0.0000 0.0000 0.8898 ( 2860 PWs) bands (ev): -17.6950 -17.6950 -4.5868 -4.5842 -2.7791 -2.7777 -2.6487 -2.6476 0.6234 0.6480 0.9488 0.9498 1.3892 1.4085 4.9274 4.9419 5.3550 5.3618 5.9601 5.9678 6.2994 6.3410 6.6027 6.6416 6.7991 6.8415 7.4191 7.4419 7.5996 7.6081 7.7988 7.8071 12.1154 12.1318 12.8459 12.8587 13.4322 13.4916 13.9441 13.9842 k = 0.0000 0.0000 0.9092 ( 2860 PWs) bands (ev): -17.6948 -17.6948 -4.5867 -4.5850 -2.7787 -2.7778 -2.6490 -2.6482 0.6607 0.6790 0.9431 0.9437 1.3596 1.3742 4.9275 4.9372 5.3496 5.3542 5.9670 5.9720 6.3087 6.3364 6.6134 6.6390 6.8035 6.8324 7.4037 7.4193 7.5965 7.6023 7.7955 7.8011 12.1070 12.1178 12.9046 12.9132 13.5030 13.5494 13.9279 13.9610 k = 0.0000 0.0000 0.9285 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5866 -4.5857 -2.7784 -2.7780 -2.6490 -2.6487 0.6871 0.6969 0.9397 0.9399 1.3421 1.3501 4.9286 4.9335 5.3469 5.3491 5.9717 5.9741 6.3171 6.3309 6.6224 6.6351 6.8092 6.8238 7.3959 7.4039 7.5952 7.5981 7.7941 7.7969 12.1028 12.1083 12.9426 12.9469 13.5547 13.5810 13.9196 13.9392 k = 0.0000 0.0000 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7781 -2.7781 -2.6489 -2.6489 0.6997 0.6997 0.9386 0.9386 1.3389 1.3389 4.9306 4.9306 5.3467 5.3467 5.9740 5.9740 6.3245 6.3245 6.6296 6.6296 6.8161 6.8161 7.3960 7.3960 7.5958 7.5958 7.7945 7.7945 12.1033 12.1033 12.9570 12.9570 13.5824 13.5824 13.9237 13.9237 k = 0.0000 0.0000 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7781 -2.7781 -2.6489 -2.6489 0.6997 0.6997 0.9386 0.9386 1.3389 1.3389 4.9306 4.9306 5.3467 5.3467 5.9740 5.9740 6.3245 6.3245 6.6296 6.6296 6.8161 6.8161 7.3960 7.3960 7.5958 7.5958 7.7945 7.7945 12.1033 12.1033 12.9570 12.9570 13.5824 13.5824 13.9237 13.9237 k =-0.0096 0.0155 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5871 -4.5853 -2.7789 -2.7770 -2.6527 -2.6459 0.6849 0.6898 0.9509 0.9519 1.3391 1.3402 4.9324 4.9339 5.3423 5.3513 5.9677 5.9782 6.3204 6.3268 6.6279 6.6300 6.8115 6.8226 7.3973 7.4002 7.5722 7.6026 7.7876 7.8197 12.0998 12.1025 12.9531 12.9540 13.5722 13.5883 13.9101 13.9107 k =-0.0193 0.0310 0.9479 ( 2860 PWs) bands (ev): -17.6948 -17.6948 -4.5879 -4.5844 -2.7794 -2.7756 -2.6573 -2.6436 0.6510 0.6608 0.9829 0.9850 1.3408 1.3430 4.9395 4.9424 5.3380 5.3559 5.9593 5.9800 6.3145 6.3273 6.6248 6.6290 6.8090 6.8311 7.4039 7.4099 7.5396 7.5898 7.8022 7.8554 12.0922 12.0975 12.9421 12.9441 13.5578 13.5891 13.8711 13.8719 k =-0.0289 0.0466 0.9479 ( 2856 PWs) bands (ev): -17.6949 -17.6949 -4.5886 -4.5834 -2.7796 -2.7739 -2.6627 -2.6421 0.6070 0.6217 1.0261 1.0290 1.3441 1.3474 4.9516 4.9556 5.3339 5.3606 5.9488 5.9796 6.3068 6.3259 6.6206 6.6267 6.8088 6.8413 7.4152 7.4248 7.5029 7.5641 7.8322 7.8968 12.0807 12.0883 12.9238 12.9271 13.5391 13.5834 13.8096 13.8102 k =-0.0386 0.0621 0.9479 ( 2860 PWs) bands (ev): -17.6951 -17.6951 -4.5894 -4.5823 -2.7795 -2.7719 -2.6689 -2.6413 0.5579 0.5780 1.0751 1.0784 1.3488 1.3532 4.9685 4.9732 5.3301 5.3654 5.9366 5.9770 6.2973 6.3225 6.6151 6.6233 6.8111 6.8532 7.4298 7.4438 7.4655 7.5343 7.8705 7.9416 12.0655 12.0750 12.8978 12.9028 13.5149 13.5690 13.7296 13.7301 k =-0.0482 0.0776 0.9479 ( 2856 PWs) bands (ev): -17.6953 -17.6953 -4.5901 -4.5812 -2.7791 -2.7696 -2.6758 -2.6412 0.5064 0.5321 1.1275 1.1307 1.3552 1.3605 4.9899 4.9947 5.3268 5.3706 5.9228 5.9722 6.2860 6.3170 6.6086 6.6189 6.8163 6.8669 7.4232 7.4416 7.4720 7.5100 7.9136 7.9890 12.0470 12.0581 12.8633 12.8705 13.4838 13.5420 13.6349 13.6394 k =-0.0578 0.0931 0.9479 ( 2860 PWs) bands (ev): -17.6956 -17.6956 -4.5907 -4.5801 -2.7784 -2.7670 -2.6835 -2.6418 0.4537 0.4854 1.1822 1.1846 1.3631 1.3693 5.0150 5.0194 5.3242 5.3760 5.9075 5.9653 6.2728 6.3091 6.6010 6.6138 6.8246 6.8824 7.3841 7.4334 7.5018 7.5105 7.9602 8.0385 12.0254 12.0376 12.8193 12.8293 13.4427 13.4908 13.5327 13.5520 k =-0.0675 0.1087 0.9479 ( 2864 PWs) bands (ev): -17.6959 -17.6959 -4.5913 -4.5789 -2.7774 -2.7641 -2.6919 -2.6430 0.4005 0.4386 1.2385 1.2394 1.3726 1.3796 5.0432 5.0465 5.3228 5.3820 5.8909 5.9565 6.2577 6.2988 6.5927 6.6083 6.8362 6.8993 7.3453 7.4070 7.5350 7.5364 8.0094 8.0901 12.0011 12.0141 12.7639 12.7774 13.3828 13.4020 13.4356 13.4856 k =-0.0771 0.1242 0.9479 ( 2860 PWs) bands (ev): -17.6963 -17.6962 -4.5919 -4.5777 -2.7761 -2.7610 -2.7009 -2.6448 0.3472 0.3920 1.2945 1.2959 1.3839 1.3914 5.0733 5.0752 5.3229 5.3888 5.8734 5.9460 6.2407 6.2858 6.5837 6.6030 6.8515 6.9176 7.3075 7.3775 7.5695 7.5754 8.0612 8.1436 11.9745 11.9879 12.6950 12.7126 13.2917 13.2994 13.3606 13.4211 k =-0.0867 0.1397 0.9479 ( 2866 PWs) bands (ev): -17.6967 -17.6967 -4.5925 -4.5764 -2.7746 -2.7577 -2.7104 -2.6471 0.2943 0.3459 1.3489 1.3539 1.3978 1.4050 5.1038 5.1041 5.3256 5.3967 5.8549 5.9340 6.2217 6.2698 6.5742 6.5979 6.8707 6.9366 7.2714 7.3502 7.6098 7.6184 8.1155 8.1992 11.9459 11.9594 12.6102 12.6322 13.1917 13.1994 13.2905 13.3482 k =-0.0964 0.1552 0.9479 ( 2862 PWs) bands (ev): -17.6971 -17.6971 -4.5930 -4.5751 -2.7728 -2.7545 -2.7201 -2.6499 0.2418 0.3005 1.3958 1.4094 1.4209 1.4231 5.1323 5.1329 5.3320 5.4061 5.8360 5.9206 6.2007 6.2509 6.5644 6.5935 6.8938 6.9552 7.2380 7.3281 7.6546 7.6651 8.1722 8.2568 11.9156 11.9291 12.5083 12.5343 13.0984 13.1077 13.2147 13.2668 k =-0.0964 0.1552 0.9479 ( 2862 PWs) bands (ev): -17.6971 -17.6971 -4.5930 -4.5751 -2.7728 -2.7545 -2.7201 -2.6499 0.2418 0.3005 1.3958 1.4094 1.4209 1.4231 5.1323 5.1329 5.3320 5.4061 5.8360 5.9206 6.2007 6.2509 6.5644 6.5935 6.8938 6.9552 7.2380 7.3281 7.6546 7.6651 8.1722 8.2568 11.9156 11.9291 12.5083 12.5343 13.0984 13.1077 13.2147 13.2668 k =-0.1036 0.1668 0.9342 ( 2864 PWs) bands (ev): -17.6975 -17.6975 -4.5934 -4.5741 -2.7722 -2.7525 -2.7265 -2.6520 0.2027 0.2670 1.3811 1.4047 1.4788 1.4956 5.1513 5.1541 5.3405 5.4148 5.8211 5.9092 6.1829 6.2356 6.5541 6.5933 6.9131 6.9676 7.2163 7.3168 7.6916 7.7052 8.2162 8.3012 11.8928 11.9061 12.4144 12.4439 13.0303 13.0420 13.1583 13.2071 k =-0.1108 0.1784 0.9205 ( 2864 PWs) bands (ev): -17.6979 -17.6979 -4.5936 -4.5730 -2.7743 -2.7504 -2.7310 -2.6534 0.1635 0.2339 1.3593 1.3872 1.5557 1.5725 5.1690 5.1742 5.3530 5.4256 5.8055 5.8959 6.1626 6.2210 6.5394 6.5965 6.9331 6.9784 7.1988 7.3113 7.7334 7.7522 8.2615 8.3466 11.8705 11.8832 12.3005 12.3343 12.9635 12.9755 13.1057 13.1528 k =-0.1180 0.1901 0.9069 ( 2862 PWs) bands (ev): -17.6983 -17.6983 -4.5938 -4.5720 -2.7801 -2.7472 -2.7337 -2.6538 0.1249 0.2015 1.3371 1.3694 1.6342 1.6511 5.1854 5.1931 5.3692 5.4382 5.7893 5.8806 6.1401 6.2073 6.5224 6.6012 6.9522 6.9879 7.1866 7.3120 7.7805 7.8053 8.3078 8.3927 11.8476 11.8585 12.1722 12.2102 12.8998 12.9107 13.0549 13.1014 k =-0.1252 0.2017 0.8932 ( 2856 PWs) bands (ev): -17.6988 -17.6988 -4.5940 -4.5709 -2.7888 -2.7433 -2.7352 -2.6529 0.0870 0.1701 1.3146 1.3514 1.7139 1.7309 5.2007 5.2110 5.3883 5.4522 5.7728 5.8638 6.1159 6.1946 6.5041 6.6063 6.9670 6.9981 7.1813 7.3186 7.8331 7.8641 8.3548 8.4393 11.8185 11.8272 12.0387 12.0802 12.8387 12.8482 13.0053 13.0519 k =-0.1324 0.2133 0.8795 ( 2854 PWs) bands (ev): -17.6994 -17.6993 -4.5941 -4.5699 -2.7994 -2.7417 -2.7337 -2.6506 0.0501 0.1397 1.2922 1.3334 1.7943 1.8115 5.2153 5.2283 5.4094 5.4672 5.7562 5.8454 6.0910 6.1826 6.4850 6.6109 6.9751 7.0102 7.1845 7.3310 7.8912 7.9284 8.4023 8.4861 11.7565 11.7789 11.9221 11.9670 12.7797 12.7880 12.9568 13.0039 k =-0.1396 0.2249 0.8659 ( 2857 PWs) bands (ev): -17.6999 -17.6999 -4.5942 -4.5689 -2.8110 -2.7442 -2.7280 -2.6468 0.0145 0.1106 1.2697 1.3152 1.8749 1.8924 5.2297 5.2453 5.4314 5.4828 5.7399 5.8256 6.0658 6.1709 6.4656 6.6145 6.9784 7.0216 7.1978 7.3483 7.9545 7.9978 8.4500 8.5328 11.6366 11.6761 11.8581 11.9031 12.7224 12.7297 12.9097 12.9577 k =-0.1468 0.2365 0.8522 ( 2855 PWs) bands (ev): -17.7005 -17.7005 -4.5943 -4.5680 -2.8234 -2.7485 -2.7208 -2.6417 -0.0199 0.0827 1.2474 1.2970 1.9554 1.9734 5.2445 5.2623 5.4533 5.4984 5.7245 5.8051 6.0411 6.1594 6.4463 6.6169 6.9796 7.0303 7.2210 7.3699 8.0231 8.0723 8.4976 8.5792 11.4826 11.5280 11.8322 11.8748 12.6669 12.6733 12.8641 12.9132 k =-0.1540 0.2481 0.8386 ( 2857 PWs) bands (ev): -17.7011 -17.7011 -4.5943 -4.5672 -2.8361 -2.7539 -2.7128 -2.6355 -0.0527 0.0562 1.2253 1.2788 2.0354 2.0540 5.2601 5.2794 5.4738 5.5134 5.7107 5.7840 6.0171 6.1480 6.4273 6.6178 6.9805 7.0366 7.2524 7.3951 8.0968 8.1516 8.5447 8.6249 11.3161 11.3642 11.8186 11.8603 12.6134 12.6189 12.8203 12.8705 k =-0.1613 0.2597 0.8249 ( 2856 PWs) bands (ev): -17.7017 -17.7017 -4.5944 -4.5664 -2.8490 -2.7600 -2.7042 -2.6284 -0.0841 0.0309 1.2036 1.2608 2.1144 2.1339 5.2767 5.2968 5.4921 5.5274 5.6994 5.7629 5.9943 6.1365 6.4090 6.6168 6.9822 7.0420 7.2900 7.4233 8.1754 8.2354 8.5909 8.6695 11.1445 11.1944 11.8104 11.8524 12.5624 12.5670 12.7784 12.8298 k =-0.1685 0.2713 0.8112 ( 2858 PWs) bands (ev): -17.7023 -17.7023 -4.5945 -4.5657 -2.8619 -2.7667 -2.6951 -2.6205 -0.1138 0.0071 1.1823 1.2430 2.1922 2.2125 5.2944 5.3145 5.5068 5.5401 5.6918 5.7427 5.9726 6.1248 6.3914 6.6140 6.9854 7.0475 7.3319 7.4541 8.2586 8.3234 8.6360 8.7125 10.9709 11.0225 11.8056 11.8483 12.5144 12.5181 12.7385 12.7911 k =-0.1757 0.2829 0.7976 ( 2859 PWs) bands (ev): -17.7029 -17.7029 -4.5946 -4.5651 -2.8748 -2.7737 -2.6857 -2.6122 -0.1419 -0.0154 1.1615 1.2255 2.2683 2.2896 5.3129 5.3325 5.5168 5.5514 5.6888 5.7243 5.9523 6.1131 6.3748 6.6093 6.9907 7.0541 7.3768 7.4869 8.3464 8.4154 8.6793 8.7535 10.7973 10.8505 11.8032 11.8468 12.4699 12.4726 12.7006 12.7546 k =-0.1829 0.2945 0.7839 ( 2867 PWs) bands (ev): -17.7036 -17.7036 -4.5947 -4.5646 -2.8875 -2.7809 -2.6759 -2.6036 -0.1684 -0.0366 1.1413 1.2084 2.3422 2.3647 5.3316 5.3505 5.5217 5.5614 5.6908 5.7091 5.9333 6.1012 6.3591 6.6028 6.9984 7.0622 7.4235 7.5214 8.4384 8.5109 8.7204 8.7918 10.6253 10.6803 11.8022 11.8466 12.4296 12.4314 12.6648 12.7201 k =-0.1901 0.3061 0.7702 ( 2861 PWs) bands (ev): -17.7042 -17.7042 -4.5948 -4.5642 -2.8999 -2.7882 -2.6660 -2.5948 -0.1932 -0.0564 1.1219 1.1918 2.4136 2.4373 5.3494 5.3683 5.5229 5.5703 5.6933 5.7020 5.9157 6.0894 6.3444 6.5947 7.0087 7.0724 7.4713 7.5572 8.5343 8.6094 8.7589 8.8266 10.4564 10.5132 11.8013 11.8461 12.3941 12.3954 12.6311 12.6878 k =-0.1973 0.3177 0.7566 ( 2859 PWs) bands (ev): -17.7048 -17.7048 -4.5949 -4.5639 -2.9119 -2.7954 -2.6560 -2.5860 -0.2163 -0.0748 1.1033 1.1757 2.4820 2.5071 5.3643 5.3853 5.5230 5.5783 5.6885 5.7110 5.8994 6.0776 6.3307 6.5850 7.0219 7.0848 7.5194 7.5937 8.6336 8.7090 8.7953 8.8571 10.2922 10.3512 11.7986 11.8432 12.3642 12.3654 12.5995 12.6577 k =-0.2045 0.3293 0.7429 ( 2866 PWs) bands (ev): -17.7054 -17.7054 -4.5951 -4.5636 -2.9235 -2.8025 -2.6460 -2.5773 -0.2378 -0.0919 1.0855 1.1602 2.5471 2.5737 5.3747 5.3998 5.5249 5.5869 5.6864 5.7247 5.8844 6.0660 6.3177 6.5740 7.0379 7.0997 7.5671 7.6307 8.7349 8.7966 8.8413 8.8822 10.1350 10.1962 11.7917 11.8348 12.3413 12.3424 12.5701 12.6298 k =-0.2117 0.3410 0.7292 ( 2866 PWs) bands (ev): -17.7059 -17.7059 -4.5953 -4.5635 -2.9345 -2.8094 -2.6361 -2.5687 -0.2576 -0.1077 1.0687 1.1455 2.6085 2.6365 5.3798 5.4094 5.5311 5.5983 5.6880 5.7410 5.8708 6.0548 6.3054 6.5618 7.0569 7.1174 7.6138 7.6676 8.8193 8.8515 8.8992 8.9345 9.9874 10.0509 11.7768 11.8171 12.3262 12.3277 12.5431 12.6041 k =-0.2189 0.3526 0.7156 ( 2868 PWs) bands (ev): -17.7065 -17.7065 -4.5955 -4.5633 -2.9449 -2.8161 -2.6264 -2.5605 -0.2757 -0.1221 1.0530 1.1315 2.6659 2.6954 5.3801 5.4126 5.5428 5.6137 5.6926 5.7595 5.8589 6.0441 6.2936 6.5485 7.0791 7.1381 7.6589 7.7039 8.8389 8.8981 8.9604 9.0388 9.8536 9.9188 11.7497 11.7861 12.3190 12.3221 12.5189 12.5803 k =-0.2261 0.3642 0.7019 ( 2866 PWs) bands (ev): -17.7070 -17.7070 -4.5957 -4.5633 -2.9546 -2.8223 -2.6170 -2.5527 -0.2921 -0.1352 1.0384 1.1185 2.7190 2.7499 5.3769 5.4100 5.5586 5.6323 5.6995 5.7798 5.8491 6.0339 6.2824 6.5343 7.1047 7.1620 7.7017 7.7393 8.8366 8.8923 9.0671 9.1442 9.7395 9.8041 11.7063 11.7387 12.3197 12.3243 12.4983 12.5540 k =-0.2333 0.3758 0.6883 ( 2874 PWs) bands (ev): -17.7075 -17.7074 -4.5959 -4.5633 -2.9636 -2.8281 -2.6081 -2.5453 -0.3069 -0.1471 1.0250 1.1064 2.7674 2.7998 5.3712 5.4034 5.5763 5.6518 5.7088 5.8006 5.8432 6.0245 6.2715 6.5193 7.1337 7.1891 7.7417 7.7732 8.8157 8.8674 9.1758 9.2443 9.6541 9.7122 11.6440 11.6737 12.3257 12.3301 12.4815 12.5042 k =-0.2405 0.3874 0.6746 ( 2872 PWs) bands (ev): -17.7079 -17.7079 -4.5962 -4.5633 -2.9718 -2.8335 -2.5997 -2.5385 -0.3201 -0.1577 1.0128 1.0953 2.8111 2.8449 5.3646 5.3949 5.5942 5.6687 5.7213 5.8165 5.8476 6.0159 6.2609 6.5038 7.1663 7.2196 7.7783 7.8051 8.7744 8.8226 9.2800 9.3272 9.6125 9.6490 11.5631 11.5926 12.3288 12.3362 12.4626 12.4712 k =-0.2477 0.3990 0.6609 ( 2868 PWs) bands (ev): -17.7083 -17.7083 -4.5964 -4.5634 -2.9791 -2.8383 -2.5920 -2.5324 -0.3317 -0.1670 1.0019 1.0854 2.8498 2.8848 5.3577 5.3857 5.6113 5.6807 5.7352 5.8234 5.8679 6.0083 6.2505 6.4878 7.2024 7.2532 7.8111 7.8344 8.7139 8.7598 9.3611 9.3809 9.6231 9.6347 11.4666 11.4983 12.3230 12.3403 12.4460 12.4518 k =-0.2549 0.4106 0.6473 ( 2864 PWs) bands (ev): -17.7086 -17.7086 -4.5966 -4.5634 -2.9855 -2.8426 -2.5851 -2.5269 -0.3417 -0.1750 0.9924 1.0767 2.8835 2.9197 5.3512 5.3766 5.6269 5.6883 5.7456 5.8324 5.8947 6.0017 6.2405 6.4716 7.2417 7.2895 7.8395 7.8605 8.6392 8.6843 9.3789 9.4289 9.6534 9.7091 11.3595 11.3947 12.3142 12.3412 12.4285 12.4404 k =-0.2622 0.4222 0.6336 ( 2862 PWs) bands (ev): -17.7089 -17.7089 -4.5968 -4.5635 -2.9911 -2.8462 -2.5791 -2.5223 -0.3501 -0.1818 0.9843 1.0691 2.9121 2.9492 5.3453 5.3682 5.6410 5.6931 5.7495 5.8477 5.9229 5.9964 6.2309 6.4556 7.2835 7.3276 7.8632 7.8826 8.5574 8.6032 9.3806 9.4461 9.7331 9.8067 11.2470 11.2856 12.3077 12.3413 12.4099 12.4328 k =-0.2694 0.4338 0.6199 ( 2870 PWs) bands (ev): -17.7092 -17.7092 -4.5969 -4.5636 -2.9956 -2.8493 -2.5740 -2.5184 -0.3569 -0.1874 0.9776 1.0629 2.9355 2.9734 5.3404 5.3608 5.6536 5.6958 5.7484 5.8662 5.9498 5.9923 6.2219 6.4403 7.3263 7.3659 7.8818 7.9001 8.4762 8.5240 9.3815 9.4498 9.8333 9.9096 11.1344 11.1754 12.3051 12.3426 12.3940 12.4242 k =-0.2766 0.4454 0.6063 ( 2869 PWs) bands (ev): -17.7094 -17.7094 -4.5970 -4.5636 -2.9992 -2.8517 -2.5699 -2.5153 -0.3623 -0.1917 0.9723 1.0580 2.9536 2.9922 5.3366 5.3549 5.6648 5.6968 5.7450 5.8841 5.9736 5.9896 6.2141 6.4266 7.3679 7.4018 7.8952 7.9127 8.4028 8.4532 9.3833 9.4506 9.9358 10.0083 11.0282 11.0688 12.3064 12.3442 12.3818 12.4149 k =-0.2838 0.4570 0.5926 ( 2869 PWs) bands (ev): -17.7095 -17.7095 -4.5971 -4.5637 -3.0018 -2.8534 -2.5670 -2.5131 -0.3661 -0.1948 0.9686 1.0545 2.9666 3.0056 5.3338 5.3505 5.6747 5.6962 5.7413 5.8984 5.9881 5.9924 6.2080 6.4156 7.4045 7.4316 7.9033 7.9205 8.3440 8.3971 9.3854 9.4511 10.0296 10.0935 10.9375 10.9731 12.3108 12.3432 12.3760 12.4055 k =-0.2910 0.4686 0.5790 ( 2866 PWs) bands (ev): -17.7096 -17.7096 -4.5972 -4.5637 -3.0033 -2.8544 -2.5652 -2.5118 -0.3683 -0.1966 0.9663 1.0524 2.9744 3.0137 5.3322 5.3477 5.6829 5.6937 5.7384 5.9075 5.9878 6.0043 6.2041 6.4083 7.4308 7.4512 7.9069 7.9245 8.3058 8.3610 9.3871 9.4515 10.1011 10.1524 10.8762 10.8996 12.3172 12.3375 12.3779 12.3964 k =-0.2982 0.4802 0.5653 ( 2866 PWs) bands (ev): -17.7096 -17.7096 -4.5972 -4.5637 -3.0038 -2.8548 -2.5646 -2.5114 -0.3691 -0.1973 0.9656 1.0517 2.9770 3.0164 5.3317 5.3468 5.6890 5.6895 5.7374 5.9106 5.9877 6.0085 6.2027 6.4057 7.4406 7.4578 7.9079 7.9256 8.2925 8.3486 9.3877 9.4517 10.1296 10.1732 10.8574 10.8677 12.3221 12.3325 12.3817 12.3906 k =-0.2982 0.4802 0.5653 ( 2866 PWs) bands (ev): -17.7096 -17.7096 -4.5972 -4.5637 -3.0038 -2.8548 -2.5646 -2.5114 -0.3691 -0.1973 0.9656 1.0517 2.9770 3.0164 5.3317 5.3468 5.6890 5.6895 5.7374 5.9106 5.9877 6.0085 6.2027 6.4057 7.4406 7.4578 7.9079 7.9256 8.2925 8.3486 9.3877 9.4517 10.1296 10.1732 10.8574 10.8677 12.3221 12.3325 12.3817 12.3906 k =-0.2911 0.4688 0.5518 ( 2868 PWs) bands (ev): -17.7093 -17.7093 -4.5960 -4.5650 -2.9963 -2.8573 -2.5586 -2.5095 -0.3474 -0.1768 0.8971 0.9865 3.0129 3.0530 5.3372 5.3495 5.6898 5.7090 5.7322 5.9020 6.0127 6.0161 6.1986 6.4095 7.4759 7.4889 7.8308 7.8406 8.3280 8.3818 9.2964 9.3593 10.0367 10.0822 10.8484 10.8591 12.3651 12.3904 12.4169 12.4393 k =-0.2840 0.4574 0.5384 ( 2856 PWs) bands (ev): -17.7091 -17.7091 -4.5945 -4.5661 -2.9885 -2.8602 -2.5521 -2.5073 -0.3274 -0.1591 0.8337 0.9256 3.0463 3.0872 5.3424 5.3519 5.6855 5.7015 5.7528 5.8965 6.0284 6.0404 6.1970 6.4144 7.5132 7.5218 7.7549 7.7582 8.3638 8.4175 9.2081 9.2697 9.9459 9.9930 10.8429 10.8542 12.4018 12.4452 12.4508 12.4910 k =-0.2769 0.4459 0.5249 ( 2856 PWs) bands (ev): -17.7089 -17.7089 -4.5927 -4.5671 -2.9803 -2.8634 -2.5452 -2.5049 -0.3099 -0.1456 0.7771 0.8703 3.0769 3.1187 5.3473 5.3536 5.6761 5.6843 5.7825 5.8953 6.0445 6.0699 6.1979 6.4200 7.5525 7.5556 7.6803 7.6819 8.3981 8.4531 9.1237 9.1835 9.8573 9.9058 10.8409 10.8530 12.4340 12.4783 12.5024 12.5445 k =-0.2698 0.4345 0.5115 ( 2864 PWs) bands (ev): -17.7088 -17.7087 -4.5907 -4.5679 -2.9718 -2.8666 -2.5382 -2.5025 -0.2963 -0.1379 0.7291 0.8217 3.1045 3.1471 5.3515 5.3544 5.6620 5.6650 5.8145 5.8986 6.0641 6.0999 6.2021 6.4263 7.5787 7.5934 7.6128 7.6191 8.4292 8.4867 9.0442 9.1018 9.7713 9.8209 10.8427 10.8556 12.4634 12.5070 12.5549 12.5980 k =-0.2627 0.4231 0.4980 ( 2872 PWs) bands (ev): -17.7087 -17.7087 -4.5883 -4.5685 -2.9630 -2.8697 -2.5311 -2.5000 -0.2878 -0.1380 0.6920 0.7816 3.1289 3.1724 5.3538 5.3549 5.6440 5.6449 5.8479 5.9057 6.0873 6.1283 6.2120 6.4331 7.5268 7.5478 7.6363 7.6390 8.4550 8.5161 8.9716 9.0263 9.6880 9.7384 10.8482 10.8622 12.4915 12.5347 12.6046 12.6502 k =-0.2556 0.4116 0.4845 ( 2876 PWs) bands (ev): -17.7087 -17.7086 -4.5856 -4.5688 -2.9538 -2.8725 -2.5243 -2.4975 -0.2857 -0.1477 0.6676 0.7513 3.1500 3.1943 5.3516 5.3573 5.6232 5.6246 5.8822 5.9160 6.1141 6.1508 6.2315 6.4404 7.4623 7.4876 7.6776 7.6804 8.4725 8.5377 8.9086 8.9600 9.6078 9.6588 10.8575 10.8727 12.5192 12.5623 12.6508 12.6998 k =-0.2485 0.4002 0.4711 ( 2880 PWs) bands (ev): -17.7087 -17.7087 -4.5826 -4.5689 -2.9442 -2.8750 -2.5176 -2.4952 -0.2913 -0.1678 0.6571 0.7322 3.1676 3.2128 5.3475 5.3583 5.6005 5.6044 5.9167 5.9285 6.1451 6.1653 6.2630 6.4479 7.4013 7.4323 7.7184 7.7255 8.4772 8.5468 8.8592 8.9074 9.5311 9.5823 10.8708 10.8873 12.5473 12.5903 12.6921 12.7451 k =-0.2414 0.3888 0.4576 ( 2880 PWs) bands (ev): -17.7088 -17.7088 -4.5793 -4.5686 -2.9343 -2.8771 -2.5113 -2.4930 -0.3052 -0.1985 0.6605 0.7251 3.1818 3.2278 5.3413 5.3577 5.5766 5.5844 5.9427 5.9509 6.1746 6.1809 6.3038 6.4557 7.3450 7.3820 7.7603 7.7714 8.4654 8.5378 8.8271 8.8736 9.4581 9.5093 10.8879 10.9057 12.5761 12.6191 12.7272 12.7844 k =-0.2343 0.3773 0.4442 ( 2876 PWs) bands (ev): -17.7090 -17.7089 -4.5757 -4.5681 -2.9239 -2.8787 -2.5054 -2.4911 -0.3277 -0.2385 0.6769 0.7301 3.1925 3.2393 5.3330 5.3552 5.5520 5.5648 5.9580 5.9838 6.1816 6.2220 6.3509 6.4639 7.2934 7.3367 7.8026 7.8175 8.4365 8.5091 8.8127 8.8598 9.3895 9.4402 10.9090 10.9280 12.6060 12.6490 12.7545 12.8158 k =-0.2272 0.3659 0.4307 ( 2878 PWs) bands (ev): -17.7092 -17.7092 -4.5718 -4.5672 -2.9131 -2.8798 -2.4999 -2.4893 -0.3581 -0.2864 0.7048 0.7469 3.1999 3.2473 5.3227 5.3506 5.5272 5.5452 5.9741 6.0147 6.1879 6.2687 6.4026 6.4724 7.2466 7.2965 7.8445 7.8632 8.3944 8.4654 8.8117 8.8612 9.3258 9.3755 10.9337 10.9539 12.6371 12.6799 12.7723 12.8370 k =-0.2201 0.3545 0.4172 ( 2878 PWs) bands (ev): -17.7095 -17.7095 -4.5676 -4.5659 -2.9019 -2.8802 -2.4949 -2.4879 -0.3956 -0.3403 0.7424 0.7744 3.2041 3.2520 5.3106 5.3438 5.5026 5.5256 5.9905 6.0435 6.1944 6.3205 6.4579 6.4817 7.2044 7.2614 7.8854 7.9078 8.3448 8.4132 8.8184 8.8710 9.2677 9.3159 10.9620 10.9831 12.6693 12.7112 12.7798 12.8465 k =-0.2130 0.3430 0.4038 ( 2879 PWs) bands (ev): -17.7098 -17.7098 -4.5643 -4.5630 -2.8902 -2.8799 -2.4904 -2.4868 -0.4391 -0.3986 0.7881 0.8117 3.2052 3.2534 5.2971 5.3347 5.4782 5.5058 6.0071 6.0701 6.2014 6.3758 6.4930 6.5159 7.1665 7.2314 7.9242 7.9503 8.2923 8.3581 8.8283 8.8837 9.2161 9.2623 10.9934 11.0152 12.7017 12.7383 12.7808 12.8440 k =-0.2059 0.3316 0.3903 ( 2883 PWs) bands (ev): -17.7102 -17.7102 -4.5624 -4.5583 -2.8789 -2.8780 -2.4863 -2.4861 -0.4872 -0.4599 0.8405 0.8573 3.2034 3.2519 5.2824 5.3233 5.4544 5.4856 6.0236 6.0947 6.2091 6.4302 6.5099 6.5755 7.1327 7.2069 7.9597 7.9890 8.2400 8.3036 8.8383 8.8962 9.1721 9.2155 11.0274 11.0494 12.7314 12.7379 12.7980 12.8326 k =-0.1988 0.3202 0.3769 ( 2883 PWs) bands (ev): -17.7106 -17.7106 -4.5601 -4.5533 -2.8771 -2.8652 -2.4857 -2.4827 -0.5389 -0.5233 0.8987 0.9102 3.1989 3.2475 5.2668 5.3098 5.4312 5.4648 6.0401 6.1175 6.2179 6.4710 6.5441 6.6350 7.1027 7.1883 7.9906 8.0217 8.1904 8.2531 8.8464 8.9063 9.1368 9.1768 11.0631 11.0847 12.7091 12.7456 12.8254 12.8327 k =-0.1917 0.3087 0.3634 ( 2889 PWs) bands (ev): -17.7111 -17.7111 -4.5575 -4.5481 -2.8746 -2.8520 -2.4856 -2.4795 -0.5932 -0.5878 0.9616 0.9692 3.1921 3.2406 5.2507 5.2944 5.4087 5.4436 6.0563 6.1388 6.2277 6.4923 6.6000 6.6924 7.0761 7.1764 8.0148 8.0447 8.1459 8.2105 8.8515 8.9128 9.1114 9.1473 11.0996 11.1200 12.6651 12.7243 12.8385 12.8716 k =-0.1846 0.2973 0.3499 ( 2881 PWs) bands (ev): -17.7117 -17.7117 -4.5546 -4.5427 -2.8712 -2.8382 -2.4859 -2.4767 -0.6529 -0.6493 1.0287 1.0335 3.1831 3.2313 5.2344 5.2774 5.3869 5.4219 6.0723 6.1587 6.2386 6.5057 6.6646 6.7447 7.0528 7.1727 8.0288 8.0522 8.1105 8.1819 8.8526 8.9149 9.0969 9.1280 11.1352 11.1536 12.6081 12.6773 12.7966 12.8298 k =-0.1775 0.2859 0.3365 ( 2881 PWs) bands (ev): -17.7122 -17.7122 -4.5513 -4.5371 -2.8669 -2.8239 -2.4865 -2.4743 -0.7182 -0.7066 1.0994 1.1022 3.1722 3.2200 5.2180 5.2590 5.3659 5.3999 6.0880 6.1775 6.2505 6.5169 6.7297 6.7884 7.0327 7.1784 8.0270 8.0420 8.0907 8.1699 8.8490 8.9123 9.0941 9.1199 11.1682 11.1834 12.5387 12.6097 12.7099 12.7384 k =-0.1704 0.2744 0.3230 ( 2881 PWs) bands (ev): -17.7128 -17.7128 -4.5478 -4.5315 -2.8618 -2.8090 -2.4875 -2.4723 -0.7831 -0.7644 1.1731 1.1748 3.1597 3.2069 5.2018 5.2398 5.3457 5.3777 6.1034 6.1951 6.2634 6.5276 6.7909 6.8206 7.0163 7.1939 8.0128 8.0234 8.0846 8.1667 8.8402 8.9043 9.1032 9.1237 11.1960 11.2068 12.4594 12.5236 12.6441 12.6659 k =-0.1633 0.2630 0.3096 ( 2879 PWs) bands (ev): -17.7135 -17.7135 -4.5441 -4.5258 -2.8558 -2.7936 -2.4887 -2.4704 -0.8475 -0.8225 1.2493 1.2506 3.1458 3.1922 5.1858 5.2200 5.3262 5.3556 6.1185 6.2117 6.2772 6.5383 6.8405 6.8430 7.0051 7.2165 7.9991 8.0080 8.0819 8.1635 8.8257 8.8903 9.1241 9.1394 11.2161 11.2211 12.3759 12.4330 12.5957 12.6125 k =-0.1562 0.2516 0.2961 ( 2875 PWs) bands (ev): -17.7141 -17.7141 -4.5401 -4.5201 -2.8489 -2.7776 -2.4902 -2.4688 -0.9110 -0.8805 1.3278 1.3291 3.1308 3.1763 5.1703 5.2000 5.3074 5.3338 6.1334 6.2273 6.2919 6.5492 6.8496 6.8794 7.0026 7.2410 7.9915 8.0028 8.0802 8.1573 8.8050 8.8697 9.1559 9.1669 11.2241 11.2257 12.2937 12.3475 12.5610 12.5777 k =-0.1491 0.2401 0.2826 ( 2875 PWs) bands (ev): -17.7148 -17.7148 -4.5360 -4.5145 -2.8411 -2.7611 -2.4919 -2.4674 -0.9736 -0.9380 1.4081 1.4098 3.1149 3.1593 5.1554 5.1801 5.2895 5.3125 6.1479 6.2419 6.3074 6.5605 6.8505 6.8949 7.0110 7.2609 7.9877 8.0111 8.0850 8.1492 8.7779 8.8421 9.1975 9.2051 11.2143 11.2229 12.2152 12.2693 12.5415 12.5618 k =-0.1420 0.2287 0.2692 ( 2873 PWs) bands (ev): -17.7155 -17.7155 -4.5316 -4.5089 -2.8325 -2.7441 -2.4937 -2.4661 -1.0351 -0.9950 1.4898 1.4921 3.0984 3.1416 5.1411 5.1607 5.2723 5.2919 6.1622 6.2555 6.3235 6.5720 6.8457 6.8940 7.0240 7.2710 7.9803 8.0297 8.1064 8.1455 8.7440 8.8074 9.2475 9.2527 11.1921 11.2073 12.1408 12.1978 12.5396 12.5657 k =-0.1349 0.2173 0.2557 ( 2883 PWs) bands (ev): -17.7163 -17.7163 -4.5272 -4.5034 -2.8229 -2.7267 -2.4957 -2.4647 -1.0952 -1.0511 1.5726 1.5757 3.0815 3.1234 5.1275 5.1419 5.2559 5.2721 6.1762 6.2680 6.3402 6.5839 6.8370 6.8853 7.0324 7.2693 7.9653 8.0428 8.1495 8.1634 8.7033 8.7654 9.3046 9.3081 11.1592 11.1800 12.0697 12.1313 12.5567 12.5892 k =-0.1278 0.2058 0.2423 ( 2881 PWs) bands (ev): -17.7170 -17.7170 -4.5226 -4.4980 -2.8126 -2.7089 -2.4976 -2.4634 -1.1540 -1.1063 1.6559 1.6600 3.0645 3.1049 5.1147 5.1241 5.2404 5.2534 6.1899 6.2795 6.3576 6.5959 6.8259 6.8731 7.0325 7.2562 7.9446 8.0359 8.2127 8.2164 8.6561 8.7167 9.3675 9.3700 11.1187 11.1437 12.0010 12.0679 12.5922 12.6306 k =-0.1207 0.1944 0.2288 ( 2879 PWs) bands (ev): -17.7177 -17.7177 -4.5180 -4.4929 -2.8015 -2.6909 -2.4995 -2.4619 -1.2112 -1.1605 1.7394 1.7446 3.0476 3.0864 5.1029 5.1075 5.2257 5.2360 6.2032 6.2900 6.3754 6.6082 6.8131 6.8596 7.0242 7.2339 7.9206 8.0166 8.2920 8.2948 8.6028 8.6614 9.4351 9.4369 11.0738 11.1013 11.9338 12.0065 12.6442 12.6875 k =-0.1136 0.1829 0.2153 ( 2875 PWs) bands (ev): -17.7184 -17.7184 -4.5133 -4.4880 -2.7896 -2.6727 -2.5011 -2.4602 -1.2668 -1.2134 1.8226 1.8290 3.0309 3.0681 5.0918 5.0926 5.2118 5.2198 6.2162 6.2993 6.3938 6.6204 6.7992 6.8454 7.0086 7.2045 7.8949 7.9922 8.3832 8.3887 8.5449 8.6004 9.5063 9.5078 11.0273 11.0558 11.8678 11.9463 12.7100 12.7572 k =-0.1065 0.1715 0.2019 ( 2869 PWs) bands (ev): -17.7191 -17.7191 -4.5087 -4.4833 -2.7772 -2.6548 -2.5023 -2.4582 -1.3206 -1.2650 1.9051 1.9125 3.0148 3.0502 5.0787 5.0825 5.1988 5.2051 6.2287 6.3076 6.4127 6.6324 6.7846 6.8312 6.9874 7.1700 7.8686 7.9658 8.4583 8.4930 8.5084 8.5347 9.5803 9.5817 10.9814 11.0095 11.8024 11.8866 12.7869 12.8373 k =-0.0994 0.1601 0.1884 ( 2863 PWs) bands (ev): -17.7198 -17.7198 -4.5041 -4.4790 -2.7642 -2.6374 -2.5026 -2.4558 -1.3726 -1.3153 1.9862 1.9946 2.9993 3.0330 5.0669 5.0739 5.1867 5.1917 6.2408 6.3147 6.4321 6.6438 6.7698 6.8174 6.9622 7.1319 7.8425 7.9387 8.4047 8.4642 8.6048 8.6057 9.6562 9.6577 10.9376 10.9642 11.7375 11.8270 12.8726 12.9254 k =-0.0923 0.1486 0.1750 ( 2865 PWs) bands (ev): -17.7205 -17.7205 -4.4995 -4.4749 -2.7508 -2.6211 -2.5018 -2.4530 -1.4226 -1.3640 2.0654 2.0746 2.9848 3.0166 5.0570 5.0667 5.1753 5.1798 6.2523 6.3205 6.4518 6.6544 6.7551 6.8042 6.9344 7.0911 7.8170 7.9118 8.3343 8.3913 8.7212 8.7234 9.7333 9.7349 10.8967 10.9207 11.6725 11.7671 12.9648 13.0197 k =-0.0852 0.1372 0.1615 ( 2877 PWs) bands (ev): -17.7211 -17.7211 -4.4950 -4.4712 -2.7371 -2.6067 -2.4990 -2.4496 -1.4705 -1.4111 2.1420 2.1520 2.9713 3.0012 5.0491 5.0607 5.1649 5.1693 6.2631 6.3252 6.4719 6.6635 6.7407 6.7920 6.9050 7.0487 7.7924 7.8855 8.2613 8.3167 8.8434 8.8453 9.8106 9.8124 10.8592 10.8798 11.6073 11.7064 13.0618 13.1185 k =-0.0781 0.1258 0.1481 ( 2881 PWs) bands (ev): -17.7217 -17.7217 -4.4907 -4.4679 -2.7233 -2.5948 -2.4937 -2.4456 -1.5160 -1.4565 2.2154 2.2259 2.9593 2.9872 5.0433 5.0561 5.1553 5.1603 6.2733 6.3288 6.4924 6.6706 6.7269 6.7812 6.8753 7.0052 7.7690 7.8601 8.1878 8.2415 8.9694 8.9703 9.8875 9.8895 10.8252 10.8415 11.5415 11.6443 13.1620 13.2202 k =-0.0710 0.1143 0.1346 ( 2885 PWs) bands (ev): -17.7223 -17.7223 -4.4865 -4.4650 -2.7096 -2.5863 -2.4854 -2.4410 -1.5590 -1.5000 2.2848 2.2956 2.9487 2.9746 5.0396 5.0528 5.1466 5.1526 6.2829 6.3313 6.5132 6.6748 6.7139 6.7719 6.8468 6.9613 7.7470 7.8360 8.1156 8.1671 9.0973 9.0981 9.9630 9.9653 10.7944 10.8058 11.4749 11.5805 13.2638 13.3235 k =-0.0639 0.1029 0.1211 ( 2893 PWs) bands (ev): -17.7229 -17.7229 -4.4825 -4.4624 -2.6961 -2.5811 -2.4743 -2.4356 -1.5993 -1.5415 2.3495 2.3604 2.9400 2.9638 5.0379 5.0507 5.1389 5.1463 6.2916 6.3327 6.5341 6.6756 6.7020 6.7629 6.8213 6.9176 7.7264 7.8132 8.0462 8.0947 9.2255 9.2283 10.0363 10.0388 10.7663 10.7725 11.4073 11.5147 13.3655 13.4266 k =-0.0568 0.0915 0.1077 ( 2885 PWs) bands (ev): -17.7233 -17.7233 -4.4787 -4.4603 -2.6830 -2.5787 -2.4610 -2.4295 -1.6364 -1.5807 2.4088 2.4193 2.9332 2.9548 5.0381 5.0497 5.1321 5.1413 6.2996 6.3333 6.5549 6.6730 6.6915 6.7514 6.8026 6.8749 7.7073 7.7918 7.9813 8.0256 9.3541 9.3592 10.1063 10.1089 10.7402 10.7410 11.3391 11.4468 13.4655 13.5279 k =-0.0497 0.0800 0.0942 ( 2881 PWs) bands (ev): -17.7238 -17.7238 -4.4751 -4.4586 -2.6705 -2.5785 -2.4467 -2.4228 -1.6701 -1.6175 2.4618 2.4718 2.9286 2.9480 5.0399 5.0496 5.1264 5.1374 6.3066 6.3331 6.5750 6.6672 6.6828 6.7351 6.7924 6.8339 7.6896 7.7718 7.9225 7.9610 9.4823 9.4897 10.1719 10.1743 10.7109 10.7151 11.2708 11.3770 13.5619 13.6252 k =-0.0426 0.0686 0.0808 ( 2885 PWs) bands (ev): -17.7242 -17.7242 -4.4718 -4.4573 -2.6587 -2.5799 -2.4324 -2.4156 -1.6999 -1.6514 2.5080 2.5170 2.9263 2.9433 5.0428 5.0501 5.1219 5.1344 6.3125 6.3322 6.5936 6.6590 6.6767 6.7170 6.7878 6.7955 7.6732 7.7530 7.8712 7.9022 9.6093 9.6188 10.2318 10.2335 10.6813 10.6896 11.2036 11.3061 13.6525 13.7161 k =-0.0355 0.0572 0.0673 ( 2891 PWs) bands (ev): -17.7245 -17.7245 -4.4687 -4.4564 -2.6478 -2.5823 -2.4188 -2.4082 -1.7255 -1.6823 2.5468 2.5547 2.9260 2.9406 5.0464 5.0511 5.1186 5.1322 6.3174 6.3310 6.6088 6.6489 6.6745 6.7007 6.7612 6.7847 7.6586 7.7347 7.8287 7.8508 9.7341 9.7453 10.2844 10.2847 10.6516 10.6620 11.1399 11.2355 13.7349 13.7972 k =-0.0284 0.0457 0.0538 ( 2893 PWs) bands (ev): -17.7248 -17.7248 -4.4659 -4.4559 -2.6377 -2.5857 -2.4069 -2.4010 -1.7462 -1.7095 2.5780 2.5845 2.9277 2.9396 5.0500 5.0524 5.1169 5.1305 6.3212 6.3297 6.6179 6.6379 6.6780 6.6880 6.7327 6.7809 7.6461 7.7161 7.7953 7.8085 9.8556 9.8676 10.3251 10.3272 10.6211 10.6307 11.0828 11.1676 13.7804 13.7822 k =-0.0213 0.0343 0.0404 ( 2893 PWs) bands (ev): -17.7250 -17.7250 -4.4634 -4.4558 -2.6285 -2.5898 -2.3970 -2.3944 -1.7617 -1.7328 2.6018 2.6068 2.9305 2.9397 5.0530 5.0538 5.1166 5.1288 6.3239 6.3287 6.6201 6.6275 6.6789 6.6843 6.7141 6.7751 7.6370 7.6960 7.7709 7.7772 9.9722 9.9840 10.3506 10.3561 10.5906 10.5957 11.0364 11.1055 13.7280 13.7297 k =-0.0142 0.0229 0.0269 ( 2893 PWs) bands (ev): -17.7252 -17.7252 -4.4613 -4.4562 -2.6201 -2.5945 -2.3898 -2.3890 -1.7715 -1.7514 2.6185 2.6219 2.9339 2.9401 5.0549 5.0553 5.1178 5.1270 6.3257 6.3279 6.6180 6.6193 6.6731 6.6815 6.7153 6.7668 7.6326 7.6752 7.7547 7.7572 10.0821 10.0918 10.3545 10.3631 10.5621 10.5632 11.0045 11.0534 13.6898 13.6910 k =-0.0071 0.0114 0.0135 ( 2899 PWs) bands (ev): -17.7253 -17.7253 -4.4594 -4.4569 -2.6126 -2.5998 -2.3855 -2.3854 -1.7753 -1.7650 2.6286 2.6303 2.9369 2.9401 5.0559 5.0563 5.1198 5.1248 6.3266 6.3274 6.6143 6.6148 6.6702 6.6743 6.7284 6.7558 7.6341 7.6563 7.7456 7.7465 10.1812 10.1868 10.3302 10.3371 10.5412 10.5444 10.9898 11.0151 13.6667 13.6673 k = 0.0000 0.0000 0.0000 ( 2895 PWs) bands (ev): -17.7253 -17.7253 -4.4580 -4.4580 -2.6059 -2.6059 -2.3841 -2.3841 -1.7731 -1.7731 2.6325 2.6325 2.9391 2.9391 5.0565 5.0565 5.1224 5.1224 6.3271 6.3271 6.6130 6.6130 6.6704 6.6704 6.7427 6.7427 7.6421 7.6421 7.7430 7.7430 10.2477 10.2477 10.2936 10.2936 10.5367 10.5367 10.9934 10.9934 13.6591 13.6591 k = 0.0000 0.0000 0.0000 ( 2895 PWs) bands (ev): -17.7253 -17.7253 -4.4580 -4.4580 -2.6059 -2.6059 -2.3841 -2.3841 -1.7731 -1.7731 2.6325 2.6325 2.9391 2.9391 5.0565 5.0565 5.1224 5.1224 6.3271 6.3271 6.6130 6.6130 6.6704 6.6704 6.7427 6.7427 7.6421 7.6421 7.7430 7.7430 10.2477 10.2477 10.2936 10.2936 10.5367 10.5367 10.9934 10.9934 13.6591 13.6591 k = 0.0161 0.0100 0.0000 ( 2903 PWs) bands (ev): -17.7253 -17.7253 -4.4583 -4.4583 -2.6084 -2.6084 -2.3842 -2.3842 -1.7691 -1.7691 2.6320 2.6320 2.9365 2.9365 5.0571 5.0571 5.1231 5.1231 6.3272 6.3272 6.5801 6.5801 6.6715 6.6715 6.7799 6.7799 7.6409 7.6409 7.7417 7.7417 10.2490 10.2490 10.2965 10.2965 10.5395 10.5395 10.9909 10.9909 13.6591 13.6591 k = 0.0323 0.0200 0.0000 ( 2903 PWs) bands (ev): -17.7253 -17.7253 -4.4593 -4.4593 -2.6158 -2.6158 -2.3843 -2.3843 -1.7571 -1.7571 2.6308 2.6308 2.9288 2.9288 5.0592 5.0592 5.1254 5.1254 6.3278 6.3278 6.5211 6.5211 6.6748 6.6748 6.8516 6.8516 7.6373 7.6373 7.7382 7.7382 10.2530 10.2530 10.3052 10.3052 10.5479 10.5479 10.9835 10.9835 13.6590 13.6590 k = 0.0484 0.0300 0.0000 ( 2891 PWs) bands (ev): -17.7252 -17.7252 -4.4609 -4.4609 -2.6275 -2.6275 -2.3846 -2.3846 -1.7378 -1.7378 2.6287 2.6287 2.9162 2.9162 5.0627 5.0627 5.1291 5.1291 6.3287 6.3287 6.4598 6.4598 6.6803 6.6803 6.9339 6.9339 7.6317 7.6317 7.7324 7.7324 10.2596 10.2596 10.3195 10.3195 10.5616 10.5616 10.9714 10.9714 13.6589 13.6589 k = 0.0645 0.0401 0.0000 ( 2891 PWs) bands (ev): -17.7252 -17.7252 -4.4632 -4.4632 -2.6431 -2.6431 -2.3849 -2.3849 -1.7118 -1.7118 2.6259 2.6259 2.8987 2.8987 5.0675 5.0675 5.1343 5.1343 6.3299 6.3299 6.4002 6.4002 6.6880 6.6880 7.0222 7.0222 7.6241 7.6241 7.7243 7.7243 10.2689 10.2689 10.3392 10.3392 10.5807 10.5807 10.9549 10.9549 13.6587 13.6587 k = 0.0806 0.0501 0.0000 ( 2891 PWs) bands (ev): -17.7251 -17.7251 -4.4660 -4.4660 -2.6616 -2.6616 -2.3854 -2.3854 -1.6799 -1.6799 2.6223 2.6223 2.8767 2.8767 5.0736 5.0736 5.1409 5.1409 6.3314 6.3314 6.3433 6.3433 6.6976 6.6976 7.1147 7.1147 7.6153 7.6153 7.7143 7.7143 10.2810 10.2810 10.3642 10.3642 10.6048 10.6048 10.9346 10.9346 13.6582 13.6582 k = 0.0968 0.0601 0.0000 ( 2899 PWs) bands (ev): -17.7250 -17.7250 -4.4695 -4.4695 -2.6824 -2.6824 -2.3859 -2.3859 -1.6429 -1.6429 2.6179 2.6179 2.8505 2.8505 5.0809 5.0809 5.1489 5.1489 6.2893 6.2893 6.3331 6.3331 6.7093 6.7093 7.2100 7.2100 7.6064 7.6064 7.7023 7.7023 10.2958 10.2958 10.3940 10.3940 10.6337 10.6337 10.9110 10.9110 13.6205 13.6205 k = 0.1129 0.0701 0.0000 ( 2907 PWs) bands (ev): -17.7250 -17.7250 -4.4734 -4.4734 -2.7047 -2.7047 -2.3865 -2.3865 -1.6017 -1.6017 2.6129 2.6129 2.8205 2.8205 5.0894 5.0894 5.1582 5.1582 6.2381 6.2381 6.3350 6.3350 6.7229 6.7229 7.3054 7.3054 7.5998 7.5998 7.6887 7.6887 10.3134 10.3134 10.4282 10.4282 10.6670 10.6670 10.8850 10.8850 13.5259 13.5259 k = 0.1290 0.0801 0.0000 ( 2911 PWs) bands (ev): -17.7249 -17.7249 -4.4779 -4.4779 -2.7281 -2.7281 -2.3872 -2.3872 -1.5570 -1.5570 2.6073 2.6073 2.7872 2.7872 5.0989 5.0989 5.1687 5.1687 6.1895 6.1895 6.3371 6.3371 6.7383 6.7383 7.3931 7.3931 7.6032 7.6032 7.6737 7.6737 10.3340 10.3340 10.4664 10.4664 10.7044 10.7044 10.8573 10.8573 13.4287 13.4287 k = 0.1452 0.0901 0.0000 ( 2899 PWs) bands (ev): -17.7248 -17.7248 -4.4828 -4.4828 -2.7519 -2.7519 -2.3880 -2.3880 -1.5094 -1.5094 2.6012 2.6012 2.7509 2.7509 5.1096 5.1096 5.1804 5.1804 6.1435 6.1435 6.3395 6.3395 6.7553 6.7553 7.4532 7.4532 7.6365 7.6365 7.6575 7.6575 10.3576 10.3576 10.5078 10.5078 10.7454 10.7454 10.8290 10.8290 13.3305 13.3305 k = 0.1613 0.1001 0.0000 ( 2883 PWs) bands (ev): -17.7246 -17.7246 -4.4881 -4.4881 -2.7757 -2.7757 -2.3888 -2.3888 -1.4595 -1.4595 2.5947 2.5947 2.7120 2.7120 5.1212 5.1212 5.1931 5.1931 6.0998 6.0998 6.3417 6.3417 6.7738 6.7738 7.4714 7.4714 7.6403 7.6403 7.7137 7.7137 10.3842 10.3842 10.5513 10.5513 10.7895 10.7895 10.8016 10.8016 13.2328 13.2328 k = 0.1774 0.1102 0.0000 ( 2883 PWs) bands (ev): -17.7245 -17.7245 -4.4938 -4.4938 -2.7993 -2.7993 -2.3897 -2.3897 -1.4078 -1.4078 2.5877 2.5877 2.6711 2.6711 5.1335 5.1335 5.2068 5.2068 6.0582 6.0582 6.3440 6.3440 6.7936 6.7936 7.4660 7.4660 7.6223 7.6223 7.8160 7.8160 10.4140 10.4140 10.5948 10.5948 10.7773 10.7773 10.8362 10.8362 13.1368 13.1368 k = 0.1935 0.1202 0.0000 ( 2875 PWs) bands (ev): -17.7244 -17.7244 -4.4997 -4.4997 -2.8224 -2.8224 -2.3906 -2.3906 -1.3548 -1.3548 2.5805 2.5805 2.6286 2.6286 5.1464 5.1464 5.2212 5.2212 6.0186 6.0186 6.3463 6.3463 6.8144 6.8144 7.4519 7.4519 7.6038 7.6038 7.9286 7.9286 10.4470 10.4470 10.6332 10.6332 10.7620 10.7620 10.8849 10.8849 13.0436 13.0436 k = 0.2097 0.1302 0.0000 ( 2875 PWs) bands (ev): -17.7243 -17.7243 -4.5059 -4.5059 -2.8448 -2.8448 -2.3916 -2.3916 -1.3010 -1.3010 2.5730 2.5730 2.5850 2.5850 5.1599 5.1599 5.2363 5.2363 5.9808 5.9808 6.3486 6.3486 6.8361 6.8361 7.4341 7.4341 7.5850 7.5850 8.0457 8.0457 10.4834 10.4834 10.6542 10.6542 10.7679 10.7679 10.9350 10.9350 12.9539 12.9539 k = 0.2258 0.1402 0.0000 ( 2875 PWs) bands (ev): -17.7241 -17.7241 -4.5122 -4.5122 -2.8663 -2.8663 -2.3926 -2.3926 -1.2468 -1.2468 2.5405 2.5405 2.5654 2.5654 5.1736 5.1736 5.2520 5.2520 5.9448 5.9448 6.3508 6.3508 6.8584 6.8584 7.4146 7.4146 7.5661 7.5661 8.1650 8.1650 10.5233 10.5233 10.6526 10.6526 10.8005 10.8005 10.9857 10.9857 12.8686 12.8686 k = 0.2419 0.1502 0.0000 ( 2859 PWs) bands (ev): -17.7240 -17.7240 -4.5187 -4.5187 -2.8868 -2.8868 -2.3936 -2.3936 -1.1924 -1.1924 2.4957 2.4957 2.5578 2.5578 5.1877 5.1877 5.2682 5.2682 5.9105 5.9105 6.3530 6.3530 6.8811 6.8811 7.3943 7.3943 7.5473 7.5473 8.2848 8.2848 10.5666 10.5666 10.6420 10.6420 10.8466 10.8466 11.0363 11.0363 12.7884 12.7884 k = 0.2581 0.1602 0.0000 ( 2871 PWs) bands (ev): -17.7239 -17.7239 -4.5251 -4.5251 -2.9062 -2.9062 -2.3946 -2.3946 -1.1385 -1.1385 2.4510 2.4510 2.5501 2.5501 5.2016 5.2016 5.2844 5.2844 5.8779 5.8779 6.3551 6.3551 6.9038 6.9038 7.3737 7.3737 7.5288 7.5288 8.4039 8.4039 10.6136 10.6136 10.6316 10.6316 10.8971 10.8971 11.0858 11.0858 12.7141 12.7141 k = 0.2742 0.1703 0.0000 ( 2871 PWs) bands (ev): -17.7237 -17.7237 -4.5315 -4.5315 -2.9244 -2.9244 -2.3956 -2.3956 -1.0852 -1.0852 2.4068 2.4068 2.5425 2.5425 5.2154 5.2154 5.3008 5.3008 5.8472 5.8472 6.3572 6.3572 6.9264 6.9264 7.3532 7.3532 7.5108 7.5108 8.5208 8.5208 10.6254 10.6254 10.6642 10.6642 10.9483 10.9483 11.1334 11.1334 12.6464 12.6464 k = 0.2903 0.1803 0.0000 ( 2871 PWs) bands (ev): -17.7236 -17.7236 -4.5378 -4.5378 -2.9415 -2.9415 -2.3966 -2.3966 -1.0331 -1.0331 2.3633 2.3633 2.5352 2.5352 5.2288 5.2288 5.3170 5.3170 5.8184 5.8184 6.3592 6.3592 6.9486 6.9486 7.3331 7.3331 7.4934 7.4934 8.6343 8.6343 10.6254 10.6254 10.7185 10.7185 10.9984 10.9984 11.1782 11.1782 12.5859 12.5859 k = 0.3065 0.1903 0.0000 ( 2867 PWs) bands (ev): -17.7234 -17.7234 -4.5439 -4.5439 -2.9573 -2.9573 -2.3975 -2.3975 -0.9825 -0.9825 2.3211 2.3211 2.5280 2.5280 5.2416 5.2416 5.3331 5.3331 5.7915 5.7915 6.3611 6.3611 6.9702 6.9702 7.3136 7.3136 7.4769 7.4769 8.7428 8.7428 10.6330 10.6330 10.7766 10.7766 11.0460 11.0460 11.2191 11.2191 12.5334 12.5334 k = 0.3226 0.2003 0.0000 ( 2867 PWs) bands (ev): -17.7233 -17.7233 -4.5498 -4.5498 -2.9719 -2.9719 -2.3984 -2.3984 -0.9338 -0.9338 2.2804 2.2804 2.5212 2.5212 5.2537 5.2537 5.3486 5.3486 5.7667 5.7667 6.3629 6.3629 6.9909 6.9909 7.2949 7.2949 7.4613 7.4613 8.8448 8.8448 10.6496 10.6496 10.8383 10.8383 11.0900 11.0900 11.2553 11.2553 12.4893 12.4893 k = 0.3387 0.2103 0.0000 ( 2839 PWs) bands (ev): -17.7232 -17.7232 -4.5554 -4.5554 -2.9851 -2.9851 -2.3993 -2.3993 -0.8875 -0.8875 2.2417 2.2417 2.5148 2.5148 5.2648 5.2648 5.3636 5.3636 5.7441 5.7441 6.3647 6.3647 7.0105 7.0105 7.2774 7.2774 7.4468 7.4468 8.9390 8.9390 10.6760 10.6760 10.9038 10.9038 11.1296 11.1296 11.2862 11.2862 12.4539 12.4539 k = 0.3548 0.2203 0.0000 ( 2847 PWs) bands (ev): -17.7231 -17.7231 -4.5607 -4.5607 -2.9971 -2.9971 -2.4001 -2.4001 -0.8438 -0.8438 2.2053 2.2053 2.5088 2.5088 5.2748 5.2748 5.3778 5.3778 5.7238 5.7238 6.3662 6.3662 7.0287 7.0287 7.2609 7.2609 7.4334 7.4334 9.0240 9.0240 10.7128 10.7128 10.9726 10.9726 11.1639 11.1639 11.3113 11.3113 12.4273 12.4273 k = 0.3710 0.2303 0.0000 ( 2831 PWs) bands (ev): -17.7230 -17.7230 -4.5655 -4.5655 -3.0079 -3.0079 -2.4009 -2.4009 -0.8033 -0.8033 2.1714 2.1714 2.5033 2.5033 5.2836 5.2836 5.3910 5.3910 5.7058 5.7058 6.3677 6.3677 7.0454 7.0454 7.2458 7.2458 7.4214 7.4214 9.0988 9.0988 10.7599 10.7599 11.0447 11.0447 11.1927 11.1927 11.3308 11.3308 12.4092 12.4092 k = 0.3871 0.2404 0.0000 ( 2831 PWs) bands (ev): -17.7229 -17.7229 -4.5699 -4.5699 -3.0173 -3.0173 -2.4016 -2.4016 -0.7664 -0.7664 2.1406 2.1406 2.4983 2.4983 5.2910 5.2910 5.4031 5.4031 5.6903 5.6903 6.3690 6.3690 7.0604 7.0604 7.2321 7.2321 7.4107 7.4107 9.1630 9.1630 10.8165 10.8165 11.1195 11.1195 11.2158 11.2158 11.3451 11.3451 12.3987 12.3987 k = 0.4032 0.2504 0.0000 ( 2832 PWs) bands (ev): -17.7228 -17.7228 -4.5738 -4.5738 -3.0255 -3.0255 -2.4022 -2.4022 -0.7334 -0.7334 2.1130 2.1130 2.4939 2.4939 5.2971 5.2971 5.4139 5.4139 5.6772 5.6772 6.3702 6.3702 7.0736 7.0736 7.2199 7.2199 7.4014 7.4014 9.2166 9.2166 10.8809 10.8809 11.1960 11.1960 11.2336 11.2336 11.3553 11.3553 12.3943 12.3943 k = 0.4194 0.2604 0.0000 ( 2832 PWs) bands (ev): -17.7227 -17.7227 -4.5772 -4.5772 -3.0324 -3.0324 -2.4027 -2.4027 -0.7047 -0.7047 2.0891 2.0891 2.4901 2.4901 5.3019 5.3019 5.4233 5.4233 5.6664 5.6664 6.3712 6.3712 7.0848 7.0848 7.2095 7.2095 7.3936 7.3936 9.2600 9.2600 10.9503 10.9503 11.2467 11.2467 11.2716 11.2716 11.3640 11.3640 12.3936 12.3936 k = 0.4355 0.2704 0.0000 ( 2832 PWs) bands (ev): -17.7227 -17.7227 -4.5800 -4.5800 -3.0380 -3.0380 -2.4032 -2.4032 -0.6807 -0.6807 2.0691 2.0691 2.4869 2.4869 5.3056 5.3056 5.4312 5.4312 5.6580 5.6580 6.3720 6.3720 7.0941 7.0941 7.2008 7.2008 7.3872 7.3872 9.2939 9.2939 11.0208 11.0208 11.2560 11.2560 11.3329 11.3329 11.3838 11.3838 12.3902 12.3902 k = 0.4516 0.2804 0.0000 ( 2832 PWs) bands (ev): -17.7226 -17.7226 -4.5822 -4.5822 -3.0424 -3.0424 -2.4035 -2.4035 -0.6617 -0.6617 2.0532 2.0532 2.4845 2.4845 5.3082 5.3082 5.4374 5.4374 5.6516 5.6516 6.3727 6.3727 7.1013 7.1013 7.1940 7.1940 7.3823 7.3823 9.3191 9.3191 11.0871 11.0871 11.2624 11.2624 11.3517 11.3517 11.4407 11.4407 12.3599 12.3599 k = 0.4677 0.2904 0.0000 ( 2828 PWs) bands (ev): -17.7226 -17.7226 -4.5838 -4.5838 -3.0455 -3.0455 -2.4038 -2.4038 -0.6479 -0.6479 2.0417 2.0417 2.4827 2.4827 5.3100 5.3100 5.4420 5.4420 5.6472 5.6472 6.3731 6.3731 7.1064 7.1064 7.1891 7.1891 7.3789 7.3789 9.3365 9.3365 11.1426 11.1426 11.2669 11.2669 11.3551 11.3551 11.5031 11.5031 12.3037 12.3037 k = 0.4839 0.3004 0.0000 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5847 -4.5847 -3.0474 -3.0474 -2.4039 -2.4039 -0.6396 -0.6396 2.0348 2.0348 2.4816 2.4816 5.3110 5.3110 5.4447 5.4447 5.6448 5.6448 6.3734 6.3734 7.1095 7.1095 7.1861 7.1861 7.3768 7.3768 9.3466 9.3466 11.1797 11.1797 11.2699 11.2699 11.3559 11.3559 11.5496 11.5496 12.2435 12.2435 k = 0.5000 0.3105 0.0000 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5850 -4.5850 -3.0480 -3.0480 -2.4040 -2.4040 -0.6368 -0.6368 2.0325 2.0325 2.4812 2.4812 5.3113 5.3113 5.4456 5.4456 5.6439 5.6439 6.3735 6.3735 7.1106 7.1106 7.1851 7.1851 7.3761 7.3761 9.3500 9.3500 11.1926 11.1926 11.2711 11.2711 11.3561 11.3561 11.5671 11.5671 12.2214 12.2214 k = 0.5000 0.3105 0.0000 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5850 -4.5850 -3.0480 -3.0480 -2.4040 -2.4040 -0.6368 -0.6368 2.0325 2.0325 2.4812 2.4812 5.3113 5.3113 5.4456 5.4456 5.6439 5.6439 6.3735 6.3735 7.1106 7.1106 7.1851 7.1851 7.3761 7.3761 9.3500 9.3500 11.1926 11.1926 11.2711 11.2711 11.3561 11.3561 11.5671 11.5671 12.2214 12.2214 k = 0.4928 0.3221 0.0137 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5868 -4.5831 -3.0531 -3.0423 -2.4046 -2.4046 -0.6426 -0.6302 2.0310 2.0367 2.4789 2.4802 5.3083 5.3145 5.4418 5.4491 5.6383 5.6500 6.3725 6.3731 7.0730 7.1108 7.1914 7.2052 7.3590 7.3983 9.3583 9.3592 11.1885 11.1933 11.2431 11.2471 11.3281 11.3497 11.5838 11.6143 12.2236 12.2247 k = 0.4856 0.3337 0.0273 ( 2820 PWs) bands (ev): -17.7224 -17.7224 -4.5885 -4.5811 -3.0577 -3.0361 -2.4065 -2.4064 -0.6474 -0.6228 2.0323 2.0436 2.4731 2.4757 5.3055 5.3179 5.4375 5.4523 5.6332 5.6563 6.3700 6.3711 7.0224 7.0822 7.2017 7.2418 7.3488 7.4241 9.3838 9.3857 11.1439 11.1557 11.1973 11.1977 11.3230 11.3376 11.6385 11.6784 12.2207 12.2210 k = 0.4784 0.3453 0.0410 ( 2820 PWs) bands (ev): -17.7223 -17.7223 -4.5900 -4.5790 -3.0617 -3.0294 -2.4096 -2.4092 -0.6514 -0.6146 2.0362 2.0532 2.4639 2.4680 5.3027 5.3214 5.4327 5.4554 5.6287 5.6628 6.3663 6.3675 6.9681 7.0425 7.2089 7.2730 7.3499 7.4519 9.4260 9.4286 11.0299 11.0405 11.1896 11.1951 11.3305 11.3394 11.6938 11.7349 12.2034 12.2068 k = 0.4712 0.3569 0.0547 ( 2830 PWs) bands (ev): -17.7221 -17.7221 -4.5914 -4.5768 -3.0652 -3.0222 -2.4140 -2.4131 -0.6543 -0.6058 2.0424 2.0652 2.4515 2.4570 5.3000 5.3250 5.4277 5.4585 5.6251 5.6695 6.3611 6.3620 6.9126 6.9971 7.2128 7.2874 7.3692 7.4805 9.4836 9.4868 10.9022 10.9108 11.1835 11.1929 11.3430 11.3487 11.7414 11.7804 12.1772 12.1827 k = 0.4640 0.3685 0.0683 ( 2832 PWs) bands (ev): -17.7218 -17.7218 -4.5927 -4.5746 -3.0682 -3.0144 -2.4196 -2.4179 -0.6562 -0.5962 2.0505 2.0793 2.4361 2.4432 5.2974 5.3285 5.4226 5.4618 5.6225 5.6763 6.3546 6.3548 6.8574 6.9488 7.2141 7.2886 7.4016 7.5091 9.5553 9.5588 10.7692 10.7753 11.1756 11.1892 11.3593 11.3628 11.7816 11.8169 12.1436 12.1500 k = 0.4568 0.3801 0.0820 ( 2840 PWs) bands (ev): -17.7215 -17.7215 -4.5938 -4.5724 -3.0706 -3.0062 -2.4264 -2.4234 -0.6570 -0.5861 2.0599 2.0949 2.4180 2.4269 5.2947 5.3317 5.4177 5.4657 5.6209 5.6834 6.3450 6.3470 6.8035 6.8992 7.2134 7.2854 7.4379 7.5373 9.6392 9.6429 10.6340 10.6371 11.1647 11.1830 11.3791 11.3809 11.8152 11.8466 12.1039 12.1098 k = 0.4495 0.3917 0.0956 ( 2840 PWs) bands (ev): -17.7212 -17.7211 -4.5948 -4.5702 -3.0725 -2.9974 -2.4342 -2.4296 -0.6568 -0.5753 2.0697 2.1110 2.3982 2.4091 5.2919 5.3343 5.4138 5.4701 5.6204 5.6906 6.3332 6.3381 6.7518 6.8496 7.2114 7.2809 7.4746 7.5652 9.7335 9.7370 10.4980 10.4982 11.1497 11.1737 11.4022 11.4025 11.8410 11.8698 12.0598 12.0651 k = 0.4423 0.4033 0.1093 ( 2846 PWs) bands (ev): -17.7207 -17.7207 -4.5957 -4.5680 -3.0739 -2.9883 -2.4430 -2.4362 -0.6553 -0.5639 2.0781 2.1260 2.3782 2.3912 5.2892 5.3359 5.4112 5.4753 5.6211 5.6981 6.3189 6.3279 6.7030 6.8009 7.2085 7.2762 7.5109 7.5928 9.8362 9.8383 10.3589 10.3636 11.1296 11.1600 11.4272 11.4284 11.8544 11.8833 12.0156 12.0214 k = 0.4351 0.4149 0.1230 ( 2850 PWs) bands (ev): -17.7203 -17.7203 -4.5965 -4.5659 -3.0747 -2.9788 -2.4527 -2.4433 -0.6527 -0.5519 2.0829 2.1367 2.3608 2.3753 5.2865 5.3363 5.4106 5.4814 5.6230 5.7059 6.3021 6.3163 6.6575 6.7539 7.2053 7.2717 7.5467 7.6204 9.9413 9.9446 10.2208 10.2342 11.1034 11.1411 11.4544 11.4574 11.8468 11.8777 11.9816 11.9865 k = 0.4279 0.4265 0.1366 ( 2856 PWs) bands (ev): -17.7198 -17.7198 -4.5972 -4.5639 -3.0751 -2.9689 -2.4631 -2.4505 -0.6489 -0.5394 2.0809 2.1385 2.3507 2.3645 5.2840 5.3355 5.4121 5.4884 5.6260 5.7139 6.2829 6.3035 6.6155 6.7092 7.2020 7.2676 7.5820 7.6481 10.0093 10.0478 10.0925 10.1446 11.0707 11.1161 11.4831 11.4885 11.8154 11.8445 11.9598 11.9679 k = 0.4207 0.4381 0.1503 ( 2858 PWs) bands (ev): -17.7193 -17.7192 -4.5978 -4.5621 -3.0749 -2.9587 -2.4740 -2.4579 -0.6438 -0.5262 2.0689 2.1269 2.3522 2.3619 5.2818 5.3338 5.4157 5.4965 5.6301 5.7224 6.2617 6.2894 6.5771 6.6673 7.1992 7.2641 7.6171 7.6761 9.9286 9.9434 10.1737 10.2058 11.0318 11.0849 11.5113 11.5206 11.7709 11.7944 11.8941 11.9167 k = 0.4135 0.4498 0.1640 ( 2862 PWs) bands (ev): -17.7187 -17.7187 -4.5984 -4.5604 -3.0743 -2.9483 -2.4853 -2.4651 -0.6375 -0.5125 2.0451 2.1008 2.3662 2.3692 5.2800 5.3317 5.4212 5.5055 5.6354 5.7312 6.2388 6.2740 6.5419 6.6283 7.1972 7.2614 7.6521 7.7047 9.8030 9.8091 10.2825 10.3096 10.9888 11.0487 11.5327 11.5498 11.7276 11.7390 11.8144 11.8524 k = 0.4063 0.4614 0.1776 ( 2862 PWs) bands (ev): -17.7181 -17.7181 -4.5988 -4.5589 -3.0732 -2.9377 -2.4969 -2.4722 -0.6299 -0.4981 2.0101 2.0630 2.3858 2.3901 5.2787 5.3297 5.4282 5.5156 5.6418 5.7404 6.2148 6.2572 6.5094 6.5925 7.1962 7.2596 7.6872 7.7339 9.6734 9.6760 10.3817 10.4076 10.9471 11.0109 11.5324 11.5614 11.6883 11.7033 11.7493 11.7870 k = 0.3991 0.4730 0.1913 ( 2858 PWs) bands (ev): -17.7175 -17.7175 -4.5992 -4.5576 -3.0715 -2.9272 -2.5084 -2.4790 -0.6210 -0.4830 1.9656 2.0164 2.4099 2.4208 5.2781 5.3280 5.4365 5.5265 5.6492 5.7501 6.1904 6.2393 6.4792 6.5600 7.1967 7.2591 7.7225 7.7638 9.5439 9.5445 10.4606 10.4820 10.9178 10.9783 11.4955 11.5215 11.6584 11.7107 11.7217 11.7323 k = 0.3919 0.4846 0.2049 ( 2854 PWs) bands (ev): -17.7169 -17.7168 -4.5996 -4.5566 -3.0694 -2.9167 -2.5198 -2.4854 -0.6108 -0.4672 1.9135 1.9633 2.4399 2.4562 5.2782 5.3269 5.4460 5.5384 5.6576 5.7602 6.1661 6.2202 6.4507 6.5309 7.1989 7.2599 7.7580 7.7945 9.4149 9.4155 10.5051 10.5123 10.9169 10.9609 11.4315 11.4405 11.6327 11.6896 11.7426 11.7457 k = 0.3847 0.4962 0.2186 ( 2870 PWs) bands (ev): -17.7162 -17.7162 -4.5999 -4.5558 -3.0669 -2.9064 -2.5307 -2.4913 -0.5993 -0.4507 1.8552 1.9051 2.4741 2.4947 5.2791 5.3264 5.4567 5.5508 5.6668 5.7708 6.1422 6.1998 6.4234 6.5051 7.2029 7.2623 7.7940 7.8261 9.2875 9.2886 10.4911 10.5052 10.9461 10.9634 11.3459 11.3533 11.6186 11.6726 11.7831 11.7879 k = 0.3775 0.5078 0.2323 ( 2866 PWs) bands (ev): -17.7156 -17.7156 -4.6002 -4.5553 -3.0638 -2.8965 -2.5411 -2.4967 -0.5864 -0.4334 1.7919 1.8428 2.5115 2.5357 5.2808 5.3264 5.4686 5.5640 5.6769 5.7820 6.1193 6.1787 6.3972 6.4825 7.2091 7.2664 7.8305 7.8585 9.1625 9.1635 10.4338 10.4662 10.9754 10.9841 11.2461 11.2682 11.6263 11.6811 11.8306 11.8357 k = 0.3703 0.5194 0.2459 ( 2866 PWs) bands (ev): -17.7149 -17.7149 -4.6004 -4.5550 -3.0604 -2.8872 -2.5505 -2.5014 -0.5722 -0.4153 1.7245 1.7771 2.5514 2.5784 5.2832 5.3270 5.4818 5.5775 5.6876 5.7938 6.0974 6.1568 6.3717 6.4631 7.2176 7.2725 7.8674 7.8917 9.0400 9.0404 10.3567 10.4013 10.9802 11.0110 11.1440 11.1817 11.6595 11.7146 11.8816 11.8866 k = 0.3631 0.5310 0.2596 ( 2858 PWs) bands (ev): -17.7143 -17.7143 -4.6005 -4.5551 -3.0565 -2.8786 -2.5589 -2.5054 -0.5567 -0.3964 1.6537 1.7085 2.5932 2.6224 5.2863 5.3279 5.4964 5.5913 5.6987 5.8064 6.0767 6.1344 6.3472 6.4467 7.2285 7.2805 7.9048 7.9255 8.9195 8.9205 10.2691 10.3215 10.9646 11.0191 11.0418 11.1016 11.7150 11.7678 11.9347 11.9394 k = 0.3559 0.5426 0.2733 ( 2862 PWs) bands (ev): -17.7137 -17.7136 -4.6006 -4.5553 -3.0521 -2.8710 -2.5660 -2.5087 -0.5399 -0.3766 1.5802 1.6376 2.6362 2.6673 5.2900 5.3292 5.5123 5.6052 5.7099 5.8199 6.0571 6.1119 6.3236 6.4331 7.2418 7.2907 7.9426 7.9597 8.8012 8.8043 10.1754 10.2328 10.9165 10.9363 11.0148 11.0418 11.7847 11.8322 11.9891 11.9930 k = 0.3486 0.5542 0.2869 ( 2858 PWs) bands (ev): -17.7131 -17.7130 -4.6007 -4.5559 -3.0474 -2.8645 -2.5716 -2.5113 -0.5218 -0.3560 1.5046 1.5649 2.6801 2.7127 5.2942 5.3307 5.5297 5.6190 5.7210 5.8343 6.0384 6.0896 6.3012 6.4223 7.2577 7.3032 7.9806 7.9938 8.6856 8.6920 10.0781 10.1388 10.8326 10.8385 10.9992 11.0040 11.8603 11.9007 12.0439 12.0467 k = 0.3414 0.5658 0.3006 ( 2866 PWs) bands (ev): -17.7125 -17.7124 -4.6006 -4.5566 -3.0423 -2.8592 -2.5755 -2.5132 -0.5024 -0.3346 1.4274 1.4910 2.7243 2.7583 5.2989 5.3324 5.5485 5.6325 5.7314 5.8498 6.0204 6.0682 6.2802 6.4139 7.2762 7.3180 8.0184 8.0268 8.5734 8.5849 9.9789 10.0417 10.7291 10.7475 10.9751 10.9786 11.9360 11.9686 12.0985 12.0999 k = 0.3342 0.5774 0.3143 ( 2870 PWs) bands (ev): -17.7119 -17.7119 -4.6004 -4.5575 -3.0368 -2.8553 -2.5777 -2.5144 -0.4819 -0.3124 1.3492 1.4163 2.7687 2.8038 5.3039 5.3343 5.5687 5.6454 5.7404 5.8664 6.0031 6.0485 6.2612 6.4078 7.2973 7.3352 8.0553 8.0565 8.4656 8.4851 9.8787 9.9429 10.6263 10.6522 10.9492 10.9563 12.0091 12.0342 12.1521 12.1523 k = 0.3270 0.5890 0.3279 ( 2864 PWs) bands (ev): -17.7114 -17.7113 -4.6001 -4.5586 -3.0309 -2.8528 -2.5781 -2.5149 -0.4604 -0.2896 1.2706 1.3413 2.8126 2.8487 5.3092 5.3364 5.5904 5.6575 5.7472 5.8841 5.9866 6.0313 6.2444 6.4039 7.3209 7.3549 8.0780 8.0886 8.3648 8.3980 9.7784 9.8434 10.5243 10.5555 10.9256 10.9342 12.0789 12.0974 12.2028 12.2042 k = 0.3198 0.6006 0.3416 ( 2868 PWs) bands (ev): -17.7109 -17.7108 -4.5997 -4.5598 -3.0246 -2.8516 -2.5768 -2.5148 -0.4381 -0.2663 1.1922 1.2668 2.8558 2.8928 5.3147 5.3388 5.6134 5.6685 5.7509 5.9019 5.9717 6.0178 6.2300 6.4019 7.3472 7.3770 8.0794 8.1085 8.2807 8.3352 9.6787 9.7439 10.4234 10.4587 10.9043 10.9136 12.1456 12.1582 12.2515 12.2537 k = 0.3126 0.6123 0.3552 ( 2864 PWs) bands (ev): -17.7104 -17.7104 -4.5991 -4.5611 -3.0180 -2.8517 -2.5740 -2.5141 -0.4151 -0.2429 1.1146 1.1932 2.8979 2.9357 5.3204 5.3413 5.6377 5.6780 5.7507 5.9165 5.9622 6.0091 6.2183 6.4016 7.3759 7.4015 8.0461 8.0839 8.2448 8.3115 9.5800 9.6452 10.3239 10.3624 10.8856 10.8953 12.2098 12.2166 12.2984 12.3000 k = 0.3054 0.6239 0.3689 ( 2858 PWs) bands (ev): -17.7100 -17.7100 -4.5982 -4.5624 -3.0111 -2.8528 -2.5698 -2.5129 -0.3920 -0.2196 1.0388 1.1212 2.9384 2.9770 5.3260 5.3441 5.6632 5.6852 5.7459 5.9187 5.9680 6.0060 6.2092 6.4030 7.4071 7.4285 7.9833 8.0113 8.2604 8.3217 9.4828 9.5476 10.2259 10.2671 10.8699 10.8799 12.2718 12.2721 12.3427 12.3441 k = 0.2982 0.6355 0.3826 ( 2866 PWs) bands (ev): -17.7096 -17.7096 -4.5972 -4.5637 -3.0038 -2.8548 -2.5646 -2.5114 -0.3691 -0.1973 0.9656 1.0517 2.9770 3.0164 5.3317 5.3468 5.6890 5.6895 5.7374 5.9106 5.9877 6.0085 6.2027 6.4057 7.4406 7.4578 7.9079 7.9256 8.2925 8.3486 9.3877 9.4517 10.1296 10.1732 10.8574 10.8677 12.3221 12.3325 12.3817 12.3906 k = 0.2982 0.6355 0.3826 ( 2866 PWs) bands (ev): -17.7096 -17.7096 -4.5972 -4.5637 -3.0038 -2.8548 -2.5646 -2.5114 -0.3691 -0.1973 0.9656 1.0517 2.9770 3.0164 5.3317 5.3468 5.6890 5.6895 5.7374 5.9106 5.9877 6.0085 6.2027 6.4057 7.4406 7.4578 7.9079 7.9256 8.2925 8.3486 9.3877 9.4517 10.1296 10.1732 10.8574 10.8677 12.3221 12.3325 12.3817 12.3906 k = 0.2807 0.6309 0.3879 ( 2863 PWs) bands (ev): -17.7095 -17.7095 -4.5967 -4.5642 -3.0006 -2.8559 -2.5619 -2.5105 -0.3608 -0.1899 0.9379 1.0251 2.9921 3.0316 5.3341 5.3480 5.6899 5.6982 5.7346 5.9069 5.9971 6.0104 6.2020 6.4079 7.4552 7.4710 7.8729 7.8866 8.3078 8.3623 9.3562 9.4193 10.0923 10.1365 10.8536 10.8640 12.3215 12.3339 12.3824 12.3891 k = 0.2631 0.6263 0.3933 ( 2863 PWs) bands (ev): -17.7094 -17.7094 -4.5960 -4.5647 -2.9970 -2.8573 -2.5584 -2.5092 -0.3537 -0.1848 0.9114 0.9990 3.0077 3.0468 5.3367 5.3493 5.6894 5.7039 5.7354 5.9033 6.0069 6.0122 6.2040 6.4117 7.4716 7.4862 7.8296 7.8385 8.3260 8.3788 9.3356 9.3967 10.0555 10.1000 10.8508 10.8613 12.2872 12.2975 12.3548 12.3582 k = 0.2456 0.6218 0.3987 ( 2867 PWs) bands (ev): -17.7093 -17.7093 -4.5952 -4.5653 -2.9929 -2.8592 -2.5542 -2.5076 -0.3476 -0.1819 0.8864 0.9735 3.0235 3.0620 5.3395 5.3506 5.6882 5.7046 5.7414 5.8995 6.0138 6.0173 6.2085 6.4171 7.4893 7.5031 7.7791 7.7824 8.3469 8.3979 9.3250 9.3831 10.0195 10.0641 10.8493 10.8598 12.2271 12.2355 12.3038 12.3168 k = 0.2280 0.6172 0.4041 ( 2866 PWs) bands (ev): -17.7092 -17.7092 -4.5943 -4.5658 -2.9885 -2.8615 -2.5493 -2.5056 -0.3425 -0.1814 0.8631 0.9488 3.0394 3.0768 5.3424 5.3520 5.6867 5.7021 5.7512 5.8955 6.0153 6.0283 6.2152 6.4238 7.5073 7.5209 7.7204 7.7232 8.3703 8.4194 9.3231 9.3776 9.9849 10.0291 10.8495 10.8598 12.1496 12.1582 12.2473 12.2658 k = 0.2105 0.6126 0.4094 ( 2866 PWs) bands (ev): -17.7091 -17.7091 -4.5933 -4.5664 -2.9838 -2.8642 -2.5439 -2.5034 -0.3381 -0.1829 0.8417 0.9252 3.0552 3.0912 5.3451 5.3532 5.6850 5.6982 5.7625 5.8912 6.0171 6.0402 6.2238 6.4317 7.5237 7.5379 7.6556 7.6651 8.3958 8.4427 9.3284 9.3789 9.9517 9.9954 10.8514 10.8615 12.0627 12.0725 12.1895 12.2106 k = 0.1929 0.6081 0.4148 ( 2867 PWs) bands (ev): -17.7090 -17.7090 -4.5922 -4.5670 -2.9788 -2.8673 -2.5381 -2.5010 -0.3344 -0.1865 0.8224 0.9027 3.0706 3.1048 5.3476 5.3544 5.6831 5.6941 5.7744 5.8866 6.0193 6.0528 6.2345 6.4407 7.5296 7.5418 7.6012 7.6150 8.4227 8.4675 9.3395 9.3855 9.9203 9.9630 10.8553 10.8652 11.9715 11.9827 12.1328 12.1547 k = 0.1754 0.6035 0.4202 ( 2868 PWs) bands (ev): -17.7090 -17.7089 -4.5910 -4.5677 -2.9735 -2.8707 -2.5319 -2.4984 -0.3312 -0.1919 0.8054 0.8816 3.0856 3.1177 5.3499 5.3554 5.6814 5.6901 5.7861 5.8818 6.0222 6.0659 6.2471 6.4506 7.4938 7.4986 7.5974 7.6001 8.4507 8.4931 9.3549 9.3962 9.8910 9.9324 10.8613 10.8709 11.8796 11.8917 12.0784 12.1001 k = 0.1579 0.5989 0.4256 ( 2870 PWs) bands (ev): -17.7089 -17.7089 -4.5898 -4.5685 -2.9681 -2.8744 -2.5257 -2.4958 -0.3283 -0.1989 0.7906 0.8618 3.0999 3.1296 5.3519 5.3563 5.6797 5.6864 5.7972 5.8770 6.0263 6.0790 6.2618 6.4611 7.4247 7.4400 7.6122 7.6143 8.4792 8.5188 9.3732 9.4097 9.8639 9.9036 10.8697 10.8788 11.7889 11.8016 12.0274 12.0483 k = 0.1403 0.5944 0.4309 ( 2868 PWs) bands (ev): -17.7089 -17.7088 -4.5886 -4.5693 -2.9626 -2.8785 -2.5195 -2.4932 -0.3256 -0.2072 0.7782 0.8436 3.1133 3.1405 5.3536 5.3570 5.6782 5.6831 5.8075 5.8722 6.0318 6.0915 6.2791 6.4721 7.3539 7.3757 7.6300 7.6335 8.5075 8.5441 9.3931 9.4249 9.8394 9.8770 10.8805 10.8891 11.7011 11.7139 11.9805 12.0001 k = 0.1228 0.5898 0.4363 ( 2866 PWs) bands (ev): -17.7088 -17.7088 -4.5873 -4.5702 -2.9570 -2.8827 -2.5134 -2.4908 -0.3227 -0.2166 0.7681 0.8269 3.1258 3.1501 5.3550 5.3575 5.6769 5.6802 5.8164 5.8676 6.0388 6.1027 6.2992 6.4833 7.2847 7.3117 7.6486 7.6525 8.5350 8.5682 9.4136 9.4405 9.8177 9.8528 10.8938 10.9017 11.6174 11.6298 11.9384 11.9562 k = 0.1052 0.5853 0.4417 ( 2864 PWs) bands (ev): -17.7088 -17.7088 -4.5859 -4.5711 -2.9513 -2.8872 -2.5076 -2.4885 -0.3195 -0.2267 0.7602 0.8118 3.1372 3.1583 5.3561 5.3580 5.6757 5.6778 5.8239 5.8633 6.0475 6.1119 6.3223 6.4940 7.2191 7.2500 7.6664 7.6702 8.5611 8.5905 9.4335 9.4556 9.7991 9.8312 10.9095 10.9167 11.5388 11.5505 11.9013 11.9172 k = 0.0877 0.5807 0.4471 ( 2866 PWs) bands (ev): -17.7087 -17.7087 -4.5846 -4.5722 -2.9457 -2.8919 -2.5023 -2.4866 -0.3159 -0.2372 0.7545 0.7983 3.1473 3.1652 5.3570 5.3583 5.6746 5.6758 5.8299 5.8594 6.0575 6.1186 6.3482 6.5036 7.1591 7.1922 7.6826 7.6861 8.5851 8.6103 9.4519 9.4695 9.7838 9.8122 10.9276 10.9338 11.4664 11.4769 11.8698 11.8834 k = 0.0702 0.5761 0.4524 ( 2866 PWs) bands (ev): -17.7087 -17.7087 -4.5833 -4.5732 -2.9400 -2.8968 -2.4976 -2.4852 -0.3117 -0.2479 0.7508 0.7864 3.1560 3.1705 5.3577 5.3586 5.6736 5.6742 5.8346 5.8558 6.0685 6.1224 6.3765 6.5109 7.1065 7.1397 7.6967 7.6996 8.6063 8.6270 9.4681 9.4815 9.7720 9.7960 10.9476 10.9527 11.4013 11.4103 11.8439 11.8551 k = 0.0526 0.5716 0.4578 ( 2864 PWs) bands (ev): -17.7087 -17.7087 -4.5819 -4.5743 -2.9343 -2.9018 -2.4934 -2.4843 -0.3067 -0.2583 0.7491 0.7761 3.1634 3.1744 5.3581 5.3587 5.6729 5.6731 5.8382 5.8527 6.0799 6.1234 6.4062 6.5143 7.0639 7.0941 7.7082 7.7105 8.6241 8.6400 9.4815 9.4909 9.7638 9.7827 10.9687 10.9726 11.3450 11.3522 11.8240 11.8325 k = 0.0351 0.5670 0.4632 ( 2864 PWs) bands (ev): -17.7087 -17.7087 -4.5806 -4.5755 -2.9287 -2.9070 -2.4900 -2.4840 -0.3008 -0.2683 0.7493 0.7674 3.1692 3.1766 5.3585 5.3588 5.6723 5.6724 5.8411 5.8500 6.0910 6.1215 6.4356 6.5120 7.0335 7.0570 7.7168 7.7184 8.6381 8.6488 9.4916 9.4976 9.7591 9.7722 10.9890 10.9915 11.2999 11.3049 11.8101 11.8158 k = 0.0175 0.5624 0.4686 ( 2863 PWs) bands (ev): -17.7087 -17.7087 -4.5793 -4.5767 -2.9231 -2.9123 -2.4874 -2.4843 -0.2940 -0.2777 0.7513 0.7604 3.1735 3.1772 5.3587 5.3589 5.6720 5.6720 5.8434 5.8477 6.1013 6.1169 6.4630 6.5027 7.0176 7.0306 7.7222 7.7230 8.6478 8.6532 9.4982 9.5011 9.7577 9.7645 11.0048 11.0060 11.2698 11.2724 11.8023 11.8052 k = 0.0000 0.5579 0.4739 ( 2866 PWs) bands (ev): -17.7087 -17.7087 -4.5780 -4.5780 -2.9177 -2.9177 -2.4855 -2.4855 -0.2863 -0.2863 0.7550 0.7550 3.1761 3.1761 5.3588 5.3588 5.6719 5.6719 5.8455 5.8455 6.1100 6.1100 6.4860 6.4860 7.0168 7.0168 7.7243 7.7243 8.6528 8.6528 9.5013 9.5013 9.7596 9.7596 11.0113 11.0113 11.2598 11.2598 11.8007 11.8007 k = 0.0000 0.5579 0.4739 ( 2866 PWs) bands (ev): -17.7087 -17.7087 -4.5780 -4.5780 -2.9177 -2.9177 -2.4855 -2.4855 -0.2863 -0.2863 0.7550 0.7550 3.1761 3.1761 5.3588 5.3588 5.6719 5.6719 5.8455 5.8455 6.1100 6.1100 6.4860 6.4860 7.0168 7.0168 7.7243 7.7243 8.6528 8.6528 9.5013 9.5013 9.7596 9.7596 11.0113 11.0113 11.2598 11.2598 11.8007 11.8007 k = 0.0071 0.5464 0.4875 ( 2862 PWs) bands (ev): -17.7086 -17.7086 -4.5786 -4.5774 -2.9179 -2.9167 -2.4881 -2.4839 -0.2878 -0.2827 0.7523 0.7589 3.1715 3.1741 5.3493 5.3678 5.6683 5.6740 5.8271 5.8623 6.0953 6.1254 6.4831 6.4905 7.0129 7.0179 7.7182 7.7260 8.6531 8.6618 9.4641 9.5094 9.7423 9.7875 11.0197 11.0240 11.2581 11.2613 11.8065 11.8145 k = 0.0143 0.5349 0.5010 ( 2864 PWs) bands (ev): -17.7086 -17.7086 -4.5791 -4.5767 -2.9176 -2.9150 -2.4919 -2.4834 -0.2871 -0.2769 0.7507 0.7639 3.1602 3.1654 5.3394 5.3763 5.6631 5.6748 5.8081 5.8769 6.0819 6.1409 6.4817 6.4964 7.0064 7.0161 7.7080 7.7234 8.6616 8.6792 9.4099 9.4831 9.7419 9.8150 11.0483 11.0572 11.2576 11.2630 11.8316 11.8468 k = 0.0214 0.5233 0.5146 ( 2866 PWs) bands (ev): -17.7084 -17.7084 -4.5797 -4.5761 -2.9165 -2.9127 -2.4966 -2.4839 -0.2842 -0.2690 0.7503 0.7700 3.1424 3.1501 5.3292 5.3840 5.6560 5.6743 5.7893 5.8885 6.0707 6.1562 6.4818 6.5035 6.9974 7.0114 7.6948 7.7167 8.6750 8.7023 9.3479 9.4330 9.7517 9.8370 11.0946 11.1085 11.2610 11.2666 11.8743 11.8953 k = 0.0286 0.5118 0.5281 ( 2858 PWs) bands (ev): -17.7082 -17.7082 -4.5802 -4.5754 -2.9147 -2.9096 -2.5023 -2.4856 -0.2791 -0.2590 0.7511 0.7772 3.1183 3.1281 5.3186 5.3910 5.6464 5.6726 5.7719 5.8965 6.0627 6.1712 6.4834 6.5116 6.9863 7.0041 7.6793 7.7070 8.6882 8.7266 9.2852 9.3729 9.7644 9.8532 11.1518 11.1719 11.2745 11.2774 11.9321 11.9575 k = 0.0357 0.5003 0.5416 ( 2860 PWs) bands (ev): -17.7080 -17.7080 -4.5807 -4.5748 -2.9123 -2.9060 -2.5089 -2.4882 -0.2717 -0.2470 0.7532 0.7854 3.0879 3.0997 5.3077 5.3967 5.6339 5.6695 5.7567 5.9006 6.0587 6.1859 6.4861 6.5204 6.9734 6.9945 7.6626 7.6949 8.6944 8.7452 9.2281 9.3119 9.7790 9.8670 11.2024 11.2268 11.3119 11.3163 12.0024 12.0308 k = 0.0429 0.4888 0.5552 ( 2860 PWs) bands (ev): -17.7077 -17.7077 -4.5811 -4.5741 -2.9093 -2.9017 -2.5164 -2.4919 -0.2622 -0.2330 0.7565 0.7945 3.0515 3.0649 5.2964 5.4010 5.6185 5.6655 5.7445 5.9011 6.0590 6.2003 6.4898 6.5297 6.9591 6.9831 7.6455 7.6814 8.6865 8.7504 9.1817 9.2558 9.7991 9.8837 11.2320 11.2534 11.3883 11.3981 12.0830 12.1132 k = 0.0500 0.4773 0.5687 ( 2866 PWs) bands (ev): -17.7073 -17.7073 -4.5815 -4.5735 -2.9056 -2.8969 -2.5245 -2.4965 -0.2505 -0.2171 0.7610 0.8046 3.0094 3.0240 5.2845 5.4031 5.6007 5.6606 5.7349 5.8987 6.0633 6.2146 6.4943 6.5393 6.9437 6.9702 7.6285 7.6673 8.6599 8.7356 9.1472 9.2070 9.8302 9.9097 11.2519 11.2704 11.4889 11.5023 12.1720 12.2029 k = 0.0571 0.4658 0.5823 ( 2866 PWs) bands (ev): -17.7070 -17.7070 -4.5819 -4.5729 -2.9013 -2.8915 -2.5333 -2.5019 -0.2366 -0.1993 0.7667 0.8157 2.9618 2.9773 5.2720 5.4024 5.5817 5.6555 5.7277 5.8948 6.0709 6.2289 6.4994 6.5491 6.9276 6.9565 7.6121 7.6532 8.6150 8.6999 9.1202 9.1640 9.8773 9.9508 11.2710 11.2876 11.6016 11.6170 12.2678 12.2985 k = 0.0643 0.4543 0.5958 ( 2868 PWs) bands (ev): -17.7065 -17.7065 -4.5823 -4.5724 -2.8965 -2.8856 -2.5426 -2.5081 -0.2206 -0.1797 0.7737 0.8276 2.9091 2.9251 5.2586 5.3979 5.5626 5.6506 5.7224 5.8903 6.0810 6.2432 6.5049 6.5587 6.9110 6.9423 7.5966 7.6394 8.5562 8.6473 9.0923 9.1230 9.9434 10.0110 11.2918 11.3073 11.7214 11.7377 12.3693 12.3988 k = 0.0714 0.4428 0.6093 ( 2866 PWs) bands (ev): -17.7061 -17.7061 -4.5827 -4.5719 -2.8912 -2.8792 -2.5523 -2.5150 -0.2025 -0.1583 0.7819 0.8403 2.8517 2.8679 5.2439 5.3885 5.5449 5.6465 5.7185 5.8861 6.0932 6.2577 6.5107 6.5683 6.8942 6.9282 7.5822 7.6264 8.4885 8.5836 9.0564 9.0814 10.0285 10.0910 11.3148 11.3298 11.8451 11.8619 12.4751 12.5024 k = 0.0786 0.4313 0.6229 ( 2864 PWs) bands (ev): -17.7055 -17.7055 -4.5831 -4.5715 -2.8853 -2.8723 -2.5623 -2.5225 -0.1823 -0.1352 0.7912 0.8537 2.7900 2.8059 5.2276 5.3734 5.5295 5.6437 5.7160 5.8826 6.1069 6.2724 6.5168 6.5777 6.8777 6.9146 7.5690 7.6145 8.4161 8.5136 9.0104 9.0372 10.1312 10.1894 11.3400 11.3550 11.9702 11.9875 12.5837 12.6078 k = 0.0857 0.4198 0.6364 ( 2862 PWs) bands (ev): -17.7050 -17.7050 -4.5834 -4.5711 -2.8791 -2.8652 -2.5726 -2.5304 -0.1600 -0.1104 0.8018 0.8679 2.7244 2.7397 5.2092 5.3520 5.5170 5.6424 5.7148 5.8800 6.1219 6.2874 6.5231 6.5868 6.8615 6.9016 7.5570 7.6037 8.3418 8.4406 8.9567 8.9883 10.2486 10.3035 11.3671 11.3825 12.0946 12.1128 12.6920 12.7117 k = 0.0929 0.4083 0.6500 ( 2860 PWs) bands (ev): -17.7044 -17.7044 -4.5838 -4.5709 -2.8725 -2.8577 -2.5828 -2.5388 -0.1357 -0.0840 0.8134 0.8827 2.6553 2.6698 5.1883 5.3250 5.5074 5.6427 5.7153 5.8786 6.1378 6.3025 6.5297 6.5958 6.8460 6.8897 7.5464 7.5943 8.2675 8.3667 8.8977 8.9344 10.3783 10.4306 11.3956 11.4119 12.2168 12.2364 12.7919 12.8075 k = 0.1000 0.3968 0.6635 ( 2864 PWs) bands (ev): -17.7039 -17.7039 -4.5842 -4.5707 -2.8656 -2.8499 -2.5931 -2.5475 -0.1094 -0.0560 0.8261 0.8981 2.5833 2.5967 5.1645 5.2928 5.5006 5.6440 5.7177 5.8782 6.1545 6.3176 6.5368 6.6045 6.8314 6.8788 7.5370 7.5864 8.1942 8.2933 8.8352 8.8764 10.5179 10.5680 11.4248 11.4425 12.3352 12.3566 12.8602 12.8813 k = 0.1071 0.3853 0.6770 ( 2866 PWs) bands (ev): -17.7033 -17.7033 -4.5845 -4.5707 -2.8584 -2.8421 -2.6032 -2.5563 -0.0812 -0.0264 0.8397 0.9140 2.5087 2.5207 5.1377 5.2565 5.4962 5.6462 5.7224 5.8789 6.1718 6.3326 6.5443 6.6131 6.8178 6.8691 7.5290 7.5799 8.1229 8.2214 8.7702 8.8152 10.6653 10.7136 11.4541 11.4734 12.4486 12.4713 12.8770 12.9055 k = 0.1143 0.3738 0.6906 ( 2866 PWs) bands (ev): -17.7026 -17.7026 -4.5849 -4.5708 -2.8510 -2.8341 -2.6130 -2.5653 -0.0511 0.0046 0.8544 0.9303 2.4320 2.4425 5.1079 5.2166 5.4943 5.6485 5.7294 5.8805 6.1894 6.3473 6.5527 6.6217 6.8052 6.8607 7.5222 7.5750 8.0541 8.1517 8.7039 8.7520 10.8187 10.8655 11.4822 11.5035 12.5553 12.5773 12.8602 12.8867 k = 0.1214 0.3623 0.7041 ( 2862 PWs) bands (ev): -17.7020 -17.7020 -4.5853 -4.5710 -2.8436 -2.8262 -2.6224 -2.5742 -0.0191 0.0372 0.8698 0.9470 2.3537 2.3625 5.0751 5.1740 5.4948 5.6509 5.7390 5.8831 6.2071 6.3613 6.5619 6.6302 6.7937 6.8536 7.5167 7.5715 7.9883 8.0845 8.6369 8.6876 10.9768 11.0222 11.5081 11.5318 12.6503 12.6651 12.8386 12.8635 k = 0.1286 0.3508 0.7177 ( 2864 PWs) bands (ev): -17.7014 -17.7014 -4.5857 -4.5713 -2.8361 -2.8184 -2.6313 -2.5831 0.0148 0.0712 0.8859 0.9639 2.2741 2.2810 5.0399 5.1290 5.4973 5.6530 5.7507 5.8864 6.2248 6.3742 6.5720 6.6388 6.7832 6.8476 7.5123 7.5696 7.9259 8.0205 8.5698 8.6227 11.1379 11.1818 11.5305 11.5570 12.7058 12.7150 12.8425 12.8814 k = 0.1357 0.3393 0.7312 ( 2864 PWs) bands (ev): -17.7008 -17.7008 -4.5861 -4.5718 -2.8287 -2.8108 -2.6395 -2.5917 0.0505 0.1066 0.9027 0.9809 2.1937 2.1985 5.0025 5.0825 5.5020 5.6550 5.7644 5.8905 6.2422 6.3859 6.5832 6.6477 6.7736 6.8428 7.5090 7.5689 7.8672 7.9598 8.5031 8.5578 11.3003 11.3422 11.5482 11.5787 12.7044 12.7170 12.9028 12.9494 k = 0.1429 0.3278 0.7447 ( 2864 PWs) bands (ev): -17.7002 -17.7002 -4.5865 -4.5723 -2.8214 -2.8036 -2.6471 -2.6000 0.0879 0.1434 0.9200 0.9979 2.1129 2.1155 4.9636 5.0349 5.5084 5.6569 5.7796 5.8954 6.2593 6.3960 6.5950 6.6569 6.7647 6.8390 7.5067 7.5696 7.8126 7.9030 8.4372 8.4934 11.4589 11.4960 11.5625 11.6028 12.6922 12.7007 12.9862 13.0331 k = 0.1500 0.3163 0.7583 ( 2858 PWs) bands (ev): -17.6995 -17.6995 -4.5868 -4.5730 -2.8144 -2.7969 -2.6537 -2.6079 0.1271 0.1816 0.9375 1.0148 2.0320 2.0322 4.9237 4.9869 5.5164 5.6588 5.7959 5.9008 6.2759 6.4046 6.6071 6.6666 6.7565 6.8361 7.5053 7.5714 7.7623 7.8503 8.3725 8.4298 11.5500 11.5679 11.6449 11.6923 12.6850 12.6896 13.0725 13.1186 k = 0.1571 0.3048 0.7718 ( 2858 PWs) bands (ev): -17.6990 -17.6990 -4.5872 -4.5737 -2.8077 -2.7908 -2.6594 -2.6154 0.1680 0.2211 0.9553 1.0315 1.9491 1.9513 4.8834 4.9389 5.5258 5.6606 5.8130 5.9069 6.2918 6.4115 6.6190 6.6770 6.7488 6.8338 7.5047 7.5743 7.7167 7.8023 8.3092 8.3672 11.5513 11.5740 11.8007 11.8445 12.6858 12.6908 13.1575 13.2024 k = 0.1643 0.2933 0.7854 ( 2854 PWs) bands (ev): -17.6984 -17.6984 -4.5875 -4.5746 -2.8014 -2.7855 -2.6640 -2.6223 0.2105 0.2619 0.9730 1.0478 1.8663 1.8712 4.8433 4.8917 5.5362 5.6624 5.8306 5.9135 6.3070 6.4169 6.6299 6.6880 6.7416 6.8318 7.5047 7.5779 7.6761 7.7592 8.2476 8.3060 11.5402 11.5645 11.9590 12.0007 12.6963 12.7044 13.2404 13.2837 k = 0.1714 0.2818 0.7989 ( 2848 PWs) bands (ev): -17.6979 -17.6979 -4.5878 -4.5755 -2.7956 -2.7810 -2.6675 -2.6286 0.2546 0.3040 0.9904 1.0635 1.7844 1.7920 4.8039 4.8458 5.5474 5.6640 5.8482 5.9206 6.3213 6.4209 6.6396 6.6995 6.7348 6.8299 7.5054 7.5822 7.6409 7.7217 8.1879 8.2463 11.5222 11.5464 12.1137 12.1535 12.7172 12.7285 13.3211 13.3622 k = 0.1786 0.2703 0.8124 ( 2846 PWs) bands (ev): -17.6973 -17.6973 -4.5881 -4.5765 -2.7904 -2.7774 -2.6698 -2.6343 0.3002 0.3472 1.0075 1.0785 1.7035 1.7140 4.7658 4.8018 5.5592 5.6656 5.8658 5.9281 6.3346 6.4238 6.6477 6.7109 6.7287 6.8277 7.5067 7.5867 7.6116 7.6899 8.1304 8.1883 11.4994 11.5225 12.2626 12.3004 12.7473 12.7613 13.3995 13.4380 k = 0.1857 0.2588 0.8260 ( 2844 PWs) bands (ev): -17.6969 -17.6969 -4.5882 -4.5775 -2.7858 -2.7746 -2.6711 -2.6393 0.3472 0.3915 1.0239 1.0926 1.6240 1.6377 4.7296 4.7600 5.5713 5.6670 5.8827 5.9360 6.3468 6.4256 6.6545 6.7185 6.7263 6.8248 7.5086 7.5862 7.5932 7.6642 8.0754 8.1322 11.4735 11.4948 12.4037 12.4394 12.7844 12.8006 13.4757 13.5110 k = 0.1929 0.2473 0.8395 ( 2844 PWs) bands (ev): -17.6964 -17.6964 -4.5884 -4.5786 -2.7819 -2.7727 -2.6715 -2.6435 0.3954 0.4367 1.0393 1.1057 1.5463 1.5633 4.6957 4.7212 5.5834 5.6681 5.8989 5.9441 6.3578 6.4266 6.6600 6.7153 6.7344 6.8209 7.5110 7.5700 7.5963 7.6449 8.0229 8.0781 11.4462 11.4654 12.5352 12.5684 12.8262 12.8441 13.5493 13.5809 k = 0.2000 0.2358 0.8531 ( 2840 PWs) bands (ev): -17.6960 -17.6960 -4.5884 -4.5797 -2.7787 -2.7715 -2.6710 -2.6471 0.4446 0.4825 1.0537 1.1175 1.4708 1.4913 4.6647 4.6856 5.5954 5.6688 5.9140 5.9522 6.3676 6.4269 6.6645 6.7108 6.7433 6.8159 7.5140 7.5594 7.5991 7.6324 7.9735 8.0263 11.4191 11.4358 12.6553 12.6858 12.8703 12.8898 13.6200 13.6475 k = 0.2071 0.2243 0.8666 ( 2842 PWs) bands (ev): -17.6957 -17.6957 -4.5884 -4.5807 -2.7761 -2.7708 -2.6699 -2.6501 0.4944 0.5284 1.0666 1.1279 1.3981 1.4224 4.6369 4.6538 5.6068 5.6691 5.9279 5.9600 6.3762 6.4265 6.6682 6.7069 6.7511 6.8095 7.5174 7.5551 7.5999 7.6267 7.9274 7.9770 11.3933 11.4076 12.7622 12.7899 12.9145 12.9352 13.6867 13.7098 k = 0.2143 0.2127 0.8802 ( 2836 PWs) bands (ev): -17.6954 -17.6954 -4.5882 -4.5818 -2.7741 -2.7705 -2.6685 -2.6526 0.5442 0.5740 1.0778 1.1366 1.3290 1.3574 4.6128 4.6261 5.6176 5.6689 5.9405 5.9672 6.3838 6.4255 6.6714 6.7038 6.7575 6.8021 7.5216 7.5559 7.6001 7.6264 7.8853 7.9306 11.3701 11.3818 12.8543 12.8796 12.9566 12.9783 13.7481 13.7668 k = 0.2214 0.2012 0.8937 ( 2836 PWs) bands (ev): -17.6952 -17.6952 -4.5880 -4.5828 -2.7727 -2.7704 -2.6669 -2.6546 0.5930 0.6179 1.0870 1.1431 1.2652 1.2976 4.5928 4.6028 5.6274 5.6680 5.9515 5.9732 6.3903 6.4237 6.6746 6.7012 6.7625 6.7942 7.5270 7.5593 7.6026 7.6285 7.8477 7.8874 11.3501 11.3594 12.9306 12.9539 12.9946 13.0170 13.8025 13.8169 k = 0.2286 0.1897 0.9072 ( 2836 PWs) bands (ev): -17.6950 -17.6950 -4.5877 -4.5837 -2.7717 -2.7704 -2.6652 -2.6562 0.6390 0.6584 1.0937 1.1456 1.2102 1.2452 4.5770 4.5842 5.6363 5.6664 5.9609 5.9776 6.3961 6.4213 6.6781 6.6989 6.7663 6.7864 7.5340 7.5620 7.6098 7.6311 7.8159 7.8483 11.3342 11.3411 12.9901 13.0113 13.0275 13.0495 13.8479 13.8582 k = 0.2357 0.1782 0.9208 ( 2842 PWs) bands (ev): -17.6948 -17.6948 -4.5873 -4.5846 -2.7711 -2.7705 -2.6636 -2.6577 0.6791 0.6923 1.0976 1.1353 1.1760 1.2034 4.5659 4.5705 5.6441 5.6640 5.9687 5.9801 6.4013 6.4183 6.6819 6.6964 6.7690 6.7797 7.5420 7.5625 7.6207 7.6336 7.7916 7.8149 11.3228 11.3273 13.0325 13.0458 13.0592 13.0740 13.8824 13.8890 k = 0.2429 0.1667 0.9343 ( 2842 PWs) bands (ev): -17.6947 -17.6947 -4.5868 -4.5854 -2.7707 -2.7706 -2.6620 -2.6591 0.7086 0.7152 1.0984 1.1116 1.1684 1.1767 4.5596 4.5618 5.6507 5.6606 5.9747 5.9805 6.4061 6.4147 6.6860 6.6935 6.7708 6.7749 7.5498 7.5605 7.6313 7.6353 7.7774 7.7896 11.3162 11.3185 13.0578 13.0619 13.0837 13.0892 13.9043 13.9076 k = 0.2500 0.1552 0.9479 ( 2844 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7706 -2.7706 -2.6605 -2.6605 0.7215 0.7215 1.0994 1.0994 1.1677 1.1677 4.5582 4.5582 5.6562 5.6562 5.9786 5.9786 6.4106 6.4106 6.6899 6.6899 6.7723 6.7723 7.5562 7.5562 7.6359 7.6359 7.7763 7.7763 11.3148 11.3148 13.0667 13.0667 13.0933 13.0933 13.9128 13.9128 k = 0.2500 0.1552 0.9479 ( 2844 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7706 -2.7706 -2.6605 -2.6605 0.7215 0.7215 1.0994 1.0994 1.1677 1.1677 4.5582 4.5582 5.6562 5.6562 5.9786 5.9786 6.4106 6.4106 6.6899 6.6899 6.7723 6.7723 7.5562 7.5562 7.6359 7.6359 7.7763 7.7763 11.3148 11.3148 13.0667 13.0667 13.0933 13.0933 13.9128 13.9128 k = 0.2639 0.1639 0.9377 ( 2843 PWs) bands (ev): -17.6947 -17.6947 -4.5865 -4.5857 -2.7707 -2.7706 -2.6613 -2.6596 0.7169 0.7200 1.0949 1.0999 1.1724 1.1733 4.5603 4.5613 5.6520 5.6575 5.9766 5.9800 6.4078 6.4117 6.6873 6.6917 6.7712 6.7744 7.5502 7.5555 7.6367 7.6383 7.7734 7.7813 11.3201 11.3211 13.0540 13.0559 13.1030 13.1044 13.9101 13.9115 k = 0.2778 0.1725 0.9276 ( 2840 PWs) bands (ev): -17.6947 -17.6947 -4.5868 -4.5853 -2.7710 -2.7707 -2.6621 -2.6584 0.7068 0.7119 1.0904 1.1001 1.1834 1.1857 4.5679 4.5697 5.6445 5.6561 5.9737 5.9808 6.4039 6.4106 6.6836 6.6929 6.7701 6.7786 7.5401 7.5492 7.6355 7.6417 7.7734 7.7914 11.3369 11.3385 13.0325 13.0361 13.1203 13.1220 13.9027 13.9052 k = 0.2917 0.1811 0.9174 ( 2842 PWs) bands (ev): -17.6948 -17.6948 -4.5872 -4.5849 -2.7714 -2.7708 -2.6631 -2.6570 0.6916 0.6974 1.0896 1.1026 1.1977 1.2010 4.5809 4.5832 5.6342 5.6521 5.9698 5.9812 6.3990 6.4071 6.6790 6.6931 6.7692 6.7847 7.5287 7.5406 7.6283 7.6397 7.7797 7.8079 11.3644 11.3663 13.0095 13.0147 13.1387 13.1399 13.8895 13.8927 k = 0.3056 0.1897 0.9073 ( 2843 PWs) bands (ev): -17.6948 -17.6948 -4.5876 -4.5843 -2.7720 -2.7709 -2.6642 -2.6553 0.6722 0.6771 1.0935 1.1085 1.2136 1.2178 4.5991 4.6016 5.6211 5.6454 5.9650 5.9811 6.3932 6.4014 6.6737 6.6920 6.7691 6.7924 7.5174 7.5318 7.6149 7.6296 7.7934 7.8300 11.4014 11.4031 12.9860 12.9924 13.1582 13.1583 13.8697 13.8732 k = 0.3194 0.1984 0.8971 ( 2834 PWs) bands (ev): -17.6949 -17.6949 -4.5879 -4.5838 -2.7727 -2.7709 -2.6656 -2.6536 0.6496 0.6523 1.1018 1.1175 1.2302 1.2352 4.6224 4.6248 5.6055 5.6362 5.9593 5.9805 6.3866 6.3935 6.6679 6.6893 6.7702 6.8014 7.5066 7.5238 7.5969 7.6125 7.8131 7.8560 11.4466 11.4477 12.9623 12.9698 13.1776 13.1798 13.8426 13.8461 k = 0.3333 0.2070 0.8869 ( 2836 PWs) bands (ev): -17.6950 -17.6950 -4.5883 -4.5832 -2.7734 -2.7708 -2.6673 -2.6519 0.6240 0.6245 1.1138 1.1293 1.2472 1.2528 4.6504 4.6526 5.5876 5.6245 5.9528 5.9792 6.3791 6.3836 6.6613 6.6848 6.7728 6.8115 7.4961 7.5171 7.5768 7.5908 7.8364 7.8845 11.4981 11.4984 12.9383 12.9468 13.1986 13.2040 13.8079 13.8114 k = 0.3472 0.2156 0.8768 ( 2836 PWs) bands (ev): -17.6951 -17.6951 -4.5887 -4.5826 -2.7741 -2.7706 -2.6693 -2.6502 0.5933 0.5978 1.1288 1.1436 1.2642 1.2704 4.6828 4.6845 5.5677 5.6103 5.9455 5.9774 6.3709 6.3719 6.6543 6.6786 6.7769 6.8225 7.4843 7.5112 7.5576 7.5675 7.8617 7.9144 11.5532 11.5541 12.9140 12.9234 13.2217 13.2313 13.7659 13.7692 k = 0.3611 0.2242 0.8666 ( 2842 PWs) bands (ev): -17.6952 -17.6952 -4.5891 -4.5820 -2.7747 -2.7702 -2.6718 -2.6486 0.5611 0.5701 1.1464 1.1599 1.2810 1.2877 4.7192 4.7204 5.5459 5.5937 5.9374 5.9749 6.3587 6.3620 6.6465 6.6710 6.7825 6.8341 7.4691 7.5044 7.5430 7.5461 7.8882 7.9450 11.6103 11.6126 12.8892 12.8996 13.2469 13.2619 13.7171 13.7201 k = 0.3750 0.2328 0.8565 ( 2846 PWs) bands (ev): -17.6953 -17.6953 -4.5895 -4.5814 -2.7753 -2.7697 -2.6747 -2.6473 0.5280 0.5420 1.1661 1.1780 1.2975 1.3046 4.7592 4.7596 5.5225 5.5749 5.9287 5.9718 6.3441 6.3524 6.6383 6.6622 6.7895 6.8464 7.4489 7.4913 7.5332 7.5356 7.9151 7.9760 11.6676 11.6714 12.8636 12.8750 13.2736 13.2952 13.6625 13.6653 k = 0.3889 0.2415 0.8463 ( 2852 PWs) bands (ev): -17.6955 -17.6955 -4.5899 -4.5807 -2.7757 -2.7688 -2.6782 -2.6463 0.4945 0.5137 1.1876 1.1977 1.3135 1.3209 4.8019 4.8022 5.4978 5.5541 5.9195 5.9682 6.3284 6.3423 6.6296 6.6527 6.7977 6.8590 7.4248 7.4707 7.5311 7.5349 7.9422 8.0069 11.7232 11.7286 12.8369 12.8494 13.3002 13.3293 13.6032 13.6060 k = 0.4028 0.2501 0.8362 ( 2852 PWs) bands (ev): -17.6956 -17.6956 -4.5904 -4.5800 -2.7760 -2.7678 -2.6821 -2.6455 0.4610 0.4855 1.2108 1.2189 1.3288 1.3366 4.8465 4.8476 5.4721 5.5316 5.9098 5.9640 6.3120 6.3316 6.6207 6.6429 6.8070 6.8719 7.3989 7.4475 7.5355 7.5395 7.9693 8.0378 11.7751 11.7822 12.8087 12.8223 13.3239 13.3611 13.5408 13.5440 k = 0.4167 0.2587 0.8260 ( 2854 PWs) bands (ev): -17.6958 -17.6958 -4.5908 -4.5794 -2.7760 -2.7664 -2.6865 -2.6451 0.4278 0.4576 1.2355 1.2415 1.3434 1.3515 4.8928 4.8947 5.4457 5.5078 5.8998 5.9592 6.2950 6.3206 6.6116 6.6332 6.8173 6.8849 7.3725 7.4248 7.5440 7.5484 7.9966 8.0685 11.8216 11.8303 12.7783 12.7933 13.3400 13.3840 13.4774 13.4828 k = 0.4306 0.2673 0.8159 ( 2853 PWs) bands (ev): -17.6960 -17.6960 -4.5912 -4.5787 -2.7759 -2.7648 -2.6914 -2.6451 0.3950 0.4302 1.2617 1.2655 1.3573 1.3655 4.9402 4.9427 5.4191 5.4834 5.8895 5.9540 6.2778 6.3092 6.6026 6.6240 6.8285 6.8976 7.3466 7.4035 7.5557 7.5609 8.0241 8.0992 11.8613 11.8714 12.7451 12.7616 13.3413 13.3800 13.4173 13.4360 k = 0.4444 0.2760 0.8057 ( 2859 PWs) bands (ev): -17.6962 -17.6962 -4.5916 -4.5780 -2.7756 -2.7630 -2.6967 -2.6454 0.3629 0.4032 1.2893 1.2908 1.3703 1.3785 4.9875 4.9903 5.3931 5.4592 5.8790 5.9483 6.2606 6.2975 6.5937 6.6154 6.8406 6.9101 7.3218 7.3842 7.5704 7.5766 8.0519 8.1300 11.8928 11.9041 12.7082 12.7264 13.3148 13.3321 13.3715 13.4174 k = 0.4583 0.2846 0.7956 ( 2856 PWs) bands (ev): -17.6964 -17.6964 -4.5920 -4.5773 -2.7751 -2.7609 -2.7025 -2.6462 0.3314 0.3767 1.3171 1.3181 1.3825 1.3906 5.0335 5.0361 5.3687 5.4366 5.8683 5.9421 6.2440 6.2857 6.5854 6.6079 6.8533 6.9222 7.2982 7.3670 7.5879 7.5952 8.0803 8.1608 11.9149 11.9271 12.6669 12.6870 13.2628 13.2727 13.3383 13.3942 k = 0.4722 0.2932 0.7854 ( 2860 PWs) bands (ev): -17.6966 -17.6966 -4.5924 -4.5765 -2.7744 -2.7586 -2.7084 -2.6472 0.3007 0.3507 1.3444 1.3482 1.3942 1.4018 5.0758 5.0775 5.3479 5.4179 5.8575 5.9354 6.2281 6.2738 6.5777 6.6017 6.8665 6.9338 7.2763 7.3520 7.6081 7.6165 8.1096 8.1920 11.9265 11.9394 12.6204 12.6424 13.2057 13.2142 13.3011 13.3582 k = 0.4861 0.3018 0.7753 ( 2866 PWs) bands (ev): -17.6969 -17.6968 -4.5927 -4.5758 -2.7735 -2.7564 -2.7144 -2.6486 0.2707 0.3252 1.3716 1.3791 1.4060 1.4122 5.1110 5.1113 5.3338 5.4062 5.8467 5.9283 6.2134 6.2620 6.5708 6.5970 6.8800 6.9446 7.2559 7.3389 7.6306 7.6402 8.1398 8.2237 11.9268 11.9402 12.5681 12.5922 13.1505 13.1591 13.2583 13.3134 k = 0.5000 0.3105 0.7651 ( 2862 PWs) bands (ev): -17.6971 -17.6971 -4.5930 -4.5751 -2.7725 -2.7545 -2.7200 -2.6502 0.2414 0.3001 1.3957 1.4092 1.4212 1.4236 5.1335 5.1340 5.3315 5.4054 5.8360 5.9208 6.2003 6.2505 6.5648 6.5940 6.8939 6.9549 7.2374 7.3277 7.6556 7.6661 8.1713 8.2560 11.9155 11.9289 12.5098 12.5358 13.0993 13.1085 13.2138 13.2658 k = 0.5000 0.3105 0.7651 ( 2862 PWs) bands (ev): -17.6971 -17.6971 -4.5930 -4.5751 -2.7725 -2.7545 -2.7200 -2.6502 0.2414 0.3001 1.3957 1.4092 1.4212 1.4236 5.1335 5.1340 5.3315 5.4054 5.8360 5.9208 6.2003 6.2505 6.5648 6.5940 6.8939 6.9549 7.2374 7.3277 7.6556 7.6661 8.1713 8.2560 11.9155 11.9289 12.5098 12.5358 13.0993 13.1085 13.2138 13.2658 k = 0.5000 0.3105 0.7460 ( 2868 PWs) bands (ev): -17.6976 -17.6976 -4.5935 -4.5736 -2.7704 -2.7528 -2.7289 -2.6536 0.1873 0.2534 1.4214 1.4355 1.4705 1.4764 5.1602 5.1607 5.3439 5.4173 5.8157 5.9056 6.1762 6.2274 6.5545 6.5903 6.9214 6.9717 7.2070 7.3132 7.7067 7.7187 8.2334 8.3186 11.8823 11.8956 12.3855 12.4147 13.0127 13.0231 13.1276 13.1733 k = 0.5000 0.3105 0.7269 ( 2860 PWs) bands (ev): -17.6982 -17.6981 -4.5940 -4.5722 -2.7681 -2.7560 -2.7331 -2.6573 0.1341 0.2079 1.4405 1.4543 1.5278 1.5386 5.1803 5.1845 5.3634 5.4316 5.7951 5.8894 6.1502 6.2011 6.5444 6.5878 6.9501 6.9834 7.1845 7.3113 7.7618 7.7750 8.2982 8.3836 11.8479 11.8612 12.2459 12.2771 12.9372 12.9477 13.0356 13.0757 k = 0.5000 0.3105 0.7078 ( 2860 PWs) bands (ev): -17.6988 -17.6987 -4.5944 -4.5707 -2.7658 -2.7655 -2.7311 -2.6613 0.0822 0.1634 1.4600 1.4742 1.5859 1.6013 5.1935 5.2040 5.3896 5.4484 5.7743 5.8723 6.1227 6.1721 6.5345 6.5862 6.9740 6.9874 7.1767 7.3252 7.8205 7.8347 8.3659 8.4511 11.8122 11.8259 12.0950 12.1268 12.8706 12.8798 12.9396 12.9754 k = 0.5000 0.3105 0.6886 ( 2868 PWs) bands (ev): -17.6994 -17.6994 -4.5949 -4.5692 -2.7779 -2.7636 -2.7264 -2.6653 0.0315 0.1203 1.4808 1.4955 1.6438 1.6637 5.2009 5.2189 5.4203 5.4671 5.7536 5.8545 6.0940 6.1407 6.5250 6.5857 6.9832 6.9846 7.1928 7.3561 7.8826 7.8975 8.4364 8.5210 11.7740 11.7900 11.9377 11.9677 12.8103 12.8158 12.8410 12.8755 k = 0.5000 0.3105 0.6695 ( 2864 PWs) bands (ev): -17.7001 -17.7000 -4.5953 -4.5677 -2.7915 -2.7617 -2.7205 -2.6690 -0.0176 0.0784 1.5030 1.5181 1.7010 1.7257 5.2045 5.2294 5.4530 5.4871 5.7332 5.8363 6.0649 6.1077 6.5162 6.5862 6.9723 6.9792 7.2358 7.4032 7.9480 7.9634 8.5098 8.5935 11.7194 11.7524 11.7908 11.8042 12.7399 12.7455 12.7555 12.7858 k = 0.5000 0.3105 0.6504 ( 2864 PWs) bands (ev): -17.7008 -17.7007 -4.5956 -4.5661 -2.8058 -2.7604 -2.7138 -2.6722 -0.0652 0.0379 1.5265 1.5422 1.7574 1.7868 5.2055 5.2359 5.4852 5.5075 5.7132 5.8179 6.0362 6.0737 6.5080 6.5875 6.9570 6.9637 7.3001 7.4645 8.0164 8.0321 8.5861 8.6685 11.5835 11.6304 11.7212 11.7216 12.6397 12.6540 12.7029 12.7209 k = 0.5000 0.3105 0.6312 ( 2864 PWs) bands (ev): -17.7015 -17.7015 -4.5960 -4.5646 -2.8206 -2.7600 -2.7065 -2.6744 -0.1111 -0.0012 1.5515 1.5676 1.8124 1.8467 5.2050 5.2393 5.5149 5.5272 5.6937 5.7994 6.0088 6.0396 6.5005 6.5895 6.9394 6.9438 7.3799 7.5382 8.0877 8.1036 8.6652 8.7460 11.4156 11.4595 11.6825 11.6853 12.5393 12.5547 12.6532 12.6673 k = 0.5000 0.3105 0.6121 ( 2858 PWs) bands (ev): -17.7023 -17.7022 -4.5963 -4.5631 -2.8357 -2.7610 -2.6987 -2.6753 -0.1553 -0.0389 1.5777 1.5944 1.8658 1.9049 5.2037 5.2401 5.5406 5.5456 5.6753 5.7815 5.9837 6.0059 6.4939 6.5923 6.9207 6.9225 7.4721 7.6232 8.1617 8.1778 8.7470 8.8258 11.2432 11.2867 11.6471 11.6508 12.4397 12.4551 12.6055 12.6175 k = 0.5000 0.3105 0.5930 ( 2866 PWs) bands (ev): -17.7031 -17.7030 -4.5966 -4.5616 -2.8510 -2.7636 -2.6903 -2.6745 -0.1975 -0.0750 1.6052 1.6223 1.9172 1.9610 5.2020 5.2389 5.5607 5.5617 5.6584 5.7647 5.9619 5.9733 6.4879 6.5957 6.9009 6.9017 7.5748 7.7184 8.2384 8.2544 8.8315 8.9080 11.0697 11.1135 11.6133 11.6173 12.3413 12.3567 12.5596 12.5701 k = 0.5000 0.3105 0.5739 ( 2866 PWs) bands (ev): -17.7039 -17.7038 -4.5968 -4.5602 -2.8665 -2.7678 -2.6815 -2.6718 -0.2379 -0.1097 1.6340 1.6515 1.9662 2.0145 5.2003 5.2365 5.5740 5.5740 5.6448 5.7499 5.9425 5.9445 6.4828 6.5997 6.8799 6.8832 7.6871 7.8230 8.3176 8.3335 8.9185 8.9923 10.8963 10.9405 11.5807 11.5849 12.2443 12.2600 12.5153 12.5244 k = 0.5000 0.3105 0.5547 ( 2870 PWs) bands (ev): -17.7047 -17.7047 -4.5971 -4.5588 -2.8819 -2.7737 -2.6723 -2.6675 -0.2763 -0.1428 1.6639 1.6818 2.0123 2.0650 5.1990 5.2332 5.5791 5.5795 5.6378 5.7377 5.9139 5.9323 6.4784 6.6042 6.8597 6.8653 7.8078 7.9363 8.3993 8.4150 9.0079 9.0786 10.7235 10.7685 11.5494 11.5538 12.1488 12.1652 12.4725 12.4804 k = 0.5000 0.3105 0.5356 ( 2866 PWs) bands (ev): -17.7055 -17.7055 -4.5973 -4.5576 -2.8972 -2.7809 -2.6626 -2.6616 -0.3127 -0.1745 1.6950 1.7132 2.0551 2.1118 5.1984 5.2297 5.5746 5.5777 5.6405 5.7278 5.8878 5.9259 6.4748 6.6092 6.8407 6.8485 7.9362 8.0577 8.4833 8.4988 9.0995 9.1667 10.5521 10.5979 11.5193 11.5240 12.0550 12.0726 12.4311 12.4380 k = 0.5000 0.3105 0.5165 ( 2868 PWs) bands (ev): -17.7064 -17.7064 -4.5975 -4.5564 -2.9123 -2.7892 -2.6544 -2.6525 -0.3471 -0.2047 1.7270 1.7456 2.0942 2.1546 5.1986 5.2264 5.5634 5.5699 5.6501 5.7194 5.8644 5.9252 6.4719 6.6147 6.8229 6.8327 8.0716 8.1864 8.5696 8.5848 9.1930 9.2562 10.3824 10.4290 11.4907 11.4957 11.9629 11.9820 12.3912 12.3970 k = 0.5000 0.3105 0.4973 ( 2864 PWs) bands (ev): -17.7073 -17.7073 -4.5977 -4.5553 -2.9272 -2.7985 -2.6461 -2.6420 -0.3794 -0.2335 1.7600 1.7789 2.1292 2.1929 5.2001 5.2238 5.5497 5.5584 5.6632 5.7115 5.8437 5.9299 6.4698 6.6207 6.8065 6.8181 8.2131 8.3218 8.6581 8.6731 9.2883 9.3467 10.2149 10.2623 11.4635 11.4691 11.8724 11.8936 12.3528 12.3575 k = 0.5000 0.3105 0.4782 ( 2864 PWs) bands (ev): -17.7082 -17.7081 -4.5979 -4.5544 -2.9416 -2.8084 -2.6368 -2.6312 -0.4098 -0.2608 1.7939 1.8130 2.1599 2.2263 5.2031 5.2224 5.5353 5.5449 5.6786 5.7035 5.8257 5.9393 6.4685 6.6271 6.7917 6.8049 8.3600 8.4630 8.7488 8.7636 9.3848 9.4375 10.0501 10.0981 11.4381 11.4442 11.7836 11.8072 12.3160 12.3197 k = 0.5000 0.3105 0.4591 ( 2864 PWs) bands (ev): -17.7090 -17.7090 -4.5980 -4.5536 -2.9556 -2.8188 -2.6268 -2.6200 -0.4381 -0.2868 1.8285 1.8479 2.1859 2.2544 5.2079 5.2224 5.5209 5.5307 5.6953 5.6960 5.8102 5.9526 6.4681 6.6337 6.7786 6.7931 8.5114 8.6093 8.8417 8.8565 9.4822 9.5272 9.8892 9.9366 11.4144 11.4213 11.6965 11.7231 12.2806 12.2834 k = 0.5000 0.3105 0.4400 ( 2866 PWs) bands (ev): -17.7099 -17.7099 -4.5982 -4.5530 -2.9691 -2.8297 -2.6161 -2.6086 -0.4645 -0.3115 1.8637 1.8834 2.2070 2.2771 5.2145 5.2240 5.5069 5.5169 5.6870 5.7159 5.7968 5.9694 6.4686 6.6405 6.7676 6.7828 8.6665 8.7594 8.9370 8.9517 9.5799 9.6071 9.7405 9.7783 11.3927 11.4003 11.6113 11.6412 12.2469 12.2487 k = 0.5000 0.3105 0.4208 ( 2862 PWs) bands (ev): -17.7108 -17.7108 -4.5983 -4.5526 -2.9819 -2.8408 -2.6049 -2.5969 -0.4889 -0.3349 1.8994 1.9193 2.2232 2.2943 5.2229 5.2272 5.4936 5.5039 5.6788 5.7386 5.7856 5.9892 6.4702 6.6473 6.7590 6.7741 8.8240 8.9115 9.0353 9.0497 9.5538 9.6238 9.6772 9.7268 11.3731 11.3811 11.5286 11.5620 12.2149 12.2158 k = 0.5000 0.3105 0.4017 ( 2868 PWs) bands (ev): -17.7117 -17.7117 -4.5984 -4.5524 -2.9940 -2.8521 -2.5932 -2.5850 -0.5115 -0.3572 1.9354 1.9557 2.2346 2.3058 5.2318 5.2331 5.4809 5.4918 5.6708 5.7638 5.7768 6.0119 6.4730 6.6537 6.7532 6.7671 8.9816 9.0605 9.1393 9.1511 9.4084 9.4748 9.7730 9.8069 11.3556 11.3624 11.4502 11.4860 12.1845 12.1846 k = 0.5000 0.3105 0.3826 ( 2872 PWs) bands (ev): -17.7125 -17.7125 -4.5985 -4.5524 -3.0053 -2.8636 -2.5811 -2.5730 -0.5322 -0.3783 1.9716 1.9922 2.2412 2.3121 5.2375 5.2449 5.4692 5.4809 5.6632 5.7664 5.7957 6.0373 6.4773 6.6595 6.7509 6.7619 9.1341 9.1840 9.2346 9.2553 9.2876 9.3465 9.8662 9.8885 11.3357 11.3398 11.3857 11.4148 12.1552 12.1559 k = 0.5000 0.3105 0.3634 ( 2868 PWs) bands (ev): -17.7134 -17.7134 -4.5985 -4.5527 -3.0159 -2.8751 -2.5687 -2.5608 -0.5511 -0.3983 2.0078 2.0289 2.2435 2.3131 5.2440 5.2578 5.4585 5.4713 5.6561 5.7593 5.8296 6.0653 6.4836 6.6646 6.7525 6.7585 9.1049 9.1531 9.2806 9.3295 9.3912 9.4205 9.9551 9.9651 11.2797 11.3204 11.3552 11.3580 12.1277 12.1290 k = 0.5000 0.3105 0.3443 ( 2862 PWs) bands (ev): -17.7142 -17.7142 -4.5986 -4.5531 -3.0255 -2.8865 -2.5561 -2.5486 -0.5682 -0.4174 2.0437 2.0655 2.2418 2.3095 5.2509 5.2713 5.4489 5.4630 5.6496 5.7528 5.8678 6.0956 6.4924 6.6692 6.7572 6.7580 8.9637 9.0215 9.4047 9.4294 9.5333 9.5740 10.0337 10.0376 11.2150 11.2761 11.3309 11.3488 12.1020 12.1040 k = 0.5000 0.3105 0.3252 ( 2866 PWs) bands (ev): -17.7150 -17.7150 -4.5986 -4.5538 -3.0343 -2.8979 -2.5435 -2.5365 -0.5837 -0.4355 2.0789 2.1018 2.2369 2.3016 5.2577 5.2848 5.4404 5.4560 5.6436 5.7467 5.9100 6.1276 6.5043 6.6739 6.7578 6.7673 8.8247 8.8864 9.5184 9.5336 9.6869 9.7285 10.0916 10.1116 11.1564 11.2268 11.3252 11.3469 12.0783 12.0807 k = 0.5000 0.3105 0.3061 ( 2870 PWs) bands (ev): -17.7158 -17.7158 -4.5985 -4.5547 -3.0421 -2.9092 -2.5308 -2.5244 -0.5975 -0.4527 2.1126 2.1376 2.2298 2.2899 5.2641 5.2977 5.4330 5.4503 5.6382 5.7410 5.9556 6.1605 6.5203 6.6796 6.7607 6.7800 8.6893 8.7541 9.6281 9.6392 9.8404 9.8757 10.1374 10.1766 11.1094 11.1874 11.3267 11.3514 12.0565 12.0591 k = 0.5000 0.3105 0.2869 ( 2870 PWs) bands (ev): -17.7166 -17.7165 -4.5984 -4.5558 -3.0490 -2.9202 -2.5183 -2.5124 -0.6097 -0.4691 2.1426 2.1729 2.2231 2.2752 5.2700 5.3095 5.4269 5.4461 5.6334 5.7355 6.0039 6.1931 6.5415 6.6873 6.7660 6.7958 8.5579 8.6255 9.7367 9.7456 9.9797 10.0017 10.1772 10.2392 11.0780 11.1611 11.3359 11.3635 12.0366 12.0392 k = 0.5000 0.3105 0.2678 ( 2882 PWs) bands (ev): -17.7173 -17.7172 -4.5982 -4.5571 -3.0549 -2.9311 -2.5059 -2.5007 -0.6204 -0.4847 2.1624 2.2072 2.2237 2.2579 5.2751 5.3195 5.4219 5.4434 5.6291 5.7301 6.0534 6.2239 6.5690 6.6979 6.7739 6.8147 8.4308 8.5012 9.8448 9.8518 10.0657 10.0798 10.2458 10.3216 11.0643 11.1483 11.3548 11.3850 12.0184 12.0208 k = 0.5000 0.3105 0.2487 ( 2878 PWs) bands (ev): -17.7180 -17.7179 -4.5980 -4.5585 -3.0599 -2.9417 -2.4938 -2.4893 -0.6296 -0.4997 2.1634 2.2368 2.2406 2.2425 5.2795 5.3273 5.4183 5.4424 5.6255 5.7246 6.1028 6.2517 6.6033 6.7123 6.7849 6.8368 8.3081 8.3813 9.9507 9.9535 10.0767 10.1019 10.3648 10.4338 11.0666 11.1466 11.3863 11.4186 12.0019 12.0037 k = 0.5000 0.3105 0.2295 ( 2870 PWs) bands (ev): -17.7186 -17.7186 -4.5977 -4.5602 -3.0639 -2.9521 -2.4820 -2.4783 -0.6375 -0.5139 2.1525 2.2177 2.2670 2.2730 5.2832 5.3329 5.4159 5.4429 5.6225 5.7191 6.1505 6.2759 6.6441 6.7311 6.7996 6.8623 8.1900 8.2662 10.0174 10.0176 10.0871 10.1211 10.4973 10.5570 11.0798 11.1517 11.4331 11.4671 11.9867 11.9877 k = 0.5000 0.3105 0.2104 ( 2866 PWs) bands (ev): -17.7192 -17.7192 -4.5973 -4.5620 -3.0670 -2.9622 -2.4708 -2.4677 -0.6439 -0.5275 2.1377 2.1964 2.2956 2.3036 5.2862 5.3361 5.4147 5.4445 5.6202 5.7135 6.1947 6.2960 6.6895 6.7546 6.8193 6.8918 8.0767 8.1560 9.9774 9.9901 10.1847 10.2077 10.6251 10.6774 11.0977 11.1595 11.4967 11.5319 11.9722 11.9726 k = 0.5000 0.3105 0.1913 ( 2860 PWs) bands (ev): -17.7198 -17.7197 -4.5968 -4.5640 -3.0692 -2.9719 -2.4601 -2.4576 -0.6490 -0.5405 2.1215 2.1748 2.3238 2.3324 5.2888 5.3375 5.4145 5.4470 5.6185 5.7076 6.2341 6.3125 6.7361 6.7825 6.8465 6.9258 7.9684 8.0509 9.9131 9.9281 10.2943 10.3151 10.7428 10.7893 11.1160 11.1677 11.5762 11.6124 11.9567 11.9591 k = 0.5000 0.3105 0.1722 ( 2856 PWs) bands (ev): -17.7203 -17.7203 -4.5962 -4.5660 -3.0704 -2.9813 -2.4502 -2.4482 -0.6528 -0.5529 2.1053 2.1534 2.3507 2.3594 5.2909 5.3372 5.4153 5.4496 5.6176 5.7015 6.2677 6.3259 6.7790 6.8143 6.8843 6.9648 7.8652 7.9510 9.8400 9.8541 10.4057 10.4266 10.8481 10.8902 11.1324 11.1750 11.6693 11.7058 11.9404 11.9453 k = 0.5000 0.3105 0.1530 ( 2842 PWs) bands (ev): -17.7207 -17.7207 -4.5955 -4.5681 -3.0709 -2.9903 -2.4410 -2.4395 -0.6554 -0.5647 2.0898 2.1328 2.3758 2.3841 5.2929 5.3359 5.4170 5.4522 5.6174 5.6953 6.2956 6.3370 6.8161 6.8488 6.9329 7.0087 7.7672 7.8565 9.7626 9.7750 10.5178 10.5395 10.9408 10.9798 11.1464 11.1812 11.7717 11.8066 11.9228 11.9301 k = 0.5000 0.3105 0.1339 ( 2846 PWs) bands (ev): -17.7212 -17.7211 -4.5947 -4.5703 -3.0705 -2.9990 -2.4326 -2.4316 -0.6568 -0.5760 2.0753 2.1132 2.3987 2.4065 5.2947 5.3336 5.4194 5.4542 5.6180 5.6889 6.3178 6.3460 6.8494 6.8850 6.9882 7.0566 7.6748 7.7677 9.6846 9.6949 10.6300 10.6530 11.0216 11.0585 11.1581 11.1865 11.8776 11.8852 11.9125 11.9258 k = 0.5000 0.3105 0.1148 ( 2838 PWs) bands (ev): -17.7215 -17.7215 -4.5937 -4.5725 -3.0693 -3.0073 -2.4252 -2.4245 -0.6570 -0.5866 2.0625 2.0952 2.4193 2.4263 5.2966 5.3309 5.4224 5.4554 5.6195 5.6824 6.3351 6.3535 6.8821 6.9224 7.0447 7.1065 7.5883 7.6849 9.6088 9.6170 10.7420 10.7662 11.0917 11.1267 11.1682 11.1908 11.8642 11.8869 11.9844 12.0183 k = 0.5000 0.3105 0.0956 ( 2834 PWs) bands (ev): -17.7218 -17.7218 -4.5926 -4.5747 -3.0674 -3.0152 -2.4189 -2.4184 -0.6562 -0.5967 2.0515 2.0789 2.4372 2.4432 5.2986 5.3278 5.4259 5.4558 5.6218 5.6758 6.3483 6.3597 6.9161 6.9608 7.0980 7.1556 7.5084 7.6087 9.5380 9.5444 10.8531 10.8783 11.1517 11.1738 11.1884 11.1949 11.8258 11.8545 12.0809 12.1078 k = 0.5000 0.3105 0.0765 ( 2824 PWs) bands (ev): -17.7221 -17.7221 -4.5914 -4.5769 -3.0648 -3.0227 -2.4136 -2.4133 -0.6542 -0.6061 2.0427 2.0647 2.4523 2.4573 5.3007 5.3245 5.4298 5.4554 5.6249 5.6692 6.3581 6.3648 6.9525 6.9999 7.1439 7.1994 7.4369 7.5401 9.4750 9.4797 10.9623 10.9877 11.1823 11.1911 11.2100 11.2371 11.7757 11.8103 12.1610 12.1781 k = 0.5000 0.3105 0.0574 ( 2820 PWs) bands (ev): -17.7223 -17.7223 -4.5900 -4.5791 -3.0615 -3.0297 -2.4094 -2.4093 -0.6513 -0.6149 2.0362 2.0528 2.4644 2.4682 5.3030 5.3211 5.4338 5.4540 5.6288 5.6626 6.3651 6.3687 6.9915 7.0393 7.1778 7.2299 7.3798 7.4808 9.4223 9.4256 11.0674 11.0910 11.1892 11.1961 11.2506 11.2787 11.7144 11.7530 12.2155 12.2205 k = 0.5000 0.3105 0.0383 ( 2820 PWs) bands (ev): -17.7224 -17.7224 -4.5885 -4.5812 -3.0576 -3.0363 -2.4064 -2.4063 -0.6474 -0.6229 2.0323 2.0434 2.4733 2.4758 5.3056 5.3178 5.4379 5.4518 5.6333 5.6561 6.3697 6.3715 7.0331 7.0774 7.1953 7.2302 7.3529 7.4333 9.3827 9.3847 11.1622 11.1716 11.1996 11.2054 11.2867 11.3139 11.6463 11.6850 12.2315 12.2341 k = 0.5000 0.3105 0.0191 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5868 -4.5831 -3.0530 -3.0424 -2.4046 -2.4046 -0.6425 -0.6303 2.0310 2.0366 2.4789 2.4802 5.3083 5.3145 5.4419 5.4490 5.6384 5.6499 6.3724 6.3731 7.0756 7.1087 7.1943 7.2011 7.3588 7.3994 9.3580 9.3590 11.1892 11.1931 11.2435 11.2544 11.3219 11.3469 11.5845 11.6148 12.2248 12.2258 k = 0.5000 0.3105 0.0000 ( 2820 PWs) bands (ev): -17.7225 -17.7225 -4.5850 -4.5850 -3.0480 -3.0480 -2.4040 -2.4040 -0.6368 -0.6368 2.0325 2.0325 2.4812 2.4812 5.3113 5.3113 5.4456 5.4456 5.6439 5.6439 6.3735 6.3735 7.1106 7.1106 7.1851 7.1851 7.3761 7.3761 9.3500 9.3500 11.1926 11.1926 11.2711 11.2711 11.3561 11.3561 11.5671 11.5671 12.2214 12.2214 k = 0.0000 0.0000 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7781 -2.7781 -2.6489 -2.6489 0.6997 0.6997 0.9386 0.9386 1.3389 1.3389 4.9306 4.9306 5.3467 5.3467 5.9740 5.9740 6.3245 6.3245 6.6296 6.6296 6.8161 6.8161 7.3960 7.3960 7.5958 7.5958 7.7945 7.7945 12.1033 12.1033 12.9570 12.9570 13.5824 13.5824 13.9237 13.9237 k = 0.0156 0.0097 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7781 -2.7781 -2.6490 -2.6490 0.6999 0.6999 0.9395 0.9395 1.3379 1.3379 4.9240 4.9240 5.3528 5.3528 5.9741 5.9741 6.3252 6.3252 6.6302 6.6302 6.8157 6.8157 7.3969 7.3969 7.5972 7.5972 7.7937 7.7937 12.0937 12.0937 12.9570 12.9570 13.5777 13.5777 13.9236 13.9236 k = 0.0312 0.0194 0.9479 ( 2856 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7779 -2.7779 -2.6494 -2.6494 0.7006 0.7006 0.9422 0.9422 1.3349 1.3349 4.9056 4.9056 5.3698 5.3698 5.9742 5.9742 6.3273 6.3273 6.6320 6.6320 6.8146 6.8146 7.3995 7.3995 7.6013 7.6013 7.7914 7.7914 12.0660 12.0660 12.9572 12.9572 13.5638 13.5638 13.9231 13.9231 k = 0.0469 0.0291 0.9479 ( 2856 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7776 -2.7776 -2.6499 -2.6499 0.7016 0.7016 0.9466 0.9466 1.3300 1.3300 4.8784 4.8784 5.3947 5.3947 5.9744 5.9744 6.3308 6.3308 6.6350 6.6350 6.8128 6.8128 7.4038 7.4038 7.6080 7.6080 7.7874 7.7874 12.0220 12.0220 12.9576 12.9576 13.5417 13.5417 13.9225 13.9225 k = 0.0625 0.0388 0.9479 ( 2860 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7771 -2.7771 -2.6505 -2.6505 0.7029 0.7029 0.9527 0.9527 1.3232 1.3232 4.8457 4.8457 5.4243 5.4243 5.9747 5.9747 6.3355 6.3355 6.6389 6.6389 6.8103 6.8103 7.4098 7.4098 7.6172 7.6172 7.7819 7.7819 11.9649 11.9649 12.9584 12.9584 13.5128 13.5128 13.9217 13.9217 k = 0.0781 0.0485 0.9479 ( 2858 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7766 -2.7766 -2.6514 -2.6514 0.7045 0.7045 0.9605 0.9605 1.3146 1.3146 4.8100 4.8100 5.4558 5.4558 5.9750 5.9750 6.3415 6.3415 6.6437 6.6437 6.8072 6.8072 7.4175 7.4175 7.6287 7.6287 7.7750 7.7750 11.8981 11.8981 12.9598 12.9598 13.4785 13.4785 13.9207 13.9207 k = 0.0938 0.0582 0.9479 ( 2850 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7760 -2.7760 -2.6524 -2.6524 0.7064 0.7064 0.9699 0.9699 1.3044 1.3044 4.7735 4.7735 5.4875 5.4875 5.9755 5.9755 6.3484 6.3484 6.6492 6.6492 6.8037 6.8037 7.4269 7.4269 7.6419 7.6419 7.7668 7.7668 11.8250 11.8250 12.9620 12.9620 13.4404 13.4404 13.9197 13.9197 k = 0.1094 0.0679 0.9479 ( 2838 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7753 -2.7753 -2.6534 -2.6534 0.7085 0.7085 0.9807 0.9807 1.2926 1.2926 4.7376 4.7376 5.5179 5.5179 5.9759 5.9759 6.3562 6.3562 6.6551 6.6551 6.7997 6.7997 7.4378 7.4378 7.6564 7.6564 7.7575 7.7575 11.7489 11.7489 12.9652 12.9652 13.4001 13.4001 13.9187 13.9187 k = 0.1250 0.0776 0.9479 ( 2838 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7746 -2.7746 -2.6545 -2.6545 0.7106 0.7106 0.9929 0.9929 1.2794 1.2794 4.7032 4.7032 5.5462 5.5462 5.9764 5.9764 6.3644 6.3644 6.6611 6.6611 6.7955 6.7955 7.4501 7.4501 7.6711 7.6711 7.7478 7.7478 11.6727 11.6727 12.9697 12.9697 13.3587 13.3587 13.9176 13.9176 k = 0.1406 0.0873 0.9479 ( 2846 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7738 -2.7738 -2.6557 -2.6557 0.7127 0.7127 1.0063 1.0063 1.2649 1.2649 4.6714 4.6714 5.5717 5.5717 5.9767 5.9767 6.3728 6.3728 6.6670 6.6670 6.7911 6.7911 7.4637 7.4637 7.6843 7.6843 7.7389 7.7389 11.5991 11.5991 12.9756 12.9756 13.3174 13.3174 13.9166 13.9166 k = 0.1562 0.0970 0.9479 ( 2850 PWs) bands (ev): -17.6947 -17.6947 -4.5862 -4.5862 -2.7731 -2.7731 -2.6568 -2.6568 0.7148 0.7148 1.0208 1.0208 1.2495 1.2495 4.6427 4.6427 5.5940 5.5940 5.9771 5.9771 6.3812 6.3812 6.6726 6.6726 6.7868 6.7868 7.4784 7.4784 7.6915 7.6915 7.7349 7.7349 11.5303 11.5303 12.9833 12.9833 13.2770 13.2770 13.9157 13.9157 k = 0.1719 0.1067 0.9479 ( 2846 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7724 -2.7724 -2.6578 -2.6578 0.7166 0.7166 1.0361 1.0361 1.2333 1.2333 4.6176 4.6176 5.6131 5.6131 5.9776 5.9776 6.3892 6.3892 6.6776 6.6776 6.7828 6.7828 7.4940 7.4940 7.6879 7.6879 7.7400 7.7400 11.4685 11.4685 12.9929 12.9929 13.2382 13.2382 13.9148 13.9148 k = 0.1875 0.1164 0.9479 ( 2842 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7718 -2.7718 -2.6587 -2.6587 0.7183 0.7183 1.0520 1.0520 1.2166 1.2166 4.5966 4.5966 5.6286 5.6286 5.9779 5.9779 6.3963 6.3963 6.6820 6.6820 6.7793 6.7793 7.5099 7.5099 7.6772 7.6772 7.7502 7.7502 11.4153 11.4153 13.0046 13.0046 13.2016 13.2016 13.9141 13.9141 k = 0.2031 0.1261 0.9479 ( 2846 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7713 -2.7713 -2.6595 -2.6595 0.7197 0.7197 1.0678 1.0678 1.2001 1.2001 4.5799 4.5799 5.6407 5.6407 5.9782 5.9782 6.4023 6.4023 6.6854 6.6854 6.7763 6.7763 7.5257 7.5257 7.6640 7.6640 7.7606 7.7606 11.3723 11.3723 13.0187 13.0187 13.1677 13.1677 13.9135 13.9135 k = 0.2188 0.1358 0.9479 ( 2842 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7709 -2.7709 -2.6601 -2.6601 0.7207 0.7207 1.0827 1.0827 1.1847 1.1847 4.5679 4.5679 5.6493 5.6493 5.9785 5.9785 6.4068 6.4068 6.6879 6.6879 6.7741 6.7741 7.5402 7.5402 7.6509 7.6509 7.7690 7.7690 11.3406 11.3406 13.0351 13.0351 13.1367 13.1367 13.9131 13.9131 k = 0.2344 0.1455 0.9479 ( 2840 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7707 -2.7707 -2.6604 -2.6604 0.7213 0.7213 1.0947 1.0947 1.1725 1.1725 4.5606 4.5606 5.6545 5.6545 5.9786 5.9786 6.4096 6.4096 6.6894 6.6894 6.7728 6.7728 7.5515 7.5515 7.6404 7.6404 7.7744 7.7744 11.3213 11.3213 13.0533 13.0533 13.1097 13.1097 13.9129 13.9129 k = 0.2500 0.1552 0.9479 ( 2844 PWs) bands (ev): -17.6947 -17.6947 -4.5861 -4.5861 -2.7706 -2.7706 -2.6605 -2.6605 0.7215 0.7215 1.0994 1.0994 1.1677 1.1677 4.5582 4.5582 5.6562 5.6562 5.9786 5.9786 6.4106 6.4106 6.6899 6.6899 6.7723 6.7723 7.5562 7.5562 7.6359 7.6359 7.7763 7.7763 11.3148 11.3148 13.0667 13.0667 13.0933 13.0933 13.9128 13.9128 Writing output data file BaGe3Pd.save init_run : 3.99s CPU 13.70s WALL ( 1 calls) electrons : 400.13s CPU 405.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.43s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 400.07s CPU 405.40s WALL ( 1 calls) v_of_rho : 0.24s CPU 0.98s WALL ( 1 calls) v_h : 0.03s CPU 0.03s WALL ( 1 calls) v_xc : 0.21s CPU 0.62s WALL ( 1 calls) newd : 0.33s CPU 0.64s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.07s WALL ( 325 calls) cegterg : 356.15s CPU 358.54s WALL ( 651 calls) Called by sum_band: Called by *egterg: h_psi : 189.30s CPU 195.03s WALL ( 10584 calls) s_psi : 15.15s CPU 15.66s WALL ( 10584 calls) g_psi : 0.33s CPU 0.41s WALL ( 9608 calls) cdiaghg : 115.44s CPU 113.66s WALL ( 9933 calls) cegterg:over : 26.83s CPU 23.96s WALL ( 9608 calls) cegterg:upda : 3.59s CPU 5.91s WALL ( 9608 calls) cegterg:last : 3.60s CPU 4.36s WALL ( 1837 calls) Called by h_psi: h_psi:vloc : 158.32s CPU 163.08s WALL ( 10584 calls) h_psi:vnl : 30.87s CPU 31.53s WALL ( 10584 calls) add_vuspsi : 8.40s CPU 11.48s WALL ( 10584 calls) General routines calbec : 22.43s CPU 19.94s WALL ( 10584 calls) fft : 0.34s CPU 1.17s WALL ( 19 calls) ffts : 0.01s CPU 0.06s WALL ( 4 calls) fftw : 144.92s CPU 146.14s WALL ( 889428 calls) interpolate : 0.03s CPU 0.09s WALL ( 4 calls) davcio : 0.02s CPU 1.29s WALL ( 650 calls) Parallel routines fft_scatter : 95.09s CPU 93.63s WALL ( 889451 calls) PWSCF : 7m22.43s CPU 8m48.11s WALL This run was terminated on: 20: 6:22 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=