Program PWSCF v.5.1.1 starts on 9Jun2016 at 23:50:13 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: ./TlAgTe2.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 52 45 13 849 683 111 Max 53 46 14 851 703 113 Sum 2539 2193 649 40811 33071 5353 bravais-lattice index = 14 lattice parameter (alat) = 15.3051 a.u. unit-cell volume = 789.1386 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.305066 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.882870 celldm(5)= -0.882870 celldm(6)= 0.765739 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.765739 0.643151 0.000000 ) a(3) = ( -0.882870 -0.321576 0.342243 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.190606 1.460950 ) b(2) = ( 0.000000 1.554845 1.460950 ) b(3) = ( 0.000000 0.000000 2.921900 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 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 = 2 180 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_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 339 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0000000 0.0000000 0.0256307), wk = 0.0029499 k( 3) = ( 0.0000000 0.0000000 0.0512614), wk = 0.0029499 k( 4) = ( 0.0000000 0.0000000 0.0768921), wk = 0.0029499 k( 5) = ( 0.0000000 0.0000000 0.1025228), wk = 0.0029499 k( 6) = ( 0.0000000 0.0000000 0.1281535), wk = 0.0029499 k( 7) = ( 0.0000000 0.0000000 0.1537842), wk = 0.0029499 k( 8) = ( 0.0000000 0.0000000 0.1794149), wk = 0.0029499 k( 9) = ( 0.0000000 0.0000000 0.2050456), wk = 0.0029499 k( 10) = ( 0.0000000 0.0000000 0.2306763), wk = 0.0029499 k( 11) = ( 0.0000000 0.0000000 0.2563070), wk = 0.0029499 k( 12) = ( 0.0000000 0.0000000 0.2819377), wk = 0.0029499 k( 13) = ( 0.0000000 0.0000000 0.3075684), wk = 0.0029499 k( 14) = ( 0.0000000 0.0000000 0.3331991), wk = 0.0029499 k( 15) = ( 0.0000000 0.0000000 0.3588298), wk = 0.0029499 k( 16) = ( 0.0000000 0.0000000 0.3844605), wk = 0.0029499 k( 17) = ( 0.0000000 0.0000000 0.4100912), wk = 0.0029499 k( 18) = ( 0.0000000 0.0000000 0.4357219), wk = 0.0029499 k( 19) = ( 0.0000000 0.0000000 0.4613526), wk = 0.0029499 k( 20) = ( 0.0000000 0.0000000 0.4869833), wk = 0.0029499 k( 21) = ( 0.0000000 0.0000000 0.5126140), wk = 0.0029499 k( 22) = ( 0.0000000 0.0000000 0.5382447), wk = 0.0029499 k( 23) = ( 0.0000000 0.0000000 0.5638754), wk = 0.0029499 k( 24) = ( 0.0000000 0.0000000 0.5895061), wk = 0.0029499 k( 25) = ( 0.0000000 0.0000000 0.6151368), wk = 0.0029499 k( 26) = ( 0.0000000 0.0000000 0.6407675), wk = 0.0029499 k( 27) = ( 0.0000000 0.0000000 0.6663982), wk = 0.0029499 k( 28) = ( 0.0000000 0.0000000 0.6920289), wk = 0.0029499 k( 29) = ( 0.0000000 0.0000000 0.7176596), wk = 0.0029499 k( 30) = ( 0.0000000 0.0000000 0.7432902), wk = 0.0029499 k( 31) = ( 0.0000000 0.0000000 0.7689209), wk = 0.0029499 k( 32) = ( 0.0000000 0.0000000 0.7945516), wk = 0.0029499 k( 33) = ( 0.0000000 0.0000000 0.8201823), wk = 0.0029499 k( 34) = ( 0.0000000 0.0000000 0.8458130), wk = 0.0029499 k( 35) = ( 0.0000000 0.0000000 0.8714437), wk = 0.0029499 k( 36) = ( 0.0000000 0.0000000 0.8970744), wk = 0.0029499 k( 37) = ( 0.0000000 0.0000000 0.9227051), wk = 0.0029499 k( 38) = ( 0.0000000 0.0000000 0.9483358), wk = 0.0029499 k( 39) = ( 0.0000000 0.0000000 0.9739665), wk = 0.0029499 k( 40) = ( 0.0000000 0.0000000 0.9995972), wk = 0.0029499 k( 41) = ( 0.0000000 0.0000000 1.0252279), wk = 0.0029499 k( 42) = ( 0.0000000 0.0000000 1.0508586), wk = 0.0029499 k( 43) = ( 0.0000000 0.0000000 1.0764893), wk = 0.0029499 k( 44) = ( 0.0000000 0.0000000 1.1021200), wk = 0.0029499 k( 45) = ( 0.0000000 0.0000000 1.1277507), wk = 0.0029499 k( 46) = ( 0.0000000 0.0000000 1.1533814), wk = 0.0029499 k( 47) = ( 0.0000000 0.0000000 1.1790121), wk = 0.0029499 k( 48) = ( 0.0000000 0.0000000 1.2046428), wk = 0.0029499 k( 49) = ( 0.0000000 0.0000000 1.2302735), wk = 0.0029499 k( 50) = ( 0.0000000 0.0000000 1.2559042), wk = 0.0029499 k( 51) = ( 0.0000000 0.0000000 1.2815349), wk = 0.0029499 k( 52) = ( 0.0000000 0.0000000 1.3071656), wk = 0.0029499 k( 53) = ( 0.0000000 0.0000000 1.3327963), wk = 0.0029499 k( 54) = ( 0.0000000 0.0000000 1.3584270), wk = 0.0029499 k( 55) = ( 0.0000000 0.0000000 1.3840577), wk = 0.0029499 k( 56) = ( 0.0000000 0.0000000 1.4096884), wk = 0.0029499 k( 57) = ( 0.0000000 0.0000000 1.4353191), wk = 0.0029499 k( 58) = ( 0.0000000 0.0000000 1.4609498), wk = 0.0029499 k( 59) = ( 0.0000000 0.0000000 1.4609498), wk = 0.0029499 k( 60) = ( -0.0082919 0.0227649 1.4609498), wk = 0.0029499 k( 61) = ( -0.0165838 0.0455299 1.4609498), wk = 0.0029499 k( 62) = ( -0.0248756 0.0682948 1.4609498), wk = 0.0029499 k( 63) = ( -0.0331675 0.0910598 1.4609498), wk = 0.0029499 k( 64) = ( -0.0331675 0.0910598 1.4609498), wk = 0.0029499 k( 65) = ( -0.0393100 0.1079238 1.4430020), wk = 0.0029499 k( 66) = ( -0.0454526 0.1247878 1.4250541), wk = 0.0029499 k( 67) = ( -0.0515951 0.1416518 1.4071062), wk = 0.0029499 k( 68) = ( -0.0577376 0.1585158 1.3891584), wk = 0.0029499 k( 69) = ( -0.0638802 0.1753798 1.3712105), wk = 0.0029499 k( 70) = ( -0.0700227 0.1922438 1.3532626), wk = 0.0029499 k( 71) = ( -0.0761652 0.2091079 1.3353148), wk = 0.0029499 k( 72) = ( -0.0823078 0.2259719 1.3173669), wk = 0.0029499 k( 73) = ( -0.0884503 0.2428359 1.2994190), wk = 0.0029499 k( 74) = ( -0.0945928 0.2596999 1.2814712), wk = 0.0029499 k( 75) = ( -0.1007354 0.2765640 1.2635233), wk = 0.0029499 k( 76) = ( -0.1068779 0.2934280 1.2455755), wk = 0.0029499 k( 77) = ( -0.1130204 0.3102920 1.2276276), wk = 0.0029499 k( 78) = ( -0.1191630 0.3271560 1.2096797), wk = 0.0029499 k( 79) = ( -0.1253055 0.3440200 1.1917319), wk = 0.0029499 k( 80) = ( -0.1314480 0.3608840 1.1737840), wk = 0.0029499 k( 81) = ( -0.1375906 0.3777480 1.1558361), wk = 0.0029499 k( 82) = ( -0.1437331 0.3946121 1.1378883), wk = 0.0029499 k( 83) = ( -0.1498756 0.4114761 1.1199404), wk = 0.0029499 k( 84) = ( -0.1560182 0.4283401 1.1019925), wk = 0.0029499 k( 85) = ( -0.1621607 0.4452041 1.0840447), wk = 0.0029499 k( 86) = ( -0.1683032 0.4620682 1.0660968), wk = 0.0029499 k( 87) = ( -0.1744458 0.4789322 1.0481489), wk = 0.0029499 k( 88) = ( -0.1805883 0.4957962 1.0302011), wk = 0.0029499 k( 89) = ( -0.1867308 0.5126602 1.0122532), wk = 0.0029499 k( 90) = ( -0.1928734 0.5295242 0.9943053), wk = 0.0029499 k( 91) = ( -0.1990159 0.5463882 0.9763575), wk = 0.0029499 k( 92) = ( -0.2051584 0.5632523 0.9584096), wk = 0.0029499 k( 93) = ( -0.2113010 0.5801163 0.9404618), wk = 0.0029499 k( 94) = ( -0.2174435 0.5969803 0.9225139), wk = 0.0029499 k( 95) = ( -0.2235860 0.6138443 0.9045660), wk = 0.0029499 k( 96) = ( -0.2297286 0.6307083 0.8866182), wk = 0.0029499 k( 97) = ( -0.2358711 0.6475724 0.8686703), wk = 0.0029499 k( 98) = ( -0.2420136 0.6644364 0.8507224), wk = 0.0029499 k( 99) = ( -0.2481562 0.6813004 0.8327746), wk = 0.0029499 k( 100) = ( -0.2542987 0.6981644 0.8148267), wk = 0.0029499 k( 101) = ( -0.2604412 0.7150284 0.7968788), wk = 0.0029499 k( 102) = ( -0.2665838 0.7318924 0.7789310), wk = 0.0029499 k( 103) = ( -0.2665838 0.7318924 0.7789310), wk = 0.0029499 k( 104) = ( -0.2603841 0.7148717 0.7608163), wk = 0.0029499 k( 105) = ( -0.2541845 0.6978509 0.7427016), wk = 0.0029499 k( 106) = ( -0.2479849 0.6808302 0.7245870), wk = 0.0029499 k( 107) = ( -0.2417853 0.6638094 0.7064723), wk = 0.0029499 k( 108) = ( -0.2355856 0.6467887 0.6883576), wk = 0.0029499 k( 109) = ( -0.2293860 0.6297679 0.6702429), wk = 0.0029499 k( 110) = ( -0.2231864 0.6127472 0.6521283), wk = 0.0029499 k( 111) = ( -0.2169868 0.5957264 0.6340136), wk = 0.0029499 k( 112) = ( -0.2107872 0.5787056 0.6158989), wk = 0.0029499 k( 113) = ( -0.2045875 0.5616849 0.5977842), wk = 0.0029499 k( 114) = ( -0.1983879 0.5446641 0.5796696), wk = 0.0029499 k( 115) = ( -0.1921883 0.5276434 0.5615549), wk = 0.0029499 k( 116) = ( -0.1859887 0.5106227 0.5434402), wk = 0.0029499 k( 117) = ( -0.1797890 0.4936019 0.5253255), wk = 0.0029499 k( 118) = ( -0.1735894 0.4765811 0.5072109), wk = 0.0029499 k( 119) = ( -0.1673898 0.4595604 0.4890962), wk = 0.0029499 k( 120) = ( -0.1611902 0.4425396 0.4709815), wk = 0.0029499 k( 121) = ( -0.1549906 0.4255189 0.4528668), wk = 0.0029499 k( 122) = ( -0.1487909 0.4084981 0.4347522), wk = 0.0029499 k( 123) = ( -0.1425913 0.3914774 0.4166375), wk = 0.0029499 k( 124) = ( -0.1363917 0.3744566 0.3985228), wk = 0.0029499 k( 125) = ( -0.1301921 0.3574359 0.3804082), wk = 0.0029499 k( 126) = ( -0.1239924 0.3404151 0.3622935), wk = 0.0029499 k( 127) = ( -0.1177928 0.3233943 0.3441788), wk = 0.0029499 k( 128) = ( -0.1115932 0.3063736 0.3260641), wk = 0.0029499 k( 129) = ( -0.1053936 0.2893528 0.3079495), wk = 0.0029499 k( 130) = ( -0.0991940 0.2723321 0.2898348), wk = 0.0029499 k( 131) = ( -0.0929943 0.2553113 0.2717201), wk = 0.0029499 k( 132) = ( -0.0867947 0.2382906 0.2536054), wk = 0.0029499 k( 133) = ( -0.0805951 0.2212698 0.2354908), wk = 0.0029499 k( 134) = ( -0.0743955 0.2042491 0.2173761), wk = 0.0029499 k( 135) = ( -0.0681958 0.1872283 0.1992614), wk = 0.0029499 k( 136) = ( -0.0619962 0.1702075 0.1811467), wk = 0.0029499 k( 137) = ( -0.0557966 0.1531868 0.1630321), wk = 0.0029499 k( 138) = ( -0.0495970 0.1361660 0.1449174), wk = 0.0029499 k( 139) = ( -0.0433974 0.1191453 0.1268027), wk = 0.0029499 k( 140) = ( -0.0371977 0.1021245 0.1086880), wk = 0.0029499 k( 141) = ( -0.0309981 0.0851038 0.0905734), wk = 0.0029499 k( 142) = ( -0.0247985 0.0680830 0.0724587), wk = 0.0029499 k( 143) = ( -0.0185989 0.0510623 0.0543440), wk = 0.0029499 k( 144) = ( -0.0123992 0.0340415 0.0362293), wk = 0.0029499 k( 145) = ( -0.0061996 0.0170207 0.0181147), wk = 0.0029499 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 148) = ( 0.0238095 0.0086724 -0.0000000), wk = 0.0029499 k( 149) = ( 0.0476191 0.0173447 -0.0000000), wk = 0.0029499 k( 150) = ( 0.0714286 0.0260171 -0.0000000), wk = 0.0029499 k( 151) = ( 0.0952381 0.0346894 -0.0000000), wk = 0.0029499 k( 152) = ( 0.1190476 0.0433618 -0.0000000), wk = 0.0029499 k( 153) = ( 0.1428571 0.0520341 -0.0000000), wk = 0.0029499 k( 154) = ( 0.1666667 0.0607065 -0.0000000), wk = 0.0029499 k( 155) = ( 0.1904762 0.0693789 -0.0000000), wk = 0.0029499 k( 156) = ( 0.2142857 0.0780512 -0.0000000), wk = 0.0029499 k( 157) = ( 0.2380952 0.0867236 -0.0000000), wk = 0.0029499 k( 158) = ( 0.2619048 0.0953959 -0.0000000), wk = 0.0029499 k( 159) = ( 0.2857143 0.1040683 -0.0000000), wk = 0.0029499 k( 160) = ( 0.3095238 0.1127406 -0.0000000), wk = 0.0029499 k( 161) = ( 0.3333333 0.1214130 -0.0000000), wk = 0.0029499 k( 162) = ( 0.3571429 0.1300853 -0.0000000), wk = 0.0029499 k( 163) = ( 0.3809524 0.1387577 -0.0000000), wk = 0.0029499 k( 164) = ( 0.4047619 0.1474301 -0.0000000), wk = 0.0029499 k( 165) = ( 0.4285714 0.1561024 -0.0000000), wk = 0.0029499 k( 166) = ( 0.4523810 0.1647748 -0.0000000), wk = 0.0029499 k( 167) = ( 0.4761905 0.1734471 -0.0000000), wk = 0.0029499 k( 168) = ( 0.5000000 0.1821195 -0.0000000), wk = 0.0029499 k( 169) = ( 0.5000000 0.1821195 -0.0000000), wk = 0.0029499 k( 170) = ( 0.4938575 0.1989835 0.0179479), wk = 0.0029499 k( 171) = ( 0.4877149 0.2158475 0.0358957), wk = 0.0029499 k( 172) = ( 0.4815724 0.2327115 0.0538436), wk = 0.0029499 k( 173) = ( 0.4754299 0.2495756 0.0717915), wk = 0.0029499 k( 174) = ( 0.4692873 0.2664396 0.0897393), wk = 0.0029499 k( 175) = ( 0.4631448 0.2833036 0.1076872), wk = 0.0029499 k( 176) = ( 0.4570023 0.3001676 0.1256351), wk = 0.0029499 k( 177) = ( 0.4508597 0.3170316 0.1435829), wk = 0.0029499 k( 178) = ( 0.4447172 0.3338957 0.1615308), wk = 0.0029499 k( 179) = ( 0.4385747 0.3507597 0.1794786), wk = 0.0029499 k( 180) = ( 0.4324321 0.3676237 0.1974265), wk = 0.0029499 k( 181) = ( 0.4262896 0.3844877 0.2153744), wk = 0.0029499 k( 182) = ( 0.4201471 0.4013517 0.2333222), wk = 0.0029499 k( 183) = ( 0.4140045 0.4182157 0.2512701), wk = 0.0029499 k( 184) = ( 0.4078620 0.4350798 0.2692180), wk = 0.0029499 k( 185) = ( 0.4017195 0.4519438 0.2871658), wk = 0.0029499 k( 186) = ( 0.3955769 0.4688078 0.3051137), wk = 0.0029499 k( 187) = ( 0.3894344 0.4856718 0.3230616), wk = 0.0029499 k( 188) = ( 0.3832919 0.5025358 0.3410094), wk = 0.0029499 k( 189) = ( 0.3771493 0.5193999 0.3589573), wk = 0.0029499 k( 190) = ( 0.3710068 0.5362639 0.3769052), wk = 0.0029499 k( 191) = ( 0.3648643 0.5531279 0.3948530), wk = 0.0029499 k( 192) = ( 0.3587218 0.5699919 0.4128009), wk = 0.0029499 k( 193) = ( 0.3525792 0.5868559 0.4307488), wk = 0.0029499 k( 194) = ( 0.3464367 0.6037200 0.4486966), wk = 0.0029499 k( 195) = ( 0.3402942 0.6205840 0.4666445), wk = 0.0029499 k( 196) = ( 0.3341516 0.6374480 0.4845923), wk = 0.0029499 k( 197) = ( 0.3280091 0.6543120 0.5025402), wk = 0.0029499 k( 198) = ( 0.3218665 0.6711760 0.5204881), wk = 0.0029499 k( 199) = ( 0.3157240 0.6880400 0.5384359), wk = 0.0029499 k( 200) = ( 0.3095815 0.7049041 0.5563838), wk = 0.0029499 k( 201) = ( 0.3034389 0.7217681 0.5743317), wk = 0.0029499 k( 202) = ( 0.2972964 0.7386321 0.5922795), wk = 0.0029499 k( 203) = ( 0.2911539 0.7554961 0.6102274), wk = 0.0029499 k( 204) = ( 0.2850113 0.7723601 0.6281753), wk = 0.0029499 k( 205) = ( 0.2788688 0.7892242 0.6461231), wk = 0.0029499 k( 206) = ( 0.2727263 0.8060882 0.6640710), wk = 0.0029499 k( 207) = ( 0.2665838 0.8229522 0.6820189), wk = 0.0029499 k( 208) = ( 0.2665838 0.8229522 0.6820189), wk = 0.0029499 k( 209) = ( 0.2423489 0.8188131 0.6864239), wk = 0.0029499 k( 210) = ( 0.2181140 0.8146740 0.6908290), wk = 0.0029499 k( 211) = ( 0.1938791 0.8105350 0.6952341), wk = 0.0029499 k( 212) = ( 0.1696442 0.8063959 0.6996392), wk = 0.0029499 k( 213) = ( 0.1454093 0.8022568 0.7040443), wk = 0.0029499 k( 214) = ( 0.1211744 0.7981177 0.7084494), wk = 0.0029499 k( 215) = ( 0.0969395 0.7939786 0.7128545), wk = 0.0029499 k( 216) = ( 0.0727047 0.7898396 0.7172596), wk = 0.0029499 k( 217) = ( 0.0484698 0.7857005 0.7216647), wk = 0.0029499 k( 218) = ( 0.0242349 0.7815614 0.7260698), wk = 0.0029499 k( 219) = ( 0.0000000 0.7774223 0.7304749), wk = 0.0029499 k( 220) = ( 0.0000000 0.7774223 0.7304749), wk = 0.0029499 k( 221) = ( 0.0060976 0.7606818 0.7482914), wk = 0.0029499 k( 222) = ( 0.0121951 0.7439412 0.7661078), wk = 0.0029499 k( 223) = ( 0.0182927 0.7272007 0.7839243), wk = 0.0029499 k( 224) = ( 0.0243902 0.7104601 0.8017407), wk = 0.0029499 k( 225) = ( 0.0304878 0.6937196 0.8195572), wk = 0.0029499 k( 226) = ( 0.0365854 0.6769790 0.8373737), wk = 0.0029499 k( 227) = ( 0.0426829 0.6602385 0.8551901), wk = 0.0029499 k( 228) = ( 0.0487805 0.6434979 0.8730066), wk = 0.0029499 k( 229) = ( 0.0548780 0.6267574 0.8908231), wk = 0.0029499 k( 230) = ( 0.0609756 0.6100168 0.9086395), wk = 0.0029499 k( 231) = ( 0.0670732 0.5932763 0.9264560), wk = 0.0029499 k( 232) = ( 0.0731707 0.5765357 0.9442724), wk = 0.0029499 k( 233) = ( 0.0792683 0.5597952 0.9620889), wk = 0.0029499 k( 234) = ( 0.0853658 0.5430546 0.9799054), wk = 0.0029499 k( 235) = ( 0.0914634 0.5263141 0.9977218), wk = 0.0029499 k( 236) = ( 0.0975610 0.5095735 1.0155383), wk = 0.0029499 k( 237) = ( 0.1036585 0.4928329 1.0333548), wk = 0.0029499 k( 238) = ( 0.1097561 0.4760924 1.0511712), wk = 0.0029499 k( 239) = ( 0.1158537 0.4593519 1.0689877), wk = 0.0029499 k( 240) = ( 0.1219512 0.4426113 1.0868041), wk = 0.0029499 k( 241) = ( 0.1280488 0.4258708 1.1046206), wk = 0.0029499 k( 242) = ( 0.1341463 0.4091302 1.1224370), wk = 0.0029499 k( 243) = ( 0.1402439 0.3923897 1.1402535), wk = 0.0029499 k( 244) = ( 0.1463415 0.3756491 1.1580700), wk = 0.0029499 k( 245) = ( 0.1524390 0.3589086 1.1758864), wk = 0.0029499 k( 246) = ( 0.1585366 0.3421680 1.1937029), wk = 0.0029499 k( 247) = ( 0.1646342 0.3254274 1.2115194), wk = 0.0029499 k( 248) = ( 0.1707317 0.3086869 1.2293358), wk = 0.0029499 k( 249) = ( 0.1768293 0.2919463 1.2471523), wk = 0.0029499 k( 250) = ( 0.1829268 0.2752058 1.2649687), wk = 0.0029499 k( 251) = ( 0.1890244 0.2584653 1.2827852), wk = 0.0029499 k( 252) = ( 0.1951219 0.2417247 1.3006017), wk = 0.0029499 k( 253) = ( 0.2012195 0.2249842 1.3184181), wk = 0.0029499 k( 254) = ( 0.2073171 0.2082436 1.3362346), wk = 0.0029499 k( 255) = ( 0.2134146 0.1915031 1.3540510), wk = 0.0029499 k( 256) = ( 0.2195122 0.1747625 1.3718675), wk = 0.0029499 k( 257) = ( 0.2256098 0.1580219 1.3896840), wk = 0.0029499 k( 258) = ( 0.2317073 0.1412814 1.4075004), wk = 0.0029499 k( 259) = ( 0.2378049 0.1245408 1.4253169), wk = 0.0029499 k( 260) = ( 0.2439024 0.1078003 1.4431334), wk = 0.0029499 k( 261) = ( 0.2500000 0.0910597 1.4609498), wk = 0.0029499 k( 262) = ( 0.2500000 0.0910597 1.4609498), wk = 0.0029499 k( 263) = ( 0.2727273 0.0993379 1.4521396), wk = 0.0029499 k( 264) = ( 0.2954545 0.1076161 1.4433294), wk = 0.0029499 k( 265) = ( 0.3181818 0.1158942 1.4345192), wk = 0.0029499 k( 266) = ( 0.3409091 0.1241724 1.4257090), wk = 0.0029499 k( 267) = ( 0.3636364 0.1324505 1.4168988), wk = 0.0029499 k( 268) = ( 0.3863636 0.1407287 1.4080887), wk = 0.0029499 k( 269) = ( 0.4090909 0.1490069 1.3992785), wk = 0.0029499 k( 270) = ( 0.4318182 0.1572850 1.3904682), wk = 0.0029499 k( 271) = ( 0.4545455 0.1655632 1.3816580), wk = 0.0029499 k( 272) = ( 0.4772727 0.1738413 1.3728479), wk = 0.0029499 k( 273) = ( 0.5000000 0.1821195 1.3640377), wk = 0.0029499 k( 274) = ( 0.5000000 0.1821195 1.3640377), wk = 0.0029499 k( 275) = ( 0.5000000 0.1821195 1.3383011), wk = 0.0029499 k( 276) = ( 0.5000000 0.1821195 1.3125646), wk = 0.0029499 k( 277) = ( 0.5000000 0.1821195 1.2868280), wk = 0.0029499 k( 278) = ( 0.5000000 0.1821195 1.2610914), wk = 0.0029499 k( 279) = ( 0.5000000 0.1821195 1.2353549), wk = 0.0029499 k( 280) = ( 0.5000000 0.1821195 1.2096183), wk = 0.0029499 k( 281) = ( 0.5000000 0.1821195 1.1838818), wk = 0.0029499 k( 282) = ( 0.5000000 0.1821195 1.1581452), wk = 0.0029499 k( 283) = ( 0.5000000 0.1821195 1.1324086), wk = 0.0029499 k( 284) = ( 0.5000000 0.1821195 1.1066721), wk = 0.0029499 k( 285) = ( 0.5000000 0.1821195 1.0809355), wk = 0.0029499 k( 286) = ( 0.5000000 0.1821195 1.0551990), wk = 0.0029499 k( 287) = ( 0.5000000 0.1821195 1.0294624), wk = 0.0029499 k( 288) = ( 0.5000000 0.1821195 1.0037258), wk = 0.0029499 k( 289) = ( 0.5000000 0.1821195 0.9779893), wk = 0.0029499 k( 290) = ( 0.5000000 0.1821195 0.9522527), wk = 0.0029499 k( 291) = ( 0.5000000 0.1821195 0.9265162), wk = 0.0029499 k( 292) = ( 0.5000000 0.1821195 0.9007796), wk = 0.0029499 k( 293) = ( 0.5000000 0.1821195 0.8750430), wk = 0.0029499 k( 294) = ( 0.5000000 0.1821195 0.8493065), wk = 0.0029499 k( 295) = ( 0.5000000 0.1821195 0.8235699), wk = 0.0029499 k( 296) = ( 0.5000000 0.1821195 0.7978334), wk = 0.0029499 k( 297) = ( 0.5000000 0.1821195 0.7720968), wk = 0.0029499 k( 298) = ( 0.5000000 0.1821195 0.7463603), wk = 0.0029499 k( 299) = ( 0.5000000 0.1821195 0.7206237), wk = 0.0029499 k( 300) = ( 0.5000000 0.1821195 0.6948871), wk = 0.0029499 k( 301) = ( 0.5000000 0.1821195 0.6691506), wk = 0.0029499 k( 302) = ( 0.5000000 0.1821195 0.6434140), wk = 0.0029499 k( 303) = ( 0.5000000 0.1821195 0.6176775), wk = 0.0029499 k( 304) = ( 0.5000000 0.1821195 0.5919409), wk = 0.0029499 k( 305) = ( 0.5000000 0.1821195 0.5662043), wk = 0.0029499 k( 306) = ( 0.5000000 0.1821195 0.5404678), wk = 0.0029499 k( 307) = ( 0.5000000 0.1821195 0.5147312), wk = 0.0029499 k( 308) = ( 0.5000000 0.1821195 0.4889946), wk = 0.0029499 k( 309) = ( 0.5000000 0.1821195 0.4632581), wk = 0.0029499 k( 310) = ( 0.5000000 0.1821195 0.4375215), wk = 0.0029499 k( 311) = ( 0.5000000 0.1821195 0.4117849), wk = 0.0029499 k( 312) = ( 0.5000000 0.1821195 0.3860484), wk = 0.0029499 k( 313) = ( 0.5000000 0.1821195 0.3603118), wk = 0.0029499 k( 314) = ( 0.5000000 0.1821195 0.3345753), wk = 0.0029499 k( 315) = ( 0.5000000 0.1821195 0.3088387), wk = 0.0029499 k( 316) = ( 0.5000000 0.1821195 0.2831022), wk = 0.0029499 k( 317) = ( 0.5000000 0.1821195 0.2573656), wk = 0.0029499 k( 318) = ( 0.5000000 0.1821195 0.2316290), wk = 0.0029499 k( 319) = ( 0.5000000 0.1821195 0.2058925), wk = 0.0029499 k( 320) = ( 0.5000000 0.1821195 0.1801559), wk = 0.0029499 k( 321) = ( 0.5000000 0.1821195 0.1544194), wk = 0.0029499 k( 322) = ( 0.5000000 0.1821195 0.1286828), wk = 0.0029499 k( 323) = ( 0.5000000 0.1821195 0.1029462), wk = 0.0029499 k( 324) = ( 0.5000000 0.1821195 0.0772097), wk = 0.0029499 k( 325) = ( 0.5000000 0.1821195 0.0514731), wk = 0.0029499 k( 326) = ( 0.5000000 0.1821195 0.0257366), wk = 0.0029499 k( 327) = ( 0.5000000 0.1821195 -0.0000000), wk = 0.0029499 k( 328) = ( 0.0000000 0.0000000 1.4609498), wk = 0.0029499 k( 329) = ( 0.0227273 0.0082782 1.4609498), wk = 0.0029499 k( 330) = ( 0.0454546 0.0165563 1.4609498), wk = 0.0029499 k( 331) = ( 0.0681818 0.0248345 1.4609498), wk = 0.0029499 k( 332) = ( 0.0909091 0.0331126 1.4609498), wk = 0.0029499 k( 333) = ( 0.1136364 0.0413908 1.4609498), wk = 0.0029499 k( 334) = ( 0.1363636 0.0496690 1.4609498), wk = 0.0029499 k( 335) = ( 0.1590909 0.0579471 1.4609498), wk = 0.0029499 k( 336) = ( 0.1818182 0.0662253 1.4609498), wk = 0.0029499 k( 337) = ( 0.2045454 0.0745034 1.4609498), wk = 0.0029499 k( 338) = ( 0.2272727 0.0827816 1.4609498), wk = 0.0029499 k( 339) = ( 0.2500000 0.0910597 1.4609498), wk = 0.0029499 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 2) = ( 0.0000000 0.0000000 0.0087719), wk = 0.0029499 k( 3) = ( 0.0000000 0.0000000 0.0175439), wk = 0.0029499 k( 4) = ( 0.0000000 0.0000000 0.0263158), wk = 0.0029499 k( 5) = ( 0.0000000 0.0000000 0.0350877), wk = 0.0029499 k( 6) = ( 0.0000000 0.0000000 0.0438597), wk = 0.0029499 k( 7) = ( 0.0000000 0.0000000 0.0526316), wk = 0.0029499 k( 8) = ( 0.0000000 0.0000000 0.0614035), wk = 0.0029499 k( 9) = ( 0.0000000 0.0000000 0.0701754), wk = 0.0029499 k( 10) = ( 0.0000000 0.0000000 0.0789474), wk = 0.0029499 k( 11) = ( 0.0000000 0.0000000 0.0877193), wk = 0.0029499 k( 12) = ( 0.0000000 0.0000000 0.0964912), wk = 0.0029499 k( 13) = ( 0.0000000 0.0000000 0.1052632), wk = 0.0029499 k( 14) = ( 0.0000000 0.0000000 0.1140351), wk = 0.0029499 k( 15) = ( 0.0000000 0.0000000 0.1228070), wk = 0.0029499 k( 16) = ( 0.0000000 0.0000000 0.1315790), wk = 0.0029499 k( 17) = ( 0.0000000 0.0000000 0.1403509), wk = 0.0029499 k( 18) = ( 0.0000000 0.0000000 0.1491228), wk = 0.0029499 k( 19) = ( 0.0000000 0.0000000 0.1578947), wk = 0.0029499 k( 20) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0029499 k( 21) = ( 0.0000000 0.0000000 0.1754386), wk = 0.0029499 k( 22) = ( 0.0000000 0.0000000 0.1842105), wk = 0.0029499 k( 23) = ( 0.0000000 0.0000000 0.1929825), wk = 0.0029499 k( 24) = ( 0.0000000 0.0000000 0.2017544), wk = 0.0029499 k( 25) = ( 0.0000000 0.0000000 0.2105263), wk = 0.0029499 k( 26) = ( 0.0000000 0.0000000 0.2192983), wk = 0.0029499 k( 27) = ( 0.0000000 0.0000000 0.2280702), wk = 0.0029499 k( 28) = ( 0.0000000 0.0000000 0.2368421), wk = 0.0029499 k( 29) = ( 0.0000000 0.0000000 0.2456140), wk = 0.0029499 k( 30) = ( 0.0000000 0.0000000 0.2543860), wk = 0.0029499 k( 31) = ( 0.0000000 0.0000000 0.2631579), wk = 0.0029499 k( 32) = ( 0.0000000 0.0000000 0.2719298), wk = 0.0029499 k( 33) = ( 0.0000000 0.0000000 0.2807018), wk = 0.0029499 k( 34) = ( 0.0000000 0.0000000 0.2894737), wk = 0.0029499 k( 35) = ( 0.0000000 0.0000000 0.2982456), wk = 0.0029499 k( 36) = ( 0.0000000 0.0000000 0.3070175), wk = 0.0029499 k( 37) = ( 0.0000000 0.0000000 0.3157895), wk = 0.0029499 k( 38) = ( 0.0000000 0.0000000 0.3245614), wk = 0.0029499 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0029499 k( 40) = ( 0.0000000 0.0000000 0.3421053), wk = 0.0029499 k( 41) = ( 0.0000000 0.0000000 0.3508772), wk = 0.0029499 k( 42) = ( 0.0000000 0.0000000 0.3596491), wk = 0.0029499 k( 43) = ( 0.0000000 0.0000000 0.3684211), wk = 0.0029499 k( 44) = ( 0.0000000 0.0000000 0.3771930), wk = 0.0029499 k( 45) = ( 0.0000000 0.0000000 0.3859649), wk = 0.0029499 k( 46) = ( 0.0000000 0.0000000 0.3947368), wk = 0.0029499 k( 47) = ( 0.0000000 0.0000000 0.4035088), wk = 0.0029499 k( 48) = ( 0.0000000 0.0000000 0.4122807), wk = 0.0029499 k( 49) = ( 0.0000000 0.0000000 0.4210526), wk = 0.0029499 k( 50) = ( 0.0000000 0.0000000 0.4298246), wk = 0.0029499 k( 51) = ( 0.0000000 0.0000000 0.4385965), wk = 0.0029499 k( 52) = ( 0.0000000 0.0000000 0.4473684), wk = 0.0029499 k( 53) = ( 0.0000000 0.0000000 0.4561404), wk = 0.0029499 k( 54) = ( 0.0000000 0.0000000 0.4649123), wk = 0.0029499 k( 55) = ( 0.0000000 0.0000000 0.4736842), wk = 0.0029499 k( 56) = ( 0.0000000 0.0000000 0.4824561), wk = 0.0029499 k( 57) = ( 0.0000000 0.0000000 0.4912281), wk = 0.0029499 k( 58) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 59) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 60) = ( -0.0082919 0.0082919 0.5000000), wk = 0.0029499 k( 61) = ( -0.0165838 0.0165837 0.5000000), wk = 0.0029499 k( 62) = ( -0.0248756 0.0248756 0.5000000), wk = 0.0029499 k( 63) = ( -0.0331675 0.0331675 0.5000000), wk = 0.0029499 k( 64) = ( -0.0331675 0.0331675 0.5000000), wk = 0.0029499 k( 65) = ( -0.0393100 0.0393100 0.4938575), wk = 0.0029499 k( 66) = ( -0.0454526 0.0454526 0.4877149), wk = 0.0029499 k( 67) = ( -0.0515951 0.0515951 0.4815724), wk = 0.0029499 k( 68) = ( -0.0577376 0.0577376 0.4754299), wk = 0.0029499 k( 69) = ( -0.0638802 0.0638802 0.4692873), wk = 0.0029499 k( 70) = ( -0.0700227 0.0700227 0.4631448), wk = 0.0029499 k( 71) = ( -0.0761652 0.0761652 0.4570023), wk = 0.0029499 k( 72) = ( -0.0823078 0.0823078 0.4508597), wk = 0.0029499 k( 73) = ( -0.0884503 0.0884503 0.4447172), wk = 0.0029499 k( 74) = ( -0.0945928 0.0945928 0.4385747), wk = 0.0029499 k( 75) = ( -0.1007354 0.1007354 0.4324321), wk = 0.0029499 k( 76) = ( -0.1068779 0.1068779 0.4262896), wk = 0.0029499 k( 77) = ( -0.1130204 0.1130204 0.4201471), wk = 0.0029499 k( 78) = ( -0.1191630 0.1191630 0.4140045), wk = 0.0029499 k( 79) = ( -0.1253055 0.1253055 0.4078620), wk = 0.0029499 k( 80) = ( -0.1314480 0.1314480 0.4017195), wk = 0.0029499 k( 81) = ( -0.1375906 0.1375906 0.3955769), wk = 0.0029499 k( 82) = ( -0.1437331 0.1437331 0.3894344), wk = 0.0029499 k( 83) = ( -0.1498756 0.1498756 0.3832919), wk = 0.0029499 k( 84) = ( -0.1560182 0.1560182 0.3771493), wk = 0.0029499 k( 85) = ( -0.1621607 0.1621607 0.3710068), wk = 0.0029499 k( 86) = ( -0.1683032 0.1683032 0.3648643), wk = 0.0029499 k( 87) = ( -0.1744458 0.1744458 0.3587218), wk = 0.0029499 k( 88) = ( -0.1805883 0.1805883 0.3525792), wk = 0.0029499 k( 89) = ( -0.1867308 0.1867308 0.3464367), wk = 0.0029499 k( 90) = ( -0.1928734 0.1928734 0.3402942), wk = 0.0029499 k( 91) = ( -0.1990159 0.1990159 0.3341516), wk = 0.0029499 k( 92) = ( -0.2051584 0.2051584 0.3280091), wk = 0.0029499 k( 93) = ( -0.2113010 0.2113010 0.3218665), wk = 0.0029499 k( 94) = ( -0.2174435 0.2174435 0.3157240), wk = 0.0029499 k( 95) = ( -0.2235860 0.2235860 0.3095815), wk = 0.0029499 k( 96) = ( -0.2297286 0.2297286 0.3034389), wk = 0.0029499 k( 97) = ( -0.2358711 0.2358711 0.2972964), wk = 0.0029499 k( 98) = ( -0.2420136 0.2420136 0.2911539), wk = 0.0029499 k( 99) = ( -0.2481562 0.2481562 0.2850113), wk = 0.0029499 k( 100) = ( -0.2542987 0.2542987 0.2788688), wk = 0.0029499 k( 101) = ( -0.2604412 0.2604412 0.2727263), wk = 0.0029499 k( 102) = ( -0.2665838 0.2665838 0.2665838), wk = 0.0029499 k( 103) = ( -0.2665838 0.2665838 0.2665838), wk = 0.0029499 k( 104) = ( -0.2603841 0.2603841 0.2603841), wk = 0.0029499 k( 105) = ( -0.2541845 0.2541845 0.2541845), wk = 0.0029499 k( 106) = ( -0.2479849 0.2479849 0.2479849), wk = 0.0029499 k( 107) = ( -0.2417853 0.2417853 0.2417853), wk = 0.0029499 k( 108) = ( -0.2355856 0.2355856 0.2355856), wk = 0.0029499 k( 109) = ( -0.2293860 0.2293860 0.2293860), wk = 0.0029499 k( 110) = ( -0.2231864 0.2231864 0.2231864), wk = 0.0029499 k( 111) = ( -0.2169868 0.2169868 0.2169868), wk = 0.0029499 k( 112) = ( -0.2107872 0.2107871 0.2107872), wk = 0.0029499 k( 113) = ( -0.2045875 0.2045875 0.2045875), wk = 0.0029499 k( 114) = ( -0.1983879 0.1983879 0.1983879), wk = 0.0029499 k( 115) = ( -0.1921883 0.1921883 0.1921883), wk = 0.0029499 k( 116) = ( -0.1859887 0.1859887 0.1859887), wk = 0.0029499 k( 117) = ( -0.1797890 0.1797890 0.1797890), wk = 0.0029499 k( 118) = ( -0.1735894 0.1735894 0.1735894), wk = 0.0029499 k( 119) = ( -0.1673898 0.1673898 0.1673898), wk = 0.0029499 k( 120) = ( -0.1611902 0.1611902 0.1611902), wk = 0.0029499 k( 121) = ( -0.1549906 0.1549905 0.1549906), wk = 0.0029499 k( 122) = ( -0.1487909 0.1487909 0.1487909), wk = 0.0029499 k( 123) = ( -0.1425913 0.1425913 0.1425913), wk = 0.0029499 k( 124) = ( -0.1363917 0.1363917 0.1363917), wk = 0.0029499 k( 125) = ( -0.1301921 0.1301921 0.1301921), wk = 0.0029499 k( 126) = ( -0.1239924 0.1239924 0.1239924), wk = 0.0029499 k( 127) = ( -0.1177928 0.1177928 0.1177928), wk = 0.0029499 k( 128) = ( -0.1115932 0.1115932 0.1115932), wk = 0.0029499 k( 129) = ( -0.1053936 0.1053936 0.1053936), wk = 0.0029499 k( 130) = ( -0.0991940 0.0991939 0.0991940), wk = 0.0029499 k( 131) = ( -0.0929943 0.0929943 0.0929943), wk = 0.0029499 k( 132) = ( -0.0867947 0.0867947 0.0867947), wk = 0.0029499 k( 133) = ( -0.0805951 0.0805951 0.0805951), wk = 0.0029499 k( 134) = ( -0.0743955 0.0743955 0.0743955), wk = 0.0029499 k( 135) = ( -0.0681958 0.0681958 0.0681958), wk = 0.0029499 k( 136) = ( -0.0619962 0.0619962 0.0619962), wk = 0.0029499 k( 137) = ( -0.0557966 0.0557966 0.0557966), wk = 0.0029499 k( 138) = ( -0.0495970 0.0495970 0.0495970), wk = 0.0029499 k( 139) = ( -0.0433974 0.0433974 0.0433974), wk = 0.0029499 k( 140) = ( -0.0371977 0.0371977 0.0371977), wk = 0.0029499 k( 141) = ( -0.0309981 0.0309981 0.0309981), wk = 0.0029499 k( 142) = ( -0.0247985 0.0247985 0.0247985), wk = 0.0029499 k( 143) = ( -0.0185989 0.0185989 0.0185989), wk = 0.0029499 k( 144) = ( -0.0123992 0.0123992 0.0123992), wk = 0.0029499 k( 145) = ( -0.0061996 0.0061996 0.0061996), wk = 0.0029499 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029499 k( 148) = ( 0.0238095 0.0238095 -0.0238095), wk = 0.0029499 k( 149) = ( 0.0476191 0.0476191 -0.0476190), wk = 0.0029499 k( 150) = ( 0.0714286 0.0714286 -0.0714286), wk = 0.0029499 k( 151) = ( 0.0952381 0.0952381 -0.0952381), wk = 0.0029499 k( 152) = ( 0.1190476 0.1190476 -0.1190476), wk = 0.0029499 k( 153) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0029499 k( 154) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0029499 k( 155) = ( 0.1904762 0.1904762 -0.1904762), wk = 0.0029499 k( 156) = ( 0.2142857 0.2142857 -0.2142857), wk = 0.0029499 k( 157) = ( 0.2380952 0.2380952 -0.2380952), wk = 0.0029499 k( 158) = ( 0.2619048 0.2619048 -0.2619048), wk = 0.0029499 k( 159) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0029499 k( 160) = ( 0.3095238 0.3095238 -0.3095238), wk = 0.0029499 k( 161) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0029499 k( 162) = ( 0.3571429 0.3571429 -0.3571429), wk = 0.0029499 k( 163) = ( 0.3809524 0.3809524 -0.3809524), wk = 0.0029499 k( 164) = ( 0.4047619 0.4047619 -0.4047619), wk = 0.0029499 k( 165) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0029499 k( 166) = ( 0.4523810 0.4523810 -0.4523810), wk = 0.0029499 k( 167) = ( 0.4761905 0.4761905 -0.4761905), wk = 0.0029499 k( 168) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029499 k( 169) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029499 k( 170) = ( 0.4938575 0.5061425 -0.4938575), wk = 0.0029499 k( 171) = ( 0.4877149 0.5122851 -0.4877149), wk = 0.0029499 k( 172) = ( 0.4815724 0.5184276 -0.4815724), wk = 0.0029499 k( 173) = ( 0.4754299 0.5245701 -0.4754299), wk = 0.0029499 k( 174) = ( 0.4692873 0.5307127 -0.4692873), wk = 0.0029499 k( 175) = ( 0.4631448 0.5368552 -0.4631448), wk = 0.0029499 k( 176) = ( 0.4570023 0.5429977 -0.4570023), wk = 0.0029499 k( 177) = ( 0.4508597 0.5491403 -0.4508597), wk = 0.0029499 k( 178) = ( 0.4447172 0.5552828 -0.4447172), wk = 0.0029499 k( 179) = ( 0.4385747 0.5614253 -0.4385747), wk = 0.0029499 k( 180) = ( 0.4324321 0.5675679 -0.4324321), wk = 0.0029499 k( 181) = ( 0.4262896 0.5737104 -0.4262896), wk = 0.0029499 k( 182) = ( 0.4201471 0.5798529 -0.4201471), wk = 0.0029499 k( 183) = ( 0.4140045 0.5859955 -0.4140045), wk = 0.0029499 k( 184) = ( 0.4078620 0.5921380 -0.4078620), wk = 0.0029499 k( 185) = ( 0.4017195 0.5982805 -0.4017195), wk = 0.0029499 k( 186) = ( 0.3955769 0.6044231 -0.3955769), wk = 0.0029499 k( 187) = ( 0.3894344 0.6105656 -0.3894344), wk = 0.0029499 k( 188) = ( 0.3832919 0.6167081 -0.3832919), wk = 0.0029499 k( 189) = ( 0.3771493 0.6228507 -0.3771493), wk = 0.0029499 k( 190) = ( 0.3710068 0.6289932 -0.3710068), wk = 0.0029499 k( 191) = ( 0.3648643 0.6351357 -0.3648643), wk = 0.0029499 k( 192) = ( 0.3587218 0.6412783 -0.3587218), wk = 0.0029499 k( 193) = ( 0.3525792 0.6474208 -0.3525792), wk = 0.0029499 k( 194) = ( 0.3464367 0.6535633 -0.3464367), wk = 0.0029499 k( 195) = ( 0.3402942 0.6597059 -0.3402942), wk = 0.0029499 k( 196) = ( 0.3341516 0.6658484 -0.3341516), wk = 0.0029499 k( 197) = ( 0.3280091 0.6719909 -0.3280091), wk = 0.0029499 k( 198) = ( 0.3218665 0.6781335 -0.3218665), wk = 0.0029499 k( 199) = ( 0.3157240 0.6842760 -0.3157240), wk = 0.0029499 k( 200) = ( 0.3095815 0.6904185 -0.3095815), wk = 0.0029499 k( 201) = ( 0.3034389 0.6965611 -0.3034390), wk = 0.0029499 k( 202) = ( 0.2972964 0.7027036 -0.2972964), wk = 0.0029499 k( 203) = ( 0.2911539 0.7088461 -0.2911539), wk = 0.0029499 k( 204) = ( 0.2850113 0.7149887 -0.2850114), wk = 0.0029499 k( 205) = ( 0.2788688 0.7211312 -0.2788688), wk = 0.0029499 k( 206) = ( 0.2727263 0.7272737 -0.2727263), wk = 0.0029499 k( 207) = ( 0.2665838 0.7334162 -0.2665838), wk = 0.0029499 k( 208) = ( 0.2665838 0.7334162 -0.2665838), wk = 0.0029499 k( 209) = ( 0.2423489 0.7121966 -0.2423489), wk = 0.0029499 k( 210) = ( 0.2181140 0.6909769 -0.2181140), wk = 0.0029499 k( 211) = ( 0.1938791 0.6697573 -0.1938791), wk = 0.0029499 k( 212) = ( 0.1696442 0.6485376 -0.1696442), wk = 0.0029499 k( 213) = ( 0.1454093 0.6273180 -0.1454093), wk = 0.0029499 k( 214) = ( 0.1211744 0.6060983 -0.1211744), wk = 0.0029499 k( 215) = ( 0.0969395 0.5848786 -0.0969395), wk = 0.0029499 k( 216) = ( 0.0727047 0.5636590 -0.0727047), wk = 0.0029499 k( 217) = ( 0.0484698 0.5424393 -0.0484698), wk = 0.0029499 k( 218) = ( 0.0242349 0.5212197 -0.0242349), wk = 0.0029499 k( 219) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029499 k( 220) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029499 k( 221) = ( 0.0060976 0.4939024 0.0060976), wk = 0.0029499 k( 222) = ( 0.0121951 0.4878049 0.0121951), wk = 0.0029499 k( 223) = ( 0.0182927 0.4817073 0.0182927), wk = 0.0029499 k( 224) = ( 0.0243902 0.4756098 0.0243902), wk = 0.0029499 k( 225) = ( 0.0304878 0.4695122 0.0304878), wk = 0.0029499 k( 226) = ( 0.0365854 0.4634146 0.0365854), wk = 0.0029499 k( 227) = ( 0.0426829 0.4573171 0.0426829), wk = 0.0029499 k( 228) = ( 0.0487805 0.4512195 0.0487805), wk = 0.0029499 k( 229) = ( 0.0548780 0.4451219 0.0548780), wk = 0.0029499 k( 230) = ( 0.0609756 0.4390244 0.0609756), wk = 0.0029499 k( 231) = ( 0.0670732 0.4329268 0.0670732), wk = 0.0029499 k( 232) = ( 0.0731707 0.4268293 0.0731707), wk = 0.0029499 k( 233) = ( 0.0792683 0.4207317 0.0792683), wk = 0.0029499 k( 234) = ( 0.0853658 0.4146341 0.0853658), wk = 0.0029499 k( 235) = ( 0.0914634 0.4085366 0.0914634), wk = 0.0029499 k( 236) = ( 0.0975610 0.4024390 0.0975610), wk = 0.0029499 k( 237) = ( 0.1036585 0.3963415 0.1036585), wk = 0.0029499 k( 238) = ( 0.1097561 0.3902439 0.1097561), wk = 0.0029499 k( 239) = ( 0.1158537 0.3841463 0.1158537), wk = 0.0029499 k( 240) = ( 0.1219512 0.3780488 0.1219512), wk = 0.0029499 k( 241) = ( 0.1280488 0.3719512 0.1280488), wk = 0.0029499 k( 242) = ( 0.1341463 0.3658537 0.1341463), wk = 0.0029499 k( 243) = ( 0.1402439 0.3597561 0.1402439), wk = 0.0029499 k( 244) = ( 0.1463415 0.3536585 0.1463415), wk = 0.0029499 k( 245) = ( 0.1524390 0.3475610 0.1524390), wk = 0.0029499 k( 246) = ( 0.1585366 0.3414634 0.1585366), wk = 0.0029499 k( 247) = ( 0.1646342 0.3353659 0.1646341), wk = 0.0029499 k( 248) = ( 0.1707317 0.3292683 0.1707317), wk = 0.0029499 k( 249) = ( 0.1768293 0.3231707 0.1768293), wk = 0.0029499 k( 250) = ( 0.1829268 0.3170732 0.1829268), wk = 0.0029499 k( 251) = ( 0.1890244 0.3109756 0.1890244), wk = 0.0029499 k( 252) = ( 0.1951219 0.3048781 0.1951219), wk = 0.0029499 k( 253) = ( 0.2012195 0.2987805 0.2012195), wk = 0.0029499 k( 254) = ( 0.2073171 0.2926829 0.2073171), wk = 0.0029499 k( 255) = ( 0.2134146 0.2865854 0.2134146), wk = 0.0029499 k( 256) = ( 0.2195122 0.2804878 0.2195122), wk = 0.0029499 k( 257) = ( 0.2256098 0.2743902 0.2256098), wk = 0.0029499 k( 258) = ( 0.2317073 0.2682927 0.2317073), wk = 0.0029499 k( 259) = ( 0.2378049 0.2621951 0.2378049), wk = 0.0029499 k( 260) = ( 0.2439024 0.2560976 0.2439024), wk = 0.0029499 k( 261) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 262) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 k( 263) = ( 0.2727273 0.2727273 0.2242575), wk = 0.0029499 k( 264) = ( 0.2954545 0.2954546 0.1985150), wk = 0.0029499 k( 265) = ( 0.3181818 0.3181818 0.1727725), wk = 0.0029499 k( 266) = ( 0.3409091 0.3409091 0.1470300), wk = 0.0029499 k( 267) = ( 0.3636364 0.3636364 0.1212875), wk = 0.0029499 k( 268) = ( 0.3863636 0.3863636 0.0955450), wk = 0.0029499 k( 269) = ( 0.4090909 0.4090909 0.0698025), wk = 0.0029499 k( 270) = ( 0.4318182 0.4318182 0.0440600), wk = 0.0029499 k( 271) = ( 0.4545455 0.4545455 0.0183175), wk = 0.0029499 k( 272) = ( 0.4772727 0.4772727 -0.0074250), wk = 0.0029499 k( 273) = ( 0.5000000 0.5000000 -0.0331675), wk = 0.0029499 k( 274) = ( 0.5000000 0.5000000 -0.0331675), wk = 0.0029499 k( 275) = ( 0.5000000 0.5000000 -0.0419757), wk = 0.0029499 k( 276) = ( 0.5000000 0.5000000 -0.0507838), wk = 0.0029499 k( 277) = ( 0.5000000 0.5000000 -0.0595920), wk = 0.0029499 k( 278) = ( 0.5000000 0.5000000 -0.0684002), wk = 0.0029499 k( 279) = ( 0.5000000 0.5000000 -0.0772083), wk = 0.0029499 k( 280) = ( 0.5000000 0.5000000 -0.0860165), wk = 0.0029499 k( 281) = ( 0.5000000 0.5000000 -0.0948246), wk = 0.0029499 k( 282) = ( 0.5000000 0.5000000 -0.1036328), wk = 0.0029499 k( 283) = ( 0.5000000 0.5000000 -0.1124410), wk = 0.0029499 k( 284) = ( 0.5000000 0.5000000 -0.1212491), wk = 0.0029499 k( 285) = ( 0.5000000 0.5000000 -0.1300573), wk = 0.0029499 k( 286) = ( 0.5000000 0.5000000 -0.1388654), wk = 0.0029499 k( 287) = ( 0.5000000 0.5000000 -0.1476736), wk = 0.0029499 k( 288) = ( 0.5000000 0.5000000 -0.1564818), wk = 0.0029499 k( 289) = ( 0.5000000 0.5000000 -0.1652899), wk = 0.0029499 k( 290) = ( 0.5000000 0.5000000 -0.1740981), wk = 0.0029499 k( 291) = ( 0.5000000 0.5000000 -0.1829062), wk = 0.0029499 k( 292) = ( 0.5000000 0.5000000 -0.1917144), wk = 0.0029499 k( 293) = ( 0.5000000 0.5000000 -0.2005226), wk = 0.0029499 k( 294) = ( 0.5000000 0.5000000 -0.2093307), wk = 0.0029499 k( 295) = ( 0.5000000 0.5000000 -0.2181389), wk = 0.0029499 k( 296) = ( 0.5000000 0.5000000 -0.2269470), wk = 0.0029499 k( 297) = ( 0.5000000 0.5000000 -0.2357552), wk = 0.0029499 k( 298) = ( 0.5000000 0.5000000 -0.2445634), wk = 0.0029499 k( 299) = ( 0.5000000 0.5000000 -0.2533715), wk = 0.0029499 k( 300) = ( 0.5000000 0.5000000 -0.2621797), wk = 0.0029499 k( 301) = ( 0.5000000 0.5000000 -0.2709878), wk = 0.0029499 k( 302) = ( 0.5000000 0.5000000 -0.2797960), wk = 0.0029499 k( 303) = ( 0.5000000 0.5000000 -0.2886042), wk = 0.0029499 k( 304) = ( 0.5000000 0.5000000 -0.2974123), wk = 0.0029499 k( 305) = ( 0.5000000 0.5000000 -0.3062205), wk = 0.0029499 k( 306) = ( 0.5000000 0.5000000 -0.3150286), wk = 0.0029499 k( 307) = ( 0.5000000 0.5000000 -0.3238368), wk = 0.0029499 k( 308) = ( 0.5000000 0.5000000 -0.3326450), wk = 0.0029499 k( 309) = ( 0.5000000 0.5000000 -0.3414531), wk = 0.0029499 k( 310) = ( 0.5000000 0.5000000 -0.3502613), wk = 0.0029499 k( 311) = ( 0.5000000 0.5000000 -0.3590694), wk = 0.0029499 k( 312) = ( 0.5000000 0.5000000 -0.3678776), wk = 0.0029499 k( 313) = ( 0.5000000 0.5000000 -0.3766858), wk = 0.0029499 k( 314) = ( 0.5000000 0.5000000 -0.3854939), wk = 0.0029499 k( 315) = ( 0.5000000 0.5000000 -0.3943021), wk = 0.0029499 k( 316) = ( 0.5000000 0.5000000 -0.4031102), wk = 0.0029499 k( 317) = ( 0.5000000 0.5000000 -0.4119184), wk = 0.0029499 k( 318) = ( 0.5000000 0.5000000 -0.4207266), wk = 0.0029499 k( 319) = ( 0.5000000 0.5000000 -0.4295347), wk = 0.0029499 k( 320) = ( 0.5000000 0.5000000 -0.4383429), wk = 0.0029499 k( 321) = ( 0.5000000 0.5000000 -0.4471510), wk = 0.0029499 k( 322) = ( 0.5000000 0.5000000 -0.4559592), wk = 0.0029499 k( 323) = ( 0.5000000 0.5000000 -0.4647674), wk = 0.0029499 k( 324) = ( 0.5000000 0.5000000 -0.4735755), wk = 0.0029499 k( 325) = ( 0.5000000 0.5000000 -0.4823837), wk = 0.0029499 k( 326) = ( 0.5000000 0.5000000 -0.4911918), wk = 0.0029499 k( 327) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0029499 k( 328) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029499 k( 329) = ( 0.0227273 0.0227273 0.4772727), wk = 0.0029499 k( 330) = ( 0.0454546 0.0454546 0.4545455), wk = 0.0029499 k( 331) = ( 0.0681818 0.0681818 0.4318182), wk = 0.0029499 k( 332) = ( 0.0909091 0.0909091 0.4090909), wk = 0.0029499 k( 333) = ( 0.1136364 0.1136364 0.3863636), wk = 0.0029499 k( 334) = ( 0.1363636 0.1363636 0.3636364), wk = 0.0029499 k( 335) = ( 0.1590909 0.1590909 0.3409091), wk = 0.0029499 k( 336) = ( 0.1818182 0.1818182 0.3181818), wk = 0.0029499 k( 337) = ( 0.2045454 0.2045455 0.2954545), wk = 0.0029499 k( 338) = ( 0.2272727 0.2272727 0.2727273), wk = 0.0029499 k( 339) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029499 Dense grid: 40811 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 33071 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 186, 44) NL pseudopotentials 0.14 Mb ( 93, 100) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 851) G-vector shells 0.00 Mb ( 412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 186, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 100, 2, 44) The potential is recalculated from file : ./TlAgTe2.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 45.5 secs Computing kpt #: 2 total cpu time spent up to now is 48.2 secs Computing kpt #: 3 total cpu time spent up to now is 50.9 secs Computing kpt #: 4 total cpu time spent up to now is 53.6 secs Computing kpt #: 5 total cpu time spent up to now is 56.0 secs Computing kpt #: 6 total cpu time spent up to now is 58.7 secs Computing kpt #: 7 total cpu time spent up to now is 61.2 secs Computing kpt #: 8 total cpu time spent up to now is 63.8 secs Computing kpt #: 9 total cpu time spent up to now is 66.0 secs Computing kpt #: 10 total cpu time spent up to now is 68.3 secs Computing kpt #: 11 total cpu time spent up to now is 70.4 secs Computing kpt #: 12 total cpu time spent up to now is 72.5 secs Computing kpt #: 13 total cpu time spent up to now is 74.6 secs Computing kpt #: 14 total cpu time spent up to now is 76.6 secs Computing kpt #: 15 total cpu time spent up to now is 78.7 secs Computing kpt #: 16 total cpu time spent up to now is 80.7 secs Computing kpt #: 17 total cpu time spent up to now is 82.7 secs Computing kpt #: 18 total cpu time spent up to now is 84.7 secs Computing kpt #: 19 total cpu time spent up to now is 86.6 secs Computing kpt #: 20 total cpu time spent up to now is 88.6 secs Computing kpt #: 21 total cpu time spent up to now is 90.6 secs Computing kpt #: 22 total cpu time spent up to now is 92.6 secs Computing kpt #: 23 total cpu time spent up to now is 94.6 secs Computing kpt #: 24 total cpu time spent up to now is 96.5 secs Computing kpt #: 25 total cpu time spent up to now is 98.5 secs Computing kpt #: 26 total cpu time spent up to now is 100.4 secs Computing kpt #: 27 total cpu time spent up to now is 102.4 secs Computing kpt #: 28 total cpu time spent up to now is 104.4 secs Computing kpt #: 29 total cpu time spent up to now is 106.4 secs Computing kpt #: 30 total cpu time spent up to now is 108.3 secs Computing kpt #: 31 total cpu time spent up to now is 110.3 secs Computing kpt #: 32 total cpu time spent up to now is 112.3 secs Computing kpt #: 33 total cpu time spent up to now is 114.4 secs Computing kpt #: 34 total cpu time spent up to now is 116.5 secs Computing kpt #: 35 total cpu time spent up to now is 118.5 secs Computing kpt #: 36 total cpu time spent up to now is 120.6 secs Computing kpt #: 37 total cpu time spent up to now is 122.7 secs Computing kpt #: 38 total cpu time spent up to now is 124.7 secs Computing kpt #: 39 total cpu time spent up to now is 126.7 secs Computing kpt #: 40 total cpu time spent up to now is 128.6 secs Computing kpt #: 41 total cpu time spent up to now is 130.4 secs Computing kpt #: 42 total cpu time spent up to now is 132.1 secs Computing kpt #: 43 total cpu time spent up to now is 133.8 secs Computing kpt #: 44 total cpu time spent up to now is 135.4 secs Computing kpt #: 45 total cpu time spent up to now is 137.1 secs Computing kpt #: 46 total cpu time spent up to now is 138.7 secs Computing kpt #: 47 total cpu time spent up to now is 140.4 secs Computing kpt #: 48 total cpu time spent up to now is 142.0 secs Computing kpt #: 49 total cpu time spent up to now is 143.6 secs Computing kpt #: 50 total cpu time spent up to now is 145.2 secs Computing kpt #: 51 total cpu time spent up to now is 146.8 secs Computing kpt #: 52 total cpu time spent up to now is 148.4 secs Computing kpt #: 53 total cpu time spent up to now is 150.0 secs Computing kpt #: 54 total cpu time spent up to now is 151.6 secs Computing kpt #: 55 total cpu time spent up to now is 153.2 secs Computing kpt #: 56 total cpu time spent up to now is 154.8 secs Computing kpt #: 57 total cpu time spent up to now is 156.4 secs Computing kpt #: 58 total cpu time spent up to now is 157.9 secs Computing kpt #: 59 total cpu time spent up to now is 159.5 secs Computing kpt #: 60 total cpu time spent up to now is 161.3 secs Computing kpt #: 61 total cpu time spent up to now is 162.9 secs Computing kpt #: 62 total cpu time spent up to now is 164.5 secs Computing kpt #: 63 total cpu time spent up to now is 166.1 secs Computing kpt #: 64 total cpu time spent up to now is 167.7 secs Computing kpt #: 65 total cpu time spent up to now is 169.5 secs Computing kpt #: 66 total cpu time spent up to now is 171.1 secs Computing kpt #: 67 total cpu time spent up to now is 172.8 secs Computing kpt #: 68 total cpu time spent up to now is 174.5 secs Computing kpt #: 69 total cpu time spent up to now is 176.2 secs Computing kpt #: 70 total cpu time spent up to now is 177.8 secs Computing kpt #: 71 total cpu time spent up to now is 179.4 secs Computing kpt #: 72 total cpu time spent up to now is 181.1 secs Computing kpt #: 73 total cpu time spent up to now is 182.7 secs Computing kpt #: 74 total cpu time spent up to now is 184.3 secs Computing kpt #: 75 total cpu time spent up to now is 185.9 secs Computing kpt #: 76 total cpu time spent up to now is 187.6 secs Computing kpt #: 77 total cpu time spent up to now is 189.2 secs Computing kpt #: 78 total cpu time spent up to now is 190.8 secs Computing kpt #: 79 total cpu time spent up to now is 192.4 secs Computing kpt #: 80 total cpu time spent up to now is 194.1 secs Computing kpt #: 81 total cpu time spent up to now is 195.7 secs Computing kpt #: 82 total cpu time spent up to now is 197.4 secs Computing kpt #: 83 total cpu time spent up to now is 199.1 secs Computing kpt #: 84 total cpu time spent up to now is 200.8 secs Computing kpt #: 85 total cpu time spent up to now is 202.7 secs Computing kpt #: 86 total cpu time spent up to now is 204.6 secs Computing kpt #: 87 total cpu time spent up to now is 206.6 secs Computing kpt #: 88 total cpu time spent up to now is 209.9 secs Computing kpt #: 89 total cpu time spent up to now is 212.9 secs Computing kpt #: 90 total cpu time spent up to now is 215.1 secs Computing kpt #: 91 total cpu time spent up to now is 217.1 secs Computing kpt #: 92 total cpu time spent up to now is 219.1 secs Computing kpt #: 93 total cpu time spent up to now is 221.0 secs Computing kpt #: 94 total cpu time spent up to now is 223.1 secs Computing kpt #: 95 total cpu time spent up to now is 225.1 secs Computing kpt #: 96 total cpu time spent up to now is 227.2 secs Computing kpt #: 97 total cpu time spent up to now is 229.3 secs Computing kpt #: 98 total cpu time spent up to now is 231.4 secs Computing kpt #: 99 total cpu time spent up to now is 233.6 secs Computing kpt #: 100 total cpu time spent up to now is 235.8 secs Computing kpt #: 101 total cpu time spent up to now is 237.8 secs Computing kpt #: 102 total cpu time spent up to now is 240.0 secs Computing kpt #: 103 total cpu time spent up to now is 242.1 secs Computing kpt #: 104 total cpu time spent up to now is 244.2 secs Computing kpt #: 105 total cpu time spent up to now is 246.2 secs Computing kpt #: 106 total cpu time spent up to now is 248.3 secs Computing kpt #: 107 total cpu time spent up to now is 250.5 secs Computing kpt #: 108 total cpu time spent up to now is 252.5 secs Computing kpt #: 109 total cpu time spent up to now is 254.6 secs Computing kpt #: 110 total cpu time spent up to now is 256.6 secs Computing kpt #: 111 total cpu time spent up to now is 258.7 secs Computing kpt #: 112 total cpu time spent up to now is 260.7 secs Computing kpt #: 113 total cpu time spent up to now is 262.7 secs Computing kpt #: 114 total cpu time spent up to now is 264.8 secs Computing kpt #: 115 total cpu time spent up to now is 266.9 secs Computing kpt #: 116 total cpu time spent up to now is 269.0 secs Computing kpt #: 117 total cpu time spent up to now is 271.1 secs Computing kpt #: 118 total cpu time spent up to now is 273.2 secs Computing kpt #: 119 total cpu time spent up to now is 275.2 secs Computing kpt #: 120 total cpu time spent up to now is 277.3 secs Computing kpt #: 121 total cpu time spent up to now is 279.3 secs Computing kpt #: 122 total cpu time spent up to now is 281.4 secs Computing kpt #: 123 total cpu time spent up to now is 283.6 secs Computing kpt #: 124 total cpu time spent up to now is 285.8 secs Computing kpt #: 125 total cpu time spent up to now is 287.9 secs Computing kpt #: 126 total cpu time spent up to now is 290.0 secs Computing kpt #: 127 total cpu time spent up to now is 292.2 secs Computing kpt #: 128 total cpu time spent up to now is 295.2 secs Computing kpt #: 129 total cpu time spent up to now is 298.2 secs Computing kpt #: 130 total cpu time spent up to now is 300.9 secs Computing kpt #: 131 total cpu time spent up to now is 303.6 secs Computing kpt #: 132 total cpu time spent up to now is 306.2 secs Computing kpt #: 133 total cpu time spent up to now is 308.9 secs Computing kpt #: 134 total cpu time spent up to now is 311.2 secs Computing kpt #: 135 total cpu time spent up to now is 313.8 secs Computing kpt #: 136 total cpu time spent up to now is 316.3 secs Computing kpt #: 137 total cpu time spent up to now is 319.0 secs Computing kpt #: 138 total cpu time spent up to now is 321.7 secs Computing kpt #: 139 total cpu time spent up to now is 324.3 secs Computing kpt #: 140 total cpu time spent up to now is 326.9 secs Computing kpt #: 141 total cpu time spent up to now is 329.5 secs Computing kpt #: 142 total cpu time spent up to now is 332.2 secs Computing kpt #: 143 total cpu time spent up to now is 334.9 secs Computing kpt #: 144 total cpu time spent up to now is 337.6 secs Computing kpt #: 145 total cpu time spent up to now is 339.8 secs Computing kpt #: 146 total cpu time spent up to now is 342.3 secs Computing kpt #: 147 total cpu time spent up to now is 345.0 secs Computing kpt #: 148 total cpu time spent up to now is 347.6 secs Computing kpt #: 149 total cpu time spent up to now is 349.9 secs Computing kpt #: 150 total cpu time spent up to now is 352.5 secs Computing kpt #: 151 total cpu time spent up to now is 355.2 secs Computing kpt #: 152 total cpu time spent up to now is 357.8 secs Computing kpt #: 153 total cpu time spent up to now is 360.3 secs Computing kpt #: 154 total cpu time spent up to now is 362.9 secs Computing kpt #: 155 total cpu time spent up to now is 365.3 secs Computing kpt #: 156 total cpu time spent up to now is 367.7 secs Computing kpt #: 157 total cpu time spent up to now is 370.1 secs Computing kpt #: 158 total cpu time spent up to now is 372.9 secs Computing kpt #: 159 total cpu time spent up to now is 375.6 secs Computing kpt #: 160 total cpu time spent up to now is 378.3 secs Computing kpt #: 161 total cpu time spent up to now is 380.5 secs Computing kpt #: 162 total cpu time spent up to now is 382.7 secs Computing kpt #: 163 total cpu time spent up to now is 384.9 secs Computing kpt #: 164 total cpu time spent up to now is 387.5 secs Computing kpt #: 165 total cpu time spent up to now is 389.7 secs Computing kpt #: 166 total cpu time spent up to now is 392.1 secs Computing kpt #: 167 total cpu time spent up to now is 394.3 secs Computing kpt #: 168 total cpu time spent up to now is 397.3 secs Computing kpt #: 169 total cpu time spent up to now is 400.3 secs Computing kpt #: 170 total cpu time spent up to now is 402.6 secs Computing kpt #: 171 total cpu time spent up to now is 404.9 secs Computing kpt #: 172 total cpu time spent up to now is 407.0 secs Computing kpt #: 173 total cpu time spent up to now is 409.8 secs Computing kpt #: 174 total cpu time spent up to now is 411.8 secs Computing kpt #: 175 total cpu time spent up to now is 413.9 secs Computing kpt #: 176 total cpu time spent up to now is 416.0 secs Computing kpt #: 177 total cpu time spent up to now is 418.3 secs Computing kpt #: 178 total cpu time spent up to now is 420.4 secs Computing kpt #: 179 total cpu time spent up to now is 422.6 secs Computing kpt #: 180 total cpu time spent up to now is 424.8 secs Computing kpt #: 181 total cpu time spent up to now is 426.9 secs Computing kpt #: 182 total cpu time spent up to now is 428.9 secs Computing kpt #: 183 total cpu time spent up to now is 430.9 secs Computing kpt #: 184 total cpu time spent up to now is 432.9 secs Computing kpt #: 185 total cpu time spent up to now is 435.1 secs Computing kpt #: 186 total cpu time spent up to now is 437.2 secs Computing kpt #: 187 total cpu time spent up to now is 439.3 secs Computing kpt #: 188 total cpu time spent up to now is 441.3 secs Computing kpt #: 189 total cpu time spent up to now is 443.3 secs Computing kpt #: 190 total cpu time spent up to now is 445.6 secs Computing kpt #: 191 total cpu time spent up to now is 447.8 secs Computing kpt #: 192 total cpu time spent up to now is 449.9 secs Computing kpt #: 193 total cpu time spent up to now is 452.5 secs Computing kpt #: 194 total cpu time spent up to now is 454.6 secs Computing kpt #: 195 total cpu time spent up to now is 457.3 secs Computing kpt #: 196 total cpu time spent up to now is 459.4 secs Computing kpt #: 197 total cpu time spent up to now is 462.1 secs Computing kpt #: 198 total cpu time spent up to now is 464.7 secs Computing kpt #: 199 total cpu time spent up to now is 467.4 secs Computing kpt #: 200 total cpu time spent up to now is 470.8 secs Computing kpt #: 201 total cpu time spent up to now is 474.0 secs Computing kpt #: 202 total cpu time spent up to now is 477.3 secs Computing kpt #: 203 total cpu time spent up to now is 479.4 secs Computing kpt #: 204 total cpu time spent up to now is 482.1 secs Computing kpt #: 205 total cpu time spent up to now is 484.6 secs Computing kpt #: 206 total cpu time spent up to now is 486.6 secs Computing kpt #: 207 total cpu time spent up to now is 488.8 secs Computing kpt #: 208 total cpu time spent up to now is 490.8 secs Computing kpt #: 209 total cpu time spent up to now is 492.8 secs Computing kpt #: 210 total cpu time spent up to now is 495.1 secs Computing kpt #: 211 total cpu time spent up to now is 497.6 secs Computing kpt #: 212 total cpu time spent up to now is 500.1 secs Computing kpt #: 213 total cpu time spent up to now is 502.2 secs Computing kpt #: 214 total cpu time spent up to now is 504.7 secs Computing kpt #: 215 total cpu time spent up to now is 508.1 secs Computing kpt #: 216 total cpu time spent up to now is 510.9 secs Computing kpt #: 217 total cpu time spent up to now is 513.4 secs Computing kpt #: 218 total cpu time spent up to now is 515.7 secs Computing kpt #: 219 total cpu time spent up to now is 518.3 secs Computing kpt #: 220 total cpu time spent up to now is 520.8 secs Computing kpt #: 221 total cpu time spent up to now is 523.3 secs Computing kpt #: 222 total cpu time spent up to now is 525.6 secs Computing kpt #: 223 total cpu time spent up to now is 527.6 secs Computing kpt #: 224 total cpu time spent up to now is 529.7 secs Computing kpt #: 225 total cpu time spent up to now is 531.8 secs Computing kpt #: 226 total cpu time spent up to now is 533.7 secs Computing kpt #: 227 total cpu time spent up to now is 535.9 secs Computing kpt #: 228 total cpu time spent up to now is 537.9 secs Computing kpt #: 229 total cpu time spent up to now is 539.8 secs Computing kpt #: 230 total cpu time spent up to now is 541.8 secs Computing kpt #: 231 total cpu time spent up to now is 543.7 secs Computing kpt #: 232 total cpu time spent up to now is 545.6 secs Computing kpt #: 233 total cpu time spent up to now is 547.6 secs Computing kpt #: 234 total cpu time spent up to now is 549.6 secs Computing kpt #: 235 total cpu time spent up to now is 551.6 secs Computing kpt #: 236 total cpu time spent up to now is 553.6 secs Computing kpt #: 237 total cpu time spent up to now is 555.6 secs Computing kpt #: 238 total cpu time spent up to now is 557.5 secs Computing kpt #: 239 total cpu time spent up to now is 559.4 secs Computing kpt #: 240 total cpu time spent up to now is 561.3 secs Computing kpt #: 241 total cpu time spent up to now is 563.2 secs Computing kpt #: 242 total cpu time spent up to now is 565.0 secs Computing kpt #: 243 total cpu time spent up to now is 566.8 secs Computing kpt #: 244 total cpu time spent up to now is 568.4 secs Computing kpt #: 245 total cpu time spent up to now is 570.1 secs Computing kpt #: 246 total cpu time spent up to now is 571.8 secs Computing kpt #: 247 total cpu time spent up to now is 573.4 secs Computing kpt #: 248 total cpu time spent up to now is 575.1 secs Computing kpt #: 249 total cpu time spent up to now is 576.7 secs Computing kpt #: 250 total cpu time spent up to now is 578.4 secs Computing kpt #: 251 total cpu time spent up to now is 580.0 secs Computing kpt #: 252 total cpu time spent up to now is 581.6 secs Computing kpt #: 253 total cpu time spent up to now is 583.2 secs Computing kpt #: 254 total cpu time spent up to now is 584.8 secs Computing kpt #: 255 total cpu time spent up to now is 586.4 secs Computing kpt #: 256 total cpu time spent up to now is 588.0 secs Computing kpt #: 257 total cpu time spent up to now is 589.7 secs Computing kpt #: 258 total cpu time spent up to now is 591.3 secs Computing kpt #: 259 total cpu time spent up to now is 592.8 secs Computing kpt #: 260 total cpu time spent up to now is 594.5 secs Computing kpt #: 261 total cpu time spent up to now is 596.0 secs Computing kpt #: 262 total cpu time spent up to now is 597.7 secs Computing kpt #: 263 total cpu time spent up to now is 599.3 secs Computing kpt #: 264 total cpu time spent up to now is 600.9 secs Computing kpt #: 265 total cpu time spent up to now is 602.5 secs Computing kpt #: 266 total cpu time spent up to now is 604.0 secs Computing kpt #: 267 total cpu time spent up to now is 605.6 secs Computing kpt #: 268 total cpu time spent up to now is 607.3 secs Computing kpt #: 269 total cpu time spent up to now is 609.0 secs Computing kpt #: 270 total cpu time spent up to now is 610.6 secs Computing kpt #: 271 total cpu time spent up to now is 612.2 secs Computing kpt #: 272 total cpu time spent up to now is 613.8 secs Computing kpt #: 273 total cpu time spent up to now is 615.4 secs Computing kpt #: 274 total cpu time spent up to now is 617.0 secs Computing kpt #: 275 total cpu time spent up to now is 618.7 secs Computing kpt #: 276 total cpu time spent up to now is 620.3 secs Computing kpt #: 277 total cpu time spent up to now is 622.0 secs Computing kpt #: 278 total cpu time spent up to now is 623.5 secs Computing kpt #: 279 total cpu time spent up to now is 625.2 secs Computing kpt #: 280 total cpu time spent up to now is 626.8 secs Computing kpt #: 281 total cpu time spent up to now is 628.3 secs Computing kpt #: 282 total cpu time spent up to now is 629.9 secs Computing kpt #: 283 total cpu time spent up to now is 631.5 secs Computing kpt #: 284 total cpu time spent up to now is 633.1 secs Computing kpt #: 285 total cpu time spent up to now is 634.7 secs Computing kpt #: 286 total cpu time spent up to now is 636.3 secs Computing kpt #: 287 total cpu time spent up to now is 638.0 secs Computing kpt #: 288 total cpu time spent up to now is 639.6 secs Computing kpt #: 289 total cpu time spent up to now is 641.2 secs Computing kpt #: 290 total cpu time spent up to now is 642.9 secs Computing kpt #: 291 total cpu time spent up to now is 644.6 secs Computing kpt #: 292 total cpu time spent up to now is 646.2 secs Computing kpt #: 293 total cpu time spent up to now is 647.8 secs Computing kpt #: 294 total cpu time spent up to now is 649.5 secs Computing kpt #: 295 total cpu time spent up to now is 651.3 secs Computing kpt #: 296 total cpu time spent up to now is 653.0 secs Computing kpt #: 297 total cpu time spent up to now is 655.0 secs Computing kpt #: 298 total cpu time spent up to now is 657.0 secs Computing kpt #: 299 total cpu time spent up to now is 658.9 secs Computing kpt #: 300 total cpu time spent up to now is 661.1 secs Computing kpt #: 301 total cpu time spent up to now is 663.0 secs Computing kpt #: 302 total cpu time spent up to now is 665.0 secs Computing kpt #: 303 total cpu time spent up to now is 667.0 secs Computing kpt #: 304 total cpu time spent up to now is 669.0 secs Computing kpt #: 305 total cpu time spent up to now is 671.0 secs Computing kpt #: 306 total cpu time spent up to now is 673.0 secs Computing kpt #: 307 total cpu time spent up to now is 675.1 secs Computing kpt #: 308 total cpu time spent up to now is 677.1 secs Computing kpt #: 309 total cpu time spent up to now is 679.4 secs Computing kpt #: 310 total cpu time spent up to now is 681.6 secs Computing kpt #: 311 total cpu time spent up to now is 683.7 secs Computing kpt #: 312 total cpu time spent up to now is 685.9 secs Computing kpt #: 313 total cpu time spent up to now is 687.9 secs Computing kpt #: 314 total cpu time spent up to now is 690.0 secs Computing kpt #: 315 total cpu time spent up to now is 692.1 secs Computing kpt #: 316 total cpu time spent up to now is 694.1 secs Computing kpt #: 317 total cpu time spent up to now is 696.1 secs Computing kpt #: 318 total cpu time spent up to now is 698.2 secs Computing kpt #: 319 total cpu time spent up to now is 700.4 secs Computing kpt #: 320 total cpu time spent up to now is 702.5 secs Computing kpt #: 321 total cpu time spent up to now is 704.6 secs Computing kpt #: 322 total cpu time spent up to now is 706.6 secs Computing kpt #: 323 total cpu time spent up to now is 708.8 secs Computing kpt #: 324 total cpu time spent up to now is 710.9 secs Computing kpt #: 325 total cpu time spent up to now is 713.1 secs Computing kpt #: 326 total cpu time spent up to now is 715.3 secs Computing kpt #: 327 total cpu time spent up to now is 719.3 secs Computing kpt #: 328 total cpu time spent up to now is 720.9 secs Computing kpt #: 329 total cpu time spent up to now is 722.5 secs Computing kpt #: 330 total cpu time spent up to now is 724.1 secs Computing kpt #: 331 total cpu time spent up to now is 725.7 secs Computing kpt #: 332 total cpu time spent up to now is 727.3 secs Computing kpt #: 333 total cpu time spent up to now is 728.9 secs Computing kpt #: 334 total cpu time spent up to now is 730.5 secs Computing kpt #: 335 total cpu time spent up to now is 732.1 secs Computing kpt #: 336 total cpu time spent up to now is 733.7 secs Computing kpt #: 337 total cpu time spent up to now is 735.3 secs Computing kpt #: 338 total cpu time spent up to now is 736.9 secs Computing kpt #: 339 total cpu time spent up to now is 738.6 secs ethr = 2.78E-11, avg # of iterations = 28.2 total cpu time spent up to now is 738.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4079 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4740 -4.4740 -3.6464 -3.6464 -2.6579 -2.6579 -2.6154 -2.6154 -2.5484 -2.5484 0.8921 0.8921 2.2852 2.2852 2.3784 2.3784 2.5842 2.5842 2.9121 2.9121 3.3585 3.3585 5.4878 5.4878 6.5933 6.5933 6.7565 6.7565 7.2448 7.2448 7.4685 7.4685 7.7453 7.7453 10.2025 10.2025 12.0760 12.0760 12.5093 12.5093 k = 0.0000 0.0000 0.0256 ( 4077 PWs) bands (ev): -4.7891 -4.7890 -4.7649 -4.7649 -4.4731 -4.4730 -3.6462 -3.6457 -2.6579 -2.6577 -2.6153 -2.6152 -2.5483 -2.5483 0.8926 0.8930 2.2838 2.2870 2.3782 2.3792 2.5823 2.5866 2.9106 2.9136 3.3581 3.3582 5.4802 5.4815 6.5757 6.6050 6.7523 6.7609 7.2280 7.2542 7.4688 7.4695 7.7459 7.7476 10.2090 10.2096 12.0601 12.0741 12.5001 12.5287 k = 0.0000 0.0000 0.0513 ( 4095 PWs) bands (ev): -4.7892 -4.7890 -4.7652 -4.7651 -4.4702 -4.4700 -3.6451 -3.6440 -2.6576 -2.6572 -2.6148 -2.6147 -2.5482 -2.5481 0.8946 0.8955 2.2825 2.2890 2.3786 2.3805 2.5809 2.5895 2.9091 2.9153 3.3572 3.3573 5.4592 5.4615 6.5536 6.6079 6.7464 6.7682 7.2053 7.2542 7.4684 7.4725 7.7514 7.7532 10.2288 10.2301 12.0279 12.0539 12.5019 12.5555 k = 0.0000 0.0000 0.0769 ( 4107 PWs) bands (ev): -4.7892 -4.7889 -4.7655 -4.7655 -4.4654 -4.4651 -3.6431 -3.6414 -2.6570 -2.6564 -2.6140 -2.6138 -2.5479 -2.5479 0.8980 0.8993 2.2814 2.2912 2.3795 2.3823 2.5801 2.5928 2.9077 2.9170 3.3556 3.3558 5.4258 5.4291 6.5273 6.5998 6.7378 6.7803 7.1775 7.2435 7.4607 7.4789 7.7647 7.7651 10.2608 10.2632 11.9813 12.0168 12.5141 12.5855 k = 0.0000 0.0000 0.1025 ( 4119 PWs) bands (ev): -4.7892 -4.7889 -4.7660 -4.7659 -4.4587 -4.4583 -3.6402 -3.6379 -2.6561 -2.6554 -2.6129 -2.6127 -2.5475 -2.5474 0.9028 0.9046 2.2806 2.2938 2.3811 2.3845 2.5800 2.5965 2.9063 2.9190 3.3534 3.3538 5.3817 5.3857 6.4964 6.5800 6.7260 6.7972 7.1452 7.2219 7.4432 7.4853 7.7856 7.7903 10.3036 10.3076 11.9226 11.9652 12.5341 12.6127 k = 0.0000 0.0000 0.1282 ( 4123 PWs) bands (ev): -4.7893 -4.7889 -4.7666 -4.7665 -4.4501 -4.4496 -3.6364 -3.6335 -2.6551 -2.6542 -2.6116 -2.6113 -2.5469 -2.5468 0.9090 0.9113 2.2800 2.2968 2.3834 2.3872 2.5806 2.6007 2.9050 2.9211 3.3507 3.3512 5.3287 5.3332 6.4604 6.5499 6.7107 6.8168 7.1086 7.1902 7.4147 7.4885 7.8187 7.8281 10.3552 10.3613 11.8546 11.9026 12.5590 12.6313 k = 0.0000 0.0000 0.1538 ( 4125 PWs) bands (ev): -4.7894 -4.7889 -4.7673 -4.7672 -4.4395 -4.4389 -3.6317 -3.6282 -2.6537 -2.6528 -2.6100 -2.6096 -2.5461 -2.5459 0.9166 0.9193 2.2797 2.3002 2.3863 2.3903 2.5821 2.6053 2.9036 2.9234 3.3473 3.3481 5.2686 5.2735 6.4190 6.5109 6.6917 6.8370 7.0683 7.1496 7.3763 7.4873 7.8646 7.8776 10.4133 10.4221 11.7805 11.8323 12.5853 12.6384 k = 0.0000 0.0000 0.1794 ( 4121 PWs) bands (ev): -4.7895 -4.7889 -4.7681 -4.7680 -4.4271 -4.4263 -3.6261 -3.6221 -2.6522 -2.6511 -2.6083 -2.6078 -2.5450 -2.5448 0.9254 0.9286 2.2797 2.3041 2.3900 2.3938 2.5844 2.6104 2.9022 2.9260 3.3433 3.3445 5.2030 5.2083 6.3722 6.4642 6.6687 6.8555 7.0250 7.1014 7.3306 7.4820 7.9219 7.9365 10.4750 10.4868 11.7040 11.7579 12.6097 12.6339 k = 0.0000 0.0000 0.2050 ( 4125 PWs) bands (ev): -4.7897 -4.7890 -4.7689 -4.7688 -4.4127 -4.4119 -3.6197 -3.6152 -2.6505 -2.6494 -2.6064 -2.6059 -2.5435 -2.5433 0.9355 0.9391 2.2801 2.3085 2.3944 2.3975 2.5876 2.6159 2.9007 2.9288 3.3388 3.3403 5.1332 5.1390 6.3201 6.4111 6.6415 6.8696 6.9798 7.0468 7.2804 7.4743 7.9879 8.0026 10.5370 10.5517 11.6292 11.6832 12.6173 12.6284 k = 0.0000 0.0000 0.2307 ( 4133 PWs) bands (ev): -4.7900 -4.7892 -4.7698 -4.7696 -4.3966 -4.3956 -3.6124 -3.6075 -2.6486 -2.6474 -2.6046 -2.6040 -2.5416 -2.5414 0.9467 0.9507 2.2807 2.3134 2.3995 2.4016 2.5918 2.6218 2.8990 2.9319 3.3336 3.3356 5.0606 5.0668 6.2633 6.3524 6.6098 6.8731 6.9363 6.9870 7.2298 7.4657 8.0599 8.0737 10.5952 10.6119 11.5611 11.6126 12.5885 12.6382 k = 0.0000 0.0000 0.2563 ( 4133 PWs) bands (ev): -4.7903 -4.7895 -4.7707 -4.7705 -4.3786 -4.3774 -3.6044 -3.5991 -2.6466 -2.6453 -2.6028 -2.6021 -2.5392 -2.5391 0.9589 0.9635 2.2817 2.3190 2.4054 2.4061 2.5971 2.6283 2.8974 2.9353 3.3279 3.3305 4.9861 4.9929 6.2022 6.2891 6.5736 6.8521 6.9045 6.9231 7.1844 7.4571 8.1353 8.1474 10.6445 10.6612 11.5057 11.5508 12.5486 12.6368 k = 0.0000 0.0000 0.2819 ( 4139 PWs) bands (ev): -4.7908 -4.7899 -4.7717 -4.7713 -4.3588 -4.3575 -3.5956 -3.5899 -2.6444 -2.6431 -2.6012 -2.6004 -2.5363 -2.5361 0.9722 0.9772 2.2831 2.3252 2.4108 2.4120 2.6035 2.6352 2.8956 2.9391 3.3216 3.3248 4.9105 4.9181 6.1374 6.2218 6.5329 6.8071 6.8562 6.8782 7.1510 7.4495 8.2118 8.2217 10.6796 10.6928 11.4694 11.5029 12.4997 12.6234 k = 0.0000 0.0000 0.3076 ( 4139 PWs) bands (ev): -4.7914 -4.7904 -4.7725 -4.7721 -4.3373 -4.3359 -3.5861 -3.5800 -2.6421 -2.6408 -2.5998 -2.5989 -2.5327 -2.5326 0.9863 0.9917 2.2849 2.3322 2.4159 2.4196 2.6111 2.6428 2.8936 2.9433 3.3148 3.3188 4.8346 4.8432 6.0696 6.1515 6.4876 6.7542 6.7871 6.8381 7.1340 7.4431 8.2872 8.2944 10.6956 10.7015 11.4566 11.4733 12.4447 12.5982 k = 0.0000 0.0000 0.3332 ( 4139 PWs) bands (ev): -4.7921 -4.7910 -4.7734 -4.7729 -4.3141 -4.3125 -3.5759 -3.5694 -2.6397 -2.6383 -2.5987 -2.5976 -2.5285 -2.5285 1.0012 1.0071 2.2872 2.3398 2.4214 2.4280 2.6198 2.6510 2.8916 2.9480 3.3075 3.3124 4.7589 4.7687 5.9994 6.0787 6.4379 6.6983 6.7169 6.7823 7.1314 7.4382 8.3593 8.3634 10.6874 10.6911 11.4631 11.4662 12.3867 12.5625 k = 0.0000 0.0000 0.3588 ( 4135 PWs) bands (ev): -4.7928 -4.7917 -4.7741 -4.7735 -4.2893 -4.2875 -3.5651 -3.5582 -2.6371 -2.6357 -2.5978 -2.5966 -2.5238 -2.5238 1.0167 1.0231 2.2900 2.3483 2.4273 2.4374 2.6296 2.6599 2.8893 2.9532 3.2999 3.3057 4.6839 4.6951 5.9274 6.0041 6.3837 6.6403 6.6464 6.7158 7.1380 7.4346 8.4256 8.4262 10.6560 10.6690 11.4689 11.4913 12.3289 12.5180 k = 0.0000 0.0000 0.3845 ( 4135 PWs) bands (ev): -4.7937 -4.7925 -4.7749 -4.7742 -4.2629 -4.2609 -3.5536 -3.5464 -2.6344 -2.6330 -2.5973 -2.5958 -2.5186 -2.5185 1.0327 1.0397 2.2933 2.3573 2.4338 2.4478 2.6406 2.6695 2.8869 2.9590 3.2918 3.2986 4.6099 4.6228 5.8541 5.9284 6.3253 6.5763 6.5799 6.6440 7.1496 7.4324 8.4803 8.4837 10.6154 10.6356 11.4842 11.5220 12.2750 12.4665 k = 0.0000 0.0000 0.4101 ( 4139 PWs) bands (ev): -4.7947 -4.7934 -4.7755 -4.7747 -4.2350 -4.2328 -3.5415 -3.5340 -2.6316 -2.6301 -2.5970 -2.5953 -2.5129 -2.5128 1.0492 1.0567 2.2970 2.3670 2.4408 2.4593 2.6527 2.6799 2.8844 2.9655 3.2835 3.2913 4.5373 4.5523 5.7802 5.8520 6.2627 6.5073 6.5157 6.5714 7.1636 7.4310 8.5230 8.5311 10.5731 10.5982 11.5021 11.5482 12.2288 12.4099 k = 0.0000 0.0000 0.4357 ( 4147 PWs) bands (ev): -4.7957 -4.7943 -4.7761 -4.7752 -4.2058 -4.2034 -3.5288 -3.5211 -2.6287 -2.6271 -2.5970 -2.5950 -2.5067 -2.5066 1.0659 1.0740 2.3013 2.3773 2.4484 2.4719 2.6659 2.6912 2.8816 2.9727 3.2749 3.2837 4.4662 4.4838 5.7060 5.7754 6.1964 6.4400 6.4451 6.5028 7.1784 7.4304 8.5519 8.5650 10.5351 10.5629 11.5170 11.5620 12.1934 12.3500 k = 0.0000 0.0000 0.4614 ( 4153 PWs) bands (ev): -4.7967 -4.7953 -4.7766 -4.7757 -4.1752 -4.1726 -3.5156 -3.5076 -2.6255 -2.6239 -2.5972 -2.5949 -2.5003 -2.5002 1.0829 1.0915 2.3061 2.3881 2.4567 2.4858 2.6800 2.7034 2.8788 2.9809 3.2663 3.2761 4.3971 4.4176 5.6321 5.6991 6.1266 6.3676 6.3747 6.4398 7.1932 7.4300 8.5644 8.5831 10.5057 10.5348 11.5248 11.5587 12.1705 12.2889 k = 0.0000 0.0000 0.4870 ( 4153 PWs) bands (ev): -4.7978 -4.7963 -4.7771 -4.7761 -4.1434 -4.1405 -3.5018 -3.4937 -2.6223 -2.6205 -2.5975 -2.5949 -2.4937 -2.4936 1.0999 1.1093 2.3113 2.3992 2.4656 2.5009 2.6951 2.7167 2.8759 2.9900 3.2577 3.2683 4.3299 4.3539 5.5589 5.6234 6.0539 6.2859 6.3117 6.3810 7.2072 7.4296 8.5590 8.5836 10.4876 10.5172 11.5233 11.5376 12.1584 12.2282 k = 0.0000 0.0000 0.5126 ( 4153 PWs) bands (ev): -4.7988 -4.7973 -4.7776 -4.7765 -4.1105 -4.1073 -3.4876 -3.4792 -2.6188 -2.6170 -2.5979 -2.5950 -2.4869 -2.4868 1.1169 1.1270 2.3171 2.4106 2.4752 2.5172 2.7111 2.7310 2.8731 3.0002 3.2494 3.2606 4.2650 4.2930 5.4867 5.5487 5.9788 6.2021 6.2508 6.3249 7.2200 7.4287 8.5349 8.5654 10.4817 10.5118 11.5023 11.5115 12.1530 12.1696 k = 0.0000 0.0000 0.5382 ( 4157 PWs) bands (ev): -4.7998 -4.7983 -4.7780 -4.7768 -4.0766 -4.0732 -3.4728 -3.4643 -2.6152 -2.6133 -2.5984 -2.5951 -2.4801 -2.4801 1.1339 1.1448 2.3233 2.4220 2.4853 2.5344 2.7278 2.7464 2.8705 3.0116 3.2415 3.2530 4.2023 4.2351 5.4159 5.4753 5.9020 6.1176 6.1922 6.2708 7.2312 7.4270 8.4924 8.5287 10.4874 10.5189 11.4579 11.4895 12.1144 12.1494 k = 0.0000 0.0000 0.5639 ( 4165 PWs) bands (ev): -4.8008 -4.7993 -4.7784 -4.7772 -4.0418 -4.0381 -3.4576 -3.4490 -2.6115 -2.6094 -2.5989 -2.5952 -2.4734 -2.4734 1.1508 1.1626 2.3298 2.4335 2.4959 2.5525 2.7450 2.7628 2.8685 3.0242 3.2344 3.2455 4.1422 4.1805 5.3468 5.4034 5.8239 6.0331 6.1358 6.2185 7.2403 7.4240 8.4329 8.4744 10.5025 10.5370 11.4093 11.4587 12.0634 12.1439 k = 0.0000 0.0000 0.5895 ( 4177 PWs) bands (ev): -4.8017 -4.8003 -4.7788 -4.7775 -4.0063 -4.0023 -3.4420 -3.4333 -2.6076 -2.6054 -2.5992 -2.5951 -2.4670 -2.4668 1.1676 1.1804 2.3369 2.4449 2.5066 2.5708 2.7628 2.7798 2.8677 3.0380 3.2285 3.2383 4.0846 4.1293 5.2796 5.3332 5.7452 5.9492 6.0814 6.1680 7.2471 7.4194 8.3581 8.4043 10.5234 10.5637 11.3614 11.4210 12.0168 12.1342 k = 0.0000 0.0000 0.6151 ( 4167 PWs) bands (ev): -4.8026 -4.8011 -4.7791 -4.7778 -3.9702 -3.9658 -3.4259 -3.4171 -2.6038 -2.6022 -2.5985 -2.5947 -2.4607 -2.4605 1.1842 1.1981 2.3443 2.4562 2.5174 2.5892 2.7808 2.7963 2.8695 3.0530 3.2243 3.2315 4.0299 4.0819 5.2148 5.2649 5.6664 5.8663 6.0292 6.1193 7.2513 7.4128 8.2702 8.3206 10.5457 10.5954 11.3187 11.3796 11.9746 12.1191 k = 0.0000 0.0000 0.6408 ( 4161 PWs) bands (ev): -4.8034 -4.8020 -4.7795 -4.7781 -3.9336 -3.9289 -3.4094 -3.4005 -2.6015 -2.6006 -2.5948 -2.5933 -2.4548 -2.4545 1.2008 1.2159 2.3521 2.4673 2.5279 2.6068 2.7989 2.8103 2.8763 3.0686 3.2224 3.2252 3.9780 4.0385 5.1525 5.1988 5.5877 5.7848 5.9789 6.0724 7.2524 7.4038 8.1716 8.2256 10.5640 10.6277 11.2857 11.3381 11.9359 12.0978 k = 0.0000 0.0000 0.6664 ( 4169 PWs) bands (ev): -4.8041 -4.8027 -4.7798 -4.7784 -3.8967 -3.8917 -3.3925 -3.3835 -2.6017 -2.5989 -2.5901 -2.5899 -2.4494 -2.4489 1.2173 1.2338 2.3603 2.4781 2.5379 2.6232 2.8168 2.8196 2.8904 3.0843 3.2194 3.2239 3.9294 3.9995 5.0929 5.1348 5.5095 5.7049 5.9307 6.0275 7.2501 7.3918 8.0643 8.1215 10.5727 10.6551 11.2666 11.3014 11.8998 12.0700 k = 0.0000 0.0000 0.6920 ( 4169 PWs) bands (ev): -4.8048 -4.8035 -4.7801 -4.7787 -3.8597 -3.8543 -3.3752 -3.3662 -2.6020 -2.5981 -2.5854 -2.5845 -2.4444 -2.4438 1.2339 1.2518 2.3689 2.4886 2.5470 2.6377 2.8245 2.8343 2.9115 3.0992 3.2142 3.2296 3.8844 3.9654 5.0362 5.0730 5.4322 5.6271 5.8845 5.9845 7.2439 7.3764 7.9504 8.0106 10.5678 10.6715 11.2643 11.2746 11.8654 12.0351 k = 0.0000 0.0000 0.7177 ( 4169 PWs) bands (ev): -4.8054 -4.8042 -4.7803 -4.7790 -3.8228 -3.8170 -3.3574 -3.3484 -2.6023 -2.5978 -2.5799 -2.5786 -2.4399 -2.4392 1.2507 1.2701 2.3778 2.4986 2.5549 2.6499 2.8274 2.8511 2.9374 3.1124 3.2096 3.2406 3.8434 3.9365 4.9827 5.0136 5.3561 5.5517 5.8404 5.9436 7.2330 7.3565 7.8319 7.8951 10.5475 10.6714 11.2619 11.2787 11.8315 11.9925 k = 0.0000 0.0000 0.7433 ( 4169 PWs) bands (ev): -4.8060 -4.8048 -4.7805 -4.7792 -3.7860 -3.7799 -3.3393 -3.3303 -2.6025 -2.5975 -2.5738 -2.5723 -2.4361 -2.4352 1.2677 1.2888 2.3872 2.5081 2.5616 2.6594 2.8300 2.8668 2.9660 3.1236 3.2055 3.2566 3.8073 3.9136 4.9325 4.9566 5.2813 5.4790 5.7983 5.9048 7.2164 7.3307 7.7112 7.7778 10.5133 10.6522 11.2636 11.3062 11.7975 11.9421 k = 0.0000 0.0000 0.7689 ( 4177 PWs) bands (ev): -4.8066 -4.8055 -4.7806 -4.7793 -3.7497 -3.7432 -3.3208 -3.3118 -2.6025 -2.5971 -2.5671 -2.5655 -2.4330 -2.4319 1.2852 1.3081 2.3969 2.5168 2.5668 2.6661 2.8331 2.8812 2.9957 3.1332 3.2021 3.2764 3.7770 3.8973 4.8857 4.9017 5.2083 5.4094 5.7583 5.8681 7.1918 7.2963 7.5915 7.6624 10.4678 10.6153 11.2752 11.3408 11.7637 11.8846 k = 0.0000 0.0000 0.7946 ( 4177 PWs) bands (ev): -4.8071 -4.8061 -4.7807 -4.7795 -3.7139 -3.7071 -3.3019 -3.2929 -2.6025 -2.5968 -2.5598 -2.5582 -2.4305 -2.4294 1.3032 1.3281 2.4071 2.5247 2.5704 2.6701 2.8374 2.8941 3.0253 3.1420 3.1991 3.2976 3.7542 3.8882 4.8424 4.8491 5.1374 5.3434 5.7204 5.8335 7.1548 7.2483 7.4780 7.5548 10.4142 10.5646 11.2876 11.3741 11.7316 11.8227 k = 0.0000 0.0000 0.8202 ( 4173 PWs) bands (ev): -4.8076 -4.8068 -4.7806 -4.7795 -3.6789 -3.6717 -3.2826 -3.2737 -2.6023 -2.5963 -2.5519 -2.5503 -2.4289 -2.4276 1.3220 1.3490 2.4177 2.5314 2.5725 2.6719 2.8426 2.9053 3.0538 3.1507 3.1965 3.3176 3.7407 3.8871 4.7984 4.8026 5.0688 5.2814 5.6846 5.8012 7.0981 7.1796 7.3791 7.4629 10.3547 10.5039 11.2894 11.3931 11.7028 11.7602 k = 0.0000 0.0000 0.8458 ( 4167 PWs) bands (ev): -4.8082 -4.8074 -4.7805 -4.7795 -3.6449 -3.6373 -3.2629 -3.2541 -2.6020 -2.5958 -2.5434 -2.5419 -2.4280 -2.4266 1.3417 1.3709 2.4287 2.5367 2.5730 2.6721 2.8487 2.9147 3.0800 3.1595 3.1942 3.3334 3.7387 3.8945 4.7496 4.7662 5.0032 5.2240 5.6509 5.7711 7.0147 7.0866 7.3023 7.3913 10.2910 10.4365 11.2704 11.3811 11.6716 11.6886 k = 0.0000 0.0000 0.8714 ( 4167 PWs) bands (ev): -4.8087 -4.8081 -4.7804 -4.7794 -3.6119 -3.6040 -3.2429 -3.2343 -2.6016 -2.5952 -2.5344 -2.5328 -2.4280 -2.4264 1.3625 1.3939 2.4402 2.5401 2.5721 2.6715 2.8554 2.9224 3.1030 3.1684 3.1922 3.3431 3.7495 3.9106 4.7023 4.7329 4.9411 5.1716 5.6194 5.7432 6.9075 6.9741 7.2457 7.3359 10.2242 10.3642 11.2263 11.3293 11.5790 11.6091 k = 0.0000 0.0000 0.8971 ( 4167 PWs) bands (ev): -4.8093 -4.8088 -4.7801 -4.7793 -3.5802 -3.5720 -3.2226 -3.2141 -2.6010 -2.5945 -2.5247 -2.5232 -2.4288 -2.4271 1.3844 1.4183 2.4521 2.5415 2.5698 2.6708 2.8625 2.9286 3.1221 3.1767 3.1906 3.3465 3.7732 3.9354 4.6563 4.7018 4.8837 5.1249 5.5900 5.7176 6.7855 6.8499 7.2009 7.2896 10.1550 10.2884 11.1601 11.2463 11.4448 11.4998 k = 0.0000 0.0000 0.9227 ( 4175 PWs) bands (ev): -4.8099 -4.8095 -4.7797 -4.7790 -3.5498 -3.5413 -3.2020 -3.1937 -2.6004 -2.5937 -2.5144 -2.5130 -2.4304 -2.4285 1.4076 1.4442 2.4645 2.5406 2.5664 2.6704 2.8697 2.9335 3.1361 3.1837 3.1902 3.3450 3.8082 3.9683 4.6112 4.6717 4.8326 5.0844 5.5629 5.6943 6.6564 6.7199 7.1613 7.2474 10.0835 10.2099 11.0777 11.1450 11.3048 11.3683 k = 0.0000 0.0000 0.9483 ( 4183 PWs) bands (ev): -4.8105 -4.8103 -4.7793 -4.7787 -3.5209 -3.5122 -3.1812 -3.1732 -2.5997 -2.5929 -2.5037 -2.5023 -2.4329 -2.4308 1.4323 1.4716 2.4774 2.5374 2.5621 2.6708 2.8771 2.9371 3.1442 3.1884 3.1920 3.3411 3.8520 4.0083 4.5670 4.6406 4.7902 5.0504 5.5381 5.6733 6.5242 6.5873 7.1234 7.2069 10.0100 10.1290 10.9842 11.0333 11.1656 11.2307 k = 0.0000 0.0000 0.9740 ( 4181 PWs) bands (ev): -4.8112 -4.8111 -4.7787 -4.7782 -3.4935 -3.4847 -3.1603 -3.1525 -2.5988 -2.5921 -2.4926 -2.4913 -2.4359 -2.4336 1.4585 1.5008 2.4907 2.5320 2.5571 2.6720 2.8846 2.9398 3.1464 3.1897 3.1961 3.3370 3.9021 4.0541 4.5236 4.6066 4.7587 5.0232 5.5158 5.6546 6.3914 6.4541 7.0858 7.1667 9.9344 10.0458 10.8832 10.9149 11.0306 11.0935 k = 0.0000 0.0000 0.9996 ( 4185 PWs) bands (ev): -4.8120 -4.8120 -4.7781 -4.7777 -3.4677 -3.4589 -3.1393 -3.1318 -2.5979 -2.5912 -2.4816 -2.4802 -2.4394 -2.4368 1.4863 1.5316 2.5044 2.5249 2.5516 2.6738 2.8922 2.9416 3.1443 3.1870 3.2013 3.3345 3.9565 4.1038 4.4808 4.5698 4.7386 5.0030 5.4959 5.6381 6.2599 6.3220 7.0478 7.1263 9.8563 9.9604 10.7764 10.7913 10.9029 10.9606 k = 0.0000 0.0000 1.0252 ( 4182 PWs) bands (ev): -4.8128 -4.8127 -4.7774 -4.7771 -3.4435 -3.4347 -3.1182 -3.1111 -2.5970 -2.5904 -2.4718 -2.4702 -2.4421 -2.4391 1.5157 1.5642 2.5163 2.5182 2.5461 2.6759 2.9001 2.9426 3.1398 3.1805 3.2062 3.3341 4.0133 4.1551 4.4389 4.5324 4.7286 4.9895 5.4789 5.6236 6.1312 6.1921 7.0091 7.0855 9.7755 9.8727 10.6636 10.6643 10.7846 10.8353 k = 0.0000 0.0000 1.0509 ( 4178 PWs) bands (ev): -4.8137 -4.8135 -4.7767 -4.7765 -3.4210 -3.4123 -3.0973 -3.0905 -2.5959 -2.5895 -2.4662 -2.4648 -2.4407 -2.4377 1.5466 1.5986 2.5069 2.5295 2.5435 2.6782 2.9082 2.9427 3.1340 3.1711 3.2098 3.3354 4.0708 4.2044 4.3981 4.4979 4.7268 4.9824 5.4648 5.6106 6.0073 6.0655 6.9696 7.0442 9.6919 9.7826 10.5339 10.5470 10.6760 10.7204 k = 0.0000 0.0000 1.0765 ( 4188 PWs) bands (ev): -4.8146 -4.8144 -4.7759 -4.7758 -3.4001 -3.3915 -3.0765 -3.0701 -2.5949 -2.5886 -2.4672 -2.4667 -2.4324 -2.4301 1.5791 1.6346 2.4968 2.5291 2.5530 2.6803 2.9166 2.9418 3.1276 3.1599 3.2120 3.3375 4.1274 4.2460 4.3590 4.4716 4.7318 4.9810 5.4540 5.5977 5.8910 5.9436 6.9294 7.0024 9.6053 9.6901 10.4049 10.4260 10.5768 10.6169 k = 0.0000 0.0000 1.1021 ( 4192 PWs) bands (ev): -4.8155 -4.8152 -4.7751 -4.7751 -3.3808 -3.3724 -3.0560 -3.0499 -2.5939 -2.5878 -2.4726 -2.4726 -2.4206 -2.4189 1.6130 1.6721 2.4864 2.5238 2.5684 2.6822 2.9253 2.9399 3.1208 3.1480 3.2127 3.3395 4.1810 4.2704 4.3225 4.4616 4.7425 4.9842 5.4471 5.5805 5.7883 5.8276 6.8888 6.9602 9.5156 9.5953 10.2785 10.3036 10.4864 10.5243 k = 0.0000 0.0000 1.1278 ( 4192 PWs) bands (ev): -4.8164 -4.8161 -4.7743 -4.7743 -3.3630 -3.3550 -3.0358 -3.0301 -2.5928 -2.5870 -2.4803 -2.4799 -2.4079 -2.4064 1.6481 1.7110 2.4762 2.5179 2.5851 2.6838 2.9344 2.9368 3.1140 3.1362 3.2120 3.3409 4.2257 4.2713 4.2934 4.4723 4.7581 4.9905 5.4442 5.5480 5.7125 5.7195 6.8478 6.9178 9.4233 9.4986 10.1565 10.1828 10.4046 10.4413 k = 0.0000 0.0000 1.1534 ( 4200 PWs) bands (ev): -4.8173 -4.8169 -4.7735 -4.7735 -3.3468 -3.3391 -3.0160 -3.0108 -2.5918 -2.5862 -2.4889 -2.4884 -2.3948 -2.3934 1.6842 1.7507 2.4663 2.5121 2.6027 2.6849 2.9323 2.9438 3.1073 3.1253 3.2101 3.3412 4.2327 4.2549 4.2993 4.4947 4.7781 4.9979 5.4454 5.4904 5.6219 5.6763 6.8068 6.8753 9.3287 9.4003 10.0402 10.0657 10.3310 10.3668 k = 0.0000 0.0000 1.1790 ( 4192 PWs) bands (ev): -4.8181 -4.8178 -4.7728 -4.7727 -3.3321 -3.3248 -2.9967 -2.9919 -2.5909 -2.5856 -2.4981 -2.4977 -2.3819 -2.3806 1.7211 1.7911 2.4572 2.5067 2.6212 2.6858 2.9262 2.9533 3.1005 3.1156 3.2073 3.3400 4.2077 4.2310 4.3332 4.5165 4.8018 5.0034 5.4223 5.4469 5.5412 5.6683 6.7661 6.8330 9.2329 9.3013 9.9306 9.9542 10.2654 10.3001 k = 0.0000 0.0000 1.2046 ( 4184 PWs) bands (ev): -4.8189 -4.8186 -4.7720 -4.7720 -3.3188 -3.3120 -2.9780 -2.9736 -2.5900 -2.5850 -2.5079 -2.5075 -2.3693 -2.3681 1.7583 1.8314 2.4490 2.5018 2.6405 2.6865 2.9186 2.9627 3.0936 3.1074 3.2041 3.3372 4.1799 4.2050 4.3643 4.5296 4.8284 5.0038 5.3623 5.4249 5.5037 5.6742 6.7261 6.7912 9.1369 9.2023 9.8285 9.8497 10.2074 10.2405 k = 0.0000 0.0000 1.2303 ( 4182 PWs) bands (ev): -4.8197 -4.8193 -4.7713 -4.7712 -3.3069 -3.3006 -2.9600 -2.9560 -2.5893 -2.5846 -2.5179 -2.5175 -2.3573 -2.3561 1.7954 1.8710 2.4421 2.4974 2.6606 2.6872 2.9093 2.9719 3.0864 3.1008 3.2009 3.3328 4.1538 4.1794 4.3866 4.5302 4.8565 4.9968 5.3191 5.3750 5.5156 5.6883 6.6872 6.7501 9.0422 9.1045 9.7346 9.7531 10.1565 10.1877 k = 0.0000 0.0000 1.2559 ( 4178 PWs) bands (ev): -4.8204 -4.8200 -4.7707 -4.7706 -3.2963 -3.2906 -2.9428 -2.9392 -2.5887 -2.5844 -2.5279 -2.5277 -2.3461 -2.3449 1.8319 1.9089 2.4369 2.4935 2.6814 2.6881 2.8987 2.9802 3.0788 3.0955 3.1983 3.3268 4.1302 4.1553 4.3979 4.5177 4.8847 4.9839 5.2942 5.3302 5.5439 5.7078 6.6500 6.7101 8.9503 9.0092 9.6496 9.6653 10.1124 10.1411 k = 0.0000 0.0000 1.2815 ( 4192 PWs) bands (ev): -4.8210 -4.8207 -4.7700 -4.7699 -3.2870 -3.2819 -2.9265 -2.9234 -2.5884 -2.5844 -2.5376 -2.5376 -2.3357 -2.3347 1.8673 1.9441 2.4336 2.4900 2.6893 2.7026 2.8869 2.9871 3.0709 3.0914 3.1971 3.3193 4.1094 4.1333 4.3975 4.4938 4.9112 4.9698 5.2837 5.2971 5.5804 5.7311 6.6149 6.6716 8.8632 8.9180 9.5738 9.5868 10.0747 10.1006 k = 0.0000 0.0000 1.3072 ( 4190 PWs) bands (ev): -4.8216 -4.8213 -4.7695 -4.7694 -3.2790 -3.2746 -2.9115 -2.9088 -2.5884 -2.5848 -2.5469 -2.5468 -2.3264 -2.3255 1.9011 1.9755 2.4327 2.4870 2.6914 2.7237 2.8750 2.9914 3.0633 3.0881 3.1976 3.3104 4.0917 4.1136 4.3865 4.4619 4.9348 4.9595 5.2754 5.2818 5.6216 5.7563 6.5829 6.6352 8.7827 8.8326 9.5075 9.5181 10.0429 10.0656 k = 0.0000 0.0000 1.3328 ( 4182 PWs) bands (ev): -4.8221 -4.8218 -4.7690 -4.7689 -3.2722 -3.2685 -2.8978 -2.8955 -2.5889 -2.5858 -2.5551 -2.5549 -2.3183 -2.3175 1.9327 2.0019 2.4342 2.4842 2.6948 2.7434 2.8641 2.9911 3.0576 3.0853 3.2002 3.3003 4.0771 4.0964 4.3683 4.4261 4.9542 4.9551 5.2635 5.2837 5.6651 5.7814 6.5546 6.6014 8.7109 8.7549 9.4511 9.4594 10.0168 10.0361 k = 0.0000 0.0000 1.3584 ( 4180 PWs) bands (ev): -4.8225 -4.8223 -4.7686 -4.7685 -3.2667 -3.2636 -2.8859 -2.8840 -2.5901 -2.5875 -2.5618 -2.5616 -2.3115 -2.3109 1.9614 2.0222 2.4381 2.4814 2.6998 2.7588 2.8573 2.9844 3.0555 3.0827 3.2050 3.2893 4.0656 4.0819 4.3470 4.3902 4.9560 4.9685 5.2594 5.2863 5.7080 5.8039 6.5308 6.5708 8.6497 8.6867 9.4047 9.4111 9.9962 10.0119 k = 0.0000 0.0000 1.3841 ( 4180 PWs) bands (ev): -4.8228 -4.8226 -4.7682 -4.7682 -3.2623 -3.2600 -2.8760 -2.8746 -2.5919 -2.5900 -2.5665 -2.5664 -2.3061 -2.3056 1.9867 2.0359 2.4439 2.4784 2.7067 2.7656 2.8590 2.9714 3.0568 3.0799 3.2119 3.2776 4.0573 4.0701 4.3268 4.3577 4.9605 4.9777 5.2609 5.2878 5.7478 5.8216 6.5126 6.5444 8.6010 8.6299 9.3686 9.3732 9.9808 9.9927 k = 0.0000 0.0000 1.4097 ( 4176 PWs) bands (ev): -4.8230 -4.8229 -4.7680 -4.7680 -3.2590 -3.2575 -2.8685 -2.8676 -2.5939 -2.5927 -2.5693 -2.5693 -2.3022 -2.3019 2.0081 2.0427 2.4508 2.4747 2.7158 2.7621 2.8710 2.9538 3.0603 3.0767 3.2205 3.2656 4.0521 4.0609 4.3112 4.3312 4.9669 4.9819 5.2661 5.2873 5.7821 5.8323 6.5007 6.5229 8.5665 8.5864 9.3429 9.3459 9.9705 9.9785 k = 0.0000 0.0000 1.4353 ( 4180 PWs) bands (ev): -4.8231 -4.8231 -4.7679 -4.7678 -3.2569 -3.2562 -2.8638 -2.8633 -2.5955 -2.5949 -2.5708 -2.5708 -2.2998 -2.2996 2.0249 2.0428 2.4579 2.4701 2.7269 2.7520 2.8899 2.9333 3.0646 3.0731 3.2306 3.2535 4.0500 4.0545 4.3028 4.3126 4.9734 4.9820 5.2728 5.2844 5.8088 5.8342 6.4957 6.5071 8.5473 8.5575 9.3277 9.3292 9.9652 9.9692 k = 0.0000 0.0000 1.4609 ( 4172 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2560 -3.2560 -2.8620 -2.8620 -2.5959 -2.5959 -2.5712 -2.5712 -2.2989 -2.2989 2.0367 2.0367 2.4645 2.4645 2.7394 2.7394 2.9115 2.9115 3.0690 3.0690 3.2417 3.2417 4.0508 4.0508 4.3031 4.3031 4.9788 4.9788 5.2793 5.2793 5.8264 5.8264 6.4979 6.4979 8.5443 8.5443 9.3231 9.3231 9.9648 9.9648 k = 0.0000 0.0000 1.4609 ( 4172 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2560 -3.2560 -2.8620 -2.8620 -2.5959 -2.5959 -2.5712 -2.5712 -2.2989 -2.2989 2.0367 2.0367 2.4645 2.4645 2.7394 2.7394 2.9115 2.9115 3.0690 3.0690 3.2417 3.2417 4.0508 4.0508 4.3031 4.3031 4.9788 4.9788 5.2793 5.2793 5.8264 5.8264 6.4979 6.4979 8.5443 8.5443 9.3231 9.3231 9.9648 9.9648 k =-0.0083 0.0228 1.4609 ( 4180 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2565 -3.2561 -2.8640 -2.8637 -2.5952 -2.5950 -2.5709 -2.5708 -2.2995 -2.2994 2.0311 2.0426 2.4636 2.4658 2.7355 2.7429 2.9058 2.9095 3.0410 3.0884 3.2112 3.2685 4.0569 4.0670 4.2986 4.3079 4.9745 4.9841 5.2735 5.2839 5.8207 5.8355 6.4984 6.5027 8.5156 8.5733 9.2943 9.3536 9.9540 9.9675 k =-0.0166 0.0455 1.4609 ( 4186 PWs) bands (ev): -4.8230 -4.8229 -4.7680 -4.7680 -3.2577 -3.2568 -2.8695 -2.8689 -2.5933 -2.5929 -2.5696 -2.5695 -2.3012 -2.3009 2.0259 2.0489 2.4630 2.4675 2.7312 2.7457 2.8918 2.8966 3.0119 3.0923 3.1866 3.2879 4.0845 4.1036 4.2950 4.3130 4.9714 4.9903 5.2664 5.2877 5.8183 5.8479 6.5041 6.5128 8.4875 8.6021 9.2678 9.3852 9.9359 9.9622 k =-0.0249 0.0683 1.4609 ( 4182 PWs) bands (ev): -4.8227 -4.8227 -4.7682 -4.7682 -3.2596 -3.2582 -2.8782 -2.8773 -2.5908 -2.5901 -2.5671 -2.5669 -2.3040 -2.3035 2.0210 2.0555 2.4629 2.4696 2.7265 2.7476 2.8663 2.8670 2.9910 3.0786 3.1769 3.2997 4.1290 4.1571 4.2939 4.3182 4.9696 4.9969 5.2583 5.2913 5.8192 5.8636 6.5144 6.5276 8.4605 8.6307 9.2440 9.4173 9.9126 9.9499 k =-0.0332 0.0911 1.4609 ( 4176 PWs) bands (ev): -4.8224 -4.8224 -4.7685 -4.7685 -3.2621 -3.2602 -2.8898 -2.8886 -2.5884 -2.5876 -2.5628 -2.5627 -2.3078 -2.3072 2.0165 2.0625 2.4630 2.4721 2.7211 2.7467 2.8219 2.8268 2.9809 3.0599 3.1762 3.3057 4.1807 4.2233 4.3010 4.3239 4.9692 5.0038 5.2496 5.2957 5.8232 5.8825 6.5287 6.5463 8.4352 8.6586 9.2236 9.4488 9.8864 9.9321 k =-0.0332 0.0911 1.4609 ( 4176 PWs) bands (ev): -4.8224 -4.8224 -4.7685 -4.7685 -3.2621 -3.2602 -2.8898 -2.8886 -2.5884 -2.5876 -2.5628 -2.5627 -2.3078 -2.3072 2.0165 2.0625 2.4630 2.4721 2.7211 2.7467 2.8219 2.8268 2.9809 3.0599 3.1762 3.3057 4.1807 4.2233 4.3010 4.3239 4.9692 5.0038 5.2496 5.2957 5.8232 5.8825 6.5287 6.5463 8.4352 8.6586 9.2236 9.4488 9.8864 9.9321 k =-0.0393 0.1079 1.4430 ( 4172 PWs) bands (ev): -4.8221 -4.8220 -4.7688 -4.7688 -3.2647 -3.2624 -2.9006 -2.8992 -2.5870 -2.5862 -2.5581 -2.5579 -2.3116 -2.3109 2.0114 2.0667 2.4616 2.4749 2.7130 2.7412 2.7806 2.7961 2.9803 3.0493 3.1763 3.3077 4.2123 4.2766 4.3235 4.3318 4.9691 5.0078 5.2437 5.3004 5.8241 5.8978 6.5420 6.5643 8.4218 8.6827 9.2134 9.4733 9.8686 9.9183 k =-0.0455 0.1248 1.4251 ( 4174 PWs) bands (ev): -4.8217 -4.8216 -4.7692 -4.7692 -3.2683 -3.2654 -2.9136 -2.9120 -2.5859 -2.5852 -2.5519 -2.5515 -2.3167 -2.3159 2.0031 2.0683 2.4581 2.4773 2.6938 2.7202 2.7438 2.7785 2.9850 3.0432 3.1750 3.3087 4.2309 4.3228 4.3518 4.3698 4.9688 5.0091 5.2408 5.3077 5.8198 5.9129 6.5582 6.5864 8.4178 8.7139 9.2104 9.5006 9.8554 9.9072 k =-0.0516 0.1417 1.4071 ( 4168 PWs) bands (ev): -4.8212 -4.8211 -4.7697 -4.7697 -3.2729 -3.2692 -2.9285 -2.9268 -2.5853 -2.5846 -2.5443 -2.5439 -2.3229 -2.3220 1.9920 2.0660 2.4529 2.4767 2.6559 2.6845 2.7242 2.7758 2.9910 3.0429 3.1720 3.3091 4.2418 4.3457 4.3994 4.4297 4.9692 5.0075 5.2425 5.3189 5.8116 5.9276 6.5768 6.6110 8.4232 8.7515 9.2146 9.5288 9.8487 9.9011 k =-0.0577 0.1585 1.3892 ( 4168 PWs) bands (ev): -4.8207 -4.8205 -4.7703 -4.7702 -3.2784 -3.2739 -2.9450 -2.9431 -2.5850 -2.5843 -2.5358 -2.5354 -2.3302 -2.3292 1.9782 2.0588 2.4454 2.4708 2.6105 2.6480 2.7162 2.7769 2.9951 3.0493 3.1672 3.3092 4.2505 4.3618 4.4554 4.4938 4.9718 5.0043 5.2498 5.3348 5.8007 5.9424 6.5969 6.6365 8.4378 8.7948 9.2259 9.5561 9.8496 9.9035 k =-0.0639 0.1754 1.3712 ( 4167 PWs) bands (ev): -4.8200 -4.8198 -4.7710 -4.7709 -3.2848 -3.2793 -2.9628 -2.9606 -2.5849 -2.5843 -2.5267 -2.5263 -2.3386 -2.3374 1.9617 2.0459 2.4343 2.4565 2.5679 2.6194 2.7120 2.7781 2.9965 3.0616 3.1606 3.3093 4.2586 4.3762 4.5111 4.5572 4.9775 5.0027 5.2631 5.3555 5.7888 5.9581 6.6177 6.6618 8.4612 8.8427 9.2444 9.5812 9.8571 9.9190 k =-0.0700 0.1922 1.3533 ( 4165 PWs) bands (ev): -4.8193 -4.8190 -4.7717 -4.7716 -3.2921 -3.2856 -2.9817 -2.9790 -2.5850 -2.5844 -2.5174 -2.5169 -2.3478 -2.3465 1.9422 2.0264 2.4170 2.4336 2.5345 2.6012 2.7097 2.7787 2.9964 3.0775 3.1524 3.3095 4.2659 4.3873 4.5648 4.6169 4.9848 5.0088 5.2824 5.3805 5.7779 5.9759 6.6385 6.6859 8.4927 8.8938 9.2702 9.6043 9.8699 9.9513 k =-0.0762 0.2091 1.3353 ( 4167 PWs) bands (ev): -4.8185 -4.8182 -4.7725 -4.7724 -3.3003 -3.2926 -3.0016 -2.9980 -2.5852 -2.5846 -2.5079 -2.5073 -2.3577 -2.3564 1.9191 1.9998 2.3876 2.4114 2.5118 2.5914 2.7084 2.7788 2.9959 3.0950 3.1427 3.3100 4.2713 4.3927 4.6163 4.6716 4.9899 5.0288 5.3080 5.4086 5.7707 5.9966 6.6586 6.7082 8.5316 8.9465 9.3035 9.6277 9.8886 9.9997 k =-0.0823 0.2260 1.3174 ( 4163 PWs) bands (ev): -4.8177 -4.8173 -4.7735 -4.7732 -3.3093 -3.3003 -3.0222 -3.0176 -2.5855 -2.5849 -2.4986 -2.4977 -2.3684 -2.3670 1.8922 1.9662 2.3506 2.3934 2.4971 2.5868 2.7075 2.7786 2.9954 3.1128 3.1317 3.3110 4.2729 4.3908 4.6665 4.7227 4.9944 5.0599 5.3395 5.4391 5.7704 6.0215 6.6776 6.7284 8.5768 8.9990 9.3448 9.6544 9.9150 10.0615 k =-0.0885 0.2428 1.2994 ( 4160 PWs) bands (ev): -4.8168 -4.8163 -4.7744 -4.7742 -3.3191 -3.3087 -3.0433 -3.0375 -2.5858 -2.5852 -2.4895 -2.4882 -2.3795 -2.3781 1.8611 1.9265 2.3140 2.3784 2.4868 2.5847 2.7063 2.7786 2.9951 3.1186 3.1309 3.3124 4.2692 4.3811 4.7158 4.7741 4.9980 5.0965 5.3754 5.4728 5.7800 6.0512 6.6951 6.7463 8.6273 9.0499 9.3946 9.6876 9.9503 10.1339 k =-0.0946 0.2597 1.2815 ( 4170 PWs) bands (ev): -4.8160 -4.8153 -4.7755 -4.7752 -3.3296 -3.3177 -3.0649 -3.0577 -2.5862 -2.5855 -2.4807 -2.4790 -2.3911 -2.3896 1.8258 1.8817 2.2810 2.3667 2.4787 2.5834 2.7043 2.7793 2.9952 3.1053 3.1468 3.3145 4.2592 4.3644 4.7649 4.8301 4.9991 5.1320 5.4134 5.5127 5.8015 6.0865 6.7110 6.7620 8.6820 9.0981 9.4529 9.7296 9.9949 10.2149 k =-0.1007 0.2766 1.2635 ( 4182 PWs) bands (ev): -4.8150 -4.8143 -4.7766 -4.7762 -3.3408 -3.3273 -3.0868 -3.0779 -2.5865 -2.5858 -2.4722 -2.4701 -2.4029 -2.4013 1.7866 1.8334 2.2527 2.3582 2.4718 2.5819 2.7008 2.7812 2.9958 3.0908 3.1616 3.3171 4.2427 4.3422 4.8152 4.8927 4.9966 5.1595 5.4532 5.5616 5.8350 6.1276 6.7256 6.7760 8.7400 9.1438 9.5195 9.7821 10.0488 10.3029 k =-0.1069 0.2934 1.2456 ( 4178 PWs) bands (ev): -4.8141 -4.8133 -4.7777 -4.7773 -3.3526 -3.3374 -3.1089 -3.0983 -2.5868 -2.5861 -2.4642 -2.4617 -2.4148 -2.4131 1.7440 1.7826 2.2294 2.3527 2.4655 2.5799 2.6957 2.7843 2.9968 3.0753 3.1747 3.3205 4.2202 4.3160 4.8676 4.9589 4.9932 5.1748 5.4971 5.6192 5.8787 6.1744 6.7390 6.7888 8.8006 9.1880 9.5935 9.8458 10.1113 10.3967 k =-0.1130 0.3103 1.2276 ( 4177 PWs) bands (ev): -4.8132 -4.8123 -4.7789 -4.7784 -3.3648 -3.3479 -3.1310 -3.1186 -2.5871 -2.5864 -2.4567 -2.4540 -2.4265 -2.4248 1.6990 1.7306 2.2106 2.3498 2.4593 2.5768 2.6888 2.7888 2.9982 3.0591 3.1861 3.3244 4.1930 4.2871 4.9193 4.9782 5.0409 5.1788 5.5471 5.6829 5.9305 6.2267 6.7517 6.8010 8.8634 9.2322 9.6738 9.9208 10.1815 10.4953 k =-0.1192 0.3272 1.2097 ( 4172 PWs) bands (ev): -4.8123 -4.8113 -4.7801 -4.7794 -3.3775 -3.3587 -3.1531 -3.1388 -2.5875 -2.5867 -2.4507 -2.4485 -2.4369 -2.4346 1.6522 1.6782 2.1958 2.3490 2.4531 2.5727 2.6803 2.7943 3.0000 3.0426 3.1958 3.3289 4.1623 4.2566 4.9440 4.9938 5.1164 5.1800 5.6021 5.7499 5.9878 6.2841 6.7645 6.8135 8.9284 9.2780 9.7596 10.0060 10.2582 10.5979 k =-0.1253 0.3440 1.1917 ( 4168 PWs) bands (ev): -4.8115 -4.8103 -4.7812 -4.7805 -3.3905 -3.3699 -3.1751 -3.1588 -2.5878 -2.5870 -2.4541 -2.4523 -2.4391 -2.4346 1.6046 1.6259 2.1845 2.3500 2.4469 2.5674 2.6702 2.8007 3.0016 3.0262 3.2039 3.3337 4.1292 4.2251 4.9314 5.0305 5.1705 5.2159 5.6599 5.8181 6.0489 6.3459 6.7781 6.8274 8.9957 9.3268 9.8501 10.1004 10.3402 10.7036 k =-0.1314 0.3609 1.1738 ( 4166 PWs) bands (ev): -4.8108 -4.8095 -4.7823 -4.7815 -3.4037 -3.3812 -3.1970 -3.1786 -2.5882 -2.5873 -2.4645 -2.4626 -2.4338 -2.4288 1.5569 1.5745 2.1762 2.3527 2.4404 2.5610 2.6587 2.8075 2.9993 3.0142 3.2108 3.3386 4.0947 4.1932 4.9110 5.0425 5.2106 5.2965 5.7187 5.8863 6.1119 6.4110 6.7938 6.8440 9.0658 9.3798 9.9447 10.2021 10.4262 10.8116 k =-0.1376 0.3777 1.1558 ( 4162 PWs) bands (ev): -4.8102 -4.8087 -4.7834 -4.7825 -3.4171 -3.3927 -3.2186 -3.1982 -2.5886 -2.5877 -2.4756 -2.4735 -2.4279 -2.4225 1.5095 1.5242 2.1702 2.3567 2.4338 2.5535 2.6461 2.8144 2.9860 3.0136 3.2165 3.3436 4.0595 4.1615 4.8878 5.0292 5.2718 5.3827 5.7773 5.9533 6.1753 6.4784 6.8131 6.8648 9.1389 9.4375 10.0424 10.3095 10.5147 10.9210 k =-0.1437 0.3946 1.1379 ( 4156 PWs) bands (ev): -4.8097 -4.8081 -4.7843 -4.7833 -3.4304 -3.4042 -3.2398 -3.2175 -2.5892 -2.5881 -2.4863 -2.4842 -2.4223 -2.4164 1.4630 1.4753 2.1662 2.3619 2.4270 2.5450 2.6325 2.8212 2.9693 3.0171 3.2215 3.3485 4.0243 4.1301 4.8629 5.0043 5.3436 5.4688 5.8351 6.0183 6.2380 6.5463 6.8381 6.8916 9.2154 9.5006 10.1422 10.4209 10.6047 11.0309 k =-0.1499 0.4115 1.1199 ( 4154 PWs) bands (ev): -4.8094 -4.8076 -4.7851 -4.7840 -3.4436 -3.4157 -3.2606 -3.2363 -2.5898 -2.5887 -2.4966 -2.4944 -2.4170 -2.4106 1.4178 1.4282 2.1640 2.3680 2.4201 2.5358 2.6180 2.8275 2.9525 3.0216 3.2259 3.3531 3.9894 4.0995 4.8373 4.9748 5.4191 5.5521 5.8920 6.0806 6.2994 6.6127 6.8711 6.9262 9.2954 9.5689 10.2431 10.5347 10.6947 11.1403 k =-0.1560 0.4283 1.1020 ( 4152 PWs) bands (ev): -4.8093 -4.8074 -4.7857 -4.7845 -3.4565 -3.4271 -3.2808 -3.2548 -2.5907 -2.5895 -2.5062 -2.5040 -2.4120 -2.4052 1.3741 1.3829 2.1632 2.3749 2.4134 2.5258 2.6027 2.8326 2.9366 3.0268 3.2298 3.3573 3.9552 4.0697 4.8113 4.9433 5.4946 5.6300 5.9483 6.1392 6.3598 6.6757 6.9148 6.9699 9.3788 9.6422 10.3437 10.6493 10.7837 11.2482 k =-0.1622 0.4452 1.0840 ( 4156 PWs) bands (ev): -4.8094 -4.8074 -4.7861 -4.7849 -3.4692 -3.4383 -3.3005 -3.2728 -2.5919 -2.5905 -2.5151 -2.5128 -2.4074 -2.4001 1.3321 1.3397 2.1636 2.3815 2.4075 2.5154 2.5869 2.8358 2.9224 3.0325 3.2334 3.3612 3.9220 4.0409 4.7853 4.9113 5.5677 5.7002 6.0039 6.1923 6.4216 6.7345 6.9707 7.0235 9.4653 9.7198 10.4426 10.7629 10.8707 11.3533 k =-0.1683 0.4621 1.0661 ( 4156 PWs) bands (ev): -4.8098 -4.8077 -4.7863 -4.7851 -3.4814 -3.4492 -3.3195 -3.2903 -2.5934 -2.5919 -2.5231 -2.5207 -2.4031 -2.3954 1.2921 1.2986 2.1651 2.3853 2.4051 2.5046 2.5708 2.8360 2.9111 3.0384 3.2370 3.3647 3.8900 4.0132 4.7599 4.8795 5.6362 5.7611 6.0584 6.2378 6.4883 6.7906 7.0378 7.0868 9.5542 9.8007 10.5386 10.8736 10.9550 11.4544 k =-0.1744 0.4789 1.0481 ( 4148 PWs) bands (ev): -4.8103 -4.8082 -4.7862 -4.7850 -3.4932 -3.4599 -3.3377 -3.3073 -2.5954 -2.5938 -2.5301 -2.5276 -2.3992 -2.3911 1.2541 1.2597 2.1675 2.3829 2.4097 2.4938 2.5543 2.8319 2.9039 3.0447 3.2404 3.3679 3.8594 3.9868 4.7351 4.8485 5.6986 5.8124 6.1104 6.2740 6.5636 6.8475 7.1137 7.1586 9.6444 9.8834 10.6304 10.9785 11.0372 11.5502 k =-0.1806 0.4958 1.0302 ( 4141 PWs) bands (ev): -4.8110 -4.8089 -4.7860 -4.7849 -3.5043 -3.4703 -3.3550 -3.3236 -2.5978 -2.5962 -2.5360 -2.5336 -2.3956 -2.3871 1.2182 1.2231 2.1706 2.3768 2.4181 2.4832 2.5379 2.8236 2.9009 3.0511 3.2439 3.3706 3.8301 3.9616 4.7114 4.8186 5.7534 5.8550 6.1579 6.3009 6.6491 6.9085 7.1955 7.2371 9.7345 9.9660 10.7170 11.0728 11.1198 11.6396 k =-0.1867 0.5127 1.0123 ( 4142 PWs) bands (ev): -4.8119 -4.8097 -4.7856 -4.7846 -3.5148 -3.4803 -3.3714 -3.3393 -2.6007 -2.5992 -2.5408 -2.5384 -2.3923 -2.3835 1.1847 1.1889 2.1745 2.3697 2.4274 2.4734 2.5215 2.8119 2.9010 3.0575 3.2475 3.3730 3.8024 3.9377 4.6888 4.7900 5.7999 5.8906 6.1995 6.3197 6.7443 6.9757 7.2810 7.3201 9.8227 10.0460 10.7977 11.1522 11.2060 11.7216 k =-0.1929 0.5295 0.9943 ( 4138 PWs) bands (ev): -4.8128 -4.8107 -4.7851 -4.7842 -3.5246 -3.4899 -3.3866 -3.3543 -2.6040 -2.6026 -2.5445 -2.5423 -2.3894 -2.3801 1.1534 1.1572 2.1789 2.3623 2.4350 2.4663 2.5055 2.7985 2.9028 3.0639 3.2511 3.3751 3.7764 3.9153 4.6675 4.7631 5.8374 5.9210 6.2344 6.3327 6.8472 7.0501 7.3683 7.4057 9.9071 10.1205 10.8723 11.2191 11.2926 11.7960 k =-0.1990 0.5464 0.9764 ( 4139 PWs) bands (ev): -4.8138 -4.8117 -4.7845 -4.7837 -3.5335 -3.4991 -3.4008 -3.3686 -2.6076 -2.6063 -2.5473 -2.5453 -2.3867 -2.3771 1.1246 1.1278 2.1837 2.3549 2.4363 2.4660 2.4902 2.7841 2.9053 3.0701 3.2549 3.3768 3.7520 3.8943 4.6477 4.7378 5.8665 5.9477 6.2621 6.3419 6.9555 7.1314 7.4561 7.4921 9.9850 10.1863 10.9407 11.2776 11.3760 11.8636 k =-0.2052 0.5633 0.9584 ( 4137 PWs) bands (ev): -4.8148 -4.8127 -4.7839 -4.7832 -3.5416 -3.5079 -3.4136 -3.3820 -2.6114 -2.6103 -2.5494 -2.5475 -2.3843 -2.3744 1.0981 1.1010 2.1891 2.3476 2.4306 2.4690 2.4803 2.7693 2.9080 3.0762 3.2587 3.3782 3.7294 3.8748 4.6295 4.7144 5.8882 5.9712 6.2829 6.3490 7.0670 7.2181 7.5429 7.5776 10.0540 10.2405 11.0034 11.3291 11.4565 11.9258 k =-0.2113 0.5801 0.9405 ( 4139 PWs) bands (ev): -4.8159 -4.8137 -4.7833 -4.7827 -3.5487 -3.5163 -3.4252 -3.3945 -2.6152 -2.6142 -2.5508 -2.5491 -2.3821 -2.3720 1.0741 1.0766 2.1947 2.3404 2.4225 2.4580 2.4885 2.7544 2.9106 3.0820 3.2627 3.3794 3.7085 3.8569 4.6129 4.6929 5.9040 5.9917 6.2970 6.3555 7.1794 7.3086 7.6273 7.6607 10.1115 10.2804 11.0605 11.3734 11.5371 11.9850 k =-0.2174 0.5970 0.9225 ( 4147 PWs) bands (ev): -4.8168 -4.8147 -4.7827 -4.7822 -3.5550 -3.5243 -3.4353 -3.4062 -2.6189 -2.6181 -2.5518 -2.5502 -2.3802 -2.3699 1.0526 1.0548 2.2006 2.3334 2.4141 2.4448 2.5009 2.7395 2.9130 3.0873 3.2666 3.3803 3.6896 3.8407 4.5980 4.6734 5.9152 6.0092 6.3053 6.3621 7.2905 7.4005 7.7080 7.7401 10.1556 10.3050 11.1122 11.4100 11.6213 12.0442 k =-0.2236 0.6138 0.9046 ( 4151 PWs) bands (ev): -4.8178 -4.8156 -4.7822 -4.7817 -3.5602 -3.5318 -3.4439 -3.4169 -2.6224 -2.6217 -2.5525 -2.5510 -2.3786 -2.3680 1.0336 1.0355 2.2067 2.3266 2.4062 2.4323 2.5144 2.7247 2.9151 3.0923 3.2704 3.3811 3.6726 3.8261 4.5848 4.6561 5.9231 6.0240 6.3093 6.3686 7.3983 7.4914 7.7835 7.8143 10.1854 10.3146 11.1584 11.4385 11.7121 12.1057 k =-0.2297 0.6307 0.8866 ( 4149 PWs) bands (ev): -4.8186 -4.8165 -4.7817 -4.7813 -3.5644 -3.5388 -3.4510 -3.4266 -2.6255 -2.6250 -2.5529 -2.5515 -2.3772 -2.3665 1.0172 1.0188 2.2129 2.3201 2.3990 2.4209 2.5282 2.7101 2.9169 3.0967 3.2741 3.3816 3.6577 3.8133 4.5734 4.6409 5.9286 6.0361 6.3107 6.3747 7.5003 7.5785 7.8526 7.8820 10.2014 10.3111 11.1988 11.4594 11.8102 12.1715 k =-0.2359 0.6476 0.8687 ( 4151 PWs) bands (ev): -4.8194 -4.8172 -4.7812 -4.7809 -3.5677 -3.5453 -3.4566 -3.4353 -2.6283 -2.6278 -2.5532 -2.5518 -2.3760 -2.3651 1.0032 1.0046 2.2190 2.3139 2.3926 2.4109 2.5423 2.6956 2.9183 3.1005 3.2776 3.3820 3.6448 3.8023 4.5637 4.6280 5.9324 6.0458 6.3105 6.3798 7.5942 7.6588 7.9139 7.9421 10.2055 10.2978 11.2334 11.4738 11.9148 12.2422 k =-0.2420 0.6644 0.8507 ( 4149 PWs) bands (ev): -4.8200 -4.8178 -4.7808 -4.7806 -3.5699 -3.5512 -3.4608 -3.4429 -2.6306 -2.6302 -2.5533 -2.5519 -2.3751 -2.3640 0.9918 0.9929 2.2250 2.3081 2.3873 2.4025 2.5564 2.6814 2.9194 3.1038 3.2806 3.3822 3.6341 3.7933 4.5559 4.6173 5.9349 6.0534 6.3096 6.3840 7.6775 7.7295 7.9661 7.9932 10.2011 10.2786 11.2620 11.4830 12.0228 12.3167 k =-0.2482 0.6813 0.8328 ( 4153 PWs) bands (ev): -4.8205 -4.8183 -4.7805 -4.7803 -3.5711 -3.5563 -3.4635 -3.4493 -2.6324 -2.6321 -2.5534 -2.5520 -2.3743 -2.3632 0.9829 0.9839 2.2304 2.3029 2.3831 2.3957 2.5702 2.6675 2.9203 3.1063 3.2832 3.3823 3.6257 3.7862 4.5497 4.6090 5.9366 6.0591 6.3086 6.3871 7.7475 7.7872 8.0081 8.0343 10.1920 10.2576 11.2843 11.4884 12.1297 12.3916 k =-0.2543 0.6982 0.8148 ( 4155 PWs) bands (ev): -4.8208 -4.8187 -4.7803 -4.7801 -3.5714 -3.5606 -3.4648 -3.4545 -2.6337 -2.6335 -2.5534 -2.5521 -2.3738 -2.3626 0.9766 0.9774 2.2349 2.2986 2.3800 2.3907 2.5832 2.6545 2.9209 3.1081 3.2851 3.3824 3.6197 3.7811 4.5454 4.6030 5.9375 6.0630 6.3076 6.3893 7.8016 7.8292 8.0389 8.0644 10.1821 10.2390 11.3004 11.4913 12.2279 12.4600 k =-0.2604 0.7150 0.7969 ( 4148 PWs) bands (ev): -4.8211 -4.8189 -4.7801 -4.7800 -3.5710 -3.5637 -3.4650 -3.4581 -2.6345 -2.6344 -2.5534 -2.5521 -2.3735 -2.3623 0.9728 0.9735 2.2381 2.2956 2.3782 2.3877 2.5943 2.6435 2.9212 3.1093 3.2863 3.3824 3.6160 3.7780 4.5428 4.5994 5.9381 6.0653 6.3070 6.3905 7.8373 7.8532 8.0577 8.0828 10.1747 10.2263 11.3100 11.4926 12.3037 12.5099 k =-0.2666 0.7319 0.7789 ( 4146 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5706 -3.5651 -3.4649 -3.4596 -2.6348 -2.6346 -2.5534 -2.5521 -2.3734 -2.3621 0.9715 0.9722 2.2392 2.2945 2.3776 2.3867 2.5993 2.6385 2.9214 3.1096 3.2868 3.3824 3.6148 3.7769 4.5419 4.5982 5.9382 6.0660 6.3067 6.3909 7.8510 7.8599 8.0641 8.0890 10.1720 10.2217 11.3133 11.4930 12.3340 12.5279 k =-0.2666 0.7319 0.7789 ( 4146 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5706 -3.5651 -3.4649 -3.4596 -2.6348 -2.6346 -2.5534 -2.5521 -2.3734 -2.3621 0.9715 0.9722 2.2392 2.2945 2.3776 2.3867 2.5993 2.6385 2.9214 3.1096 3.2868 3.3824 3.6148 3.7769 4.5419 4.5982 5.9382 6.0660 6.3067 6.3909 7.8510 7.8599 8.0641 8.0890 10.1720 10.2217 11.3133 11.4930 12.3340 12.5279 k =-0.2604 0.7149 0.7608 ( 4150 PWs) bands (ev): -4.8211 -4.8190 -4.7800 -4.7800 -3.5725 -3.5669 -3.4557 -3.4511 -2.6347 -2.6346 -2.5532 -2.5519 -2.3682 -2.3571 0.9692 0.9703 2.2494 2.3004 2.3828 2.4001 2.6035 2.6446 2.9072 3.1089 3.2797 3.3628 3.6084 3.7638 4.4352 4.4902 6.0050 6.1486 6.3675 6.4708 7.8830 7.8928 8.0429 8.0687 10.0878 10.1572 11.2264 11.4377 12.3146 12.4953 k =-0.2542 0.6979 0.7427 ( 4152 PWs) bands (ev): -4.8209 -4.8189 -4.7800 -4.7800 -3.5773 -3.5717 -3.4477 -3.4438 -2.6346 -2.6346 -2.5531 -2.5518 -2.3640 -2.3531 0.9688 0.9702 2.2604 2.3068 2.3915 2.4170 2.6085 2.6514 2.8921 3.1086 3.2721 3.3368 3.6107 3.7560 4.3308 4.3840 6.0745 6.2352 6.4300 6.5535 7.9116 7.9225 8.0207 8.0477 10.0043 10.0914 11.1442 11.3819 12.2975 12.4659 k =-0.2480 0.6808 0.7246 ( 4156 PWs) bands (ev): -4.8206 -4.8186 -4.7800 -4.7800 -3.5849 -3.5794 -3.4409 -3.4377 -2.6346 -2.6346 -2.5530 -2.5518 -2.3607 -2.3501 0.9704 0.9719 2.2722 2.3137 2.4035 2.4375 2.6145 2.6589 2.8765 3.1087 3.2645 3.3069 3.6195 3.7531 4.2295 4.2804 6.1459 6.3255 6.4936 6.6386 7.9363 7.9488 7.9976 8.0264 9.9220 10.0250 11.0670 11.3269 12.2836 12.4408 k =-0.2418 0.6638 0.7065 ( 4160 PWs) bands (ev): -4.8202 -4.8183 -4.7800 -4.7800 -3.5954 -3.5900 -3.4352 -3.4327 -2.6346 -2.6345 -2.5530 -2.5519 -2.3586 -2.3484 0.9739 0.9755 2.2846 2.3207 2.4187 2.4617 2.6215 2.6669 2.8605 3.1095 3.2571 3.2749 3.6326 3.7547 4.1326 4.1803 6.2183 6.4188 6.5576 6.7256 7.9553 7.9670 7.9781 8.0066 9.8415 9.9587 10.9953 11.2739 12.2737 12.4207 k =-0.2356 0.6468 0.6884 ( 4158 PWs) bands (ev): -4.8197 -4.8179 -4.7800 -4.7800 -3.6086 -3.6034 -3.4307 -3.4287 -2.6346 -2.6345 -2.5531 -2.5520 -2.3576 -2.3477 0.9792 0.9808 2.2972 2.3277 2.4371 2.4893 2.6296 2.6752 2.8448 3.1109 3.2421 3.2502 3.6479 3.7596 4.0417 4.0849 6.2910 6.5144 6.6216 6.8142 7.9462 7.9600 7.9934 7.9969 9.7632 9.8931 10.9293 11.2238 12.2681 12.4060 k =-0.2294 0.6298 0.6702 ( 4158 PWs) bands (ev): -4.8190 -4.8173 -4.7801 -4.7800 -3.6245 -3.6196 -3.4272 -3.4258 -2.6347 -2.6345 -2.5533 -2.5523 -2.3577 -2.3483 0.9862 0.9876 2.3096 2.3343 2.4584 2.5200 2.6390 2.6838 2.8302 3.1130 3.2094 3.2441 3.6622 3.7651 3.9601 3.9974 6.3633 6.6105 6.6860 6.9037 7.9201 7.9441 8.0039 8.0097 9.6876 9.8289 10.8694 11.1775 12.2672 12.3971 k =-0.2232 0.6127 0.6521 ( 4158 PWs) bands (ev): -4.8183 -4.8166 -4.7801 -4.7800 -3.6430 -3.6384 -3.4248 -3.4240 -2.6347 -2.6345 -2.5535 -2.5526 -2.3589 -2.3501 0.9944 0.9957 2.3214 2.3406 2.4825 2.5525 2.6495 2.6925 2.8178 3.1161 3.1769 3.2389 3.6687 3.7628 3.8951 3.9263 6.4344 6.7027 6.7542 6.9936 7.8930 7.9215 8.0138 8.0231 9.6151 9.7668 10.8158 11.1358 12.2713 12.3939 k =-0.2170 0.5957 0.6340 ( 4154 PWs) bands (ev): -4.8174 -4.8158 -4.7801 -4.7801 -3.6638 -3.6596 -3.4234 -3.4231 -2.6348 -2.6346 -2.5538 -2.5530 -2.3613 -2.3530 1.0038 1.0048 2.3323 2.3461 2.5090 2.5846 2.6612 2.7019 2.8096 3.1198 3.1453 3.2347 3.6547 3.7329 3.8602 3.8920 6.5035 6.7791 6.8366 7.0832 7.8653 7.8977 8.0218 8.0336 9.5462 9.7074 10.7691 11.0995 12.2804 12.3965 k =-0.2108 0.5787 0.6159 ( 4152 PWs) bands (ev): -4.8165 -4.8150 -4.7801 -4.7801 -3.6869 -3.6830 -3.4233 -3.4231 -2.6349 -2.6347 -2.5542 -2.5535 -2.3648 -2.3571 1.0140 1.0146 2.3420 2.3510 2.5373 2.6113 2.6739 2.7140 2.8086 3.1096 3.1294 3.2316 3.6153 3.6725 3.8613 3.8974 6.5699 6.8394 6.9320 7.1713 7.8372 7.8742 8.0270 8.0415 9.4813 9.6516 10.7295 11.0689 12.2944 12.4047 k =-0.2046 0.5617 0.5978 ( 4150 PWs) bands (ev): -4.8154 -4.8140 -4.7801 -4.7801 -3.7119 -3.7084 -3.4244 -3.4237 -2.6351 -2.6348 -2.5547 -2.5541 -2.3693 -2.3622 1.0245 1.0249 2.3504 2.3551 2.5665 2.6262 2.6874 2.7309 2.8188 3.0780 3.1369 3.2295 3.5633 3.6017 3.8867 3.9232 6.6328 6.8916 7.0306 7.2565 7.8091 7.8523 8.0294 8.0472 9.4212 9.6001 10.6973 11.0447 12.3131 12.4184 k =-0.1984 0.5447 0.5797 ( 4154 PWs) bands (ev): -4.8142 -4.8130 -4.7802 -4.7801 -3.7387 -3.7356 -3.4265 -3.4253 -2.6352 -2.6350 -2.5553 -2.5548 -2.3748 -2.3683 1.0352 1.0352 2.3574 2.3582 2.5954 2.6277 2.7016 2.7489 2.8451 3.0445 3.1487 3.2284 3.5108 3.5305 3.9257 3.9596 6.6914 6.9382 7.1279 7.3365 7.7814 7.8337 8.0292 8.0512 9.3665 9.5538 10.6727 11.0272 12.3365 12.4373 k =-0.1922 0.5276 0.5616 ( 4162 PWs) bands (ev): -4.8130 -4.8118 -4.7802 -4.7802 -3.7671 -3.7644 -3.4295 -3.4279 -2.6355 -2.6352 -2.5559 -2.5555 -2.3812 -2.3753 1.0453 1.0456 2.3604 2.3632 2.6203 2.6223 2.7164 2.7630 2.8877 3.0093 3.1649 3.2283 3.4623 3.4636 3.9737 4.0040 6.7452 6.9795 7.2210 7.4077 7.7549 7.8210 8.0264 8.0543 9.3181 9.5139 10.6559 11.0167 12.3640 12.4610 k =-0.1860 0.5106 0.5434 ( 4162 PWs) bands (ev): -4.8116 -4.8106 -4.7802 -4.7802 -3.7968 -3.7945 -3.4334 -3.4313 -2.6357 -2.6354 -2.5567 -2.5563 -2.3884 -2.3831 1.0548 1.0554 2.3617 2.3676 2.6080 2.6458 2.7316 2.7735 2.9418 2.9723 3.1863 3.2292 3.3988 3.4245 4.0290 4.0553 6.7936 7.0154 7.3066 7.4649 7.7309 7.8186 8.0216 8.0573 9.2772 9.4815 10.6469 11.0131 12.3955 12.4891 k =-0.1798 0.4936 0.5253 ( 4170 PWs) bands (ev): -4.8102 -4.8093 -4.7803 -4.7802 -3.8277 -3.8257 -3.4381 -3.4356 -2.6360 -2.6357 -2.5574 -2.5572 -2.3963 -2.3916 1.0634 1.0643 2.3619 2.3710 2.5933 2.6642 2.7469 2.7815 2.9336 3.0022 3.2128 3.2310 3.3417 3.3958 4.0909 4.1132 6.8362 7.0457 7.3799 7.5021 7.7119 7.8305 8.0152 8.0611 9.2451 9.4580 10.6457 11.0164 12.4303 12.5213 k =-0.1736 0.4766 0.5072 ( 4164 PWs) bands (ev): -4.8087 -4.8080 -4.7803 -4.7802 -3.8594 -3.8578 -3.4436 -3.4407 -2.6362 -2.6360 -2.5583 -2.5581 -2.4048 -2.4008 1.0709 1.0720 2.3612 2.3733 2.5776 2.6769 2.7617 2.7876 2.8940 3.0635 3.2340 3.2419 3.2948 3.3808 4.1591 4.1775 6.8726 7.0704 7.4346 7.5175 7.7015 7.8566 8.0081 8.0667 9.2237 9.4452 10.6519 11.0264 12.4680 12.5570 k =-0.1674 0.4596 0.4891 ( 4168 PWs) bands (ev): -4.8072 -4.8065 -4.7803 -4.7802 -3.8918 -3.8905 -3.4499 -3.4465 -2.6366 -2.6364 -2.5592 -2.5591 -2.4139 -2.4104 1.0771 1.0782 2.3594 2.3747 2.5615 2.6838 2.7742 2.7916 2.8558 3.1126 3.2374 3.2657 3.2708 3.3868 4.2334 4.2481 6.9029 7.0896 7.4645 7.5153 7.7032 7.8892 8.0025 8.0750 9.2149 9.4445 10.6650 11.0424 12.5080 12.5958 k =-0.1612 0.4425 0.4710 ( 4168 PWs) bands (ev): -4.8056 -4.8051 -4.7804 -4.7802 -3.9247 -3.9237 -3.4569 -3.4531 -2.6369 -2.6368 -2.5602 -2.5602 -2.4233 -2.4204 1.0817 1.0828 2.3567 2.3752 2.5456 2.6853 2.7775 2.7933 2.8263 3.1233 3.2392 3.2766 3.2975 3.4203 4.3135 4.3247 6.9270 7.1032 7.4702 7.5016 7.7145 7.9156 8.0036 8.0857 9.2209 9.4576 10.6843 11.0637 12.5496 12.6373 k =-0.1550 0.4255 0.4529 ( 4160 PWs) bands (ev): -4.8039 -4.8036 -4.7804 -4.7802 -3.9579 -3.9571 -3.4645 -3.4603 -2.6373 -2.6372 -2.5613 -2.5613 -2.4331 -2.4307 1.0846 1.0856 2.3530 2.3750 2.5304 2.6812 2.7581 2.7927 2.8208 3.1029 3.2429 3.2787 3.3639 3.4756 4.3992 4.4071 6.9452 7.1117 7.4591 7.4812 7.7276 7.9241 8.0172 8.0976 9.2435 9.4856 10.7089 11.0894 12.5920 12.6811 k =-0.1488 0.4085 0.4348 ( 4166 PWs) bands (ev): -4.8023 -4.8021 -4.7804 -4.7801 -3.9911 -3.9906 -3.4727 -3.4682 -2.6377 -2.6377 -2.5626 -2.5625 -2.4430 -2.4411 1.0857 1.0865 2.3486 2.3740 2.5159 2.6705 2.7298 2.7894 2.8280 3.0756 3.2475 3.2782 3.4463 3.5445 4.4903 4.4951 6.9578 7.1153 7.4389 7.4572 7.7361 7.9174 8.0372 8.1082 9.2838 9.5292 10.7376 11.1182 12.6341 12.7267 k =-0.1426 0.3915 0.4166 ( 4166 PWs) bands (ev): -4.8007 -4.8006 -4.7803 -4.7800 -4.0242 -4.0239 -3.4814 -3.4766 -2.6382 -2.6381 -2.5639 -2.5637 -2.4529 -2.4515 1.0850 1.0854 2.3434 2.3725 2.5023 2.6510 2.7072 2.7835 2.8370 3.0496 3.2527 3.2780 3.5365 3.6225 4.5865 4.5884 6.9651 7.1144 7.4140 7.4311 7.7383 7.9035 8.0542 8.1148 9.3418 9.5881 10.7690 11.1488 12.6745 12.7738 k =-0.1364 0.3745 0.3985 ( 4160 PWs) bands (ev): -4.7992 -4.7990 -4.7802 -4.7799 -4.0570 -4.0569 -3.4905 -3.4854 -2.6387 -2.6386 -2.5652 -2.5651 -2.4628 -2.4618 1.0825 1.0825 2.3376 2.3703 2.4899 2.6245 2.6916 2.7751 2.8456 3.0273 3.2581 3.2786 3.6316 3.7075 4.6866 4.6875 6.9678 7.1095 7.3868 7.4040 7.7344 7.8861 8.0644 8.1158 9.4161 9.6615 10.8016 11.1796 12.7113 12.8217 k =-0.1302 0.3574 0.3804 ( 4162 PWs) bands (ev): -4.7977 -4.7974 -4.7801 -4.7797 -4.0894 -4.0894 -3.5001 -3.4947 -2.6393 -2.6391 -2.5667 -2.5666 -2.4726 -2.4720 1.0777 1.0782 2.3315 2.3676 2.4784 2.5960 2.6795 2.7645 2.8535 3.0087 3.2639 3.2804 3.7306 3.7980 4.7892 4.7929 6.9663 7.1009 7.3586 7.3766 7.7257 7.8666 8.0672 8.1108 9.5046 9.7476 10.8338 11.2091 12.7423 12.8690 k =-0.1240 0.3404 0.3623 ( 4158 PWs) bands (ev): -4.7964 -4.7958 -4.7799 -4.7794 -4.1214 -4.1211 -3.5099 -3.5043 -2.6399 -2.6396 -2.5684 -2.5682 -2.4820 -2.4817 1.0712 1.0722 2.3252 2.3643 2.4679 2.5683 2.6686 2.7522 2.8606 2.9938 3.2700 3.2831 3.8327 3.8929 4.8959 4.9023 6.9612 7.0893 7.3303 7.3495 7.7133 7.8458 8.0633 8.1002 9.6046 9.8447 10.8641 11.2359 12.7667 12.9108 k =-0.1178 0.3234 0.3442 ( 4158 PWs) bands (ev): -4.7951 -4.7944 -4.7796 -4.7790 -4.1525 -4.1522 -3.5199 -3.5142 -2.6405 -2.6402 -2.5702 -2.5701 -2.4911 -2.4910 1.0632 1.0646 2.3190 2.3606 2.4583 2.5426 2.6584 2.7389 2.8668 2.9818 3.2762 3.2865 3.9373 3.9915 5.0061 5.0152 6.9530 7.0750 7.3022 7.3229 7.6982 7.8240 8.0536 8.0850 9.7131 9.9504 10.8912 11.2589 12.7851 12.9384 k =-0.1116 0.3064 0.3261 ( 4166 PWs) bands (ev): -4.7940 -4.7931 -4.7792 -4.7786 -4.1828 -4.1823 -3.5300 -3.5242 -2.6412 -2.6408 -2.5722 -2.5721 -2.4997 -2.4996 1.0537 1.0556 2.3129 2.3564 2.4495 2.5194 2.6486 2.7251 2.8723 2.9722 3.2824 3.2906 4.0439 4.0930 5.1194 5.1312 6.9423 7.0584 7.2750 7.2973 7.6812 7.8014 8.0393 8.0661 9.8273 10.0624 10.9141 11.2774 12.7991 12.9521 k =-0.1054 0.2894 0.3079 ( 4150 PWs) bands (ev): -4.7929 -4.7920 -4.7786 -4.7780 -4.2120 -4.2114 -3.5402 -3.5343 -2.6419 -2.6415 -2.5745 -2.5745 -2.5077 -2.5075 1.0431 1.0455 2.3073 2.3518 2.4415 2.4989 2.6393 2.7113 2.8771 2.9644 3.2889 3.2952 4.1520 4.1967 5.2351 5.2497 6.9296 7.0400 7.2488 7.2730 7.6629 7.7784 8.0216 8.0447 9.9442 10.1780 10.9327 11.2915 12.8102 12.9594 k =-0.0992 0.2723 0.2898 ( 4154 PWs) bands (ev): -4.7921 -4.7910 -4.7779 -4.7772 -4.2401 -4.2395 -3.5504 -3.5444 -2.6427 -2.6422 -2.5771 -2.5770 -2.5150 -2.5146 1.0316 1.0344 2.3021 2.3468 2.4341 2.4808 2.6305 2.6979 2.8813 2.9580 3.2953 3.3001 4.2609 4.3018 5.3525 5.3702 6.9154 7.0201 7.2240 7.2503 7.6438 7.7552 8.0013 8.0215 10.0605 10.2939 10.9478 11.3022 12.8187 12.9620 k =-0.0930 0.2553 0.2717 ( 4154 PWs) bands (ev): -4.7913 -4.7902 -4.7770 -4.7764 -4.2669 -4.2662 -3.5604 -3.5545 -2.6436 -2.6430 -2.5801 -2.5799 -2.5213 -2.5210 1.0194 1.0225 2.2974 2.3416 2.4272 2.4651 2.6222 2.6851 2.8850 2.9525 3.3016 3.3052 4.3702 4.4076 5.4708 5.4918 6.9002 6.9990 7.2009 7.2294 7.6243 7.7318 7.9792 7.9973 10.1727 10.4050 10.9627 11.3115 12.8241 12.9577 k =-0.0868 0.2383 0.2536 ( 4154 PWs) bands (ev): -4.7908 -4.7897 -4.7760 -4.7754 -4.2924 -4.2917 -3.5702 -3.5644 -2.6445 -2.6438 -2.5834 -2.5831 -2.5267 -2.5264 1.0068 1.0101 2.2934 2.3362 2.4208 2.4515 2.6146 2.6730 2.8882 2.9478 3.3079 3.3105 4.4793 4.5135 5.5893 5.6140 6.8843 6.9771 7.1797 7.2107 7.6048 7.7084 7.9561 7.9725 10.2762 10.5033 10.9837 11.3226 12.8255 12.9437 k =-0.0806 0.2213 0.2355 ( 4150 PWs) bands (ev): -4.7903 -4.7893 -4.7749 -4.7744 -4.3165 -4.3158 -3.5797 -3.5740 -2.6455 -2.6447 -2.5870 -2.5865 -2.5313 -2.5311 0.9940 0.9974 2.2899 2.3308 2.4148 2.4399 2.6078 2.6618 2.8910 2.9436 3.3139 3.3159 4.5874 4.6186 5.7068 5.7357 6.8683 6.9545 7.1607 7.1946 7.5856 7.6851 7.9324 7.9477 10.3657 10.5769 11.0218 11.3402 12.8218 12.9183 k =-0.0744 0.2042 0.2174 ( 4148 PWs) bands (ev): -4.7900 -4.7890 -4.7737 -4.7733 -4.3391 -4.3384 -3.5888 -3.5833 -2.6466 -2.6457 -2.5906 -2.5901 -2.5351 -2.5349 0.9812 0.9847 2.2870 2.3255 2.4093 2.4298 2.6016 2.6515 2.8934 2.9399 3.3198 3.3211 4.6940 4.7222 5.8222 5.8560 6.8524 6.9316 7.1443 7.1815 7.5672 7.6620 7.9087 7.9232 10.4354 10.6153 11.0867 11.3694 12.8125 12.8825 k =-0.0682 0.1872 0.1993 ( 4138 PWs) bands (ev): -4.7897 -4.7888 -4.7726 -4.7722 -4.3601 -4.3594 -3.5975 -3.5923 -2.6477 -2.6468 -2.5943 -2.5937 -2.5381 -2.5380 0.9687 0.9722 2.2847 2.3204 2.4042 2.4211 2.5963 2.6420 2.8956 2.9365 3.3255 3.3263 4.7981 4.8235 5.9342 5.9735 6.8371 6.9085 7.1307 7.1719 7.5496 7.6391 7.8854 7.8993 10.4806 10.6192 11.1773 11.4145 12.7974 12.8387 k =-0.0620 0.1702 0.1811 ( 4134 PWs) bands (ev): -4.7896 -4.7887 -4.7714 -4.7711 -4.3795 -4.3788 -3.6057 -3.6007 -2.6489 -2.6480 -2.5979 -2.5973 -2.5405 -2.5405 0.9566 0.9601 2.2829 2.3156 2.3995 2.4135 2.5917 2.6334 2.8975 2.9334 3.3308 3.3312 4.8989 4.9215 6.0411 6.0870 6.8228 6.8855 7.1206 7.1664 7.5334 7.6164 7.8628 7.8764 10.4998 10.5980 11.2840 11.4767 12.7773 12.7901 k =-0.0558 0.1532 0.1630 ( 4132 PWs) bands (ev): -4.7894 -4.7886 -4.7703 -4.7701 -4.3972 -4.3965 -3.6132 -3.6086 -2.6502 -2.6493 -2.6013 -2.6007 -2.5425 -2.5424 0.9452 0.9485 2.2816 2.3111 2.3952 2.4069 2.5879 2.6256 2.8993 2.9305 3.3357 3.3360 4.9955 5.0153 6.1413 6.1945 6.8098 6.8627 7.1144 7.1655 7.5188 7.5940 7.8414 7.8545 10.4953 10.5605 11.3976 11.5536 12.7396 12.7537 k =-0.0496 0.1362 0.1449 ( 4128 PWs) bands (ev): -4.7893 -4.7886 -4.7692 -4.7691 -4.4132 -4.4125 -3.6202 -3.6159 -2.6515 -2.6506 -2.6044 -2.6038 -2.5441 -2.5440 0.9346 0.9376 2.2807 2.3069 2.3914 2.4011 2.5848 2.6185 2.9008 2.9278 3.3403 3.3403 5.0870 5.1039 6.2328 6.2942 6.7983 6.8403 7.1127 7.1697 7.5060 7.5721 7.8215 7.8341 10.4720 10.5131 11.5121 11.6399 12.6898 12.7287 k =-0.0434 0.1191 0.1268 ( 4128 PWs) bands (ev): -4.7893 -4.7887 -4.7682 -4.7682 -4.4273 -4.4267 -3.6264 -3.6226 -2.6528 -2.6519 -2.6071 -2.6065 -2.5453 -2.5452 0.9249 0.9277 2.2802 2.3031 2.3880 2.3961 2.5825 2.6121 2.9023 2.9254 3.3443 3.3444 5.1720 5.1861 6.3139 6.3836 6.7887 6.8187 7.1163 7.1793 7.4953 7.5506 7.8035 7.8153 10.4357 10.4601 11.6233 11.7296 12.6429 12.7037 k =-0.0372 0.1021 0.1087 ( 4124 PWs) bands (ev): -4.7893 -4.7887 -4.7674 -4.7673 -4.4397 -4.4391 -3.6318 -3.6285 -2.6541 -2.6532 -2.6094 -2.6089 -2.5463 -2.5461 0.9163 0.9188 2.2801 2.2996 2.3851 2.3918 2.5809 2.6064 2.9037 2.9230 3.3479 3.3480 5.2495 5.2609 6.3834 6.4606 6.7809 6.7983 7.1255 7.1936 7.4869 7.5301 7.7876 7.7983 10.3917 10.4052 11.7278 11.8170 12.6004 12.6793 k =-0.0310 0.0851 0.0906 ( 4118 PWs) bands (ev): -4.7892 -4.7888 -4.7666 -4.7666 -4.4501 -4.4497 -3.6364 -3.6336 -2.6552 -2.6544 -2.6113 -2.6109 -2.5470 -2.5469 0.9089 0.9110 2.2802 2.2965 2.3827 2.3881 2.5800 2.6014 2.9051 2.9209 3.3510 3.3512 5.3182 5.3270 6.4410 6.5228 6.7750 6.7800 7.1405 7.2114 7.4806 7.5110 7.7740 7.7833 10.3451 10.3516 11.8227 11.8969 12.5638 12.6536 k =-0.0248 0.0681 0.0725 ( 4116 PWs) bands (ev): -4.7892 -4.7888 -4.7660 -4.7660 -4.4587 -4.4584 -3.6402 -3.6379 -2.6562 -2.6555 -2.6128 -2.6125 -2.5475 -2.5474 0.9027 0.9045 2.2807 2.2937 2.3807 2.3850 2.5797 2.5969 2.9064 2.9189 3.3536 3.3538 5.3768 5.3832 6.4872 6.5685 6.7650 6.7705 7.1603 7.2299 7.4764 7.4942 7.7629 7.7706 10.3001 10.3025 11.9055 11.9650 12.5343 12.6238 k =-0.0186 0.0511 0.0543 ( 4108 PWs) bands (ev): -4.7892 -4.7889 -4.7655 -4.7655 -4.4654 -4.4652 -3.6431 -3.6414 -2.6570 -2.6565 -2.6140 -2.6138 -2.5479 -2.5479 0.8979 0.8993 2.2814 2.2912 2.3793 2.3825 2.5800 2.5929 2.9078 2.9170 3.3556 3.3558 5.4240 5.4284 6.5238 6.5965 6.7551 6.7669 7.1832 7.2455 7.4736 7.4810 7.7545 7.7603 10.2604 10.2607 11.9738 12.0183 12.5131 12.5900 k =-0.0124 0.0340 0.0362 ( 4096 PWs) bands (ev): -4.7892 -4.7890 -4.7652 -4.7651 -4.4702 -4.4700 -3.6451 -3.6440 -2.6576 -2.6572 -2.6148 -2.6147 -2.5482 -2.5481 0.8945 0.8954 2.2825 2.2889 2.3785 2.3806 2.5809 2.5895 2.9092 2.9153 3.3572 3.3573 5.4588 5.4614 6.5527 6.6076 6.7515 6.7637 7.2067 7.2543 7.4716 7.4725 7.7487 7.7526 10.2289 10.2294 12.0257 12.0549 12.5013 12.5568 k =-0.0062 0.0170 0.0181 ( 4078 PWs) bands (ev): -4.7891 -4.7890 -4.7649 -4.7649 -4.4731 -4.4730 -3.6462 -3.6457 -2.6579 -2.6577 -2.6153 -2.6152 -2.5483 -2.5483 0.8926 0.8930 2.2838 2.2870 2.3782 2.3792 2.5823 2.5866 2.9106 2.9136 3.3581 3.3582 5.4802 5.4815 6.5756 6.6050 6.7529 6.7603 7.2281 7.2541 7.4688 7.4698 7.7457 7.7476 10.2091 10.2095 12.0599 12.0743 12.5000 12.5289 k = 0.0000 0.0000 0.0000 ( 4079 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4740 -4.4740 -3.6464 -3.6464 -2.6579 -2.6579 -2.6154 -2.6154 -2.5484 -2.5484 0.8921 0.8921 2.2852 2.2852 2.3784 2.3784 2.5842 2.5842 2.9121 2.9121 3.3585 3.3585 5.4878 5.4878 6.5933 6.5933 6.7565 6.7565 7.2448 7.2448 7.4685 7.4685 7.7453 7.7453 10.2025 10.2025 12.0760 12.0760 12.5093 12.5093 k = 0.0000 0.0000 0.0000 ( 4079 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4740 -4.4740 -3.6464 -3.6464 -2.6579 -2.6579 -2.6154 -2.6154 -2.5484 -2.5484 0.8921 0.8921 2.2852 2.2852 2.3784 2.3784 2.5842 2.5842 2.9121 2.9121 3.3585 3.3585 5.4878 5.4878 6.5933 6.5933 6.7565 6.7565 7.2448 7.2448 7.4685 7.4685 7.7453 7.7453 10.2025 10.2025 12.0760 12.0760 12.5093 12.5093 k = 0.0238 0.0087-0.0000 ( 4075 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4731 -4.4731 -3.6479 -3.6479 -2.6579 -2.6579 -2.6154 -2.6154 -2.5484 -2.5484 0.8934 0.8934 2.2850 2.2850 2.3795 2.3795 2.5847 2.5847 2.9126 2.9126 3.3586 3.3586 5.4798 5.4799 6.5959 6.5959 6.7545 6.7546 7.2402 7.2402 7.4719 7.4719 7.7537 7.7537 10.1977 10.1977 12.0816 12.0816 12.5078 12.5078 k = 0.0476 0.0173-0.0000 ( 4091 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4703 -4.4703 -3.6524 -3.6524 -2.6579 -2.6579 -2.6153 -2.6153 -2.5484 -2.5484 0.8974 0.8974 2.2842 2.2843 2.3824 2.3824 2.5862 2.5862 2.9141 2.9141 3.3589 3.3589 5.4565 5.4565 6.6016 6.6016 6.7509 6.7510 7.2265 7.2266 7.4830 7.4830 7.7774 7.7774 10.1838 10.1838 12.0977 12.0977 12.5032 12.5032 k = 0.0714 0.0260-0.0000 ( 4099 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4658 -4.4658 -3.6598 -3.6598 -2.6580 -2.6580 -2.6152 -2.6152 -2.5484 -2.5484 0.9039 0.9039 2.2832 2.2832 2.3871 2.3872 2.5887 2.5888 2.9167 2.9167 3.3594 3.3595 5.4191 5.4191 6.6044 6.6045 6.7515 6.7516 7.2043 7.2044 7.5033 7.5033 7.8128 7.8128 10.1614 10.1614 12.1222 12.1222 12.4962 12.4962 k = 0.0952 0.0347-0.0000 ( 4107 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4594 -4.4594 -3.6701 -3.6701 -2.6580 -2.6580 -2.6150 -2.6150 -2.5484 -2.5484 0.9127 0.9127 2.2819 2.2820 2.3934 2.3935 2.5923 2.5924 2.9204 2.9205 3.3603 3.3603 5.3696 5.3696 6.5974 6.5975 6.7636 6.7637 7.1755 7.1756 7.5324 7.5324 7.8564 7.8565 10.1320 10.1320 12.1513 12.1513 12.4881 12.4882 k = 0.1190 0.0434-0.0000 ( 4115 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4512 -4.4512 -3.6831 -3.6831 -2.6580 -2.6580 -2.6148 -2.6148 -2.5484 -2.5484 0.9237 0.9237 2.2805 2.2806 2.4009 2.4010 2.5970 2.5971 2.9253 2.9254 3.3614 3.3614 5.3101 5.3101 6.5787 6.5788 6.7887 6.7888 7.1425 7.1426 7.5687 7.5687 7.9054 7.9054 10.0969 10.0969 12.1797 12.1797 12.4813 12.4813 k = 0.1429 0.0520-0.0000 ( 4123 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4413 -4.4413 -3.6987 -3.6987 -2.6580 -2.6580 -2.6146 -2.6146 -2.5484 -2.5484 0.9366 0.9366 2.2792 2.2793 2.4093 2.4094 2.6028 2.6029 2.9317 2.9318 3.3628 3.3628 5.2424 5.2424 6.5517 6.5518 6.8229 6.8231 7.1078 7.1079 7.6102 7.6102 7.9578 7.9578 10.0575 10.0575 12.2006 12.2006 12.4789 12.4789 k = 0.1667 0.0607-0.0000 ( 4119 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4297 -4.4297 -3.7167 -3.7167 -2.6580 -2.6580 -2.6143 -2.6143 -2.5485 -2.5485 0.9510 0.9510 2.2780 2.2781 2.4182 2.4184 2.6097 2.6099 2.9398 2.9399 3.3647 3.3647 5.1684 5.1684 6.5203 6.5204 6.8616 6.8618 7.0735 7.0737 7.6551 7.6551 8.0121 8.0121 10.0154 10.0154 12.2078 12.2078 12.4840 12.4841 k = 0.1905 0.0694-0.0000 ( 4127 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4163 -4.4163 -3.7369 -3.7369 -2.6580 -2.6580 -2.6141 -2.6141 -2.5485 -2.5485 0.9665 0.9665 2.2769 2.2769 2.4274 2.4276 2.6178 2.6180 2.9496 2.9497 3.3669 3.3669 5.0894 5.0895 6.4870 6.4870 6.9001 6.9003 7.0427 7.0429 7.7020 7.7020 8.0672 8.0673 9.9718 9.9718 12.1987 12.1987 12.4958 12.4958 k = 0.2143 0.0781-0.0000 ( 4143 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.4013 -4.4013 -3.7591 -3.7591 -2.6580 -2.6580 -2.6138 -2.6138 -2.5485 -2.5485 0.9828 0.9829 2.2759 2.2760 2.4365 2.4367 2.6267 2.6269 2.9614 2.9615 3.3698 3.3698 5.0069 5.0069 6.4532 6.4532 6.9290 6.9293 7.0237 7.0240 7.7497 7.7497 8.1223 8.1223 9.9277 9.9277 12.1760 12.1760 12.5092 12.5092 k = 0.2381 0.0867-0.0000 ( 4143 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.3846 -4.3846 -3.7831 -3.7831 -2.6580 -2.6580 -2.6135 -2.6135 -2.5485 -2.5485 0.9996 0.9996 2.2751 2.2752 2.4452 2.4454 2.6365 2.6367 2.9754 2.9755 3.3734 3.3734 4.9221 4.9221 6.4201 6.4201 6.9306 6.9308 7.0335 7.0338 7.7971 7.7971 8.1764 8.1765 9.8841 9.8841 12.1440 12.1441 12.5194 12.5194 k = 0.2619 0.0954-0.0000 ( 4119 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.3665 -4.3665 -3.8087 -3.8087 -2.6580 -2.6580 -2.6132 -2.6132 -2.5485 -2.5485 1.0163 1.0163 2.2746 2.2746 2.4535 2.4536 2.6467 2.6469 2.9918 2.9919 3.3779 3.3780 4.8359 4.8360 6.3884 6.3884 6.9107 6.9109 7.0658 7.0660 7.8435 7.8435 8.2290 8.2290 9.8418 9.8418 12.1067 12.1067 12.5240 12.5240 k = 0.2857 0.1041-0.0000 ( 4123 PWs) bands (ev): -4.7891 -4.7891 -4.7649 -4.7649 -4.3468 -4.3468 -3.8357 -3.8357 -2.6580 -2.6580 -2.6130 -2.6130 -2.5485 -2.5485 1.0327 1.0327 2.2741 2.2741 2.4609 2.4611 2.6570 2.6572 3.0103 3.0104 3.3835 3.3836 4.7497 4.7497 6.3586 6.3587 6.8858 6.8859 7.1036 7.1037 7.8881 7.8881 8.2793 8.2793 9.8015 9.8015 12.0668 12.0668 12.5237 12.5237 k = 0.3095 0.1127-0.0000 ( 4131 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.3257 -4.3257 -3.8638 -3.8638 -2.6581 -2.6581 -2.6128 -2.6128 -2.5486 -2.5486 1.0483 1.0483 2.2737 2.2738 2.4675 2.4677 2.6669 2.6671 3.0307 3.0308 3.3905 3.3906 4.6643 4.6643 6.3312 6.3312 6.8611 6.8611 7.1411 7.1411 7.9302 7.9302 8.3266 8.3267 9.7638 9.7638 12.0266 12.0266 12.5203 12.5203 k = 0.3333 0.1214-0.0000 ( 4131 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.3034 -4.3034 -3.8927 -3.8927 -2.6581 -2.6581 -2.6125 -2.6125 -2.5486 -2.5486 1.0629 1.0629 2.2735 2.2735 2.4733 2.4735 2.6762 2.6764 3.0524 3.0525 3.3993 3.3993 4.5812 4.5812 6.3064 6.3064 6.8382 6.8382 7.1764 7.1764 7.9691 7.9691 8.3704 8.3704 9.7293 9.7293 11.9876 11.9877 12.5153 12.5153 k = 0.3571 0.1301-0.0000 ( 4123 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.2798 -4.2798 -3.9222 -3.9222 -2.6581 -2.6581 -2.6124 -2.6123 -2.5486 -2.5486 1.0761 1.0761 2.2733 2.2734 2.4783 2.4784 2.6846 2.6848 3.0746 3.0747 3.4100 3.4100 4.5017 4.5017 6.2845 6.2845 6.8177 6.8178 7.2084 7.2084 8.0043 8.0043 8.4098 8.4099 9.6983 9.6983 11.9514 11.9514 12.5098 12.5098 k = 0.3810 0.1388-0.0000 ( 4131 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.2552 -4.2552 -3.9521 -3.9521 -2.6581 -2.6581 -2.6122 -2.6122 -2.5486 -2.5486 1.0877 1.0877 2.2732 2.2732 2.4824 2.4825 2.6919 2.6920 3.0960 3.0961 3.4226 3.4227 4.4274 4.4274 6.2656 6.2657 6.8001 6.8001 7.2366 7.2366 8.0351 8.0351 8.4445 8.4445 9.6713 9.6713 11.9189 11.9189 12.5047 12.5047 k = 0.4048 0.1474-0.0000 ( 4135 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.2298 -4.2298 -3.9820 -3.9820 -2.6581 -2.6581 -2.6120 -2.6120 -2.5486 -2.5486 1.0974 1.0974 2.2731 2.2731 2.4857 2.4857 2.6978 2.6980 3.1154 3.1154 3.4370 3.4370 4.3605 4.3605 6.2500 6.2500 6.7855 6.7855 7.2603 7.2603 8.0611 8.0611 8.4737 8.4737 9.6486 9.6486 11.8910 11.8911 12.5002 12.5002 k = 0.4286 0.1561-0.0000 ( 4143 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.2039 -4.2039 -4.0114 -4.0114 -2.6581 -2.6581 -2.6119 -2.6119 -2.5486 -2.5486 1.1052 1.1052 2.2731 2.2731 2.4882 2.4882 2.7025 2.7026 3.1315 3.1315 3.4518 3.4519 4.3035 4.3035 6.2378 6.2378 6.7740 6.7740 7.2792 7.2792 8.0819 8.0819 8.4970 8.4970 9.6307 9.6307 11.8686 11.8686 12.4966 12.4967 k = 0.4524 0.1648-0.0000 ( 4139 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.1785 -4.1785 -4.0394 -4.0394 -2.6581 -2.6581 -2.6119 -2.6119 -2.5486 -2.5486 1.1108 1.1108 2.2731 2.2731 2.4900 2.4900 2.7058 2.7059 3.1434 3.1434 3.4653 3.4654 4.2594 4.2594 6.2290 6.2290 6.7657 6.7657 7.2929 7.2929 8.0970 8.0970 8.5139 8.5139 9.6177 9.6177 11.8522 11.8522 12.4943 12.4943 k = 0.4762 0.1734-0.0000 ( 4139 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.1560 -4.1560 -4.0634 -4.0634 -2.6581 -2.6581 -2.6118 -2.6118 -2.5486 -2.5486 1.1142 1.1142 2.2731 2.2731 2.4911 2.4911 2.7078 2.7078 3.1508 3.1508 3.4749 3.4749 4.2312 4.2312 6.2237 6.2237 6.7607 6.7607 7.3013 7.3013 8.1061 8.1061 8.5242 8.5242 9.6098 9.6098 11.8421 11.8421 12.4932 12.4933 k = 0.5000 0.1821-0.0000 ( 4136 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.1452 -4.1452 -4.0748 -4.0748 -2.6581 -2.6581 -2.6118 -2.6118 -2.5486 -2.5486 1.1154 1.1154 2.2731 2.2731 2.4915 2.4915 2.7084 2.7084 3.1533 3.1533 3.4784 3.4784 4.2215 4.2215 6.2219 6.2219 6.7591 6.7591 7.3041 7.3041 8.1092 8.1092 8.5277 8.5277 9.6071 9.6071 11.8388 11.8388 12.4931 12.4931 k = 0.5000 0.1821-0.0000 ( 4136 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.1452 -4.1452 -4.0748 -4.0748 -2.6581 -2.6581 -2.6118 -2.6118 -2.5486 -2.5486 1.1154 1.1154 2.2731 2.2731 2.4915 2.4915 2.7084 2.7084 3.1533 3.1533 3.4784 3.4784 4.2215 4.2215 6.2219 6.2219 6.7591 6.7591 7.3041 7.3041 8.1092 8.1092 8.5277 8.5277 9.6071 9.6071 11.8388 11.8388 12.4931 12.4931 k = 0.4939 0.1990 0.0179 ( 4146 PWs) bands (ev): -4.7892 -4.7891 -4.7651 -4.7651 -4.1445 -4.1442 -4.0741 -4.0738 -2.6581 -2.6579 -2.6117 -2.6117 -2.5487 -2.5486 1.1150 1.1160 2.2668 2.2795 2.4851 2.4969 2.7007 2.7177 3.1477 3.1586 3.4777 3.4788 4.2163 4.2272 6.2119 6.2241 6.7501 6.7542 7.2917 7.3259 8.0872 8.1203 8.5174 8.5176 9.6194 9.6254 11.8326 11.8334 12.4666 12.4917 k = 0.4877 0.2158 0.0359 ( 4146 PWs) bands (ev): -4.7893 -4.7890 -4.7654 -4.7654 -4.1422 -4.1416 -4.0718 -4.0711 -2.6578 -2.6575 -2.6114 -2.6113 -2.5487 -2.5486 1.1147 1.1169 2.2607 2.2860 2.4780 2.5017 2.6947 2.7285 3.1421 3.1637 3.4767 3.4788 4.2117 4.2335 6.1936 6.2183 6.7305 6.7364 7.2875 7.3549 8.0524 8.1212 8.4887 8.4917 9.6607 9.6707 11.8156 11.8159 12.4310 12.4814 k = 0.4816 0.2327 0.0538 ( 4142 PWs) bands (ev): -4.7895 -4.7890 -4.7660 -4.7659 -4.1383 -4.1374 -4.0677 -4.0667 -2.6574 -2.6569 -2.6108 -2.6108 -2.5487 -2.5486 1.1148 1.1180 2.2548 2.2927 2.4700 2.5058 2.6904 2.7406 3.1363 3.1685 3.4755 3.4784 4.2075 4.2405 6.1656 6.2034 6.7058 6.7105 7.2872 7.3871 8.0021 8.1103 8.4491 8.4596 9.7252 9.7361 11.7846 11.7894 12.4021 12.4583 k = 0.4754 0.2496 0.0718 ( 4132 PWs) bands (ev): -4.7896 -4.7890 -4.7667 -4.7666 -4.1328 -4.1316 -4.0621 -4.0607 -2.6567 -2.6561 -2.6100 -2.6100 -2.5487 -2.5485 1.1150 1.1193 2.2490 2.2996 2.4612 2.5094 2.6878 2.7540 3.1305 3.1728 3.4739 3.4776 4.2037 4.2481 6.1267 6.1780 6.6815 6.6827 7.2847 7.4178 7.9356 8.0855 8.4092 8.4290 9.8062 9.8147 11.7412 11.7541 12.3822 12.4326 k = 0.4693 0.2664 0.0897 ( 4126 PWs) bands (ev): -4.7898 -4.7890 -4.7676 -4.7675 -4.1257 -4.1242 -4.0548 -4.0532 -2.6559 -2.6551 -2.6089 -2.6089 -2.5487 -2.5485 1.1154 1.1207 2.2434 2.3065 2.4517 2.5125 2.6868 2.7684 3.1246 3.1766 3.4721 3.4762 4.2003 4.2564 6.0764 6.1409 6.6587 6.6618 7.2748 7.4423 7.8556 8.0457 8.3772 8.4042 9.8976 9.9005 11.6873 11.7115 12.3712 12.4108 k = 0.4631 0.2833 0.1077 ( 4126 PWs) bands (ev): -4.7900 -4.7890 -4.7686 -4.7686 -4.1171 -4.1153 -4.0459 -4.0440 -2.6549 -2.6540 -2.6076 -2.6075 -2.5487 -2.5484 1.1159 1.1223 2.2379 2.3135 2.4416 2.5153 2.6874 2.7837 3.1185 3.1797 3.4699 3.4742 4.1971 4.2653 6.0155 6.0923 6.6418 6.6489 7.2528 7.4543 7.7691 7.9943 8.3556 8.3857 9.9890 9.9949 11.6257 11.6639 12.3681 12.3951 k = 0.4570 0.3002 0.1256 ( 4132 PWs) bands (ev): -4.7903 -4.7891 -4.7697 -4.7697 -4.1070 -4.1048 -4.0355 -4.0334 -2.6538 -2.6528 -2.6060 -2.6059 -2.5486 -2.5483 1.1166 1.1239 2.2325 2.3205 2.4310 2.5178 2.6893 2.7998 3.1122 3.1820 3.4673 3.4713 4.1941 4.2748 5.9456 6.0338 6.6332 6.6433 7.2157 7.4429 7.6891 7.9373 8.3422 8.3723 10.0771 10.0950 11.5596 11.6140 12.3712 12.3859 k = 0.4509 0.3170 0.1436 ( 4124 PWs) bands (ev): -4.7906 -4.7892 -4.7710 -4.7709 -4.0954 -4.0928 -4.0237 -4.0214 -2.6526 -2.6515 -2.6041 -2.6039 -2.5484 -2.5481 1.1174 1.1256 2.2273 2.3276 2.4202 2.5200 2.6925 2.8166 3.1056 3.1834 3.4642 3.4677 4.1912 4.2848 5.8692 5.9682 6.6318 6.6444 7.1628 7.3931 7.6330 7.8798 8.3339 8.3624 10.1621 10.1957 11.4920 11.5648 12.3791 12.3827 k = 0.4447 0.3339 0.1615 ( 4132 PWs) bands (ev): -4.7910 -4.7895 -4.7723 -4.7721 -4.0823 -4.0793 -4.0105 -4.0080 -2.6513 -2.6501 -2.6020 -2.6016 -2.5482 -2.5478 1.1182 1.1272 2.2222 2.3346 2.4091 2.5221 2.6968 2.8339 3.0986 3.1837 3.4605 3.4630 4.1882 4.2952 5.7888 5.8985 6.6360 6.6511 7.0955 7.3061 7.6016 7.8239 8.3282 8.3546 10.2422 10.2954 11.4254 11.5193 12.3845 12.3905 k = 0.4386 0.3508 0.1795 ( 4124 PWs) bands (ev): -4.7916 -4.7898 -4.7736 -4.7733 -4.0679 -4.0644 -3.9960 -3.9934 -2.6500 -2.6488 -2.5995 -2.5990 -2.5477 -2.5474 1.1189 1.1288 2.2173 2.3414 2.3981 2.5240 2.7020 2.8517 3.0911 3.1829 3.4561 3.4571 4.1852 4.3060 5.7067 5.8273 6.6429 6.6621 7.0180 7.1996 7.5789 7.7694 8.3234 8.3480 10.3157 10.3933 11.3617 11.4805 12.3905 12.4045 k = 0.4324 0.3676 0.1974 ( 4134 PWs) bands (ev): -4.7922 -4.7902 -4.7748 -4.7745 -4.0521 -4.0482 -3.9802 -3.9775 -2.6487 -2.6475 -2.5967 -2.5960 -2.5472 -2.5469 1.1196 1.1302 2.2125 2.3480 2.3874 2.5258 2.7079 2.8696 3.0829 3.1809 3.4498 3.4508 4.1821 4.3170 5.6249 5.7571 6.6474 6.6758 6.9374 7.0864 7.5544 7.7143 8.3187 8.3418 10.3813 10.4885 11.3028 11.4508 12.3999 12.4202 k = 0.4263 0.3845 0.2154 ( 4128 PWs) bands (ev): -4.7930 -4.7908 -4.7760 -4.7756 -4.0351 -4.0308 -3.9634 -3.9605 -2.6474 -2.6463 -2.5937 -2.5928 -2.5463 -2.5461 1.1202 1.1314 2.2079 2.3536 2.3776 2.5275 2.7142 2.8875 3.0741 3.1775 3.4410 3.4446 4.1788 4.3279 5.5453 5.6897 6.6382 6.6891 6.8676 6.9746 7.5234 7.6567 8.3138 8.3357 10.4383 10.5806 11.2497 11.4321 12.4118 12.4370 k = 0.4201 0.4014 0.2333 ( 4138 PWs) bands (ev): -4.7940 -4.7916 -4.7771 -4.7766 -4.0169 -4.0121 -3.9455 -3.9425 -2.6462 -2.6451 -2.5904 -2.5894 -2.5451 -2.5450 1.1205 1.1323 2.2035 2.3557 2.3715 2.5291 2.7208 2.9049 3.0645 3.1728 3.4307 3.4373 4.1754 4.3384 5.4693 5.6267 6.5963 6.6920 6.8299 6.8762 7.4842 7.5946 8.3085 8.3296 10.4861 10.6692 11.2036 11.4258 12.4256 12.4541 k = 0.4140 0.4182 0.2513 ( 4138 PWs) bands (ev): -4.7951 -4.7926 -4.7780 -4.7775 -3.9975 -3.9924 -3.9266 -3.9235 -2.6450 -2.6440 -2.5870 -2.5859 -2.5436 -2.5435 1.1205 1.1328 2.1992 2.3502 2.3732 2.5306 2.7273 2.9210 3.0547 3.1666 3.4188 3.4288 4.1718 4.3483 5.3985 5.5693 6.5197 6.6551 6.8219 6.8282 7.4365 7.5268 8.3028 8.3234 10.5252 10.7537 11.1654 11.4322 12.4406 12.4709 k = 0.4079 0.4351 0.2692 ( 4138 PWs) bands (ev): -4.7963 -4.7937 -4.7787 -4.7782 -3.9772 -3.9717 -3.9069 -3.9037 -2.6439 -2.6430 -2.5835 -2.5823 -2.5417 -2.5414 1.1202 1.1329 2.1953 2.3415 2.3782 2.5320 2.7334 2.9345 3.0455 3.1589 3.4055 3.4193 4.1680 4.3570 5.3339 5.5183 6.4258 6.5702 6.8205 6.8466 7.3804 7.4525 8.2969 8.3171 10.5564 10.8325 11.1367 11.4508 12.4563 12.4866 k = 0.4017 0.4519 0.2872 ( 4122 PWs) bands (ev): -4.7977 -4.7950 -4.7793 -4.7787 -3.9559 -3.9501 -3.8864 -3.8831 -2.6429 -2.6421 -2.5801 -2.5789 -2.5392 -2.5386 1.1195 1.1324 2.1916 2.3326 2.3839 2.5334 2.7387 2.9426 3.0391 3.1498 3.3910 3.4088 4.1640 4.3641 5.2766 5.4744 6.3264 6.4709 6.8382 6.8746 7.3174 7.3716 8.2910 8.3110 10.5809 10.9022 11.1208 11.4806 12.4719 12.5004 k = 0.3956 0.4688 0.3051 ( 4126 PWs) bands (ev): -4.7992 -4.7965 -4.7797 -4.7792 -3.9339 -3.9277 -3.8653 -3.8618 -2.6420 -2.6413 -2.5768 -2.5757 -2.5361 -2.5349 1.1182 1.1313 2.1882 2.3239 2.3894 2.5346 2.7429 2.9415 3.0387 3.1391 3.3757 3.3976 4.1597 4.3689 5.2274 5.4378 6.2268 6.3716 6.8590 6.9080 7.2502 7.2842 8.2851 8.3050 10.6004 10.9544 11.1258 11.5198 12.4870 12.5115 k = 0.3894 0.4857 0.3231 ( 4132 PWs) bands (ev): -4.8007 -4.7980 -4.7800 -4.7796 -3.9112 -3.9047 -3.8436 -3.8400 -2.6412 -2.6405 -2.5738 -2.5729 -2.5321 -2.5304 1.1163 1.1295 2.1851 2.3157 2.3946 2.5357 2.7455 2.9298 3.0454 3.1272 3.3602 3.3860 4.1550 4.3707 5.1870 5.4087 6.1298 6.2770 6.8738 6.9445 7.1849 7.1912 8.2793 8.2991 10.6161 10.9802 11.1601 11.5668 12.5011 12.5187 k = 0.3833 0.5025 0.3410 ( 4132 PWs) bands (ev): -4.8023 -4.7996 -4.7802 -4.7798 -3.8880 -3.8813 -3.8215 -3.8177 -2.6404 -2.6399 -2.5712 -2.5704 -2.5273 -2.5249 1.1138 1.1269 2.1825 2.3082 2.3994 2.5367 2.7461 2.9094 3.0568 3.1141 3.3453 3.3744 4.1496 4.3689 5.1557 5.3867 6.0374 6.1892 6.8691 6.9810 7.0957 7.1346 8.2735 8.2933 10.6293 10.9862 11.2161 11.6200 12.5135 12.5211 k = 0.3771 0.5194 0.3590 ( 4130 PWs) bands (ev): -4.8039 -4.8012 -4.7803 -4.7800 -3.8643 -3.8575 -3.7991 -3.7950 -2.6397 -2.6393 -2.5689 -2.5684 -2.5217 -2.5186 1.1106 1.1234 2.1802 2.3013 2.4036 2.5375 2.7442 2.8828 3.0703 3.1004 3.3317 3.3633 4.1431 4.3627 5.1335 5.3715 5.9510 6.1096 6.8291 6.9713 7.0440 7.1155 8.2677 8.2875 10.6405 10.9844 11.2807 11.6782 12.5178 12.5239 k = 0.3710 0.5363 0.3769 ( 4134 PWs) bands (ev): -4.8055 -4.8028 -4.7804 -4.7802 -3.8404 -3.8335 -3.7764 -3.7720 -2.6391 -2.6388 -2.5669 -2.5666 -2.5154 -2.5115 1.1065 1.1191 2.1785 2.2952 2.4072 2.5380 2.7394 2.8517 3.0840 3.0866 3.3199 3.3530 4.1348 4.3517 5.1203 5.3623 5.8721 6.0395 6.7550 6.8728 7.0794 7.1269 8.2618 8.2817 10.6500 10.9800 11.3475 11.7403 12.5084 12.5318 k = 0.3649 0.5531 0.3949 ( 4130 PWs) bands (ev): -4.8071 -4.8044 -4.7805 -4.7803 -3.8165 -3.8096 -3.7536 -3.7489 -2.6385 -2.6383 -2.5652 -2.5651 -2.5083 -2.5038 1.1017 1.1138 2.1772 2.2898 2.4100 2.5382 2.7317 2.8173 3.0732 3.0968 3.3108 3.3438 4.1243 4.3354 5.1154 5.3585 5.8018 5.9799 6.6608 6.7645 7.1239 7.1555 8.2558 8.2759 10.6578 10.9741 11.4137 11.8054 12.4931 12.5369 k = 0.3587 0.5700 0.4128 ( 4126 PWs) bands (ev): -4.8086 -4.8060 -4.7805 -4.7803 -3.7927 -3.7858 -3.7309 -3.7257 -2.6380 -2.6379 -2.5638 -2.5637 -2.5007 -2.4954 1.0960 1.1076 2.1764 2.2851 2.4118 2.5378 2.7211 2.7809 3.0607 3.1080 3.3048 3.3358 4.1107 4.3137 5.1181 5.3589 5.7412 5.9315 6.5560 6.6542 7.1706 7.1926 8.2495 8.2697 10.6637 10.9663 11.4778 11.8724 12.4729 12.5389 k = 0.3526 0.5869 0.4307 ( 4128 PWs) bands (ev): -4.8101 -4.8075 -4.7805 -4.7804 -3.7691 -3.7624 -3.7082 -3.7026 -2.6375 -2.6375 -2.5627 -2.5623 -2.4925 -2.4866 1.0894 1.1003 2.1762 2.2813 2.4124 2.5365 2.7081 2.7438 3.0495 3.1170 3.3022 3.3292 4.0935 4.2866 5.1273 5.3621 5.6912 5.8949 6.4454 6.5442 7.2187 7.2343 8.2428 8.2632 10.6672 10.9557 11.5382 11.9404 12.4499 12.5373 k = 0.3464 0.6037 0.4487 ( 4120 PWs) bands (ev): -4.8115 -4.8089 -4.7805 -4.7804 -3.7460 -3.7395 -3.6858 -3.6797 -2.6371 -2.6371 -2.5617 -2.5611 -2.4839 -2.4773 1.0820 1.0922 2.1766 2.2782 2.4116 2.5339 2.6936 2.7073 3.0396 3.1235 3.3032 3.3240 4.0722 4.2546 5.1419 5.3666 5.6524 5.8702 6.3317 6.4367 7.2676 7.2788 8.2357 8.2563 10.6676 10.9409 11.5937 12.0078 12.4271 12.5314 k = 0.3403 0.6206 0.4666 ( 4116 PWs) bands (ev): -4.8129 -4.8103 -4.7804 -4.7804 -3.7236 -3.7174 -3.6637 -3.6571 -2.6368 -2.6367 -2.5607 -2.5600 -2.4750 -2.4678 1.0738 1.0831 2.1776 2.2758 2.4093 2.5291 2.6734 2.6787 3.0308 3.1274 3.3075 3.3199 4.0463 4.2181 5.1606 5.3700 5.6251 5.8572 6.2173 6.3346 7.3172 7.3249 8.2280 8.2488 10.6643 10.9207 11.6425 12.0717 12.4076 12.5200 k = 0.3342 0.6374 0.4846 ( 4110 PWs) bands (ev): -4.8141 -4.8116 -4.7804 -4.7803 -3.7020 -3.6960 -3.6421 -3.6350 -2.6365 -2.6364 -2.5598 -2.5590 -2.4659 -2.4580 1.0648 1.0733 2.1791 2.2742 2.4054 2.5207 2.6442 2.6644 3.0228 3.1292 3.3146 3.3170 4.0161 4.1781 5.1815 5.3692 5.6090 5.8553 6.1045 6.2413 7.3671 7.3721 8.2197 8.2407 10.6568 10.8939 11.6830 12.1256 12.3944 12.5023 k = 0.3280 0.6543 0.5025 ( 4118 PWs) bands (ev): -4.8153 -4.8128 -4.7803 -4.7803 -3.6814 -3.6758 -3.6210 -3.6136 -2.6363 -2.6361 -2.5590 -2.5580 -2.4565 -2.4480 1.0553 1.0628 2.1813 2.2733 2.3999 2.5073 2.6216 2.6516 3.0155 3.1293 3.3148 3.3237 3.9816 4.1353 5.2021 5.3597 5.6039 5.8625 5.9974 6.1614 7.4170 7.4198 8.2106 8.2318 10.6443 10.8596 11.7137 12.1552 12.3890 12.4855 k = 0.3219 0.6712 0.5205 ( 4120 PWs) bands (ev): -4.8164 -4.8139 -4.7803 -4.7803 -3.6621 -3.6567 -3.6007 -3.5929 -2.6361 -2.6358 -2.5582 -2.5572 -2.4471 -2.4381 1.0453 1.0518 2.1842 2.2730 2.3932 2.4891 2.6066 2.6410 3.0083 3.1281 3.3133 3.3344 3.9435 4.0910 5.2187 5.3363 5.6098 5.8619 5.9162 6.1001 7.4668 7.4677 8.2006 8.2221 10.6264 10.8172 11.7336 12.1407 12.3914 12.4900 k = 0.3157 0.6880 0.5384 ( 4128 PWs) bands (ev): -4.8173 -4.8149 -4.7803 -4.7802 -3.6441 -3.6389 -3.5812 -3.5732 -2.6358 -2.6356 -2.5574 -2.5563 -2.4377 -2.4281 1.0350 1.0405 2.1876 2.2733 2.3860 2.4679 2.5978 2.6329 3.0011 3.1262 3.3121 3.3458 3.9025 4.0461 5.2249 5.2946 5.6266 5.7966 5.9235 6.0611 7.5154 7.5161 8.1898 8.2115 10.6027 10.7668 11.7425 12.0808 12.3994 12.5230 k = 0.3096 0.7049 0.5564 ( 4130 PWs) bands (ev): -4.8182 -4.8158 -4.7802 -4.7802 -3.6277 -3.6227 -3.5626 -3.5545 -2.6357 -2.6354 -2.5568 -2.5556 -2.4283 -2.4183 1.0247 1.0292 2.1917 2.2741 2.3788 2.4463 2.5929 2.6274 2.9937 3.1239 3.3111 3.3576 3.8596 4.0016 5.2118 5.2335 5.6538 5.7356 5.9584 6.0452 7.5625 7.5646 8.1780 8.1999 10.5731 10.7087 11.7407 11.9950 12.4088 12.5661 k = 0.3034 0.7218 0.5743 ( 4146 PWs) bands (ev): -4.8190 -4.8166 -4.7802 -4.7802 -3.6130 -3.6081 -3.5451 -3.5370 -2.6355 -2.6352 -2.5561 -2.5549 -2.4191 -2.4087 1.0145 1.0181 2.1964 2.2754 2.3726 2.4261 2.5906 2.6242 2.9857 3.1213 3.3099 3.3690 3.8157 3.9587 5.1556 5.1713 5.6907 5.7044 6.0027 6.0498 7.6088 7.6121 8.1651 8.1873 10.5375 10.6439 11.7288 11.8979 12.4150 12.5996 k = 0.2973 0.7386 0.5923 ( 4146 PWs) bands (ev): -4.8196 -4.8172 -4.7802 -4.7801 -3.6002 -3.5953 -3.5287 -3.5208 -2.6353 -2.6351 -2.5555 -2.5542 -2.4103 -2.3995 1.0049 1.0075 2.2018 2.2771 2.3681 2.4087 2.5899 2.6230 2.9771 3.1188 3.3082 3.3797 3.7721 3.9181 5.0652 5.1037 5.7043 5.7363 6.0542 6.0707 7.6538 7.6583 8.1512 8.1737 10.4962 10.5733 11.7074 11.7968 12.4147 12.6188 k = 0.2912 0.7555 0.6102 ( 4142 PWs) bands (ev): -4.8202 -4.8178 -4.7801 -4.7801 -3.5895 -3.5845 -3.5135 -3.5059 -2.6352 -2.6350 -2.5550 -2.5536 -2.4017 -2.3907 0.9959 0.9977 2.2078 2.2793 2.3659 2.3948 2.5902 2.6236 2.9678 3.1164 3.3059 3.3889 3.7300 3.8809 4.9665 5.0165 5.7282 5.7897 6.1039 6.1119 7.6974 7.7029 8.1361 8.1589 10.4496 10.4981 11.6773 11.6953 12.4070 12.6252 k = 0.2850 0.7724 0.6282 ( 4138 PWs) bands (ev): -4.8206 -4.8183 -4.7801 -4.7801 -3.5811 -3.5759 -3.4995 -3.4923 -2.6351 -2.6349 -2.5545 -2.5531 -2.3937 -2.3825 0.9879 0.9890 2.2145 2.2820 2.3665 2.3846 2.5915 2.6256 2.9577 3.1143 3.3026 3.3954 3.6911 3.8476 4.8628 4.9178 5.7680 5.8501 6.1462 6.1750 7.7392 7.7456 8.1199 8.1431 10.3982 10.4194 11.5953 11.6395 12.3929 12.6162 k = 0.2789 0.7892 0.6461 ( 4136 PWs) bands (ev): -4.8209 -4.8186 -4.7801 -4.7800 -3.5750 -3.5697 -3.4867 -3.4801 -2.6350 -2.6348 -2.5541 -2.5527 -2.3862 -2.3749 0.9812 0.9816 2.2219 2.2854 2.3701 2.3784 2.5934 2.6289 2.9466 3.1124 3.2984 3.3977 3.6574 3.8189 4.7563 4.8131 5.8183 5.9166 6.1952 6.2429 7.7790 7.7862 8.1025 8.1261 10.3382 10.3426 11.4978 11.5952 12.3747 12.5928 k = 0.2727 0.8061 0.6641 ( 4142 PWs) bands (ev): -4.8211 -4.8189 -4.7801 -4.7800 -3.5715 -3.5661 -3.4752 -3.4692 -2.6349 -2.6347 -2.5537 -2.5524 -2.3794 -2.3681 0.9757 0.9759 2.2302 2.2896 2.3761 2.3768 2.5960 2.6332 2.9344 3.1108 3.2930 3.3939 3.6313 3.7953 4.6490 4.7059 5.8758 5.9888 6.2492 6.3151 7.8163 7.8244 8.0839 8.1081 10.2554 10.2835 11.4036 11.5458 12.3545 12.5615 k = 0.2666 0.8230 0.6820 ( 4146 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5706 -3.5651 -3.4649 -3.4596 -2.6348 -2.6346 -2.5534 -2.5521 -2.3734 -2.3621 0.9715 0.9722 2.2392 2.2945 2.3776 2.3867 2.5993 2.6385 2.9214 3.1096 3.2868 3.3824 3.6148 3.7769 4.5419 4.5982 5.9382 6.0660 6.3067 6.3909 7.8510 7.8599 8.0641 8.0890 10.1720 10.2217 11.3133 11.4930 12.3340 12.5279 k = 0.2666 0.8230 0.6820 ( 4146 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5706 -3.5651 -3.4649 -3.4596 -2.6348 -2.6346 -2.5534 -2.5521 -2.3734 -2.3621 0.9715 0.9722 2.2392 2.2945 2.3776 2.3867 2.5993 2.6385 2.9214 3.1096 3.2868 3.3824 3.6148 3.7769 4.5419 4.5982 5.9382 6.0660 6.3067 6.3909 7.8510 7.8599 8.0641 8.0890 10.1720 10.2217 11.3133 11.4930 12.3340 12.5279 k = 0.2423 0.8188 0.6864 ( 4148 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5710 -3.5655 -3.4623 -3.4572 -2.6348 -2.6346 -2.5534 -2.5521 -2.3719 -2.3608 0.9708 0.9716 2.2416 2.2944 2.3804 2.3928 2.6003 2.6404 2.9169 3.1094 3.2833 3.3727 3.6118 3.7700 4.5248 4.5808 5.9248 6.0362 6.3694 6.4378 7.8597 7.8689 8.0588 8.0840 10.1429 10.1954 11.2987 11.4826 12.3318 12.5206 k = 0.2181 0.8147 0.6908 ( 4149 PWs) bands (ev): -4.8211 -4.8190 -4.7801 -4.7800 -3.5719 -3.5666 -3.4594 -3.4547 -2.6347 -2.6346 -2.5533 -2.5520 -2.3703 -2.3595 0.9702 0.9710 2.2438 2.2916 2.3873 2.4048 2.6016 2.6434 2.9099 3.1092 3.2763 3.3509 3.6092 3.7575 4.5254 4.5811 5.8689 5.9568 6.4787 6.5238 7.8696 7.8792 8.0532 8.0787 10.0977 10.1488 11.2980 11.4784 12.3345 12.5152 k = 0.1939 0.8105 0.6952 ( 4147 PWs) bands (ev): -4.8210 -4.8190 -4.7800 -4.7800 -3.5732 -3.5681 -3.4565 -3.4520 -2.6347 -2.6346 -2.5532 -2.5520 -2.3685 -2.3583 0.9697 0.9705 2.2456 2.2873 2.3983 2.4213 2.6032 2.6480 2.9003 3.1089 3.2658 3.3182 3.6077 3.7412 4.5424 4.5975 5.7923 5.8650 6.5965 6.6263 7.8806 7.8908 8.0472 8.0732 10.0391 10.0856 11.3092 11.4796 12.3416 12.5116 k = 0.1696 0.8064 0.6996 ( 4143 PWs) bands (ev): -4.8209 -4.8191 -4.7800 -4.7800 -3.5745 -3.5698 -3.4536 -3.4495 -2.6347 -2.6346 -2.5531 -2.5520 -2.3667 -2.3573 0.9693 0.9701 2.2471 2.2824 2.4130 2.4406 2.6053 2.6546 2.8877 3.1079 3.2526 3.2769 3.6076 3.7230 4.5735 4.6279 5.7067 5.7698 6.7124 6.7323 7.8927 7.9037 8.0409 8.0676 9.9707 10.0109 11.3289 11.4848 12.3526 12.5096 k = 0.1454 0.8023 0.7040 ( 4145 PWs) bands (ev): -4.8207 -4.8191 -4.7800 -4.7800 -3.5759 -3.5717 -3.4509 -3.4472 -2.6347 -2.6346 -2.5530 -2.5520 -2.3649 -2.3564 0.9689 0.9698 2.2482 2.2774 2.4308 2.4609 2.6082 2.6639 2.8723 3.1050 3.2312 3.2374 3.6087 3.7048 4.6163 4.6696 5.6174 5.6743 6.8219 6.8351 7.9057 7.9179 8.0346 8.0620 9.8970 9.9302 11.3539 11.4918 12.3671 12.5087 k = 0.1212 0.7981 0.7084 ( 4143 PWs) bands (ev): -4.8206 -4.8192 -4.7800 -4.7800 -3.5771 -3.5735 -3.4484 -3.4452 -2.6347 -2.6346 -2.5529 -2.5521 -2.3631 -2.3557 0.9687 0.9694 2.2491 2.2726 2.4509 2.4806 2.6125 2.6766 2.8544 3.0960 3.1878 3.2213 3.6108 3.6879 4.6684 4.7203 5.5273 5.5799 6.9217 6.9301 7.9194 7.9332 8.0284 8.0565 9.8226 9.8488 11.3810 11.4988 12.3844 12.5083 k = 0.0969 0.7940 0.7129 ( 4149 PWs) bands (ev): -4.8204 -4.8193 -4.7800 -4.7800 -3.5781 -3.5751 -3.4462 -3.4436 -2.6346 -2.6346 -2.5528 -2.5521 -2.3613 -2.3553 0.9685 0.9691 2.2500 2.2683 2.4716 2.4979 2.6187 2.6923 2.8357 3.0710 3.1590 3.2055 3.6137 3.6730 4.7276 4.7776 5.4386 5.4876 7.0087 7.0137 7.9335 7.9491 8.0225 8.0510 9.7523 9.7720 11.4082 11.5041 12.4038 12.5076 k = 0.0727 0.7898 0.7173 ( 4143 PWs) bands (ev): -4.8202 -4.8193 -4.7800 -4.7800 -3.5789 -3.5766 -3.4443 -3.4424 -2.6346 -2.6346 -2.5527 -2.5522 -2.3598 -2.3551 0.9684 0.9689 2.2511 2.2644 2.4912 2.5115 2.6281 2.7077 2.8212 3.0280 3.1489 3.1908 3.6173 3.6603 4.7916 4.8386 5.3534 5.3991 7.0800 7.0826 7.9474 7.9647 8.0174 8.0454 9.6909 9.7049 11.4336 11.5065 12.4243 12.5054 k = 0.0485 0.7857 0.7217 ( 4141 PWs) bands (ev): -4.8201 -4.8195 -4.7800 -4.7800 -3.5793 -3.5778 -3.4429 -3.4416 -2.6346 -2.6346 -2.5526 -2.5523 -2.3584 -2.3552 0.9683 0.9687 2.2523 2.2611 2.5075 2.5206 2.6419 2.7131 2.8215 2.9780 3.1483 3.1779 3.6217 3.6496 4.8570 4.8986 5.2763 5.3167 7.1329 7.1341 7.9603 7.9773 8.0144 8.0392 9.6433 9.6521 11.4561 11.5052 12.4446 12.5006 k = 0.0242 0.7816 0.7261 ( 4131 PWs) bands (ev): -4.8199 -4.8196 -4.7800 -4.7800 -3.5795 -3.5787 -3.4419 -3.4412 -2.6346 -2.6346 -2.5525 -2.5523 -2.3572 -2.3556 0.9683 0.9685 2.2539 2.2583 2.5188 2.5250 2.6603 2.7019 2.8440 2.9280 3.1519 3.1670 3.6269 3.6406 4.9174 4.9460 5.2186 5.2465 7.1655 7.1659 7.9713 7.9826 8.0167 8.0321 9.6135 9.6178 11.4749 11.4995 12.4635 12.4921 k = 0.0000 0.7774 0.7305 ( 4128 PWs) bands (ev): -4.8197 -4.8197 -4.7800 -4.7800 -3.5793 -3.5793 -3.4413 -3.4413 -2.6346 -2.6346 -2.5524 -2.5524 -2.3563 -2.3563 0.9684 0.9684 2.2559 2.2559 2.5246 2.5246 2.6817 2.6817 2.8820 2.8820 3.1583 3.1583 3.6332 3.6332 4.9555 4.9555 5.2054 5.2054 7.1766 7.1766 7.9794 7.9794 8.0240 8.0240 9.6046 9.6046 11.4894 11.4894 12.4797 12.4797 k = 0.0000 0.7774 0.7305 ( 4128 PWs) bands (ev): -4.8197 -4.8197 -4.7800 -4.7800 -3.5793 -3.5793 -3.4413 -3.4413 -2.6346 -2.6346 -2.5524 -2.5524 -2.3563 -2.3563 0.9684 0.9684 2.2559 2.2559 2.5246 2.5246 2.6817 2.6817 2.8820 2.8820 3.1583 3.1583 3.6332 3.6332 4.9555 4.9555 5.2054 5.2054 7.1766 7.1766 7.9794 7.9794 8.0240 8.0240 9.6046 9.6046 11.4894 11.4894 12.4797 12.4797 k = 0.0061 0.7607 0.7483 ( 4136 PWs) bands (ev): -4.8197 -4.8196 -4.7801 -4.7800 -3.5807 -3.5769 -3.4425 -3.4389 -2.6344 -2.6343 -2.5526 -2.5523 -2.3566 -2.3562 0.9694 0.9698 2.2470 2.2652 2.5140 2.5351 2.6802 2.6843 2.8808 2.8840 3.1523 3.1641 3.6307 3.6365 4.9540 4.9586 5.2022 5.2101 7.1671 7.1819 7.9637 7.9704 8.0127 8.0232 9.6062 9.6200 11.4674 11.5036 12.4132 12.4904 k = 0.0122 0.7439 0.7661 ( 4144 PWs) bands (ev): -4.8196 -4.8193 -4.7802 -4.7801 -3.5812 -3.5736 -3.4424 -3.4353 -2.6336 -2.6334 -2.5527 -2.5521 -2.3571 -2.3565 0.9729 0.9737 2.2385 2.2748 2.5035 2.5456 2.6800 2.6881 2.8805 2.8868 3.1461 3.1698 3.6289 3.6404 4.9543 4.9633 5.2003 5.2161 7.1530 7.1832 7.9213 7.9405 7.9920 8.0079 9.6237 9.6514 11.4368 11.5098 12.3172 12.4440 k = 0.0183 0.7272 0.7839 ( 4146 PWs) bands (ev): -4.8193 -4.8189 -4.7805 -4.7803 -3.5807 -3.5694 -3.4409 -3.4304 -2.6323 -2.6321 -2.5528 -2.5519 -2.3579 -2.3570 0.9788 0.9800 2.2304 2.2847 2.4931 2.5560 2.6810 2.6930 2.8812 2.8902 3.1397 3.1753 3.6281 3.6451 4.9561 4.9697 5.1997 5.2235 7.1338 7.1805 7.8559 7.8926 7.9613 7.9792 9.6544 9.6961 11.3966 11.5071 12.2082 12.3693 k = 0.0244 0.7105 0.8017 ( 4148 PWs) bands (ev): -4.8189 -4.8183 -4.7808 -4.7806 -3.5792 -3.5644 -3.4381 -3.4244 -2.6306 -2.6302 -2.5529 -2.5517 -2.3589 -2.3577 0.9871 0.9888 2.2228 2.2950 2.4829 2.5664 2.6829 2.6990 2.8832 2.8943 3.1332 3.1808 3.6283 3.6504 4.9595 4.9777 5.2005 5.2323 7.1085 7.1738 7.7725 7.8298 7.9201 7.9390 9.6943 9.7507 11.3460 11.4940 12.0945 12.2847 k = 0.0305 0.6937 0.8196 ( 4146 PWs) bands (ev): -4.8184 -4.8176 -4.7812 -4.7809 -3.5766 -3.5586 -3.4339 -3.4173 -2.6283 -2.6278 -2.5529 -2.5514 -2.3602 -2.3587 0.9979 1.0000 2.2156 2.3053 2.4730 2.5767 2.6858 2.7060 2.8865 2.8989 3.1265 3.1862 3.6295 3.6564 4.9643 4.9871 5.2026 5.2425 7.0761 7.1627 7.6750 7.7563 7.8691 7.8888 9.7395 9.8117 11.2842 11.4684 11.9813 12.1973 k = 0.0366 0.6770 0.8374 ( 4146 PWs) bands (ev): -4.8177 -4.8168 -4.7816 -4.7813 -3.5731 -3.5521 -3.4284 -3.4091 -2.6256 -2.6250 -2.5528 -2.5510 -2.3618 -2.3600 1.0111 1.0136 2.2089 2.3157 2.4636 2.5869 2.6894 2.7137 2.8912 2.9039 3.1197 3.1916 3.6319 3.6631 4.9704 4.9979 5.2059 5.2541 7.0352 7.1466 7.5675 7.6766 7.8094 7.8302 9.7862 9.8760 11.2117 11.4289 11.8719 12.1089 k = 0.0427 0.6602 0.8552 ( 4152 PWs) bands (ev): -4.8170 -4.8159 -4.7822 -4.7817 -3.5686 -3.5450 -3.4215 -3.3998 -2.6225 -2.6218 -2.5525 -2.5504 -2.3636 -2.3616 1.0267 1.0297 2.2026 2.3259 2.4547 2.5970 2.6935 2.7219 2.8976 2.9094 3.1128 3.1970 3.6356 3.6705 4.9776 5.0100 5.2104 5.2672 6.9842 7.1242 7.4535 7.5948 7.7423 7.7644 9.8308 9.9410 11.1297 11.3751 11.7679 12.0192 k = 0.0488 0.6435 0.8730 ( 4162 PWs) bands (ev): -4.8161 -4.8149 -4.7827 -4.7822 -3.5630 -3.5372 -3.4132 -3.3895 -2.6190 -2.6183 -2.5520 -2.5496 -2.3657 -2.3635 1.0447 1.0483 2.1967 2.3355 2.4468 2.6070 2.6978 2.7306 2.9058 2.9153 3.1059 3.2026 3.6407 3.6786 4.9856 5.0231 5.2162 5.2815 6.9220 7.0930 7.3372 7.5145 7.6689 7.6931 9.8705 10.0047 11.0405 11.3096 11.6686 11.9273 k = 0.0549 0.6268 0.8908 ( 4160 PWs) bands (ev): -4.8153 -4.8139 -4.7833 -4.7827 -3.5566 -3.5289 -3.4035 -3.3783 -2.6154 -2.6145 -2.5512 -2.5485 -2.3681 -2.3656 1.0650 1.0692 2.1914 2.3443 2.4402 2.6169 2.7023 2.7396 2.9158 2.9215 3.0990 3.2084 3.6475 3.6876 4.9941 5.0370 5.2232 5.2973 6.8478 7.0475 7.2255 7.4379 7.5906 7.6182 9.9024 10.0651 10.9465 11.2375 11.5714 11.8323 k = 0.0610 0.6100 0.9086 ( 4166 PWs) bands (ev): -4.8143 -4.8128 -4.7840 -4.7833 -3.5492 -3.5201 -3.3926 -3.3661 -2.6116 -2.6106 -2.5500 -2.5469 -2.3707 -2.3681 1.0876 1.0925 2.1866 2.3514 2.4356 2.6268 2.7066 2.7486 2.9267 2.9291 3.0921 3.2143 3.6560 3.6975 5.0029 5.0516 5.2313 5.3143 6.7621 6.9764 7.1302 7.3655 7.5087 7.5418 9.9238 10.1204 10.8508 11.1650 11.4733 11.7340 k = 0.0671 0.5933 0.9265 ( 4162 PWs) bands (ev): -4.8134 -4.8118 -4.7846 -4.7838 -3.5409 -3.5107 -3.3803 -3.3530 -2.6078 -2.6067 -2.5481 -2.5448 -2.3737 -2.3709 1.1126 1.1182 2.1823 2.3561 2.4338 2.6364 2.7106 2.7575 2.9341 2.9422 3.0855 3.2205 3.6665 3.7084 5.0113 5.0666 5.2407 5.3326 6.6664 6.8753 7.0560 7.2966 7.4248 7.4660 9.9324 10.1680 10.7571 11.0978 11.3720 11.6329 k = 0.0732 0.5765 0.9443 ( 4154 PWs) bands (ev): -4.8124 -4.8107 -4.7852 -4.7842 -3.5318 -3.5010 -3.3669 -3.3392 -2.6042 -2.6029 -2.5455 -2.5419 -2.3769 -2.3740 1.1398 1.1462 2.1787 2.3579 2.4353 2.6459 2.7143 2.7662 2.9410 2.9577 3.0791 3.2269 3.6792 3.7204 5.0189 5.0817 5.2512 5.3521 6.5629 6.7569 6.9904 7.2285 7.3414 7.3924 9.9263 10.2036 10.6702 11.0403 11.2669 11.5300 k = 0.0793 0.5598 0.9621 ( 4160 PWs) bands (ev): -4.8116 -4.8097 -4.7857 -4.7846 -3.5220 -3.4908 -3.3523 -3.3245 -2.6008 -2.5994 -2.5420 -2.5382 -2.3805 -2.3774 1.1692 1.1765 2.1756 2.3569 2.4399 2.6551 2.7175 2.7746 2.9479 2.9747 3.0731 3.2335 3.6942 3.7338 5.0251 5.0965 5.2628 5.3728 6.4538 6.6323 6.9229 7.1576 7.2622 7.3220 9.9048 10.2204 10.5973 10.9941 11.1585 11.4273 k = 0.0854 0.5431 0.9799 ( 4160 PWs) bands (ev): -4.8108 -4.8089 -4.7861 -4.7849 -3.5114 -3.4802 -3.3366 -3.3091 -2.5978 -2.5964 -2.5375 -2.5335 -2.3844 -2.3812 1.2007 1.2091 2.1733 2.3538 2.4468 2.6638 2.7202 2.7827 2.9550 2.9928 3.0676 3.2403 3.7117 3.7486 5.0291 5.1107 5.2754 5.3944 6.3411 6.5066 6.8497 7.0804 7.1907 7.2553 9.8685 10.2092 10.5468 10.9562 11.0506 11.3273 k = 0.0915 0.5263 0.9977 ( 4156 PWs) bands (ev): -4.8101 -4.8081 -4.7863 -4.7851 -3.5001 -3.4693 -3.3199 -3.2930 -2.5954 -2.5939 -2.5318 -2.5279 -2.3886 -2.3854 1.2342 1.2438 2.1717 2.3495 2.4552 2.6720 2.7224 2.7905 2.9621 3.0111 3.0633 3.2472 3.7319 3.7651 5.0301 5.1239 5.2889 5.4170 6.2268 6.3821 6.7703 6.9964 7.1271 7.1919 9.8192 10.1673 10.5197 10.9021 10.9666 11.2340 k = 0.0976 0.5096 1.0155 ( 4154 PWs) bands (ev): -4.8097 -4.8076 -4.7864 -4.7851 -3.4883 -3.4582 -3.3024 -3.2763 -2.5933 -2.5920 -2.5251 -2.5212 -2.3932 -2.3899 1.2697 1.2807 2.1710 2.3446 2.4643 2.6795 2.7242 2.7980 2.9694 3.0278 3.0615 3.2540 3.7549 3.7835 5.0273 5.1356 5.3030 5.4402 6.1123 6.2604 6.6859 6.9085 7.0690 7.1312 9.7594 10.1039 10.5025 10.8032 10.9329 11.1527 k = 0.1037 0.4928 1.0334 ( 4158 PWs) bands (ev): -4.8094 -4.8074 -4.7862 -4.7849 -3.4760 -3.4467 -3.2840 -3.2590 -2.5917 -2.5905 -2.5173 -2.5135 -2.3982 -2.3948 1.3071 1.3197 2.1713 2.3396 2.4738 2.6860 2.7255 2.8053 2.9769 3.0377 3.0671 3.2608 3.7806 3.8041 5.0198 5.1452 5.3172 5.4638 5.9991 6.1428 6.5977 6.8191 7.0142 7.0726 9.6920 10.0303 10.4767 10.6987 10.9091 11.0898 k = 0.1098 0.4761 1.0512 ( 4160 PWs) bands (ev): -4.8093 -4.8074 -4.7858 -4.7846 -3.4633 -3.4351 -3.2648 -3.2412 -2.5905 -2.5894 -2.5085 -2.5050 -2.4035 -2.4002 1.3461 1.3605 2.1727 2.3348 2.4834 2.6916 2.7264 2.8125 2.9845 3.0386 3.0816 3.2674 3.8089 3.8273 5.0068 5.1519 5.3308 5.4874 5.8888 6.0304 6.5073 6.7302 6.9616 7.0157 9.6192 9.9535 10.4254 10.6049 10.8830 11.0476 k = 0.1159 0.4594 1.0690 ( 4164 PWs) bands (ev): -4.8094 -4.8076 -4.7852 -4.7840 -3.4502 -3.4233 -3.2450 -3.2229 -2.5896 -2.5886 -2.4990 -2.4957 -2.4092 -2.4059 1.3866 1.4032 2.1753 2.3305 2.4927 2.6960 2.7268 2.8198 2.9922 3.0364 3.0990 3.2739 3.8391 3.8540 4.9874 5.1548 5.3426 5.5101 5.7837 5.9240 6.4160 6.6432 6.9106 6.9605 9.5428 9.8770 10.3436 10.5246 10.8562 11.0189 k = 0.1220 0.4426 1.0868 ( 4162 PWs) bands (ev): -4.8097 -4.8081 -4.7844 -4.7833 -3.4370 -3.4115 -3.2247 -3.2042 -2.5889 -2.5880 -2.4888 -2.4857 -2.4153 -2.4120 1.4285 1.4475 2.1794 2.3268 2.5018 2.6993 2.7268 2.8273 3.0002 3.0336 3.1162 3.2801 3.8700 3.8854 4.9611 5.1528 5.3502 5.5294 5.6885 5.8244 6.3249 6.5589 6.8614 6.9072 9.4640 9.8024 10.2426 10.4499 10.8303 10.9922 k = 0.1280 0.4259 1.1046 ( 4170 PWs) bands (ev): -4.8102 -4.8087 -4.7835 -4.7825 -3.4236 -3.3996 -3.2039 -3.1851 -2.5883 -2.5875 -2.4780 -2.4751 -2.4218 -2.4185 1.4713 1.4932 2.1850 2.3237 2.5105 2.7015 2.7263 2.8351 3.0082 3.0306 3.1321 3.2862 3.9015 3.9216 4.9276 5.1440 5.3489 5.5345 5.6185 5.7326 6.2354 6.4784 6.8144 6.8563 9.3839 9.7302 10.1345 10.3755 10.8023 10.9582 k = 0.1341 0.4091 1.1224 ( 4172 PWs) bands (ev): -4.8109 -4.8095 -4.7825 -4.7815 -3.4102 -3.3878 -3.1827 -3.1657 -2.5879 -2.5871 -2.4668 -2.4641 -2.4286 -2.4254 1.5149 1.5402 2.1925 2.3215 2.5188 2.7029 2.7253 2.8433 3.0162 3.0279 3.1460 3.2922 3.9344 3.9614 4.8870 5.1260 5.3304 5.5058 5.5974 5.6536 6.1485 6.4023 6.7703 6.8085 9.3030 9.6604 10.0258 10.3016 10.7676 10.9116 k = 0.1402 0.3924 1.1403 ( 4170 PWs) bands (ev): -4.8116 -4.8104 -4.7813 -4.7805 -3.3968 -3.3761 -3.1612 -3.1461 -2.5875 -2.5868 -2.4555 -2.4527 -2.4359 -2.4324 1.5588 1.5881 2.2021 2.3203 2.5267 2.7036 2.7240 2.8519 3.0226 3.0268 3.1576 3.2983 3.9693 4.0040 4.8400 5.0954 5.2899 5.4784 5.5526 5.6303 6.0656 6.3314 6.7297 6.7644 9.2220 9.5927 9.9198 10.2300 10.7233 10.8504 k = 0.1463 0.3756 1.1581 ( 4170 PWs) bands (ev): -4.8124 -4.8114 -4.7802 -4.7794 -3.3837 -3.3646 -3.1394 -3.1262 -2.5872 -2.5866 -2.4467 -2.4445 -2.4401 -2.4371 1.6026 1.6366 2.2140 2.3201 2.5343 2.7037 2.7224 2.8607 3.0215 3.0333 3.1667 3.3043 4.0062 4.0487 4.7878 5.0492 5.2389 5.4643 5.4819 5.6410 5.9887 6.2662 6.6931 6.7249 9.1414 9.5263 9.8188 10.1620 10.6683 10.7755 k = 0.1524 0.3589 1.1759 ( 4164 PWs) bands (ev): -4.8133 -4.8124 -4.7790 -4.7783 -3.3708 -3.3534 -3.1176 -3.1062 -2.5869 -2.5863 -2.4522 -2.4506 -2.4294 -2.4285 1.6458 1.6852 2.2285 2.3211 2.5416 2.7033 2.7210 2.8699 3.0187 3.0412 3.1731 3.3103 4.0448 4.0948 4.7319 4.9884 5.1886 5.4092 5.4579 5.6511 5.9206 6.2074 6.6611 6.6904 9.0617 9.4605 9.7244 10.0985 10.6038 10.6894 k = 0.1585 0.3422 1.1937 ( 4162 PWs) bands (ev): -4.8142 -4.8134 -4.7778 -4.7771 -3.3582 -3.3425 -3.0957 -3.0860 -2.5866 -2.5860 -2.4607 -2.4589 -2.4175 -2.4166 1.6880 1.7334 2.2458 2.3234 2.5487 2.7027 2.7200 2.8792 3.0157 3.0489 3.1770 3.3162 4.0848 4.1418 4.6739 4.9181 5.1397 5.3411 5.4484 5.6533 5.8657 6.1551 6.6339 6.6616 8.9837 9.3945 9.6379 10.0399 10.5317 10.5954 k = 0.1646 0.3254 1.2115 ( 4166 PWs) bands (ev): -4.8152 -4.8145 -4.7767 -4.7760 -3.3462 -3.3321 -3.0739 -3.0659 -2.5863 -2.5857 -2.4696 -2.4678 -2.4054 -2.4046 1.7285 1.7807 2.2660 2.3271 2.5558 2.7018 2.7199 2.8886 3.0122 3.0562 3.1788 3.3219 4.1254 4.1886 4.6154 4.8441 5.0894 5.2755 5.4350 5.6427 5.8292 6.1094 6.6115 6.6384 8.9081 9.3283 9.5599 9.9863 10.4536 10.4973 k = 0.1707 0.3087 1.2293 ( 4166 PWs) bands (ev): -4.8161 -4.8155 -4.7756 -4.7750 -3.3346 -3.3221 -3.0522 -3.0458 -2.5860 -2.5854 -2.4789 -2.4773 -2.3933 -2.3927 1.7669 1.8263 2.2890 2.3322 2.5632 2.7009 2.7213 2.8980 3.0082 3.0631 3.1788 3.3272 4.1657 4.2342 4.5580 4.7701 5.0361 5.2128 5.4164 5.6191 5.8116 6.0697 6.5940 6.6210 8.8358 9.2624 9.4901 9.9377 10.3691 10.4004 k = 0.1768 0.2919 1.2472 ( 4170 PWs) bands (ev): -4.8170 -4.8165 -4.7745 -4.7740 -3.3237 -3.3126 -3.0308 -3.0258 -2.5857 -2.5852 -2.4886 -2.4870 -2.3814 -2.3810 1.8027 1.8695 2.3143 2.3390 2.5713 2.7003 2.7245 2.9072 3.0034 3.0694 3.1777 3.3319 4.2045 4.2768 4.5028 4.6987 4.9795 5.1540 5.3924 5.5889 5.8061 6.0353 6.5808 6.6089 8.7675 9.1983 9.4276 9.8937 10.2748 10.3122 k = 0.1829 0.2752 1.2650 ( 4170 PWs) bands (ev): -4.8179 -4.8175 -4.7735 -4.7730 -3.3135 -3.3037 -3.0097 -3.0060 -2.5854 -2.5849 -2.4985 -2.4971 -2.3700 -2.3696 1.8358 1.9093 2.3406 2.3481 2.5805 2.7001 2.7299 2.9163 2.9977 3.0751 3.1760 3.3361 4.2399 4.3143 4.4513 4.6312 4.9213 5.1007 5.3640 5.5588 5.8057 6.0052 6.5717 6.6016 8.7042 9.1374 9.3710 9.8540 10.1746 10.2325 k = 0.1890 0.2585 1.2828 ( 4170 PWs) bands (ev): -4.8187 -4.8184 -4.7726 -4.7721 -3.3040 -3.2955 -2.9892 -2.9866 -2.5852 -2.5847 -2.5086 -2.5073 -2.3591 -2.3586 1.8660 1.9450 2.3563 2.3695 2.5917 2.7009 2.7378 2.9251 2.9908 3.0805 3.1742 3.3395 4.2692 4.3430 4.4055 4.5686 4.8640 5.0555 5.3332 5.5316 5.8061 5.9779 6.5660 6.5984 8.6465 9.0813 9.3193 9.8180 10.0744 10.1582 k = 0.1951 0.2417 1.3006 ( 4176 PWs) bands (ev): -4.8195 -4.8192 -4.7717 -4.7713 -3.2953 -3.2879 -2.9694 -2.9676 -2.5850 -2.5845 -2.5188 -2.5176 -2.3487 -2.3482 1.8934 1.9759 2.3675 2.3950 2.6057 2.7029 2.7481 2.9332 2.9828 3.0857 3.1729 3.3423 4.2885 4.3475 4.3787 4.5121 4.8114 5.0213 5.3015 5.5085 5.8052 5.9524 6.5631 6.5985 8.5951 9.0309 9.2719 9.7849 9.9772 10.0893 k = 0.2012 0.2250 1.3184 ( 4178 PWs) bands (ev): -4.8202 -4.8200 -4.7710 -4.7705 -3.2874 -3.2811 -2.9506 -2.9492 -2.5850 -2.5845 -2.5289 -2.5278 -2.3392 -2.3384 1.9182 2.0017 2.3793 2.4174 2.6234 2.7068 2.7606 2.9401 2.9743 3.0914 3.1722 3.3444 4.2913 4.3207 4.3775 4.4629 4.7683 5.0009 5.2707 5.4897 5.8021 5.9275 6.5625 6.6012 8.5505 8.9870 9.2287 9.7531 9.8861 10.0262 k = 0.2073 0.2082 1.3362 ( 4184 PWs) bands (ev): -4.8209 -4.8207 -4.7703 -4.7699 -3.2804 -3.2750 -2.9330 -2.9315 -2.5852 -2.5847 -2.5387 -2.5377 -2.3304 -2.3295 1.9405 2.0222 2.3913 2.4351 2.6444 2.7134 2.7741 2.9439 2.9674 3.0982 3.1723 3.3458 4.2717 4.3000 4.3656 4.4220 4.7391 4.9952 5.2419 5.4752 5.7964 5.9026 6.5634 6.6056 8.5129 8.9495 9.1902 9.7172 9.8071 9.9695 k = 0.2134 0.1915 1.3541 ( 4188 PWs) bands (ev): -4.8215 -4.8213 -4.7697 -4.7693 -3.2742 -3.2698 -2.9167 -2.9149 -2.5857 -2.5851 -2.5478 -2.5469 -2.3226 -2.3216 1.9606 2.0375 2.4029 2.4477 2.6668 2.7239 2.7869 2.9404 2.9671 3.1066 3.1732 3.3467 4.2449 4.2776 4.3398 4.3872 4.7256 5.0023 5.2160 5.4652 5.7884 5.8774 6.5654 6.6110 8.4823 8.9179 9.1572 9.6654 9.7532 9.9197 k = 0.2195 0.1748 1.3719 ( 4188 PWs) bands (ev): -4.8220 -4.8219 -4.7691 -4.7688 -3.2690 -3.2653 -2.9019 -2.8997 -2.5868 -2.5861 -2.5558 -2.5551 -2.3157 -2.3146 1.9786 2.0481 2.4136 2.4559 2.6875 2.7398 2.7967 2.9318 2.9727 3.1164 3.1747 3.3470 4.2192 4.2504 4.3077 4.3538 4.7247 5.0183 5.1937 5.4593 5.7787 5.8520 6.5680 6.6167 8.4585 8.8917 9.1310 9.5993 9.7239 9.8770 k = 0.2256 0.1580 1.3897 ( 4186 PWs) bands (ev): -4.8224 -4.8223 -4.7687 -4.7684 -3.2646 -3.2616 -2.8890 -2.8865 -2.5886 -2.5876 -2.5623 -2.5617 -2.3100 -2.3088 1.9947 2.0545 2.4230 2.4607 2.7051 2.7604 2.8012 2.9227 2.9807 3.1269 3.1771 3.3469 4.1940 4.2246 4.2748 4.3221 4.7312 5.0386 5.1758 5.4572 5.7683 5.8271 6.5706 6.6222 8.4408 8.8700 9.1124 9.5336 9.7059 9.8418 k = 0.2317 0.1413 1.4075 ( 4182 PWs) bands (ev): -4.8227 -4.8227 -4.7684 -4.7681 -3.2612 -3.2588 -2.8782 -2.8756 -2.5912 -2.5899 -2.5669 -2.5664 -2.3055 -2.3042 2.0089 2.0572 2.4307 2.4632 2.7206 2.7822 2.7994 2.9146 2.9897 3.1364 3.1808 3.3464 4.1681 4.2059 4.2445 4.2950 4.7403 5.0583 5.1629 5.4580 5.7586 5.8039 6.5731 6.6270 8.4286 8.8524 9.1016 9.4755 9.6938 9.8141 k = 0.2378 0.1245 1.4253 ( 4180 PWs) bands (ev): -4.8230 -4.8229 -4.7681 -4.7678 -3.2587 -3.2569 -2.8702 -2.8674 -2.5939 -2.5924 -2.5697 -2.5691 -2.3023 -2.3009 2.0209 2.0569 2.4366 2.4641 2.7355 2.7912 2.8020 2.9079 2.9982 3.1431 3.1858 3.3457 4.1450 4.1945 4.2199 4.2747 4.7487 5.0734 5.1557 5.4602 5.7512 5.7840 6.5750 6.6307 8.4209 8.8391 9.0974 9.4294 9.6858 9.7941 k = 0.2439 0.1078 1.4431 ( 4180 PWs) bands (ev): -4.8231 -4.8231 -4.7680 -4.7677 -3.2571 -3.2557 -2.8652 -2.8623 -2.5959 -2.5943 -2.5712 -2.5705 -2.3003 -2.2989 2.0299 2.0548 2.4404 2.4642 2.7505 2.7797 2.8155 2.9028 3.0044 3.1465 3.1903 3.3450 4.1291 4.1888 4.2034 4.2623 4.7545 5.0819 5.1532 5.4624 5.7476 5.7694 6.5763 6.6330 8.4167 8.8306 9.0972 9.3991 9.6813 9.7819 k = 0.2500 0.0911 1.4609 ( 4188 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2566 -3.2553 -2.8634 -2.8606 -2.5967 -2.5951 -2.5716 -2.5709 -2.2996 -2.2982 2.0338 2.0532 2.4417 2.4641 2.7639 2.7672 2.8205 2.9008 3.0066 3.1476 3.1922 3.3447 4.1235 4.1873 4.1973 4.2581 4.7565 5.0844 5.1529 5.4633 5.7470 5.7636 6.5767 6.6338 8.4154 8.8277 9.0976 9.3885 9.6798 9.7779 k = 0.2500 0.0911 1.4609 ( 4188 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2566 -3.2553 -2.8634 -2.8606 -2.5967 -2.5951 -2.5716 -2.5709 -2.2996 -2.2982 2.0338 2.0532 2.4417 2.4641 2.7639 2.7672 2.8205 2.9008 3.0066 3.1476 3.1922 3.3447 4.1235 4.1873 4.1973 4.2581 4.7565 5.0844 5.1529 5.4633 5.7470 5.7636 6.5767 6.6338 8.4154 8.8277 9.0976 9.3885 9.6798 9.7779 k = 0.2727 0.0993 1.4521 ( 4190 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2567 -3.2554 -2.8636 -2.8608 -2.5966 -2.5950 -2.5715 -2.5708 -2.2997 -2.2983 2.0332 2.0532 2.4419 2.4642 2.7596 2.7693 2.8222 2.9018 3.0067 3.1466 3.1920 3.3436 4.1205 4.1832 4.2017 4.2619 4.7588 5.0858 5.1517 5.4613 5.7483 5.7657 6.5748 6.6314 8.4166 8.8227 9.1012 9.3890 9.6859 9.7828 k = 0.2955 0.1076 1.4433 ( 4192 PWs) bands (ev): -4.8231 -4.8231 -4.7680 -4.7677 -3.2568 -3.2555 -2.8643 -2.8615 -2.5963 -2.5947 -2.5714 -2.5707 -2.2999 -2.2986 2.0319 2.0531 2.4426 2.4647 2.7533 2.7696 2.8267 2.9042 3.0070 3.1435 3.1913 3.3403 4.1141 4.1741 4.2122 4.2707 4.7661 5.0902 5.1480 5.4553 5.7526 5.7718 6.5694 6.6247 8.4196 8.8088 9.1104 9.3908 9.7036 9.7969 k = 0.3182 0.1159 1.4345 ( 4193 PWs) bands (ev): -4.8231 -4.8231 -4.7680 -4.7677 -3.2571 -3.2558 -2.8653 -2.8627 -2.5957 -2.5943 -2.5711 -2.5705 -2.3002 -2.2990 2.0301 2.0531 2.4437 2.4653 2.7468 2.7677 2.8330 2.9068 3.0069 3.1383 3.1901 3.3351 4.1080 4.1640 4.2253 4.2808 4.7780 5.0974 5.1420 5.4456 5.7596 5.7813 6.5611 6.6145 8.4238 8.7884 9.1230 9.3940 9.7313 9.8182 k = 0.3409 0.1242 1.4257 ( 4199 PWs) bands (ev): -4.8231 -4.8230 -4.7680 -4.7678 -3.2574 -3.2561 -2.8668 -2.8644 -2.5950 -2.5937 -2.5707 -2.5701 -2.3007 -2.2996 2.0281 2.0532 2.4454 2.4662 2.7407 2.7646 2.8396 2.9084 3.0064 3.1310 3.1881 3.3287 4.1046 4.1558 4.2389 4.2904 4.7944 5.1059 5.1355 5.4325 5.7687 5.7935 6.5512 6.6016 8.4287 8.7641 9.1380 9.3983 9.7661 9.8434 k = 0.3636 0.1325 1.4169 ( 4198 PWs) bands (ev): -4.8230 -4.8230 -4.7681 -4.7678 -3.2578 -3.2565 -2.8688 -2.8666 -2.5942 -2.5930 -2.5701 -2.5697 -2.3013 -2.3003 2.0260 2.0534 2.4476 2.4671 2.7353 2.7610 2.8456 2.9076 3.0049 3.1217 3.1857 3.3218 4.1050 4.1508 4.2520 4.2986 4.8149 5.1075 5.1365 5.4165 5.7791 5.8075 6.5407 6.5875 8.4338 8.7380 9.1547 9.4035 9.8041 9.8694 k = 0.3864 0.1407 1.4081 ( 4197 PWs) bands (ev): -4.8229 -4.8229 -4.7681 -4.7679 -3.2583 -3.2569 -2.8712 -2.8693 -2.5932 -2.5921 -2.5694 -2.5690 -2.3020 -2.3011 2.0240 2.0538 2.4503 2.4681 2.7309 2.7574 2.8502 2.9034 3.0023 3.1108 3.1829 3.3155 4.1097 4.1501 4.2638 4.3054 4.8387 5.0968 5.1501 5.3979 5.7899 5.8225 6.5312 6.5733 8.4387 8.7123 9.1723 9.4095 9.8408 9.8928 k = 0.4091 0.1490 1.3993 ( 4195 PWs) bands (ev): -4.8229 -4.8228 -4.7682 -4.7680 -3.2589 -3.2575 -2.8740 -2.8724 -2.5921 -2.5912 -2.5686 -2.5682 -2.3029 -2.3021 2.0222 2.0547 2.4533 2.4691 2.7275 2.7543 2.8525 2.8949 2.9985 3.0989 3.1803 3.3104 4.1185 4.1545 4.2742 4.3108 4.8653 5.0805 5.1696 5.3770 5.8002 5.8374 6.5239 6.5605 8.4429 8.6889 9.1900 9.4159 9.8713 9.9116 k = 0.4318 0.1573 1.3905 ( 4187 PWs) bands (ev): -4.8228 -4.8227 -4.7682 -4.7681 -3.2595 -3.2580 -2.8774 -2.8760 -2.5910 -2.5902 -2.5675 -2.5672 -2.3039 -2.3032 2.0206 2.0559 2.4564 2.4700 2.7251 2.7517 2.8516 2.8819 2.9937 3.0871 3.1782 3.3070 4.1309 4.1643 4.2827 4.3151 4.8937 5.0611 5.1920 5.3542 5.8090 5.8514 6.5199 6.5502 8.4456 8.6698 9.2063 9.4228 9.8910 9.9255 k = 0.4545 0.1656 1.3817 ( 4185 PWs) bands (ev): -4.8227 -4.8226 -4.7683 -4.7682 -3.2603 -3.2587 -2.8811 -2.8799 -2.5900 -2.5892 -2.5662 -2.5660 -2.3050 -2.3044 2.0192 2.0577 2.4595 2.4707 2.7236 2.7497 2.8467 2.8650 2.9885 3.0761 3.1768 3.3051 4.1461 4.1795 4.2897 4.3185 4.9230 5.0395 5.2157 5.3303 5.8158 5.8638 6.5198 6.5437 8.4457 8.6573 9.2190 9.4303 9.8980 9.9343 k = 0.4773 0.1738 1.3728 ( 4177 PWs) bands (ev): -4.8225 -4.8225 -4.7684 -4.7683 -3.2611 -3.2594 -2.8853 -2.8841 -2.5891 -2.5883 -2.5647 -2.5645 -2.3063 -2.3057 2.0178 2.0598 2.4620 2.4713 2.7226 2.7482 2.8370 2.8456 2.9840 3.0670 3.1763 3.3048 4.1632 4.1996 4.2955 4.3214 4.9514 5.0171 5.2384 5.3073 5.8206 5.8743 6.5232 6.5419 8.4423 8.6532 9.2256 9.4387 9.8950 9.9368 k = 0.5000 0.1821 1.3640 ( 4176 PWs) bands (ev): -4.8224 -4.8224 -4.7685 -4.7685 -3.2621 -3.2602 -2.8898 -2.8886 -2.5882 -2.5874 -2.5629 -2.5628 -2.3078 -2.3072 2.0163 2.0623 2.4631 2.4721 2.7211 2.7467 2.8219 2.8269 2.9810 3.0598 3.1763 3.3056 4.1812 4.2238 4.3009 4.3238 4.9688 5.0035 5.2493 5.2954 5.8234 5.8827 6.5286 6.5462 8.4351 8.6585 9.2236 9.4488 9.8867 9.9324 k = 0.5000 0.1821 1.3640 ( 4176 PWs) bands (ev): -4.8224 -4.8224 -4.7685 -4.7685 -3.2621 -3.2602 -2.8898 -2.8886 -2.5882 -2.5874 -2.5629 -2.5628 -2.3078 -2.3072 2.0163 2.0623 2.4631 2.4721 2.7211 2.7467 2.8219 2.8269 2.9810 3.0598 3.1763 3.3056 4.1812 4.2238 4.3009 4.3238 4.9688 5.0035 5.2493 5.2954 5.8234 5.8827 6.5286 6.5462 8.4351 8.6585 9.2236 9.4488 9.8867 9.9324 k = 0.5000 0.1821 1.3383 ( 4176 PWs) bands (ev): -4.8220 -4.8219 -4.7689 -4.7689 -3.2655 -3.2631 -2.9048 -2.9032 -2.5864 -2.5856 -2.5564 -2.5564 -2.3129 -2.3122 2.0118 2.0699 2.4637 2.4751 2.7120 2.7294 2.7729 2.7773 2.9776 3.0455 3.1769 3.3076 4.2205 4.2996 4.3349 4.3364 4.9698 5.0106 5.2401 5.3019 5.8309 5.9060 6.5470 6.5694 8.4107 8.6874 9.2062 9.4799 9.8600 9.9100 k = 0.5000 0.1821 1.3126 ( 4176 PWs) bands (ev): -4.8215 -4.8214 -4.7694 -4.7694 -3.2697 -3.2668 -2.9221 -2.9201 -2.5854 -2.5846 -2.5484 -2.5483 -2.3191 -2.3183 2.0077 2.0779 2.4646 2.4782 2.6718 2.6795 2.7314 2.7659 2.9780 3.0383 3.1759 3.3068 4.2311 4.3282 4.4007 4.4092 4.9725 5.0171 5.2317 5.3115 5.8415 5.9325 6.5676 6.5946 8.3897 8.7153 9.1937 9.5056 9.8395 9.8865 k = 0.5000 0.1821 1.2868 ( 4168 PWs) bands (ev): -4.8209 -4.8207 -4.7700 -4.7700 -3.2747 -3.2713 -2.9412 -2.9389 -2.5850 -2.5842 -2.5394 -2.5393 -2.3264 -2.3254 2.0038 2.0860 2.4661 2.4805 2.6011 2.6113 2.7197 2.7649 2.9802 3.0361 3.1730 3.3045 4.2291 4.3349 4.4926 4.5002 4.9772 5.0227 5.2251 5.3254 5.8550 5.9618 6.5888 6.6204 8.3730 8.7423 9.1867 9.5223 9.8316 9.8649 k = 0.5000 0.1821 1.2611 ( 4164 PWs) bands (ev): -4.8202 -4.8200 -4.7706 -4.7706 -3.2806 -3.2767 -2.9620 -2.9592 -2.5850 -2.5841 -2.5300 -2.5298 -2.3346 -2.3336 2.0002 2.0942 2.4680 2.4755 2.5338 2.5351 2.7147 2.7655 2.9836 3.0371 3.1682 3.3015 4.2227 4.3402 4.5870 4.5984 4.9851 5.0276 5.2213 5.3445 5.8709 5.9934 6.6095 6.6451 8.3616 8.7686 9.1856 9.5276 9.8410 9.8477 k = 0.5000 0.1821 1.2354 ( 4166 PWs) bands (ev): -4.8194 -4.8193 -4.7714 -4.7713 -3.2873 -3.2829 -2.9840 -2.9808 -2.5852 -2.5844 -2.5206 -2.5204 -2.3437 -2.3426 1.9967 2.1023 2.4305 2.4541 2.4707 2.5088 2.7115 2.7664 2.9875 3.0402 3.1619 3.2982 4.2144 4.3452 4.6788 4.6996 4.9985 5.0319 5.2209 5.3691 5.8890 6.0269 6.6283 6.6675 8.3564 8.7946 9.1906 9.5230 9.8374 9.8683 k = 0.5000 0.1821 1.2096 ( 4168 PWs) bands (ev): -4.8186 -4.8184 -4.7721 -4.7721 -3.2950 -3.2901 -3.0071 -3.0036 -2.5856 -2.5848 -2.5115 -2.5113 -2.3536 -2.3524 1.9934 2.1103 2.3595 2.3748 2.4738 2.5097 2.7094 2.7675 2.9919 3.0445 3.1545 3.2951 4.2052 4.3500 4.7614 4.8013 5.0227 5.0361 5.2245 5.3997 5.9087 6.0617 6.6442 6.6861 8.3584 8.8208 9.2018 9.5137 9.8360 9.9103 k = 0.5000 0.1821 1.1839 ( 4166 PWs) bands (ev): -4.8178 -4.8175 -4.7730 -4.7729 -3.3036 -3.2982 -3.0311 -3.0272 -2.5862 -2.5853 -2.5029 -2.5027 -2.3641 -2.3629 1.9900 2.1179 2.2862 2.2968 2.4777 2.5148 2.7083 2.7689 2.9966 3.0494 3.1464 3.2923 4.1953 4.3546 4.8254 4.9014 5.0409 5.0659 5.2327 5.4364 5.9297 6.0971 6.6564 6.7000 8.3683 8.8480 9.2192 9.5051 9.8452 9.9635 k = 0.5000 0.1821 1.1581 ( 4166 PWs) bands (ev): -4.8169 -4.8166 -4.7738 -4.7737 -3.3132 -3.3074 -3.0559 -3.0516 -2.5868 -2.5860 -2.4949 -2.4948 -2.3752 -2.3740 1.9862 2.1244 2.2145 2.2215 2.4823 2.5210 2.7079 2.7707 3.0015 3.0543 3.1383 3.2899 4.1853 4.3592 4.8661 4.9976 5.0477 5.1309 5.2469 5.4795 5.9516 6.1325 6.6642 6.7086 8.3864 8.8769 9.2430 9.5013 9.8661 10.0254 k = 0.5000 0.1821 1.1324 ( 4158 PWs) bands (ev): -4.8160 -4.8157 -4.7747 -4.7745 -3.3238 -3.3176 -3.0814 -3.0768 -2.5875 -2.5867 -2.4878 -2.4877 -2.3867 -2.3856 1.9813 2.1220 2.1461 2.1571 2.4877 2.5276 2.7085 2.7729 3.0066 3.0585 3.1311 3.2881 4.1753 4.3638 4.8897 5.0505 5.0947 5.2039 5.2744 5.5292 5.9740 6.1671 6.6673 6.7116 8.4132 8.9081 9.2737 9.5051 9.8993 10.0946 k = 0.5000 0.1821 1.1067 ( 4154 PWs) bands (ev): -4.8151 -4.8147 -4.7756 -4.7754 -3.3355 -3.3289 -3.1076 -3.1026 -2.5883 -2.5874 -2.4817 -2.4815 -2.3984 -2.3974 1.9727 2.0682 2.0842 2.1464 2.4939 2.5340 2.7098 2.7758 3.0119 3.0607 3.1259 3.2868 4.1656 4.3683 4.9045 5.0607 5.1806 5.2511 5.3400 5.5854 5.9967 6.2003 6.6658 6.7093 8.4484 8.9422 9.3118 9.5185 9.9448 10.1702 k = 0.5000 0.1821 1.0809 ( 4148 PWs) bands (ev): -4.8142 -4.8137 -4.7765 -4.7762 -3.3483 -3.3412 -3.1343 -3.1290 -2.5891 -2.5882 -2.4768 -2.4764 -2.4101 -2.4092 1.9524 2.0010 2.0371 2.1514 2.5008 2.5400 2.7120 2.7797 3.0176 3.0598 3.1241 3.2859 4.1564 4.3729 4.9158 5.0717 5.2609 5.2777 5.4330 5.6478 6.0197 6.2312 6.6599 6.7023 8.4919 8.9797 9.3578 9.5429 10.0024 10.2518 k = 0.5000 0.1821 1.0552 ( 4148 PWs) bands (ev): -4.8134 -4.8128 -4.7773 -4.7770 -3.3622 -3.3548 -3.1616 -3.1560 -2.5899 -2.5890 -2.4734 -2.4727 -2.4213 -2.4207 1.9114 1.9356 2.0139 2.1575 2.5083 2.5452 2.7151 2.7846 3.0238 3.0554 3.1261 3.2853 4.1480 4.3776 4.9263 5.0848 5.3012 5.3345 5.5328 5.7152 6.0435 6.2594 6.6499 6.6914 8.5432 9.0212 9.4122 9.5791 10.0713 10.3391 k = 0.5000 0.1821 1.0295 ( 4158 PWs) bands (ev): -4.8126 -4.8119 -4.7781 -4.7778 -3.3772 -3.3695 -3.1893 -3.1835 -2.5907 -2.5898 -2.4720 -2.4709 -2.4316 -2.4313 1.8588 1.8728 2.0056 2.1635 2.5161 2.5492 2.7190 2.7908 3.0305 3.0483 3.1312 3.2848 4.1405 4.3825 4.9372 5.1001 5.3248 5.4015 5.6344 5.7856 6.0689 6.2844 6.6365 6.6778 8.6017 9.0670 9.4754 9.6276 10.1509 10.4317 k = 0.5000 0.1821 1.0037 ( 4148 PWs) bands (ev): -4.8118 -4.8110 -4.7789 -4.7785 -3.3932 -3.3853 -3.2175 -3.2115 -2.5915 -2.5906 -2.4735 -2.4719 -2.4398 -2.4397 1.8044 1.8130 2.0029 2.1695 2.5242 2.5518 2.7239 2.7986 3.0380 3.0395 3.1387 3.2843 4.1342 4.3875 4.9493 5.1178 5.3488 5.4622 5.7363 5.8558 6.0983 6.3058 6.6204 6.6629 8.6668 9.1173 9.5476 9.6886 10.2403 10.5295 k = 0.5000 0.1821 0.9780 ( 4140 PWs) bands (ev): -4.8111 -4.8102 -4.7796 -4.7791 -3.4104 -3.4023 -3.2461 -3.2399 -2.5922 -2.5914 -2.4787 -2.4768 -2.4453 -2.4450 1.7511 1.7563 2.0026 2.1755 2.5322 2.5529 2.7297 2.8079 3.0300 3.0463 3.1476 3.2836 4.1292 4.3928 4.9630 5.1378 5.3731 5.5171 5.8377 5.9215 6.1349 6.3233 6.6025 6.6482 8.7380 9.1723 9.6290 9.7619 10.3385 10.6320 k = 0.5000 0.1821 0.9523 ( 4144 PWs) bands (ev): -4.8105 -4.8095 -4.7802 -4.7796 -3.4287 -3.4204 -3.2752 -3.2689 -2.5930 -2.5921 -2.4868 -2.4849 -2.4481 -2.4479 1.7000 1.7026 2.0037 2.1813 2.5398 2.5524 2.7365 2.8188 3.0202 3.0555 3.1575 3.2825 4.1255 4.3983 4.9784 5.1602 5.3973 5.5662 5.9382 5.9788 6.1826 6.3371 6.5837 6.6353 8.8145 9.2318 9.7197 9.8473 10.4446 10.7388 k = 0.5000 0.1821 0.9265 ( 4156 PWs) bands (ev): -4.8100 -4.8088 -4.7807 -4.7800 -3.4480 -3.4396 -3.3047 -3.2983 -2.5937 -2.5928 -2.4965 -2.4947 -2.4498 -2.4497 1.6515 1.6520 2.0060 2.1873 2.5467 2.5502 2.7442 2.8311 3.0106 3.0655 3.1682 3.2809 4.1233 4.4040 4.9956 5.1848 5.4212 5.6091 6.0263 6.0372 6.2426 6.3475 6.5652 6.6256 8.8958 9.2955 9.8196 9.9444 10.5576 10.8495 k = 0.5000 0.1821 0.9008 ( 4162 PWs) bands (ev): -4.8095 -4.8082 -4.7811 -4.7803 -3.4682 -3.4598 -3.3345 -3.3281 -2.5943 -2.5935 -2.5067 -2.5050 -2.4514 -2.4513 1.6045 1.6057 2.0092 2.1934 2.5465 2.5527 2.7529 2.8448 3.0013 3.0763 3.1796 3.2787 4.1224 4.4099 5.0146 5.2117 5.4444 5.6453 6.0674 6.1337 6.3120 6.3560 6.5485 6.6205 8.9812 9.3629 9.9287 10.0524 10.6765 10.9633 k = 0.5000 0.1821 0.8750 ( 4158 PWs) bands (ev): -4.8091 -4.8077 -4.7813 -4.7806 -3.4894 -3.4809 -3.3648 -3.3583 -2.5949 -2.5942 -2.5169 -2.5154 -2.4534 -2.4531 1.5600 1.5627 2.0132 2.1996 2.5416 2.5575 2.7626 2.8596 2.9926 3.0879 3.1915 3.2760 4.1230 4.4159 5.0353 5.2407 5.4667 5.6742 6.1066 6.2237 6.3670 6.3851 6.5363 6.6209 9.0700 9.4335 10.0467 10.1709 10.8001 11.0797 k = 0.5000 0.1821 0.8493 ( 4158 PWs) bands (ev): -4.8088 -4.8073 -4.7815 -4.7807 -3.5114 -3.5030 -3.3953 -3.3888 -2.5954 -2.5947 -2.5268 -2.5254 -2.4558 -2.4554 1.5183 1.5224 2.0180 2.2062 2.5355 2.5610 2.7730 2.8752 2.9845 3.1001 3.2039 3.2728 4.1248 4.4218 5.0575 5.2717 5.4880 5.6958 6.1469 6.2918 6.3970 6.4501 6.5388 6.6274 9.1617 9.5071 10.1731 10.2991 10.9275 11.1974 k = 0.5000 0.1821 0.8236 ( 4172 PWs) bands (ev): -4.8085 -4.8069 -4.7816 -4.7807 -3.5343 -3.5259 -3.4261 -3.4196 -2.5959 -2.5953 -2.5363 -2.5351 -2.4587 -2.4582 1.4795 1.4848 2.0235 2.2130 2.5285 2.5630 2.7840 2.8915 2.9770 3.1125 3.2168 3.2693 4.1277 4.4275 5.0813 5.3046 5.5082 5.7105 6.1893 6.3191 6.4664 6.4795 6.5832 6.6399 9.2558 9.5830 10.3074 10.4362 11.0573 11.3155 k = 0.5000 0.1821 0.7978 ( 4172 PWs) bands (ev): -4.8083 -4.8066 -4.7816 -4.7806 -3.5578 -3.5495 -3.4571 -3.4506 -2.5963 -2.5958 -2.5454 -2.5442 -2.4621 -2.4615 1.4435 1.4498 2.0298 2.2201 2.5208 2.5635 2.7954 2.9081 2.9705 3.1247 3.2301 3.2659 4.1315 4.4327 5.1063 5.3392 5.5275 5.7194 6.2331 6.3271 6.4867 6.5549 6.6571 6.6585 9.3519 9.6611 10.4488 10.5813 11.1885 11.4326 k = 0.5000 0.1821 0.7721 ( 4166 PWs) bands (ev): -4.8080 -4.8062 -4.7815 -4.7805 -3.5820 -3.5738 -3.4882 -3.4817 -2.5967 -2.5963 -2.5538 -2.5528 -2.4660 -2.4653 1.4100 1.4173 2.0367 2.2276 2.5126 2.5627 2.8068 2.9247 2.9648 3.1359 3.2439 3.2633 4.1361 4.4374 5.1324 5.3754 5.5461 5.7239 6.2760 6.3318 6.4967 6.6480 6.6826 6.7376 9.4495 9.7410 10.5962 10.7336 11.3194 11.5469 k = 0.5000 0.1821 0.7464 ( 4166 PWs) bands (ev): -4.8078 -4.8059 -4.7813 -4.7803 -3.6068 -3.5987 -3.5194 -3.5129 -2.5971 -2.5968 -2.5617 -2.5608 -2.4703 -2.4695 1.3791 1.3872 2.0441 2.2354 2.5040 2.5605 2.8177 2.9412 2.9603 3.1454 3.2580 3.2623 4.1412 4.4412 5.1595 5.4128 5.5645 5.7255 6.3145 6.3376 6.5177 6.7120 6.7424 6.8195 9.5483 9.8224 10.7485 10.8918 11.4486 11.6565 k = 0.5000 0.1821 0.7206 ( 4162 PWs) bands (ev): -4.8076 -4.8056 -4.7811 -4.7801 -3.6321 -3.6242 -3.5505 -3.5440 -2.5975 -2.5973 -2.5689 -2.5681 -2.4749 -2.4741 1.3506 1.3595 2.0521 2.2436 2.4953 2.5572 2.8274 2.9571 2.9573 3.1520 3.2641 3.2724 4.1465 4.4440 5.1873 5.4511 5.5832 5.7256 6.3466 6.3467 6.5530 6.7465 6.8366 6.9014 9.6480 9.9053 10.9039 11.0546 11.5744 11.7591 k = 0.5000 0.1821 0.6949 ( 4146 PWs) bands (ev): -4.8072 -4.8052 -4.7809 -4.7798 -3.6579 -3.6500 -3.5814 -3.5749 -2.5981 -2.5980 -2.5753 -2.5748 -2.4798 -2.4791 1.3245 1.3340 2.0607 2.2521 2.4866 2.5529 2.8355 2.9561 2.9722 3.1551 3.2693 3.2869 4.1519 4.4455 5.2158 5.4898 5.6028 5.7257 6.3598 6.3736 6.6019 6.7855 6.9303 6.9826 9.7485 9.9893 11.0606 11.2204 11.6947 11.8524 k = 0.5000 0.1821 0.6692 ( 4150 PWs) bands (ev): -4.8069 -4.8048 -4.7806 -4.7795 -3.6840 -3.6763 -3.6120 -3.6055 -2.5992 -2.5987 -2.5808 -2.5806 -2.4850 -2.4842 1.3005 1.3106 2.0695 2.2608 2.4780 2.5477 2.8411 2.9572 2.9859 3.1547 3.2780 3.3016 4.1573 4.4457 5.2446 5.5281 5.6240 5.7275 6.3778 6.3985 6.6610 6.8286 7.0232 7.0625 9.8495 10.0742 11.2156 11.3866 11.8079 11.9342 k = 0.5000 0.1821 0.6434 ( 4158 PWs) bands (ev): -4.8064 -4.8043 -4.7803 -4.7792 -3.7105 -3.7029 -3.6421 -3.6357 -2.6010 -2.6001 -2.5853 -2.5852 -2.4903 -2.4896 1.2785 1.2892 2.0788 2.2697 2.4695 2.5417 2.8438 2.9607 2.9977 3.1519 3.2895 3.3162 4.1623 4.4445 5.2739 5.5647 5.6474 5.7330 6.4011 6.4247 6.7271 6.8755 7.1150 7.1408 9.9507 10.1597 11.3649 11.5487 11.9124 12.0042 k = 0.5000 0.1821 0.6177 ( 4154 PWs) bands (ev): -4.8059 -4.8037 -4.7800 -4.7789 -3.7371 -3.7298 -3.6717 -3.6653 -2.6037 -2.6023 -2.5886 -2.5882 -2.4957 -2.4950 1.2586 1.2697 2.0883 2.2787 2.4615 2.5353 2.8437 2.9666 3.0070 3.1482 3.3029 3.3307 4.1670 4.4417 5.3035 5.5977 5.6736 5.7445 6.4299 6.4544 6.7981 6.9257 7.2055 7.2171 10.0519 10.2456 11.5022 11.6976 12.0085 12.0664 k = 0.5000 0.1821 0.5919 ( 4148 PWs) bands (ev): -4.8053 -4.8031 -4.7797 -4.7786 -3.7639 -3.7568 -3.7006 -3.6943 -2.6072 -2.6055 -2.5905 -2.5899 -2.5012 -2.5005 1.2404 1.2520 2.0980 2.2878 2.4539 2.5285 2.8410 2.9744 3.0129 3.1450 3.3174 3.3448 4.1711 4.4374 5.3336 5.6252 5.7030 5.7645 6.4641 6.4886 6.8727 6.9788 7.2909 7.2944 10.1528 10.3312 11.6182 11.8139 12.0990 12.1358 k = 0.5000 0.1821 0.5662 ( 4154 PWs) bands (ev): -4.8046 -4.8023 -4.7794 -4.7784 -3.7907 -3.7839 -3.7288 -3.7226 -2.6111 -2.6093 -2.5916 -2.5909 -2.5065 -2.5060 1.2240 1.2359 2.1079 2.2968 2.4467 2.5215 2.8361 2.9835 3.0146 3.1436 3.3322 3.3586 4.1748 4.4317 5.3642 5.6468 5.7359 5.7937 6.5037 6.5280 6.9498 7.0343 7.3618 7.3813 10.2530 10.4161 11.7020 11.8734 12.1886 12.2318 k = 0.5000 0.1821 0.5405 ( 4156 PWs) bands (ev): -4.8037 -4.8014 -4.7791 -4.7781 -3.8174 -3.8108 -3.7561 -3.7502 -2.6150 -2.6132 -2.5921 -2.5916 -2.5118 -2.5113 1.2092 1.2214 2.1178 2.3056 2.4402 2.5144 2.8296 2.9934 3.0119 3.1444 3.3469 3.3718 4.1779 4.4247 5.3957 5.6646 5.7725 5.8307 6.5484 6.5729 7.0289 7.0917 7.4293 7.4660 10.3518 10.4994 11.7463 11.8770 12.2788 12.3470 k = 0.5000 0.1821 0.5147 ( 4156 PWs) bands (ev): -4.8028 -4.8005 -4.7789 -4.7778 -3.8438 -3.8376 -3.7826 -3.7769 -2.6189 -2.6171 -2.5924 -2.5920 -2.5168 -2.5165 1.1959 1.2082 2.1276 2.3142 2.4345 2.5075 2.8217 3.0037 3.0050 3.1476 3.3612 3.3844 4.1805 4.4165 5.4284 5.6810 5.8126 5.8729 6.5980 6.6232 7.1095 7.1507 7.4928 7.5481 10.4485 10.5799 11.7526 11.8433 12.3604 12.4487 k = 0.5000 0.1821 0.4890 ( 4156 PWs) bands (ev): -4.8018 -4.7994 -4.7786 -4.7775 -3.8698 -3.8640 -3.8082 -3.8027 -2.6227 -2.6209 -2.5927 -2.5924 -2.5216 -2.5214 1.1841 1.1964 2.1374 2.3221 2.4294 2.5010 2.8129 2.9946 3.0140 3.1523 3.3749 3.3963 4.1826 4.4072 5.4626 5.6983 5.8560 5.9185 6.6519 6.6789 7.1913 7.2107 7.5518 7.6272 10.5418 10.6557 11.7291 11.7863 12.4145 12.4980 k = 0.5000 0.1821 0.4633 ( 4162 PWs) bands (ev): -4.8007 -4.7983 -4.7782 -4.7772 -3.8953 -3.8899 -3.8329 -3.8277 -2.6262 -2.6245 -2.5930 -2.5928 -2.5261 -2.5260 1.1735 1.1859 2.1470 2.3294 2.4253 2.4950 2.8034 2.9818 3.0242 3.1580 3.3876 3.4073 4.1842 4.3971 5.4986 5.7175 5.9025 5.9665 6.7097 6.7396 7.2714 7.2738 7.6056 7.7029 10.6297 10.7241 11.6860 11.7149 12.4243 12.4789 k = 0.5000 0.1821 0.4375 ( 4154 PWs) bands (ev): -4.7996 -4.7972 -4.7779 -4.7768 -3.9200 -3.9150 -3.8566 -3.8517 -2.6296 -2.6279 -2.5935 -2.5934 -2.5302 -2.5302 1.1641 1.1764 2.1564 2.3357 2.4220 2.4899 2.7933 2.9672 3.0341 3.1639 3.3995 3.4175 4.1856 4.3863 5.5367 5.7395 5.9518 6.0160 6.7707 6.8048 7.3323 7.3569 7.6538 7.7750 10.7091 10.7810 11.6334 11.6367 12.3940 12.4184 k = 0.5000 0.1821 0.4118 ( 4146 PWs) bands (ev): -4.7984 -4.7960 -4.7775 -4.7764 -3.9440 -3.9394 -3.8794 -3.8747 -2.6328 -2.6311 -2.5941 -2.5941 -2.5340 -2.5339 1.1559 1.1680 2.1655 2.3408 2.4197 2.4858 2.7828 2.9514 3.0436 3.1696 3.4103 3.4267 4.1866 4.3751 5.5771 5.7646 6.0033 6.0666 6.8341 6.8741 7.3931 7.4400 7.6958 7.8430 10.7745 10.8202 11.5599 11.5817 12.3433 12.3447 k = 0.5000 0.1821 0.3860 ( 4156 PWs) bands (ev): -4.7972 -4.7949 -4.7770 -4.7760 -3.9670 -3.9627 -3.9012 -3.8968 -2.6358 -2.6341 -2.5950 -2.5949 -2.5373 -2.5371 1.1486 1.1606 2.1742 2.3444 2.4184 2.4831 2.7721 2.9348 3.0527 3.1747 3.4200 3.4350 4.1875 4.3635 5.6197 5.7928 6.0569 6.1180 6.8991 6.9468 7.4536 7.5229 7.7313 7.9067 10.8170 10.8339 11.4953 11.5414 12.2722 12.2889 k = 0.5000 0.1821 0.3603 ( 4158 PWs) bands (ev): -4.7961 -4.7938 -4.7765 -4.7755 -3.9890 -3.9850 -3.9220 -3.9179 -2.6386 -2.6369 -2.5961 -2.5959 -2.5401 -2.5398 1.1423 1.1539 2.1826 2.3463 2.4181 2.4818 2.7613 2.9176 3.0613 3.1791 3.4287 3.4425 4.1882 4.3518 5.6647 5.8242 6.1120 6.1697 6.9644 7.0222 7.5134 7.6049 7.7604 7.9660 10.8157 10.8252 11.4551 11.5207 12.2079 12.2405 k = 0.5000 0.1821 0.3346 ( 4154 PWs) bands (ev): -4.7949 -4.7927 -4.7758 -4.7749 -4.0097 -4.0061 -3.9417 -3.9379 -2.6412 -2.6396 -2.5974 -2.5972 -2.5424 -2.5421 1.1369 1.1481 2.1906 2.3465 2.4188 2.4822 2.7506 2.9002 3.0695 3.1826 3.4364 3.4491 4.1889 4.3400 5.7117 5.8584 6.1683 6.2217 7.0287 7.0992 7.5727 7.6843 7.7845 8.0208 10.7649 10.7922 11.4469 11.5210 12.1561 12.2036 k = 0.5000 0.1821 0.3088 ( 4146 PWs) bands (ev): -4.7939 -4.7918 -4.7750 -4.7742 -4.0293 -4.0259 -3.9603 -3.9567 -2.6437 -2.6421 -2.5988 -2.5986 -2.5443 -2.5439 1.1322 1.1430 2.1981 2.3450 2.4206 2.4839 2.7401 2.8827 3.0773 3.1851 3.4432 3.4549 4.1897 4.3284 5.7606 5.8952 6.2253 6.2736 7.0902 7.1765 7.6316 7.7530 7.8119 8.0714 10.6875 10.7227 11.4658 11.5370 12.1196 12.1815 k = 0.5000 0.1821 0.2831 ( 4138 PWs) bands (ev): -4.7930 -4.7910 -4.7741 -4.7734 -4.0474 -4.0444 -3.9778 -3.9744 -2.6460 -2.6445 -2.6003 -2.6001 -2.5457 -2.5453 1.1282 1.1384 2.2053 2.3420 2.4234 2.4868 2.7299 2.8652 3.0848 3.1867 3.4492 3.4599 4.1905 4.3169 5.8108 5.9338 6.2828 6.3252 7.1470 7.2522 7.6905 7.7860 7.8684 8.1180 10.5916 10.6285 11.4997 11.5614 12.1006 12.1755 k = 0.5000 0.1821 0.2574 ( 4134 PWs) bands (ev): -4.7922 -4.7904 -4.7731 -4.7725 -4.0642 -4.0614 -3.9940 -3.9909 -2.6481 -2.6466 -2.6019 -2.6017 -2.5468 -2.5464 1.1249 1.1345 2.2121 2.3378 2.4270 2.4904 2.7203 2.8479 3.0919 3.1873 3.4544 3.4642 4.1915 4.3057 5.8618 5.9737 6.3404 6.3763 7.1969 7.3235 7.7499 7.7966 7.9428 8.1612 10.4842 10.5199 11.5388 11.5890 12.0998 12.1853 k = 0.5000 0.1821 0.2316 ( 4138 PWs) bands (ev): -4.7915 -4.7899 -4.7720 -4.7715 -4.0795 -4.0770 -4.0089 -4.0060 -2.6500 -2.6487 -2.6035 -2.6034 -2.5475 -2.5471 1.1222 1.1310 2.2186 2.3326 2.4316 2.4945 2.7116 2.8309 3.0987 3.1869 3.4589 3.4678 4.1927 4.2949 5.9129 6.0141 6.3978 6.4267 7.2381 7.3859 7.8038 7.8101 8.0197 8.2018 10.3702 10.4037 11.5776 11.6174 12.1162 12.2088 k = 0.5000 0.1821 0.2059 ( 4140 PWs) bands (ev): -4.7909 -4.7895 -4.7709 -4.7705 -4.0932 -4.0910 -4.0224 -4.0198 -2.6517 -2.6505 -2.6051 -2.6049 -2.5480 -2.5477 1.1199 1.1280 2.2248 2.3266 2.4369 2.4984 2.7038 2.8144 3.1053 3.1857 3.4628 3.4708 4.1942 4.2845 5.9632 6.0539 6.4545 6.4763 7.2691 7.4335 7.8159 7.8708 8.0961 8.2408 10.2533 10.2844 11.6146 11.6461 12.1470 12.2429 k = 0.5000 0.1821 0.1802 ( 4140 PWs) bands (ev): -4.7905 -4.7893 -4.7697 -4.7694 -4.1054 -4.1035 -4.0345 -4.0322 -2.6532 -2.6521 -2.6065 -2.6064 -2.5484 -2.5481 1.1181 1.1254 2.2309 2.3203 2.4429 2.5019 2.6974 2.7983 3.1117 3.1836 3.4662 3.4733 4.1960 4.2747 6.0119 6.0921 6.5101 6.5248 7.2893 7.4601 7.8394 7.9309 8.1712 8.2792 10.1365 10.1651 11.6504 11.6755 12.1882 12.2839 k = 0.5000 0.1821 0.1544 ( 4126 PWs) bands (ev): -4.7901 -4.7891 -4.7686 -4.7684 -4.1160 -4.1144 -4.0452 -4.0432 -2.6546 -2.6536 -2.6079 -2.6078 -2.5486 -2.5483 1.1168 1.1231 2.2368 2.3136 2.4495 2.5046 2.6928 2.7828 3.1180 3.1808 3.4691 3.4753 4.1982 4.2653 6.0579 6.1274 6.5640 6.5718 7.2996 7.4640 7.8759 7.9877 8.2444 8.3185 10.0226 10.0486 11.6859 11.7058 12.2354 12.3285 k = 0.5000 0.1821 0.1287 ( 4126 PWs) bands (ev): -4.7899 -4.7890 -4.7676 -4.7674 -4.1250 -4.1236 -4.0542 -4.0525 -2.6557 -2.6549 -2.6090 -2.6090 -2.5487 -2.5484 1.1158 1.1212 2.2427 2.3068 2.4565 2.5060 2.6900 2.7680 3.1241 3.1773 3.4716 3.4768 4.2008 4.2565 6.1001 6.1588 6.6152 6.6169 7.3015 7.4493 7.9214 8.0378 8.3146 8.3600 9.9143 9.9376 11.7215 11.7367 12.2849 12.3736 k = 0.5000 0.1821 0.1029 ( 4134 PWs) bands (ev): -4.7896 -4.7890 -4.7667 -4.7666 -4.1324 -4.1313 -4.0617 -4.0603 -2.6566 -2.6560 -2.6100 -2.6100 -2.5487 -2.5485 1.1152 1.1195 2.2486 2.2998 2.4636 2.5060 2.6893 2.7539 3.1301 3.1733 3.4736 3.4779 4.2039 4.2483 6.1375 6.1851 6.6590 6.6622 7.2979 7.4225 7.9697 8.0778 8.3805 8.4039 9.8151 9.8353 11.7562 11.7671 12.3340 12.4168 k = 0.5000 0.1821 0.0772 ( 4142 PWs) bands (ev): -4.7895 -4.7890 -4.7660 -4.7659 -4.1381 -4.1372 -4.0675 -4.0665 -2.6573 -2.6568 -2.6108 -2.6108 -2.5487 -2.5486 1.1148 1.1181 2.2545 2.2930 2.4710 2.5044 2.6909 2.7408 3.1361 3.1688 3.4753 3.4785 4.2075 4.2407 6.1691 6.2052 6.6968 6.7029 7.2922 7.3896 8.0156 8.1051 8.4390 8.4483 9.7292 9.7458 11.7883 11.7951 12.3808 12.4551 k = 0.5000 0.1821 0.0515 ( 4148 PWs) bands (ev): -4.7893 -4.7890 -4.7655 -4.7654 -4.1421 -4.1415 -4.0717 -4.0710 -2.6578 -2.6575 -2.6113 -2.6113 -2.5487 -2.5486 1.1148 1.1170 2.2605 2.2862 2.4782 2.5014 2.6947 2.7287 3.1419 3.1639 3.4767 3.4788 4.2116 4.2337 6.1941 6.2184 6.7279 6.7346 7.2887 7.3560 8.0556 8.1190 8.4863 8.4882 9.6621 9.6741 11.8147 11.8182 12.4247 12.4829 k = 0.5000 0.1821 0.0257 ( 4148 PWs) bands (ev): -4.7892 -4.7891 -4.7651 -4.7651 -4.1445 -4.1442 -4.0741 -4.0738 -2.6581 -2.6579 -2.6117 -2.6117 -2.5487 -2.5486 1.1149 1.1161 2.2667 2.2795 2.4851 2.4969 2.7006 2.7179 3.1476 3.1587 3.4777 3.4788 4.2162 4.2273 6.2118 6.2240 6.7497 6.7540 7.2917 7.3262 8.0873 8.1201 8.5168 8.5172 9.6197 9.6261 11.8323 11.8336 12.4658 12.4933 k = 0.5000 0.1821-0.0000 ( 4136 PWs) bands (ev): -4.7891 -4.7891 -4.7650 -4.7650 -4.1452 -4.1452 -4.0748 -4.0748 -2.6581 -2.6581 -2.6118 -2.6118 -2.5486 -2.5486 1.1154 1.1154 2.2731 2.2731 2.4915 2.4915 2.7084 2.7084 3.1533 3.1533 3.4784 3.4784 4.2215 4.2215 6.2219 6.2219 6.7591 6.7591 7.3041 7.3041 8.1092 8.1092 8.5277 8.5277 9.6071 9.6071 11.8388 11.8388 12.4931 12.4931 k = 0.0000 0.0000 1.4609 ( 4172 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2560 -3.2560 -2.8620 -2.8620 -2.5959 -2.5959 -2.5712 -2.5712 -2.2989 -2.2989 2.0367 2.0367 2.4645 2.4645 2.7394 2.7394 2.9115 2.9115 3.0690 3.0690 3.2417 3.2417 4.0508 4.0508 4.3031 4.3031 4.9788 4.9788 5.2793 5.2793 5.8264 5.8264 6.4979 6.4979 8.5443 8.5443 9.3231 9.3231 9.9648 9.9648 k = 0.0227 0.0083 1.4609 ( 4184 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2561 -3.2559 -2.8622 -2.8618 -2.5960 -2.5958 -2.5713 -2.5712 -2.2990 -2.2988 2.0355 2.0382 2.4625 2.4660 2.7392 2.7402 2.9049 2.9165 3.0584 3.0798 3.2301 3.2543 4.0478 4.0566 4.2983 4.3061 4.9510 5.0055 5.2530 5.3055 5.8224 5.8272 6.4953 6.5051 8.5216 8.5695 9.3044 9.3383 9.9548 9.9655 k = 0.0455 0.0166 1.4609 ( 4192 PWs) bands (ev): -4.8231 -4.8231 -4.7678 -4.7678 -3.2562 -3.2558 -2.8624 -2.8616 -2.5961 -2.5956 -2.5713 -2.5711 -2.2991 -2.2987 2.0345 2.0398 2.4602 2.4670 2.7397 2.7416 2.8970 2.9197 3.0485 3.0907 3.2200 3.2674 4.0476 4.0650 4.2920 4.3075 4.9227 5.0305 5.2272 5.3312 5.8155 5.8248 6.4973 6.5165 8.5013 8.5972 9.2823 9.3500 9.9358 9.9574 k = 0.0682 0.0248 1.4609 ( 4188 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2562 -3.2557 -2.8626 -2.8614 -2.5962 -2.5955 -2.5714 -2.5711 -2.2992 -2.2986 2.0339 2.0417 2.4576 2.4676 2.7409 2.7437 2.8881 2.9211 3.0394 3.1012 3.2115 3.2807 4.0502 4.0759 4.2841 4.3072 4.8945 5.0535 5.2025 5.3557 5.8064 5.8194 6.5036 6.5313 8.4834 8.6270 9.2574 9.3587 9.9089 9.9417 k = 0.0909 0.0331 1.4609 ( 4190 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2563 -3.2556 -2.8628 -2.8612 -2.5963 -2.5954 -2.5714 -2.5710 -2.2993 -2.2985 2.0335 2.0437 2.4548 2.4677 2.7429 2.7462 2.8783 2.9207 3.0313 3.1111 3.2048 3.2937 4.0554 4.0890 4.2746 4.3052 4.8671 5.0738 5.1797 5.3787 5.7961 5.8117 6.5131 6.5482 8.4677 8.6585 9.2308 9.3651 9.8758 9.9199 k = 0.1136 0.0414 1.4609 ( 4190 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2564 -3.2556 -2.8630 -2.8611 -2.5964 -2.5953 -2.5715 -2.5710 -2.2994 -2.2985 2.0333 2.0458 2.4519 2.4674 2.7456 2.7492 2.8679 2.9188 3.0244 3.1201 3.1999 3.3059 4.0632 4.1039 4.2637 4.3014 4.8411 5.0908 5.1598 5.3996 5.7853 5.8025 6.5249 6.5662 8.4542 8.6911 9.2035 9.3700 9.8387 9.8941 k = 0.1364 0.0497 1.4609 ( 4194 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2565 -3.2555 -2.8631 -2.8609 -2.5965 -2.5953 -2.5715 -2.5710 -2.2994 -2.2984 2.0333 2.0477 2.4492 2.4668 2.7490 2.7524 2.8572 2.9155 3.0187 3.1281 3.1965 3.3170 4.0731 4.1202 4.2515 4.2957 4.8174 5.1025 5.1449 5.4182 5.7749 5.7929 6.5376 6.5840 8.4426 8.7238 9.1767 9.3742 9.8000 9.8664 k = 0.1591 0.0579 1.4609 ( 4190 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2565 -3.2554 -2.8632 -2.8608 -2.5966 -2.5952 -2.5715 -2.5709 -2.2995 -2.2983 2.0333 2.0495 2.4467 2.4661 2.7532 2.7558 2.8468 2.9116 3.0142 3.1349 3.1944 3.3266 4.0846 4.1373 4.2383 4.2883 4.7967 5.1046 5.1396 5.4339 5.7655 5.7835 6.5499 6.6003 8.4330 8.7553 9.1518 9.3781 9.7626 9.8391 k = 0.1818 0.0662 1.4609 ( 4194 PWs) bands (ev): -4.8232 -4.8231 -4.7679 -4.7677 -3.2566 -3.2554 -2.8633 -2.8607 -2.5966 -2.5951 -2.5716 -2.5709 -2.2995 -2.2983 2.0335 2.0511 2.4446 2.4653 2.7577 2.7589 2.8370 2.9075 3.0108 3.1403 3.1931 3.3343 4.0971 4.1544 4.2248 4.2794 4.7796 5.0983 5.1432 5.4465 5.7577 5.7753 6.5609 6.6143 8.4254 8.7837 9.1300 9.3819 9.7292 9.8146 k = 0.2045 0.0745 1.4609 ( 4192 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2566 -3.2554 -2.8634 -2.8606 -2.5967 -2.5951 -2.5716 -2.5709 -2.2996 -2.2983 2.0336 2.0522 2.4430 2.4647 2.7616 2.7622 2.8286 2.9040 3.0085 3.1443 3.1925 3.3401 4.1094 4.1702 4.2118 4.2699 4.7670 5.0911 5.1482 5.4558 5.7518 5.7690 6.5694 6.6249 8.4199 8.8069 9.1128 9.3853 9.7027 9.7950 k = 0.2273 0.0828 1.4609 ( 4188 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2566 -3.2553 -2.8634 -2.8606 -2.5967 -2.5951 -2.5716 -2.5709 -2.2996 -2.2982 2.0337 2.0530 2.4420 2.4642 2.7633 2.7658 2.8227 2.9017 3.0071 3.1467 3.1922 3.3436 4.1194 4.1824 4.2016 4.2617 4.7591 5.0861 5.1517 5.4614 5.7482 5.7650 6.5749 6.6315 8.4165 8.8223 9.1015 9.3876 9.6857 9.7823 k = 0.2500 0.0911 1.4609 ( 4188 PWs) bands (ev): -4.8232 -4.8231 -4.7680 -4.7676 -3.2566 -3.2553 -2.8634 -2.8606 -2.5967 -2.5951 -2.5716 -2.5709 -2.2996 -2.2982 2.0338 2.0532 2.4417 2.4641 2.7639 2.7672 2.8205 2.9008 3.0066 3.1476 3.1922 3.3447 4.1235 4.1873 4.1973 4.2581 4.7565 5.0844 5.1529 5.4633 5.7470 5.7636 6.5767 6.6338 8.4154 8.8277 9.0976 9.3885 9.6798 9.7779 Writing output data file TlAgTe2.save init_run : 3.97s CPU 13.26s WALL ( 1 calls) electrons : 692.23s CPU 698.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.46s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 692.19s CPU 698.28s WALL ( 1 calls) v_of_rho : 0.19s CPU 0.88s WALL ( 1 calls) v_h : 0.00s CPU 0.03s WALL ( 1 calls) v_xc : 0.19s CPU 0.63s WALL ( 1 calls) newd : 0.34s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.08s WALL ( 339 calls) cegterg : 640.58s CPU 643.96s WALL ( 632 calls) Called by sum_band: Called by *egterg: h_psi : 484.94s CPU 491.37s WALL ( 10536 calls) s_psi : 12.70s CPU 13.30s WALL ( 10536 calls) g_psi : 0.41s CPU 0.56s WALL ( 9565 calls) cdiaghg : 119.24s CPU 117.37s WALL ( 9904 calls) cegterg:over : 31.83s CPU 29.27s WALL ( 9565 calls) cegterg:upda : 5.65s CPU 8.31s WALL ( 9565 calls) cegterg:last : 5.65s CPU 6.28s WALL ( 1649 calls) Called by h_psi: h_psi:vloc : 454.60s CPU 460.11s WALL ( 10536 calls) h_psi:vnl : 30.12s CPU 30.72s WALL ( 10536 calls) add_vuspsi : 8.86s CPU 11.60s WALL ( 10536 calls) General routines calbec : 21.21s CPU 19.04s WALL ( 10536 calls) fft : 0.50s CPU 1.49s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 430.21s CPU 433.26s WALL ( 872220 calls) interpolate : 0.13s CPU 0.14s WALL ( 4 calls) davcio : 0.06s CPU 1.35s WALL ( 678 calls) Parallel routines fft_scatter : 230.89s CPU 231.42s WALL ( 872243 calls) PWSCF : 12m21.30s CPU 13m39.69s WALL This run was terminated on: 0: 3:52 10Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=