Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaCl2.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 34 9 1052 774 117 Max 42 35 10 1057 783 121 Sum 1495 1225 349 37917 27989 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.8080 a.u. unit-cell volume = 667.1519 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.807987 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Ba 10.00 137.32700 Ba( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 292 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 -0.0067134 0.0094941), wk = 0.0034247 k( 3) = ( 0.0232558 -0.0134267 0.0189883), wk = 0.0034247 k( 4) = ( 0.0348837 -0.0201401 0.0284824), wk = 0.0034247 k( 5) = ( 0.0465116 -0.0268535 0.0379766), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0335669 0.0474707), wk = 0.0034247 k( 7) = ( 0.0697674 -0.0402803 0.0569649), wk = 0.0034247 k( 8) = ( 0.0813954 -0.0469936 0.0664590), wk = 0.0034247 k( 9) = ( 0.0930233 -0.0537070 0.0759532), wk = 0.0034247 k( 10) = ( 0.1046512 -0.0604204 0.0854473), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0671338 0.0949415), wk = 0.0034247 k( 12) = ( 0.1279070 -0.0738471 0.1044356), wk = 0.0034247 k( 13) = ( 0.1395349 -0.0805605 0.1139298), wk = 0.0034247 k( 14) = ( 0.1511628 -0.0872739 0.1234239), wk = 0.0034247 k( 15) = ( 0.1627907 -0.0939873 0.1329180), wk = 0.0034247 k( 16) = ( 0.1744186 -0.1007006 0.1424122), wk = 0.0034247 k( 17) = ( 0.1860465 -0.1074140 0.1519063), wk = 0.0034247 k( 18) = ( 0.1976744 -0.1141274 0.1614005), wk = 0.0034247 k( 19) = ( 0.2093023 -0.1208408 0.1708946), wk = 0.0034247 k( 20) = ( 0.2209302 -0.1275541 0.1803888), wk = 0.0034247 k( 21) = ( 0.2325581 -0.1342675 0.1898829), wk = 0.0034247 k( 22) = ( 0.2441860 -0.1409809 0.1993771), wk = 0.0034247 k( 23) = ( 0.2558140 -0.1476943 0.2088712), wk = 0.0034247 k( 24) = ( 0.2674419 -0.1544076 0.2183654), wk = 0.0034247 k( 25) = ( 0.2790698 -0.1611210 0.2278595), wk = 0.0034247 k( 26) = ( 0.2906977 -0.1678344 0.2373537), wk = 0.0034247 k( 27) = ( 0.3023256 -0.1745478 0.2468478), wk = 0.0034247 k( 28) = ( 0.3139535 -0.1812611 0.2563420), wk = 0.0034247 k( 29) = ( 0.3255814 -0.1879745 0.2658361), wk = 0.0034247 k( 30) = ( 0.3372093 -0.1946879 0.2753302), wk = 0.0034247 k( 31) = ( 0.3488372 -0.2014013 0.2848244), wk = 0.0034247 k( 32) = ( 0.3604651 -0.2081146 0.2943185), wk = 0.0034247 k( 33) = ( 0.3720930 -0.2148280 0.3038127), wk = 0.0034247 k( 34) = ( 0.3837209 -0.2215414 0.3133068), wk = 0.0034247 k( 35) = ( 0.3953488 -0.2282548 0.3228010), wk = 0.0034247 k( 36) = ( 0.4069767 -0.2349681 0.3322951), wk = 0.0034247 k( 37) = ( 0.4186047 -0.2416815 0.3417893), wk = 0.0034247 k( 38) = ( 0.4302326 -0.2483949 0.3512834), wk = 0.0034247 k( 39) = ( 0.4418605 -0.2551083 0.3607776), wk = 0.0034247 k( 40) = ( 0.4534884 -0.2618216 0.3702717), wk = 0.0034247 k( 41) = ( 0.4651163 -0.2685350 0.3797659), wk = 0.0034247 k( 42) = ( 0.4767442 -0.2752484 0.3892600), wk = 0.0034247 k( 43) = ( 0.4883721 -0.2819618 0.3987541), wk = 0.0034247 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 45) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 k( 46) = ( 0.5000000 -0.2755535 0.4175267), wk = 0.0034247 k( 47) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0034247 k( 48) = ( 0.5000000 -0.2493103 0.4360834), wk = 0.0034247 k( 49) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0034247 k( 50) = ( 0.5000000 -0.2230672 0.4546401), wk = 0.0034247 k( 51) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0034247 k( 52) = ( 0.5000000 -0.1968240 0.4731969), wk = 0.0034247 k( 53) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0034247 k( 54) = ( 0.5000000 -0.1705808 0.4917536), wk = 0.0034247 k( 55) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0034247 k( 56) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0034247 k( 57) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0034247 k( 58) = ( 0.5000000 -0.1180944 0.5288671), wk = 0.0034247 k( 59) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0034247 k( 60) = ( 0.5000000 -0.0918512 0.5474238), wk = 0.0034247 k( 61) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0034247 k( 62) = ( 0.5000000 -0.0656080 0.5659806), wk = 0.0034247 k( 63) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0034247 k( 64) = ( 0.5000000 -0.0393648 0.5845373), wk = 0.0034247 k( 65) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0034247 k( 66) = ( 0.5000000 -0.0131216 0.6030941), wk = 0.0034247 k( 67) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 68) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 69) = ( 0.4921875 0.0135316 0.6123724), wk = 0.0034247 k( 70) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0034247 k( 71) = ( 0.4765625 0.0405949 0.6123724), wk = 0.0034247 k( 72) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0034247 k( 73) = ( 0.4609375 0.0676582 0.6123724), wk = 0.0034247 k( 74) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0034247 k( 75) = ( 0.4453125 0.0947215 0.6123724), wk = 0.0034247 k( 76) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0034247 k( 77) = ( 0.4296875 0.1217848 0.6123724), wk = 0.0034247 k( 78) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0034247 k( 79) = ( 0.4140625 0.1488481 0.6123724), wk = 0.0034247 k( 80) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0034247 k( 81) = ( 0.3984375 0.1759114 0.6123724), wk = 0.0034247 k( 82) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0034247 k( 83) = ( 0.3828125 0.2029747 0.6123724), wk = 0.0034247 k( 84) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 85) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 86) = ( 0.3668478 0.2117997 0.5990600), wk = 0.0034247 k( 87) = ( 0.3586956 0.2070930 0.5857475), wk = 0.0034247 k( 88) = ( 0.3505435 0.2023864 0.5724351), wk = 0.0034247 k( 89) = ( 0.3423913 0.1976797 0.5591227), wk = 0.0034247 k( 90) = ( 0.3342391 0.1929731 0.5458102), wk = 0.0034247 k( 91) = ( 0.3260870 0.1882664 0.5324978), wk = 0.0034247 k( 92) = ( 0.3179348 0.1835597 0.5191853), wk = 0.0034247 k( 93) = ( 0.3097826 0.1788531 0.5058729), wk = 0.0034247 k( 94) = ( 0.3016304 0.1741464 0.4925604), wk = 0.0034247 k( 95) = ( 0.2934783 0.1694398 0.4792480), wk = 0.0034247 k( 96) = ( 0.2853261 0.1647331 0.4659355), wk = 0.0034247 k( 97) = ( 0.2771739 0.1600264 0.4526231), wk = 0.0034247 k( 98) = ( 0.2690217 0.1553198 0.4393107), wk = 0.0034247 k( 99) = ( 0.2608696 0.1506131 0.4259982), wk = 0.0034247 k( 100) = ( 0.2527174 0.1459065 0.4126858), wk = 0.0034247 k( 101) = ( 0.2445652 0.1411998 0.3993733), wk = 0.0034247 k( 102) = ( 0.2364130 0.1364931 0.3860609), wk = 0.0034247 k( 103) = ( 0.2282609 0.1317865 0.3727484), wk = 0.0034247 k( 104) = ( 0.2201087 0.1270798 0.3594360), wk = 0.0034247 k( 105) = ( 0.2119565 0.1223732 0.3461235), wk = 0.0034247 k( 106) = ( 0.2038043 0.1176665 0.3328111), wk = 0.0034247 k( 107) = ( 0.1956522 0.1129598 0.3194987), wk = 0.0034247 k( 108) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0034247 k( 109) = ( 0.1793478 0.1035465 0.2928738), wk = 0.0034247 k( 110) = ( 0.1711957 0.0988399 0.2795613), wk = 0.0034247 k( 111) = ( 0.1630435 0.0941332 0.2662489), wk = 0.0034247 k( 112) = ( 0.1548913 0.0894265 0.2529364), wk = 0.0034247 k( 113) = ( 0.1467391 0.0847199 0.2396240), wk = 0.0034247 k( 114) = ( 0.1385870 0.0800132 0.2263115), wk = 0.0034247 k( 115) = ( 0.1304348 0.0753066 0.2129991), wk = 0.0034247 k( 116) = ( 0.1222826 0.0705999 0.1996867), wk = 0.0034247 k( 117) = ( 0.1141304 0.0658932 0.1863742), wk = 0.0034247 k( 118) = ( 0.1059783 0.0611866 0.1730618), wk = 0.0034247 k( 119) = ( 0.0978261 0.0564799 0.1597493), wk = 0.0034247 k( 120) = ( 0.0896739 0.0517733 0.1464369), wk = 0.0034247 k( 121) = ( 0.0815217 0.0470666 0.1331244), wk = 0.0034247 k( 122) = ( 0.0733696 0.0423599 0.1198120), wk = 0.0034247 k( 123) = ( 0.0652174 0.0376533 0.1064996), wk = 0.0034247 k( 124) = ( 0.0570652 0.0329466 0.0931871), wk = 0.0034247 k( 125) = ( 0.0489130 0.0282400 0.0798747), wk = 0.0034247 k( 126) = ( 0.0407609 0.0235333 0.0665622), wk = 0.0034247 k( 127) = ( 0.0326087 0.0188266 0.0532498), wk = 0.0034247 k( 128) = ( 0.0244565 0.0141200 0.0399373), wk = 0.0034247 k( 129) = ( 0.0163043 0.0094133 0.0266249), wk = 0.0034247 k( 130) = ( 0.0081522 0.0047067 0.0133125), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0075967 0.0053717), wk = 0.0034247 k( 134) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0034247 k( 135) = ( 0.0394737 0.0227901 0.0161151), wk = 0.0034247 k( 136) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0034247 k( 137) = ( 0.0657895 0.0379836 0.0268584), wk = 0.0034247 k( 138) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0034247 k( 139) = ( 0.0921053 0.0531770 0.0376018), wk = 0.0034247 k( 140) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0034247 k( 141) = ( 0.1184210 0.0683704 0.0483452), wk = 0.0034247 k( 142) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0034247 k( 143) = ( 0.1447368 0.0835639 0.0590886), wk = 0.0034247 k( 144) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0034247 k( 145) = ( 0.1710526 0.0987573 0.0698319), wk = 0.0034247 k( 146) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0034247 k( 147) = ( 0.1973684 0.1139507 0.0805753), wk = 0.0034247 k( 148) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0034247 k( 149) = ( 0.2236842 0.1291441 0.0913187), wk = 0.0034247 k( 150) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0034247 k( 151) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0034247 k( 152) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0034247 k( 153) = ( 0.2763158 0.1595310 0.1128054), wk = 0.0034247 k( 154) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0034247 k( 155) = ( 0.3026316 0.1747244 0.1235488), wk = 0.0034247 k( 156) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0034247 k( 157) = ( 0.3289474 0.1899179 0.1342922), wk = 0.0034247 k( 158) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0034247 k( 159) = ( 0.3552632 0.2051113 0.1450356), wk = 0.0034247 k( 160) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0034247 k( 161) = ( 0.3815789 0.2203047 0.1557790), wk = 0.0034247 k( 162) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0034247 k( 163) = ( 0.4078947 0.2354981 0.1665223), wk = 0.0034247 k( 164) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0034247 k( 165) = ( 0.4342105 0.2506916 0.1772657), wk = 0.0034247 k( 166) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0034247 k( 167) = ( 0.4605263 0.2658850 0.1880091), wk = 0.0034247 k( 168) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0034247 k( 169) = ( 0.4868421 0.2810784 0.1987525), wk = 0.0034247 k( 170) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 171) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 172) = ( 0.5046296 0.2753105 0.2116843), wk = 0.0034247 k( 173) = ( 0.5092593 0.2619460 0.2192445), wk = 0.0034247 k( 174) = ( 0.5138889 0.2485814 0.2268046), wk = 0.0034247 k( 175) = ( 0.5185185 0.2352168 0.2343648), wk = 0.0034247 k( 176) = ( 0.5231482 0.2218522 0.2419249), wk = 0.0034247 k( 177) = ( 0.5277778 0.2084876 0.2494851), wk = 0.0034247 k( 178) = ( 0.5324074 0.1951230 0.2570452), wk = 0.0034247 k( 179) = ( 0.5370370 0.1817584 0.2646054), wk = 0.0034247 k( 180) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0034247 k( 181) = ( 0.5462963 0.1550292 0.2797257), wk = 0.0034247 k( 182) = ( 0.5509259 0.1416646 0.2872858), wk = 0.0034247 k( 183) = ( 0.5555556 0.1283001 0.2948460), wk = 0.0034247 k( 184) = ( 0.5601852 0.1149355 0.3024061), wk = 0.0034247 k( 185) = ( 0.5648148 0.1015709 0.3099663), wk = 0.0034247 k( 186) = ( 0.5694444 0.0882063 0.3175264), wk = 0.0034247 k( 187) = ( 0.5740741 0.0748417 0.3250866), wk = 0.0034247 k( 188) = ( 0.5787037 0.0614771 0.3326468), wk = 0.0034247 k( 189) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0034247 k( 190) = ( 0.5879630 0.0347479 0.3477671), wk = 0.0034247 k( 191) = ( 0.5925926 0.0213833 0.3553272), wk = 0.0034247 k( 192) = ( 0.5972222 0.0080188 0.3628874), wk = 0.0034247 k( 193) = ( 0.6018518 -0.0053458 0.3704475), wk = 0.0034247 k( 194) = ( 0.6064815 -0.0187104 0.3780077), wk = 0.0034247 k( 195) = ( 0.6111111 -0.0320750 0.3855678), wk = 0.0034247 k( 196) = ( 0.6157407 -0.0454396 0.3931280), wk = 0.0034247 k( 197) = ( 0.6203704 -0.0588042 0.4006881), wk = 0.0034247 k( 198) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 199) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 200) = ( 0.6171875 -0.0676582 0.4210060), wk = 0.0034247 k( 201) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0034247 k( 202) = ( 0.6015625 -0.0586371 0.4465216), wk = 0.0034247 k( 203) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0034247 k( 204) = ( 0.5859375 -0.0496160 0.4720371), wk = 0.0034247 k( 205) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0034247 k( 206) = ( 0.5703125 -0.0405949 0.4975526), wk = 0.0034247 k( 207) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0034247 k( 208) = ( 0.5546875 -0.0315738 0.5230681), wk = 0.0034247 k( 209) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0034247 k( 210) = ( 0.5390625 -0.0225527 0.5485836), wk = 0.0034247 k( 211) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0034247 k( 212) = ( 0.5234375 -0.0135316 0.5740992), wk = 0.0034247 k( 213) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0034247 k( 214) = ( 0.5078125 -0.0045105 0.5996147), wk = 0.0034247 k( 215) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 216) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0034247 k( 217) = ( 0.5000000 0.0093121 0.5992031), wk = 0.0034247 k( 218) = ( 0.5000000 0.0186242 0.5860338), wk = 0.0034247 k( 219) = ( 0.5000000 0.0279363 0.5728645), wk = 0.0034247 k( 220) = ( 0.5000000 0.0372484 0.5596952), wk = 0.0034247 k( 221) = ( 0.5000000 0.0465605 0.5465259), wk = 0.0034247 k( 222) = ( 0.5000000 0.0558726 0.5333566), wk = 0.0034247 k( 223) = ( 0.5000000 0.0651847 0.5201873), wk = 0.0034247 k( 224) = ( 0.5000000 0.0744968 0.5070180), wk = 0.0034247 k( 225) = ( 0.5000000 0.0838089 0.4938487), wk = 0.0034247 k( 226) = ( 0.5000000 0.0931210 0.4806794), wk = 0.0034247 k( 227) = ( 0.5000000 0.1024331 0.4675101), wk = 0.0034247 k( 228) = ( 0.5000000 0.1117452 0.4543408), wk = 0.0034247 k( 229) = ( 0.5000000 0.1210573 0.4411715), wk = 0.0034247 k( 230) = ( 0.5000000 0.1303694 0.4280022), wk = 0.0034247 k( 231) = ( 0.5000000 0.1396815 0.4148329), wk = 0.0034247 k( 232) = ( 0.5000000 0.1489936 0.4016636), wk = 0.0034247 k( 233) = ( 0.5000000 0.1583057 0.3884943), wk = 0.0034247 k( 234) = ( 0.5000000 0.1676178 0.3753250), wk = 0.0034247 k( 235) = ( 0.5000000 0.1769299 0.3621557), wk = 0.0034247 k( 236) = ( 0.5000000 0.1862420 0.3489864), wk = 0.0034247 k( 237) = ( 0.5000000 0.1955541 0.3358171), wk = 0.0034247 k( 238) = ( 0.5000000 0.2048662 0.3226479), wk = 0.0034247 k( 239) = ( 0.5000000 0.2141783 0.3094785), wk = 0.0034247 k( 240) = ( 0.5000000 0.2234904 0.2963092), wk = 0.0034247 k( 241) = ( 0.5000000 0.2328025 0.2831399), wk = 0.0034247 k( 242) = ( 0.5000000 0.2421146 0.2699706), wk = 0.0034247 k( 243) = ( 0.5000000 0.2514267 0.2568013), wk = 0.0034247 k( 244) = ( 0.5000000 0.2607388 0.2436320), wk = 0.0034247 k( 245) = ( 0.5000000 0.2700509 0.2304627), wk = 0.0034247 k( 246) = ( 0.5000000 0.2793630 0.2172935), wk = 0.0034247 k( 247) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 248) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0034247 k( 249) = ( 0.4953704 0.2860022 0.2192445), wk = 0.0034247 k( 250) = ( 0.4907407 0.2833293 0.2343648), wk = 0.0034247 k( 251) = ( 0.4861111 0.2806564 0.2494851), wk = 0.0034247 k( 252) = ( 0.4814815 0.2779835 0.2646054), wk = 0.0034247 k( 253) = ( 0.4768519 0.2753105 0.2797257), wk = 0.0034247 k( 254) = ( 0.4722222 0.2726376 0.2948460), wk = 0.0034247 k( 255) = ( 0.4675926 0.2699647 0.3099663), wk = 0.0034247 k( 256) = ( 0.4629630 0.2672918 0.3250866), wk = 0.0034247 k( 257) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0034247 k( 258) = ( 0.4537037 0.2619460 0.3553272), wk = 0.0034247 k( 259) = ( 0.4490741 0.2592730 0.3704475), wk = 0.0034247 k( 260) = ( 0.4444444 0.2566001 0.3855678), wk = 0.0034247 k( 261) = ( 0.4398148 0.2539272 0.4006881), wk = 0.0034247 k( 262) = ( 0.4351852 0.2512543 0.4158084), wk = 0.0034247 k( 263) = ( 0.4305556 0.2485814 0.4309287), wk = 0.0034247 k( 264) = ( 0.4259259 0.2459085 0.4460491), wk = 0.0034247 k( 265) = ( 0.4212963 0.2432355 0.4611694), wk = 0.0034247 k( 266) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0034247 k( 267) = ( 0.4120370 0.2378897 0.4914100), wk = 0.0034247 k( 268) = ( 0.4074074 0.2352168 0.5065303), wk = 0.0034247 k( 269) = ( 0.4027778 0.2325439 0.5216506), wk = 0.0034247 k( 270) = ( 0.3981481 0.2298709 0.5367709), wk = 0.0034247 k( 271) = ( 0.3935185 0.2271980 0.5518912), wk = 0.0034247 k( 272) = ( 0.3888889 0.2245251 0.5670115), wk = 0.0034247 k( 273) = ( 0.3842593 0.2218522 0.5821318), wk = 0.0034247 k( 274) = ( 0.3796296 0.2191793 0.5972521), wk = 0.0034247 k( 275) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0034247 k( 276) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0034247 k( 277) = ( 0.6171875 -0.0857004 0.4082483), wk = 0.0034247 k( 278) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0034247 k( 279) = ( 0.6015625 -0.1127637 0.4082483), wk = 0.0034247 k( 280) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0034247 k( 281) = ( 0.5859375 -0.1398270 0.4082483), wk = 0.0034247 k( 282) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0034247 k( 283) = ( 0.5703125 -0.1668903 0.4082483), wk = 0.0034247 k( 284) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0034247 k( 285) = ( 0.5546875 -0.1939536 0.4082483), wk = 0.0034247 k( 286) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0034247 k( 287) = ( 0.5390625 -0.2210169 0.4082483), wk = 0.0034247 k( 288) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0034247 k( 289) = ( 0.5234375 -0.2480802 0.4082483), wk = 0.0034247 k( 290) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0034247 k( 291) = ( 0.5078125 -0.2751435 0.4082483), wk = 0.0034247 k( 292) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0034247 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 2) = ( 0.0116279 0.0000000 0.0116279), wk = 0.0034247 k( 3) = ( 0.0232558 0.0000000 0.0232558), wk = 0.0034247 k( 4) = ( 0.0348837 0.0000000 0.0348837), wk = 0.0034247 k( 5) = ( 0.0465116 0.0000000 0.0465116), wk = 0.0034247 k( 6) = ( 0.0581395 -0.0000000 0.0581395), wk = 0.0034247 k( 7) = ( 0.0697674 0.0000000 0.0697674), wk = 0.0034247 k( 8) = ( 0.0813954 0.0000000 0.0813954), wk = 0.0034247 k( 9) = ( 0.0930233 0.0000000 0.0930233), wk = 0.0034247 k( 10) = ( 0.1046512 0.0000000 0.1046512), wk = 0.0034247 k( 11) = ( 0.1162791 -0.0000000 0.1162791), wk = 0.0034247 k( 12) = ( 0.1279070 0.0000000 0.1279070), wk = 0.0034247 k( 13) = ( 0.1395349 0.0000000 0.1395349), wk = 0.0034247 k( 14) = ( 0.1511628 0.0000000 0.1511628), wk = 0.0034247 k( 15) = ( 0.1627907 0.0000000 0.1627907), wk = 0.0034247 k( 16) = ( 0.1744186 0.0000000 0.1744186), wk = 0.0034247 k( 17) = ( 0.1860465 0.0000000 0.1860465), wk = 0.0034247 k( 18) = ( 0.1976744 0.0000000 0.1976744), wk = 0.0034247 k( 19) = ( 0.2093023 0.0000000 0.2093023), wk = 0.0034247 k( 20) = ( 0.2209302 0.0000000 0.2209302), wk = 0.0034247 k( 21) = ( 0.2325581 -0.0000000 0.2325581), wk = 0.0034247 k( 22) = ( 0.2441860 -0.0000000 0.2441860), wk = 0.0034247 k( 23) = ( 0.2558140 0.0000000 0.2558140), wk = 0.0034247 k( 24) = ( 0.2674419 0.0000000 0.2674419), wk = 0.0034247 k( 25) = ( 0.2790698 0.0000000 0.2790698), wk = 0.0034247 k( 26) = ( 0.2906977 0.0000000 0.2906977), wk = 0.0034247 k( 27) = ( 0.3023256 0.0000000 0.3023256), wk = 0.0034247 k( 28) = ( 0.3139535 0.0000000 0.3139535), wk = 0.0034247 k( 29) = ( 0.3255814 0.0000000 0.3255814), wk = 0.0034247 k( 30) = ( 0.3372093 0.0000000 0.3372093), wk = 0.0034247 k( 31) = ( 0.3488372 0.0000000 0.3488372), wk = 0.0034247 k( 32) = ( 0.3604651 0.0000000 0.3604651), wk = 0.0034247 k( 33) = ( 0.3720930 0.0000000 0.3720930), wk = 0.0034247 k( 34) = ( 0.3837209 -0.0000000 0.3837209), wk = 0.0034247 k( 35) = ( 0.3953488 0.0000000 0.3953488), wk = 0.0034247 k( 36) = ( 0.4069767 0.0000000 0.4069767), wk = 0.0034247 k( 37) = ( 0.4186047 -0.0000000 0.4186047), wk = 0.0034247 k( 38) = ( 0.4302326 -0.0000000 0.4302326), wk = 0.0034247 k( 39) = ( 0.4418605 0.0000000 0.4418605), wk = 0.0034247 k( 40) = ( 0.4534884 -0.0000000 0.4534884), wk = 0.0034247 k( 41) = ( 0.4651163 -0.0000000 0.4651163), wk = 0.0034247 k( 42) = ( 0.4767442 0.0000000 0.4767442), wk = 0.0034247 k( 43) = ( 0.4883721 -0.0000000 0.4883721), wk = 0.0034247 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 45) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 k( 46) = ( 0.5000000 0.0113636 0.5113636), wk = 0.0034247 k( 47) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0034247 k( 48) = ( 0.5000000 0.0340909 0.5340909), wk = 0.0034247 k( 49) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0034247 k( 50) = ( 0.5000000 0.0568182 0.5568182), wk = 0.0034247 k( 51) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0034247 k( 52) = ( 0.5000000 0.0795454 0.5795455), wk = 0.0034247 k( 53) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0034247 k( 54) = ( 0.5000000 0.1022727 0.6022727), wk = 0.0034247 k( 55) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0034247 k( 56) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0034247 k( 57) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0034247 k( 58) = ( 0.5000000 0.1477273 0.6477273), wk = 0.0034247 k( 59) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0034247 k( 60) = ( 0.5000000 0.1704546 0.6704545), wk = 0.0034247 k( 61) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0034247 k( 62) = ( 0.5000000 0.1931818 0.6931818), wk = 0.0034247 k( 63) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0034247 k( 64) = ( 0.5000000 0.2159091 0.7159091), wk = 0.0034247 k( 65) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0034247 k( 66) = ( 0.5000000 0.2386364 0.7386364), wk = 0.0034247 k( 67) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 68) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 69) = ( 0.4921875 0.2578125 0.7500000), wk = 0.0034247 k( 70) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0034247 k( 71) = ( 0.4765625 0.2734375 0.7500000), wk = 0.0034247 k( 72) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0034247 k( 73) = ( 0.4609375 0.2890625 0.7500000), wk = 0.0034247 k( 74) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0034247 k( 75) = ( 0.4453125 0.3046875 0.7500000), wk = 0.0034247 k( 76) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0034247 k( 77) = ( 0.4296875 0.3203125 0.7500000), wk = 0.0034247 k( 78) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0034247 k( 79) = ( 0.4140625 0.3359375 0.7500000), wk = 0.0034247 k( 80) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0034247 k( 81) = ( 0.3984375 0.3515625 0.7500000), wk = 0.0034247 k( 82) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0034247 k( 83) = ( 0.3828125 0.3671875 0.7500000), wk = 0.0034247 k( 84) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 85) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 86) = ( 0.3668478 0.3668478 0.7336957), wk = 0.0034247 k( 87) = ( 0.3586956 0.3586957 0.7173913), wk = 0.0034247 k( 88) = ( 0.3505435 0.3505435 0.7010870), wk = 0.0034247 k( 89) = ( 0.3423913 0.3423913 0.6847826), wk = 0.0034247 k( 90) = ( 0.3342391 0.3342391 0.6684783), wk = 0.0034247 k( 91) = ( 0.3260870 0.3260870 0.6521739), wk = 0.0034247 k( 92) = ( 0.3179348 0.3179348 0.6358696), wk = 0.0034247 k( 93) = ( 0.3097826 0.3097826 0.6195652), wk = 0.0034247 k( 94) = ( 0.3016304 0.3016304 0.6032609), wk = 0.0034247 k( 95) = ( 0.2934783 0.2934783 0.5869565), wk = 0.0034247 k( 96) = ( 0.2853261 0.2853261 0.5706522), wk = 0.0034247 k( 97) = ( 0.2771739 0.2771739 0.5543478), wk = 0.0034247 k( 98) = ( 0.2690217 0.2690217 0.5380435), wk = 0.0034247 k( 99) = ( 0.2608696 0.2608696 0.5217391), wk = 0.0034247 k( 100) = ( 0.2527174 0.2527174 0.5054348), wk = 0.0034247 k( 101) = ( 0.2445652 0.2445652 0.4891304), wk = 0.0034247 k( 102) = ( 0.2364130 0.2364130 0.4728261), wk = 0.0034247 k( 103) = ( 0.2282609 0.2282609 0.4565217), wk = 0.0034247 k( 104) = ( 0.2201087 0.2201087 0.4402174), wk = 0.0034247 k( 105) = ( 0.2119565 0.2119565 0.4239130), wk = 0.0034247 k( 106) = ( 0.2038043 0.2038044 0.4076087), wk = 0.0034247 k( 107) = ( 0.1956522 0.1956522 0.3913044), wk = 0.0034247 k( 108) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0034247 k( 109) = ( 0.1793478 0.1793478 0.3586956), wk = 0.0034247 k( 110) = ( 0.1711957 0.1711957 0.3423913), wk = 0.0034247 k( 111) = ( 0.1630435 0.1630435 0.3260870), wk = 0.0034247 k( 112) = ( 0.1548913 0.1548913 0.3097826), wk = 0.0034247 k( 113) = ( 0.1467391 0.1467391 0.2934783), wk = 0.0034247 k( 114) = ( 0.1385870 0.1385870 0.2771739), wk = 0.0034247 k( 115) = ( 0.1304348 0.1304348 0.2608696), wk = 0.0034247 k( 116) = ( 0.1222826 0.1222826 0.2445652), wk = 0.0034247 k( 117) = ( 0.1141304 0.1141304 0.2282609), wk = 0.0034247 k( 118) = ( 0.1059783 0.1059783 0.2119565), wk = 0.0034247 k( 119) = ( 0.0978261 0.0978261 0.1956522), wk = 0.0034247 k( 120) = ( 0.0896739 0.0896739 0.1793478), wk = 0.0034247 k( 121) = ( 0.0815217 0.0815217 0.1630435), wk = 0.0034247 k( 122) = ( 0.0733696 0.0733696 0.1467391), wk = 0.0034247 k( 123) = ( 0.0652174 0.0652174 0.1304348), wk = 0.0034247 k( 124) = ( 0.0570652 0.0570652 0.1141304), wk = 0.0034247 k( 125) = ( 0.0489130 0.0489130 0.0978261), wk = 0.0034247 k( 126) = ( 0.0407609 0.0407609 0.0815217), wk = 0.0034247 k( 127) = ( 0.0326087 0.0326087 0.0652174), wk = 0.0034247 k( 128) = ( 0.0244565 0.0244565 0.0489130), wk = 0.0034247 k( 129) = ( 0.0163043 0.0163043 0.0326087), wk = 0.0034247 k( 130) = ( 0.0081522 0.0081522 0.0163043), wk = 0.0034247 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034247 k( 133) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0034247 k( 134) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0034247 k( 135) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0034247 k( 136) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0034247 k( 137) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0034247 k( 138) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0034247 k( 139) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0034247 k( 140) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0034247 k( 141) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0034247 k( 142) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0034247 k( 143) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0034247 k( 144) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0034247 k( 145) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0034247 k( 146) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0034247 k( 147) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0034247 k( 148) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0034247 k( 149) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0034247 k( 150) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0034247 k( 151) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034247 k( 152) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0034247 k( 153) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0034247 k( 154) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0034247 k( 155) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0034247 k( 156) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0034247 k( 157) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0034247 k( 158) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0034247 k( 159) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0034247 k( 160) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0034247 k( 161) = ( 0.3815789 0.3815789 0.3815789), wk = 0.0034247 k( 162) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0034247 k( 163) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0034247 k( 164) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0034247 k( 165) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0034247 k( 166) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0034247 k( 167) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0034247 k( 168) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0034247 k( 169) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0034247 k( 170) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 171) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 172) = ( 0.5046296 0.4907407 0.5046296), wk = 0.0034247 k( 173) = ( 0.5092593 0.4814815 0.5092593), wk = 0.0034247 k( 174) = ( 0.5138889 0.4722222 0.5138889), wk = 0.0034247 k( 175) = ( 0.5185185 0.4629630 0.5185185), wk = 0.0034247 k( 176) = ( 0.5231482 0.4537037 0.5231482), wk = 0.0034247 k( 177) = ( 0.5277778 0.4444444 0.5277778), wk = 0.0034247 k( 178) = ( 0.5324074 0.4351852 0.5324074), wk = 0.0034247 k( 179) = ( 0.5370370 0.4259259 0.5370370), wk = 0.0034247 k( 180) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0034247 k( 181) = ( 0.5462963 0.4074074 0.5462963), wk = 0.0034247 k( 182) = ( 0.5509259 0.3981481 0.5509259), wk = 0.0034247 k( 183) = ( 0.5555556 0.3888889 0.5555556), wk = 0.0034247 k( 184) = ( 0.5601852 0.3796296 0.5601852), wk = 0.0034247 k( 185) = ( 0.5648148 0.3703704 0.5648148), wk = 0.0034247 k( 186) = ( 0.5694444 0.3611111 0.5694444), wk = 0.0034247 k( 187) = ( 0.5740741 0.3518519 0.5740741), wk = 0.0034247 k( 188) = ( 0.5787037 0.3425926 0.5787037), wk = 0.0034247 k( 189) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0034247 k( 190) = ( 0.5879630 0.3240741 0.5879630), wk = 0.0034247 k( 191) = ( 0.5925926 0.3148148 0.5925926), wk = 0.0034247 k( 192) = ( 0.5972222 0.3055556 0.5972222), wk = 0.0034247 k( 193) = ( 0.6018518 0.2962963 0.6018518), wk = 0.0034247 k( 194) = ( 0.6064815 0.2870370 0.6064815), wk = 0.0034247 k( 195) = ( 0.6111111 0.2777778 0.6111111), wk = 0.0034247 k( 196) = ( 0.6157407 0.2685185 0.6157407), wk = 0.0034247 k( 197) = ( 0.6203704 0.2592593 0.6203704), wk = 0.0034247 k( 198) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 199) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 200) = ( 0.6171875 0.2500000 0.6328125), wk = 0.0034247 k( 201) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0034247 k( 202) = ( 0.6015625 0.2500000 0.6484375), wk = 0.0034247 k( 203) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0034247 k( 204) = ( 0.5859375 0.2500000 0.6640625), wk = 0.0034247 k( 205) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0034247 k( 206) = ( 0.5703125 0.2500000 0.6796875), wk = 0.0034247 k( 207) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0034247 k( 208) = ( 0.5546875 0.2500000 0.6953125), wk = 0.0034247 k( 209) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0034247 k( 210) = ( 0.5390625 0.2500000 0.7109375), wk = 0.0034247 k( 211) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0034247 k( 212) = ( 0.5234375 0.2500000 0.7265625), wk = 0.0034247 k( 213) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0034247 k( 214) = ( 0.5078125 0.2500000 0.7421875), wk = 0.0034247 k( 215) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 216) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0034247 k( 217) = ( 0.5000000 0.2580645 0.7419355), wk = 0.0034247 k( 218) = ( 0.5000000 0.2661290 0.7338710), wk = 0.0034247 k( 219) = ( 0.5000000 0.2741936 0.7258064), wk = 0.0034247 k( 220) = ( 0.5000000 0.2822581 0.7177419), wk = 0.0034247 k( 221) = ( 0.5000000 0.2903226 0.7096774), wk = 0.0034247 k( 222) = ( 0.5000000 0.2983871 0.7016129), wk = 0.0034247 k( 223) = ( 0.5000000 0.3064516 0.6935484), wk = 0.0034247 k( 224) = ( 0.5000000 0.3145161 0.6854839), wk = 0.0034247 k( 225) = ( 0.5000000 0.3225807 0.6774193), wk = 0.0034247 k( 226) = ( 0.5000000 0.3306452 0.6693548), wk = 0.0034247 k( 227) = ( 0.5000000 0.3387097 0.6612903), wk = 0.0034247 k( 228) = ( 0.5000000 0.3467742 0.6532258), wk = 0.0034247 k( 229) = ( 0.5000000 0.3548387 0.6451613), wk = 0.0034247 k( 230) = ( 0.5000000 0.3629032 0.6370968), wk = 0.0034247 k( 231) = ( 0.5000000 0.3709677 0.6290323), wk = 0.0034247 k( 232) = ( 0.5000000 0.3790323 0.6209677), wk = 0.0034247 k( 233) = ( 0.5000000 0.3870968 0.6129032), wk = 0.0034247 k( 234) = ( 0.5000000 0.3951613 0.6048387), wk = 0.0034247 k( 235) = ( 0.5000000 0.4032258 0.5967742), wk = 0.0034247 k( 236) = ( 0.5000000 0.4112903 0.5887097), wk = 0.0034247 k( 237) = ( 0.5000000 0.4193548 0.5806452), wk = 0.0034247 k( 238) = ( 0.5000000 0.4274193 0.5725807), wk = 0.0034247 k( 239) = ( 0.5000000 0.4354839 0.5645161), wk = 0.0034247 k( 240) = ( 0.5000000 0.4435484 0.5564516), wk = 0.0034247 k( 241) = ( 0.5000000 0.4516129 0.5483871), wk = 0.0034247 k( 242) = ( 0.5000000 0.4596774 0.5403226), wk = 0.0034247 k( 243) = ( 0.5000000 0.4677419 0.5322581), wk = 0.0034247 k( 244) = ( 0.5000000 0.4758064 0.5241936), wk = 0.0034247 k( 245) = ( 0.5000000 0.4838710 0.5161290), wk = 0.0034247 k( 246) = ( 0.5000000 0.4919355 0.5080645), wk = 0.0034247 k( 247) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 248) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034247 k( 249) = ( 0.4953704 0.4953704 0.5092593), wk = 0.0034247 k( 250) = ( 0.4907407 0.4907407 0.5185185), wk = 0.0034247 k( 251) = ( 0.4861111 0.4861111 0.5277778), wk = 0.0034247 k( 252) = ( 0.4814815 0.4814815 0.5370370), wk = 0.0034247 k( 253) = ( 0.4768519 0.4768519 0.5462963), wk = 0.0034247 k( 254) = ( 0.4722222 0.4722222 0.5555556), wk = 0.0034247 k( 255) = ( 0.4675926 0.4675926 0.5648148), wk = 0.0034247 k( 256) = ( 0.4629630 0.4629630 0.5740741), wk = 0.0034247 k( 257) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0034247 k( 258) = ( 0.4537037 0.4537037 0.5925926), wk = 0.0034247 k( 259) = ( 0.4490741 0.4490741 0.6018518), wk = 0.0034247 k( 260) = ( 0.4444444 0.4444444 0.6111111), wk = 0.0034247 k( 261) = ( 0.4398148 0.4398148 0.6203704), wk = 0.0034247 k( 262) = ( 0.4351852 0.4351852 0.6296296), wk = 0.0034247 k( 263) = ( 0.4305556 0.4305556 0.6388889), wk = 0.0034247 k( 264) = ( 0.4259259 0.4259259 0.6481482), wk = 0.0034247 k( 265) = ( 0.4212963 0.4212963 0.6574074), wk = 0.0034247 k( 266) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0034247 k( 267) = ( 0.4120370 0.4120370 0.6759259), wk = 0.0034247 k( 268) = ( 0.4074074 0.4074074 0.6851852), wk = 0.0034247 k( 269) = ( 0.4027778 0.4027778 0.6944444), wk = 0.0034247 k( 270) = ( 0.3981481 0.3981481 0.7037037), wk = 0.0034247 k( 271) = ( 0.3935185 0.3935185 0.7129630), wk = 0.0034247 k( 272) = ( 0.3888889 0.3888889 0.7222222), wk = 0.0034247 k( 273) = ( 0.3842593 0.3842593 0.7314815), wk = 0.0034247 k( 274) = ( 0.3796296 0.3796296 0.7407407), wk = 0.0034247 k( 275) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0034247 k( 276) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0034247 k( 277) = ( 0.6171875 0.2343750 0.6171875), wk = 0.0034247 k( 278) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0034247 k( 279) = ( 0.6015625 0.2031250 0.6015625), wk = 0.0034247 k( 280) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0034247 k( 281) = ( 0.5859375 0.1718750 0.5859375), wk = 0.0034247 k( 282) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0034247 k( 283) = ( 0.5703125 0.1406250 0.5703125), wk = 0.0034247 k( 284) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0034247 k( 285) = ( 0.5546875 0.1093750 0.5546875), wk = 0.0034247 k( 286) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0034247 k( 287) = ( 0.5390625 0.0781250 0.5390625), wk = 0.0034247 k( 288) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0034247 k( 289) = ( 0.5234375 0.0468750 0.5234375), wk = 0.0034247 k( 290) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0034247 k( 291) = ( 0.5078125 0.0156250 0.5078125), wk = 0.0034247 k( 292) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0034247 Dense grid: 37917 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27989 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 196, 32) NL pseudopotentials 0.15 Mb ( 98, 103) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1053) G-vector shells 0.00 Mb ( 308) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 196, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 103, 2, 32) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaCl2.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.4 secs Computing kpt #: 2 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3.3 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.0 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 4.7 secs Computing kpt #: 7 total cpu time spent up to now is 5.1 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 6.0 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.7 secs Computing kpt #: 13 total cpu time spent up to now is 7.0 secs Computing kpt #: 14 total cpu time spent up to now is 7.3 secs Computing kpt #: 15 total cpu time spent up to now is 7.6 secs Computing kpt #: 16 total cpu time spent up to now is 7.9 secs Computing kpt #: 17 total cpu time spent up to now is 8.2 secs Computing kpt #: 18 total cpu time spent up to now is 8.5 secs Computing kpt #: 19 total cpu time spent up to now is 8.8 secs Computing kpt #: 20 total cpu time spent up to now is 9.1 secs Computing kpt #: 21 total cpu time spent up to now is 9.4 secs Computing kpt #: 22 total cpu time spent up to now is 9.7 secs Computing kpt #: 23 total cpu time spent up to now is 10.0 secs Computing kpt #: 24 total cpu time spent up to now is 10.3 secs Computing kpt #: 25 total cpu time spent up to now is 10.6 secs Computing kpt #: 26 total cpu time spent up to now is 10.8 secs Computing kpt #: 27 total cpu time spent up to now is 11.1 secs Computing kpt #: 28 total cpu time spent up to now is 11.4 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 11.9 secs Computing kpt #: 31 total cpu time spent up to now is 12.2 secs Computing kpt #: 32 total cpu time spent up to now is 12.5 secs Computing kpt #: 33 total cpu time spent up to now is 12.7 secs Computing kpt #: 34 total cpu time spent up to now is 13.0 secs Computing kpt #: 35 total cpu time spent up to now is 13.3 secs Computing kpt #: 36 total cpu time spent up to now is 13.5 secs Computing kpt #: 37 total cpu time spent up to now is 13.8 secs Computing kpt #: 38 total cpu time spent up to now is 14.2 secs Computing kpt #: 39 total cpu time spent up to now is 14.5 secs Computing kpt #: 40 total cpu time spent up to now is 14.8 secs Computing kpt #: 41 total cpu time spent up to now is 15.0 secs Computing kpt #: 42 total cpu time spent up to now is 15.3 secs Computing kpt #: 43 total cpu time spent up to now is 15.6 secs Computing kpt #: 44 total cpu time spent up to now is 15.8 secs Computing kpt #: 45 total cpu time spent up to now is 16.1 secs Computing kpt #: 46 total cpu time spent up to now is 16.3 secs Computing kpt #: 47 total cpu time spent up to now is 16.6 secs Computing kpt #: 48 total cpu time spent up to now is 16.9 secs Computing kpt #: 49 total cpu time spent up to now is 17.2 secs Computing kpt #: 50 total cpu time spent up to now is 17.4 secs Computing kpt #: 51 total cpu time spent up to now is 17.7 secs Computing kpt #: 52 total cpu time spent up to now is 18.0 secs Computing kpt #: 53 total cpu time spent up to now is 18.3 secs Computing kpt #: 54 total cpu time spent up to now is 18.5 secs Computing kpt #: 55 total cpu time spent up to now is 18.8 secs Computing kpt #: 56 total cpu time spent up to now is 19.1 secs Computing kpt #: 57 total cpu time spent up to now is 19.3 secs Computing kpt #: 58 total cpu time spent up to now is 19.6 secs Computing kpt #: 59 total cpu time spent up to now is 19.9 secs Computing kpt #: 60 total cpu time spent up to now is 20.2 secs Computing kpt #: 61 total cpu time spent up to now is 20.4 secs Computing kpt #: 62 total cpu time spent up to now is 20.7 secs Computing kpt #: 63 total cpu time spent up to now is 21.0 secs Computing kpt #: 64 total cpu time spent up to now is 21.2 secs Computing kpt #: 65 total cpu time spent up to now is 21.5 secs Computing kpt #: 66 total cpu time spent up to now is 21.7 secs Computing kpt #: 67 total cpu time spent up to now is 22.0 secs Computing kpt #: 68 total cpu time spent up to now is 22.3 secs Computing kpt #: 69 total cpu time spent up to now is 22.5 secs Computing kpt #: 70 total cpu time spent up to now is 22.8 secs Computing kpt #: 71 total cpu time spent up to now is 23.1 secs Computing kpt #: 72 total cpu time spent up to now is 23.3 secs Computing kpt #: 73 total cpu time spent up to now is 23.6 secs Computing kpt #: 74 total cpu time spent up to now is 23.8 secs Computing kpt #: 75 total cpu time spent up to now is 24.1 secs Computing kpt #: 76 total cpu time spent up to now is 24.4 secs Computing kpt #: 77 total cpu time spent up to now is 24.6 secs Computing kpt #: 78 total cpu time spent up to now is 24.9 secs Computing kpt #: 79 total cpu time spent up to now is 25.2 secs Computing kpt #: 80 total cpu time spent up to now is 25.5 secs Computing kpt #: 81 total cpu time spent up to now is 25.7 secs Computing kpt #: 82 total cpu time spent up to now is 26.0 secs Computing kpt #: 83 total cpu time spent up to now is 26.3 secs Computing kpt #: 84 total cpu time spent up to now is 26.5 secs Computing kpt #: 85 total cpu time spent up to now is 26.8 secs Computing kpt #: 86 total cpu time spent up to now is 27.1 secs Computing kpt #: 87 total cpu time spent up to now is 27.4 secs Computing kpt #: 88 total cpu time spent up to now is 27.6 secs Computing kpt #: 89 total cpu time spent up to now is 27.9 secs Computing kpt #: 90 total cpu time spent up to now is 28.2 secs Computing kpt #: 91 total cpu time spent up to now is 28.4 secs Computing kpt #: 92 total cpu time spent up to now is 28.7 secs Computing kpt #: 93 total cpu time spent up to now is 29.0 secs Computing kpt #: 94 total cpu time spent up to now is 29.2 secs Computing kpt #: 95 total cpu time spent up to now is 29.5 secs Computing kpt #: 96 total cpu time spent up to now is 29.8 secs Computing kpt #: 97 total cpu time spent up to now is 30.0 secs Computing kpt #: 98 total cpu time spent up to now is 30.3 secs Computing kpt #: 99 total cpu time spent up to now is 30.5 secs Computing kpt #: 100 total cpu time spent up to now is 30.8 secs Computing kpt #: 101 total cpu time spent up to now is 31.0 secs Computing kpt #: 102 total cpu time spent up to now is 31.2 secs Computing kpt #: 103 total cpu time spent up to now is 31.5 secs Computing kpt #: 104 total cpu time spent up to now is 31.7 secs Computing kpt #: 105 total cpu time spent up to now is 32.0 secs Computing kpt #: 106 total cpu time spent up to now is 32.2 secs Computing kpt #: 107 total cpu time spent up to now is 32.5 secs Computing kpt #: 108 total cpu time spent up to now is 32.7 secs Computing kpt #: 109 total cpu time spent up to now is 33.0 secs Computing kpt #: 110 total cpu time spent up to now is 33.2 secs Computing kpt #: 111 total cpu time spent up to now is 33.5 secs Computing kpt #: 112 total cpu time spent up to now is 33.8 secs Computing kpt #: 113 total cpu time spent up to now is 34.0 secs Computing kpt #: 114 total cpu time spent up to now is 34.4 secs Computing kpt #: 115 total cpu time spent up to now is 34.7 secs Computing kpt #: 116 total cpu time spent up to now is 35.0 secs Computing kpt #: 117 total cpu time spent up to now is 35.3 secs Computing kpt #: 118 total cpu time spent up to now is 35.7 secs Computing kpt #: 119 total cpu time spent up to now is 36.0 secs Computing kpt #: 120 total cpu time spent up to now is 36.3 secs Computing kpt #: 121 total cpu time spent up to now is 36.6 secs Computing kpt #: 122 total cpu time spent up to now is 37.0 secs Computing kpt #: 123 total cpu time spent up to now is 37.3 secs Computing kpt #: 124 total cpu time spent up to now is 37.6 secs Computing kpt #: 125 total cpu time spent up to now is 38.0 secs Computing kpt #: 126 total cpu time spent up to now is 38.4 secs Computing kpt #: 127 total cpu time spent up to now is 38.8 secs Computing kpt #: 128 total cpu time spent up to now is 39.3 secs Computing kpt #: 129 total cpu time spent up to now is 39.6 secs Computing kpt #: 130 total cpu time spent up to now is 40.4 secs Computing kpt #: 131 total cpu time spent up to now is 40.7 secs Computing kpt #: 132 total cpu time spent up to now is 41.0 secs Computing kpt #: 133 total cpu time spent up to now is 41.7 secs Computing kpt #: 134 total cpu time spent up to now is 42.1 secs Computing kpt #: 135 total cpu time spent up to now is 42.6 secs Computing kpt #: 136 total cpu time spent up to now is 42.9 secs Computing kpt #: 137 total cpu time spent up to now is 43.3 secs Computing kpt #: 138 total cpu time spent up to now is 43.7 secs Computing kpt #: 139 total cpu time spent up to now is 44.0 secs Computing kpt #: 140 total cpu time spent up to now is 44.3 secs Computing kpt #: 141 total cpu time spent up to now is 44.6 secs Computing kpt #: 142 total cpu time spent up to now is 44.9 secs Computing kpt #: 143 total cpu time spent up to now is 45.1 secs Computing kpt #: 144 total cpu time spent up to now is 45.4 secs Computing kpt #: 145 total cpu time spent up to now is 45.6 secs Computing kpt #: 146 total cpu time spent up to now is 45.9 secs Computing kpt #: 147 total cpu time spent up to now is 46.1 secs Computing kpt #: 148 total cpu time spent up to now is 46.4 secs Computing kpt #: 149 total cpu time spent up to now is 46.6 secs Computing kpt #: 150 total cpu time spent up to now is 46.9 secs Computing kpt #: 151 total cpu time spent up to now is 47.1 secs Computing kpt #: 152 total cpu time spent up to now is 47.4 secs Computing kpt #: 153 total cpu time spent up to now is 47.6 secs Computing kpt #: 154 total cpu time spent up to now is 47.8 secs Computing kpt #: 155 total cpu time spent up to now is 48.1 secs Computing kpt #: 156 total cpu time spent up to now is 48.3 secs Computing kpt #: 157 total cpu time spent up to now is 48.6 secs Computing kpt #: 158 total cpu time spent up to now is 48.9 secs Computing kpt #: 159 total cpu time spent up to now is 49.2 secs Computing kpt #: 160 total cpu time spent up to now is 49.5 secs Computing kpt #: 161 total cpu time spent up to now is 49.7 secs Computing kpt #: 162 total cpu time spent up to now is 50.0 secs Computing kpt #: 163 total cpu time spent up to now is 50.3 secs Computing kpt #: 164 total cpu time spent up to now is 50.5 secs Computing kpt #: 165 total cpu time spent up to now is 50.8 secs Computing kpt #: 166 total cpu time spent up to now is 51.0 secs Computing kpt #: 167 total cpu time spent up to now is 51.3 secs Computing kpt #: 168 total cpu time spent up to now is 51.6 secs Computing kpt #: 169 total cpu time spent up to now is 51.8 secs Computing kpt #: 170 total cpu time spent up to now is 52.1 secs Computing kpt #: 171 total cpu time spent up to now is 52.3 secs Computing kpt #: 172 total cpu time spent up to now is 52.6 secs Computing kpt #: 173 total cpu time spent up to now is 52.9 secs Computing kpt #: 174 total cpu time spent up to now is 53.1 secs Computing kpt #: 175 total cpu time spent up to now is 53.4 secs Computing kpt #: 176 total cpu time spent up to now is 53.7 secs Computing kpt #: 177 total cpu time spent up to now is 53.9 secs Computing kpt #: 178 total cpu time spent up to now is 54.2 secs Computing kpt #: 179 total cpu time spent up to now is 54.5 secs Computing kpt #: 180 total cpu time spent up to now is 54.7 secs Computing kpt #: 181 total cpu time spent up to now is 55.0 secs Computing kpt #: 182 total cpu time spent up to now is 55.3 secs Computing kpt #: 183 total cpu time spent up to now is 55.5 secs Computing kpt #: 184 total cpu time spent up to now is 55.8 secs Computing kpt #: 185 total cpu time spent up to now is 56.1 secs Computing kpt #: 186 total cpu time spent up to now is 56.3 secs Computing kpt #: 187 total cpu time spent up to now is 56.6 secs Computing kpt #: 188 total cpu time spent up to now is 56.9 secs Computing kpt #: 189 total cpu time spent up to now is 57.1 secs Computing kpt #: 190 total cpu time spent up to now is 57.4 secs Computing kpt #: 191 total cpu time spent up to now is 57.7 secs Computing kpt #: 192 total cpu time spent up to now is 57.9 secs Computing kpt #: 193 total cpu time spent up to now is 58.2 secs Computing kpt #: 194 total cpu time spent up to now is 58.5 secs Computing kpt #: 195 total cpu time spent up to now is 58.7 secs Computing kpt #: 196 total cpu time spent up to now is 59.0 secs Computing kpt #: 197 total cpu time spent up to now is 59.3 secs Computing kpt #: 198 total cpu time spent up to now is 59.5 secs Computing kpt #: 199 total cpu time spent up to now is 59.8 secs Computing kpt #: 200 total cpu time spent up to now is 60.1 secs Computing kpt #: 201 total cpu time spent up to now is 60.4 secs Computing kpt #: 202 total cpu time spent up to now is 60.6 secs Computing kpt #: 203 total cpu time spent up to now is 60.9 secs Computing kpt #: 204 total cpu time spent up to now is 61.2 secs Computing kpt #: 205 total cpu time spent up to now is 61.4 secs Computing kpt #: 206 total cpu time spent up to now is 61.7 secs Computing kpt #: 207 total cpu time spent up to now is 62.0 secs Computing kpt #: 208 total cpu time spent up to now is 62.2 secs Computing kpt #: 209 total cpu time spent up to now is 62.5 secs Computing kpt #: 210 total cpu time spent up to now is 62.8 secs Computing kpt #: 211 total cpu time spent up to now is 63.0 secs Computing kpt #: 212 total cpu time spent up to now is 63.3 secs Computing kpt #: 213 total cpu time spent up to now is 63.6 secs Computing kpt #: 214 total cpu time spent up to now is 63.8 secs Computing kpt #: 215 total cpu time spent up to now is 64.1 secs Computing kpt #: 216 total cpu time spent up to now is 64.3 secs Computing kpt #: 217 total cpu time spent up to now is 64.6 secs Computing kpt #: 218 total cpu time spent up to now is 64.9 secs Computing kpt #: 219 total cpu time spent up to now is 65.1 secs Computing kpt #: 220 total cpu time spent up to now is 65.4 secs Computing kpt #: 221 total cpu time spent up to now is 65.7 secs Computing kpt #: 222 total cpu time spent up to now is 65.9 secs Computing kpt #: 223 total cpu time spent up to now is 66.2 secs Computing kpt #: 224 total cpu time spent up to now is 66.5 secs Computing kpt #: 225 total cpu time spent up to now is 66.7 secs Computing kpt #: 226 total cpu time spent up to now is 67.0 secs Computing kpt #: 227 total cpu time spent up to now is 67.3 secs Computing kpt #: 228 total cpu time spent up to now is 67.5 secs Computing kpt #: 229 total cpu time spent up to now is 67.8 secs Computing kpt #: 230 total cpu time spent up to now is 68.1 secs Computing kpt #: 231 total cpu time spent up to now is 68.3 secs Computing kpt #: 232 total cpu time spent up to now is 68.6 secs Computing kpt #: 233 total cpu time spent up to now is 68.9 secs Computing kpt #: 234 total cpu time spent up to now is 69.1 secs Computing kpt #: 235 total cpu time spent up to now is 69.4 secs Computing kpt #: 236 total cpu time spent up to now is 69.7 secs Computing kpt #: 237 total cpu time spent up to now is 69.9 secs Computing kpt #: 238 total cpu time spent up to now is 70.2 secs Computing kpt #: 239 total cpu time spent up to now is 70.5 secs Computing kpt #: 240 total cpu time spent up to now is 70.7 secs Computing kpt #: 241 total cpu time spent up to now is 71.0 secs Computing kpt #: 242 total cpu time spent up to now is 71.3 secs Computing kpt #: 243 total cpu time spent up to now is 71.5 secs Computing kpt #: 244 total cpu time spent up to now is 71.8 secs Computing kpt #: 245 total cpu time spent up to now is 72.1 secs Computing kpt #: 246 total cpu time spent up to now is 72.3 secs Computing kpt #: 247 total cpu time spent up to now is 72.6 secs Computing kpt #: 248 total cpu time spent up to now is 72.8 secs Computing kpt #: 249 total cpu time spent up to now is 73.1 secs Computing kpt #: 250 total cpu time spent up to now is 73.4 secs Computing kpt #: 251 total cpu time spent up to now is 73.6 secs Computing kpt #: 252 total cpu time spent up to now is 73.9 secs Computing kpt #: 253 total cpu time spent up to now is 74.2 secs Computing kpt #: 254 total cpu time spent up to now is 74.4 secs Computing kpt #: 255 total cpu time spent up to now is 74.7 secs Computing kpt #: 256 total cpu time spent up to now is 75.0 secs Computing kpt #: 257 total cpu time spent up to now is 75.2 secs Computing kpt #: 258 total cpu time spent up to now is 75.5 secs Computing kpt #: 259 total cpu time spent up to now is 75.8 secs Computing kpt #: 260 total cpu time spent up to now is 76.0 secs Computing kpt #: 261 total cpu time spent up to now is 76.3 secs Computing kpt #: 262 total cpu time spent up to now is 76.6 secs Computing kpt #: 263 total cpu time spent up to now is 76.8 secs Computing kpt #: 264 total cpu time spent up to now is 77.1 secs Computing kpt #: 265 total cpu time spent up to now is 77.4 secs Computing kpt #: 266 total cpu time spent up to now is 77.6 secs Computing kpt #: 267 total cpu time spent up to now is 77.9 secs Computing kpt #: 268 total cpu time spent up to now is 78.2 secs Computing kpt #: 269 total cpu time spent up to now is 78.4 secs Computing kpt #: 270 total cpu time spent up to now is 78.7 secs Computing kpt #: 271 total cpu time spent up to now is 79.0 secs Computing kpt #: 272 total cpu time spent up to now is 79.2 secs Computing kpt #: 273 total cpu time spent up to now is 79.5 secs Computing kpt #: 274 total cpu time spent up to now is 79.8 secs Computing kpt #: 275 total cpu time spent up to now is 80.1 secs Computing kpt #: 276 total cpu time spent up to now is 80.3 secs Computing kpt #: 277 total cpu time spent up to now is 80.6 secs Computing kpt #: 278 total cpu time spent up to now is 80.9 secs Computing kpt #: 279 total cpu time spent up to now is 81.1 secs Computing kpt #: 280 total cpu time spent up to now is 81.4 secs Computing kpt #: 281 total cpu time spent up to now is 81.7 secs Computing kpt #: 282 total cpu time spent up to now is 82.0 secs Computing kpt #: 283 total cpu time spent up to now is 82.2 secs Computing kpt #: 284 total cpu time spent up to now is 82.5 secs Computing kpt #: 285 total cpu time spent up to now is 82.8 secs Computing kpt #: 286 total cpu time spent up to now is 83.1 secs Computing kpt #: 287 total cpu time spent up to now is 83.3 secs Computing kpt #: 288 total cpu time spent up to now is 83.6 secs Computing kpt #: 289 total cpu time spent up to now is 83.9 secs Computing kpt #: 290 total cpu time spent up to now is 84.2 secs Computing kpt #: 291 total cpu time spent up to now is 84.5 secs Computing kpt #: 292 total cpu time spent up to now is 84.7 secs ethr = 4.17E-08, avg # of iterations = 20.7 total cpu time spent up to now is 84.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -22.2784 -22.2784 -10.0420 -10.0420 -9.5343 -9.5343 -8.8829 -8.8829 -6.8568 -6.8568 -6.8568 -6.8568 0.9292 0.9292 1.0173 1.0173 1.0173 1.0173 2.4570 2.4570 2.6271 2.6271 2.6271 2.6271 8.2632 8.2632 8.6609 8.6609 8.6609 8.6609 11.7179 11.7179 k = 0.0116-0.0067 0.0095 ( 3503 PWs) bands (ev): -22.2784 -22.2784 -10.0424 -10.0424 -9.5345 -9.5345 -8.8825 -8.8825 -6.8570 -6.8570 -6.8565 -6.8565 0.9302 0.9302 1.0178 1.0178 1.0187 1.0187 2.4560 2.4560 2.6248 2.6248 2.6272 2.6272 8.2669 8.2669 8.6620 8.6620 8.6622 8.6622 11.7074 11.7075 k = 0.0233-0.0134 0.0190 ( 3503 PWs) bands (ev): -22.2783 -22.2783 -10.0437 -10.0437 -9.5354 -9.5354 -8.8815 -8.8815 -6.8574 -6.8574 -6.8554 -6.8554 0.9331 0.9331 1.0192 1.0192 1.0231 1.0231 2.4527 2.4527 2.6181 2.6181 2.6274 2.6274 8.2782 8.2782 8.6655 8.6655 8.6664 8.6664 11.6779 11.6780 k = 0.0349-0.0201 0.0285 ( 3503 PWs) bands (ev): -22.2782 -22.2782 -10.0458 -10.0458 -9.5369 -9.5369 -8.8798 -8.8798 -6.8582 -6.8582 -6.8536 -6.8536 0.9378 0.9378 1.0216 1.0216 1.0305 1.0305 2.4464 2.4464 2.6079 2.6079 2.6279 2.6279 8.2968 8.2968 8.6713 8.6713 8.6732 8.6732 11.6355 11.6355 k = 0.0465-0.0269 0.0380 ( 3503 PWs) bands (ev): -22.2780 -22.2780 -10.0488 -10.0488 -9.5389 -9.5389 -8.8774 -8.8774 -6.8592 -6.8592 -6.8510 -6.8510 0.9442 0.9442 1.0249 1.0249 1.0411 1.0411 2.4363 2.4363 2.5952 2.5952 2.6285 2.6285 8.3223 8.3223 8.6794 8.6794 8.6826 8.6826 11.5849 11.5849 k = 0.0581-0.0336 0.0475 ( 3515 PWs) bands (ev): -22.2779 -22.2779 -10.0526 -10.0526 -9.5414 -9.5414 -8.8745 -8.8745 -6.8605 -6.8605 -6.8478 -6.8478 0.9519 0.9519 1.0292 1.0292 1.0551 1.0551 2.4210 2.4210 2.5817 2.5817 2.6293 2.6293 8.3544 8.3544 8.6898 8.6898 8.6946 8.6946 11.5298 11.5298 k = 0.0698-0.0403 0.0570 ( 3527 PWs) bands (ev): -22.2776 -22.2776 -10.0571 -10.0571 -9.5446 -9.5446 -8.8709 -8.8709 -6.8620 -6.8620 -6.8438 -6.8438 0.9608 0.9608 1.0344 1.0344 1.0726 1.0726 2.3989 2.3989 2.5693 2.5693 2.6301 2.6301 8.3924 8.3924 8.7025 8.7025 8.7089 8.7089 11.4724 11.4724 k = 0.0814-0.0470 0.0665 ( 3535 PWs) bands (ev): -22.2774 -22.2774 -10.0623 -10.0623 -9.5482 -9.5482 -8.8668 -8.8668 -6.8639 -6.8639 -6.8392 -6.8392 0.9706 0.9706 1.0405 1.0405 1.0939 1.0939 2.3694 2.3694 2.5590 2.5590 2.6310 2.6310 8.4356 8.4356 8.7175 8.7175 8.7256 8.7256 11.4141 11.4141 k = 0.0930-0.0537 0.0760 ( 3535 PWs) bands (ev): -22.2771 -22.2771 -10.0682 -10.0682 -9.5523 -9.5523 -8.8622 -8.8622 -6.8660 -6.8660 -6.8338 -6.8338 0.9814 0.9814 1.0476 1.0476 1.1188 1.1188 2.3324 2.3324 2.5512 2.5512 2.6319 2.6319 8.4831 8.4831 8.7347 8.7347 8.7447 8.7447 11.3558 11.3558 k = 0.1047-0.0604 0.0854 ( 3535 PWs) bands (ev): -22.2767 -22.2767 -10.0747 -10.0747 -9.5569 -9.5569 -8.8572 -8.8572 -6.8683 -6.8683 -6.8278 -6.8278 0.9930 0.9930 1.0556 1.0556 1.1473 1.1473 2.2889 2.2889 2.5456 2.5456 2.6328 2.6328 8.5336 8.5336 8.7542 8.7542 8.7666 8.7666 11.2981 11.2981 k = 0.1163-0.0671 0.0949 ( 3535 PWs) bands (ev): -22.2764 -22.2764 -10.0817 -10.0817 -9.5619 -9.5619 -8.8517 -8.8517 -6.8708 -6.8708 -6.8212 -6.8212 1.0054 1.0054 1.0646 1.0646 1.1794 1.1794 2.2397 2.2397 2.5416 2.5416 2.6336 2.6336 8.5852 8.5852 8.7759 8.7759 8.7920 8.7920 11.2414 11.2414 k = 0.1279-0.0738 0.1044 ( 3539 PWs) bands (ev): -22.2760 -22.2760 -10.0893 -10.0893 -9.5674 -9.5674 -8.8460 -8.8460 -6.8736 -6.8736 -6.8140 -6.8140 1.0186 1.0186 1.0744 1.0744 1.2149 1.2149 2.1858 2.1858 2.5387 2.5387 2.6342 2.6342 8.6352 8.6352 8.7998 8.7998 8.8229 8.8229 11.1861 11.1861 k = 0.1395-0.0806 0.1139 ( 3539 PWs) bands (ev): -22.2756 -22.2756 -10.0973 -10.0973 -9.5732 -9.5732 -8.8399 -8.8399 -6.8766 -6.8766 -6.8061 -6.8061 1.0327 1.0327 1.0851 1.0851 1.2536 1.2536 2.1281 2.1281 2.5366 2.5366 2.6346 2.6346 8.6797 8.6797 8.8259 8.8259 8.8618 8.8618 11.1324 11.1324 k = 0.1512-0.0873 0.1234 ( 3543 PWs) bands (ev): -22.2751 -22.2751 -10.1057 -10.1057 -9.5794 -9.5794 -8.8336 -8.8336 -6.8797 -6.8797 -6.7977 -6.7977 1.0477 1.0477 1.0967 1.0967 1.2955 1.2955 2.0674 2.0674 2.5348 2.5348 2.6347 2.6347 8.7156 8.7156 8.8541 8.8541 8.9110 8.9110 11.0805 11.0805 k = 0.1628-0.0940 0.1329 ( 3543 PWs) bands (ev): -22.2746 -22.2746 -10.1144 -10.1144 -9.5859 -9.5859 -8.8272 -8.8272 -6.8831 -6.8831 -6.7887 -6.7887 1.0635 1.0635 1.1092 1.1092 1.3403 1.3403 2.0042 2.0042 2.5332 2.5332 2.6345 2.6345 8.7420 8.7420 8.8844 8.8844 8.9706 8.9706 11.0305 11.0305 k = 0.1744-0.1007 0.1424 ( 3539 PWs) bands (ev): -22.2741 -22.2741 -10.1233 -10.1233 -9.5926 -9.5926 -8.8206 -8.8206 -6.8865 -6.8865 -6.7793 -6.7793 1.0802 1.0802 1.1225 1.1225 1.3879 1.3879 1.9392 1.9392 2.5316 2.5316 2.6338 2.6338 8.7599 8.7599 8.9168 8.9168 9.0388 9.0388 10.9826 10.9826 k = 0.1860-0.1074 0.1519 ( 3531 PWs) bands (ev): -22.2736 -22.2736 -10.1325 -10.1325 -9.5996 -9.5996 -8.8140 -8.8140 -6.8901 -6.8901 -6.7693 -6.7693 1.0977 1.0977 1.1366 1.1366 1.4380 1.4380 1.8728 1.8728 2.5298 2.5298 2.6327 2.6327 8.7708 8.7708 8.9512 8.9512 9.1134 9.1134 10.9368 10.9368 k = 0.1977-0.1141 0.1614 ( 3531 PWs) bands (ev): -22.2731 -22.2731 -10.1418 -10.1418 -9.6068 -9.6068 -8.8073 -8.8073 -6.8938 -6.8938 -6.7590 -6.7590 1.1160 1.1160 1.1516 1.1516 1.4905 1.4905 1.8056 1.8056 2.5276 2.5276 2.6310 2.6310 8.7759 8.7759 8.9875 8.9875 9.1928 9.1928 10.8934 10.8934 k = 0.2093-0.1208 0.1709 ( 3523 PWs) bands (ev): -22.2725 -22.2725 -10.1511 -10.1511 -9.6142 -9.6142 -8.8007 -8.8007 -6.8976 -6.8976 -6.7483 -6.7483 1.1352 1.1352 1.1672 1.1672 1.5452 1.5452 1.7380 1.7380 2.5252 2.5252 2.6288 2.6288 8.7757 8.7757 9.0258 9.0258 9.2762 9.2762 10.8522 10.8522 k = 0.2209-0.1276 0.1804 ( 3527 PWs) bands (ev): -22.2720 -22.2720 -10.1605 -10.1605 -9.6216 -9.6216 -8.7942 -8.7942 -6.9015 -6.9015 -6.7372 -6.7372 1.1550 1.1550 1.1836 1.1836 1.6019 1.6019 1.6704 1.6704 2.5222 2.5222 2.6258 2.6258 8.7707 8.7707 9.0659 9.0659 9.3629 9.3629 10.8135 10.8135 k = 0.2326-0.1343 0.1899 ( 3527 PWs) bands (ev): -22.2714 -22.2714 -10.1699 -10.1699 -9.6292 -9.6292 -8.7877 -8.7877 -6.9054 -6.9054 -6.7259 -6.7259 1.1756 1.1756 1.2006 1.2006 1.6031 1.6031 1.6603 1.6603 2.5187 2.5187 2.6222 2.6222 8.7613 8.7613 9.1077 9.1077 9.4528 9.4528 10.7772 10.7772 k = 0.2442-0.1410 0.1994 ( 3527 PWs) bands (ev): -22.2709 -22.2709 -10.1792 -10.1792 -9.6368 -9.6368 -8.7814 -8.7814 -6.9093 -6.9093 -6.7144 -6.7144 1.1969 1.1969 1.2183 1.2183 1.5365 1.5365 1.7202 1.7202 2.5146 2.5146 2.6179 2.6179 8.7479 8.7479 9.1512 9.1512 9.5454 9.5454 10.7433 10.7433 k = 0.2558-0.1477 0.2089 ( 3519 PWs) bands (ev): -22.2703 -22.2703 -10.1884 -10.1884 -9.6443 -9.6443 -8.7753 -8.7753 -6.9132 -6.9132 -6.7027 -6.7027 1.2187 1.2187 1.2365 1.2365 1.4709 1.4709 1.7813 1.7813 2.5099 2.5099 2.6128 2.6128 8.7309 8.7309 9.1962 9.1962 9.6408 9.6408 10.7037 10.7037 k = 0.2674-0.1544 0.2184 ( 3527 PWs) bands (ev): -22.2697 -22.2697 -10.1975 -10.1975 -9.6518 -9.6518 -8.7693 -8.7693 -6.9171 -6.9171 -6.6909 -6.6909 1.2411 1.2411 1.2551 1.2551 1.4067 1.4067 1.8433 1.8433 2.5045 2.5045 2.6069 2.6069 8.7108 8.7108 9.2426 9.2426 9.7387 9.7387 10.6208 10.6208 k = 0.2791-0.1611 0.2279 ( 3527 PWs) bands (ev): -22.2692 -22.2692 -10.2063 -10.2063 -9.6593 -9.6593 -8.7636 -8.7636 -6.9210 -6.9210 -6.6791 -6.6791 1.2639 1.2639 1.2738 1.2738 1.3444 1.3444 1.9060 1.9060 2.4985 2.4985 2.6002 2.6002 8.6882 8.6882 9.2903 9.2903 9.8391 9.8391 10.5340 10.5340 k = 0.2907-0.1678 0.2374 ( 3527 PWs) bands (ev): -22.2686 -22.2686 -10.2149 -10.2149 -9.6666 -9.6666 -8.7581 -8.7581 -6.9248 -6.9248 -6.6673 -6.6673 1.2784 1.2784 1.2872 1.2872 1.2983 1.2983 1.9691 1.9691 2.4918 2.4918 2.5928 2.5928 8.6634 8.6634 9.3391 9.3391 9.9419 9.9419 10.4454 10.4454 k = 0.3023-0.1745 0.2468 ( 3519 PWs) bands (ev): -22.2680 -22.2680 -10.2233 -10.2233 -9.6737 -9.6737 -8.7529 -8.7529 -6.9286 -6.9286 -6.6556 -6.6556 1.2228 1.2228 1.3106 1.3106 1.3148 1.3148 2.0321 2.0321 2.4844 2.4844 2.5846 2.5846 8.6371 8.6371 9.3888 9.3888 10.0469 10.0469 10.3562 10.3562 k = 0.3140-0.1813 0.2563 ( 3527 PWs) bands (ev): -22.2675 -22.2675 -10.2313 -10.2313 -9.6806 -9.6806 -8.7479 -8.7479 -6.9322 -6.9322 -6.6441 -6.6441 1.1664 1.1664 1.3343 1.3343 1.3345 1.3345 2.0948 2.0948 2.4765 2.4765 2.5757 2.5757 8.6097 8.6097 9.4392 9.4392 10.1541 10.1541 10.2673 10.2673 k = 0.3256-0.1880 0.2658 ( 3523 PWs) bands (ev): -22.2670 -22.2670 -10.2390 -10.2390 -9.6874 -9.6874 -8.7433 -8.7433 -6.9357 -6.9357 -6.6328 -6.6328 1.1122 1.1122 1.3545 1.3545 1.3579 1.3579 2.1567 2.1567 2.4679 2.4679 2.5661 2.5661 8.5817 8.5817 9.4899 9.4899 10.1794 10.1794 10.2631 10.2631 k = 0.3372-0.1947 0.2753 ( 3519 PWs) bands (ev): -22.2665 -22.2665 -10.2463 -10.2463 -9.6938 -9.6938 -8.7389 -8.7389 -6.9391 -6.9391 -6.6219 -6.6219 1.0606 1.0606 1.3745 1.3745 1.3815 1.3815 2.2176 2.2176 2.4589 2.4589 2.5560 2.5560 8.5537 8.5537 9.5404 9.5404 10.0934 10.0934 10.3738 10.3738 k = 0.3488-0.2014 0.2848 ( 3523 PWs) bands (ev): -22.2660 -22.2660 -10.2532 -10.2532 -9.6999 -9.6999 -8.7348 -8.7348 -6.9424 -6.9424 -6.6113 -6.6113 1.0119 1.0119 1.3943 1.3943 1.4049 1.4049 2.2769 2.2769 2.4495 2.4495 2.5454 2.5454 8.5259 8.5259 9.5902 9.5902 10.0104 10.0104 10.4853 10.4853 k = 0.3605-0.2081 0.2943 ( 3503 PWs) bands (ev): -22.2656 -22.2656 -10.2597 -10.2597 -9.7057 -9.7057 -8.7310 -8.7310 -6.9454 -6.9454 -6.6012 -6.6012 0.9661 0.9661 1.4138 1.4138 1.4278 1.4278 2.3342 2.3342 2.4397 2.4397 2.5345 2.5345 8.4987 8.4987 9.6377 9.6377 9.9322 9.9322 10.5334 10.5334 k = 0.3721-0.2148 0.3038 ( 3495 PWs) bands (ev): -22.2651 -22.2651 -10.2657 -10.2657 -9.7112 -9.7112 -8.7275 -8.7275 -6.9483 -6.9483 -6.5916 -6.5916 0.9234 0.9234 1.4328 1.4328 1.4502 1.4502 2.3890 2.3890 2.4298 2.4298 2.5236 2.5236 8.4726 8.4726 9.6790 9.6790 9.8629 9.8629 10.5244 10.5244 k = 0.3837-0.2215 0.3133 ( 3503 PWs) bands (ev): -22.2648 -22.2648 -10.2713 -10.2713 -9.7163 -9.7163 -8.7243 -8.7243 -6.9510 -6.9510 -6.5826 -6.5826 0.8839 0.8839 1.4512 1.4512 1.4718 1.4718 2.4198 2.4198 2.4404 2.4404 2.5131 2.5131 8.4478 8.4478 9.6980 9.6980 9.8189 9.8189 10.5165 10.5165 k = 0.3953-0.2283 0.3228 ( 3495 PWs) bands (ev): -22.2644 -22.2644 -10.2764 -10.2764 -9.7209 -9.7209 -8.7214 -8.7214 -6.9535 -6.9535 -6.5742 -6.5742 0.8478 0.8478 1.4688 1.4688 1.4924 1.4924 2.4099 2.4099 2.4831 2.4831 2.5081 2.5081 8.4247 8.4247 9.6686 9.6686 9.8264 9.8264 10.5098 10.5098 k = 0.4070-0.2350 0.3323 ( 3495 PWs) bands (ev): -22.2641 -22.2641 -10.2810 -10.2810 -9.7251 -9.7251 -8.7189 -8.7189 -6.9557 -6.9557 -6.5666 -6.5666 0.8153 0.8153 1.4853 1.4853 1.5118 1.5118 2.4002 2.4002 2.4861 2.4861 2.5395 2.5395 8.4033 8.4033 9.6160 9.6160 9.8602 9.8602 10.5043 10.5043 k = 0.4186-0.2417 0.3418 ( 3495 PWs) bands (ev): -22.2638 -22.2638 -10.2851 -10.2851 -9.7289 -9.7289 -8.7166 -8.7166 -6.9578 -6.9578 -6.5597 -6.5597 0.7863 0.7863 1.5006 1.5006 1.5298 1.5298 2.3911 2.3911 2.4769 2.4769 2.5794 2.5794 8.3840 8.3840 9.5622 9.5622 9.8982 9.8982 10.4999 10.4999 k = 0.4302-0.2484 0.3513 ( 3503 PWs) bands (ev): -22.2635 -22.2635 -10.2887 -10.2887 -9.7322 -9.7322 -8.7147 -8.7147 -6.9595 -6.9595 -6.5536 -6.5536 0.7610 0.7610 1.5144 1.5144 1.5460 1.5460 2.3826 2.3826 2.4676 2.4676 2.6158 2.6158 8.3669 8.3669 9.5127 9.5127 9.9349 9.9349 10.4964 10.4964 k = 0.4419-0.2551 0.3608 ( 3511 PWs) bands (ev): -22.2633 -22.2633 -10.2918 -10.2918 -9.7351 -9.7351 -8.7130 -8.7130 -6.9610 -6.9610 -6.5484 -6.5484 0.7394 0.7394 1.5265 1.5265 1.5604 1.5604 2.3750 2.3750 2.4590 2.4590 2.6474 2.6474 8.3522 8.3522 9.4692 9.4692 9.9683 9.9683 10.4938 10.4938 k = 0.4535-0.2618 0.3703 ( 3515 PWs) bands (ev): -22.2631 -22.2631 -10.2943 -10.2943 -9.7374 -9.7374 -8.7117 -8.7117 -6.9623 -6.9623 -6.5440 -6.5440 0.7217 0.7217 1.5368 1.5368 1.5725 1.5725 2.3684 2.3684 2.4515 2.4515 2.6738 2.6738 8.3400 8.3400 9.4327 9.4327 9.9971 9.9971 10.4917 10.4917 k = 0.4651-0.2685 0.3798 ( 3503 PWs) bands (ev): -22.2629 -22.2629 -10.2962 -10.2962 -9.7392 -9.7392 -8.7106 -8.7106 -6.9632 -6.9632 -6.5406 -6.5406 0.7079 0.7079 1.5450 1.5450 1.5822 1.5822 2.3631 2.3631 2.4454 2.4454 2.6947 2.6947 8.3304 8.3304 9.4038 9.4038 10.0205 10.0205 10.4903 10.4903 k = 0.4767-0.2752 0.3893 ( 3503 PWs) bands (ev): -22.2628 -22.2628 -10.2976 -10.2976 -9.7405 -9.7405 -8.7099 -8.7099 -6.9639 -6.9639 -6.5382 -6.5382 0.6980 0.6980 1.5510 1.5510 1.5893 1.5893 2.3592 2.3592 2.4409 2.4409 2.7099 2.7099 8.3235 8.3235 9.3829 9.3829 10.0377 10.0377 10.4893 10.4893 k = 0.4884-0.2820 0.3988 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2985 -10.2985 -9.7413 -9.7413 -8.7094 -8.7094 -6.9644 -6.9644 -6.5367 -6.5367 0.6920 0.6920 1.5547 1.5547 1.5936 1.5936 2.3568 2.3568 2.4381 2.4381 2.7190 2.7190 8.3194 8.3194 9.3702 9.3702 10.0483 10.0483 10.4888 10.4888 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2988 -10.2988 -9.7416 -9.7416 -8.7093 -8.7093 -6.9645 -6.9645 -6.5362 -6.5362 0.6901 0.6901 1.5559 1.5559 1.5950 1.5950 2.3560 2.3560 2.4372 2.4372 2.7221 2.7221 8.3180 8.3180 9.3660 9.3660 10.0518 10.0518 10.4886 10.4886 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2988 -10.2988 -9.7416 -9.7416 -8.7093 -8.7093 -6.9645 -6.9645 -6.5362 -6.5362 0.6901 0.6901 1.5559 1.5559 1.5950 1.5950 2.3560 2.3560 2.4372 2.4372 2.7221 2.7221 8.3180 8.3180 9.3660 9.3660 10.0518 10.0518 10.4886 10.4886 k = 0.5000-0.2756 0.4175 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2982 -10.2982 -9.7425 -9.7425 -8.7089 -8.7089 -6.9641 -6.9641 -6.5366 -6.5366 0.6909 0.6909 1.5558 1.5558 1.5949 1.5949 2.3555 2.3555 2.4367 2.4367 2.7218 2.7218 8.3196 8.3196 9.3665 9.3665 10.0504 10.0504 10.4858 10.4858 k = 0.5000-0.2624 0.4268 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.2967 -10.2967 -9.7453 -9.7453 -8.7076 -8.7076 -6.9628 -6.9628 -6.5378 -6.5378 0.6935 0.6935 1.5552 1.5552 1.5948 1.5948 2.3539 2.3539 2.4352 2.4352 2.7209 2.7209 8.3245 8.3245 9.3680 9.3680 10.0460 10.0460 10.4763 10.4763 k = 0.5000-0.2493 0.4361 ( 3506 PWs) bands (ev): -22.2628 -22.2628 -10.2942 -10.2942 -9.7500 -9.7500 -8.7056 -8.7056 -6.9606 -6.9606 -6.5399 -6.5399 0.6977 0.6977 1.5533 1.5533 1.5956 1.5956 2.3511 2.3511 2.4332 2.4332 2.7193 2.7193 8.3326 8.3326 9.3705 9.3705 10.0387 10.0387 10.4575 10.4575 k = 0.5000-0.2362 0.4454 ( 3502 PWs) bands (ev): -22.2628 -22.2628 -10.2907 -10.2907 -9.7564 -9.7564 -8.7028 -8.7028 -6.9576 -6.9576 -6.5427 -6.5427 0.7037 0.7037 1.5491 1.5491 1.5983 1.5983 2.3466 2.3466 2.4309 2.4309 2.7172 2.7172 8.3438 8.3438 9.3740 9.3740 10.0285 10.0285 10.4288 10.4288 k = 0.5000-0.2231 0.4546 ( 3500 PWs) bands (ev): -22.2628 -22.2628 -10.2862 -10.2862 -9.7644 -9.7644 -8.6994 -8.6994 -6.9538 -6.9538 -6.5463 -6.5463 0.7112 0.7112 1.5422 1.5422 1.6034 1.6034 2.3400 2.3400 2.4288 2.4288 2.7145 2.7145 8.3581 8.3581 9.3785 9.3785 10.0154 10.0154 10.3918 10.3918 k = 0.5000-0.2099 0.4639 ( 3500 PWs) bands (ev): -22.2628 -22.2628 -10.2807 -10.2807 -9.7740 -9.7740 -8.6954 -8.6954 -6.9492 -6.9492 -6.5506 -6.5506 0.7203 0.7203 1.5325 1.5325 1.6110 1.6110 2.3310 2.3310 2.4274 2.4274 2.7112 2.7112 8.3752 8.3752 9.3841 9.3841 9.9995 9.9995 10.3492 10.3492 k = 0.5000-0.1968 0.4732 ( 3494 PWs) bands (ev): -22.2628 -22.2628 -10.2743 -10.2743 -9.7851 -9.7851 -8.6909 -8.6909 -6.9438 -6.9438 -6.5557 -6.5557 0.7310 0.7310 1.5203 1.5203 1.6208 1.6208 2.3194 2.3194 2.4269 2.4269 2.7075 2.7075 8.3951 8.3951 9.3908 9.3908 9.9807 9.9807 10.3031 10.3031 k = 0.5000-0.1837 0.4825 ( 3494 PWs) bands (ev): -22.2628 -22.2628 -10.2670 -10.2670 -9.7975 -9.7975 -8.6861 -8.6861 -6.9378 -6.9378 -6.5614 -6.5614 0.7431 0.7431 1.5061 1.5061 1.6326 1.6326 2.3051 2.3051 2.4274 2.4274 2.7033 2.7033 8.4176 8.4176 9.3985 9.3985 9.9593 9.9593 10.2551 10.2551 k = 0.5000-0.1706 0.4918 ( 3502 PWs) bands (ev): -22.2628 -22.2628 -10.2588 -10.2588 -9.8110 -9.8110 -8.6810 -8.6810 -6.9311 -6.9311 -6.5676 -6.5676 0.7565 0.7565 1.4901 1.4901 1.6463 1.6463 2.2883 2.2883 2.4289 2.4289 2.6987 2.6987 8.4424 8.4424 9.4074 9.4074 9.9353 9.9353 10.2063 10.2063 k = 0.5000-0.1575 0.5010 ( 3510 PWs) bands (ev): -22.2628 -22.2628 -10.2498 -10.2498 -9.8255 -9.8255 -8.6758 -8.6758 -6.9239 -6.9239 -6.5745 -6.5745 0.7711 0.7711 1.4726 1.4726 1.6617 1.6617 2.2693 2.2693 2.4311 2.4311 2.6938 2.6938 8.4692 8.4692 9.4175 9.4175 9.9090 9.9090 10.1575 10.1575 k = 0.5000-0.1443 0.5103 ( 3508 PWs) bands (ev): -22.2628 -22.2628 -10.2399 -10.2399 -9.8408 -9.8408 -8.6706 -8.6706 -6.9162 -6.9162 -6.5817 -6.5817 0.7869 0.7869 1.4538 1.4538 1.6786 1.6786 2.2484 2.2484 2.4341 2.4341 2.6886 2.6886 8.4976 8.4976 9.4287 9.4287 9.8808 9.8808 10.1092 10.1092 k = 0.5000-0.1312 0.5196 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.2293 -10.2293 -9.8568 -9.8568 -8.6654 -8.6654 -6.9082 -6.9082 -6.5894 -6.5894 0.8036 0.8036 1.4340 1.4340 1.6970 1.6970 2.2257 2.2257 2.4376 2.4376 2.6832 2.6832 8.5275 8.5275 9.4411 9.4411 9.8510 9.8510 10.0619 10.0619 k = 0.5000-0.1181 0.5289 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.2181 -10.2181 -9.8732 -9.8732 -8.6605 -8.6605 -6.8999 -6.8999 -6.5972 -6.5972 0.8210 0.8210 1.4135 1.4135 1.7169 1.7169 2.2015 2.2015 2.4414 2.4414 2.6778 2.6778 8.5581 8.5581 9.4546 9.4546 9.8202 9.8202 10.0159 10.0159 k = 0.5000-0.1050 0.5381 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.2064 -10.2064 -9.8899 -9.8899 -8.6558 -8.6558 -6.8915 -6.8915 -6.6052 -6.6052 0.8388 0.8388 1.3926 1.3926 1.7380 1.7380 2.1761 2.1761 2.4455 2.4455 2.6723 2.6723 8.5891 8.5891 9.4693 9.4693 9.7890 9.7890 9.9714 9.9714 k = 0.5000-0.0919 0.5474 ( 3502 PWs) bands (ev): -22.2628 -22.2628 -10.1942 -10.1942 -9.9066 -9.9066 -8.6514 -8.6514 -6.8832 -6.8832 -6.6132 -6.6132 0.8569 0.8569 1.3718 1.3718 1.7603 1.7603 2.1497 2.1497 2.4496 2.4496 2.6670 2.6670 8.6198 8.6198 9.4850 9.4850 9.7583 9.7583 9.9286 9.9286 k = 0.5000-0.0787 0.5567 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1819 -10.1819 -9.9231 -9.9231 -8.6475 -8.6475 -6.8752 -6.8752 -6.6209 -6.6209 0.8747 0.8747 1.3514 1.3514 1.7837 1.7837 2.1225 2.1225 2.4537 2.4537 2.6619 2.6619 8.6494 8.6494 9.5015 9.5015 9.7292 9.7292 9.8876 9.8876 k = 0.5000-0.0656 0.5660 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1695 -10.1695 -9.9391 -9.9391 -8.6441 -8.6441 -6.8676 -6.8676 -6.6281 -6.6281 0.8918 0.8918 1.3320 1.3320 1.8081 1.8081 2.0948 2.0948 2.4575 2.4575 2.6573 2.6573 8.6771 8.6771 9.5183 9.5183 9.7029 9.7029 9.8486 9.8486 k = 0.5000-0.0525 0.5753 ( 3494 PWs) bands (ev): -22.2628 -22.2628 -10.1576 -10.1576 -9.9540 -9.9540 -8.6412 -8.6412 -6.8609 -6.8609 -6.6347 -6.6347 0.9075 0.9075 1.3143 1.3143 1.8332 1.8332 2.0668 2.0668 2.4609 2.4609 2.6532 2.6532 8.7019 8.7019 9.5346 9.5346 9.6814 9.6814 9.8117 9.8117 k = 0.5000-0.0394 0.5845 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.1468 -10.1468 -9.9673 -9.9673 -8.6390 -8.6390 -6.8551 -6.8551 -6.6402 -6.6402 0.9211 0.9211 1.2992 1.2992 1.8587 1.8587 2.0390 2.0390 2.4637 2.4637 2.6498 2.6498 8.7228 8.7228 9.5487 9.5487 9.6674 9.6674 9.7772 9.7772 k = 0.5000-0.0262 0.5938 ( 3492 PWs) bands (ev): -22.2628 -22.2628 -10.1377 -10.1377 -9.9780 -9.9780 -8.6373 -8.6373 -6.8508 -6.8508 -6.6444 -6.6444 0.9318 0.9318 1.2874 1.2874 1.8839 1.8839 2.0121 2.0121 2.4659 2.4659 2.6473 2.6473 8.7387 8.7387 9.5583 9.5583 9.6638 9.6638 9.7455 9.7455 k = 0.5000-0.0131 0.6031 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1316 -10.1316 -9.9852 -9.9852 -8.6363 -8.6363 -6.8480 -6.8480 -6.6470 -6.6470 0.9386 0.9386 1.2798 1.2798 1.9067 1.9067 1.9883 1.9883 2.4672 2.4672 2.6457 2.6457 8.7487 8.7487 9.5627 9.5627 9.6715 9.6715 9.7175 9.7175 k = 0.5000-0.0000 0.6124 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1294 -10.1294 -9.9878 -9.9878 -8.6360 -8.6360 -6.8471 -6.8471 -6.6480 -6.6480 0.9410 0.9410 1.2772 1.2772 1.9182 1.9182 1.9764 1.9764 2.4677 2.4677 2.6452 2.6452 8.7520 8.7520 9.5638 9.5638 9.6826 9.6826 9.7001 9.7001 k = 0.5000-0.0000 0.6124 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1294 -10.1294 -9.9878 -9.9878 -8.6360 -8.6360 -6.8471 -6.8471 -6.6480 -6.6480 0.9410 0.9410 1.2772 1.2772 1.9182 1.9182 1.9764 1.9764 2.4677 2.4677 2.6452 2.6452 8.7520 8.7520 9.5638 9.5638 9.6826 9.6826 9.7001 9.7001 k = 0.4922 0.0135 0.6124 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1304 -10.1304 -9.9866 -9.9866 -8.6362 -8.6362 -6.8475 -6.8475 -6.6476 -6.6476 0.9404 0.9404 1.2786 1.2786 1.9121 1.9121 1.9821 1.9821 2.4675 2.4675 2.6447 2.6447 8.7503 8.7503 9.5630 9.5630 9.6762 9.6762 9.7112 9.7112 k = 0.4844 0.0271 0.6124 ( 3497 PWs) bands (ev): -22.2628 -22.2628 -10.1330 -10.1330 -9.9831 -9.9831 -8.6367 -8.6367 -6.8487 -6.8487 -6.6466 -6.6466 0.9387 0.9387 1.2826 1.2826 1.8981 1.8981 1.9948 1.9948 2.4671 2.4671 2.6435 2.6435 8.7449 8.7449 9.5608 9.5608 9.6700 9.6700 9.7314 9.7314 k = 0.4766 0.0406 0.6124 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1370 -10.1370 -9.9778 -9.9778 -8.6376 -8.6376 -6.8506 -6.8506 -6.6451 -6.6451 0.9358 0.9358 1.2894 1.2894 1.8809 1.8809 2.0097 2.0097 2.4660 2.4660 2.6418 2.6418 8.7361 8.7361 9.5576 9.5576 9.6683 9.6683 9.7556 9.7556 k = 0.4688 0.0541 0.6124 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.1419 -10.1419 -9.9713 -9.9713 -8.6388 -8.6388 -6.8531 -6.8531 -6.6430 -6.6430 0.9318 0.9318 1.2988 1.2988 1.8623 1.8623 2.0250 2.0250 2.4643 2.4643 2.6399 2.6399 8.7243 8.7243 9.5540 9.5540 9.6710 9.6710 9.7827 9.7827 k = 0.4609 0.0677 0.6124 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1473 -10.1473 -9.9640 -9.9640 -8.6401 -8.6401 -6.8560 -6.8560 -6.6406 -6.6406 0.9270 0.9270 1.3107 1.3107 1.8430 1.8430 2.0402 2.0402 2.4617 2.4617 2.6381 2.6381 8.7100 8.7100 9.5505 9.5505 9.6774 9.6774 9.8119 9.8119 k = 0.4531 0.0812 0.6124 ( 3507 PWs) bands (ev): -22.2629 -22.2629 -10.1529 -10.1529 -9.9562 -9.9562 -8.6417 -8.6417 -6.8592 -6.8592 -6.6379 -6.6379 0.9215 0.9215 1.3246 1.3246 1.8232 1.8232 2.0549 2.0549 2.4583 2.4583 2.6365 2.6365 8.6939 8.6939 9.5473 9.5473 9.6866 9.6866 9.8425 9.8425 k = 0.4453 0.0947 0.6124 ( 3503 PWs) bands (ev): -22.2629 -22.2629 -10.1585 -10.1585 -9.9484 -9.9484 -8.6434 -8.6434 -6.8626 -6.8626 -6.6350 -6.6350 0.9156 0.9156 1.3403 1.3403 1.8031 1.8031 2.0689 2.0689 2.4539 2.4539 2.6353 2.6353 8.6767 8.6767 9.5445 9.5445 9.6980 9.6980 9.8739 9.8739 k = 0.4375 0.1083 0.6124 ( 3513 PWs) bands (ev): -22.2629 -22.2629 -10.1638 -10.1638 -9.9408 -9.9408 -8.6451 -8.6451 -6.8661 -6.8661 -6.6322 -6.6322 0.9097 0.9097 1.3574 1.3574 1.7829 1.7829 2.0823 2.0823 2.4487 2.4487 2.6345 2.6345 8.6593 8.6593 9.5421 9.5421 9.7108 9.7108 9.9053 9.9053 k = 0.4297 0.1218 0.6124 ( 3500 PWs) bands (ev): -22.2630 -22.2630 -10.1687 -10.1687 -9.9336 -9.9336 -8.6468 -8.6468 -6.8694 -6.8694 -6.6294 -6.6294 0.9039 0.9039 1.3754 1.3754 1.7627 1.7627 2.0947 2.0947 2.4430 2.4430 2.6341 2.6341 8.6423 8.6423 9.5399 9.5399 9.7242 9.7242 9.9359 9.9359 k = 0.4219 0.1353 0.6124 ( 3508 PWs) bands (ev): -22.2630 -22.2630 -10.1731 -10.1731 -9.9270 -9.9270 -8.6484 -8.6484 -6.8725 -6.8725 -6.6268 -6.6268 0.8985 0.8985 1.3939 1.3939 1.7427 1.7427 2.1061 2.1061 2.4369 2.4369 2.6341 2.6341 8.6263 8.6263 9.5381 9.5381 9.7375 9.7375 9.9649 9.9649 k = 0.4141 0.1488 0.6124 ( 3508 PWs) bands (ev): -22.2630 -22.2630 -10.1769 -10.1769 -9.9211 -9.9211 -8.6499 -8.6499 -6.8753 -6.8753 -6.6244 -6.6244 0.8936 0.8936 1.4123 1.4123 1.7234 1.7234 2.1164 2.1164 2.4307 2.4307 2.6343 2.6343 8.6118 8.6118 9.5366 9.5366 9.7500 9.7500 9.9915 9.9915 k = 0.4062 0.1624 0.6124 ( 3515 PWs) bands (ev): -22.2630 -22.2630 -10.1801 -10.1801 -9.9162 -9.9162 -8.6512 -8.6512 -6.8777 -6.8777 -6.6224 -6.6224 0.8894 0.8894 1.4301 1.4301 1.7052 1.7052 2.1253 2.1253 2.4250 2.4250 2.6347 2.6347 8.5995 8.5995 9.5353 9.5353 9.7612 9.7612 10.0147 10.0147 k = 0.3984 0.1759 0.6124 ( 3507 PWs) bands (ev): -22.2631 -22.2631 -10.1827 -10.1827 -9.9122 -9.9122 -8.6522 -8.6522 -6.8796 -6.8796 -6.6208 -6.6208 0.8860 0.8860 1.4462 1.4462 1.6888 1.6888 2.1325 2.1325 2.4200 2.4200 2.6351 2.6351 8.5894 8.5894 9.5344 9.5344 9.7704 9.7704 10.0338 10.0338 k = 0.3906 0.1894 0.6124 ( 3508 PWs) bands (ev): -22.2631 -22.2631 -10.1845 -10.1845 -9.9094 -9.9094 -8.6530 -8.6530 -6.8810 -6.8810 -6.6196 -6.6196 0.8836 0.8836 1.4595 1.4595 1.6754 1.6754 2.1379 2.1379 2.4161 2.4161 2.6355 2.6355 8.5821 8.5821 9.5337 9.5337 9.7774 9.7774 10.0481 10.0481 k = 0.3828 0.2030 0.6124 ( 3504 PWs) bands (ev): -22.2631 -22.2631 -10.1856 -10.1856 -9.9076 -9.9076 -8.6535 -8.6535 -6.8819 -6.8819 -6.6189 -6.6189 0.8821 0.8821 1.4684 1.4684 1.6665 1.6665 2.1413 2.1413 2.4136 2.4136 2.6357 2.6357 8.5776 8.5776 9.5332 9.5332 9.7817 9.7817 10.0570 10.0570 k = 0.3750 0.2165 0.6124 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.3750 0.2165 0.6124 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.3668 0.2118 0.5991 ( 3504 PWs) bands (ev): -22.2632 -22.2632 -10.1728 -10.1728 -9.9217 -9.9217 -8.6509 -8.6509 -6.8745 -6.8745 -6.6273 -6.6273 0.9049 0.9049 1.4627 1.4627 1.6752 1.6752 2.1129 2.1129 2.4084 2.4084 2.6251 2.6251 8.5949 8.5949 9.5571 9.5571 9.7579 9.7579 10.0466 10.0466 k = 0.3587 0.2071 0.5857 ( 3510 PWs) bands (ev): -22.2633 -22.2633 -10.1595 -10.1595 -9.9355 -9.9355 -8.6487 -8.6487 -6.8671 -6.8671 -6.6358 -6.6358 0.9290 0.9290 1.4543 1.4543 1.6880 1.6880 2.0821 2.0821 2.4021 2.4021 2.6149 2.6149 8.6122 8.6122 9.5798 9.5798 9.7350 9.7350 10.0376 10.0376 k = 0.3505 0.2024 0.5724 ( 3510 PWs) bands (ev): -22.2634 -22.2634 -10.1464 -10.1464 -9.9482 -9.9482 -8.6472 -8.6472 -6.8602 -6.8602 -6.6443 -6.6443 0.9537 0.9537 1.4466 1.4466 1.7016 1.7016 2.0503 2.0503 2.3932 2.3932 2.6054 2.6054 8.6283 8.6283 9.5977 9.5977 9.7174 9.7174 10.0331 10.0331 k = 0.3424 0.1977 0.5591 ( 3498 PWs) bands (ev): -22.2635 -22.2635 -10.1340 -10.1340 -9.9590 -9.9590 -8.6464 -8.6464 -6.8539 -6.8539 -6.6524 -6.6524 0.9790 0.9790 1.4396 1.4396 1.7162 1.7162 2.0176 2.0176 2.3813 2.3813 2.5972 2.5972 8.6431 8.6431 9.6045 9.6045 9.7108 9.7108 10.0329 10.0329 k = 0.3342 0.1930 0.5458 ( 3498 PWs) bands (ev): -22.2637 -22.2637 -10.1229 -10.1229 -9.9675 -9.9675 -8.6462 -8.6462 -6.8483 -6.8483 -6.6602 -6.6602 1.0045 1.0045 1.4338 1.4338 1.7315 1.7315 1.9840 1.9840 2.3659 2.3659 2.5904 2.5904 8.6570 8.6570 9.5962 9.5962 9.7185 9.7185 10.0370 10.0370 k = 0.3261 0.1883 0.5325 ( 3498 PWs) bands (ev): -22.2639 -22.2639 -10.1140 -10.1140 -9.9727 -9.9727 -8.6468 -8.6468 -6.8435 -6.8435 -6.6676 -6.6676 1.0300 1.0300 1.4292 1.4292 1.7478 1.7478 1.9498 1.9498 2.3470 2.3470 2.5854 2.5854 8.6702 8.6702 9.5776 9.5776 9.7349 9.7349 10.0451 10.0451 k = 0.3179 0.1836 0.5192 ( 3510 PWs) bands (ev): -22.2641 -22.2641 -10.1080 -10.1080 -9.9738 -9.9738 -8.6482 -8.6482 -6.8397 -6.8397 -6.6744 -6.6744 1.0551 1.0551 1.4262 1.4262 1.7649 1.7649 1.9150 1.9150 2.3246 2.3246 2.5819 2.5819 8.6830 8.6830 9.5543 9.5543 9.7536 9.7536 10.0572 10.0572 k = 0.3098 0.1789 0.5059 ( 3504 PWs) bands (ev): -22.2643 -22.2643 -10.1054 -10.1054 -9.9703 -9.9703 -8.6502 -8.6502 -6.8368 -6.8368 -6.6806 -6.6806 1.0796 1.0796 1.4251 1.4251 1.7828 1.7828 1.8798 1.8798 2.2988 2.2988 2.5798 2.5798 8.6956 8.6956 9.5290 9.5290 9.7712 9.7712 10.0730 10.0730 k = 0.3016 0.1741 0.4926 ( 3516 PWs) bands (ev): -22.2646 -22.2646 -10.1060 -10.1060 -9.9625 -9.9625 -8.6530 -8.6530 -6.8349 -6.8349 -6.6862 -6.6862 1.1028 1.1028 1.4265 1.4265 1.8013 1.8013 1.8444 1.8444 2.2699 2.2699 2.5790 2.5790 8.7084 8.7084 9.5027 9.5027 9.7857 9.7857 10.0923 10.0923 k = 0.2935 0.1694 0.4792 ( 3517 PWs) bands (ev): -22.2648 -22.2648 -10.1090 -10.1090 -9.9510 -9.9510 -8.6564 -8.6564 -6.8340 -6.8340 -6.6912 -6.6912 1.1242 1.1242 1.4307 1.4307 1.8067 1.8067 1.8227 1.8227 2.2381 2.2381 2.5790 2.5790 8.7215 8.7215 9.4760 9.4760 9.7960 9.7960 10.1148 10.1148 k = 0.2853 0.1647 0.4659 ( 3527 PWs) bands (ev): -22.2651 -22.2651 -10.1135 -10.1135 -9.9370 -9.9370 -8.6605 -8.6605 -6.8341 -6.8341 -6.6957 -6.6957 1.1433 1.1433 1.4384 1.4384 1.7718 1.7718 1.8421 1.8421 2.2038 2.2038 2.5799 2.5799 8.7353 8.7353 9.4491 9.4491 9.8011 9.8011 10.1402 10.1402 k = 0.2772 0.1600 0.4526 ( 3527 PWs) bands (ev): -22.2654 -22.2654 -10.1188 -10.1188 -9.9210 -9.9210 -8.6652 -8.6652 -6.8350 -6.8350 -6.6997 -6.6997 1.1594 1.1594 1.4500 1.4500 1.7359 1.7359 1.8631 1.8631 2.1673 2.1673 2.5812 2.5812 8.7498 8.7498 9.4222 9.4222 9.8007 9.8007 10.1683 10.1683 k = 0.2690 0.1553 0.4393 ( 3517 PWs) bands (ev): -22.2658 -22.2658 -10.1243 -10.1243 -9.9039 -9.9039 -8.6706 -8.6706 -6.8367 -6.8367 -6.7034 -6.7034 1.1722 1.1722 1.4658 1.4658 1.7001 1.7001 1.8849 1.8849 2.1287 2.1287 2.5829 2.5829 8.7651 8.7651 9.3953 9.3953 9.7942 9.7942 10.1987 10.1987 k = 0.2609 0.1506 0.4260 ( 3519 PWs) bands (ev): -22.2661 -22.2661 -10.1295 -10.1295 -9.8859 -9.8859 -8.6765 -8.6765 -6.8389 -6.8389 -6.7069 -6.7069 1.1816 1.1816 1.4859 1.4859 1.6645 1.6645 1.9074 1.9074 2.0885 2.0885 2.5848 2.5848 8.7814 8.7814 9.3684 9.3684 9.7818 9.7818 10.2313 10.2313 k = 0.2527 0.1459 0.4127 ( 3515 PWs) bands (ev): -22.2665 -22.2665 -10.1343 -10.1343 -9.8673 -9.8673 -8.6829 -8.6829 -6.8415 -6.8415 -6.7103 -6.7103 1.1877 1.1877 1.5099 1.5099 1.6292 1.6292 1.9303 1.9303 2.0470 2.0470 2.5868 2.5868 8.7984 8.7984 9.3415 9.3415 9.7633 9.7633 10.2657 10.2657 k = 0.2446 0.1412 0.3994 ( 3517 PWs) bands (ev): -22.2669 -22.2669 -10.1386 -10.1386 -9.8485 -9.8485 -8.6898 -8.6898 -6.8444 -6.8444 -6.7138 -6.7138 1.1909 1.1909 1.5369 1.5369 1.5949 1.5949 1.9522 1.9522 2.0059 2.0059 2.5888 2.5888 8.8161 8.8161 9.3146 9.3146 9.7392 9.7392 10.3017 10.3017 k = 0.2364 0.1365 0.3861 ( 3513 PWs) bands (ev): -22.2674 -22.2674 -10.1420 -10.1420 -9.8296 -9.8296 -8.6971 -8.6971 -6.8475 -6.8475 -6.7174 -6.7174 1.1915 1.1915 1.5531 1.5531 1.5751 1.5751 1.9505 1.9505 1.9878 1.9878 2.5908 2.5908 8.8342 8.8342 9.2877 9.2877 9.7099 9.7099 10.3392 10.3392 k = 0.2283 0.1318 0.3727 ( 3507 PWs) bands (ev): -22.2678 -22.2678 -10.1448 -10.1448 -9.8107 -9.8107 -8.7048 -8.7048 -6.8505 -6.8505 -6.7212 -6.7212 1.1900 1.1900 1.5233 1.5233 1.6044 1.6044 1.9094 1.9094 2.0086 2.0086 2.5926 2.5926 8.8524 8.8524 9.2608 9.2608 9.6757 9.6757 10.3778 10.3778 k = 0.2201 0.1271 0.3594 ( 3511 PWs) bands (ev): -22.2683 -22.2683 -10.1466 -10.1466 -9.7919 -9.7919 -8.7128 -8.7128 -6.8535 -6.8535 -6.7254 -6.7254 1.1867 1.1867 1.4902 1.4902 1.6398 1.6398 1.8641 1.8641 2.0337 2.0337 2.5943 2.5943 8.8702 8.8702 9.2337 9.2337 9.6373 9.6373 10.4175 10.4175 k = 0.2120 0.1224 0.3461 ( 3509 PWs) bands (ev): -22.2687 -22.2687 -10.1477 -10.1477 -9.7735 -9.7735 -8.7210 -8.7210 -6.8564 -6.8564 -6.7299 -6.7299 1.1819 1.1819 1.4575 1.4575 1.6772 1.6772 1.8178 1.8178 2.0597 2.0597 2.5959 2.5959 8.8870 8.8870 9.2066 9.2066 9.5951 9.5951 10.4581 10.4581 k = 0.2038 0.1177 0.3328 ( 3517 PWs) bands (ev): -22.2692 -22.2692 -10.1479 -10.1479 -9.7553 -9.7553 -8.7295 -8.7295 -6.8590 -6.8590 -6.7347 -6.7347 1.1758 1.1758 1.4255 1.4255 1.7152 1.7152 1.7720 1.7720 2.0864 2.0864 2.5973 2.5973 8.9023 8.9023 9.1793 9.1793 9.5496 9.5496 10.4997 10.4997 k = 0.1957 0.1130 0.3195 ( 3523 PWs) bands (ev): -22.2697 -22.2697 -10.1472 -10.1472 -9.7377 -9.7377 -8.7382 -8.7382 -6.8614 -6.8614 -6.7399 -6.7399 1.1685 1.1685 1.3943 1.3943 1.7192 1.7192 1.7615 1.7615 2.1134 2.1134 2.5984 2.5984 8.9152 8.9152 9.1519 9.1519 9.5010 9.5010 10.5420 10.5420 k = 0.1875 0.1083 0.3062 ( 3515 PWs) bands (ev): -22.2702 -22.2702 -10.1458 -10.1458 -9.7205 -9.7205 -8.7470 -8.7470 -6.8634 -6.8634 -6.7454 -6.7454 1.1603 1.1603 1.3639 1.3639 1.6740 1.6740 1.8012 1.8012 2.1408 2.1408 2.5994 2.5994 8.9252 8.9252 9.1243 9.1243 9.4497 9.4497 10.5851 10.5851 k = 0.1793 0.1035 0.2929 ( 3517 PWs) bands (ev): -22.2707 -22.2707 -10.1435 -10.1435 -9.7039 -9.7039 -8.7558 -8.7558 -6.8652 -6.8652 -6.7512 -6.7512 1.1513 1.1513 1.3345 1.3345 1.6272 1.6272 1.8435 1.8435 2.1684 2.1684 2.6002 2.6002 8.9316 8.9316 9.0966 9.0966 9.3957 9.3957 10.6290 10.6290 k = 0.1712 0.0988 0.2796 ( 3513 PWs) bands (ev): -22.2713 -22.2713 -10.1406 -10.1406 -9.6880 -9.6880 -8.7647 -8.7647 -6.8666 -6.8666 -6.7573 -6.7573 1.1415 1.1415 1.3061 1.3061 1.5806 1.5806 1.8867 1.8867 2.1961 2.1961 2.6008 2.6008 8.9339 8.9339 9.0687 9.0687 9.3391 9.3391 10.6736 10.6736 k = 0.1630 0.0941 0.2662 ( 3521 PWs) bands (ev): -22.2718 -22.2718 -10.1369 -10.1369 -9.6728 -9.6728 -8.7736 -8.7736 -6.8677 -6.8677 -6.7637 -6.7637 1.1310 1.1310 1.2789 1.2789 1.5346 1.5346 1.9304 1.9304 2.2238 2.2238 2.6012 2.6012 8.9319 8.9319 9.0406 9.0406 9.2799 9.2799 10.7186 10.7186 k = 0.1549 0.0894 0.2529 ( 3533 PWs) bands (ev): -22.2723 -22.2723 -10.1327 -10.1327 -9.6583 -9.6583 -8.7823 -8.7823 -6.8685 -6.8685 -6.7702 -6.7702 1.1199 1.1199 1.2528 1.2528 1.4894 1.4894 1.9743 1.9743 2.2514 2.2514 2.6016 2.6016 8.9256 8.9256 9.0124 9.0124 9.2182 9.2182 10.7636 10.7636 k = 0.1467 0.0847 0.2396 ( 3527 PWs) bands (ev): -22.2728 -22.2728 -10.1278 -10.1278 -9.6446 -9.6446 -8.7910 -8.7910 -6.8690 -6.8690 -6.7768 -6.7768 1.1084 1.1084 1.2280 1.2280 1.4452 1.4452 2.0181 2.0181 2.2789 2.2789 2.6018 2.6018 8.9151 8.9151 8.9841 8.9841 9.1544 9.1544 10.8064 10.8064 k = 0.1386 0.0800 0.2263 ( 3527 PWs) bands (ev): -22.2733 -22.2733 -10.1225 -10.1225 -9.6317 -9.6317 -8.7995 -8.7995 -6.8692 -6.8692 -6.7836 -6.7836 1.0964 1.0964 1.2044 1.2044 1.4022 1.4022 2.0616 2.0616 2.3062 2.3062 2.6020 2.6020 8.9008 8.9008 8.9557 8.9557 9.0889 9.0889 10.8431 10.8431 k = 0.1304 0.0753 0.2130 ( 3527 PWs) bands (ev): -22.2738 -22.2738 -10.1168 -10.1168 -9.6197 -9.6197 -8.8078 -8.8078 -6.8691 -6.8691 -6.7903 -6.7903 1.0840 1.0840 1.1823 1.1823 1.3607 1.3607 2.1043 2.1043 2.3331 2.3331 2.6022 2.6022 8.8829 8.8829 8.9270 8.9270 9.0230 9.0230 10.8759 10.8759 k = 0.1223 0.0706 0.1997 ( 3523 PWs) bands (ev): -22.2743 -22.2743 -10.1107 -10.1107 -9.6085 -9.6085 -8.8158 -8.8158 -6.8687 -6.8687 -6.7970 -6.7970 1.0713 1.0713 1.1615 1.1615 1.3208 1.3208 2.1461 2.1461 2.3596 2.3596 2.6024 2.6024 8.8609 8.8609 8.8978 8.8978 8.9590 8.9590 10.9126 10.9126 k = 0.1141 0.0659 0.1864 ( 3523 PWs) bands (ev): -22.2748 -22.2748 -10.1044 -10.1044 -9.5981 -9.5981 -8.8235 -8.8235 -6.8681 -6.8681 -6.8036 -6.8036 1.0584 1.0584 1.1422 1.1422 1.2827 1.2827 2.1865 2.1865 2.3857 2.3857 2.6028 2.6028 8.8305 8.8305 8.8675 8.8675 8.9030 8.9030 10.9562 10.9562 k = 0.1060 0.0612 0.1731 ( 3531 PWs) bands (ev): -22.2752 -22.2752 -10.0979 -10.0979 -9.5887 -9.5887 -8.8310 -8.8310 -6.8674 -6.8674 -6.8100 -6.8100 1.0454 1.0454 1.1244 1.1244 1.2466 1.2466 2.2252 2.2252 2.4112 2.4112 2.6034 2.6034 8.7831 8.7831 8.8389 8.8389 8.8626 8.8626 11.0064 11.0064 k = 0.0978 0.0565 0.1597 ( 3535 PWs) bands (ev): -22.2756 -22.2756 -10.0914 -10.0914 -9.5800 -9.5800 -8.8380 -8.8380 -6.8665 -6.8665 -6.8162 -6.8162 1.0324 1.0324 1.1081 1.1081 1.2127 1.2127 2.2617 2.2617 2.4361 2.4361 2.6041 2.6041 8.7235 8.7235 8.8143 8.8143 8.8324 8.8324 11.0625 11.0625 k = 0.0897 0.0518 0.1464 ( 3537 PWs) bands (ev): -22.2761 -22.2761 -10.0849 -10.0849 -9.5722 -9.5722 -8.8447 -8.8447 -6.8655 -6.8655 -6.8222 -6.8222 1.0195 1.0195 1.0933 1.0933 1.1812 1.1812 2.2956 2.2956 2.4604 2.4604 2.6052 2.6052 8.6611 8.6611 8.7919 8.7919 8.8064 8.8064 11.1232 11.1232 k = 0.0815 0.0471 0.1331 ( 3537 PWs) bands (ev): -22.2764 -22.2764 -10.0786 -10.0786 -9.5652 -9.5652 -8.8510 -8.8510 -6.8644 -6.8644 -6.8278 -6.8278 1.0068 1.0068 1.0799 1.0799 1.1522 1.1522 2.3265 2.3265 2.4841 2.4841 2.6066 2.6066 8.5997 8.5997 8.7710 8.7710 8.7826 8.7826 11.1872 11.1872 k = 0.0734 0.0424 0.1198 ( 3537 PWs) bands (ev): -22.2768 -22.2768 -10.0725 -10.0725 -9.5590 -9.5590 -8.8567 -8.8567 -6.8633 -6.8633 -6.8330 -6.8330 0.9945 0.9945 1.0678 1.0678 1.1259 1.1259 2.3541 2.3541 2.5069 2.5069 2.6084 2.6084 8.5413 8.5413 8.7514 8.7514 8.7607 8.7607 11.2533 11.2533 k = 0.0652 0.0377 0.1065 ( 3537 PWs) bands (ev): -22.2771 -22.2771 -10.0667 -10.0667 -9.5536 -9.5536 -8.8620 -8.8620 -6.8622 -6.8622 -6.8378 -6.8378 0.9827 0.9827 1.0572 1.0572 1.1025 1.1025 2.3782 2.3782 2.5287 2.5287 2.6106 2.6106 8.4867 8.4867 8.7334 8.7334 8.7407 8.7407 11.3205 11.3205 k = 0.0571 0.0329 0.0932 ( 3539 PWs) bands (ev): -22.2774 -22.2774 -10.0613 -10.0613 -9.5489 -9.5489 -8.8668 -8.8668 -6.8611 -6.8611 -6.8421 -6.8421 0.9715 0.9715 1.0478 1.0478 1.0819 1.0819 2.3987 2.3987 2.5493 2.5493 2.6131 2.6131 8.4369 8.4369 8.7170 8.7170 8.7227 8.7227 11.3876 11.3876 k = 0.0489 0.0282 0.0799 ( 3523 PWs) bands (ev): -22.2777 -22.2777 -10.0565 -10.0565 -9.5449 -9.5449 -8.8709 -8.8709 -6.8600 -6.8600 -6.8459 -6.8459 0.9613 0.9613 1.0397 1.0397 1.0643 1.0643 2.4156 2.4156 2.5683 2.5683 2.6158 2.6158 8.3924 8.3924 8.7025 8.7025 8.7068 8.7068 11.4537 11.4537 k = 0.0408 0.0235 0.0666 ( 3511 PWs) bands (ev): -22.2779 -22.2779 -10.0522 -10.0522 -9.5416 -9.5416 -8.8745 -8.8745 -6.8591 -6.8591 -6.8492 -6.8492 0.9521 0.9521 1.0329 1.0329 1.0496 1.0496 2.4292 2.4292 2.5852 2.5852 2.6186 2.6186 8.3539 8.3539 8.6900 8.6900 8.6930 8.6930 11.5176 11.5176 k = 0.0326 0.0188 0.0532 ( 3503 PWs) bands (ev): -22.2780 -22.2780 -10.0486 -10.0486 -9.5389 -9.5389 -8.8775 -8.8775 -6.8583 -6.8583 -6.8519 -6.8519 0.9442 0.9442 1.0273 1.0273 1.0378 1.0378 2.4397 2.4397 2.5998 2.5998 2.6213 2.6213 8.3217 8.3217 8.6796 8.6796 8.6816 8.6816 11.5778 11.5778 k = 0.0245 0.0141 0.0399 ( 3503 PWs) bands (ev): -22.2782 -22.2782 -10.0458 -10.0458 -9.5368 -9.5368 -8.8798 -8.8798 -6.8577 -6.8577 -6.8541 -6.8541 0.9378 0.9378 1.0229 1.0229 1.0287 1.0287 2.4476 2.4476 2.6115 2.6115 2.6236 2.6236 8.2963 8.2963 8.6715 8.6715 8.6726 8.6726 11.6320 11.6320 k = 0.0163 0.0094 0.0266 ( 3503 PWs) bands (ev): -22.2783 -22.2783 -10.0437 -10.0437 -9.5354 -9.5354 -8.8815 -8.8815 -6.8572 -6.8572 -6.8556 -6.8556 0.9330 0.9330 1.0198 1.0198 1.0224 1.0224 2.4529 2.4529 2.6201 2.6201 2.6255 2.6255 8.2780 8.2780 8.6656 8.6656 8.6661 8.6661 11.6767 11.6767 k = 0.0082 0.0047 0.0133 ( 3511 PWs) bands (ev): -22.2784 -22.2784 -10.0424 -10.0424 -9.5345 -9.5345 -8.8825 -8.8825 -6.8569 -6.8569 -6.8565 -6.8565 0.9301 0.9301 1.0179 1.0179 1.0186 1.0186 2.4560 2.4560 2.6253 2.6253 2.6267 2.6267 8.2669 8.2669 8.6620 8.6620 8.6622 8.6622 11.7070 11.7072 k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -22.2784 -22.2784 -10.0420 -10.0420 -9.5343 -9.5343 -8.8829 -8.8829 -6.8568 -6.8568 -6.8568 -6.8568 0.9292 0.9292 1.0173 1.0173 1.0173 1.0173 2.4570 2.4570 2.6271 2.6271 2.6271 2.6271 8.2632 8.2632 8.6609 8.6609 8.6609 8.6609 11.7179 11.7179 k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -22.2784 -22.2784 -10.0420 -10.0420 -9.5343 -9.5343 -8.8829 -8.8829 -6.8568 -6.8568 -6.8568 -6.8568 0.9292 0.9292 1.0173 1.0173 1.0173 1.0173 2.4570 2.4570 2.6271 2.6271 2.6271 2.6271 8.2632 8.2632 8.6609 8.6609 8.6609 8.6609 11.7179 11.7179 k = 0.0132 0.0076 0.0054 ( 3509 PWs) bands (ev): -22.2784 -22.2784 -10.0424 -10.0424 -9.5345 -9.5345 -8.8825 -8.8825 -6.8569 -6.8569 -6.8566 -6.8566 0.9301 0.9301 1.0180 1.0180 1.0185 1.0185 2.4561 2.4561 2.6256 2.6256 2.6264 2.6264 8.2668 8.2668 8.6620 8.6620 8.6621 8.6621 11.7070 11.7071 k = 0.0263 0.0152 0.0107 ( 3509 PWs) bands (ev): -22.2783 -22.2783 -10.0436 -10.0436 -9.5354 -9.5354 -8.8815 -8.8815 -6.8571 -6.8571 -6.8557 -6.8557 0.9330 0.9330 1.0200 1.0200 1.0219 1.0219 2.4531 2.4531 2.6213 2.6213 2.6243 2.6243 8.2776 8.2776 8.6656 8.6656 8.6659 8.6659 11.6753 11.6753 k = 0.0395 0.0228 0.0161 ( 3509 PWs) bands (ev): -22.2782 -22.2782 -10.0457 -10.0457 -9.5368 -9.5368 -8.8799 -8.8799 -6.8575 -6.8575 -6.8543 -6.8543 0.9376 0.9376 1.0234 1.0234 1.0278 1.0278 2.4480 2.4480 2.6143 2.6143 2.6210 2.6210 8.2956 8.2956 8.6714 8.6714 8.6721 8.6721 11.6263 11.6263 k = 0.0526 0.0304 0.0215 ( 3509 PWs) bands (ev): -22.2781 -22.2781 -10.0485 -10.0485 -9.5388 -9.5388 -8.8776 -8.8776 -6.8581 -6.8581 -6.8523 -6.8523 0.9440 0.9440 1.0281 1.0281 1.0361 1.0361 2.4410 2.4410 2.6046 2.6046 2.6163 2.6163 8.3205 8.3205 8.6796 8.6796 8.6807 8.6807 11.5647 11.5647 k = 0.0658 0.0380 0.0269 ( 3521 PWs) bands (ev): -22.2779 -22.2779 -10.0519 -10.0519 -9.5415 -9.5415 -8.8747 -8.8747 -6.8587 -6.8587 -6.8497 -6.8497 0.9519 0.9519 1.0341 1.0341 1.0469 1.0469 2.4318 2.4318 2.5926 2.5926 2.6103 2.6103 8.3522 8.3522 8.6899 8.6899 8.6917 8.6917 11.4947 11.4947 k = 0.0789 0.0456 0.0322 ( 3524 PWs) bands (ev): -22.2777 -22.2777 -10.0560 -10.0560 -9.5448 -9.5448 -8.8712 -8.8712 -6.8596 -6.8596 -6.8466 -6.8466 0.9611 0.9611 1.0414 1.0414 1.0602 1.0602 2.4205 2.4205 2.5784 2.5784 2.6031 2.6031 8.3902 8.3902 8.7023 8.7023 8.7049 8.7049 11.4196 11.4196 k = 0.0921 0.0532 0.0376 ( 3536 PWs) bands (ev): -22.2774 -22.2774 -10.0607 -10.0607 -9.5488 -9.5488 -8.8671 -8.8671 -6.8605 -6.8605 -6.8429 -6.8429 0.9716 0.9716 1.0499 1.0499 1.0761 1.0761 2.4070 2.4070 2.5625 2.5625 2.5947 2.5947 8.4343 8.4343 8.7166 8.7166 8.7202 8.7202 11.3417 11.3417 k = 0.1053 0.0608 0.0430 ( 3545 PWs) bands (ev): -22.2771 -22.2771 -10.0659 -10.0659 -9.5535 -9.5535 -8.8624 -8.8624 -6.8616 -6.8616 -6.8386 -6.8386 0.9831 0.9831 1.0597 1.0597 1.0946 1.0946 2.3912 2.3912 2.5451 2.5451 2.5852 2.5852 8.4839 8.4839 8.7328 8.7328 8.7375 8.7375 11.2628 11.2628 k = 0.1184 0.0684 0.0483 ( 3545 PWs) bands (ev): -22.2768 -22.2768 -10.0714 -10.0714 -9.5589 -9.5589 -8.8573 -8.8573 -6.8628 -6.8628 -6.8338 -6.8338 0.9956 0.9956 1.0706 1.0706 1.1157 1.1157 2.3731 2.3731 2.5265 2.5265 2.5746 2.5746 8.5387 8.5387 8.7507 8.7507 8.7565 8.7565 11.1846 11.1846 k = 0.1316 0.0760 0.0537 ( 3539 PWs) bands (ev): -22.2765 -22.2765 -10.0773 -10.0773 -9.5651 -9.5651 -8.8516 -8.8516 -6.8641 -6.8641 -6.8284 -6.8284 1.0090 1.0090 1.0826 1.0826 1.1391 1.1391 2.3526 2.3526 2.5072 2.5072 2.5630 2.5630 8.5978 8.5978 8.7702 8.7702 8.7772 8.7772 11.1084 11.1084 k = 0.1447 0.0836 0.0591 ( 3539 PWs) bands (ev): -22.2761 -22.2761 -10.0833 -10.0833 -9.5720 -9.5720 -8.8456 -8.8456 -6.8655 -6.8655 -6.8226 -6.8226 1.0231 1.0231 1.0957 1.0957 1.1648 1.1648 2.3299 2.3299 2.4873 2.4873 2.5504 2.5504 8.6606 8.6606 8.7912 8.7912 8.7993 8.7993 11.0353 11.0353 k = 0.1579 0.0912 0.0645 ( 3539 PWs) bands (ev): -22.2757 -22.2757 -10.0895 -10.0895 -9.5796 -9.5796 -8.8392 -8.8392 -6.8670 -6.8670 -6.8162 -6.8162 1.0381 1.0381 1.1098 1.1098 1.1926 1.1926 2.3051 2.3051 2.4672 2.4672 2.5370 2.5370 8.7261 8.7261 8.8137 8.8137 8.8226 8.8226 10.9665 10.9665 k = 0.1711 0.0988 0.0698 ( 3539 PWs) bands (ev): -22.2753 -22.2753 -10.0958 -10.0958 -9.5880 -9.5880 -8.8325 -8.8325 -6.8686 -6.8686 -6.8094 -6.8094 1.0537 1.0537 1.1248 1.1248 1.2222 1.2222 2.2784 2.2784 2.4468 2.4468 2.5229 2.5229 8.7918 8.7918 8.8391 8.8391 8.8468 8.8468 10.9032 10.9032 k = 0.1842 0.1064 0.0752 ( 3539 PWs) bands (ev): -22.2749 -22.2749 -10.1020 -10.1020 -9.5971 -9.5971 -8.8256 -8.8256 -6.8703 -6.8703 -6.8021 -6.8021 1.0700 1.0700 1.1406 1.1406 1.2534 1.2534 2.2500 2.2500 2.4265 2.4265 2.5081 2.5081 8.8454 8.8454 8.8718 8.8718 8.8787 8.8787 10.8464 10.8464 k = 0.1974 0.1140 0.0806 ( 3539 PWs) bands (ev): -22.2744 -22.2744 -10.1081 -10.1081 -9.6068 -9.6068 -8.8185 -8.8185 -6.8720 -6.8720 -6.7944 -6.7944 1.0870 1.0870 1.1572 1.1572 1.2861 1.2861 2.2202 2.2202 2.4060 2.4060 2.4926 2.4926 8.8758 8.8758 8.8973 8.8973 8.9422 8.9422 10.7972 10.7972 k = 0.2105 0.1215 0.0859 ( 3539 PWs) bands (ev): -22.2740 -22.2740 -10.1141 -10.1141 -9.6171 -9.6171 -8.8112 -8.8112 -6.8737 -6.8737 -6.7863 -6.7863 1.1045 1.1045 1.1746 1.1746 1.3198 1.3198 2.1895 2.1895 2.3856 2.3856 2.4767 2.4767 8.9009 8.9009 8.9231 8.9231 9.0102 9.0102 10.7567 10.7567 k = 0.2237 0.1291 0.0913 ( 3545 PWs) bands (ev): -22.2735 -22.2735 -10.1198 -10.1198 -9.6279 -9.6279 -8.8040 -8.8040 -6.8755 -6.8755 -6.7779 -6.7779 1.1225 1.1225 1.1925 1.1925 1.3544 1.3544 2.1580 2.1580 2.3653 2.3653 2.4604 2.4604 8.9250 8.9250 8.9488 8.9488 9.0772 9.0772 10.7260 10.7260 k = 0.2368 0.1367 0.0967 ( 3542 PWs) bands (ev): -22.2730 -22.2730 -10.1252 -10.1252 -9.6393 -9.6393 -8.7967 -8.7967 -6.8774 -6.8774 -6.7692 -6.7692 1.1410 1.1410 1.2109 1.2109 1.3897 1.3897 2.1261 2.1261 2.3449 2.3449 2.4437 2.4437 8.9485 8.9485 8.9743 8.9743 9.1414 9.1414 10.7060 10.7060 k = 0.2500 0.1443 0.1021 ( 3521 PWs) bands (ev): -22.2725 -22.2725 -10.1303 -10.1303 -9.6510 -9.6510 -8.7895 -8.7895 -6.8792 -6.8792 -6.7602 -6.7602 1.1598 1.1598 1.2297 1.2297 1.4253 1.4253 2.0942 2.0942 2.3246 2.3246 2.4268 2.4268 8.9713 8.9713 8.9993 8.9993 9.2015 9.2015 10.6975 10.6975 k = 0.2632 0.1519 0.1074 ( 3518 PWs) bands (ev): -22.2720 -22.2720 -10.1350 -10.1350 -9.6630 -9.6630 -8.7824 -8.7824 -6.8810 -6.8810 -6.7511 -6.7511 1.1790 1.1790 1.2489 1.2489 1.4609 1.4609 2.0625 2.0625 2.3044 2.3044 2.4098 2.4098 8.9932 8.9932 9.0235 9.0235 9.2565 9.2565 10.7006 10.7006 k = 0.2763 0.1595 0.1128 ( 3518 PWs) bands (ev): -22.2716 -22.2716 -10.1393 -10.1393 -9.6753 -9.6753 -8.7755 -8.7755 -6.8828 -6.8828 -6.7419 -6.7419 1.1983 1.1983 1.2682 1.2682 1.4963 1.4963 2.0314 2.0314 2.2843 2.2843 2.3927 2.3927 9.0142 9.0142 9.0467 9.0467 9.3061 9.3061 10.7151 10.7151 k = 0.2895 0.1671 0.1182 ( 3512 PWs) bands (ev): -22.2711 -22.2711 -10.1432 -10.1432 -9.6877 -9.6877 -8.7688 -8.7688 -6.8846 -6.8846 -6.7327 -6.7327 1.2177 1.2177 1.2876 1.2876 1.5311 1.5311 2.0011 2.0011 2.2644 2.2644 2.3756 2.3756 9.0340 9.0340 9.0688 9.0688 9.3501 9.3501 10.7398 10.7398 k = 0.3026 0.1747 0.1235 ( 3518 PWs) bands (ev): -22.2706 -22.2706 -10.1467 -10.1467 -9.7002 -9.7002 -8.7623 -8.7623 -6.8864 -6.8864 -6.7235 -6.7235 1.2371 1.2371 1.3070 1.3070 1.5651 1.5651 1.9718 1.9718 2.2447 2.2447 2.3587 2.3587 9.0525 9.0525 9.0895 9.0895 9.3890 9.3890 10.7725 10.7725 k = 0.3158 0.1823 0.1289 ( 3518 PWs) bands (ev): -22.2702 -22.2702 -10.1497 -10.1497 -9.7126 -9.7126 -8.7561 -8.7561 -6.8881 -6.8881 -6.7144 -6.7144 1.2563 1.2563 1.3262 1.3262 1.5980 1.5980 1.9440 1.9440 2.2253 2.2253 2.3420 2.3420 9.0696 9.0696 9.1088 9.1088 9.4237 9.4237 10.8098 10.8098 k = 0.3289 0.1899 0.1343 ( 3512 PWs) bands (ev): -22.2697 -22.2697 -10.1522 -10.1522 -9.7249 -9.7249 -8.7503 -8.7503 -6.8897 -6.8897 -6.7056 -6.7056 1.2753 1.2753 1.3450 1.3450 1.6292 1.6292 1.9179 1.9179 2.2063 2.2063 2.3257 2.3257 9.0854 9.0854 9.1264 9.1264 9.4552 9.4552 10.8468 10.8468 k = 0.3421 0.1975 0.1397 ( 3506 PWs) bands (ev): -22.2693 -22.2693 -10.1544 -10.1544 -9.7369 -9.7369 -8.7448 -8.7448 -6.8913 -6.8913 -6.6969 -6.6969 1.2939 1.2939 1.3635 1.3635 1.6585 1.6585 1.8939 1.8939 2.1878 2.1878 2.3099 2.3099 9.0996 9.0996 9.1424 9.1424 9.4847 9.4847 10.8765 10.8765 k = 0.3553 0.2051 0.1450 ( 3506 PWs) bands (ev): -22.2689 -22.2689 -10.1561 -10.1561 -9.7485 -9.7485 -8.7397 -8.7397 -6.8927 -6.8927 -6.6887 -6.6887 1.3119 1.3119 1.3813 1.3813 1.6850 1.6850 1.8726 1.8726 2.1699 2.1699 2.2945 2.2945 9.1124 9.1124 9.1567 9.1567 9.5134 9.5134 10.8912 10.8912 k = 0.3684 0.2127 0.1504 ( 3507 PWs) bands (ev): -22.2685 -22.2685 -10.1574 -10.1574 -9.7596 -9.7596 -8.7350 -8.7350 -6.8941 -6.8941 -6.6808 -6.6808 1.3291 1.3291 1.3984 1.3984 1.7079 1.7079 1.8550 1.8550 2.1527 2.1527 2.2799 2.2799 9.1237 9.1237 9.1694 9.1694 9.5423 9.5423 10.8843 10.8843 k = 0.3816 0.2203 0.1558 ( 3501 PWs) bands (ev): -22.2682 -22.2682 -10.1584 -10.1584 -9.7701 -9.7701 -8.7307 -8.7307 -6.8954 -6.8954 -6.6735 -6.6735 1.3455 1.3455 1.4146 1.4146 1.7255 1.7255 1.8426 1.8426 2.1363 2.1363 2.2661 2.2661 9.1336 9.1336 9.1803 9.1803 9.5721 9.5721 10.8541 10.8541 k = 0.3947 0.2279 0.1612 ( 3507 PWs) bands (ev): -22.2679 -22.2679 -10.1591 -10.1591 -9.7799 -9.7799 -8.7268 -8.7268 -6.8966 -6.8966 -6.6667 -6.6667 1.3608 1.3608 1.4297 1.4297 1.7358 1.7358 1.8373 1.8373 2.1210 2.1210 2.2532 2.2532 9.1421 9.1421 9.1897 9.1897 9.6035 9.6035 10.8052 10.8052 k = 0.4079 0.2355 0.1665 ( 3507 PWs) bands (ev): -22.2676 -22.2676 -10.1595 -10.1595 -9.7889 -9.7889 -8.7233 -8.7233 -6.8976 -6.8976 -6.6605 -6.6605 1.3749 1.3749 1.4436 1.4436 1.7381 1.7381 1.8397 1.8397 2.1068 2.1068 2.2414 2.2414 9.1494 9.1494 9.1976 9.1976 9.6366 9.6366 10.7441 10.7441 k = 0.4211 0.2431 0.1719 ( 3510 PWs) bands (ev): -22.2674 -22.2674 -10.1597 -10.1597 -9.7970 -9.7970 -8.7203 -8.7203 -6.8985 -6.8985 -6.6550 -6.6550 1.3875 1.3875 1.4561 1.4561 1.7348 1.7348 1.8475 1.8475 2.0939 2.0939 2.2308 2.2308 9.1554 9.1554 9.2042 9.2042 9.6714 9.6714 10.6772 10.6772 k = 0.4342 0.2507 0.1773 ( 3510 PWs) bands (ev): -22.2671 -22.2671 -10.1598 -10.1598 -9.8040 -9.8040 -8.7178 -8.7178 -6.8993 -6.8993 -6.6503 -6.6503 1.3985 1.3985 1.4670 1.4670 1.7291 1.7291 1.8573 1.8573 2.0826 2.0826 2.2215 2.2215 9.1604 9.1604 9.2095 9.2095 9.7073 9.7073 10.6093 10.6093 k = 0.4474 0.2583 0.1826 ( 3516 PWs) bands (ev): -22.2670 -22.2670 -10.1597 -10.1597 -9.8099 -9.8099 -8.7157 -8.7157 -6.9000 -6.9000 -6.6464 -6.6464 1.4077 1.4077 1.4762 1.4762 1.7230 1.7230 1.8669 1.8669 2.0730 2.0730 2.2137 2.2137 9.1642 9.1642 9.2136 9.2136 9.7432 9.7432 10.5443 10.5443 k = 0.4605 0.2659 0.1880 ( 3510 PWs) bands (ev): -22.2668 -22.2668 -10.1596 -10.1596 -9.8146 -9.8146 -8.7141 -8.7141 -6.9005 -6.9005 -6.6433 -6.6433 1.4150 1.4150 1.4835 1.4835 1.7176 1.7176 1.8751 1.8751 2.0653 2.0653 2.2075 2.2075 9.1672 9.1672 9.2167 9.2167 9.7771 9.7771 10.4862 10.4862 k = 0.4737 0.2735 0.1934 ( 3516 PWs) bands (ev): -22.2667 -22.2667 -10.1595 -10.1595 -9.8180 -9.8180 -8.7129 -8.7129 -6.9009 -6.9009 -6.6410 -6.6410 1.4202 1.4202 1.4888 1.4888 1.7136 1.7136 1.8813 1.8813 2.0597 2.0597 2.2030 2.2030 9.1692 9.1692 9.2188 9.2188 9.8061 9.8061 10.4392 10.4392 k = 0.4868 0.2811 0.1988 ( 3516 PWs) bands (ev): -22.2667 -22.2667 -10.1594 -10.1594 -9.8200 -9.8200 -8.7122 -8.7122 -6.9011 -6.9011 -6.6397 -6.6397 1.4234 1.4234 1.4920 1.4920 1.7111 1.7111 1.8851 1.8851 2.0562 2.0562 2.2003 2.2003 9.1704 9.1704 9.2201 9.2201 9.8262 9.8262 10.4081 10.4081 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -22.2666 -22.2666 -10.1594 -10.1594 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6392 -6.6392 1.4245 1.4245 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2205 9.2205 9.8335 9.8335 10.3971 10.3971 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -22.2666 -22.2666 -10.1594 -10.1594 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6392 -6.6392 1.4245 1.4245 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2205 9.2205 9.8335 9.8335 10.3971 10.3971 k = 0.5046 0.2753 0.2117 ( 3506 PWs) bands (ev): -22.2666 -22.2666 -10.1592 -10.1592 -9.8214 -9.8214 -8.7116 -8.7116 -6.9009 -6.9009 -6.6394 -6.6394 1.4242 1.4242 1.4925 1.4925 1.7062 1.7062 1.8893 1.8893 2.0570 2.0570 2.2007 2.2007 9.1697 9.1697 9.2195 9.2195 9.8330 9.8330 10.3997 10.3997 k = 0.5093 0.2619 0.2192 ( 3518 PWs) bands (ev): -22.2666 -22.2666 -10.1587 -10.1587 -9.8233 -9.8233 -8.7107 -8.7107 -6.9000 -6.9000 -6.6400 -6.6400 1.4232 1.4232 1.4910 1.4910 1.6943 1.6943 1.8975 1.8975 2.0623 2.0623 2.2046 2.2046 9.1652 9.1652 9.2176 9.2176 9.8316 9.8316 10.4068 10.4068 k = 0.5139 0.2486 0.2268 ( 3523 PWs) bands (ev): -22.2666 -22.2666 -10.1578 -10.1578 -9.8264 -9.8264 -8.7091 -8.7091 -6.8986 -6.8986 -6.6410 -6.6410 1.4210 1.4210 1.4893 1.4893 1.6763 1.6763 1.9107 1.9107 2.0696 2.0696 2.2116 2.2116 9.1549 9.1549 9.2180 9.2180 9.8294 9.8294 10.4170 10.4170 k = 0.5185 0.2352 0.2344 ( 3519 PWs) bands (ev): -22.2665 -22.2665 -10.1566 -10.1566 -9.8307 -9.8307 -8.7070 -8.7070 -6.8967 -6.8967 -6.6423 -6.6423 1.4168 1.4168 1.4884 1.4884 1.6537 1.6537 1.9282 1.9282 2.0771 2.0771 2.2219 2.2219 9.1379 9.1379 9.2223 9.2223 9.8264 9.8264 10.4279 10.4279 k = 0.5231 0.2219 0.2419 ( 3517 PWs) bands (ev): -22.2664 -22.2664 -10.1551 -10.1551 -9.8360 -9.8360 -8.7043 -8.7043 -6.8943 -6.8943 -6.6439 -6.6439 1.4100 1.4100 1.4891 1.4891 1.6284 1.6284 1.9492 1.9492 2.0835 2.0835 2.2354 2.2354 9.1152 9.1152 9.2305 9.2305 9.8227 9.8227 10.4367 10.4367 k = 0.5278 0.2085 0.2495 ( 3521 PWs) bands (ev): -22.2663 -22.2663 -10.1534 -10.1534 -9.8424 -9.8424 -8.7012 -8.7012 -6.8915 -6.8915 -6.6458 -6.6458 1.4002 1.4002 1.4916 1.4916 1.6020 1.6020 1.9732 1.9732 2.0882 2.0882 2.2520 2.2520 9.0884 9.0884 9.2419 9.2419 9.8185 9.8185 10.4409 10.4409 k = 0.5324 0.1951 0.2570 ( 3517 PWs) bands (ev): -22.2662 -22.2662 -10.1513 -10.1513 -9.8496 -9.8496 -8.6977 -8.6977 -6.8883 -6.8883 -6.6480 -6.6480 1.3874 1.3874 1.4953 1.4953 1.5765 1.5765 1.9994 1.9994 2.0913 2.0913 2.2708 2.2708 9.0589 9.0589 9.2560 9.2560 9.8138 9.8138 10.4387 10.4387 k = 0.5370 0.1818 0.2646 ( 3513 PWs) bands (ev): -22.2660 -22.2660 -10.1491 -10.1491 -9.8576 -9.8576 -8.6939 -8.6939 -6.8847 -6.8847 -6.6502 -6.6502 1.3713 1.3713 1.4984 1.4984 1.5545 1.5545 2.0271 2.0271 2.0932 2.0932 2.2912 2.2912 9.0276 9.0276 9.2725 9.2725 9.8087 9.8087 10.4294 10.4294 k = 0.5417 0.1684 0.2722 ( 3516 PWs) bands (ev): -22.2659 -22.2659 -10.1467 -10.1467 -9.8661 -9.8661 -8.6898 -8.6898 -6.8810 -6.8810 -6.6525 -6.6525 1.3519 1.3519 1.4966 1.4966 1.5415 1.5415 2.0544 2.0544 2.0956 2.0956 2.3125 2.3125 8.9954 8.9954 9.2912 9.2912 9.8033 9.8033 10.4130 10.4130 k = 0.5463 0.1550 0.2797 ( 3515 PWs) bands (ev): -22.2657 -22.2657 -10.1442 -10.1442 -9.8751 -9.8751 -8.6857 -8.6857 -6.8771 -6.8771 -6.6548 -6.6548 1.3292 1.3292 1.4864 1.4864 1.5413 1.5413 2.0747 2.0747 2.1050 2.1050 2.3341 2.3341 8.9629 8.9629 9.3119 9.3119 9.7978 9.7978 10.3902 10.3902 k = 0.5509 0.1417 0.2873 ( 3517 PWs) bands (ev): -22.2656 -22.2656 -10.1418 -10.1418 -9.8843 -9.8843 -8.6815 -8.6815 -6.8733 -6.8733 -6.6570 -6.6570 1.3033 1.3033 1.4733 1.4733 1.5488 1.5488 2.0801 2.0801 2.1291 2.1291 2.3556 2.3556 8.9306 8.9306 9.3344 9.3344 9.7922 9.7922 10.3622 10.3622 k = 0.5556 0.1283 0.2948 ( 3517 PWs) bands (ev): -22.2654 -22.2654 -10.1394 -10.1394 -9.8935 -9.8935 -8.6773 -8.6773 -6.8695 -6.8695 -6.6588 -6.6588 1.2748 1.2748 1.4613 1.4613 1.5594 1.5594 2.0795 2.0795 2.1589 2.1589 2.3769 2.3769 8.8989 8.8989 9.3586 9.3586 9.7864 9.7864 10.3302 10.3302 k = 0.5602 0.1149 0.3024 ( 3513 PWs) bands (ev): -22.2652 -22.2652 -10.1372 -10.1372 -9.9026 -9.9026 -8.6732 -8.6732 -6.8660 -6.8660 -6.6603 -6.6603 1.2443 1.2443 1.4517 1.4517 1.5716 1.5716 2.0774 2.0774 2.1897 2.1897 2.3977 2.3977 8.8680 8.8680 9.3841 9.3841 9.7805 9.7805 10.2952 10.2952 k = 0.5648 0.1016 0.3100 ( 3513 PWs) bands (ev): -22.2650 -22.2650 -10.1354 -10.1354 -9.9112 -9.9112 -8.6693 -8.6693 -6.8629 -6.8629 -6.6614 -6.6614 1.2127 1.2127 1.4445 1.4445 1.5845 1.5845 2.0749 2.0749 2.2202 2.2202 2.4180 2.4180 8.8381 8.8381 9.4108 9.4108 9.7744 9.7744 10.2586 10.2586 k = 0.5694 0.0882 0.3175 ( 3507 PWs) bands (ev): -22.2648 -22.2648 -10.1341 -10.1341 -9.9191 -9.9191 -8.6657 -8.6657 -6.8603 -6.8603 -6.6618 -6.6618 1.1805 1.1805 1.4394 1.4394 1.5977 1.5977 2.0724 2.0724 2.2495 2.2495 2.4380 2.4380 8.8093 8.8093 9.4384 9.4384 9.7678 9.7678 10.2215 10.2215 k = 0.5741 0.0748 0.3251 ( 3516 PWs) bands (ev): -22.2646 -22.2646 -10.1335 -10.1335 -9.9261 -9.9261 -8.6623 -8.6623 -6.8584 -6.8584 -6.6615 -6.6615 1.1484 1.1484 1.4362 1.4362 1.6109 1.6109 2.0703 2.0703 2.2772 2.2772 2.4576 2.4576 8.7819 8.7819 9.4666 9.4666 9.7605 9.7605 10.1852 10.1852 k = 0.5787 0.0615 0.3326 ( 3525 PWs) bands (ev): -22.2644 -22.2644 -10.1338 -10.1338 -9.9319 -9.9319 -8.6593 -8.6593 -6.8572 -6.8572 -6.6604 -6.6604 1.1168 1.1168 1.4347 1.4347 1.6236 1.6236 2.0688 2.0688 2.3027 2.3027 2.4772 2.4772 8.7559 8.7559 9.4950 9.4950 9.7521 9.7521 10.1510 10.1510 k = 0.5833 0.0481 0.3402 ( 3521 PWs) bands (ev): -22.2642 -22.2642 -10.1350 -10.1350 -9.9362 -9.9362 -8.6567 -8.6567 -6.8568 -6.8568 -6.6586 -6.6586 1.0859 1.0859 1.4346 1.4346 1.6356 1.6356 2.0684 2.0684 2.3255 2.3255 2.4967 2.4967 8.7313 8.7313 9.5230 9.5230 9.7424 9.7424 10.1200 10.1200 k = 0.5880 0.0347 0.3478 ( 3525 PWs) bands (ev): -22.2641 -22.2641 -10.1373 -10.1373 -9.9390 -9.9390 -8.6545 -8.6545 -6.8572 -6.8572 -6.6559 -6.6559 1.0561 1.0561 1.4359 1.4359 1.6465 1.6465 2.0692 2.0692 2.3454 2.3454 2.5162 2.5162 8.7081 8.7081 9.5497 9.5497 9.7314 9.7314 10.0936 10.0936 k = 0.5926 0.0214 0.3553 ( 3521 PWs) bands (ev): -22.2639 -22.2639 -10.1408 -10.1408 -9.9401 -9.9401 -8.6527 -8.6527 -6.8584 -6.8584 -6.6526 -6.6526 1.0277 1.0277 1.4382 1.4382 1.6559 1.6559 2.0716 2.0716 2.3622 2.3622 2.5355 2.5355 8.6865 8.6865 9.5735 9.5735 9.7201 9.7201 10.0725 10.0725 k = 0.5972 0.0080 0.3629 ( 3515 PWs) bands (ev): -22.2637 -22.2637 -10.1453 -10.1453 -9.9395 -9.9395 -8.6515 -8.6515 -6.8603 -6.8603 -6.6486 -6.6486 1.0009 1.0009 1.4415 1.4415 1.6635 1.6635 2.0757 2.0757 2.3760 2.3760 2.5545 2.5545 8.6664 8.6664 9.5916 9.5916 9.7113 9.7113 10.0572 10.0572 k = 0.6019-0.0053 0.3704 ( 3509 PWs) bands (ev): -22.2636 -22.2636 -10.1508 -10.1508 -9.9373 -9.9373 -8.6506 -8.6506 -6.8629 -6.8629 -6.6441 -6.6441 0.9757 0.9757 1.4456 1.4456 1.6691 1.6691 2.0818 2.0818 2.3871 2.3871 2.5726 2.5726 8.6478 8.6478 9.5995 9.5995 9.7095 9.7095 10.0475 10.0475 k = 0.6065-0.0187 0.3780 ( 3511 PWs) bands (ev): -22.2634 -22.2634 -10.1570 -10.1570 -9.9337 -9.9337 -8.6503 -8.6503 -6.8660 -6.8660 -6.6392 -6.6392 0.9525 0.9525 1.4503 1.4503 1.6725 1.6725 2.0900 2.0900 2.3957 2.3957 2.5895 2.5895 8.6307 8.6307 9.5950 9.5950 9.7176 9.7176 10.0429 10.0429 k = 0.6111-0.0321 0.3856 ( 3515 PWs) bands (ev): -22.2633 -22.2633 -10.1639 -10.1639 -9.9286 -9.9286 -8.6505 -8.6505 -6.8696 -6.8696 -6.6341 -6.6341 0.9314 0.9314 1.4555 1.4555 1.6735 1.6735 2.1003 2.1003 2.4022 2.4022 2.6047 2.6047 8.6150 8.6150 9.5818 9.5818 9.7325 9.7325 10.0426 10.0426 k = 0.6157-0.0454 0.3931 ( 3509 PWs) bands (ev): -22.2632 -22.2632 -10.1711 -10.1711 -9.9224 -9.9224 -8.6511 -8.6511 -6.8736 -6.8736 -6.6288 -6.6288 0.9124 0.9124 1.4609 1.4609 1.6723 1.6723 2.1126 2.1126 2.4070 2.4070 2.6177 2.6177 8.6007 8.6007 9.5650 9.5650 9.7500 9.7500 10.0459 10.0459 k = 0.6204-0.0588 0.4007 ( 3506 PWs) bands (ev): -22.2631 -22.2631 -10.1785 -10.1785 -9.9151 -9.9151 -8.6522 -8.6522 -6.8778 -6.8778 -6.6236 -6.6236 0.8958 0.8958 1.4663 1.4663 1.6688 1.6688 2.1267 2.1267 2.4104 2.4104 2.6282 2.6282 8.5878 8.5878 9.5481 9.5481 9.7674 9.7674 10.0519 10.0519 k = 0.6250-0.0722 0.4082 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.6250-0.0722 0.4082 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.6172-0.0677 0.4210 ( 3504 PWs) bands (ev): -22.2631 -22.2631 -10.1856 -10.1856 -9.9076 -9.9076 -8.6535 -8.6535 -6.8819 -6.8819 -6.6189 -6.6189 0.8821 0.8821 1.4684 1.4684 1.6665 1.6665 2.1413 2.1413 2.4136 2.4136 2.6357 2.6357 8.5776 8.5776 9.5332 9.5332 9.7817 9.7817 10.0570 10.0570 k = 0.6094-0.0631 0.4338 ( 3508 PWs) bands (ev): -22.2631 -22.2631 -10.1845 -10.1845 -9.9094 -9.9094 -8.6530 -8.6530 -6.8810 -6.8810 -6.6196 -6.6196 0.8836 0.8836 1.4595 1.4595 1.6754 1.6754 2.1379 2.1379 2.4161 2.4161 2.6355 2.6355 8.5821 8.5821 9.5337 9.5337 9.7774 9.7774 10.0481 10.0481 k = 0.6016-0.0586 0.4465 ( 3507 PWs) bands (ev): -22.2631 -22.2631 -10.1827 -10.1827 -9.9122 -9.9122 -8.6522 -8.6522 -6.8796 -6.8796 -6.6208 -6.6208 0.8860 0.8860 1.4462 1.4462 1.6888 1.6888 2.1325 2.1325 2.4200 2.4200 2.6351 2.6351 8.5894 8.5894 9.5344 9.5344 9.7704 9.7704 10.0338 10.0338 k = 0.5938-0.0541 0.4593 ( 3515 PWs) bands (ev): -22.2630 -22.2630 -10.1801 -10.1801 -9.9162 -9.9162 -8.6512 -8.6512 -6.8777 -6.8777 -6.6224 -6.6224 0.8894 0.8894 1.4301 1.4301 1.7052 1.7052 2.1253 2.1253 2.4250 2.4250 2.6347 2.6347 8.5995 8.5995 9.5353 9.5353 9.7612 9.7612 10.0147 10.0147 k = 0.5859-0.0496 0.4720 ( 3508 PWs) bands (ev): -22.2630 -22.2630 -10.1769 -10.1769 -9.9211 -9.9211 -8.6499 -8.6499 -6.8753 -6.8753 -6.6244 -6.6244 0.8936 0.8936 1.4123 1.4123 1.7234 1.7234 2.1164 2.1164 2.4307 2.4307 2.6343 2.6343 8.6118 8.6118 9.5366 9.5366 9.7500 9.7500 9.9915 9.9915 k = 0.5781-0.0451 0.4848 ( 3508 PWs) bands (ev): -22.2630 -22.2630 -10.1731 -10.1731 -9.9270 -9.9270 -8.6484 -8.6484 -6.8725 -6.8725 -6.6268 -6.6268 0.8985 0.8985 1.3939 1.3939 1.7427 1.7427 2.1061 2.1061 2.4369 2.4369 2.6341 2.6341 8.6263 8.6263 9.5381 9.5381 9.7375 9.7375 9.9649 9.9649 k = 0.5703-0.0406 0.4976 ( 3500 PWs) bands (ev): -22.2630 -22.2630 -10.1687 -10.1687 -9.9336 -9.9336 -8.6468 -8.6468 -6.8694 -6.8694 -6.6294 -6.6294 0.9039 0.9039 1.3754 1.3754 1.7627 1.7627 2.0947 2.0947 2.4430 2.4430 2.6341 2.6341 8.6423 8.6423 9.5399 9.5399 9.7242 9.7242 9.9359 9.9359 k = 0.5625-0.0361 0.5103 ( 3513 PWs) bands (ev): -22.2629 -22.2629 -10.1638 -10.1638 -9.9408 -9.9408 -8.6451 -8.6451 -6.8661 -6.8661 -6.6322 -6.6322 0.9097 0.9097 1.3574 1.3574 1.7829 1.7829 2.0823 2.0823 2.4487 2.4487 2.6345 2.6345 8.6593 8.6593 9.5421 9.5421 9.7108 9.7108 9.9053 9.9053 k = 0.5547-0.0316 0.5231 ( 3503 PWs) bands (ev): -22.2629 -22.2629 -10.1585 -10.1585 -9.9484 -9.9484 -8.6434 -8.6434 -6.8626 -6.8626 -6.6350 -6.6350 0.9156 0.9156 1.3403 1.3403 1.8031 1.8031 2.0689 2.0689 2.4539 2.4539 2.6353 2.6353 8.6767 8.6767 9.5445 9.5445 9.6980 9.6980 9.8739 9.8739 k = 0.5469-0.0271 0.5358 ( 3507 PWs) bands (ev): -22.2629 -22.2629 -10.1529 -10.1529 -9.9562 -9.9562 -8.6417 -8.6417 -6.8592 -6.8592 -6.6379 -6.6379 0.9215 0.9215 1.3246 1.3246 1.8232 1.8232 2.0549 2.0549 2.4583 2.4583 2.6365 2.6365 8.6939 8.6939 9.5473 9.5473 9.6866 9.6866 9.8425 9.8425 k = 0.5391-0.0226 0.5486 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1473 -10.1473 -9.9640 -9.9640 -8.6401 -8.6401 -6.8560 -6.8560 -6.6406 -6.6406 0.9270 0.9270 1.3107 1.3107 1.8430 1.8430 2.0402 2.0402 2.4617 2.4617 2.6381 2.6381 8.7100 8.7100 9.5505 9.5505 9.6774 9.6774 9.8119 9.8119 k = 0.5312-0.0180 0.5613 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.1419 -10.1419 -9.9713 -9.9713 -8.6388 -8.6388 -6.8531 -6.8531 -6.6430 -6.6430 0.9318 0.9318 1.2988 1.2988 1.8623 1.8623 2.0250 2.0250 2.4643 2.4643 2.6399 2.6399 8.7243 8.7243 9.5540 9.5540 9.6710 9.6710 9.7827 9.7827 k = 0.5234-0.0135 0.5741 ( 3498 PWs) bands (ev): -22.2628 -22.2628 -10.1370 -10.1370 -9.9778 -9.9778 -8.6376 -8.6376 -6.8506 -6.8506 -6.6451 -6.6451 0.9358 0.9358 1.2894 1.2894 1.8809 1.8809 2.0097 2.0097 2.4660 2.4660 2.6418 2.6418 8.7361 8.7361 9.5576 9.5576 9.6683 9.6683 9.7556 9.7556 k = 0.5156-0.0090 0.5869 ( 3497 PWs) bands (ev): -22.2628 -22.2628 -10.1330 -10.1330 -9.9831 -9.9831 -8.6367 -8.6367 -6.8487 -6.8487 -6.6466 -6.6466 0.9387 0.9387 1.2826 1.2826 1.8981 1.8981 1.9948 1.9948 2.4671 2.4671 2.6435 2.6435 8.7449 8.7449 9.5608 9.5608 9.6700 9.6700 9.7314 9.7314 k = 0.5078-0.0045 0.5996 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1304 -10.1304 -9.9866 -9.9866 -8.6362 -8.6362 -6.8475 -6.8475 -6.6476 -6.6476 0.9404 0.9404 1.2786 1.2786 1.9121 1.9121 1.9821 1.9821 2.4675 2.4675 2.6447 2.6447 8.7503 8.7503 9.5630 9.5630 9.6762 9.6762 9.7112 9.7112 k = 0.5000-0.0000 0.6124 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1294 -10.1294 -9.9878 -9.9878 -8.6360 -8.6360 -6.8471 -6.8471 -6.6480 -6.6480 0.9410 0.9410 1.2772 1.2772 1.9182 1.9182 1.9764 1.9764 2.4677 2.4677 2.6452 2.6452 8.7520 8.7520 9.5638 9.5638 9.6826 9.6826 9.7001 9.7001 k = 0.5000-0.0000 0.6124 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1294 -10.1294 -9.9878 -9.9878 -8.6360 -8.6360 -6.8471 -6.8471 -6.6480 -6.6480 0.9410 0.9410 1.2772 1.2772 1.9182 1.9182 1.9764 1.9764 2.4677 2.4677 2.6452 2.6452 8.7520 8.7520 9.5638 9.5638 9.6826 9.6826 9.7001 9.7001 k = 0.5000 0.0093 0.5992 ( 3504 PWs) bands (ev): -22.2628 -22.2628 -10.1293 -10.1293 -9.9877 -9.9877 -8.6361 -8.6361 -6.8470 -6.8470 -6.6482 -6.6482 0.9423 0.9423 1.2773 1.2773 1.9177 1.9177 1.9757 1.9757 2.4679 2.4679 2.6435 2.6435 8.7518 8.7518 9.5630 9.5630 9.6825 9.6825 9.7038 9.7038 k = 0.5000 0.0186 0.5860 ( 3502 PWs) bands (ev): -22.2628 -22.2628 -10.1288 -10.1288 -9.9874 -9.9874 -8.6363 -8.6363 -6.8468 -6.8468 -6.6488 -6.6488 0.9461 0.9461 1.2777 1.2777 1.9159 1.9159 1.9737 1.9737 2.4687 2.4687 2.6387 2.6387 8.7510 8.7510 9.5604 9.5604 9.6846 9.6846 9.7131 9.7131 k = 0.5000 0.0279 0.5729 ( 3508 PWs) bands (ev): -22.2628 -22.2628 -10.1281 -10.1281 -9.9868 -9.9868 -8.6368 -8.6368 -6.8466 -6.8466 -6.6498 -6.6498 0.9524 0.9524 1.2783 1.2783 1.9122 1.9122 1.9713 1.9713 2.4697 2.4697 2.6306 2.6306 8.7499 8.7499 9.5559 9.5559 9.6907 9.6907 9.7257 9.7257 k = 0.5000 0.0372 0.5597 ( 3508 PWs) bands (ev): -22.2629 -22.2629 -10.1272 -10.1272 -9.9859 -9.9859 -8.6374 -8.6374 -6.8462 -6.8462 -6.6511 -6.6511 0.9613 0.9613 1.2791 1.2791 1.9058 1.9058 1.9695 1.9695 2.4709 2.4709 2.6194 2.6194 8.7487 8.7487 9.5493 9.5493 9.7006 9.7006 9.7416 9.7416 k = 0.5000 0.0466 0.5465 ( 3512 PWs) bands (ev): -22.2630 -22.2630 -10.1261 -10.1261 -9.9846 -9.9846 -8.6382 -8.6382 -6.8459 -6.8459 -6.6527 -6.6527 0.9726 0.9726 1.2803 1.2803 1.8962 1.8962 1.9691 1.9691 2.4720 2.4720 2.6052 2.6052 8.7478 8.7478 9.5411 9.5411 9.7124 9.7124 9.7615 9.7615 k = 0.5000 0.0559 0.5334 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1250 -10.1250 -9.9828 -9.9828 -8.6393 -8.6393 -6.8455 -6.8455 -6.6545 -6.6545 0.9863 0.9863 1.2818 1.2818 1.8832 1.8832 1.9703 1.9703 2.4728 2.4728 2.5882 2.5882 8.7475 8.7475 9.5317 9.5317 9.7242 9.7242 9.7864 9.7864 k = 0.5000 0.0652 0.5202 ( 3518 PWs) bands (ev): -22.2632 -22.2632 -10.1240 -10.1240 -9.9804 -9.9804 -8.6406 -8.6406 -6.8453 -6.8453 -6.6565 -6.6565 1.0023 1.0023 1.2837 1.2837 1.8673 1.8673 1.9732 1.9732 2.4728 2.4728 2.5684 2.5684 8.7482 8.7482 9.5214 9.5214 9.7345 9.7345 9.8164 9.8164 k = 0.5000 0.0745 0.5070 ( 3520 PWs) bands (ev): -22.2634 -22.2634 -10.1232 -10.1232 -9.9774 -9.9774 -8.6421 -8.6421 -6.8452 -6.8452 -6.6584 -6.6584 1.0206 1.0206 1.2860 1.2860 1.8491 1.8491 1.9773 1.9773 2.4719 2.4719 2.5462 2.5462 8.7501 8.7501 9.5104 9.5104 9.7430 9.7430 9.8510 9.8510 k = 0.5000 0.0838 0.4938 ( 3518 PWs) bands (ev): -22.2635 -22.2635 -10.1227 -10.1227 -9.9736 -9.9736 -8.6439 -8.6439 -6.8453 -6.8453 -6.6603 -6.6603 1.0411 1.0411 1.2887 1.2887 1.8291 1.8291 1.9824 1.9824 2.4697 2.4697 2.5218 2.5218 8.7537 8.7537 9.4989 9.4989 9.7500 9.7500 9.8893 9.8893 k = 0.5000 0.0931 0.4807 ( 3518 PWs) bands (ev): -22.2637 -22.2637 -10.1226 -10.1226 -9.9689 -9.9689 -8.6460 -8.6460 -6.8457 -6.8457 -6.6621 -6.6621 1.0636 1.0636 1.2921 1.2921 1.8079 1.8079 1.9882 1.9882 2.4654 2.4654 2.4961 2.4961 8.7592 8.7592 9.4867 9.4867 9.7555 9.7555 9.9306 9.9306 k = 0.5000 0.1024 0.4675 ( 3528 PWs) bands (ev): -22.2638 -22.2638 -10.1228 -10.1228 -9.9634 -9.9634 -8.6484 -8.6484 -6.8465 -6.8465 -6.6635 -6.6635 1.0881 1.0881 1.2960 1.2960 1.7857 1.7857 1.9946 1.9946 2.4551 2.4551 2.4731 2.4731 8.7668 8.7668 9.4739 9.4739 9.7599 9.7599 9.9740 9.9740 k = 0.5000 0.1117 0.4543 ( 3526 PWs) bands (ev): -22.2640 -22.2640 -10.1236 -10.1236 -9.9571 -9.9571 -8.6510 -8.6510 -6.8478 -6.8478 -6.6646 -6.6646 1.1143 1.1143 1.3006 1.3006 1.7630 1.7630 2.0014 2.0014 2.4306 2.4306 2.4609 2.4609 8.7766 8.7766 9.4602 9.4602 9.7635 9.7635 10.0189 10.0189 k = 0.5000 0.1211 0.4412 ( 3524 PWs) bands (ev): -22.2642 -22.2642 -10.1247 -10.1247 -9.9499 -9.9499 -8.6540 -8.6540 -6.8495 -6.8495 -6.6653 -6.6653 1.1422 1.1422 1.3059 1.3059 1.7401 1.7401 2.0083 2.0083 2.3999 2.3999 2.4519 2.4519 8.7888 8.7888 9.4456 9.4456 9.7666 9.7666 10.0647 10.0647 k = 0.5000 0.1304 0.4280 ( 3530 PWs) bands (ev): -22.2644 -22.2644 -10.1263 -10.1263 -9.9420 -9.9420 -8.6572 -8.6572 -6.8516 -6.8516 -6.6655 -6.6655 1.1715 1.1715 1.3120 1.3120 1.7174 1.7174 2.0153 2.0153 2.3672 2.3672 2.4420 2.4420 8.8034 8.8034 9.4300 9.4300 9.7696 9.7696 10.1108 10.1108 k = 0.5000 0.1397 0.4148 ( 3536 PWs) bands (ev): -22.2646 -22.2646 -10.1283 -10.1283 -9.9335 -9.9335 -8.6607 -8.6607 -6.8543 -6.8543 -6.6652 -6.6652 1.2020 1.2020 1.3191 1.3191 1.6949 1.6949 2.0222 2.0222 2.3334 2.3334 2.4306 2.4306 8.8205 8.8205 9.4135 9.4135 9.7726 9.7726 10.1565 10.1565 k = 0.5000 0.1490 0.4017 ( 3536 PWs) bands (ev): -22.2648 -22.2648 -10.1305 -10.1305 -9.9244 -9.9244 -8.6644 -8.6644 -6.8573 -6.8573 -6.6644 -6.6644 1.2332 1.2332 1.3273 1.3273 1.6732 1.6732 2.0288 2.0288 2.2990 2.2990 2.4177 2.4177 8.8400 8.8400 9.3961 9.3961 9.7759 9.7759 10.2014 10.2014 k = 0.5000 0.1583 0.3885 ( 3530 PWs) bands (ev): -22.2650 -22.2650 -10.1330 -10.1330 -9.9149 -9.9149 -8.6684 -8.6684 -6.8608 -6.8608 -6.6632 -6.6632 1.2646 1.2646 1.3370 1.3370 1.6524 1.6524 2.0349 2.0349 2.2644 2.2644 2.4031 2.4031 8.8618 8.8618 9.3780 9.3780 9.7796 9.7796 10.2447 10.2447 k = 0.5000 0.1676 0.3753 ( 3530 PWs) bands (ev): -22.2652 -22.2652 -10.1356 -10.1356 -9.9052 -9.9052 -8.6725 -8.6725 -6.8645 -6.8645 -6.6616 -6.6616 1.2948 1.2948 1.3492 1.3492 1.6328 1.6328 2.0400 2.0400 2.2301 2.2301 2.3870 2.3870 8.8859 8.8859 9.3594 9.3594 9.7837 9.7837 10.2858 10.2858 k = 0.5000 0.1769 0.3622 ( 3522 PWs) bands (ev): -22.2654 -22.2654 -10.1383 -10.1383 -9.8954 -9.8954 -8.6767 -8.6767 -6.8685 -6.8685 -6.6597 -6.6597 1.3215 1.3215 1.3658 1.3658 1.6148 1.6148 2.0438 2.0438 2.1969 2.1969 2.3695 2.3695 8.9120 8.9120 9.3405 9.3405 9.7883 9.7883 10.3239 10.3239 k = 0.5000 0.1862 0.3490 ( 3522 PWs) bands (ev): -22.2656 -22.2656 -10.1411 -10.1411 -9.8856 -9.8856 -8.6810 -8.6810 -6.8725 -6.8725 -6.6575 -6.6575 1.3420 1.3420 1.3888 1.3888 1.5990 1.5990 2.0452 2.0452 2.1657 2.1657 2.3508 2.3508 8.9398 8.9398 9.3218 9.3218 9.7931 9.7931 10.3581 10.3581 k = 0.5000 0.1956 0.3358 ( 3522 PWs) bands (ev): -22.2657 -22.2657 -10.1438 -10.1438 -9.8760 -9.8760 -8.6853 -8.6853 -6.8766 -6.8766 -6.6552 -6.6552 1.3574 1.3574 1.4160 1.4160 1.5863 1.5863 2.0426 2.0426 2.1384 2.1384 2.3311 2.3311 8.9690 8.9690 9.3034 9.3034 9.7982 9.7982 10.3876 10.3876 k = 0.5000 0.2049 0.3226 ( 3514 PWs) bands (ev): -22.2659 -22.2659 -10.1464 -10.1464 -9.8668 -9.8668 -8.6896 -8.6896 -6.8807 -6.8807 -6.6528 -6.6528 1.3704 1.3704 1.4429 1.4429 1.5782 1.5782 2.0336 2.0336 2.1174 2.1174 2.3108 2.3108 8.9991 8.9991 9.2858 9.2858 9.8034 9.8034 10.4114 10.4114 k = 0.5000 0.2142 0.3095 ( 3516 PWs) bands (ev): -22.2660 -22.2660 -10.1489 -10.1489 -9.8580 -9.8580 -8.6937 -8.6937 -6.8845 -6.8845 -6.6504 -6.6504 1.3823 1.3823 1.4651 1.4651 1.5774 1.5774 2.0171 2.0171 2.1041 2.1041 2.2905 2.2905 9.0296 9.0296 9.2693 9.2693 9.8086 9.8086 10.4286 10.4286 k = 0.5000 0.2235 0.2963 ( 3514 PWs) bands (ev): -22.2662 -22.2662 -10.1512 -10.1512 -9.8499 -9.8499 -8.6975 -8.6975 -6.8881 -6.8881 -6.6481 -6.6481 1.3931 1.3931 1.4791 1.4791 1.5867 1.5867 1.9953 1.9953 2.0962 2.0962 2.2707 2.2707 9.0597 9.0597 9.2543 9.2543 9.8136 9.8136 10.4385 10.4385 k = 0.5000 0.2328 0.2831 ( 3512 PWs) bands (ev): -22.2663 -22.2663 -10.1533 -10.1533 -9.8426 -9.8426 -8.7010 -8.7010 -6.8914 -6.8914 -6.6459 -6.6459 1.4029 1.4029 1.4850 1.4850 1.6054 1.6054 1.9718 1.9718 2.0903 2.0903 2.2521 2.2521 9.0886 9.0886 9.2411 9.2411 9.8183 9.8183 10.4409 10.4409 k = 0.5000 0.2421 0.2700 ( 3514 PWs) bands (ev): -22.2664 -22.2664 -10.1551 -10.1551 -9.8362 -9.8362 -8.7042 -8.7042 -6.8942 -6.8942 -6.6440 -6.6440 1.4110 1.4110 1.4869 1.4869 1.6291 1.6291 1.9490 1.9490 2.0844 2.0844 2.2357 2.2357 9.1150 9.1150 9.2302 9.2302 9.8226 9.8226 10.4369 10.4369 k = 0.5000 0.2514 0.2568 ( 3508 PWs) bands (ev): -22.2665 -22.2665 -10.1566 -10.1566 -9.8308 -9.8308 -8.7069 -8.7069 -6.8967 -6.8967 -6.6423 -6.6423 1.4170 1.4170 1.4878 1.4878 1.6536 1.6536 1.9284 1.9284 2.0774 2.0774 2.2221 2.2221 9.1377 9.1377 9.2222 9.2222 9.8263 9.8263 10.4281 10.4281 k = 0.5000 0.2607 0.2436 ( 3516 PWs) bands (ev): -22.2666 -22.2666 -10.1578 -10.1578 -9.8264 -9.8264 -8.7091 -8.7091 -6.8986 -6.8986 -6.6410 -6.6410 1.4210 1.4210 1.4892 1.4892 1.6760 1.6760 1.9109 1.9109 2.0697 2.0697 2.2117 2.2117 9.1547 9.1547 9.2179 9.2179 9.8294 9.8294 10.4172 10.4172 k = 0.5000 0.2701 0.2305 ( 3518 PWs) bands (ev): -22.2666 -22.2666 -10.1587 -10.1587 -9.8233 -9.8233 -8.7107 -8.7107 -6.9000 -6.9000 -6.6400 -6.6400 1.4232 1.4232 1.4910 1.4910 1.6942 1.6942 1.8977 1.8977 2.0624 2.0624 2.2047 2.2047 9.1651 9.1651 9.2176 9.2176 9.8316 9.8316 10.4069 10.4069 k = 0.5000 0.2794 0.2173 ( 3506 PWs) bands (ev): -22.2666 -22.2666 -10.1592 -10.1592 -9.8214 -9.8214 -8.7116 -8.7116 -6.9009 -6.9009 -6.6394 -6.6394 1.4242 1.4242 1.4925 1.4925 1.7061 1.7061 1.8893 1.8893 2.0570 2.0570 2.2007 2.2007 9.1697 9.1697 9.2194 9.2194 9.8330 9.8330 10.3997 10.3997 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -22.2666 -22.2666 -10.1594 -10.1594 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6392 -6.6392 1.4245 1.4245 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2205 9.2205 9.8335 9.8335 10.3971 10.3971 k = 0.5000 0.2887 0.2041 ( 3498 PWs) bands (ev): -22.2666 -22.2666 -10.1594 -10.1594 -9.8207 -9.8207 -8.7120 -8.7120 -6.9012 -6.9012 -6.6392 -6.6392 1.4245 1.4245 1.4931 1.4931 1.7103 1.7103 1.8865 1.8865 2.0551 2.0551 2.1994 2.1994 9.1708 9.1708 9.2205 9.2205 9.8335 9.8335 10.3971 10.3971 k = 0.4954 0.2860 0.2192 ( 3506 PWs) bands (ev): -22.2666 -22.2666 -10.1592 -10.1592 -9.8214 -9.8214 -8.7116 -8.7116 -6.9009 -6.9009 -6.6394 -6.6394 1.4242 1.4242 1.4925 1.4925 1.7062 1.7062 1.8893 1.8893 2.0570 2.0570 2.2007 2.2007 9.1697 9.1697 9.2195 9.2195 9.8330 9.8330 10.3997 10.3997 k = 0.4907 0.2833 0.2344 ( 3518 PWs) bands (ev): -22.2666 -22.2666 -10.1587 -10.1587 -9.8233 -9.8233 -8.7107 -8.7107 -6.9000 -6.9000 -6.6400 -6.6400 1.4232 1.4232 1.4910 1.4910 1.6943 1.6943 1.8975 1.8975 2.0623 2.0623 2.2046 2.2046 9.1652 9.1652 9.2176 9.2176 9.8316 9.8316 10.4068 10.4068 k = 0.4861 0.2807 0.2495 ( 3523 PWs) bands (ev): -22.2666 -22.2666 -10.1578 -10.1578 -9.8264 -9.8264 -8.7091 -8.7091 -6.8986 -6.8986 -6.6410 -6.6410 1.4210 1.4210 1.4893 1.4893 1.6763 1.6763 1.9107 1.9107 2.0696 2.0696 2.2116 2.2116 9.1549 9.1549 9.2180 9.2180 9.8294 9.8294 10.4170 10.4170 k = 0.4815 0.2780 0.2646 ( 3519 PWs) bands (ev): -22.2665 -22.2665 -10.1566 -10.1566 -9.8307 -9.8307 -8.7070 -8.7070 -6.8967 -6.8967 -6.6423 -6.6423 1.4168 1.4168 1.4884 1.4884 1.6537 1.6537 1.9282 1.9282 2.0771 2.0771 2.2219 2.2219 9.1379 9.1379 9.2223 9.2223 9.8264 9.8264 10.4279 10.4279 k = 0.4769 0.2753 0.2797 ( 3517 PWs) bands (ev): -22.2664 -22.2664 -10.1551 -10.1551 -9.8360 -9.8360 -8.7043 -8.7043 -6.8943 -6.8943 -6.6439 -6.6439 1.4100 1.4100 1.4891 1.4891 1.6284 1.6284 1.9492 1.9492 2.0835 2.0835 2.2354 2.2354 9.1152 9.1152 9.2305 9.2305 9.8227 9.8227 10.4367 10.4367 k = 0.4722 0.2726 0.2948 ( 3521 PWs) bands (ev): -22.2663 -22.2663 -10.1534 -10.1534 -9.8424 -9.8424 -8.7012 -8.7012 -6.8915 -6.8915 -6.6458 -6.6458 1.4002 1.4002 1.4916 1.4916 1.6020 1.6020 1.9732 1.9732 2.0882 2.0882 2.2520 2.2520 9.0884 9.0884 9.2419 9.2419 9.8185 9.8185 10.4409 10.4409 k = 0.4676 0.2700 0.3100 ( 3517 PWs) bands (ev): -22.2662 -22.2662 -10.1513 -10.1513 -9.8496 -9.8496 -8.6977 -8.6977 -6.8883 -6.8883 -6.6480 -6.6480 1.3874 1.3874 1.4953 1.4953 1.5765 1.5765 1.9994 1.9994 2.0913 2.0913 2.2708 2.2708 9.0589 9.0589 9.2560 9.2560 9.8138 9.8138 10.4387 10.4387 k = 0.4630 0.2673 0.3251 ( 3513 PWs) bands (ev): -22.2660 -22.2660 -10.1491 -10.1491 -9.8576 -9.8576 -8.6939 -8.6939 -6.8847 -6.8847 -6.6502 -6.6502 1.3713 1.3713 1.4984 1.4984 1.5545 1.5545 2.0271 2.0271 2.0932 2.0932 2.2912 2.2912 9.0276 9.0276 9.2725 9.2725 9.8087 9.8087 10.4294 10.4294 k = 0.4583 0.2646 0.3402 ( 3516 PWs) bands (ev): -22.2659 -22.2659 -10.1467 -10.1467 -9.8661 -9.8661 -8.6898 -8.6898 -6.8810 -6.8810 -6.6525 -6.6525 1.3519 1.3519 1.4966 1.4966 1.5415 1.5415 2.0544 2.0544 2.0956 2.0956 2.3125 2.3125 8.9954 8.9954 9.2912 9.2912 9.8033 9.8033 10.4130 10.4130 k = 0.4537 0.2619 0.3553 ( 3515 PWs) bands (ev): -22.2657 -22.2657 -10.1442 -10.1442 -9.8751 -9.8751 -8.6857 -8.6857 -6.8771 -6.8771 -6.6548 -6.6548 1.3292 1.3292 1.4864 1.4864 1.5413 1.5413 2.0747 2.0747 2.1050 2.1050 2.3341 2.3341 8.9629 8.9629 9.3119 9.3119 9.7978 9.7978 10.3902 10.3902 k = 0.4491 0.2593 0.3704 ( 3517 PWs) bands (ev): -22.2656 -22.2656 -10.1418 -10.1418 -9.8843 -9.8843 -8.6815 -8.6815 -6.8733 -6.8733 -6.6570 -6.6570 1.3033 1.3033 1.4733 1.4733 1.5488 1.5488 2.0801 2.0801 2.1291 2.1291 2.3556 2.3556 8.9306 8.9306 9.3344 9.3344 9.7922 9.7922 10.3622 10.3622 k = 0.4444 0.2566 0.3856 ( 3517 PWs) bands (ev): -22.2654 -22.2654 -10.1394 -10.1394 -9.8935 -9.8935 -8.6773 -8.6773 -6.8695 -6.8695 -6.6588 -6.6588 1.2748 1.2748 1.4613 1.4613 1.5594 1.5594 2.0795 2.0795 2.1589 2.1589 2.3769 2.3769 8.8989 8.8989 9.3586 9.3586 9.7864 9.7864 10.3302 10.3302 k = 0.4398 0.2539 0.4007 ( 3513 PWs) bands (ev): -22.2652 -22.2652 -10.1372 -10.1372 -9.9026 -9.9026 -8.6732 -8.6732 -6.8660 -6.8660 -6.6603 -6.6603 1.2443 1.2443 1.4517 1.4517 1.5716 1.5716 2.0774 2.0774 2.1897 2.1897 2.3977 2.3977 8.8680 8.8680 9.3841 9.3841 9.7805 9.7805 10.2952 10.2952 k = 0.4352 0.2513 0.4158 ( 3513 PWs) bands (ev): -22.2650 -22.2650 -10.1354 -10.1354 -9.9112 -9.9112 -8.6693 -8.6693 -6.8629 -6.8629 -6.6614 -6.6614 1.2127 1.2127 1.4445 1.4445 1.5845 1.5845 2.0749 2.0749 2.2202 2.2202 2.4180 2.4180 8.8381 8.8381 9.4108 9.4108 9.7744 9.7744 10.2586 10.2586 k = 0.4306 0.2486 0.4309 ( 3507 PWs) bands (ev): -22.2648 -22.2648 -10.1341 -10.1341 -9.9191 -9.9191 -8.6657 -8.6657 -6.8603 -6.8603 -6.6618 -6.6618 1.1805 1.1805 1.4394 1.4394 1.5977 1.5977 2.0724 2.0724 2.2495 2.2495 2.4380 2.4380 8.8093 8.8093 9.4384 9.4384 9.7678 9.7678 10.2215 10.2215 k = 0.4259 0.2459 0.4460 ( 3516 PWs) bands (ev): -22.2646 -22.2646 -10.1335 -10.1335 -9.9261 -9.9261 -8.6623 -8.6623 -6.8584 -6.8584 -6.6615 -6.6615 1.1484 1.1484 1.4362 1.4362 1.6109 1.6109 2.0703 2.0703 2.2772 2.2772 2.4576 2.4576 8.7819 8.7819 9.4666 9.4666 9.7605 9.7605 10.1852 10.1852 k = 0.4213 0.2432 0.4612 ( 3525 PWs) bands (ev): -22.2644 -22.2644 -10.1338 -10.1338 -9.9319 -9.9319 -8.6593 -8.6593 -6.8572 -6.8572 -6.6604 -6.6604 1.1168 1.1168 1.4347 1.4347 1.6236 1.6236 2.0688 2.0688 2.3027 2.3027 2.4772 2.4772 8.7559 8.7559 9.4950 9.4950 9.7521 9.7521 10.1509 10.1509 k = 0.4167 0.2406 0.4763 ( 3521 PWs) bands (ev): -22.2642 -22.2642 -10.1350 -10.1350 -9.9362 -9.9362 -8.6567 -8.6567 -6.8568 -6.8568 -6.6586 -6.6586 1.0859 1.0859 1.4346 1.4346 1.6356 1.6356 2.0684 2.0684 2.3255 2.3255 2.4967 2.4967 8.7313 8.7313 9.5230 9.5230 9.7424 9.7424 10.1200 10.1200 k = 0.4120 0.2379 0.4914 ( 3525 PWs) bands (ev): -22.2641 -22.2641 -10.1373 -10.1373 -9.9390 -9.9390 -8.6545 -8.6545 -6.8572 -6.8572 -6.6559 -6.6559 1.0561 1.0561 1.4359 1.4359 1.6465 1.6465 2.0692 2.0692 2.3454 2.3454 2.5162 2.5162 8.7081 8.7081 9.5497 9.5497 9.7314 9.7314 10.0936 10.0936 k = 0.4074 0.2352 0.5065 ( 3521 PWs) bands (ev): -22.2639 -22.2639 -10.1408 -10.1408 -9.9401 -9.9401 -8.6527 -8.6527 -6.8584 -6.8584 -6.6526 -6.6526 1.0277 1.0277 1.4382 1.4382 1.6559 1.6559 2.0716 2.0716 2.3622 2.3622 2.5355 2.5355 8.6865 8.6865 9.5735 9.5735 9.7201 9.7201 10.0725 10.0725 k = 0.4028 0.2325 0.5217 ( 3515 PWs) bands (ev): -22.2637 -22.2637 -10.1453 -10.1453 -9.9395 -9.9395 -8.6515 -8.6515 -6.8603 -6.8603 -6.6486 -6.6486 1.0009 1.0009 1.4415 1.4415 1.6635 1.6635 2.0757 2.0757 2.3760 2.3760 2.5545 2.5545 8.6664 8.6664 9.5916 9.5916 9.7113 9.7113 10.0572 10.0572 k = 0.3981 0.2299 0.5368 ( 3509 PWs) bands (ev): -22.2636 -22.2636 -10.1508 -10.1508 -9.9373 -9.9373 -8.6506 -8.6506 -6.8629 -6.8629 -6.6441 -6.6441 0.9757 0.9757 1.4456 1.4456 1.6691 1.6691 2.0818 2.0818 2.3871 2.3871 2.5726 2.5726 8.6478 8.6478 9.5995 9.5995 9.7095 9.7095 10.0475 10.0475 k = 0.3935 0.2272 0.5519 ( 3511 PWs) bands (ev): -22.2634 -22.2634 -10.1570 -10.1570 -9.9337 -9.9337 -8.6503 -8.6503 -6.8660 -6.8660 -6.6392 -6.6392 0.9525 0.9525 1.4503 1.4503 1.6725 1.6725 2.0900 2.0900 2.3957 2.3957 2.5895 2.5895 8.6307 8.6307 9.5950 9.5950 9.7176 9.7176 10.0429 10.0429 k = 0.3889 0.2245 0.5670 ( 3515 PWs) bands (ev): -22.2633 -22.2633 -10.1639 -10.1639 -9.9286 -9.9286 -8.6505 -8.6505 -6.8696 -6.8696 -6.6341 -6.6341 0.9314 0.9314 1.4555 1.4555 1.6735 1.6735 2.1003 2.1003 2.4022 2.4022 2.6047 2.6047 8.6150 8.6150 9.5818 9.5818 9.7325 9.7325 10.0426 10.0426 k = 0.3843 0.2219 0.5821 ( 3509 PWs) bands (ev): -22.2632 -22.2632 -10.1711 -10.1711 -9.9224 -9.9224 -8.6511 -8.6511 -6.8736 -6.8736 -6.6288 -6.6288 0.9124 0.9124 1.4609 1.4609 1.6723 1.6723 2.1126 2.1126 2.4070 2.4070 2.6177 2.6177 8.6007 8.6007 9.5650 9.5650 9.7500 9.7500 10.0459 10.0459 k = 0.3796 0.2192 0.5973 ( 3506 PWs) bands (ev): -22.2631 -22.2631 -10.1785 -10.1785 -9.9151 -9.9151 -8.6522 -8.6522 -6.8778 -6.8778 -6.6236 -6.6236 0.8958 0.8958 1.4663 1.4663 1.6688 1.6688 2.1267 2.1267 2.4104 2.4104 2.6282 2.6282 8.5878 8.5878 9.5481 9.5481 9.7674 9.7674 10.0519 10.0519 k = 0.3750 0.2165 0.6124 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.6250-0.0722 0.4082 ( 3512 PWs) bands (ev): -22.2631 -22.2631 -10.1860 -10.1860 -9.9070 -9.9070 -8.6537 -8.6537 -6.8822 -6.8822 -6.6186 -6.6186 0.8815 0.8815 1.4716 1.4716 1.6633 1.6633 2.1424 2.1424 2.4127 2.4127 2.6358 2.6358 8.5761 8.5761 9.5331 9.5331 9.7831 9.7831 10.0599 10.0599 k = 0.6172-0.0857 0.4082 ( 3504 PWs) bands (ev): -22.2630 -22.2630 -10.1984 -10.1984 -9.8925 -9.8925 -8.6569 -8.6569 -6.8898 -6.8898 -6.6104 -6.6104 0.8601 0.8601 1.4804 1.4804 1.6527 1.6527 2.1694 2.1694 2.4154 2.4154 2.6460 2.6460 8.5569 8.5569 9.5105 9.5105 9.8081 9.8081 10.0768 10.0768 k = 0.6094-0.0992 0.4082 ( 3500 PWs) bands (ev): -22.2630 -22.2630 -10.2104 -10.2104 -9.8776 -9.8776 -8.6605 -8.6605 -6.8974 -6.8974 -6.6022 -6.6022 0.8395 0.8395 1.4894 1.4894 1.6428 1.6428 2.1951 2.1951 2.4170 2.4170 2.6560 2.6560 8.5365 8.5365 9.4892 9.4892 9.8332 9.8332 10.0976 10.0976 k = 0.6016-0.1128 0.4082 ( 3492 PWs) bands (ev): -22.2629 -22.2629 -10.2218 -10.2218 -9.8627 -9.8627 -8.6646 -8.6646 -6.9051 -6.9051 -6.5943 -6.5943 0.8201 0.8201 1.4983 1.4983 1.6339 1.6339 2.2193 2.2193 2.4180 2.4180 2.6654 2.6654 8.5153 8.5153 9.4696 9.4696 9.8582 9.8582 10.1222 10.1222 k = 0.5938-0.1263 0.4082 ( 3492 PWs) bands (ev): -22.2629 -22.2629 -10.2327 -10.2327 -9.8480 -9.8480 -8.6690 -8.6690 -6.9126 -6.9126 -6.5866 -6.5866 0.8017 0.8017 1.5072 1.5072 1.6257 1.6257 2.2418 2.2418 2.4185 2.4185 2.6743 2.6743 8.4934 8.4934 9.4518 9.4518 9.8826 9.8826 10.1503 10.1503 k = 0.5859-0.1398 0.4082 ( 3492 PWs) bands (ev): -22.2628 -22.2628 -10.2428 -10.2428 -9.8335 -9.8335 -8.6735 -8.6735 -6.9199 -6.9199 -6.5793 -6.5793 0.7845 0.7845 1.5157 1.5157 1.6184 1.6184 2.2626 2.2626 2.4189 2.4189 2.6824 2.6824 8.4713 8.4713 9.4360 9.4360 9.9062 9.9062 10.1816 10.1816 k = 0.5781-0.1534 0.4082 ( 3500 PWs) bands (ev): -22.2628 -22.2628 -10.2522 -10.2522 -9.8196 -9.8196 -8.6782 -8.6782 -6.9269 -6.9269 -6.5723 -6.5723 0.7687 0.7687 1.5238 1.5238 1.6119 1.6119 2.2813 2.2813 2.4194 2.4194 2.6897 2.6897 8.4492 8.4492 9.4221 9.4221 9.9288 9.9288 10.2158 10.2158 k = 0.5703-0.1669 0.4082 ( 3506 PWs) bands (ev): -22.2628 -22.2628 -10.2609 -10.2609 -9.8063 -9.8063 -8.6830 -8.6830 -6.9335 -6.9335 -6.5659 -6.5659 0.7541 0.7541 1.5312 1.5312 1.6064 1.6064 2.2980 2.2980 2.4201 2.4201 2.6962 2.6962 8.4277 8.4277 9.4101 9.4101 9.9501 9.9501 10.2524 10.2524 k = 0.5625-0.1804 0.4082 ( 3502 PWs) bands (ev): -22.2628 -22.2628 -10.2687 -10.2687 -9.7938 -9.7938 -8.6876 -8.6876 -6.9396 -6.9396 -6.5599 -6.5599 0.7409 0.7409 1.5379 1.5379 1.6018 1.6018 2.3125 2.3125 2.4213 2.4213 2.7019 2.7019 8.4072 8.4072 9.3999 9.3999 9.9700 9.9700 10.2906 10.2906 k = 0.5547-0.1940 0.4082 ( 3506 PWs) bands (ev): -22.2628 -22.2628 -10.2756 -10.2756 -9.7824 -9.7824 -8.6921 -8.6921 -6.9452 -6.9452 -6.5546 -6.5546 0.7292 0.7292 1.5436 1.5436 1.5983 1.5983 2.3246 2.3246 2.4230 2.4230 2.7069 2.7069 8.3879 8.3879 9.3912 9.3912 9.9881 9.9881 10.3295 10.3295 k = 0.5469-0.2075 0.4082 ( 3510 PWs) bands (ev): -22.2628 -22.2628 -10.2817 -10.2817 -9.7721 -9.7721 -8.6962 -8.6962 -6.9501 -6.9501 -6.5498 -6.5498 0.7189 0.7189 1.5481 1.5481 1.5959 1.5959 2.3344 2.3344 2.4252 2.4252 2.7111 2.7111 8.3705 8.3705 9.3841 9.3841 10.0043 10.0043 10.3679 10.3679 k = 0.5391-0.2210 0.4082 ( 3514 PWs) bands (ev): -22.2628 -22.2628 -10.2869 -10.2869 -9.7631 -9.7631 -8.7000 -8.7000 -6.9544 -6.9544 -6.5457 -6.5457 0.7102 0.7102 1.5514 1.5514 1.5945 1.5945 2.3420 2.3420 2.4278 2.4278 2.7145 2.7145 8.3551 8.3551 9.3783 9.3783 10.0184 10.0184 10.4041 10.4041 k = 0.5312-0.2345 0.4082 ( 3512 PWs) bands (ev): -22.2628 -22.2628 -10.2911 -10.2911 -9.7555 -9.7555 -8.7032 -8.7032 -6.9580 -6.9580 -6.5423 -6.5423 0.7030 0.7030 1.5536 1.5536 1.5940 1.5940 2.3476 2.3476 2.4306 2.4306 2.7173 2.7173 8.3421 8.3421 9.3737 9.3737 10.0302 10.0302 10.4359 10.4359 k = 0.5234-0.2481 0.4082 ( 3508 PWs) bands (ev): -22.2628 -22.2628 -10.2945 -10.2945 -9.7495 -9.7495 -8.7058 -8.7058 -6.9608 -6.9608 -6.5397 -6.5397 0.6973 0.6973 1.5549 1.5549 1.5941 1.5941 2.3515 2.3515 2.4332 2.4332 2.7194 2.7194 8.3317 8.3317 9.3703 9.3703 10.0396 10.0396 10.4608 10.4608 k = 0.5156-0.2616 0.4082 ( 3496 PWs) bands (ev): -22.2628 -22.2628 -10.2968 -10.2968 -9.7451 -9.7451 -8.7077 -8.7077 -6.9629 -6.9629 -6.5378 -6.5378 0.6933 0.6933 1.5556 1.5556 1.5945 1.5945 2.3541 2.3541 2.4353 2.4353 2.7209 2.7209 8.3241 8.3241 9.3679 9.3679 10.0463 10.0463 10.4773 10.4773 k = 0.5078-0.2751 0.4082 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2983 -10.2983 -9.7425 -9.7425 -8.7089 -8.7089 -6.9641 -6.9641 -6.5366 -6.5366 0.6909 0.6909 1.5558 1.5558 1.5949 1.5949 2.3555 2.3555 2.4367 2.4367 2.7218 2.7218 8.3195 8.3195 9.3665 9.3665 10.0504 10.0504 10.4860 10.4860 k = 0.5000-0.2887 0.4082 ( 3490 PWs) bands (ev): -22.2628 -22.2628 -10.2988 -10.2988 -9.7416 -9.7416 -8.7093 -8.7093 -6.9645 -6.9645 -6.5362 -6.5362 0.6901 0.6901 1.5559 1.5559 1.5950 1.5950 2.3560 2.3560 2.4372 2.4372 2.7221 2.7221 8.3180 8.3180 9.3660 9.3660 10.0518 10.0518 10.4886 10.4886 Writing output data file BaCl2.save init_run : 0.38s CPU 0.48s WALL ( 1 calls) electrons : 81.40s CPU 82.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.40s CPU 82.65s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 292 calls) cegterg : 75.20s CPU 76.18s WALL ( 355 calls) Called by sum_band: Called by *egterg: h_psi : 47.26s CPU 47.83s WALL ( 6698 calls) s_psi : 1.77s CPU 1.84s WALL ( 6698 calls) g_psi : 0.10s CPU 0.11s WALL ( 6051 calls) cdiaghg : 25.04s CPU 25.35s WALL ( 6343 calls) cegterg:over : 2.00s CPU 2.06s WALL ( 6051 calls) cegterg:upda : 1.70s CPU 1.73s WALL ( 6051 calls) cegterg:last : 0.96s CPU 0.97s WALL ( 1021 calls) cdiaghg:chol : 1.25s CPU 1.36s WALL ( 6343 calls) cdiaghg:inve : 0.69s CPU 0.68s WALL ( 6343 calls) cdiaghg:para : 1.41s CPU 1.43s WALL ( 12686 calls) Called by h_psi: h_psi:vloc : 43.04s CPU 43.59s WALL ( 6698 calls) h_psi:vnl : 4.14s CPU 4.16s WALL ( 6698 calls) add_vuspsi : 2.36s CPU 2.24s WALL ( 6698 calls) General routines calbec : 1.74s CPU 1.91s WALL ( 6698 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 40.78s CPU 41.25s WALL ( 414408 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.11s WALL ( 584 calls) Parallel routines fft_scatter : 12.58s CPU 12.86s WALL ( 414431 calls) PWSCF : 1m31.07s CPU 1m39.83s WALL This run was terminated on: 13:57:24 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=